Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10184. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 28-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoTSblyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine gfprint pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------- ex2endoTSblyp ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.99032 -1.3567 0.29062 H 0.8359 -2.43006 0.18833 C 0.60036 -0.70423 1.45241 C 0.60045 0.7037 1.45269 C 0.99081 1.35669 0.29136 H 0.83654 2.43011 0.18958 C 2.08094 -0.77122 -0.57437 H 2.01857 -1.15685 -1.60875 H 3.05442 -1.1369 -0.18247 C 2.081 0.77134 -0.57423 H 2.01813 1.15714 -1.60852 H 3.05469 1.13691 -0.18276 H 0.13882 -1.24981 2.27018 H 0.13863 1.24895 2.27053 C -2.40391 0. 0.32823 H -3.44952 -0.00014 -0.00411 H -2.23741 0.00009 1.41339 O -1.74908 -1.16421 -0.2438 O -1.74938 1.16431 -0.24396 C -0.62265 0.69982 -0.9559 H -0.29515 1.41464 -1.68638 C -0.62243 -0.69954 -0.95584 H -0.29535 -1.41411 -1.68677 Add virtual bond connecting atoms C20 and C5 Dist= 4.05D+00. Add virtual bond connecting atoms C22 and C1 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3884 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.5101 calculate D2E/DX2 analytically ! ! R4 R(1,22) 2.1416 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.4079 calculate D2E/DX2 analytically ! ! R6 R(3,13) 1.086 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.3883 calculate D2E/DX2 analytically ! ! R8 R(4,14) 1.086 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(5,10) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(5,20) 2.1425 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1057 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.1113 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5426 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.1057 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.1113 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0972 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0979 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.4531 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.4531 calculate D2E/DX2 analytically ! ! R21 R(18,22) 1.4115 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.4114 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0732 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.3994 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0732 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.1238 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.5092 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 98.1035 calculate D2E/DX2 analytically ! ! A4 A(3,1,7) 119.9984 calculate D2E/DX2 analytically ! ! A5 A(3,1,22) 97.5455 calculate D2E/DX2 analytically ! ! A6 A(7,1,22) 95.2511 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 118.0407 calculate D2E/DX2 analytically ! ! A8 A(1,3,13) 120.8901 calculate D2E/DX2 analytically ! ! A9 A(4,3,13) 120.1493 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.047 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 120.1447 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.8875 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.1232 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 120.0101 calculate D2E/DX2 analytically ! ! A15 A(4,5,20) 97.5283 calculate D2E/DX2 analytically ! ! A16 A(6,5,10) 115.5115 calculate D2E/DX2 analytically ! ! A17 A(6,5,20) 98.1103 calculate D2E/DX2 analytically ! ! A18 A(10,5,20) 95.2293 calculate D2E/DX2 analytically ! ! A19 A(1,7,8) 111.0942 calculate D2E/DX2 analytically ! ! A20 A(1,7,9) 107.6421 calculate D2E/DX2 analytically ! ! A21 A(1,7,10) 112.8099 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 105.3408 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.4174 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 109.2078 calculate D2E/DX2 analytically ! ! A25 A(5,10,7) 112.8084 calculate D2E/DX2 analytically ! ! A26 A(5,10,11) 111.0931 calculate D2E/DX2 analytically ! ! A27 A(5,10,12) 107.6451 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 110.4158 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 109.2095 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 105.3406 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 116.3559 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.0671 calculate D2E/DX2 analytically ! ! A33 A(16,15,19) 108.0657 calculate D2E/DX2 analytically ! ! A34 A(17,15,18) 108.7133 calculate D2E/DX2 analytically ! ! A35 A(17,15,19) 108.7138 calculate D2E/DX2 analytically ! ! A36 A(18,15,19) 106.4976 calculate D2E/DX2 analytically ! ! A37 A(15,18,22) 107.1301 calculate D2E/DX2 analytically ! ! A38 A(15,19,20) 107.1285 calculate D2E/DX2 analytically ! ! A39 A(5,20,19) 101.9249 calculate D2E/DX2 analytically ! ! A40 A(5,20,21) 87.835 calculate D2E/DX2 analytically ! ! A41 A(5,20,22) 107.8449 calculate D2E/DX2 analytically ! ! A42 A(19,20,21) 111.5758 calculate D2E/DX2 analytically ! ! A43 A(19,20,22) 109.2201 calculate D2E/DX2 analytically ! ! A44 A(21,20,22) 131.7612 calculate D2E/DX2 analytically ! ! A45 A(1,22,18) 101.9157 calculate D2E/DX2 analytically ! ! A46 A(1,22,20) 107.8783 calculate D2E/DX2 analytically ! ! A47 A(1,22,23) 87.8554 calculate D2E/DX2 analytically ! ! A48 A(18,22,20) 109.2145 calculate D2E/DX2 analytically ! ! A49 A(18,22,23) 111.5703 calculate D2E/DX2 analytically ! ! A50 A(20,22,23) 131.7451 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -169.0586 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,13) -0.0198 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) 35.4506 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,13) -155.5106 calculate D2E/DX2 analytically ! ! D5 D(22,1,3,4) -65.098 calculate D2E/DX2 analytically ! ! D6 D(22,1,3,13) 103.9407 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,8) 45.0848 calculate D2E/DX2 analytically ! ! D8 D(2,1,7,9) -69.7648 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,10) 169.6864 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,8) -158.3415 calculate D2E/DX2 analytically ! ! D11 D(3,1,7,9) 86.809 calculate D2E/DX2 analytically ! ! D12 D(3,1,7,10) -33.7399 calculate D2E/DX2 analytically ! ! D13 D(22,1,7,8) -56.4931 calculate D2E/DX2 analytically ! ! D14 D(22,1,7,9) -171.3427 calculate D2E/DX2 analytically ! ! D15 D(22,1,7,10) 68.1085 calculate D2E/DX2 analytically ! ! D16 D(2,1,22,18) 64.3503 calculate D2E/DX2 analytically ! ! D17 D(2,1,22,20) 179.279 calculate D2E/DX2 analytically ! ! D18 D(2,1,22,23) -47.2481 calculate D2E/DX2 analytically ! ! D19 D(3,1,22,18) -57.67 calculate D2E/DX2 analytically ! ! D20 D(3,1,22,20) 57.2586 calculate D2E/DX2 analytically ! ! D21 D(3,1,22,23) -169.2685 calculate D2E/DX2 analytically ! ! D22 D(7,1,22,18) -178.9112 calculate D2E/DX2 analytically ! ! D23 D(7,1,22,20) -63.9826 calculate D2E/DX2 analytically ! ! D24 D(7,1,22,23) 69.4903 calculate D2E/DX2 analytically ! ! D25 D(1,3,4,5) -0.0172 calculate D2E/DX2 analytically ! ! D26 D(1,3,4,14) 169.1006 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,5) -169.1402 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,14) -0.0224 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 169.0604 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,10) -35.4126 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,20) 65.1027 calculate D2E/DX2 analytically ! ! D32 D(14,4,5,6) 0.0271 calculate D2E/DX2 analytically ! ! D33 D(14,4,5,10) 155.5541 calculate D2E/DX2 analytically ! ! D34 D(14,4,5,20) -103.9306 calculate D2E/DX2 analytically ! ! D35 D(4,5,10,7) 33.691 calculate D2E/DX2 analytically ! ! D36 D(4,5,10,11) 158.2887 calculate D2E/DX2 analytically ! ! D37 D(4,5,10,12) -86.8611 calculate D2E/DX2 analytically ! ! D38 D(6,5,10,7) -169.7014 calculate D2E/DX2 analytically ! ! D39 D(6,5,10,11) -45.1038 calculate D2E/DX2 analytically ! ! D40 D(6,5,10,12) 69.7465 calculate D2E/DX2 analytically ! ! D41 D(20,5,10,7) -68.1264 calculate D2E/DX2 analytically ! ! D42 D(20,5,10,11) 56.4712 calculate D2E/DX2 analytically ! ! D43 D(20,5,10,12) 171.3215 calculate D2E/DX2 analytically ! ! D44 D(4,5,20,19) 57.6744 calculate D2E/DX2 analytically ! ! D45 D(4,5,20,21) 169.2745 calculate D2E/DX2 analytically ! ! D46 D(4,5,20,22) -57.2519 calculate D2E/DX2 analytically ! ! D47 D(6,5,20,19) -64.3427 calculate D2E/DX2 analytically ! ! D48 D(6,5,20,21) 47.2575 calculate D2E/DX2 analytically ! ! D49 D(6,5,20,22) -179.269 calculate D2E/DX2 analytically ! ! D50 D(10,5,20,19) 178.9198 calculate D2E/DX2 analytically ! ! D51 D(10,5,20,21) -69.4801 calculate D2E/DX2 analytically ! ! D52 D(10,5,20,22) 63.9935 calculate D2E/DX2 analytically ! ! D53 D(1,7,10,5) 0.0256 calculate D2E/DX2 analytically ! ! D54 D(1,7,10,11) -124.9416 calculate D2E/DX2 analytically ! ! D55 D(1,7,10,12) 119.6785 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,5) 124.9964 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) 0.0293 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) -115.3507 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,5) -119.6234 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) 115.4094 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) 0.0295 calculate D2E/DX2 analytically ! ! D62 D(16,15,18,22) 124.6536 calculate D2E/DX2 analytically ! ! D63 D(17,15,18,22) -108.2228 calculate D2E/DX2 analytically ! ! D64 D(19,15,18,22) 8.7531 calculate D2E/DX2 analytically ! ! D65 D(16,15,19,20) -124.6546 calculate D2E/DX2 analytically ! ! D66 D(17,15,19,20) 108.2225 calculate D2E/DX2 analytically ! ! D67 D(18,15,19,20) -8.7532 calculate D2E/DX2 analytically ! ! D68 D(15,18,22,1) 108.4087 calculate D2E/DX2 analytically ! ! D69 D(15,18,22,20) -5.5333 calculate D2E/DX2 analytically ! ! D70 D(15,18,22,23) -159.1672 calculate D2E/DX2 analytically ! ! D71 D(15,19,20,5) -108.3772 calculate D2E/DX2 analytically ! ! D72 D(15,19,20,21) 159.2161 calculate D2E/DX2 analytically ! ! D73 D(15,19,20,22) 5.5337 calculate D2E/DX2 analytically ! ! D74 D(5,20,22,1) -0.0033 calculate D2E/DX2 analytically ! ! D75 D(5,20,22,18) 110.0058 calculate D2E/DX2 analytically ! ! D76 D(5,20,22,23) -103.6042 calculate D2E/DX2 analytically ! ! D77 D(19,20,22,1) -110.0095 calculate D2E/DX2 analytically ! ! D78 D(19,20,22,18) -0.0003 calculate D2E/DX2 analytically ! ! D79 D(19,20,22,23) 146.3896 calculate D2E/DX2 analytically ! ! D80 D(21,20,22,1) 103.5436 calculate D2E/DX2 analytically ! ! D81 D(21,20,22,18) -146.4472 calculate D2E/DX2 analytically ! ! D82 D(21,20,22,23) -0.0573 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.990324 -1.356695 0.290621 2 1 0 0.835899 -2.430058 0.188333 3 6 0 0.600360 -0.704229 1.452414 4 6 0 0.600449 0.703699 1.452687 5 6 0 0.990813 1.356687 0.291359 6 1 0 0.836540 2.430111 0.189577 7 6 0 2.080945 -0.771221 -0.574370 8 1 0 2.018573 -1.156848 -1.608753 9 1 0 3.054422 -1.136903 -0.182469 10 6 0 2.081001 0.771340 -0.574225 11 1 0 2.018128 1.157139 -1.608519 12 1 0 3.054693 1.136908 -0.182762 13 1 0 0.138815 -1.249813 2.270176 14 1 0 0.138627 1.248954 2.270526 15 6 0 -2.403910 0.000000 0.328226 16 1 0 -3.449516 -0.000141 -0.004114 17 1 0 -2.237405 0.000087 1.413385 18 8 0 -1.749083 -1.164207 -0.243802 19 8 0 -1.749377 1.164313 -0.243960 20 6 0 -0.622652 0.699820 -0.955899 21 1 0 -0.295148 1.414639 -1.686375 22 6 0 -0.622432 -0.699538 -0.955837 23 1 0 -0.295346 -1.414105 -1.686772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089228 0.000000 3 C 1.388361 2.152177 0.000000 4 C 2.397420 3.387397 1.407928 0.000000 5 C 2.713382 3.791312 2.397473 1.388330 0.000000 6 H 3.791274 4.860169 3.387422 2.152135 1.089219 7 C 1.510114 2.209886 2.510871 2.911394 2.542807 8 H 2.169068 2.499860 3.403959 3.852937 3.314298 9 H 2.128996 2.594530 2.980347 3.476138 3.271236 10 C 2.542846 3.518625 2.911506 2.510972 1.510092 11 H 3.313982 4.182622 3.852800 3.403881 2.169039 12 H 3.271661 4.217109 3.476685 2.980885 2.129012 13 H 2.157575 2.492584 1.086011 2.167396 3.381636 14 H 3.381541 4.284489 2.167355 1.086022 2.157529 15 C 3.655525 4.052297 3.284110 3.284171 3.655968 16 H 4.651805 4.930143 4.361045 4.361178 4.652398 17 H 3.676913 4.105065 2.924123 2.924043 3.677050 18 O 2.797679 2.910541 2.934043 3.447818 3.761427 19 O 3.761279 4.448599 3.448246 2.934699 2.798610 20 C 2.895645 3.637688 3.044188 2.701347 2.142521 21 H 3.638852 4.424420 3.891469 3.340844 2.359764 22 C 2.141610 2.535854 2.700910 3.043928 2.895880 23 H 2.359306 2.414103 3.340764 3.891497 3.639299 6 7 8 9 10 6 H 0.000000 7 C 3.518620 0.000000 8 H 4.182997 1.105688 0.000000 9 H 4.216753 1.111291 1.762858 0.000000 10 C 2.209886 1.542561 2.189076 2.177708 0.000000 11 H 2.499951 2.189060 2.313987 2.893122 1.105693 12 H 2.594458 2.177728 2.892803 2.273811 1.111287 13 H 4.284572 3.477407 4.311406 3.811690 3.993465 14 H 2.492501 3.993387 4.936688 4.495704 3.477577 15 C 4.052799 4.639330 4.964730 5.598816 4.639376 16 H 4.930914 5.612999 5.814880 6.604941 5.613094 17 H 4.105102 4.816039 5.346510 5.642954 4.816021 18 O 4.448863 3.864302 4.007290 4.803974 4.304075 19 O 2.911557 4.304280 4.631187 5.326900 3.864621 20 C 2.536782 3.101445 3.293859 4.182418 2.731397 21 H 2.414766 3.414726 3.460040 4.471210 2.701258 22 C 3.638032 2.731099 2.758684 3.782677 3.101235 23 H 4.424912 2.701388 2.329483 3.682487 3.414814 11 12 13 14 15 11 H 0.000000 12 H 1.762855 0.000000 13 H 4.936548 4.496186 0.000000 14 H 4.311374 3.812429 2.498767 0.000000 15 C 4.964310 5.599108 3.434917 3.434663 0.000000 16 H 5.814511 6.605265 4.428340 4.428205 1.097152 17 H 5.346048 5.643257 2.818291 2.817781 1.097859 18 O 4.630656 5.326830 3.145087 3.963413 1.453063 19 O 4.007015 4.804538 3.964108 3.145531 1.453078 20 C 2.758400 3.783075 3.845577 3.360195 2.304692 21 H 2.328865 3.682312 4.789773 3.984053 3.241404 22 C 3.293296 4.182275 3.359979 3.845159 2.304742 23 H 3.459708 4.471295 3.984084 4.789616 3.241289 16 17 18 19 20 16 H 0.000000 17 H 1.865078 0.000000 18 O 2.074602 2.083341 0.000000 19 O 2.074597 2.083359 2.328520 0.000000 20 C 3.063821 2.951366 2.291403 1.411425 0.000000 21 H 3.844690 3.921968 3.293234 2.063494 1.073229 22 C 3.063876 2.951411 1.411472 2.291444 1.399358 23 H 3.844401 3.922054 2.063483 3.293046 2.260527 21 22 23 21 H 0.000000 22 C 2.260651 0.000000 23 H 2.828744 1.073246 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.990324 -1.356695 0.290621 2 1 0 0.835899 -2.430058 0.188333 3 6 0 0.600360 -0.704229 1.452414 4 6 0 0.600449 0.703699 1.452687 5 6 0 0.990813 1.356687 0.291359 6 1 0 0.836540 2.430111 0.189577 7 6 0 2.080945 -0.771221 -0.574370 8 1 0 2.018573 -1.156848 -1.608753 9 1 0 3.054422 -1.136903 -0.182469 10 6 0 2.081001 0.771340 -0.574225 11 1 0 2.018128 1.157139 -1.608519 12 1 0 3.054693 1.136908 -0.182762 13 1 0 0.138815 -1.249813 2.270176 14 1 0 0.138627 1.248954 2.270526 15 6 0 -2.403910 0.000000 0.328226 16 1 0 -3.449516 -0.000141 -0.004114 17 1 0 -2.237405 0.000087 1.413385 18 8 0 -1.749083 -1.164207 -0.243802 19 8 0 -1.749377 1.164313 -0.243960 20 6 0 -0.622652 0.699820 -0.955899 21 1 0 -0.295148 1.414639 -1.686375 22 6 0 -0.622432 -0.699538 -0.955837 23 1 0 -0.295346 -1.414105 -1.686772 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532918 1.0814380 0.9943063 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.871441286195 -2.563781967240 0.549194259783 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.871441286195 -2.563781967240 0.549194259783 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.871441286195 -2.563781967240 0.549194259783 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.871441286195 -2.563781967240 0.549194259783 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 1.579620259227 -4.592144068501 0.355897953103 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 1.579620259227 -4.592144068501 0.355897953103 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 1.134516166391 -1.330799891190 2.744664852887 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 1.134516166391 -1.330799891190 2.744664852887 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 1.134516166391 -1.330799891190 2.744664852887 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 1.134516166391 -1.330799891190 2.744664852887 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 1.134684442388 1.329798443626 2.745180748121 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 12 SP 3 bf 34 - 37 1.134684442388 1.329798443626 2.745180748121 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 13 SP 1 bf 38 - 41 1.134684442388 1.329798443626 2.745180748121 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 1.134684442388 1.329798443626 2.745180748121 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 1.872365536440 2.563766906630 0.550588877670 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 16 SP 3 bf 49 - 52 1.872365536440 2.563766906630 0.550588877670 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 17 SP 1 bf 53 - 56 1.872365536440 2.563766906630 0.550588877670 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 1.872365536440 2.563766906630 0.550588877670 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 1.580831885642 4.592244300999 0.358248772412 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 1.580831885642 4.592244300999 0.358248772412 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 3.932416328549 -1.457396519320 -1.085401837627 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 3.932416328549 -1.457396519320 -1.085401837627 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 3.932416328549 -1.457396519320 -1.085401837627 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 3.932416328549 -1.457396519320 -1.085401837627 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 3.814550305436 -2.186125934763 -3.040102424140 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 3.814550305436 -2.186125934763 -3.040102424140 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 5.772021231740 -2.148435413532 -0.344816276423 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 5.772021231740 -2.148435413532 -0.344816276423 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 3.932522252226 1.457621313947 -1.085127827338 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 3.932522252226 1.457621313947 -1.085127827338 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 3.932522252226 1.457621313947 -1.085127827338 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 3.932522252226 1.457621313947 -1.085127827338 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.813709525837 2.186675770323 -3.039660228225 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 3.813709525837 2.186675770323 -3.039660228225 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 5.772533493473 2.148444654394 -0.345369966180 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 5.772533493473 2.148444654394 -0.345369966180 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 0.262322483368 -2.361804204049 4.290011074768 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 0.262322483368 -2.361804204049 4.290011074768 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 0.261967375246 2.360181095856 4.290672478914 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 0.261967375246 2.360181095856 4.290672478914 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.542731317651 0.000000246484 0.620257411011 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.542731317651 0.000000246484 0.620257411011 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.542731317651 0.000000246484 0.620257411011 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.542731317651 0.000000246484 0.620257411011 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -6.518640300562 -0.000266137786 -0.007774171993 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -6.518640300562 -0.000266137786 -0.007774171993 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 47 S 3 bf 124 - 124 -4.228082467889 0.000164641970 2.670910731647 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 48 S 1 bf 125 - 125 -4.228082467889 0.000164641970 2.670910731647 0.1612777588D+00 0.1000000000D+01 Atom O18 Shell 49 S 6 bf 126 - 126 -3.305287697960 -2.200032187537 -0.460718849332 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 O18 Shell 50 SP 3 bf 127 - 130 -3.305287697960 -2.200032187537 -0.460718849332 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 O18 Shell 51 SP 1 bf 131 - 134 -3.305287697960 -2.200032187537 -0.460718849332 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 52 D 1 bf 135 - 140 -3.305287697960 -2.200032187537 -0.460718849332 0.8000000000D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.305843127980 2.200232907429 -0.461017426061 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.305843127980 2.200232907429 -0.461017426061 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.305843127980 2.200232907429 -0.461017426061 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.305843127980 2.200232907429 -0.461017426061 0.8000000000D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 -1.176641480719 1.322468274465 -1.806387159381 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 C20 Shell 58 SP 3 bf 157 - 160 -1.176641480719 1.322468274465 -1.806387159381 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 C20 Shell 59 SP 1 bf 161 - 164 -1.176641480719 1.322468274465 -1.806387159381 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 -1.176641480719 1.322468274465 -1.806387159381 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 -0.557748567412 2.673280398026 -3.186786746027 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 -0.557748567412 2.673280398026 -3.186786746027 0.1612777588D+00 0.1000000000D+01 Atom C22 Shell 63 S 6 bf 173 - 173 -1.176225830792 -1.321935107412 -1.806269996361 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 C22 Shell 64 SP 3 bf 174 - 177 -1.176225830792 -1.321935107412 -1.806269996361 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 C22 Shell 65 SP 1 bf 178 - 181 -1.176225830792 -1.321935107412 -1.806269996361 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 66 D 1 bf 182 - 187 -1.176225830792 -1.321935107412 -1.806269996361 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -0.558122914757 -2.672271062005 -3.187536967302 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 -0.558122914757 -2.672271062005 -3.187536967302 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 658.6028635046 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.75D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485116257 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D-01 1.77D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.16D-02 3.19D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.13D-05 1.41D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.73D-07 6.30D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.85D-10 1.84D-06. 60 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.64D-13 4.72D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.38D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 391 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 -- -19.16392 -19.16389 -10.28646 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18713 -10.18712 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83718 -0.75776 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49187 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44311 -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 -0.27337 -0.19883 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00591 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 0.18604 0.19400 Alpha virt. eigenvalues -- 0.20105 0.20492 0.24265 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30902 0.31327 0.32776 0.36082 0.43474 Alpha virt. eigenvalues -- 0.46752 0.47747 0.49765 0.50620 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56730 0.56856 0.57741 Alpha virt. eigenvalues -- 0.58339 0.60443 0.64147 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68822 0.70220 0.72661 0.74490 0.77437 Alpha virt. eigenvalues -- 0.77590 0.80107 0.81624 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 -- 1.06449 1.08626 1.12203 1.14493 1.14720 Alpha virt. eigenvalues -- 1.19661 1.22466 1.23177 1.24548 1.29737 Alpha virt. eigenvalues -- 1.34487 1.37465 1.43127 1.44011 1.46360 Alpha virt. eigenvalues -- 1.47633 1.48044 1.54388 1.58075 1.63308 Alpha virt. eigenvalues -- 1.65281 1.65741 1.71052 1.72673 1.75631 Alpha virt. eigenvalues -- 1.76378 1.78708 1.85416 1.86719 1.89050 Alpha virt. eigenvalues -- 1.90424 1.93702 1.97110 1.98520 1.99431 Alpha virt. eigenvalues -- 2.01700 2.02781 2.02906 2.07053 2.09493 Alpha virt. eigenvalues -- 2.12025 2.15209 2.17238 2.19873 2.24162 Alpha virt. eigenvalues -- 2.24890 2.28817 2.29747 2.31931 2.32810 Alpha virt. eigenvalues -- 2.36714 2.40699 2.41056 2.44795 2.45852 Alpha virt. eigenvalues -- 2.46221 2.51505 2.54841 2.59470 2.63290 Alpha virt. eigenvalues -- 2.65853 2.68553 2.69545 2.70090 2.73516 Alpha virt. eigenvalues -- 2.75551 2.83976 2.85337 2.86959 2.93932 Alpha virt. eigenvalues -- 3.12533 3.13301 4.01599 4.11849 4.15137 Alpha virt. eigenvalues -- 4.24721 4.28718 4.38999 4.42128 4.46474 Alpha virt. eigenvalues -- 4.52190 4.64570 4.89268 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16392 -19.16389 -10.28646 -10.24268 -10.24215 1 1 C 1S 0.00000 -0.00001 0.00005 -0.00006 -0.00019 2 2S 0.00003 -0.00010 0.00017 -0.00047 -0.00102 3 2PX 0.00000 -0.00007 -0.00002 0.00005 -0.00003 4 2PY -0.00001 0.00000 0.00004 -0.00005 -0.00009 5 2PZ 0.00000 0.00002 0.00000 -0.00004 -0.00014 6 3S -0.00035 0.00088 -0.00123 0.00197 0.00440 7 3PX 0.00007 0.00025 0.00029 -0.00109 -0.00155 8 3PY -0.00018 0.00032 -0.00060 0.00030 0.00117 9 3PZ -0.00007 -0.00033 -0.00042 -0.00013 0.00011 10 4XX -0.00002 0.00004 0.00004 -0.00004 -0.00007 11 4YY -0.00001 0.00000 0.00004 -0.00019 -0.00026 12 4ZZ 0.00001 0.00002 0.00005 -0.00011 -0.00018 13 4XY 0.00001 0.00002 0.00004 -0.00010 -0.00017 14 4XZ 0.00001 0.00000 0.00003 0.00010 0.00014 15 4YZ -0.00001 -0.00002 -0.00001 -0.00001 -0.00004 16 2 H 1S 0.00000 0.00002 0.00001 -0.00010 -0.00014 17 2S -0.00003 0.00003 -0.00016 -0.00016 -0.00019 18 3 C 1S -0.00002 0.00002 -0.00006 -0.00014 -0.00016 19 2S -0.00006 0.00005 -0.00013 -0.00023 -0.00048 20 2PX 0.00002 -0.00006 0.00009 0.00004 0.00000 21 2PY -0.00001 -0.00002 -0.00002 -0.00005 0.00003 22 2PZ 0.00000 -0.00003 -0.00001 0.00015 0.00016 23 3S 0.00071 -0.00059 0.00131 -0.00006 0.00142 24 3PX -0.00005 0.00005 -0.00006 -0.00006 -0.00032 25 3PY 0.00020 -0.00020 -0.00025 0.00029 0.00161 26 3PZ -0.00021 0.00022 -0.00036 -0.00015 0.00004 27 4XX -0.00004 0.00007 -0.00011 -0.00013 -0.00018 28 4YY -0.00002 0.00005 -0.00006 -0.00012 -0.00015 29 4ZZ -0.00002 0.00004 -0.00004 -0.00011 -0.00011 30 4XY -0.00002 0.00001 0.00002 -0.00006 -0.00008 31 4XZ 0.00000 0.00002 -0.00002 0.00006 0.00005 32 4YZ -0.00001 0.00001 0.00001 0.00004 -0.00002 33 4 C 1S 0.00002 -0.00001 -0.00006 -0.00014 0.00016 34 2S 0.00006 -0.00006 -0.00013 -0.00024 0.00048 35 2PX -0.00006 0.00001 0.00009 0.00004 0.00000 36 2PY 0.00002 0.00001 0.00002 0.00005 0.00004 37 2PZ -0.00003 0.00000 -0.00001 0.00016 -0.00016 38 3S -0.00066 0.00065 0.00131 -0.00003 -0.00142 39 3PX 0.00005 -0.00004 -0.00006 -0.00006 0.00032 40 3PY 0.00022 -0.00018 0.00025 -0.00032 0.00161 41 3PZ 0.00024 -0.00019 -0.00036 -0.00015 -0.00004 42 4XX 0.00007 -0.00003 -0.00011 -0.00014 0.00018 43 4YY 0.00006 -0.00002 -0.00006 -0.00013 0.00015 44 4ZZ 0.00004 -0.00002 -0.00004 -0.00011 0.00011 45 4XY -0.00001 0.00002 -0.00002 0.00006 -0.00008 46 4XZ 0.00002 0.00000 -0.00002 0.00006 -0.00005 47 4YZ -0.00001 0.00001 -0.00001 -0.00004 -0.00003 48 5 C 1S -0.00001 0.00000 0.00005 -0.00007 0.00019 49 2S -0.00010 0.00001 0.00017 -0.00049 0.00101 50 2PX -0.00007 -0.00001 -0.00002 0.00004 0.00003 51 2PY 0.00000 0.00001 -0.00004 0.00005 -0.00009 52 2PZ 0.00002 0.00000 0.00000 -0.00005 0.00014 53 3S 0.00091 -0.00026 -0.00123 0.00205 -0.00436 54 3PX 0.00025 0.00009 0.00029 -0.00112 0.00153 55 3PY -0.00034 0.00015 0.00060 -0.00032 0.00116 56 3PZ -0.00032 -0.00010 -0.00042 -0.00013 -0.00011 57 4XX 0.00004 -0.00001 0.00004 -0.00004 0.00007 58 4YY 0.00001 -0.00001 0.00004 -0.00019 0.00026 59 4ZZ 0.00002 0.00001 0.00005 -0.00011 0.00018 60 4XY -0.00002 -0.00001 -0.00004 0.00010 -0.00017 61 4XZ -0.00001 0.00001 0.00003 0.00010 -0.00014 62 4YZ 0.00002 0.00001 0.00001 0.00001 -0.00004 63 6 H 1S 0.00002 0.00000 0.00001 -0.00011 0.00014 64 2S 0.00004 -0.00003 -0.00016 -0.00016 0.00019 65 7 C 1S -0.00001 0.00003 -0.00002 -0.00007 -0.00004 66 2S -0.00004 0.00014 -0.00005 -0.00012 -0.00011 67 2PX 0.00001 -0.00001 0.00001 0.00013 0.00014 68 2PY 0.00002 0.00002 -0.00004 -0.00003 0.00001 69 2PZ 0.00000 -0.00002 0.00002 0.00007 0.00000 70 3S 0.00033 -0.00095 0.00014 0.00028 -0.00031 71 3PX -0.00019 0.00048 -0.00023 -0.00036 -0.00040 72 3PY 0.00015 -0.00003 0.00017 -0.00004 -0.00019 73 3PZ 0.00002 -0.00012 0.00008 -0.00035 -0.00053 74 4XX -0.00001 0.00000 0.00000 -0.00004 -0.00002 75 4YY 0.00000 0.00003 -0.00003 -0.00006 -0.00005 76 4ZZ 0.00000 0.00003 -0.00001 -0.00003 -0.00003 77 4XY -0.00001 -0.00001 -0.00001 0.00003 -0.00001 78 4XZ 0.00000 0.00003 -0.00002 0.00002 0.00001 79 4YZ 0.00000 0.00001 0.00001 -0.00002 -0.00006 80 8 H 1S -0.00002 0.00007 -0.00002 -0.00005 -0.00005 81 2S 0.00001 -0.00003 0.00006 -0.00036 -0.00027 82 9 H 1S 0.00000 0.00001 0.00001 0.00000 0.00004 83 2S 0.00005 -0.00009 0.00008 0.00038 0.00043 84 10 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00004 85 2S 0.00014 -0.00002 -0.00005 -0.00012 0.00011 86 2PX -0.00001 0.00001 0.00001 0.00014 -0.00013 87 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 88 2PZ -0.00002 0.00000 0.00002 0.00007 0.00000 89 3S -0.00098 0.00023 0.00014 0.00027 0.00032 90 3PX 0.00050 -0.00014 -0.00023 -0.00037 0.00039 91 3PY 0.00004 -0.00015 -0.00017 0.00004 -0.00019 92 3PZ -0.00012 0.00000 0.00008 -0.00035 0.00053 93 4XX 0.00000 0.00000 0.00000 -0.00004 0.00002 94 4YY 0.00003 0.00000 -0.00003 -0.00006 0.00005 95 4ZZ 0.00003 0.00000 -0.00001 -0.00003 0.00003 96 4XY 0.00001 0.00001 0.00001 -0.00003 -0.00001 97 4XZ 0.00003 0.00000 -0.00002 0.00002 -0.00001 98 4YZ -0.00001 0.00000 -0.00001 0.00003 -0.00006 99 11 H 1S 0.00007 -0.00001 -0.00002 -0.00005 0.00005 100 2S -0.00003 0.00001 0.00006 -0.00037 0.00026 101 12 H 1S 0.00001 0.00001 0.00001 0.00000 -0.00004 102 2S -0.00009 0.00004 0.00008 0.00039 -0.00042 103 13 H 1S -0.00001 0.00003 -0.00003 0.00008 0.00000 104 2S 0.00002 -0.00003 -0.00023 -0.00002 0.00006 105 14 H 1S 0.00003 -0.00001 -0.00003 0.00008 0.00000 106 2S -0.00003 0.00001 -0.00023 -0.00002 -0.00006 107 15 C 1S 0.00002 0.00002 0.99308 0.00003 0.00000 108 2S 0.00018 0.00020 0.04856 -0.00063 -0.00001 109 2PX 0.00012 0.00014 0.00075 0.00005 0.00000 110 2PY 0.00030 -0.00027 0.00000 0.00000 0.00012 111 2PZ -0.00012 -0.00014 -0.00055 -0.00008 0.00000 112 3S -0.00183 -0.00203 -0.01419 0.00283 0.00003 113 3PX -0.00038 -0.00043 -0.00099 0.00136 0.00001 114 3PY -0.00080 0.00072 0.00000 0.00000 0.00018 115 3PZ 0.00039 0.00044 0.00022 -0.00067 -0.00001 116 4XX 0.00009 0.00010 -0.00869 0.00008 0.00000 117 4YY 0.00029 0.00032 -0.00878 -0.00001 0.00000 118 4ZZ 0.00008 0.00009 -0.00871 -0.00005 0.00000 119 4XY 0.00013 -0.00011 0.00000 0.00000 0.00000 120 4XZ -0.00007 -0.00008 0.00003 -0.00022 0.00000 121 4YZ -0.00013 0.00012 0.00000 0.00000 0.00002 122 16 H 1S 0.00011 0.00012 -0.00019 -0.00008 0.00000 123 2S 0.00006 0.00006 0.00242 0.00011 0.00000 124 17 H 1S 0.00010 0.00011 -0.00007 -0.00013 0.00000 125 2S 0.00002 0.00002 0.00284 -0.00028 0.00000 126 18 O 1S -0.05212 0.99135 -0.00008 -0.00004 -0.00015 127 2S -0.00129 0.02570 -0.00008 0.00002 -0.00046 128 2PX -0.00002 0.00024 0.00008 -0.00008 -0.00005 129 2PY -0.00006 0.00086 0.00000 0.00003 -0.00004 130 2PZ 0.00002 -0.00009 -0.00006 0.00007 0.00001 131 3S -0.00083 0.01299 0.00171 0.00043 0.00429 132 3PX -0.00012 0.00037 -0.00059 0.00045 0.00080 133 3PY 0.00008 0.00039 -0.00011 -0.00060 0.00049 134 3PZ 0.00002 -0.00015 0.00043 -0.00024 -0.00002 135 4XX 0.00045 -0.00818 -0.00019 -0.00019 -0.00042 136 4YY 0.00040 -0.00826 -0.00051 -0.00004 -0.00042 137 4ZZ 0.00045 -0.00817 -0.00007 -0.00008 -0.00036 138 4XY -0.00001 0.00001 0.00017 -0.00008 -0.00015 139 4XZ 0.00002 0.00004 0.00017 0.00028 0.00034 140 4YZ 0.00000 -0.00001 -0.00018 0.00005 0.00012 141 19 O 1S 0.99135 0.05214 -0.00008 -0.00004 0.00015 142 2S 0.02569 0.00141 -0.00008 0.00002 0.00046 143 2PX 0.00024 0.00001 0.00008 -0.00008 0.00005 144 2PY -0.00086 -0.00003 0.00000 -0.00003 -0.00004 145 2PZ -0.00009 0.00001 -0.00006 0.00007 -0.00001 146 3S 0.01301 0.00053 0.00171 0.00050 -0.00428 147 3PX 0.00038 -0.00008 -0.00059 0.00046 -0.00079 148 3PY -0.00038 -0.00012 0.00011 0.00059 0.00051 149 3PZ -0.00015 0.00001 0.00043 -0.00024 0.00001 150 4XX -0.00818 -0.00041 -0.00019 -0.00020 0.00042 151 4YY -0.00825 -0.00047 -0.00051 -0.00005 0.00042 152 4ZZ -0.00818 -0.00041 -0.00007 -0.00009 0.00036 153 4XY -0.00001 0.00001 -0.00017 0.00009 -0.00015 154 4XZ 0.00003 0.00003 0.00017 0.00028 -0.00033 155 4YZ 0.00002 0.00000 0.00018 -0.00005 0.00012 156 20 C 1S 0.00000 -0.00001 -0.00015 0.70845 -0.69602 157 2S 0.00024 0.00008 -0.00042 0.03502 -0.03550 158 2PX -0.00028 0.00003 -0.00001 -0.00032 0.00027 159 2PY 0.00015 0.00003 0.00014 0.00022 0.00013 160 2PZ 0.00017 -0.00002 0.00000 0.00054 -0.00062 161 3S -0.00210 0.00003 0.00097 -0.00825 0.02094 162 3PX 0.00114 -0.00040 -0.00072 -0.00014 -0.00040 163 3PY -0.00073 -0.00007 -0.00052 -0.00073 -0.00508 164 3PZ -0.00075 0.00034 0.00075 -0.00107 0.00365 165 4XX 0.00014 -0.00003 0.00007 -0.00639 0.00600 166 4YY 0.00010 -0.00010 -0.00004 -0.00642 0.00566 167 4ZZ 0.00006 -0.00003 -0.00006 -0.00638 0.00595 168 4XY -0.00009 -0.00002 0.00004 -0.00007 -0.00005 169 4XZ -0.00008 0.00001 -0.00015 -0.00017 0.00015 170 4YZ 0.00007 0.00003 0.00001 -0.00011 0.00003 171 21 H 1S 0.00010 0.00007 0.00006 -0.00022 0.00011 172 2S 0.00008 0.00012 0.00034 0.00162 -0.00051 173 22 C 1S -0.00001 0.00000 -0.00015 0.69566 0.70880 174 2S 0.00006 0.00025 -0.00042 0.03437 0.03613 175 2PX 0.00006 -0.00027 -0.00001 -0.00032 -0.00028 176 2PY -0.00001 -0.00015 -0.00014 -0.00022 0.00013 177 2PZ -0.00004 0.00017 0.00000 0.00053 0.00063 178 3S 0.00025 -0.00208 0.00097 -0.00787 -0.02109 179 3PX -0.00051 0.00109 -0.00072 -0.00015 0.00040 180 3PY -0.00001 0.00074 0.00052 0.00083 -0.00506 181 3PZ 0.00042 -0.00071 0.00075 -0.00100 -0.00367 182 4XX -0.00005 0.00013 0.00007 -0.00628 -0.00611 183 4YY -0.00011 0.00009 -0.00004 -0.00632 -0.00578 184 4ZZ -0.00004 0.00005 -0.00006 -0.00627 -0.00606 185 4XY 0.00001 0.00009 -0.00004 0.00007 -0.00005 186 4XZ 0.00002 -0.00007 -0.00015 -0.00017 -0.00015 187 4YZ -0.00002 -0.00007 -0.00001 0.00011 0.00003 188 23 H 1S 0.00006 0.00011 0.00006 -0.00022 -0.00011 189 2S 0.00012 0.00010 0.00034 0.00161 0.00054 6 7 8 9 10 O O O O O Eigenvalues -- -10.18713 -10.18712 -10.18683 -10.18667 -10.16897 1 1 C 1S 0.81961 -0.41628 -0.31917 -0.19856 -0.01123 2 2S 0.04173 -0.02238 -0.01618 -0.01069 -0.00075 3 2PX -0.00014 0.00005 -0.00005 0.00009 0.00002 4 2PY 0.00029 -0.00049 -0.00014 -0.00022 -0.00007 5 2PZ -0.00013 0.00020 0.00011 0.00002 -0.00022 6 3S -0.01793 0.01722 0.00816 0.01144 0.00256 7 3PX 0.00110 -0.00023 0.00098 0.00135 -0.00056 8 3PY -0.00321 0.00600 0.00096 0.00374 0.00056 9 3PZ -0.00062 0.00056 -0.00117 -0.00099 0.00138 10 4XX -0.00749 0.00345 0.00274 0.00148 0.00003 11 4YY -0.00711 0.00334 0.00276 0.00149 0.00010 12 4ZZ -0.00726 0.00336 0.00269 0.00151 -0.00009 13 4XY 0.00004 -0.00004 -0.00005 -0.00005 0.00000 14 4XZ -0.00009 -0.00004 0.00014 0.00009 0.00004 15 4YZ 0.00013 -0.00002 0.00000 0.00005 -0.00003 16 2 H 1S -0.00015 0.00009 -0.00006 -0.00001 -0.00004 17 2S 0.00160 0.00034 -0.00067 0.00013 0.00003 18 3 C 1S 0.01289 -0.00647 -0.00536 -0.00336 0.68788 19 2S 0.00013 -0.00016 -0.00028 -0.00031 0.03431 20 2PX -0.00013 0.00005 -0.00003 -0.00001 -0.00016 21 2PY 0.00008 -0.00011 -0.00010 0.00001 -0.00011 22 2PZ 0.00015 0.00006 0.00002 0.00013 -0.00029 23 3S 0.00667 -0.00810 -0.00093 -0.00290 -0.00793 24 3PX 0.00133 -0.00204 -0.00007 -0.00077 0.00013 25 3PY -0.00044 -0.00033 0.00020 -0.00032 0.00075 26 3PZ -0.00335 0.00450 0.00023 0.00118 0.00122 27 4XX -0.00028 0.00006 0.00003 -0.00002 -0.00649 28 4YY -0.00025 0.00016 0.00006 0.00000 -0.00657 29 4ZZ -0.00028 0.00009 0.00006 0.00001 -0.00642 30 4XY 0.00008 -0.00006 -0.00001 0.00003 0.00001 31 4XZ 0.00000 0.00000 -0.00005 -0.00003 -0.00012 32 4YZ -0.00014 0.00005 0.00013 0.00004 -0.00002 33 4 C 1S 0.00551 0.01327 -0.00562 0.00331 0.71556 34 2S -0.00001 0.00020 -0.00030 0.00030 0.03572 35 2PX -0.00007 -0.00012 -0.00003 0.00001 -0.00016 36 2PY 0.00001 -0.00014 0.00010 0.00001 0.00010 37 2PZ 0.00015 0.00005 0.00002 -0.00013 -0.00030 38 3S -0.00029 0.01047 -0.00116 0.00291 -0.00863 39 3PX -0.00034 0.00241 -0.00013 0.00078 0.00011 40 3PY 0.00055 0.00004 -0.00018 -0.00032 -0.00060 41 3PZ 0.00042 -0.00559 0.00035 -0.00119 0.00134 42 4XX -0.00017 -0.00023 0.00003 0.00002 -0.00675 43 4YY -0.00008 -0.00028 0.00006 0.00000 -0.00681 44 4ZZ -0.00015 -0.00025 0.00006 -0.00001 -0.00666 45 4XY -0.00003 -0.00009 0.00001 0.00003 -0.00001 46 4XZ 0.00000 0.00000 -0.00005 0.00003 -0.00012 47 4YZ 0.00007 0.00013 -0.00013 0.00004 0.00001 48 5 C 1S 0.34624 0.84624 -0.33475 0.19564 -0.01169 49 2S 0.01685 0.04398 -0.01701 0.01054 -0.00078 50 2PX -0.00007 -0.00013 -0.00005 -0.00009 0.00002 51 2PY 0.00010 -0.00055 0.00015 -0.00021 0.00007 52 2PZ 0.00003 -0.00023 0.00011 -0.00002 -0.00022 53 3S -0.00220 -0.02460 0.00880 -0.01131 0.00271 54 3PX 0.00068 0.00091 0.00100 -0.00131 -0.00056 55 3PY -0.00153 0.00661 -0.00116 0.00372 -0.00061 56 3PZ -0.00010 -0.00085 -0.00119 0.00095 0.00142 57 4XX -0.00340 -0.00747 0.00287 -0.00146 0.00003 58 4YY -0.00318 -0.00714 0.00288 -0.00146 0.00010 59 4ZZ -0.00329 -0.00725 0.00281 -0.00149 -0.00010 60 4XY 0.00000 -0.00006 0.00005 -0.00005 -0.00001 61 4XZ -0.00010 -0.00002 0.00014 -0.00009 0.00004 62 4YZ -0.00008 -0.00010 0.00000 0.00005 0.00003 63 6 H 1S -0.00006 -0.00017 -0.00006 0.00001 -0.00004 64 2S 0.00144 0.00078 -0.00067 -0.00013 0.00004 65 7 C 1S 0.37039 -0.06687 0.61369 0.68411 0.00021 66 2S 0.01826 -0.00309 0.03091 0.03529 -0.00019 67 2PX -0.00010 0.00021 -0.00013 -0.00008 -0.00001 68 2PY 0.00004 -0.00010 -0.00001 0.00004 -0.00004 69 2PZ -0.00003 -0.00005 0.00004 0.00000 -0.00012 70 3S -0.00037 -0.00432 -0.01031 -0.02264 0.00061 71 3PX -0.00141 0.00182 0.00115 0.00250 -0.00008 72 3PY 0.00024 -0.00019 0.00118 -0.00321 -0.00009 73 3PZ 0.00142 -0.00219 -0.00068 -0.00168 0.00047 74 4XX -0.00350 0.00057 -0.00550 -0.00591 -0.00004 75 4YY -0.00361 0.00055 -0.00576 -0.00577 -0.00005 76 4ZZ -0.00352 0.00062 -0.00545 -0.00586 -0.00005 77 4XY -0.00019 0.00007 0.00003 0.00009 0.00001 78 4XZ 0.00011 -0.00004 0.00002 0.00006 -0.00006 79 4YZ 0.00013 -0.00007 -0.00004 -0.00006 -0.00001 80 8 H 1S -0.00014 0.00007 -0.00002 0.00036 0.00000 81 2S 0.00109 -0.00047 0.00169 0.00190 0.00027 82 9 H 1S -0.00025 0.00024 -0.00003 0.00034 -0.00006 83 2S 0.00100 -0.00016 0.00149 0.00176 -0.00018 84 10 C 1S 0.23865 0.30434 0.62893 -0.66419 0.00022 85 2S 0.01191 0.01486 0.03170 -0.03428 -0.00019 86 2PX 0.00006 -0.00023 -0.00013 0.00007 -0.00001 87 2PY 0.00004 -0.00010 0.00001 0.00004 0.00004 88 2PZ -0.00005 0.00002 0.00004 0.00000 -0.00012 89 3S -0.00326 0.00279 -0.01098 0.02233 0.00062 90 3PX 0.00014 -0.00227 0.00125 -0.00247 -0.00008 91 3PY -0.00002 -0.00031 -0.00109 -0.00324 0.00008 92 3PZ -0.00037 0.00257 -0.00076 0.00167 0.00049 93 4XX -0.00229 -0.00282 -0.00563 0.00573 -0.00004 94 4YY -0.00239 -0.00288 -0.00589 0.00559 -0.00006 95 4ZZ -0.00228 -0.00287 -0.00558 0.00568 -0.00005 96 4XY 0.00009 0.00017 -0.00004 0.00009 -0.00001 97 4XZ 0.00006 0.00011 0.00002 -0.00006 -0.00006 98 4YZ -0.00006 -0.00013 0.00004 -0.00006 0.00001 99 11 H 1S -0.00006 -0.00015 -0.00001 -0.00036 0.00000 100 2S 0.00052 0.00110 0.00173 -0.00185 0.00028 101 12 H 1S -0.00003 -0.00034 -0.00002 -0.00035 -0.00007 102 2S 0.00066 0.00080 0.00153 -0.00171 -0.00018 103 13 H 1S -0.00007 -0.00008 0.00005 -0.00002 -0.00027 104 2S 0.00068 -0.00089 0.00010 -0.00016 0.00132 105 14 H 1S -0.00010 0.00001 0.00005 0.00002 -0.00028 106 2S -0.00007 0.00112 0.00008 0.00017 0.00135 107 15 C 1S 0.00002 0.00001 -0.00002 0.00000 -0.00002 108 2S 0.00014 0.00005 -0.00014 0.00000 -0.00020 109 2PX 0.00009 0.00003 -0.00006 0.00000 -0.00021 110 2PY -0.00003 0.00008 0.00000 0.00006 0.00000 111 2PZ 0.00006 0.00002 0.00000 0.00000 -0.00015 112 3S -0.00073 -0.00027 0.00054 0.00000 0.00133 113 3PX -0.00062 -0.00023 0.00034 0.00000 0.00158 114 3PY 0.00008 -0.00020 0.00000 -0.00017 0.00000 115 3PZ -0.00033 -0.00012 0.00009 0.00000 0.00006 116 4XX 0.00005 0.00002 -0.00004 0.00000 -0.00015 117 4YY 0.00004 0.00001 -0.00002 0.00000 0.00001 118 4ZZ 0.00005 0.00002 -0.00006 0.00000 -0.00003 119 4XY -0.00001 0.00004 0.00000 0.00001 0.00000 120 4XZ 0.00002 0.00001 -0.00001 0.00000 -0.00009 121 4YZ 0.00000 0.00001 0.00000 0.00001 0.00000 122 16 H 1S -0.00004 -0.00001 0.00001 0.00000 0.00008 123 2S -0.00026 -0.00010 0.00011 0.00000 0.00064 124 17 H 1S 0.00011 0.00004 -0.00005 0.00000 -0.00033 125 2S 0.00034 0.00013 -0.00015 0.00000 0.00006 126 18 O 1S 0.00003 -0.00006 -0.00005 -0.00009 0.00006 127 2S 0.00015 -0.00033 -0.00022 -0.00045 0.00033 128 2PX 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 129 2PY 0.00001 -0.00001 -0.00001 -0.00001 0.00004 130 2PZ -0.00003 -0.00001 0.00003 0.00002 -0.00002 131 3S -0.00115 0.00226 0.00120 0.00289 -0.00196 132 3PX -0.00063 0.00095 0.00044 0.00097 -0.00018 133 3PY -0.00006 0.00040 0.00013 0.00039 -0.00073 134 3PZ 0.00028 -0.00011 -0.00030 -0.00038 -0.00008 135 4XX 0.00000 -0.00005 -0.00009 -0.00014 0.00020 136 4YY 0.00006 -0.00017 -0.00012 -0.00026 0.00003 137 4ZZ 0.00012 -0.00020 -0.00015 -0.00027 0.00019 138 4XY -0.00002 0.00005 0.00004 0.00007 -0.00004 139 4XZ 0.00002 -0.00002 -0.00004 -0.00003 0.00003 140 4YZ -0.00003 0.00001 -0.00001 -0.00003 -0.00004 141 19 O 1S -0.00002 0.00006 -0.00005 0.00009 0.00006 142 2S -0.00011 0.00035 -0.00024 0.00044 0.00034 143 2PX -0.00001 0.00002 -0.00002 0.00003 -0.00002 144 2PY 0.00000 -0.00001 0.00001 -0.00001 -0.00004 145 2PZ -0.00003 -0.00001 0.00003 -0.00002 -0.00003 146 3S 0.00063 -0.00243 0.00132 -0.00285 -0.00200 147 3PX 0.00015 -0.00113 0.00048 -0.00096 -0.00019 148 3PY -0.00022 0.00034 -0.00015 0.00039 0.00074 149 3PZ 0.00014 0.00026 -0.00031 0.00038 -0.00007 150 4XX -0.00003 0.00003 -0.00009 0.00013 0.00019 151 4YY -0.00007 0.00016 -0.00013 0.00026 0.00003 152 4ZZ -0.00004 0.00023 -0.00017 0.00026 0.00019 153 4XY -0.00002 0.00005 -0.00004 0.00007 0.00004 154 4XZ 0.00001 0.00003 -0.00004 0.00003 0.00003 155 4YZ 0.00001 0.00003 0.00001 -0.00002 0.00004 156 20 C 1S -0.00004 -0.00029 0.00010 -0.00009 0.00000 157 2S -0.00008 -0.00150 0.00028 -0.00049 -0.00026 158 2PX -0.00002 -0.00008 -0.00009 0.00006 -0.00007 159 2PY 0.00008 -0.00008 -0.00007 0.00002 0.00015 160 2PZ 0.00000 -0.00001 0.00002 -0.00007 -0.00017 161 3S -0.00084 0.00976 -0.00140 0.00424 0.00079 162 3PX 0.00027 0.00129 0.00042 -0.00162 -0.00029 163 3PY 0.00108 -0.00109 -0.00024 -0.00126 -0.00041 164 3PZ -0.00058 0.00324 -0.00092 0.00289 0.00086 165 4XX -0.00005 0.00000 -0.00007 0.00009 -0.00014 166 4YY -0.00006 -0.00029 0.00002 0.00001 -0.00015 167 4ZZ -0.00009 -0.00024 -0.00004 0.00001 -0.00012 168 4XY 0.00006 0.00000 0.00001 0.00002 -0.00004 169 4XZ 0.00006 0.00013 -0.00001 -0.00003 -0.00003 170 4YZ 0.00005 -0.00001 -0.00008 0.00004 0.00005 171 21 H 1S -0.00003 -0.00030 0.00003 0.00014 0.00007 172 2S -0.00050 -0.00011 -0.00032 0.00101 0.00041 173 22 C 1S -0.00022 0.00019 0.00009 0.00009 0.00000 174 2S -0.00105 0.00108 0.00025 0.00049 -0.00024 175 2PX -0.00007 0.00005 -0.00009 -0.00006 -0.00007 176 2PY -0.00001 -0.00011 0.00007 0.00002 -0.00016 177 2PZ -0.00001 0.00001 0.00002 0.00007 -0.00016 178 3S 0.00581 -0.00793 -0.00114 -0.00425 0.00063 179 3PX 0.00103 -0.00080 0.00039 0.00164 -0.00025 180 3PY -0.00009 -0.00152 0.00030 -0.00126 0.00033 181 3PZ 0.00172 -0.00283 -0.00079 -0.00291 0.00077 182 4XX -0.00004 -0.00003 -0.00006 -0.00009 -0.00013 183 4YY -0.00023 0.00017 0.00002 -0.00001 -0.00014 184 4ZZ -0.00023 0.00012 -0.00004 -0.00001 -0.00011 185 4XY -0.00005 -0.00004 -0.00001 0.00002 0.00004 186 4XZ 0.00013 -0.00005 0.00000 0.00003 -0.00002 187 4YZ -0.00003 -0.00004 0.00008 0.00004 -0.00005 188 23 H 1S -0.00022 0.00021 0.00003 -0.00014 0.00006 189 2S -0.00044 -0.00025 -0.00029 -0.00102 0.00037 11 12 13 14 15 O O O O O Eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83718 -0.75776 1 1 C 1S -0.01145 -0.00369 -0.00444 -0.09084 0.01571 2 2S -0.00051 0.00496 0.00216 0.16810 -0.03156 3 2PX -0.00004 -0.00353 -0.00374 0.01252 -0.01488 4 2PY -0.00006 0.00138 -0.00037 0.04686 -0.01143 5 2PZ -0.00007 -0.00065 -0.00088 0.01572 -0.02443 6 3S 0.00385 0.00912 0.03133 0.13296 -0.01739 7 3PX -0.00007 0.00097 -0.00442 0.00266 -0.00133 8 3PY 0.00126 0.00377 0.01507 0.01502 -0.00020 9 3PZ 0.00121 -0.00259 0.00052 -0.00456 -0.00950 10 4XX 0.00010 0.00059 0.00060 -0.00464 0.00179 11 4YY -0.00001 -0.00029 -0.00085 0.00072 -0.00043 12 4ZZ -0.00015 -0.00018 -0.00065 -0.00111 -0.00034 13 4XY 0.00007 -0.00016 -0.00034 0.00211 -0.00114 14 4XZ 0.00007 0.00017 0.00016 -0.00561 0.00295 15 4YZ -0.00006 -0.00008 0.00008 0.00242 -0.00232 16 2 H 1S 0.00002 0.00121 0.00190 0.03653 -0.00411 17 2S 0.00007 0.00234 0.00498 0.00555 -0.00042 18 3 C 1S 0.71583 -0.00294 -0.00165 -0.08871 0.03706 19 2S 0.03642 0.00415 0.00296 0.16907 -0.07040 20 2PX -0.00003 -0.00144 -0.00133 0.01604 -0.00612 21 2PY 0.00023 0.00029 -0.00161 0.02718 -0.01555 22 2PZ -0.00037 -0.00254 -0.00171 -0.04992 0.00422 23 3S -0.01775 0.00361 -0.01367 0.10397 -0.05010 24 3PX -0.00064 -0.00196 -0.00431 -0.00108 0.00091 25 3PY -0.00370 0.00016 -0.00225 0.00087 -0.00417 26 3PZ 0.00323 -0.00006 0.00852 -0.00059 0.00030 27 4XX -0.00655 0.00005 0.00048 -0.00769 0.00306 28 4YY -0.00622 -0.00007 -0.00037 0.00260 -0.00121 29 4ZZ -0.00644 -0.00005 0.00004 0.00071 0.00150 30 4XY 0.00003 -0.00002 0.00006 0.00028 -0.00039 31 4XZ -0.00014 0.00041 0.00044 -0.00505 0.00238 32 4YZ 0.00012 0.00004 0.00021 0.00003 0.00040 33 4 C 1S -0.68816 -0.00294 0.00164 -0.08871 0.03712 34 2S -0.03504 0.00414 -0.00295 0.16907 -0.07052 35 2PX 0.00002 -0.00144 0.00133 0.01605 -0.00614 36 2PY 0.00023 -0.00029 -0.00161 -0.02716 0.01548 37 2PZ 0.00035 -0.00253 0.00170 -0.04992 0.00428 38 3S 0.01743 0.00363 0.01367 0.10398 -0.05015 39 3PX 0.00065 -0.00197 0.00431 -0.00108 0.00092 40 3PY -0.00373 -0.00017 -0.00224 -0.00088 0.00414 41 3PZ -0.00318 -0.00007 -0.00852 -0.00060 0.00029 42 4XX 0.00629 0.00005 -0.00048 -0.00768 0.00306 43 4YY 0.00596 -0.00007 0.00037 0.00260 -0.00120 44 4ZZ 0.00618 -0.00005 -0.00004 0.00071 0.00150 45 4XY 0.00003 0.00002 0.00006 -0.00028 0.00039 46 4XZ 0.00014 0.00041 -0.00044 -0.00506 0.00238 47 4YZ 0.00012 -0.00004 0.00021 -0.00003 -0.00040 48 5 C 1S 0.01101 -0.00368 0.00443 -0.09083 0.01584 49 2S 0.00048 0.00495 -0.00214 0.16808 -0.03180 50 2PX 0.00004 -0.00352 0.00373 0.01250 -0.01486 51 2PY -0.00006 -0.00137 -0.00038 -0.04687 0.01145 52 2PZ 0.00007 -0.00064 0.00088 0.01569 -0.02442 53 3S -0.00375 0.00912 -0.03130 0.13292 -0.01760 54 3PX 0.00005 0.00097 0.00442 0.00266 -0.00133 55 3PY 0.00124 -0.00377 0.01506 -0.01500 0.00022 56 3PZ -0.00115 -0.00260 -0.00051 -0.00456 -0.00949 57 4XX -0.00009 0.00058 -0.00059 -0.00464 0.00179 58 4YY 0.00001 -0.00029 0.00085 0.00072 -0.00043 59 4ZZ 0.00014 -0.00018 0.00066 -0.00111 -0.00033 60 4XY 0.00007 0.00016 -0.00034 -0.00210 0.00114 61 4XZ -0.00007 0.00017 -0.00015 -0.00562 0.00296 62 4YZ -0.00006 0.00008 0.00008 -0.00242 0.00232 63 6 H 1S -0.00002 0.00121 -0.00189 0.03653 -0.00419 64 2S -0.00007 0.00234 -0.00498 0.00554 -0.00044 65 7 C 1S 0.00016 -0.00085 -0.00031 -0.08456 0.01847 66 2S -0.00021 0.00333 0.00362 0.15921 -0.03364 67 2PX 0.00003 -0.00156 -0.00104 -0.02865 -0.00380 68 2PY 0.00003 0.00054 -0.00066 0.02142 -0.00555 69 2PZ -0.00010 0.00008 -0.00029 0.02454 -0.01101 70 3S 0.00047 -0.00490 -0.01868 0.11170 -0.03619 71 3PX 0.00002 0.00448 0.01015 -0.00108 0.00071 72 3PY 0.00024 0.00010 -0.00685 0.00453 0.00009 73 3PZ 0.00047 -0.00050 -0.00078 0.00214 -0.00312 74 4XX -0.00004 0.00015 0.00007 -0.00066 0.00097 75 4YY -0.00005 0.00036 0.00005 0.00163 -0.00026 76 4ZZ -0.00005 0.00028 0.00026 -0.00070 0.00011 77 4XY 0.00000 -0.00014 0.00025 0.00002 -0.00013 78 4XZ -0.00004 0.00009 0.00021 -0.00268 0.00093 79 4YZ 0.00006 -0.00006 -0.00010 -0.00012 -0.00003 80 8 H 1S 0.00001 0.00104 0.00151 0.03860 -0.00538 81 2S 0.00029 -0.00005 -0.00018 0.00533 0.00195 82 9 H 1S -0.00008 0.00019 0.00012 0.03911 -0.01252 83 2S -0.00012 -0.00148 -0.00271 0.00370 -0.00261 84 10 C 1S -0.00015 -0.00085 0.00031 -0.08456 0.01853 85 2S 0.00020 0.00333 -0.00361 0.15920 -0.03374 86 2PX -0.00003 -0.00156 0.00103 -0.02864 -0.00377 87 2PY 0.00003 -0.00054 -0.00066 -0.02143 0.00550 88 2PZ 0.00009 0.00008 0.00029 0.02454 -0.01104 89 3S -0.00045 -0.00491 0.01868 0.11170 -0.03626 90 3PX -0.00003 0.00449 -0.01015 -0.00109 0.00070 91 3PY 0.00024 -0.00009 -0.00685 -0.00453 -0.00010 92 3PZ -0.00045 -0.00050 0.00078 0.00214 -0.00311 93 4XX 0.00004 0.00015 -0.00007 -0.00066 0.00097 94 4YY 0.00005 0.00036 -0.00005 0.00163 -0.00026 95 4ZZ 0.00005 0.00028 -0.00026 -0.00070 0.00011 96 4XY 0.00000 0.00014 0.00025 -0.00002 0.00013 97 4XZ 0.00004 0.00009 -0.00021 -0.00268 0.00094 98 4YZ 0.00006 0.00006 -0.00010 0.00012 0.00003 99 11 H 1S -0.00001 0.00104 -0.00151 0.03860 -0.00541 100 2S -0.00027 -0.00006 0.00018 0.00532 0.00195 101 12 H 1S 0.00008 0.00019 -0.00012 0.03911 -0.01255 102 2S 0.00011 -0.00148 0.00271 0.00370 -0.00262 103 13 H 1S -0.00027 0.00064 0.00046 0.03299 -0.01899 104 2S 0.00064 0.00020 -0.00139 0.00062 -0.00501 105 14 H 1S 0.00026 0.00064 -0.00046 0.03299 -0.01903 106 2S -0.00059 0.00020 0.00139 0.00062 -0.00501 107 15 C 1S 0.00000 -0.07988 -0.00002 0.02196 0.11112 108 2S 0.00000 0.15525 0.00003 -0.04500 -0.23246 109 2PX 0.00000 0.06175 0.00003 -0.00341 0.00632 110 2PY 0.00006 0.00002 -0.11870 0.00001 0.00000 111 2PZ 0.00000 -0.05192 0.00000 0.00896 -0.00002 112 3S 0.00003 0.02989 0.00001 -0.02629 -0.16736 113 3PX 0.00003 -0.01000 0.00000 0.00120 0.00993 114 3PY -0.00001 0.00000 -0.00758 0.00000 0.00000 115 3PZ 0.00000 0.01081 0.00000 0.00016 -0.00722 116 4XX 0.00000 0.00037 0.00000 0.00139 0.00445 117 4YY 0.00000 0.00682 0.00000 -0.00146 -0.00267 118 4ZZ 0.00000 -0.00282 0.00000 0.00069 0.00304 119 4XY 0.00001 0.00000 -0.01747 0.00000 0.00000 120 4XZ 0.00000 -0.00829 0.00000 0.00053 -0.00389 121 4YZ 0.00004 0.00000 0.01517 0.00000 0.00000 122 16 H 1S 0.00000 0.02561 0.00001 -0.01233 -0.07354 123 2S 0.00001 0.00167 0.00000 -0.00222 -0.01578 124 17 H 1S -0.00001 0.02596 0.00001 -0.00897 -0.07149 125 2S 0.00000 -0.00139 0.00000 -0.00066 -0.01503 126 18 O 1S -0.00001 -0.13131 -0.15222 0.01325 0.01694 127 2S 0.00002 0.28356 0.33346 -0.02973 -0.03936 128 2PX -0.00008 0.02312 0.03144 0.02312 0.11900 129 2PY -0.00004 0.08285 0.05775 -0.01071 -0.03230 130 2PZ -0.00006 -0.00800 -0.01350 -0.01013 -0.09005 131 3S -0.00100 0.29338 0.36300 -0.03459 -0.04635 132 3PX -0.00027 0.00976 0.02497 0.01004 0.05463 133 3PY -0.00019 0.05276 0.03709 -0.00573 -0.01501 134 3PZ 0.00034 -0.00259 -0.01085 -0.00491 -0.04232 135 4XX -0.00012 -0.00076 0.00101 0.00171 0.00425 136 4YY -0.00008 0.00683 -0.00057 -0.00120 -0.00544 137 4ZZ -0.00005 -0.00564 -0.00501 0.00069 0.00081 138 4XY -0.00002 0.00024 0.00190 0.00235 0.01130 139 4XZ 0.00001 -0.00739 -0.00790 -0.00013 -0.00348 140 4YZ 0.00004 0.00179 0.00030 -0.00131 -0.00886 141 19 O 1S 0.00001 -0.13136 0.15219 0.01323 0.01693 142 2S -0.00001 0.28366 -0.33339 -0.02969 -0.03934 143 2PX 0.00008 0.02316 -0.03145 0.02310 0.11899 144 2PY -0.00004 -0.08286 0.05772 0.01070 0.03231 145 2PZ 0.00006 -0.00800 0.01350 -0.01013 -0.09006 146 3S 0.00092 0.29350 -0.36292 -0.03452 -0.04632 147 3PX 0.00027 0.00978 -0.02498 0.01004 0.05463 148 3PY -0.00016 -0.05277 0.03707 0.00573 0.01502 149 3PZ -0.00034 -0.00259 0.01085 -0.00491 -0.04232 150 4XX 0.00012 -0.00076 -0.00101 0.00171 0.00425 151 4YY 0.00008 0.00683 0.00058 -0.00120 -0.00545 152 4ZZ 0.00006 -0.00564 0.00501 0.00069 0.00081 153 4XY -0.00002 -0.00024 0.00190 -0.00235 -0.01130 154 4XZ -0.00001 -0.00739 0.00789 -0.00013 -0.00348 155 4YZ 0.00004 -0.00180 0.00030 0.00131 0.00886 156 20 C 1S 0.00006 -0.05744 0.04431 -0.03169 -0.12313 157 2S 0.00051 0.10757 -0.08895 0.06282 0.24773 158 2PX -0.00001 -0.06131 0.06200 0.02211 -0.01255 159 2PY 0.00003 -0.00920 -0.04487 -0.01630 -0.06827 160 2PZ 0.00022 0.03821 -0.03870 0.00384 -0.01609 161 3S -0.00404 0.03820 0.01247 0.04071 0.18010 162 3PX 0.00115 0.00439 -0.02156 0.00502 0.00711 163 3PY 0.00209 0.00010 -0.02016 -0.00293 -0.00918 164 3PZ -0.00225 -0.00359 0.02659 0.00091 -0.00681 165 4XX 0.00011 0.00486 -0.00752 -0.00209 -0.00923 166 4YY 0.00011 -0.00086 0.00789 0.00163 0.00708 167 4ZZ 0.00015 -0.00250 -0.00020 -0.00119 -0.00869 168 4XY 0.00004 -0.00223 0.00623 0.00032 0.00027 169 4XZ 0.00006 -0.01024 0.01045 0.00113 -0.00429 170 4YZ 0.00004 0.00061 -0.00294 -0.00116 -0.00268 171 21 H 1S -0.00012 0.01414 -0.01660 0.01901 0.07069 172 2S -0.00108 -0.00286 0.00873 0.00448 0.01232 173 22 C 1S -0.00006 -0.05742 -0.04432 -0.03170 -0.12314 174 2S -0.00052 0.10753 0.08898 0.06284 0.24774 175 2PX 0.00001 -0.06128 -0.06200 0.02212 -0.01257 176 2PY 0.00002 0.00920 -0.04486 0.01629 0.06825 177 2PZ -0.00023 0.03820 0.03872 0.00384 -0.01611 178 3S 0.00407 0.03823 -0.01246 0.04075 0.18016 179 3PX -0.00116 0.00438 0.02156 0.00501 0.00711 180 3PY 0.00210 -0.00008 -0.02015 0.00294 0.00918 181 3PZ 0.00228 -0.00356 -0.02659 0.00092 -0.00680 182 4XX -0.00012 0.00486 0.00752 -0.00209 -0.00923 183 4YY -0.00011 -0.00086 -0.00789 0.00162 0.00708 184 4ZZ -0.00015 -0.00249 0.00020 -0.00119 -0.00869 185 4XY 0.00005 0.00222 0.00624 -0.00032 -0.00028 186 4XZ -0.00006 -0.01023 -0.01045 0.00114 -0.00428 187 4YZ 0.00004 -0.00061 -0.00294 0.00116 0.00268 188 23 H 1S 0.00012 0.01414 0.01661 0.01902 0.07071 189 2S 0.00110 -0.00285 -0.00872 0.00448 0.01234 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 0.01110 0.12389 -0.00153 -0.02180 0.01570 2 2S -0.02096 -0.23964 0.00198 0.04625 -0.03178 3 2PX 0.06234 -0.01543 -0.01294 -0.01084 0.10250 4 2PY -0.01192 -0.00630 0.00308 0.00907 -0.00167 5 2PZ -0.08717 -0.01700 -0.01470 0.08077 -0.11925 6 3S -0.02224 -0.20591 0.00965 0.03956 -0.03925 7 3PX 0.00924 -0.00468 0.00046 -0.00243 0.02571 8 3PY -0.00872 -0.00101 0.00442 -0.00061 -0.00180 9 3PZ -0.01459 0.00514 -0.00539 0.03029 -0.02561 10 4XX 0.00530 0.00572 -0.00118 -0.00420 0.00584 11 4YY -0.00060 0.00087 0.00025 0.00047 -0.00066 12 4ZZ -0.00217 0.00183 0.00006 0.00127 -0.00270 13 4XY 0.00503 -0.00280 -0.00153 -0.00078 0.00342 14 4XZ -0.00190 0.00628 0.00127 -0.00258 -0.00356 15 4YZ -0.00747 -0.00263 -0.00131 0.00315 -0.00504 16 2 H 1S -0.00346 -0.07740 0.00100 0.00891 -0.01364 17 2S -0.00312 -0.01772 -0.00198 -0.00001 -0.00607 18 3 C 1S 0.10555 0.06165 0.01035 -0.04831 0.06792 19 2S -0.20466 -0.12323 -0.01949 0.09725 -0.13913 20 2PX 0.01063 -0.01773 -0.00486 0.00424 0.01025 21 2PY -0.04988 0.07449 -0.00354 -0.06149 0.08812 22 2PZ 0.00656 0.05553 -0.00774 -0.01190 0.01805 23 3S -0.15033 -0.07036 -0.02026 0.07902 -0.10253 24 3PX 0.00682 0.00371 -0.00245 -0.00675 0.01058 25 3PY -0.00507 0.02471 0.00036 -0.01360 0.03383 26 3PZ -0.00492 -0.00770 -0.00078 0.00899 -0.01493 27 4XX 0.00941 0.00361 0.00080 -0.00266 0.00419 28 4YY -0.00471 0.00602 -0.00045 -0.00454 0.00608 29 4ZZ 0.00313 -0.00503 0.00098 0.00131 -0.00268 30 4XY -0.00103 0.00111 -0.00051 0.00034 -0.00195 31 4XZ 0.00326 0.00521 0.00098 -0.00349 0.00318 32 4YZ 0.00165 -0.00482 -0.00013 -0.00012 -0.00027 33 4 C 1S 0.10550 -0.06173 0.01033 0.04821 -0.06796 34 2S -0.20457 0.12339 -0.01945 -0.09705 0.13921 35 2PX 0.01065 0.01774 -0.00486 -0.00431 -0.01024 36 2PY 0.04993 0.07448 0.00357 -0.06170 0.08807 37 2PZ 0.00652 -0.05550 -0.00774 0.01202 -0.01795 38 3S -0.15027 0.07048 -0.02020 -0.07886 0.10260 39 3PX 0.00682 -0.00372 -0.00245 0.00673 -0.01058 40 3PY 0.00509 0.02470 -0.00036 -0.01364 0.03381 41 3PZ -0.00492 0.00771 -0.00079 -0.00894 0.01496 42 4XX 0.00941 -0.00361 0.00080 0.00265 -0.00419 43 4YY -0.00471 -0.00601 -0.00045 0.00455 -0.00608 44 4ZZ 0.00314 0.00502 0.00098 -0.00132 0.00267 45 4XY 0.00103 0.00111 0.00051 0.00034 -0.00195 46 4XZ 0.00326 -0.00521 0.00098 0.00349 -0.00319 47 4YZ -0.00166 -0.00482 0.00013 -0.00010 -0.00027 48 5 C 1S 0.01099 -0.12389 -0.00154 0.02195 -0.01563 49 2S -0.02073 0.23965 0.00200 -0.04655 0.03163 50 2PX 0.06236 0.01534 -0.01294 0.01089 -0.10248 51 2PY 0.01194 -0.00632 -0.00306 0.00898 -0.00177 52 2PZ -0.08717 0.01706 -0.01465 -0.08072 0.11929 53 3S -0.02205 0.20591 0.00964 -0.03983 0.03911 54 3PX 0.00925 0.00467 0.00045 0.00245 -0.02570 55 3PY 0.00873 -0.00102 -0.00441 -0.00065 -0.00183 56 3PZ -0.01459 -0.00513 -0.00538 -0.03026 0.02563 57 4XX 0.00529 -0.00573 -0.00118 0.00421 -0.00583 58 4YY -0.00061 -0.00086 0.00025 -0.00047 0.00066 59 4ZZ -0.00216 -0.00183 0.00006 -0.00125 0.00270 60 4XY -0.00503 -0.00279 0.00153 -0.00078 0.00342 61 4XZ -0.00190 -0.00629 0.00127 0.00257 0.00355 62 4YZ 0.00747 -0.00263 0.00131 0.00315 -0.00504 63 6 H 1S -0.00339 0.07740 0.00101 -0.00909 0.01355 64 2S -0.00311 0.01773 -0.00197 -0.00006 0.00603 65 7 C 1S -0.11104 0.06738 0.01410 0.02054 -0.09671 66 2S 0.21359 -0.13056 -0.02735 -0.04295 0.19513 67 2PX 0.01412 0.03465 -0.02026 0.00106 0.01595 68 2PY 0.04120 0.06599 -0.00623 0.02149 -0.09904 69 2PZ -0.01703 -0.02927 -0.00556 0.01888 -0.01439 70 3S 0.18809 -0.10661 -0.03261 -0.03209 0.19526 71 3PX 0.00266 0.00148 -0.00843 -0.00197 0.00847 72 3PY 0.00644 0.01460 0.00034 0.00740 -0.04104 73 3PZ -0.00656 -0.00422 -0.00398 0.00842 -0.01204 74 4XX -0.00342 -0.00307 0.00112 -0.00029 0.00158 75 4YY 0.00372 0.00773 -0.00071 0.00242 -0.01101 76 4ZZ -0.00247 -0.00272 -0.00004 -0.00013 0.00307 77 4XY -0.00109 -0.00285 0.00008 0.00008 -0.00197 78 4XZ 0.00290 0.00353 -0.00016 -0.00192 0.00318 79 4YZ 0.00099 0.00234 -0.00004 -0.00166 0.00179 80 8 H 1S 0.07050 -0.04264 -0.00508 -0.02931 0.09347 81 2S 0.01618 -0.01033 0.00162 -0.01498 0.03362 82 9 H 1S 0.06639 -0.04255 -0.01692 -0.01527 0.09013 83 2S 0.01589 -0.00794 -0.00463 -0.00609 0.03391 84 10 C 1S -0.11111 -0.06727 0.01410 -0.02060 0.09667 85 2S 0.21373 0.13036 -0.02735 0.04306 -0.19506 86 2PX 0.01408 -0.03465 -0.02025 -0.00096 -0.01588 87 2PY -0.04113 0.06602 0.00623 0.02139 -0.09911 88 2PZ -0.01701 0.02931 -0.00555 -0.01895 0.01434 89 3S 0.18821 0.10643 -0.03258 0.03221 -0.19518 90 3PX 0.00266 -0.00148 -0.00844 0.00199 -0.00845 91 3PY -0.00643 0.01460 -0.00034 0.00737 -0.04107 92 3PZ -0.00655 0.00422 -0.00397 -0.00844 0.01202 93 4XX -0.00341 0.00307 0.00112 0.00028 -0.00159 94 4YY 0.00371 -0.00773 -0.00071 -0.00242 0.01101 95 4ZZ -0.00247 0.00273 -0.00004 0.00013 -0.00307 96 4XY 0.00109 -0.00285 -0.00008 0.00008 -0.00197 97 4XZ 0.00290 -0.00353 -0.00016 0.00192 -0.00318 98 4YZ -0.00099 0.00234 0.00004 -0.00167 0.00179 99 11 H 1S 0.07054 0.04257 -0.00508 0.02937 -0.09343 100 2S 0.01619 0.01032 0.00163 0.01501 -0.03360 101 12 H 1S 0.06644 0.04248 -0.01692 0.01533 -0.09010 102 2S 0.01590 0.00793 -0.00462 0.00612 -0.03390 103 13 H 1S -0.05942 -0.03575 -0.00813 0.04637 -0.06830 104 2S -0.01145 -0.00166 -0.00219 0.01678 -0.02103 105 14 H 1S -0.05940 0.03580 -0.00810 -0.04628 0.06834 106 2S -0.01144 0.00167 -0.00218 -0.01675 0.02105 107 15 C 1S -0.01312 0.00006 -0.12950 -0.00003 0.00000 108 2S 0.02707 -0.00013 0.27383 0.00007 0.00000 109 2PX -0.00469 0.00002 -0.06927 0.00001 0.00002 110 2PY -0.00002 -0.02459 0.00005 -0.17896 -0.08471 111 2PZ -0.00582 0.00000 0.05820 0.00004 0.00000 112 3S 0.02162 -0.00010 0.25665 0.00007 0.00000 113 3PX -0.00237 0.00001 -0.02511 0.00000 0.00001 114 3PY 0.00000 -0.00365 0.00001 -0.04774 -0.02284 115 3PZ -0.00029 -0.00001 0.02433 0.00001 0.00000 116 4XX -0.00119 0.00000 0.00102 0.00000 0.00000 117 4YY 0.00044 0.00000 -0.01351 -0.00001 0.00000 118 4ZZ -0.00045 0.00000 0.00235 0.00000 0.00000 119 4XY 0.00000 -0.00195 0.00001 -0.01222 -0.00528 120 4XZ -0.00005 0.00000 0.00742 0.00000 0.00000 121 4YZ 0.00000 0.00245 0.00000 0.01122 0.00582 122 16 H 1S 0.01049 -0.00005 0.12088 0.00003 0.00000 123 2S 0.00246 -0.00001 0.03935 0.00001 0.00000 124 17 H 1S 0.00417 -0.00004 0.11929 0.00004 0.00000 125 2S -0.00162 -0.00001 0.03569 0.00002 0.00000 126 18 O 1S -0.00351 -0.01160 0.07013 -0.02667 -0.01413 127 2S 0.00733 0.02482 -0.16310 0.06191 0.03046 128 2PX -0.01772 -0.02071 -0.08182 -0.16451 -0.08253 129 2PY 0.00471 0.00888 0.08441 0.04593 0.02258 130 2PZ 0.00463 0.00718 0.06409 0.13012 0.05185 131 3S 0.01262 0.03960 -0.21689 0.08250 0.05539 132 3PX -0.00719 -0.00631 -0.03375 -0.07825 -0.03593 133 3PY 0.00314 0.00632 0.04632 0.02006 0.01264 134 3PZ 0.00076 0.00305 0.02669 0.06359 0.02142 135 4XX -0.00091 -0.00178 -0.00005 -0.00572 -0.00337 136 4YY 0.00045 -0.00016 0.00991 0.00313 0.00074 137 4ZZ -0.00048 -0.00122 0.00072 -0.00228 -0.00165 138 4XY -0.00150 -0.00062 -0.00257 -0.00660 -0.00300 139 4XZ -0.00034 0.00008 -0.00063 0.00469 0.00110 140 4YZ 0.00050 0.00043 0.00298 0.00547 0.00214 141 19 O 1S -0.00349 0.01162 0.07011 0.02671 0.01414 142 2S 0.00729 -0.02485 -0.16306 -0.06201 -0.03048 143 2PX -0.01769 0.02084 -0.08188 0.16450 0.08253 144 2PY -0.00470 0.00890 -0.08446 0.04590 0.02256 145 2PZ 0.00462 -0.00729 0.06416 -0.13010 -0.05188 146 3S 0.01255 -0.03962 -0.21683 -0.08264 -0.05541 147 3PX -0.00719 0.00637 -0.03377 0.07826 0.03593 148 3PY -0.00313 0.00634 -0.04634 0.02004 0.01263 149 3PZ 0.00075 -0.00311 0.02672 -0.06359 -0.02144 150 4XX -0.00090 0.00178 -0.00005 0.00573 0.00337 151 4YY 0.00045 0.00016 0.00991 -0.00312 -0.00074 152 4ZZ -0.00048 0.00122 0.00072 0.00228 0.00165 153 4XY 0.00150 -0.00063 0.00257 -0.00660 -0.00300 154 4XZ -0.00034 -0.00008 -0.00063 -0.00469 -0.00111 155 4YZ -0.00050 0.00044 -0.00298 0.00546 0.00214 156 20 C 1S 0.00788 -0.01814 -0.06628 -0.09272 -0.03790 157 2S -0.01551 0.03214 0.13475 0.19122 0.07555 158 2PX 0.00464 0.01888 0.09375 -0.01222 -0.00845 159 2PY 0.00596 0.02239 -0.14824 0.12993 0.05224 160 2PZ -0.00979 0.00172 -0.06800 -0.03336 -0.00092 161 3S -0.01418 0.05266 0.12270 0.18542 0.09427 162 3PX 0.00315 0.00483 0.02770 0.01285 -0.00879 163 3PY 0.00035 -0.00637 -0.02745 0.02761 0.00638 164 3PZ -0.00364 0.01074 -0.01666 -0.01606 0.00815 165 4XX 0.00173 -0.00072 -0.01365 -0.00237 -0.00167 166 4YY -0.00035 -0.00131 0.00686 -0.00489 -0.00206 167 4ZZ -0.00055 -0.00018 -0.00460 -0.00202 0.00028 168 4XY 0.00026 0.00183 0.00814 -0.00165 -0.00135 169 4XZ -0.00014 0.00090 0.00554 -0.00671 -0.00253 170 4YZ 0.00008 -0.00054 -0.00645 -0.00632 -0.00121 171 21 H 1S 0.00054 0.02212 0.04584 0.12543 0.04338 172 2S 0.00316 0.01248 0.01228 0.05474 0.01744 173 22 C 1S 0.00790 0.01802 -0.06632 0.09267 0.03788 174 2S -0.01554 -0.03188 0.13483 -0.19111 -0.07551 175 2PX 0.00462 -0.01894 0.09369 0.01225 0.00842 176 2PY -0.00593 0.02248 0.14820 0.13003 0.05229 177 2PZ -0.00979 -0.00173 -0.06803 0.03334 0.00089 178 3S -0.01426 -0.05249 0.12279 -0.18535 -0.09425 179 3PX 0.00315 -0.00483 0.02769 -0.01284 0.00878 180 3PY -0.00037 -0.00635 0.02745 0.02765 0.00640 181 3PZ -0.00366 -0.01075 -0.01666 0.01605 -0.00817 182 4XX 0.00174 0.00070 -0.01365 0.00237 0.00167 183 4YY -0.00035 0.00132 0.00686 0.00489 0.00206 184 4ZZ -0.00055 0.00017 -0.00460 0.00200 -0.00029 185 4XY -0.00026 0.00183 -0.00814 -0.00165 -0.00135 186 4XZ -0.00015 -0.00090 0.00554 0.00671 0.00252 187 4YZ -0.00008 -0.00053 0.00646 -0.00631 -0.00120 188 23 H 1S 0.00052 -0.02205 0.04589 -0.12539 -0.04337 189 2S 0.00314 -0.01246 0.01231 -0.05472 -0.01744 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 -0.10085 0.01476 0.00147 0.01446 -0.05959 2 2S 0.20309 -0.03031 0.00008 -0.03191 0.12317 3 2PX -0.00693 -0.01882 -0.04349 -0.00765 -0.01709 4 2PY -0.07469 -0.05320 -0.11729 0.15959 -0.11548 5 2PZ -0.01075 -0.02559 -0.03145 -0.01357 -0.08148 6 3S 0.19217 -0.03254 -0.01023 -0.03557 0.13631 7 3PX -0.00494 -0.01290 -0.01391 -0.00788 -0.00495 8 3PY -0.03144 -0.02556 -0.05357 0.06694 -0.04919 9 3PZ -0.01441 -0.01075 -0.00866 -0.00705 -0.04454 10 4XX -0.00773 0.00093 0.00263 0.00157 -0.00706 11 4YY 0.00375 -0.00044 0.00160 -0.00182 0.01073 12 4ZZ -0.00788 0.00349 0.00126 -0.00034 -0.01048 13 4XY 0.00199 0.00023 -0.00135 -0.00079 0.00222 14 4XZ 0.00064 0.00133 -0.00071 0.00196 0.00448 15 4YZ 0.00011 -0.00026 -0.00222 0.00023 -0.00051 16 2 H 1S 0.11535 0.01769 0.06367 -0.09372 0.12920 17 2S 0.04954 0.01346 0.03825 -0.05352 0.07944 18 3 C 1S 0.05797 -0.01551 0.00276 0.00831 0.06579 19 2S -0.11656 0.03209 -0.00942 -0.01920 -0.13528 20 2PX 0.04260 -0.03772 -0.08451 0.03662 0.03239 21 2PY -0.12819 0.00392 -0.06794 0.10170 0.07798 22 2PZ -0.11159 0.08340 0.09290 -0.11882 -0.07786 23 3S -0.10277 0.03799 0.01262 -0.02422 -0.13955 24 3PX 0.01499 -0.00978 -0.03361 0.00619 0.01808 25 3PY -0.02923 -0.00214 -0.01819 0.03165 0.02318 26 3PZ -0.03504 0.02525 0.02070 -0.04228 -0.04096 27 4XX 0.00365 -0.00094 0.00181 -0.00033 0.00194 28 4YY -0.00373 0.00210 0.00036 -0.00248 0.00851 29 4ZZ 0.00651 -0.00110 0.00105 -0.00068 -0.00107 30 4XY -0.00237 0.00095 -0.00052 -0.00023 -0.00445 31 4XZ 0.00101 -0.00124 0.00110 0.00297 0.00543 32 4YZ 0.00628 -0.00032 0.00073 -0.00207 0.01038 33 4 C 1S 0.05798 -0.01556 0.00272 0.00823 -0.06580 34 2S -0.11658 0.03218 -0.00934 -0.01905 0.13530 35 2PX 0.04264 -0.03774 -0.08454 0.03661 -0.03245 36 2PY 0.12822 -0.00390 0.06796 -0.10156 0.07791 37 2PZ -0.11154 0.08341 0.09297 -0.11880 0.07788 38 3S -0.10280 0.03802 0.01269 -0.02404 0.13955 39 3PX 0.01500 -0.00979 -0.03363 0.00618 -0.01811 40 3PY 0.02925 0.00216 0.01820 -0.03162 0.02316 41 3PZ -0.03502 0.02530 0.02073 -0.04227 0.04097 42 4XX 0.00365 -0.00094 0.00181 -0.00034 -0.00194 43 4YY -0.00372 0.00209 0.00036 -0.00249 -0.00851 44 4ZZ 0.00651 -0.00110 0.00105 -0.00068 0.00107 45 4XY 0.00237 -0.00095 0.00052 0.00023 -0.00445 46 4XZ 0.00101 -0.00124 0.00110 0.00297 -0.00543 47 4YZ -0.00628 0.00033 -0.00072 0.00208 0.01038 48 5 C 1S -0.10083 0.01478 0.00150 0.01451 0.05957 49 2S 0.20306 -0.03036 0.00001 -0.03200 -0.12315 50 2PX -0.00697 -0.01878 -0.04344 -0.00764 0.01701 51 2PY 0.07470 0.05314 0.11728 -0.15967 -0.11551 52 2PZ -0.01074 -0.02548 -0.03134 -0.01355 0.08136 53 3S 0.19214 -0.03255 -0.01027 -0.03567 -0.13624 54 3PX -0.00494 -0.01288 -0.01390 -0.00788 0.00492 55 3PY 0.03144 0.02552 0.05355 -0.06695 -0.04922 56 3PZ -0.01442 -0.01069 -0.00861 -0.00705 0.04448 57 4XX -0.00774 0.00093 0.00263 0.00157 0.00705 58 4YY 0.00375 -0.00044 0.00159 -0.00183 -0.01073 59 4ZZ -0.00788 0.00349 0.00127 -0.00033 0.01049 60 4XY -0.00199 -0.00023 0.00135 0.00080 0.00222 61 4XZ 0.00064 0.00133 -0.00070 0.00196 -0.00449 62 4YZ -0.00010 0.00026 0.00222 -0.00023 -0.00052 63 6 H 1S 0.11535 0.01763 0.06363 -0.09382 -0.12918 64 2S 0.04954 0.01342 0.03824 -0.05360 -0.07944 65 7 C 1S 0.04076 -0.00131 -0.00370 0.00096 0.04752 66 2S -0.08213 0.00163 0.00770 -0.00128 -0.09587 67 2PX -0.08679 0.01020 0.03340 -0.07378 -0.09902 68 2PY -0.08149 -0.01673 -0.04447 0.08226 0.03686 69 2PZ 0.06084 -0.06233 -0.08605 0.03157 0.04195 70 3S -0.08328 0.00635 0.01510 -0.00535 -0.13169 71 3PX -0.02813 -0.00114 0.01187 -0.02915 -0.04126 72 3PY -0.02397 -0.00560 -0.01903 0.03288 0.01689 73 3PZ 0.02051 -0.01965 -0.03448 0.01359 0.01836 74 4XX 0.00420 -0.00095 -0.00010 -0.00091 -0.00007 75 4YY -0.00234 0.00001 0.00068 -0.00016 0.00788 76 4ZZ 0.00096 0.00153 0.00224 -0.00221 -0.00398 77 4XY 0.00386 0.00091 0.00169 -0.00253 0.00888 78 4XZ -0.00644 0.00252 0.00334 -0.00360 -0.00539 79 4YZ -0.00308 0.00006 -0.00063 0.00210 -0.00430 80 8 H 1S -0.04237 0.03726 0.05308 -0.02916 -0.06870 81 2S -0.01979 0.03028 0.03422 -0.01949 -0.03778 82 9 H 1S -0.04406 -0.00261 0.01108 -0.04435 -0.08909 83 2S -0.02028 0.00023 0.00755 -0.03149 -0.05329 84 10 C 1S 0.04079 -0.00133 -0.00372 0.00093 -0.04752 85 2S -0.08219 0.00168 0.00773 -0.00121 0.09588 86 2PX -0.08678 0.01022 0.03343 -0.07373 0.09889 87 2PY 0.08146 0.01676 0.04450 -0.08223 0.03685 88 2PZ 0.06087 -0.06233 -0.08605 0.03152 -0.04215 89 3S -0.08334 0.00641 0.01515 -0.00526 0.13168 90 3PX -0.02813 -0.00112 0.01189 -0.02914 0.04121 91 3PY 0.02395 0.00562 0.01904 -0.03288 0.01688 92 3PZ 0.02051 -0.01965 -0.03447 0.01356 -0.01846 93 4XX 0.00419 -0.00094 -0.00010 -0.00092 0.00007 94 4YY -0.00233 0.00000 0.00068 -0.00016 -0.00788 95 4ZZ 0.00096 0.00153 0.00224 -0.00221 0.00398 96 4XY -0.00386 -0.00090 -0.00169 0.00254 0.00888 97 4XZ -0.00645 0.00252 0.00335 -0.00360 0.00539 98 4YZ 0.00308 -0.00006 0.00063 -0.00211 -0.00431 99 11 H 1S -0.04238 0.03729 0.05309 -0.02908 0.06878 100 2S -0.01979 0.03030 0.03423 -0.01945 0.03783 101 12 H 1S -0.04410 -0.00256 0.01114 -0.04431 0.08900 102 2S -0.02029 0.00025 0.00758 -0.03146 0.05323 103 13 H 1S -0.06370 0.05184 0.06970 -0.08872 -0.12722 104 2S -0.02603 0.03153 0.05307 -0.05640 -0.07666 105 14 H 1S -0.06371 0.05190 0.06978 -0.08859 0.12723 106 2S -0.02604 0.03155 0.05313 -0.05632 0.07665 107 15 C 1S -0.00274 -0.01372 -0.00418 -0.00269 0.00001 108 2S 0.00689 0.03057 0.00819 0.00535 -0.00001 109 2PX -0.01750 -0.17233 0.18738 0.05810 0.00000 110 2PY -0.00018 -0.00001 0.00003 0.00004 -0.09388 111 2PZ 0.00908 0.06481 0.23446 0.22771 -0.00024 112 3S 0.00802 0.04200 0.00935 0.01714 -0.00003 113 3PX -0.00771 -0.06176 0.07729 0.02623 0.00000 114 3PY -0.00005 0.00000 0.00001 0.00002 -0.03690 115 3PZ 0.00498 0.01473 0.09333 0.09503 -0.00010 116 4XX -0.00102 -0.00252 -0.00391 -0.00495 0.00001 117 4YY 0.00124 -0.00232 -0.00261 -0.00088 0.00000 118 4ZZ -0.00087 0.00140 0.00632 0.00483 -0.00001 119 4XY -0.00001 0.00000 0.00000 0.00000 -0.00378 120 4XZ 0.00201 0.01309 -0.00081 0.00637 -0.00001 121 4YZ 0.00001 0.00000 0.00000 0.00000 0.00385 122 16 H 1S 0.00833 0.08404 -0.12205 -0.06047 0.00004 123 2S 0.00400 0.05242 -0.07693 -0.03502 0.00002 124 17 H 1S 0.00218 0.03449 0.13882 0.12173 -0.00014 125 2S -0.00302 0.03206 0.08836 0.07174 -0.00009 126 18 O 1S -0.00912 -0.02370 0.00788 -0.01537 0.00296 127 2S 0.02239 0.05359 -0.01824 0.03493 -0.00592 128 2PX -0.00514 -0.03445 0.12101 0.07578 -0.08975 129 2PY -0.03234 -0.16774 0.00887 -0.10476 0.01383 130 2PZ 0.01360 -0.03768 0.12117 0.08963 0.07401 131 3S 0.02514 0.08002 -0.02702 0.05574 -0.01810 132 3PX -0.00605 -0.02330 0.06985 0.04063 -0.04839 133 3PY -0.01910 -0.09918 0.00622 -0.06272 0.00512 134 3PZ 0.00847 -0.01773 0.07187 0.05363 0.03804 135 4XX 0.00178 0.00588 0.00008 0.00377 -0.00003 136 4YY -0.00224 -0.01439 0.00050 -0.00898 0.00145 137 4ZZ 0.00080 0.00654 0.00041 0.00320 0.00046 138 4XY -0.00266 -0.01005 0.00846 0.00178 -0.00392 139 4XZ 0.00017 -0.00429 0.00159 -0.00085 0.00043 140 4YZ 0.00191 0.00204 0.00855 0.00892 0.00299 141 19 O 1S -0.00907 -0.02370 0.00788 -0.01537 -0.00294 142 2S 0.02229 0.05359 -0.01824 0.03493 0.00587 143 2PX -0.00482 -0.03450 0.12103 0.07571 0.08960 144 2PY 0.03243 0.16775 -0.00884 0.10482 0.01362 145 2PZ 0.01334 -0.03769 0.12117 0.08966 -0.07410 146 3S 0.02500 0.08001 -0.02701 0.05575 0.01802 147 3PX -0.00590 -0.02333 0.06987 0.04060 0.04830 148 3PY 0.01914 0.09919 -0.00620 0.06276 0.00499 149 3PZ 0.00834 -0.01773 0.07186 0.05365 -0.03811 150 4XX 0.00179 0.00587 0.00009 0.00377 0.00002 151 4YY -0.00224 -0.01439 0.00050 -0.00898 -0.00143 152 4ZZ 0.00080 0.00654 0.00041 0.00320 -0.00047 153 4XY 0.00265 0.01005 -0.00846 -0.00177 -0.00391 154 4XZ 0.00017 -0.00429 0.00159 -0.00084 -0.00042 155 4YZ -0.00190 -0.00204 -0.00855 -0.00892 0.00300 156 20 C 1S 0.01416 -0.00751 -0.00058 0.00063 0.00022 157 2S -0.03210 0.01494 0.00057 -0.00257 0.00235 158 2PX 0.03172 0.06645 0.01487 0.06688 -0.07016 159 2PY 0.06724 0.21353 -0.00506 0.09026 -0.00507 160 2PZ 0.01054 -0.13988 0.08133 0.02594 0.03218 161 3S -0.01578 0.03245 0.00186 0.00828 -0.00585 162 3PX 0.00834 0.01846 0.01651 0.02942 -0.02368 163 3PY 0.02033 0.06539 0.00047 0.02695 -0.00681 164 3PZ 0.00769 -0.04777 0.03631 0.01620 0.00015 165 4XX 0.00221 -0.00162 -0.00422 -0.00330 0.00271 166 4YY -0.00129 0.00173 -0.00025 -0.00056 -0.00207 167 4ZZ 0.00221 0.00367 0.00424 0.00577 -0.00114 168 4XY -0.00077 -0.00427 0.00020 -0.00601 -0.00764 169 4XZ 0.00175 0.00082 -0.00353 -0.00041 -0.00402 170 4YZ 0.00104 -0.00032 0.00054 -0.00056 0.00346 171 21 H 1S 0.01079 0.13664 -0.02286 0.02965 -0.03267 172 2S 0.00686 0.08716 -0.01006 0.01982 -0.02626 173 22 C 1S 0.01432 -0.00752 -0.00057 0.00062 -0.00019 174 2S -0.03243 0.01495 0.00055 -0.00255 -0.00243 175 2PX 0.03180 0.06645 0.01489 0.06688 0.07014 176 2PY -0.06701 -0.21351 0.00508 -0.09023 -0.00494 177 2PZ 0.01061 -0.13989 0.08134 0.02599 -0.03210 178 3S -0.01613 0.03243 0.00185 0.00831 0.00577 179 3PX 0.00835 0.01848 0.01653 0.02942 0.02368 180 3PY -0.02030 -0.06542 -0.00049 -0.02694 -0.00676 181 3PZ 0.00771 -0.04780 0.03633 0.01623 -0.00012 182 4XX 0.00221 -0.00162 -0.00422 -0.00330 -0.00269 183 4YY -0.00128 0.00172 -0.00025 -0.00057 0.00206 184 4ZZ 0.00221 0.00368 0.00424 0.00578 0.00114 185 4XY 0.00076 0.00428 -0.00020 0.00602 -0.00765 186 4XZ 0.00177 0.00082 -0.00353 -0.00041 0.00403 187 4YZ -0.00105 0.00032 -0.00054 0.00056 0.00346 188 23 H 1S 0.01056 0.13663 -0.02289 0.02960 0.03255 189 2S 0.00675 0.08714 -0.01008 0.01979 0.02619 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 0.00145 -0.02772 0.00132 0.00251 -0.02560 2 2S -0.00071 0.05674 -0.00181 -0.00403 0.06153 3 2PX 0.03655 0.03200 0.08591 -0.15854 0.06343 4 2PY -0.01729 -0.02665 -0.00841 0.01853 0.27221 5 2PZ 0.08427 0.00735 -0.04123 0.20376 0.07396 6 3S -0.01219 0.08792 -0.00871 -0.01964 0.08026 7 3PX 0.01715 0.01040 0.03185 -0.05695 0.02257 8 3PY -0.01486 0.00012 -0.01123 -0.00161 0.07580 9 3PZ 0.03523 0.01842 -0.01020 0.06740 0.03263 10 4XX 0.00483 -0.00072 0.00147 -0.00309 0.00229 11 4YY -0.00154 0.00362 -0.00052 -0.00209 -0.01246 12 4ZZ -0.00330 -0.00675 -0.00119 0.00468 0.00253 13 4XY 0.00220 0.00125 0.00282 -0.00436 -0.00026 14 4XZ 0.00178 -0.00084 0.00120 0.00173 -0.00052 15 4YZ 0.00279 0.00099 -0.00068 0.00338 0.00213 16 2 H 1S 0.00093 0.03959 -0.00066 -0.01337 -0.15346 17 2S 0.00031 0.02767 -0.00349 -0.01278 -0.15451 18 3 C 1S 0.00353 0.02462 0.00016 -0.00463 -0.00840 19 2S -0.00910 -0.05100 -0.00167 0.00878 0.02266 20 2PX 0.03960 0.03565 0.02041 0.01740 0.09647 21 2PY -0.05633 0.03067 0.03461 -0.17675 0.01488 22 2PZ -0.01229 -0.05814 0.07101 -0.16057 -0.17363 23 3S -0.00576 -0.07289 0.00352 0.01654 0.03052 24 3PX 0.01876 0.00452 0.01336 0.00171 0.02873 25 3PY -0.01492 0.01736 0.01333 -0.06447 0.03418 26 3PZ -0.00471 -0.00741 0.02522 -0.06295 -0.02988 27 4XX 0.00234 0.00114 0.00161 -0.00236 0.00042 28 4YY -0.00099 0.00237 0.00054 -0.00271 -0.00840 29 4ZZ -0.00089 -0.00139 -0.00171 0.00324 0.00303 30 4XY 0.00019 -0.00362 0.00085 -0.00053 -0.00672 31 4XZ -0.00186 0.00209 -0.00280 0.00193 -0.00159 32 4YZ 0.00151 0.00592 -0.00015 0.00163 0.01002 33 4 C 1S 0.00349 -0.02461 0.00014 -0.00461 0.00841 34 2S -0.00903 0.05098 -0.00163 0.00874 -0.02268 35 2PX 0.03962 -0.03564 0.02036 0.01755 -0.09660 36 2PY 0.05637 0.03089 -0.03462 0.17679 0.01488 37 2PZ -0.01223 0.05803 0.07100 -0.16064 0.17358 38 3S -0.00568 0.07287 0.00357 0.01646 -0.03056 39 3PX 0.01875 -0.00451 0.01334 0.00175 -0.02879 40 3PY 0.01491 0.01743 -0.01336 0.06449 0.03420 41 3PZ -0.00467 0.00738 0.02522 -0.06295 0.02988 42 4XX 0.00235 -0.00114 0.00161 -0.00236 -0.00042 43 4YY -0.00099 -0.00238 0.00053 -0.00271 0.00839 44 4ZZ -0.00089 0.00139 -0.00171 0.00324 -0.00302 45 4XY -0.00019 -0.00362 -0.00085 0.00054 -0.00672 46 4XZ -0.00186 -0.00210 -0.00280 0.00192 0.00159 47 4YZ -0.00151 0.00592 0.00015 -0.00164 0.01003 48 5 C 1S 0.00146 0.02772 0.00134 0.00249 0.02561 49 2S -0.00075 -0.05674 -0.00186 -0.00398 -0.06155 50 2PX 0.03667 -0.03207 0.08588 -0.15850 -0.06342 51 2PY 0.01709 -0.02658 0.00832 -0.01866 0.27227 52 2PZ 0.08434 -0.00709 -0.04121 0.20384 -0.07379 53 3S -0.01221 -0.08794 -0.00876 -0.01955 -0.08029 54 3PX 0.01719 -0.01042 0.03183 -0.05692 -0.02258 55 3PY 0.01477 0.00016 0.01119 0.00157 0.07581 56 3PZ 0.03530 -0.01830 -0.01018 0.06743 -0.03257 57 4XX 0.00484 0.00073 0.00148 -0.00309 -0.00228 58 4YY -0.00155 -0.00362 -0.00053 -0.00209 0.01246 59 4ZZ -0.00330 0.00674 -0.00118 0.00467 -0.00253 60 4XY -0.00220 0.00125 -0.00281 0.00436 -0.00026 61 4XZ 0.00177 0.00084 0.00120 0.00173 0.00052 62 4YZ -0.00279 0.00098 0.00068 -0.00339 0.00214 63 6 H 1S 0.00080 -0.03957 -0.00074 -0.01338 0.15345 64 2S 0.00022 -0.02766 -0.00355 -0.01281 0.15452 65 7 C 1S -0.00114 0.00484 0.00273 0.00614 -0.00813 66 2S 0.00224 -0.00758 -0.00646 -0.01437 0.01328 67 2PX 0.18476 -0.00334 0.00975 0.15768 -0.05156 68 2PY -0.00414 0.00033 -0.04543 0.11217 0.01612 69 2PZ 0.18250 0.06279 0.13111 -0.11242 0.13097 70 3S 0.00622 -0.02261 -0.00301 -0.02464 0.06432 71 3PX 0.08231 0.00972 -0.00135 0.06596 -0.02051 72 3PY -0.00238 -0.01058 -0.01847 0.05665 0.04175 73 3PZ 0.08248 0.02308 0.06198 -0.04765 0.06389 74 4XX 0.00766 0.00112 0.00465 -0.00091 0.00383 75 4YY 0.00008 0.00164 -0.00130 0.00105 -0.00522 76 4ZZ -0.00637 -0.00151 -0.00426 0.00263 -0.00082 77 4XY -0.00094 0.00079 0.00037 -0.00199 -0.00014 78 4XZ 0.00411 -0.00213 0.00052 0.00431 -0.00578 79 4YZ -0.00199 -0.00485 -0.00138 0.00083 -0.00635 80 8 H 1S -0.10436 -0.04541 -0.06525 0.03270 -0.07135 81 2S -0.08004 -0.04342 -0.04533 0.03588 -0.05873 82 9 H 1S 0.13211 0.00659 0.03999 0.03325 0.00453 83 2S 0.09704 0.00158 0.03499 0.03323 0.00063 84 10 C 1S -0.00118 -0.00484 0.00271 0.00614 0.00813 85 2S 0.00234 0.00757 -0.00643 -0.01437 -0.01328 86 2PX 0.18490 0.00370 0.00982 0.15768 0.05163 87 2PY 0.00413 0.00034 0.04541 -0.11217 0.01615 88 2PZ 0.18251 -0.06263 0.13107 -0.11239 -0.13093 89 3S 0.00634 0.02262 -0.00295 -0.02462 -0.06431 90 3PX 0.08238 -0.00957 -0.00133 0.06597 0.02053 91 3PY 0.00239 -0.01057 0.01846 -0.05666 0.04177 92 3PZ 0.08248 -0.02301 0.06197 -0.04763 -0.06387 93 4XX 0.00767 -0.00111 0.00465 -0.00090 -0.00382 94 4YY 0.00007 -0.00164 -0.00131 0.00105 0.00522 95 4ZZ -0.00637 0.00150 -0.00426 0.00262 0.00081 96 4XY 0.00095 0.00079 -0.00036 0.00199 -0.00014 97 4XZ 0.00410 0.00214 0.00052 0.00431 0.00579 98 4YZ 0.00199 -0.00485 0.00138 -0.00083 -0.00635 99 11 H 1S -0.10438 0.04531 -0.06520 0.03262 0.07130 100 2S -0.08008 0.04335 -0.04529 0.03582 0.05867 101 12 H 1S 0.13220 -0.00636 0.04000 0.03332 -0.00444 102 2S 0.09709 -0.00140 0.03499 0.03328 -0.00054 103 13 H 1S -0.00174 -0.07064 0.01671 -0.02068 -0.10560 104 2S 0.00278 -0.05492 0.01634 -0.01918 -0.10275 105 14 H 1S -0.00168 0.07065 0.01674 -0.02082 0.10562 106 2S 0.00281 0.05493 0.01636 -0.01930 0.10277 107 15 C 1S -0.01966 0.00000 0.01811 0.01217 0.00002 108 2S 0.04226 0.00000 -0.03669 -0.02627 -0.00005 109 2PX -0.07533 -0.00010 0.28437 0.05814 -0.00007 110 2PY -0.00014 0.19996 0.00003 -0.00008 -0.03948 111 2PZ 0.16649 -0.00006 -0.04899 -0.06072 0.00001 112 3S 0.05165 0.00000 -0.04848 -0.02784 -0.00006 113 3PX -0.03059 -0.00004 0.10742 0.02133 -0.00003 114 3PY -0.00006 0.09470 0.00001 -0.00004 -0.01171 115 3PZ 0.06492 -0.00002 -0.02259 -0.01974 0.00001 116 4XX 0.00340 0.00000 -0.01997 -0.00619 0.00000 117 4YY -0.01564 0.00000 0.02649 0.01445 0.00001 118 4ZZ 0.01033 0.00000 -0.00576 -0.00731 -0.00001 119 4XY 0.00000 0.00634 -0.00001 -0.00001 -0.00102 120 4XZ 0.00552 0.00000 -0.00844 -0.00037 0.00001 121 4YZ 0.00001 -0.00862 0.00000 0.00000 0.00335 122 16 H 1S 0.03727 0.00006 -0.18263 -0.04073 0.00001 123 2S 0.02366 0.00004 -0.14252 -0.02901 0.00002 124 17 H 1S 0.10875 -0.00003 -0.03087 -0.05037 -0.00002 125 2S 0.07372 -0.00002 -0.01849 -0.04298 0.00000 126 18 O 1S 0.01285 -0.01395 -0.01825 -0.01358 0.00465 127 2S -0.02810 0.03183 0.04015 0.02820 -0.00703 128 2PX 0.10167 0.21109 -0.17361 -0.09723 -0.04005 129 2PY -0.04056 -0.03146 0.04007 -0.03059 0.03171 130 2PZ -0.05610 -0.12284 0.13497 0.08747 -0.00539 131 3S -0.05908 0.06575 0.08279 0.06080 -0.03282 132 3PX 0.05320 0.11034 -0.09397 -0.05457 -0.02869 133 3PY -0.02216 -0.00998 0.02090 -0.02381 0.01613 134 3PZ -0.02690 -0.05926 0.07565 0.05393 -0.00572 135 4XX 0.00334 0.00029 -0.00907 -0.00183 0.00038 136 4YY -0.00299 -0.00177 0.00358 -0.00247 0.00234 137 4ZZ 0.00417 -0.00364 0.00038 -0.00113 0.00172 138 4XY 0.00359 0.00866 -0.00565 -0.00419 -0.00131 139 4XZ -0.00331 0.00153 0.00194 0.00206 -0.00115 140 4YZ -0.00105 -0.00501 0.00651 0.00349 0.00008 141 19 O 1S 0.01283 0.01396 -0.01825 -0.01360 -0.00470 142 2S -0.02806 -0.03186 0.04015 0.02824 0.00714 143 2PX 0.10198 -0.21106 -0.17358 -0.09712 0.03991 144 2PY 0.04062 -0.03149 -0.04006 0.03062 0.03199 145 2PZ -0.05629 0.12281 0.13505 0.08733 0.00549 146 3S -0.05900 -0.06580 0.08278 0.06088 0.03306 147 3PX 0.05336 -0.11032 -0.09395 -0.05453 0.02860 148 3PY 0.02217 -0.01000 -0.02089 0.02382 0.01631 149 3PZ -0.02699 0.05924 0.07571 0.05385 0.00578 150 4XX 0.00335 -0.00029 -0.00907 -0.00183 -0.00038 151 4YY -0.00300 0.00177 0.00358 -0.00247 -0.00236 152 4ZZ 0.00416 0.00363 0.00038 -0.00113 -0.00172 153 4XY -0.00360 0.00866 0.00565 0.00419 -0.00130 154 4XZ -0.00331 -0.00153 0.00194 0.00206 0.00115 155 4YZ 0.00106 -0.00500 -0.00652 -0.00349 0.00008 156 20 C 1S -0.01787 -0.03385 0.00130 -0.00310 0.01513 157 2S 0.04096 0.06697 -0.00457 0.00220 -0.02380 158 2PX -0.08197 0.14999 0.11142 0.08808 -0.02010 159 2PY 0.03002 0.06199 -0.00848 -0.03314 -0.01395 160 2PZ -0.00865 -0.16945 -0.16964 -0.05351 0.03262 161 3S 0.04759 0.11263 -0.00815 0.01790 -0.10320 162 3PX -0.03793 0.05296 0.03819 0.03156 -0.00155 163 3PY 0.01776 -0.00312 -0.00487 -0.00916 0.03327 164 3PZ -0.00606 -0.05070 -0.06991 -0.01701 0.00054 165 4XX -0.00349 -0.01111 -0.00550 -0.00705 0.00069 166 4YY 0.00130 0.00355 0.00269 0.00221 0.00191 167 4ZZ -0.00073 0.00321 0.00417 0.00338 -0.00015 168 4XY -0.00174 0.01582 0.00605 0.00047 -0.00146 169 4XZ -0.00274 0.00481 0.00129 0.00341 -0.00085 170 4YZ 0.00164 -0.01902 -0.00419 -0.00102 0.00520 171 21 H 1S 0.01161 0.16943 0.08625 0.02644 -0.03447 172 2S -0.00552 0.13585 0.06732 0.01682 -0.02582 173 22 C 1S -0.01791 0.03383 0.00131 -0.00312 -0.01514 174 2S 0.04102 -0.06691 -0.00459 0.00224 0.02382 175 2PX -0.08176 -0.14995 0.11133 0.08817 0.02024 176 2PY -0.03011 0.06198 0.00852 0.03312 -0.01376 177 2PZ -0.00889 0.16955 -0.16969 -0.05361 -0.03262 178 3S 0.04775 -0.11256 -0.00820 0.01798 0.10326 179 3PX -0.03786 -0.05296 0.03817 0.03160 0.00160 180 3PY -0.01776 -0.00313 0.00487 0.00920 0.03331 181 3PZ -0.00610 0.05074 -0.06994 -0.01702 -0.00053 182 4XX -0.00350 0.01110 -0.00550 -0.00706 -0.00070 183 4YY 0.00131 -0.00354 0.00269 0.00222 -0.00191 184 4ZZ -0.00073 -0.00322 0.00417 0.00339 0.00015 185 4XY 0.00172 0.01581 -0.00604 -0.00048 -0.00144 186 4XZ -0.00273 -0.00482 0.00129 0.00341 0.00086 187 4YZ -0.00162 -0.01902 0.00419 0.00103 0.00519 188 23 H 1S 0.01186 -0.16943 0.08625 0.02655 0.03441 189 2S -0.00531 -0.13587 0.06732 0.01693 0.02575 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 -0.00052 0.00564 -0.00324 -0.00940 0.00807 2 2S 0.00095 -0.01328 0.00919 0.02425 -0.02119 3 2PX -0.01551 -0.00809 -0.08323 0.09705 0.00011 4 2PY -0.02205 -0.04074 0.10190 0.02373 -0.06581 5 2PZ 0.03911 -0.05684 -0.05004 0.08922 0.02109 6 3S -0.00251 -0.01697 -0.01425 0.01027 0.00225 7 3PX 0.01573 -0.00033 -0.05618 0.05010 0.01368 8 3PY -0.01384 0.00065 0.01506 0.00437 -0.02029 9 3PZ -0.01613 -0.02460 -0.04598 0.05732 0.01567 10 4XX -0.00157 0.00432 0.00002 -0.00682 0.00364 11 4YY 0.00227 0.00308 -0.00453 -0.00450 0.00271 12 4ZZ 0.00012 -0.00398 0.00507 0.00562 -0.00426 13 4XY -0.00422 -0.00582 -0.00277 0.00141 -0.00001 14 4XZ 0.00079 0.00079 -0.00168 -0.00341 0.00236 15 4YZ 0.00990 0.00391 -0.00157 0.00226 0.00048 16 2 H 1S 0.01744 0.02454 -0.05537 -0.02417 0.03342 17 2S 0.01231 0.03504 -0.06513 -0.02446 0.02830 18 3 C 1S -0.01826 -0.00529 -0.00570 -0.00735 0.00686 19 2S 0.04229 0.01018 0.00553 0.01773 -0.01483 20 2PX 0.07326 -0.01529 -0.02652 0.12067 -0.00693 21 2PY 0.17585 0.16769 0.00686 -0.07623 0.00254 22 2PZ -0.12210 -0.02289 -0.04802 -0.00966 0.02063 23 3S 0.06742 0.02132 0.07664 0.00545 -0.02644 24 3PX 0.02900 -0.01628 -0.01313 0.06312 -0.00685 25 3PY 0.04768 0.05173 0.02095 -0.02550 0.00108 26 3PZ -0.04614 -0.01153 -0.04591 0.00408 0.01404 27 4XX -0.00340 -0.00225 -0.00141 0.00070 0.00108 28 4YY 0.00504 0.00318 -0.00416 -0.00072 0.00254 29 4ZZ -0.00741 -0.00514 0.00321 -0.00140 -0.00146 30 4XY -0.00152 -0.00147 0.00231 0.00174 0.00009 31 4XZ 0.00463 0.00523 0.00232 -0.00494 0.00117 32 4YZ 0.00210 0.00033 0.00177 0.00137 -0.00043 33 4 C 1S -0.01825 -0.00530 0.00575 -0.00734 -0.00685 34 2S 0.04228 0.01021 -0.00563 0.01775 0.01480 35 2PX 0.07321 -0.01521 0.02593 0.12082 0.00675 36 2PY -0.17581 -0.16768 0.00652 0.07626 0.00247 37 2PZ -0.12206 -0.02301 0.04814 -0.00950 -0.02064 38 3S 0.06733 0.02137 -0.07670 0.00508 0.02644 39 3PX 0.02896 -0.01623 0.01282 0.06318 0.00676 40 3PY -0.04762 -0.05174 0.02082 0.02563 0.00105 41 3PZ -0.04611 -0.01157 0.04594 0.00430 -0.01405 42 4XX -0.00340 -0.00225 0.00141 0.00071 -0.00108 43 4YY 0.00505 0.00318 0.00416 -0.00070 -0.00254 44 4ZZ -0.00741 -0.00514 -0.00320 -0.00142 0.00146 45 4XY 0.00152 0.00147 0.00231 -0.00172 0.00010 46 4XZ 0.00464 0.00522 -0.00229 -0.00495 -0.00116 47 4YZ -0.00209 -0.00033 0.00178 -0.00137 -0.00043 48 5 C 1S -0.00051 0.00562 0.00327 -0.00937 -0.00806 49 2S 0.00091 -0.01323 -0.00927 0.02419 0.02116 50 2PX -0.01557 -0.00788 0.08283 0.09718 -0.00030 51 2PY 0.02219 0.04069 0.10195 -0.02343 -0.06577 52 2PZ 0.03905 -0.05674 0.04963 0.08951 -0.02123 53 3S -0.00250 -0.01692 0.01430 0.01033 -0.00227 54 3PX 0.01571 -0.00023 0.05597 0.05028 -0.01375 55 3PY 0.01385 -0.00063 0.01505 -0.00441 -0.02026 56 3PZ -0.01614 -0.02456 0.04569 0.05754 -0.01575 57 4XX -0.00157 0.00432 0.00001 -0.00682 -0.00363 58 4YY 0.00228 0.00308 0.00455 -0.00448 -0.00270 59 4ZZ 0.00011 -0.00398 -0.00510 0.00560 0.00426 60 4XY 0.00423 0.00581 -0.00277 -0.00142 0.00000 61 4XZ 0.00079 0.00080 0.00169 -0.00340 -0.00235 62 4YZ -0.00990 -0.00391 -0.00155 -0.00228 0.00048 63 6 H 1S 0.01754 0.02449 0.05548 -0.02399 -0.03339 64 2S 0.01242 0.03498 0.06521 -0.02421 -0.02829 65 7 C 1S 0.01617 0.01282 -0.00661 0.00103 0.00459 66 2S -0.03489 -0.02969 0.01214 -0.00554 -0.00416 67 2PX 0.08269 0.09697 -0.13179 -0.07356 0.12344 68 2PY -0.16946 -0.17687 0.00429 -0.08671 -0.00091 69 2PZ -0.10831 -0.00346 -0.15873 -0.07898 0.09125 70 3S -0.07099 -0.03657 0.04644 0.00552 -0.04720 71 3PX 0.05017 0.04740 -0.05919 -0.03999 0.07244 72 3PY -0.06558 -0.08131 0.01896 -0.04064 -0.01407 73 3PZ -0.04374 -0.00608 -0.06327 -0.03360 0.03997 74 4XX 0.00111 0.00761 -0.00481 -0.00716 0.00553 75 4YY -0.00555 -0.00533 -0.00249 -0.00313 0.00141 76 4ZZ 0.00950 0.00153 0.00684 0.01037 -0.00484 77 4XY 0.00032 0.00028 0.00731 0.00005 -0.00715 78 4XZ 0.00233 0.00412 -0.00381 -0.00405 0.00456 79 4YZ 0.00075 -0.00036 0.01189 -0.00010 -0.00669 80 8 H 1S 0.08867 0.02249 0.11548 0.07512 -0.07142 81 2S 0.09363 0.01851 0.11064 0.07476 -0.06855 82 9 H 1S 0.04065 0.08066 -0.11232 -0.04896 0.09766 83 2S 0.03427 0.07635 -0.10886 -0.04747 0.09223 84 10 C 1S 0.01618 0.01282 0.00659 0.00104 -0.00459 85 2S -0.03490 -0.02970 -0.01207 -0.00558 0.00416 86 2PX 0.08272 0.09706 0.13209 -0.07287 -0.12337 87 2PY 0.16949 0.17686 0.00359 0.08674 -0.00090 88 2PZ -0.10837 -0.00311 0.15911 -0.07841 -0.09115 89 3S -0.07109 -0.03657 -0.04644 0.00535 0.04717 90 3PX 0.05020 0.04743 0.05936 -0.03965 -0.07239 91 3PY 0.06562 0.08128 0.01863 0.04071 -0.01407 92 3PZ -0.04381 -0.00591 0.06343 -0.03341 -0.03992 93 4XX 0.00112 0.00762 0.00484 -0.00714 -0.00552 94 4YY -0.00555 -0.00533 0.00251 -0.00313 -0.00140 95 4ZZ 0.00949 0.00151 -0.00689 0.01035 0.00483 96 4XY -0.00032 -0.00028 0.00732 0.00000 -0.00715 97 4XZ 0.00234 0.00412 0.00382 -0.00402 -0.00454 98 4YZ -0.00076 0.00038 0.01189 0.00014 -0.00669 99 11 H 1S 0.08869 0.02225 -0.11592 0.07473 0.07138 100 2S 0.09364 0.01830 -0.11107 0.07438 0.06851 101 12 H 1S 0.04068 0.08079 0.11245 -0.04841 -0.09757 102 2S 0.03430 0.07648 0.10898 -0.04694 -0.09215 103 13 H 1S -0.11620 -0.05924 -0.01318 -0.00102 0.00282 104 2S -0.11390 -0.05876 -0.00418 0.00466 0.00153 105 14 H 1S -0.11615 -0.05927 0.01322 -0.00102 -0.00282 106 2S -0.11385 -0.05880 0.00419 0.00461 -0.00154 107 15 C 1S -0.02244 0.02757 -0.00006 0.01611 -0.00002 108 2S 0.05425 -0.06619 0.00015 -0.04071 0.00004 109 2PX 0.11346 -0.13267 0.00010 0.01659 0.00004 110 2PY 0.00004 -0.00007 -0.04820 -0.00017 -0.18309 111 2PZ -0.00609 -0.00952 -0.00051 0.22080 -0.00011 112 3S 0.06528 -0.07421 0.00017 -0.05052 0.00004 113 3PX 0.04387 -0.05036 0.00010 -0.02435 0.00003 114 3PY 0.00001 -0.00002 -0.00490 0.00000 -0.02567 115 3PZ -0.00568 0.01114 -0.00019 0.07627 -0.00004 116 4XX -0.00113 0.00204 0.00003 -0.01537 0.00001 117 4YY -0.00604 0.01033 -0.00001 -0.00067 -0.00001 118 4ZZ 0.00617 -0.01057 -0.00003 0.01661 -0.00001 119 4XY 0.00000 -0.00001 -0.01387 -0.00005 -0.02049 120 4XZ -0.00655 0.00837 -0.00001 0.00147 0.00000 121 4YZ 0.00000 0.00000 -0.00631 -0.00001 0.00893 122 16 H 1S -0.04111 0.05093 0.00012 -0.08176 0.00004 123 2S -0.04797 0.06290 0.00011 -0.07924 0.00004 124 17 H 1S 0.03116 -0.05563 -0.00025 0.13035 -0.00006 125 2S 0.00813 -0.04282 -0.00026 0.13194 -0.00006 126 18 O 1S 0.02619 -0.03220 0.01224 -0.02277 0.03660 127 2S -0.05160 0.06568 -0.02850 0.04287 -0.07401 128 2PX 0.03846 -0.05677 0.16272 -0.07905 0.09716 129 2PY 0.14456 -0.18250 0.11005 -0.12212 0.35721 130 2PZ -0.05140 0.10038 0.17359 -0.09411 0.07131 131 3S -0.12397 0.14451 -0.02859 0.11612 -0.14563 132 3PX 0.02588 -0.03988 0.11870 -0.05431 0.07256 133 3PY 0.08913 -0.11648 0.07507 -0.07293 0.23904 134 3PZ -0.03473 0.06728 0.11477 -0.06017 0.04909 135 4XX -0.00164 0.00342 0.00369 -0.00872 0.00238 136 4YY 0.01115 -0.01301 0.00380 -0.00915 0.01766 137 4ZZ 0.00289 -0.00363 -0.00474 0.00465 -0.00107 138 4XY 0.00092 -0.00145 0.00838 0.00006 0.00808 139 4XZ -0.00088 0.00186 0.00244 -0.00385 -0.00110 140 4YZ -0.00058 0.00254 0.00596 -0.00514 0.00132 141 19 O 1S 0.02620 -0.03222 -0.01209 -0.02286 -0.03656 142 2S -0.05162 0.06573 0.02820 0.04306 0.07393 143 2PX 0.03854 -0.05694 -0.16240 -0.08011 -0.09714 144 2PY -0.14461 0.18266 0.10914 0.12304 0.35699 145 2PZ -0.05130 0.10016 -0.17338 -0.09508 -0.07129 146 3S -0.12399 0.14458 0.02783 0.11636 0.14542 147 3PX 0.02594 -0.04001 -0.11848 -0.05507 -0.07254 148 3PY -0.08916 0.11658 0.07451 0.07355 0.23891 149 3PZ -0.03467 0.06714 -0.11465 -0.06082 -0.04909 150 4XX -0.00164 0.00341 -0.00366 -0.00875 -0.00237 151 4YY 0.01116 -0.01301 -0.00373 -0.00918 -0.01764 152 4ZZ 0.00289 -0.00362 0.00473 0.00468 0.00107 153 4XY -0.00093 0.00146 0.00839 0.00000 0.00808 154 4XZ -0.00088 0.00186 -0.00243 -0.00386 0.00110 155 4YZ 0.00058 -0.00253 0.00594 0.00518 0.00132 156 20 C 1S 0.00882 -0.01297 0.00691 -0.00098 0.03571 157 2S -0.02056 0.02768 -0.01622 0.00827 -0.07867 158 2PX -0.06649 0.10565 -0.02479 -0.11265 0.04133 159 2PY 0.14415 -0.18396 0.01423 -0.18248 -0.01263 160 2PZ -0.05467 0.07351 -0.12433 -0.10690 -0.03551 161 3S -0.04046 0.05508 -0.02510 -0.00678 -0.13201 162 3PX -0.03760 0.04912 -0.05815 -0.06373 -0.02069 163 3PY 0.02969 -0.04146 0.02561 -0.06051 0.03831 164 3PZ -0.01636 0.03878 -0.04729 -0.07612 0.00099 165 4XX 0.00469 -0.01002 0.00042 -0.00009 -0.00042 166 4YY -0.00538 0.00736 0.00514 0.00509 0.00928 167 4ZZ 0.00424 -0.00350 -0.00589 -0.00897 -0.00417 168 4XY 0.00567 -0.00594 -0.00366 -0.00152 -0.00531 169 4XZ -0.00535 0.00647 0.00270 0.00420 0.00841 170 4YZ -0.00315 0.00336 -0.00849 0.00733 0.00320 171 21 H 1S 0.06850 -0.07622 0.04629 -0.05885 -0.02359 172 2S 0.07622 -0.07344 0.04519 -0.05786 0.00041 173 22 C 1S 0.00882 -0.01298 -0.00689 -0.00103 -0.03571 174 2S -0.02057 0.02770 0.01615 0.00838 0.07864 175 2PX -0.06650 0.10567 0.02524 -0.11270 -0.04127 176 2PY -0.14417 0.18400 0.01310 0.18252 -0.01286 177 2PZ -0.05472 0.07364 0.12470 -0.10621 0.03562 178 3S -0.04044 0.05510 0.02506 -0.00659 0.13201 179 3PX -0.03763 0.04919 0.05837 -0.06347 0.02072 180 3PY -0.02969 0.04152 0.02529 0.06069 0.03824 181 3PZ -0.01636 0.03884 0.04757 -0.07588 -0.00090 182 4XX 0.00469 -0.01002 -0.00039 -0.00009 0.00042 183 4YY -0.00539 0.00736 -0.00517 0.00506 -0.00929 184 4ZZ 0.00424 -0.00350 0.00594 -0.00893 0.00419 185 4XY -0.00566 0.00592 -0.00368 0.00149 -0.00531 186 4XZ -0.00535 0.00646 -0.00272 0.00417 -0.00841 187 4YZ 0.00315 -0.00337 -0.00845 -0.00737 0.00321 188 23 H 1S 0.06852 -0.07628 -0.04592 -0.05905 0.02366 189 2S 0.07624 -0.07346 -0.04483 -0.05807 -0.00032 36 37 38 39 40 O O O O O Eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27337 -0.19883 1 1 C 1S -0.01038 0.00366 0.00053 0.01361 0.01252 2 2S 0.02620 -0.00434 0.00517 -0.02315 -0.02008 3 2PX 0.11004 0.14494 0.06347 0.08994 0.23857 4 2PY 0.02168 0.03605 0.18645 -0.06732 -0.08165 5 2PZ -0.10673 -0.18821 0.02142 0.07795 0.17267 6 3S 0.02006 -0.05895 -0.02352 -0.08347 -0.08132 7 3PX 0.05738 0.04699 0.02080 0.05446 0.18796 8 3PY -0.00855 -0.02075 0.05336 -0.06727 -0.04937 9 3PZ -0.05897 -0.07578 0.01154 0.05312 0.13481 10 4XX -0.00383 0.00831 0.00789 -0.00384 -0.00748 11 4YY -0.00084 -0.00353 -0.02058 0.00279 0.00191 12 4ZZ 0.00239 -0.00244 0.00985 0.00601 0.00588 13 4XY 0.00279 0.00402 -0.00408 0.00553 0.00303 14 4XZ -0.00407 -0.00048 -0.00398 0.01024 0.00272 15 4YZ -0.00423 -0.00703 -0.00248 0.00196 0.00245 16 2 H 1S -0.00978 -0.03336 -0.15608 0.02661 0.01811 17 2S -0.03120 -0.03840 -0.17138 0.03252 0.04984 18 3 C 1S -0.00545 0.00343 0.00471 -0.00857 -0.00391 19 2S 0.01195 -0.02224 -0.01556 0.00878 0.00853 20 2PX -0.01546 -0.06251 -0.00368 0.26239 0.17206 21 2PY -0.00288 0.01967 -0.21234 0.01435 -0.02457 22 2PZ 0.10124 0.17189 -0.00476 0.10495 0.03352 23 3S 0.04007 0.07961 -0.00307 0.06240 -0.01512 24 3PX 0.02048 -0.00938 0.00181 0.17191 0.11387 25 3PY 0.00510 0.04784 -0.07727 0.00010 -0.04998 26 3PZ 0.02527 0.01166 -0.01295 0.05513 0.03886 27 4XX 0.00049 0.00257 0.00262 0.00038 0.00365 28 4YY 0.00001 -0.00130 -0.00904 0.00166 0.00310 29 4ZZ 0.00229 0.00253 0.00913 -0.00663 -0.00883 30 4XY 0.00156 0.00523 0.00116 0.00735 -0.01253 31 4XZ -0.00516 -0.00479 -0.00536 -0.00113 -0.00526 32 4YZ -0.00861 -0.01432 -0.00442 0.00568 -0.00047 33 4 C 1S 0.00545 -0.00343 0.00470 -0.00858 0.00387 34 2S -0.01196 0.02224 -0.01552 0.00880 -0.00850 35 2PX 0.01563 0.06256 -0.00360 0.26245 -0.17311 36 2PY -0.00260 0.01942 0.21237 -0.01440 -0.02473 37 2PZ -0.10116 -0.17179 -0.00469 0.10522 -0.03420 38 3S -0.04005 -0.07960 -0.00313 0.06231 0.01529 39 3PX -0.02038 0.00939 0.00185 0.17196 -0.11479 40 3PY 0.00519 0.04773 0.07731 -0.00005 -0.05007 41 3PZ -0.02524 -0.01160 -0.01286 0.05532 -0.03951 42 4XX -0.00049 -0.00257 0.00262 0.00038 -0.00365 43 4YY -0.00001 0.00132 -0.00904 0.00167 -0.00310 44 4ZZ -0.00228 -0.00255 0.00913 -0.00664 0.00880 45 4XY 0.00156 0.00523 -0.00115 -0.00734 -0.01249 46 4XZ 0.00516 0.00480 -0.00537 -0.00114 0.00524 47 4YZ -0.00860 -0.01432 0.00441 -0.00565 -0.00047 48 5 C 1S 0.01038 -0.00364 0.00051 0.01360 -0.01251 49 2S -0.02621 0.00429 0.00522 -0.02317 0.02013 50 2PX -0.10987 -0.14506 0.06349 0.09025 -0.23814 51 2PY 0.02148 0.03619 -0.18643 0.06736 -0.08141 52 2PZ 0.10678 0.18809 0.02140 0.07799 -0.17255 53 3S -0.02007 0.05890 -0.02336 -0.08335 0.08086 54 3PX -0.05732 -0.04705 0.02084 0.05469 -0.18782 55 3PY -0.00860 -0.02074 -0.05338 0.06719 -0.04902 56 3PZ 0.05898 0.07570 0.01154 0.05315 -0.13456 57 4XX 0.00384 -0.00830 0.00787 -0.00385 0.00749 58 4YY 0.00083 0.00355 -0.02057 0.00280 -0.00190 59 4ZZ -0.00238 0.00242 0.00986 0.00602 -0.00592 60 4XY 0.00280 0.00402 0.00408 -0.00553 0.00301 61 4XZ 0.00407 0.00049 -0.00399 0.01024 -0.00280 62 4YZ -0.00423 -0.00704 0.00246 -0.00196 0.00243 63 6 H 1S 0.00963 0.03352 -0.15603 0.02665 -0.01802 64 2S 0.03104 0.03859 -0.17135 0.03259 -0.04967 65 7 C 1S -0.00285 -0.00736 0.00612 0.00358 0.00722 66 2S 0.01010 0.01766 -0.01713 -0.00925 -0.01145 67 2PX -0.18997 -0.10583 -0.03111 -0.00752 -0.06192 68 2PY -0.01010 -0.01407 -0.26545 0.06592 -0.01240 69 2PZ -0.00271 0.19474 0.01934 -0.04404 -0.05393 70 3S 0.00557 0.05676 -0.00439 -0.00815 -0.06448 71 3PX -0.09396 -0.06530 -0.02602 -0.00938 -0.04010 72 3PY 0.00195 -0.00320 -0.13069 0.04388 -0.02235 73 3PZ -0.01027 0.10448 0.01741 0.00293 -0.01196 74 4XX -0.00516 0.00491 0.00672 -0.00769 -0.01395 75 4YY 0.00083 0.00029 -0.01192 0.00217 0.00385 76 4ZZ 0.00198 -0.00874 0.00828 0.00531 0.01128 77 4XY 0.01180 0.00619 -0.00351 0.00113 0.00450 78 4XZ -0.00644 -0.00377 -0.00173 -0.00082 -0.00363 79 4YZ 0.00053 -0.01228 0.00188 -0.00164 0.00130 80 8 H 1S 0.01554 -0.12300 0.05412 0.01781 0.06349 81 2S 0.00990 -0.12908 0.06146 0.04647 0.10811 82 9 H 1S -0.11713 -0.00564 0.04356 -0.04220 -0.08581 83 2S -0.11429 -0.00533 0.04733 -0.04353 -0.10757 84 10 C 1S 0.00286 0.00736 0.00612 0.00357 -0.00733 85 2S -0.01012 -0.01766 -0.01713 -0.00923 0.01168 86 2PX 0.18994 0.10589 -0.03119 -0.00770 0.06154 87 2PY -0.00988 -0.01424 0.26546 -0.06589 -0.01247 88 2PZ 0.00268 -0.19471 0.01932 -0.04407 0.05409 89 3S -0.00560 -0.05677 -0.00445 -0.00827 0.06519 90 3PX 0.09394 0.06533 -0.02604 -0.00940 0.03996 91 3PY 0.00205 -0.00328 0.13070 -0.04384 -0.02223 92 3PZ 0.01026 -0.10448 0.01738 0.00286 0.01215 93 4XX 0.00517 -0.00490 0.00671 -0.00770 0.01391 94 4YY -0.00084 -0.00028 -0.01192 0.00217 -0.00383 95 4ZZ -0.00198 0.00871 0.00828 0.00532 -0.01128 96 4XY 0.01180 0.00619 0.00351 -0.00115 0.00449 97 4XZ 0.00643 0.00379 -0.00174 -0.00082 0.00359 98 4YZ 0.00052 -0.01228 -0.00189 0.00164 0.00131 99 11 H 1S -0.01554 0.12288 0.05418 0.01785 -0.06350 100 2S -0.00988 0.12894 0.06152 0.04651 -0.10817 101 12 H 1S 0.11718 0.00572 0.04347 -0.04232 0.08561 102 2S 0.11434 0.00543 0.04724 -0.04369 0.10702 103 13 H 1S 0.07406 0.11244 0.07621 -0.02603 -0.03214 104 2S 0.07400 0.14737 0.08570 -0.02542 -0.04368 105 14 H 1S -0.07397 -0.11252 0.07620 -0.02594 0.03207 106 2S -0.07390 -0.14747 0.08565 -0.02533 0.04360 107 15 C 1S -0.00001 0.00000 -0.00443 -0.00593 0.00003 108 2S 0.00002 0.00001 0.01310 0.01653 -0.00009 109 2PX -0.00007 -0.00001 -0.02838 -0.06389 -0.00027 110 2PY -0.04407 0.03007 0.00002 -0.00002 0.00290 111 2PZ -0.00011 -0.00001 -0.07568 -0.07326 -0.00025 112 3S 0.00002 0.00001 0.00838 0.02357 -0.00018 113 3PX -0.00002 0.00000 -0.00188 -0.01899 0.00007 114 3PY 0.01935 -0.00908 -0.00003 -0.00001 0.00956 115 3PZ -0.00002 0.00001 -0.01615 0.03451 0.00008 116 4XX 0.00002 0.00000 0.00877 0.01600 0.00007 117 4YY 0.00000 0.00000 -0.00047 0.00109 0.00001 118 4ZZ -0.00002 0.00000 -0.00854 -0.01900 -0.00007 119 4XY 0.00145 -0.00357 0.00000 0.00000 -0.00820 120 4XZ 0.00000 0.00000 0.00091 0.00232 0.00002 121 4YZ 0.01814 -0.01264 -0.00002 -0.00001 -0.00981 122 16 H 1S 0.00010 0.00001 0.04746 0.08731 0.00035 123 2S 0.00010 0.00001 0.05019 0.10107 0.00060 124 17 H 1S -0.00009 -0.00001 -0.05415 -0.09022 -0.00036 125 2S -0.00011 -0.00002 -0.06181 -0.16562 -0.00047 126 18 O 1S 0.00890 -0.00569 0.00448 -0.00156 -0.00467 127 2S -0.01555 0.00895 -0.00865 0.00130 0.01290 128 2PX -0.09120 0.09886 0.06604 0.15501 0.12989 129 2PY 0.19983 -0.09873 0.03119 0.00106 -0.00659 130 2PZ -0.24429 0.16777 0.06311 0.20727 0.14298 131 3S -0.02651 0.03400 -0.01693 0.02661 0.02446 132 3PX -0.06937 0.07675 0.04581 0.11387 0.10510 133 3PY 0.13705 -0.06456 0.02344 0.01268 -0.00479 134 3PZ -0.17018 0.11498 0.04158 0.14567 0.11303 135 4XX -0.00449 0.00291 0.00415 0.00529 -0.00148 136 4YY 0.01001 -0.00549 0.00141 0.00041 0.00038 137 4ZZ 0.00128 -0.00161 -0.00268 -0.00702 0.00223 138 4XY -0.00093 0.00324 0.00143 0.00507 0.00429 139 4XZ -0.00292 0.00164 0.00088 -0.00014 -0.00226 140 4YZ -0.01015 0.00659 0.00333 0.00748 0.00552 141 19 O 1S -0.00888 0.00569 0.00449 -0.00156 0.00466 142 2S 0.01552 -0.00894 -0.00866 0.00131 -0.01291 143 2PX 0.09142 -0.09880 0.06583 0.15494 -0.12875 144 2PY 0.19980 -0.09879 -0.03150 -0.00103 -0.00643 145 2PZ 0.24448 -0.16774 0.06259 0.20710 -0.14130 146 3S 0.02644 -0.03402 -0.01698 0.02663 -0.02427 147 3PX 0.06951 -0.07672 0.04564 0.11382 -0.10416 148 3PY 0.13703 -0.06460 -0.02365 -0.01266 -0.00466 149 3PZ 0.17031 -0.11496 0.04122 0.14555 -0.11165 150 4XX 0.00451 -0.00291 0.00414 0.00529 0.00148 151 4YY -0.01001 0.00550 0.00143 0.00041 -0.00040 152 4ZZ -0.00129 0.00161 -0.00268 -0.00701 -0.00224 153 4XY -0.00094 0.00323 -0.00142 -0.00507 0.00425 154 4XZ 0.00293 -0.00165 0.00087 -0.00014 0.00227 155 4YZ -0.01016 0.00658 -0.00331 -0.00748 0.00548 156 20 C 1S 0.00082 0.00098 -0.00262 -0.01245 -0.00505 157 2S -0.00318 -0.00440 0.00356 0.03464 0.00520 158 2PX 0.09828 -0.05474 0.04937 0.03302 0.07554 159 2PY 0.02716 -0.01296 0.07412 0.00592 -0.01106 160 2PZ 0.01457 -0.03110 0.04918 0.03109 0.10399 161 3S -0.02141 0.02198 0.00549 0.02147 0.04086 162 3PX 0.03568 -0.05121 0.04014 0.04409 0.04905 163 3PY 0.04885 -0.03746 0.01999 0.00675 0.03317 164 3PZ 0.03315 -0.00539 0.03427 0.01946 0.06188 165 4XX -0.01401 0.00579 -0.00096 -0.01061 0.00929 166 4YY 0.00594 -0.00206 -0.00285 0.00280 -0.00300 167 4ZZ 0.00715 -0.00354 0.00430 0.00511 -0.00310 168 4XY 0.00347 -0.00204 -0.00136 0.00030 0.00530 169 4XZ 0.00105 0.00050 -0.00320 -0.00978 0.01067 170 4YZ 0.00313 -0.00315 -0.00357 -0.00002 0.00715 171 21 H 1S 0.02533 -0.00159 0.02689 0.02180 -0.06167 172 2S 0.02061 0.01844 0.02842 0.02314 -0.10892 173 22 C 1S -0.00083 -0.00098 -0.00265 -0.01246 0.00513 174 2S 0.00320 0.00441 0.00362 0.03466 -0.00533 175 2PX -0.09816 0.05481 0.04960 0.03306 -0.07677 176 2PY 0.02698 -0.01301 -0.07417 -0.00593 -0.01067 177 2PZ -0.01433 0.03117 0.04920 0.03109 -0.10528 178 3S 0.02143 -0.02195 0.00558 0.02156 -0.04141 179 3PX -0.03560 0.05126 0.04029 0.04416 -0.04984 180 3PY 0.04879 -0.03747 -0.02005 -0.00678 0.03351 181 3PZ -0.03300 0.00543 0.03431 0.01949 -0.06271 182 4XX 0.01401 -0.00579 -0.00099 -0.01062 -0.00939 183 4YY -0.00594 0.00205 -0.00285 0.00280 0.00301 184 4ZZ -0.00715 0.00354 0.00432 0.00511 0.00320 185 4XY 0.00348 -0.00204 0.00135 -0.00031 0.00525 186 4XZ -0.00107 -0.00050 -0.00320 -0.00978 -0.01071 187 4YZ 0.00314 -0.00315 0.00356 0.00002 0.00709 188 23 H 1S -0.02528 0.00157 0.02695 0.02181 0.06190 189 2S -0.02056 -0.01845 0.02846 0.02313 0.10936 41 42 43 44 45 O V V V V Eigenvalues -- -0.18687 0.00591 0.01910 0.07806 0.10110 1 1 C 1S -0.00352 0.03165 -0.00847 0.02718 0.00345 2 2S 0.01748 -0.05144 0.03471 -0.04907 -0.00939 3 2PX 0.06559 0.26786 -0.00993 -0.03297 -0.01440 4 2PY -0.01003 -0.10101 0.01657 0.09801 -0.02452 5 2PZ 0.02762 0.20400 0.00644 -0.02054 0.02525 6 3S -0.04098 -0.26108 -0.04230 -0.34772 -0.01713 7 3PX 0.02454 0.36608 -0.06126 -0.03415 0.05823 8 3PY -0.03270 -0.12826 0.01354 0.18364 -0.12759 9 3PZ 0.04889 0.25654 0.03115 -0.05666 0.09953 10 4XX 0.00090 0.00903 0.00208 -0.00056 -0.00670 11 4YY 0.00181 0.00181 0.00281 0.01020 0.00341 12 4ZZ -0.00546 -0.00062 -0.00974 -0.00432 0.00328 13 4XY 0.00103 -0.00656 0.00032 0.00489 -0.00363 14 4XZ -0.01264 0.00164 -0.02337 0.00573 0.00029 15 4YZ 0.00233 -0.00339 0.00164 0.00386 -0.00825 16 2 H 1S 0.00883 0.00670 0.01174 0.03539 0.01042 17 2S 0.01162 0.06067 0.03603 0.48633 -0.06003 18 3 C 1S -0.00440 -0.00397 0.00290 0.02689 -0.00906 19 2S 0.00589 0.00445 -0.00414 -0.05882 0.01104 20 2PX -0.17797 -0.13744 -0.26904 0.03458 -0.04049 21 2PY 0.02507 0.02817 -0.00032 0.02257 0.00656 22 2PZ -0.09852 -0.05777 -0.14756 -0.05395 0.00358 23 3S 0.01084 0.05949 -0.01192 -0.26607 0.09294 24 3PX -0.15509 -0.19249 -0.36187 0.09815 -0.05707 25 3PY 0.02014 0.01213 0.05723 0.06466 -0.00567 26 3PZ -0.09128 -0.09105 -0.19616 -0.12529 -0.00099 27 4XX 0.00122 0.00929 0.00016 0.00465 -0.00370 28 4YY 0.00053 0.00412 0.00142 -0.00571 0.00207 29 4ZZ -0.00454 -0.01461 -0.00045 0.00458 -0.00361 30 4XY -0.00731 -0.01632 0.01481 0.00572 -0.00323 31 4XZ -0.00224 -0.00659 -0.00118 -0.00281 -0.00102 32 4YZ -0.00243 -0.00145 0.00738 -0.00876 0.00223 33 4 C 1S -0.00442 -0.00398 -0.00287 0.02691 -0.00904 34 2S 0.00596 0.00444 0.00411 -0.05884 0.01100 35 2PX -0.17667 -0.13535 0.27015 0.03455 -0.04036 36 2PY -0.02483 -0.02816 -0.00014 -0.02256 -0.00660 37 2PZ -0.09832 -0.05664 0.14812 -0.05397 0.00365 38 3S 0.01069 0.05951 0.01142 -0.26636 0.09284 39 3PX -0.15419 -0.18975 0.36349 0.09820 -0.05688 40 3PY -0.01969 -0.01173 0.05725 -0.06458 0.00541 41 3PZ -0.09101 -0.08961 0.19713 -0.12535 -0.00103 42 4XX 0.00125 0.00930 -0.00024 0.00465 -0.00370 43 4YY 0.00055 0.00410 -0.00147 -0.00571 0.00208 44 4ZZ -0.00460 -0.01461 0.00059 0.00459 -0.00361 45 4XY 0.00741 0.01644 0.01467 -0.00572 0.00324 46 4XZ -0.00227 -0.00658 0.00125 -0.00281 -0.00102 47 4YZ 0.00243 0.00152 0.00736 0.00875 -0.00222 48 5 C 1S -0.00344 0.03169 0.00819 0.02719 0.00342 49 2S 0.01735 -0.05171 -0.03427 -0.04911 -0.00933 50 2PX 0.06714 0.26813 0.00759 -0.03289 -0.01443 51 2PY 0.01054 0.10103 0.01567 -0.09795 0.02450 52 2PZ 0.02883 0.20414 -0.00816 -0.02051 0.02521 53 3S -0.04150 -0.26032 0.04478 -0.34769 -0.01685 54 3PX 0.02590 0.36670 0.05786 -0.03404 0.05820 55 3PY 0.03297 0.12824 0.01230 -0.18360 0.12768 56 3PZ 0.04985 0.25648 -0.03352 -0.05665 0.09961 57 4XX 0.00085 0.00903 -0.00217 -0.00056 -0.00670 58 4YY 0.00182 0.00178 -0.00283 0.01021 0.00340 59 4ZZ -0.00542 -0.00055 0.00975 -0.00433 0.00328 60 4XY -0.00104 0.00656 0.00025 -0.00489 0.00363 61 4XZ -0.01261 0.00183 0.02334 0.00573 0.00031 62 4YZ -0.00233 0.00341 0.00159 -0.00385 0.00825 63 6 H 1S 0.00894 0.00659 -0.01180 0.03537 0.01043 64 2S 0.01195 0.06026 -0.03651 0.48629 -0.06029 65 7 C 1S -0.01527 -0.00550 -0.01858 0.05070 0.04035 66 2S 0.03416 0.01334 0.03521 -0.06971 -0.05996 67 2PX -0.05702 -0.00457 -0.04611 -0.03316 -0.15241 68 2PY -0.00309 0.03269 -0.03382 0.06026 0.03639 69 2PZ 0.02550 0.03896 0.04687 0.11941 -0.04795 70 3S 0.10932 0.02136 0.17731 -0.71560 -0.59417 71 3PX -0.02203 -0.02614 -0.02186 -0.08731 -0.44670 72 3PY -0.02790 0.02322 -0.08198 0.17716 0.19594 73 3PZ 0.02890 0.06368 0.06222 0.30539 -0.14421 74 4XX -0.00551 -0.01795 -0.00201 0.00478 0.01318 75 4YY 0.00339 0.00589 0.00050 -0.00146 -0.00287 76 4ZZ 0.00199 0.01137 -0.00183 0.00822 -0.00116 77 4XY 0.00049 0.00026 0.00225 -0.00299 -0.00991 78 4XZ -0.00337 0.00071 -0.00244 0.00174 0.00969 79 4YZ -0.00107 -0.00633 -0.00211 0.01041 -0.00650 80 8 H 1S 0.00559 0.02342 -0.00967 0.04242 -0.03099 81 2S -0.00199 0.14437 -0.04755 0.76297 0.02132 82 9 H 1S -0.02777 -0.05354 -0.01279 0.01043 0.07429 83 2S -0.08156 -0.16332 -0.11626 0.30524 0.93765 84 10 C 1S -0.01520 -0.00535 0.01861 0.05073 0.04030 85 2S 0.03406 0.01306 -0.03528 -0.06974 -0.05992 86 2PX -0.05732 -0.00416 0.04605 -0.03311 -0.15242 87 2PY 0.00315 -0.03301 -0.03349 -0.06027 -0.03637 88 2PZ 0.02511 0.03856 -0.04724 0.11943 -0.04799 89 3S 0.10872 0.02001 -0.17730 -0.71599 -0.59328 90 3PX -0.02217 -0.02581 0.02198 -0.08707 -0.44672 91 3PY 0.02802 -0.02396 -0.08169 -0.17710 -0.19615 92 3PZ 0.02878 0.06324 -0.06290 0.30546 -0.14415 93 4XX -0.00561 -0.01795 0.00217 0.00478 0.01318 94 4YY 0.00342 0.00588 -0.00055 -0.00145 -0.00288 95 4ZZ 0.00207 0.01141 0.00171 0.00822 -0.00116 96 4XY -0.00051 -0.00023 0.00225 0.00299 0.00991 97 4XZ -0.00338 0.00074 0.00244 0.00174 0.00968 98 4YZ 0.00107 0.00631 -0.00217 -0.01041 0.00650 99 11 H 1S 0.00605 0.02357 0.00943 0.04243 -0.03097 100 2S -0.00120 0.14494 0.04598 0.76308 0.02089 101 12 H 1S -0.02832 -0.05349 0.01329 0.01043 0.07427 102 2S -0.08225 -0.16257 0.11779 0.30530 0.93743 103 13 H 1S -0.00810 -0.02302 0.00745 0.03405 -0.01413 104 2S -0.00938 -0.07792 0.03768 0.43266 -0.12324 105 14 H 1S -0.00833 -0.02307 -0.00730 0.03406 -0.01411 106 2S -0.00973 -0.07817 -0.03710 0.43282 -0.12294 107 15 C 1S 0.01018 0.00524 -0.00002 0.02922 0.00268 108 2S -0.02662 -0.00927 0.00003 -0.05145 0.00157 109 2PX -0.06811 0.00755 -0.00005 0.00686 -0.00232 110 2PY 0.00000 0.00010 0.02401 -0.00004 0.00029 111 2PZ -0.06137 -0.03506 0.00018 -0.03678 0.01005 112 3S -0.05440 -0.06884 0.00035 -0.36677 -0.04077 113 3PX 0.02086 0.05499 -0.00030 0.01929 0.02555 114 3PY -0.00002 0.00003 0.00629 -0.00007 0.00066 115 3PZ 0.01881 -0.06211 0.00027 -0.12748 0.00926 116 4XX 0.01765 0.00236 -0.00001 0.00515 0.00548 117 4YY 0.00309 -0.00353 0.00001 0.00199 -0.01006 118 4ZZ -0.01926 0.00339 -0.00001 0.00305 0.00350 119 4XY 0.00003 -0.00004 -0.00928 0.00000 -0.00002 120 4XZ 0.00490 0.00246 -0.00001 -0.00124 -0.00208 121 4YZ 0.00003 -0.00003 -0.00601 0.00000 0.00002 122 16 H 1S 0.08804 0.00330 -0.00004 0.01500 0.03175 123 2S 0.15900 0.04559 -0.00030 0.16782 0.08861 124 17 H 1S -0.09326 0.01462 -0.00005 0.01066 0.01910 125 2S -0.11518 0.11893 -0.00052 0.33505 0.02312 126 18 O 1S -0.00137 -0.00279 -0.00232 -0.00266 -0.03531 127 2S -0.00284 0.00540 0.00570 -0.01229 0.06057 128 2PX 0.14386 -0.02771 0.07253 -0.00316 0.14887 129 2PY -0.03017 0.00372 0.01213 -0.00218 0.05978 130 2PZ 0.22241 -0.09504 0.05693 0.00237 -0.07718 131 3S 0.02300 0.02555 -0.00089 0.06642 0.39671 132 3PX 0.12298 -0.02346 0.08240 0.01575 0.22188 133 3PY -0.02539 0.00551 -0.01124 -0.03117 0.11630 134 3PZ 0.18645 -0.10082 0.07946 0.00377 -0.12359 135 4XX -0.00184 0.00322 -0.01080 -0.00811 -0.01131 136 4YY -0.00393 -0.00054 -0.00070 -0.00584 -0.00623 137 4ZZ 0.00009 -0.00414 0.00842 -0.00723 -0.00874 138 4XY 0.00530 0.00102 0.00167 0.00283 0.00081 139 4XZ 0.00123 0.00172 0.00163 0.00302 -0.00097 140 4YZ 0.00383 0.00190 0.00108 -0.00212 -0.00161 141 19 O 1S -0.00140 -0.00277 0.00236 -0.00267 -0.03521 142 2S -0.00276 0.00534 -0.00578 -0.01225 0.06040 143 2PX 0.14468 -0.02843 -0.07244 -0.00318 0.14895 144 2PY 0.03029 -0.00365 0.01215 0.00217 -0.05954 145 2PZ 0.22337 -0.09565 -0.05619 0.00234 -0.07720 146 3S 0.02312 0.02563 0.00049 0.06642 0.39559 147 3PX 0.12364 -0.02422 -0.08237 0.01569 0.22203 148 3PY 0.02548 -0.00564 -0.01117 0.03117 -0.11593 149 3PZ 0.18722 -0.10161 -0.07865 0.00380 -0.12366 150 4XX -0.00185 0.00332 0.01078 -0.00810 -0.01126 151 4YY -0.00393 -0.00054 0.00071 -0.00583 -0.00622 152 4ZZ 0.00011 -0.00423 -0.00838 -0.00724 -0.00869 153 4XY -0.00533 -0.00100 0.00168 -0.00283 -0.00081 154 4XZ 0.00121 0.00171 -0.00164 0.00303 -0.00100 155 4YZ -0.00386 -0.00189 0.00110 0.00212 0.00161 156 20 C 1S 0.01223 -0.01447 -0.03997 0.03109 0.02101 157 2S -0.02002 0.03471 0.08209 -0.05400 -0.06583 158 2PX -0.18874 0.16564 0.21502 -0.05755 0.10907 159 2PY -0.06409 0.02707 0.04926 -0.08742 0.01182 160 2PZ -0.20197 0.13255 0.22151 0.06939 -0.13925 161 3S -0.08794 0.04173 0.23614 -0.47656 -0.06680 162 3PX -0.13281 0.19904 0.33290 -0.10239 0.33043 163 3PY -0.05822 0.01616 0.16171 -0.22404 -0.04324 164 3PZ -0.14438 0.16183 0.19256 0.13851 -0.28267 165 4XX -0.01180 -0.00662 0.00023 0.00380 0.01403 166 4YY 0.00094 0.00154 -0.00367 0.00042 -0.01369 167 4ZZ 0.01268 -0.00290 -0.00830 0.00126 -0.00266 168 4XY 0.00938 -0.01375 0.01067 0.00465 -0.01552 169 4XZ -0.00351 -0.01241 0.00156 0.00042 -0.01171 170 4YZ 0.01073 -0.01610 0.00984 -0.00223 0.01754 171 21 H 1S 0.01967 0.04330 -0.05334 0.01144 -0.05495 172 2S 0.04774 0.11487 -0.26546 0.58139 -0.36648 173 22 C 1S 0.01223 -0.01414 0.04012 0.03110 0.02110 174 2S -0.02005 0.03400 -0.08242 -0.05397 -0.06602 175 2PX -0.18829 0.16365 -0.21650 -0.05762 0.10927 176 2PY 0.06414 -0.02657 0.04950 0.08741 -0.01163 177 2PZ -0.20120 0.13040 -0.22243 0.06936 -0.13926 178 3S -0.08781 0.03996 -0.23673 -0.47693 -0.06745 179 3PX -0.13251 0.19619 -0.33482 -0.10230 0.33046 180 3PY 0.05806 -0.01479 0.16182 0.22385 0.04393 181 3PZ -0.14390 0.16021 -0.19369 0.13845 -0.28239 182 4XX -0.01173 -0.00663 -0.00018 0.00381 0.01404 183 4YY 0.00091 0.00157 0.00367 0.00043 -0.01368 184 4ZZ 0.01266 -0.00283 0.00832 0.00126 -0.00265 185 4XY -0.00942 0.01385 0.01054 -0.00465 0.01551 186 4XZ -0.00343 -0.01244 -0.00145 0.00043 -0.01173 187 4YZ -0.01078 0.01619 0.00971 0.00223 -0.01754 188 23 H 1S 0.01929 0.04380 0.05306 0.01142 -0.05486 189 2S 0.04706 0.11732 0.26468 0.58130 -0.36529 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 0.00148 -0.00360 0.01950 -0.03269 0.03053 2 2S 0.00523 0.00101 -0.02576 0.04545 -0.04945 3 2PX -0.08015 0.04442 -0.04853 -0.04463 0.18814 4 2PY 0.07240 0.03196 0.17742 -0.08166 -0.00100 5 2PZ -0.06632 0.00240 -0.05233 -0.02458 0.14920 6 3S -0.10519 0.08346 -0.39313 0.47502 -0.46967 7 3PX -0.04428 0.03024 -0.01506 -0.09559 0.33414 8 3PY 0.14962 0.07648 0.54805 -0.28601 0.04079 9 3PZ -0.19695 0.15084 -0.14179 -0.13684 0.15766 10 4XX -0.00648 -0.00455 -0.00045 -0.00022 0.01774 11 4YY 0.00222 0.00606 0.00275 -0.01080 -0.00432 12 4ZZ 0.00395 -0.00188 0.00126 0.00310 -0.00488 13 4XY 0.00282 -0.00203 0.00749 0.00202 -0.01152 14 4XZ 0.00318 0.00376 0.00419 -0.00012 0.00116 15 4YZ 0.00505 0.00344 0.00726 -0.00068 -0.00365 16 2 H 1S 0.01115 0.01843 0.02399 -0.03544 -0.03697 17 2S 0.20979 0.13033 0.80312 -0.62147 0.25864 18 3 C 1S -0.01612 0.03674 -0.00223 -0.01908 0.01381 19 2S 0.03341 -0.05960 0.02812 0.00438 -0.02948 20 2PX 0.06733 0.10166 0.10748 0.00495 -0.20187 21 2PY 0.00884 0.07365 0.05260 -0.06478 0.00853 22 2PZ 0.02423 -0.09857 -0.00798 0.09581 -0.10409 23 3S 0.17938 -0.69168 -0.22812 0.41444 -0.11547 24 3PX 0.10985 0.12203 0.19700 -0.04791 -0.29523 25 3PY -0.06985 0.28261 -0.08668 -0.09583 -0.05144 26 3PZ 0.08976 -0.20510 0.00609 0.18591 -0.27482 27 4XX -0.00256 0.00748 0.00316 0.00338 0.00695 28 4YY -0.00577 -0.00331 -0.01050 -0.00359 0.00218 29 4ZZ 0.00582 -0.00017 0.00776 -0.00589 -0.00591 30 4XY -0.00159 0.00188 -0.00205 -0.00300 0.00638 31 4XZ 0.00046 -0.00187 0.00051 0.00517 -0.00495 32 4YZ -0.00226 -0.00462 -0.00175 0.01210 0.00574 33 4 C 1S 0.01621 0.03673 0.00225 -0.01907 -0.01372 34 2S -0.03357 -0.05957 -0.02813 0.00431 0.02940 35 2PX -0.06703 0.10186 -0.10747 0.00497 0.20179 36 2PY 0.00873 -0.07370 0.05254 0.06483 0.00829 37 2PZ -0.02448 -0.09860 0.00783 0.09595 0.10413 38 3S -0.18078 -0.69153 0.22770 0.41477 0.11376 39 3PX -0.10941 0.12257 -0.19690 -0.04791 0.29514 40 3PY -0.07028 -0.28262 -0.08665 0.09547 -0.05239 41 3PZ -0.09033 -0.20532 -0.00642 0.18591 0.27488 42 4XX 0.00258 0.00748 -0.00316 0.00337 -0.00695 43 4YY 0.00576 -0.00333 0.01051 -0.00356 -0.00218 44 4ZZ -0.00581 -0.00015 -0.00775 -0.00591 0.00594 45 4XY -0.00161 -0.00187 -0.00205 0.00300 0.00637 46 4XZ -0.00045 -0.00187 -0.00051 0.00518 0.00491 47 4YZ -0.00223 0.00462 -0.00171 -0.01210 0.00572 48 5 C 1S -0.00149 -0.00359 -0.01942 -0.03275 -0.03062 49 2S -0.00523 0.00103 0.02566 0.04554 0.04962 50 2PX 0.08022 0.04430 0.04860 -0.04473 -0.18819 51 2PY 0.07219 -0.03219 0.17722 0.08199 -0.00088 52 2PZ 0.06623 0.00228 0.05242 -0.02459 -0.14918 53 3S 0.10518 0.08286 0.39207 0.47610 0.47111 54 3PX 0.04422 0.03009 0.01538 -0.09584 -0.33463 55 3PY 0.14907 -0.07687 0.54736 0.28717 0.04126 56 3PZ 0.19697 0.15046 0.14226 -0.13664 -0.15759 57 4XX 0.00647 -0.00456 0.00045 -0.00023 -0.01773 58 4YY -0.00221 0.00607 -0.00273 -0.01080 0.00435 59 4ZZ -0.00395 -0.00187 -0.00126 0.00310 0.00484 60 4XY 0.00282 0.00203 0.00750 -0.00203 -0.01154 61 4XZ -0.00317 0.00377 -0.00419 -0.00013 -0.00115 62 4YZ 0.00503 -0.00345 0.00726 0.00069 -0.00367 63 6 H 1S -0.01110 0.01846 -0.02392 -0.03546 0.03705 64 2S -0.20917 0.13102 -0.80187 -0.62323 -0.25949 65 7 C 1S 0.02918 -0.01235 0.01927 0.00457 0.04706 66 2S -0.02900 -0.00141 -0.00083 0.00187 -0.04160 67 2PX -0.00055 0.05182 -0.01863 0.00727 -0.01676 68 2PY 0.04780 -0.03264 0.06459 0.01582 -0.03762 69 2PZ 0.04347 -0.09435 0.05328 0.03694 0.10359 70 3S -0.51454 0.33880 -0.53730 -0.16052 -0.85664 71 3PX -0.06227 0.08212 -0.01425 0.01683 -0.07055 72 3PY 0.05646 -0.11570 -0.00367 0.11384 -0.26741 73 3PZ 0.11910 -0.24235 0.10684 0.13008 0.33112 74 4XX 0.01048 -0.00092 0.00648 0.00238 -0.00924 75 4YY -0.00013 -0.00333 -0.00411 0.00025 0.01042 76 4ZZ -0.00395 -0.00043 0.00086 -0.00204 0.00917 77 4XY -0.00024 -0.00034 -0.00055 0.00614 -0.00033 78 4XZ 0.00292 -0.00663 -0.00062 0.00326 -0.00025 79 4YZ 0.00076 -0.00270 0.00179 -0.00232 -0.00640 80 8 H 1S -0.01968 -0.01369 0.00120 -0.00359 0.02970 81 2S 0.28595 -0.42274 0.31903 0.19926 0.61231 82 9 H 1S 0.04182 -0.00870 0.01946 0.00231 -0.03892 83 2S 0.27793 -0.13749 0.20516 -0.00730 0.03357 84 10 C 1S -0.02926 -0.01229 -0.01928 0.00450 -0.04705 85 2S 0.02906 -0.00148 0.00083 0.00191 0.04152 86 2PX 0.00081 0.05177 0.01838 0.00737 0.01772 87 2PY 0.04795 0.03252 0.06464 -0.01574 -0.03752 88 2PZ -0.04369 -0.09431 -0.05356 0.03681 -0.10261 89 3S 0.51596 0.33783 0.53750 -0.15888 0.85683 90 3PX 0.06289 0.08169 0.01361 0.01714 0.07273 91 3PY 0.05699 0.11559 -0.00345 -0.11413 -0.26746 92 3PZ -0.11958 -0.24214 -0.10758 0.12972 -0.32882 93 4XX -0.01050 -0.00090 -0.00648 0.00237 0.00924 94 4YY 0.00012 -0.00333 0.00411 0.00025 -0.01043 95 4ZZ 0.00395 -0.00043 -0.00086 -0.00205 -0.00915 96 4XY -0.00025 0.00034 -0.00053 -0.00614 -0.00037 97 4XZ -0.00294 -0.00663 0.00063 0.00325 0.00022 98 4YZ 0.00075 0.00269 0.00180 0.00231 -0.00644 99 11 H 1S 0.01968 -0.01372 -0.00124 -0.00360 -0.02950 100 2S -0.28703 -0.42211 -0.32012 0.19837 -0.60850 101 12 H 1S -0.04191 -0.00862 -0.01939 0.00230 0.03867 102 2S -0.27915 -0.13678 -0.20409 -0.00790 -0.03810 103 13 H 1S 0.00351 0.01066 0.00168 -0.05627 0.01026 104 2S -0.10894 0.78402 0.20094 -0.53876 0.12454 105 14 H 1S -0.00343 0.01068 -0.00159 -0.05629 -0.01019 106 2S 0.11084 0.78439 -0.20026 -0.53886 -0.12337 107 15 C 1S 0.00004 0.06116 -0.00006 0.08782 -0.00005 108 2S -0.00006 -0.08461 0.00011 -0.15531 0.00012 109 2PX 0.00011 0.11770 -0.00007 0.24997 -0.00029 110 2PY 0.35024 -0.00038 -0.27908 -0.00012 0.02834 111 2PZ -0.00024 -0.20051 0.00006 -0.00574 -0.00009 112 3S -0.00075 -1.04901 0.00093 -1.29783 0.00072 113 3PX 0.00026 0.28553 -0.00017 0.64971 -0.00076 114 3PY 0.83198 -0.00090 -0.61841 -0.00027 0.00752 115 3PZ -0.00062 -0.52530 0.00014 -0.02557 -0.00025 116 4XX 0.00001 0.00595 -0.00001 0.00980 0.00000 117 4YY 0.00000 -0.00074 0.00000 -0.00007 -0.00002 118 4ZZ 0.00000 0.00885 -0.00001 0.00869 0.00000 119 4XY -0.02334 0.00003 0.01176 0.00001 0.00272 120 4XZ 0.00001 0.00706 0.00000 0.00658 -0.00001 121 4YZ 0.01650 -0.00002 -0.01110 0.00000 0.00884 122 16 H 1S 0.00002 0.04422 -0.00004 0.06468 -0.00001 123 2S 0.00050 0.61482 -0.00074 1.44849 -0.00134 124 17 H 1S 0.00002 0.04785 -0.00005 0.05234 0.00003 125 2S 0.00093 1.08696 -0.00054 0.50258 0.00023 126 18 O 1S -0.06461 0.00066 0.04408 -0.00369 -0.00148 127 2S 0.10593 -0.00372 -0.05087 -0.01057 -0.00156 128 2PX -0.02697 0.03815 0.08535 -0.02027 -0.05900 129 2PY 0.11839 0.00662 -0.04328 -0.00948 0.01543 130 2PZ 0.06129 0.01067 -0.06017 -0.00693 -0.07941 131 3S 0.67833 -0.02073 -0.59368 0.06499 0.01959 132 3PX -0.08067 0.01256 0.08340 -0.06222 -0.06480 133 3PY 0.19567 -0.00171 -0.16039 -0.02388 0.00285 134 3PZ 0.09357 0.05951 -0.08925 -0.02057 -0.10317 135 4XX -0.03113 -0.00430 0.01704 -0.00915 0.00572 136 4YY -0.00537 -0.00136 0.01319 -0.00744 -0.00239 137 4ZZ -0.02317 -0.00056 0.02016 -0.00534 -0.00954 138 4XY -0.00153 -0.00284 -0.00349 0.00568 -0.00112 139 4XZ 0.01007 0.00779 -0.00479 0.01006 0.00479 140 4YZ 0.00260 -0.00067 0.00059 0.00049 -0.00113 141 19 O 1S 0.06469 0.00052 -0.04404 -0.00374 0.00130 142 2S -0.10607 -0.00351 0.05083 -0.01052 0.00183 143 2PX 0.02678 0.03804 -0.08539 -0.02033 0.05963 144 2PY 0.11854 -0.00686 -0.04326 0.00944 0.01512 145 2PZ -0.06115 0.01078 0.06027 -0.00678 0.07904 146 3S -0.67933 -0.01925 0.59316 0.06567 -0.01737 147 3PX 0.08026 0.01233 -0.08346 -0.06224 0.06606 148 3PY 0.19601 0.00129 -0.16032 0.02368 0.00217 149 3PZ -0.09327 0.05967 0.08938 -0.02035 0.10259 150 4XX 0.03115 -0.00437 -0.01703 -0.00917 -0.00575 151 4YY 0.00538 -0.00137 -0.01317 -0.00746 0.00235 152 4ZZ 0.02320 -0.00061 -0.02014 -0.00536 0.00948 153 4XY -0.00151 0.00284 -0.00348 -0.00568 -0.00112 154 4XZ -0.01005 0.00782 0.00478 0.01006 -0.00481 155 4YZ 0.00259 0.00067 0.00059 -0.00049 -0.00112 156 20 C 1S -0.05966 -0.01136 -0.04211 0.02095 0.01259 157 2S 0.12838 0.00031 0.05990 -0.05255 -0.02381 158 2PX -0.05218 0.07404 0.15011 -0.00315 -0.18611 159 2PY 0.11654 0.05183 -0.01510 -0.04361 -0.02110 160 2PZ 0.03867 -0.07503 -0.07335 0.03068 -0.21322 161 3S 0.46474 0.32822 0.66938 -0.28814 -0.07969 162 3PX 0.02588 0.09409 0.40792 -0.06368 -0.25574 163 3PY 0.38603 0.17899 -0.06659 -0.14759 0.11417 164 3PZ -0.17007 -0.14814 -0.35574 0.05582 -0.41734 165 4XX -0.01064 0.00213 -0.00751 0.00120 0.00293 166 4YY 0.00109 -0.00313 -0.01281 -0.00335 -0.00097 167 4ZZ -0.00366 0.00080 0.00282 0.00442 0.00449 168 4XY -0.00507 -0.00654 0.00794 0.00421 -0.00668 169 4XZ 0.00752 -0.00232 -0.00182 -0.00048 0.00674 170 4YZ -0.00083 0.00420 -0.00697 -0.00182 -0.00653 171 21 H 1S -0.05136 -0.01487 0.01758 0.01407 -0.00574 172 2S -0.70611 -0.44478 -0.60551 0.33528 -0.28308 173 22 C 1S 0.05961 -0.01147 0.04207 0.02101 -0.01256 174 2S -0.12831 0.00054 -0.05984 -0.05262 0.02383 175 2PX 0.05209 0.07385 -0.15021 -0.00317 0.18696 176 2PY 0.11643 -0.05205 -0.01524 0.04358 -0.02114 177 2PZ -0.03861 -0.07501 0.07336 0.03097 0.21269 178 3S -0.46383 0.32912 -0.66865 -0.28931 0.07920 179 3PX -0.02635 0.09392 -0.40799 -0.06401 0.25768 180 3PY 0.38547 -0.17972 -0.06712 0.14764 0.11453 181 3PZ 0.17025 -0.14872 0.35584 0.05684 0.41602 182 4XX 0.01063 0.00211 0.00751 0.00121 -0.00292 183 4YY -0.00108 -0.00313 0.01282 -0.00333 0.00094 184 4ZZ 0.00366 0.00079 -0.00283 0.00441 -0.00449 185 4XY -0.00508 0.00655 0.00794 -0.00421 -0.00661 186 4XZ -0.00749 -0.00230 0.00183 -0.00048 -0.00679 187 4YZ -0.00081 -0.00420 -0.00696 0.00180 -0.00661 188 23 H 1S 0.05135 -0.01496 -0.01759 0.01405 0.00546 189 2S 0.70561 -0.44618 0.60485 0.33659 0.28158 51 52 53 54 55 V V V V V Eigenvalues -- 0.14559 0.16578 0.17116 0.17747 0.18604 1 1 C 1S -0.04525 -0.05847 -0.02844 -0.01728 0.03754 2 2S 0.06993 0.06892 0.02202 0.00510 -0.03995 3 2PX -0.03382 0.07522 -0.02994 0.03620 -0.09661 4 2PY -0.03732 -0.07853 -0.14587 -0.00963 -0.02404 5 2PZ -0.03522 -0.00054 -0.06730 -0.00607 0.03765 6 3S 0.66064 1.02703 0.65292 0.37407 -0.68256 7 3PX -0.13914 0.22445 0.02149 0.08356 -0.33938 8 3PY -0.22554 -0.29929 -0.38232 0.04156 -0.17063 9 3PZ -0.09698 -0.05435 -0.30911 0.04682 0.11931 10 4XX -0.00079 -0.00300 -0.00107 0.00553 0.00511 11 4YY 0.00120 -0.00443 -0.00834 -0.00335 -0.00750 12 4ZZ -0.00888 -0.00401 0.00301 -0.00636 0.00998 13 4XY 0.00620 -0.00344 -0.00652 0.00456 0.00420 14 4XZ 0.00174 0.00347 -0.00369 0.00433 -0.00187 15 4YZ 0.00437 -0.00151 0.00846 -0.00226 -0.00145 16 2 H 1S 0.00266 -0.03425 -0.05451 -0.01235 -0.01794 17 2S -0.53278 -0.75136 -0.85750 -0.09845 0.03815 18 3 C 1S 0.01305 0.01660 -0.05175 0.00924 -0.02707 19 2S -0.01251 -0.02702 0.07406 -0.05194 0.02323 20 2PX -0.01367 -0.01545 -0.03874 -0.01961 0.03706 21 2PY 0.02646 0.03859 -0.06027 0.00276 -0.05874 22 2PZ 0.01415 -0.00078 0.09050 0.05606 0.04586 23 3S -0.23105 -0.28166 0.98635 -0.06096 0.43127 24 3PX 0.00375 -0.03139 -0.16745 -0.07051 0.01240 25 3PY 0.15345 0.18979 -0.02729 0.02995 -0.12453 26 3PZ 0.01386 -0.01053 0.38686 0.12299 0.06395 27 4XX -0.00027 0.00269 -0.00222 0.00544 0.00182 28 4YY -0.00132 -0.00181 -0.00012 -0.00691 0.00043 29 4ZZ 0.00417 -0.00060 -0.00304 -0.00484 -0.01049 30 4XY 0.00193 -0.00874 0.00117 -0.00307 0.00414 31 4XZ -0.00621 -0.00217 0.00125 0.00144 0.00566 32 4YZ 0.00478 0.00658 -0.00154 0.00384 0.01009 33 4 C 1S 0.01314 0.01672 0.05168 0.00916 -0.02695 34 2S -0.01271 -0.02718 -0.07402 -0.05183 0.02299 35 2PX -0.01477 -0.01519 0.03873 -0.01963 0.03710 36 2PY -0.02645 -0.03873 -0.06007 -0.00275 0.05869 37 2PZ 0.01365 -0.00089 -0.09036 0.05616 0.04573 38 3S -0.23174 -0.28373 -0.98494 -0.05979 0.43051 39 3PX 0.00216 -0.03064 0.16753 -0.07076 0.01312 40 3PY -0.15315 -0.19016 -0.02643 -0.02993 0.12365 41 3PZ 0.01244 -0.01126 -0.38658 0.12346 0.06253 42 4XX -0.00024 0.00269 0.00222 0.00544 0.00181 43 4YY -0.00129 -0.00180 0.00012 -0.00692 0.00047 44 4ZZ 0.00412 -0.00059 0.00303 -0.00484 -0.01049 45 4XY -0.00196 0.00875 0.00115 0.00307 -0.00414 46 4XZ -0.00623 -0.00216 -0.00124 0.00145 0.00566 47 4YZ -0.00481 -0.00657 -0.00154 -0.00384 -0.01010 48 5 C 1S -0.04510 -0.05847 0.02860 -0.01730 0.03743 49 2S 0.06970 0.06898 -0.02222 0.00507 -0.03974 50 2PX -0.03283 0.07507 0.02963 0.03613 -0.09662 51 2PY 0.03759 0.07823 -0.14609 0.00969 0.02424 52 2PZ -0.03438 -0.00051 0.06722 -0.00617 0.03767 53 3S 0.65881 1.02643 -0.65572 0.37487 -0.68164 54 3PX -0.13730 0.22374 -0.02235 0.08375 -0.33941 55 3PY 0.22600 0.29873 -0.38307 -0.04163 0.17209 56 3PZ -0.09590 -0.05372 0.30899 0.04634 0.11920 57 4XX -0.00069 -0.00302 0.00109 0.00552 0.00510 58 4YY 0.00118 -0.00441 0.00834 -0.00336 -0.00751 59 4ZZ -0.00891 -0.00402 -0.00300 -0.00635 0.00997 60 4XY -0.00613 0.00341 -0.00654 -0.00455 -0.00420 61 4XZ 0.00174 0.00347 0.00368 0.00433 -0.00186 62 4YZ -0.00433 0.00153 0.00846 0.00225 0.00145 63 6 H 1S 0.00243 -0.03408 0.05457 -0.01237 -0.01804 64 2S -0.53250 -0.75014 0.85929 -0.09880 0.03608 65 7 C 1S 0.01697 0.03910 0.06425 0.03496 -0.03907 66 2S -0.02999 -0.02794 -0.07235 -0.03367 0.03703 67 2PX 0.15784 -0.05575 -0.01611 -0.05497 -0.03736 68 2PY -0.00015 0.07075 -0.09863 0.04460 -0.04706 69 2PZ 0.16131 -0.07808 0.02060 0.05221 0.03192 70 3S -0.21048 -0.75643 -1.06770 -0.65732 0.71015 71 3PX 0.37793 -0.04641 -0.01437 -0.00039 -0.24724 72 3PY 0.13146 0.31115 -0.25797 0.20859 -0.22663 73 3PZ 0.41154 -0.23322 0.12328 0.12126 0.22572 74 4XX 0.00223 0.00160 -0.00063 -0.00511 -0.00200 75 4YY -0.00561 0.00178 0.01863 -0.00106 0.00098 76 4ZZ 0.00606 0.00608 -0.00707 0.01326 -0.00684 77 4XY 0.00890 0.00608 0.00269 0.00093 -0.00490 78 4XZ -0.00389 -0.00510 0.00337 -0.00543 0.01151 79 4YZ 0.00482 -0.01146 -0.00137 0.00219 0.00464 80 8 H 1S 0.03942 -0.01065 -0.01412 0.05411 -0.00013 81 2S 0.75506 0.04448 0.34170 0.55033 -0.13886 82 9 H 1S -0.03807 -0.00364 0.00964 -0.02974 0.02811 83 2S -0.61792 0.52363 0.28223 0.24356 -0.11887 84 10 C 1S 0.01720 0.03886 -0.06433 0.03501 -0.03895 85 2S -0.03020 -0.02772 0.07240 -0.03373 0.03685 86 2PX 0.15785 -0.05566 0.01608 -0.05498 -0.03731 87 2PY 0.00038 -0.07106 -0.09846 -0.04457 0.04713 88 2PZ 0.16170 -0.07824 -0.02030 0.05209 0.03204 89 3S -0.21450 -0.75200 1.06912 -0.65850 0.70867 90 3PX 0.37796 -0.04634 0.01419 -0.00039 -0.24714 91 3PY -0.13017 -0.31237 -0.25730 -0.20843 0.22659 92 3PZ 0.41274 -0.23380 -0.12222 0.12064 0.22641 93 4XX 0.00218 0.00161 0.00061 -0.00512 -0.00199 94 4YY -0.00555 0.00171 -0.01863 -0.00105 0.00101 95 4ZZ 0.00611 0.00609 0.00708 0.01326 -0.00685 96 4XY -0.00889 -0.00607 0.00270 -0.00093 0.00490 97 4XZ -0.00389 -0.00511 -0.00335 -0.00541 0.01150 98 4YZ -0.00479 0.01145 -0.00142 -0.00220 -0.00463 99 11 H 1S 0.03959 -0.01063 0.01425 0.05407 -0.00011 100 2S 0.75788 0.04290 -0.34089 0.55004 -0.13776 101 12 H 1S -0.03830 -0.00364 -0.00965 -0.02970 0.02814 102 2S -0.61795 0.52256 -0.28323 0.24428 -0.11841 103 13 H 1S 0.01339 -0.01266 -0.02311 -0.01695 -0.06913 104 2S 0.14497 0.20720 -0.87503 -0.11429 -0.43098 105 14 H 1S 0.01344 -0.01259 0.02309 -0.01698 -0.06907 106 2S 0.14547 0.20921 0.87366 -0.11534 -0.42871 107 15 C 1S 0.00331 0.04577 -0.00007 -0.09953 -0.01795 108 2S 0.00357 -0.08266 0.00011 0.16288 0.02222 109 2PX -0.12759 -0.25896 0.00029 0.20260 -0.14247 110 2PY -0.00016 -0.00015 -0.14255 0.00007 -0.00005 111 2PZ -0.01905 -0.09238 0.00005 -0.17923 -0.37195 112 3S -0.00197 -0.50698 0.00083 1.09639 0.18492 113 3PX -0.33579 -0.73028 0.00090 0.62668 -0.39894 114 3PY -0.00017 -0.00040 -0.31288 0.00011 0.00002 115 3PZ -0.07150 -0.20977 0.00002 -0.55751 -1.04610 116 4XX -0.00235 -0.00812 0.00000 -0.00408 -0.00232 117 4YY -0.00325 0.01760 -0.00002 -0.01307 -0.01216 118 4ZZ 0.00158 -0.00658 0.00001 0.00481 0.01538 119 4XY -0.00001 0.00001 0.00825 0.00000 0.00000 120 4XZ -0.00581 -0.00771 0.00002 0.02568 0.00740 121 4YZ -0.00003 -0.00001 -0.00885 0.00001 0.00000 122 16 H 1S -0.00341 -0.05623 0.00004 0.01121 -0.01468 123 2S -0.41137 -0.74424 0.00062 -0.11630 -1.05461 124 17 H 1S 0.01299 -0.01573 0.00002 0.01774 0.08547 125 2S 0.20450 0.72187 -0.00070 -0.08679 1.35031 126 18 O 1S -0.03812 0.00160 0.01862 0.06947 0.00893 127 2S 0.05734 -0.01160 -0.01214 -0.09100 -0.02120 128 2PX 0.10435 -0.10891 0.05691 0.00157 0.09358 129 2PY 0.07617 0.04640 -0.04488 -0.22155 -0.06583 130 2PZ -0.03851 0.13123 -0.02923 0.00772 0.00004 131 3S 0.48338 0.02076 -0.28724 -0.92432 -0.09941 132 3PX 0.21326 -0.16694 0.05295 -0.02607 0.20376 133 3PY 0.17386 0.11633 -0.09551 -0.42284 -0.14215 134 3PZ -0.06301 0.22469 -0.06205 0.02181 0.02654 135 4XX -0.00816 0.00388 0.01304 0.02584 0.00139 136 4YY -0.00988 -0.00425 0.00656 0.01811 0.00156 137 4ZZ -0.01320 -0.00247 0.01268 0.03066 -0.00316 138 4XY -0.00024 0.00279 -0.00090 -0.01121 -0.00682 139 4XZ -0.00502 -0.00641 -0.00318 0.00716 0.00852 140 4YZ -0.00384 -0.00462 0.00294 0.00497 -0.00580 141 19 O 1S -0.03814 0.00156 -0.01857 0.06948 0.00893 142 2S 0.05733 -0.01159 0.01210 -0.09101 -0.02116 143 2PX 0.10396 -0.10894 -0.05677 0.00156 0.09362 144 2PY -0.07619 -0.04654 -0.04468 0.22157 0.06590 145 2PZ -0.03888 0.13135 0.02904 0.00765 0.00003 146 3S 0.48374 0.02129 0.28648 -0.92446 -0.09957 147 3PX 0.21286 -0.16693 -0.05273 -0.02619 0.20381 148 3PY -0.17387 -0.11655 -0.09507 0.42286 0.14233 149 3PZ -0.06351 0.22490 0.06174 0.02167 0.02651 150 4XX -0.00813 0.00385 -0.01302 0.02584 0.00139 151 4YY -0.00990 -0.00425 -0.00654 0.01812 0.00156 152 4ZZ -0.01326 -0.00249 -0.01265 0.03067 -0.00315 153 4XY 0.00024 -0.00278 -0.00088 0.01122 0.00681 154 4XZ -0.00500 -0.00641 0.00320 0.00716 0.00852 155 4YZ 0.00384 0.00462 0.00293 -0.00497 0.00581 156 20 C 1S 0.01072 -0.01988 -0.02835 -0.03999 0.02163 157 2S -0.00659 0.04548 0.04857 0.05363 -0.04674 158 2PX 0.10337 -0.11940 0.07363 -0.04091 0.02483 159 2PY 0.01148 0.04753 -0.00580 0.08494 -0.07706 160 2PZ -0.11760 0.10397 -0.05521 -0.02590 0.01241 161 3S -0.11206 0.11581 0.30332 0.76901 -0.31485 162 3PX 0.29081 -0.22755 0.24050 -0.10641 0.04032 163 3PY -0.07311 0.00868 0.17637 0.40380 -0.13419 164 3PZ -0.30103 0.20422 -0.23389 -0.09193 0.01477 165 4XX 0.00515 -0.00509 -0.00198 -0.00809 0.00137 166 4YY -0.00738 0.00156 -0.01034 0.00821 0.00170 167 4ZZ 0.00022 -0.00045 0.00075 -0.00129 -0.00029 168 4XY -0.00582 0.01665 0.00394 0.00031 -0.00090 169 4XZ -0.00600 0.00650 -0.00024 0.01394 -0.00121 170 4YZ 0.01846 -0.01320 -0.00492 0.00332 0.00891 171 21 H 1S -0.04902 0.05134 -0.00378 -0.05489 -0.01603 172 2S -0.37256 0.20873 -0.47942 -0.74059 0.29728 173 22 C 1S 0.01089 -0.01987 0.02833 -0.04003 0.02163 174 2S -0.00688 0.04546 -0.04857 0.05367 -0.04667 175 2PX 0.10217 -0.11931 -0.07345 -0.04089 0.02492 176 2PY -0.01132 -0.04759 -0.00586 -0.08503 0.07702 177 2PZ -0.11876 0.10429 0.05498 -0.02601 0.01248 178 3S -0.11400 0.11590 -0.30259 0.76967 -0.31555 179 3PX 0.28871 -0.22758 -0.24017 -0.10631 0.04054 180 3PY 0.07253 -0.00813 0.17583 -0.40383 0.13347 181 3PZ -0.30304 0.20520 0.23339 -0.09246 0.01476 182 4XX 0.00517 -0.00508 0.00198 -0.00810 0.00137 183 4YY -0.00737 0.00156 0.01034 0.00821 0.00170 184 4ZZ 0.00024 -0.00046 -0.00075 -0.00129 -0.00029 185 4XY 0.00587 -0.01665 0.00396 -0.00031 0.00090 186 4XZ -0.00597 0.00649 0.00024 0.01394 -0.00121 187 4YZ -0.01843 0.01319 -0.00496 -0.00330 -0.00891 188 23 H 1S -0.04903 0.05133 0.00360 -0.05488 -0.01604 189 2S -0.37290 0.20970 0.47794 -0.74123 0.29705 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 -0.03141 0.05063 -0.05007 0.02351 0.03317 2 2S 0.05340 -0.10490 0.06705 -0.02940 -0.03693 3 2PX -0.02331 0.02611 0.06344 -0.00965 -0.16152 4 2PY 0.02494 0.10980 -0.03945 -0.04525 -0.20676 5 2PZ -0.04455 -0.02316 -0.03731 0.06018 0.09825 6 3S 0.26350 -0.43389 0.83502 -0.55857 -0.61226 7 3PX 0.09832 0.32153 0.06213 0.01903 -0.70559 8 3PY -0.14351 0.81614 -0.15329 -0.18444 -1.01505 9 3PZ 0.01853 0.05999 -0.08966 0.23937 0.48247 10 4XX -0.00812 0.00180 -0.00989 0.00012 0.00496 11 4YY 0.00370 -0.00089 0.00072 -0.01207 0.00173 12 4ZZ -0.00298 0.00890 -0.00054 0.01492 -0.00234 13 4XY -0.00487 -0.00629 -0.00613 -0.00757 0.00513 14 4XZ 0.00289 -0.00991 -0.00112 -0.00509 0.00095 15 4YZ -0.00386 0.00694 0.00606 -0.00648 -0.00235 16 2 H 1S -0.01766 0.02931 -0.01697 -0.06543 -0.00953 17 2S -0.23846 1.09101 -0.51778 -0.09008 -0.92513 18 3 C 1S 0.03356 -0.07088 0.01943 0.02449 0.01695 19 2S -0.07484 0.13384 -0.00787 -0.02821 -0.03072 20 2PX 0.01849 -0.06357 0.03721 0.00580 0.03409 21 2PY 0.04169 -0.02065 0.04214 -0.07379 0.11633 22 2PZ -0.06600 0.04119 -0.05689 -0.07822 -0.10034 23 3S -0.35092 0.57306 -0.43390 -0.54697 -0.52716 24 3PX 0.18156 -0.46522 0.05195 0.14831 0.31902 25 3PY 0.24643 -0.34584 0.20293 -0.30062 0.41010 26 3PZ -0.38914 0.56900 -0.08035 -0.33351 -0.42256 27 4XX -0.00324 -0.00007 0.00028 -0.00183 -0.00027 28 4YY 0.00175 -0.01706 0.00035 0.01374 0.00981 29 4ZZ 0.00320 -0.00277 0.00444 -0.00735 -0.01120 30 4XY -0.00129 0.00465 -0.00362 -0.00078 0.00444 31 4XZ 0.00115 0.00200 -0.00175 0.00600 0.01032 32 4YZ 0.00246 -0.00580 -0.00417 0.00520 0.00696 33 4 C 1S -0.03361 0.07098 0.01916 -0.02435 0.01717 34 2S 0.07485 -0.13390 -0.00737 0.02787 -0.03096 35 2PX -0.01849 0.06367 0.03695 -0.00555 0.03421 36 2PY 0.04173 -0.02088 -0.04211 -0.07479 -0.11563 37 2PZ 0.06600 -0.04146 -0.05672 0.07736 -0.10109 38 3S 0.35172 -0.57516 -0.43180 0.54265 -0.53232 39 3PX -0.18144 0.46558 0.05005 -0.14558 0.32041 40 3PY 0.24649 -0.34650 -0.20155 -0.30415 -0.40732 41 3PZ 0.38904 -0.56949 -0.07812 0.32979 -0.42545 42 4XX 0.00324 0.00007 0.00029 0.00183 -0.00029 43 4YY -0.00175 0.01706 0.00027 -0.01367 0.00994 44 4ZZ -0.00322 0.00280 0.00444 0.00724 -0.01127 45 4XY -0.00130 0.00467 0.00360 -0.00082 -0.00443 46 4XZ -0.00114 -0.00201 -0.00175 -0.00590 0.01038 47 4YZ 0.00245 -0.00576 0.00420 0.00513 -0.00700 48 5 C 1S 0.03151 -0.05083 -0.04985 -0.02317 0.03335 49 2S -0.05350 0.10521 0.06665 0.02903 -0.03718 50 2PX 0.02307 -0.02578 0.06360 0.00821 -0.16158 51 2PY 0.02492 0.10982 0.03893 -0.04353 0.20709 52 2PZ 0.04460 0.02299 -0.03731 -0.05941 0.09879 53 3S -0.26556 0.43704 0.83276 0.55240 -0.61653 54 3PX -0.09914 -0.32082 0.06328 -0.02524 -0.70518 55 3PY -0.14312 0.81636 0.14982 -0.17583 1.01631 56 3PZ -0.01832 -0.05992 -0.08934 -0.23516 0.48504 57 4XX 0.00813 -0.00184 -0.00987 -0.00006 0.00495 58 4YY -0.00370 0.00090 0.00073 0.01208 0.00162 59 4ZZ 0.00300 -0.00890 -0.00052 -0.01495 -0.00221 60 4XY -0.00488 -0.00627 0.00614 -0.00761 -0.00506 61 4XZ -0.00291 0.00991 -0.00115 0.00510 0.00090 62 4YZ -0.00386 0.00692 -0.00608 -0.00644 0.00240 63 6 H 1S 0.01766 -0.02933 -0.01676 0.06534 -0.01008 64 2S 0.23890 -1.09249 -0.51283 0.08268 -0.92591 65 7 C 1S 0.08777 0.01910 0.00820 -0.02440 -0.04391 66 2S -0.08620 0.03217 -0.01120 0.01285 0.02664 67 2PX -0.14733 -0.10538 0.07233 -0.15387 -0.09196 68 2PY 0.04489 -0.05452 0.00302 -0.10788 -0.03870 69 2PZ -0.04641 -0.06593 -0.08684 -0.20650 0.05422 70 3S -1.47157 -0.84500 -0.08544 0.49511 0.99964 71 3PX -0.50046 -0.15904 0.16565 -0.77024 -0.67857 72 3PY -0.03291 -0.55627 0.09383 -0.31745 -0.23477 73 3PZ -0.21323 -0.44697 -0.29565 -0.72029 0.54153 74 4XX 0.00863 -0.00151 0.00973 -0.00652 -0.01383 75 4YY 0.00893 0.00363 -0.00163 0.00531 0.00173 76 4ZZ 0.00589 -0.00083 -0.00678 -0.00583 0.00496 77 4XY 0.00328 0.00144 0.01022 0.00499 -0.00907 78 4XZ -0.00408 0.00331 -0.00429 0.00510 0.02194 79 4YZ 0.00134 0.00429 -0.01344 0.00433 0.00904 80 8 H 1S 0.01619 -0.02386 -0.06127 -0.05115 0.06298 81 2S 0.34064 -0.39817 -0.36406 -1.25779 0.10227 82 9 H 1S 0.02804 -0.00749 0.01031 0.01906 0.04067 83 2S 1.18379 0.40835 -0.00529 0.73558 0.08746 84 10 C 1S -0.08783 -0.01903 0.00817 0.02403 -0.04408 85 2S 0.08625 -0.03228 -0.01097 -0.01265 0.02669 86 2PX 0.14724 0.10574 0.07215 0.15315 -0.09324 87 2PY 0.04495 -0.05458 -0.00295 -0.10756 0.03968 88 2PZ 0.04651 0.06552 -0.08689 0.20692 0.05242 89 3S 1.47287 0.84418 -0.08686 -0.48656 1.00323 90 3PX 0.49989 0.16004 0.16586 0.76447 -0.68475 91 3PY -0.03253 -0.55685 -0.09231 -0.31558 0.23778 92 3PZ 0.21378 0.44557 -0.29652 0.72493 0.53557 93 4XX -0.00863 0.00155 0.00971 0.00639 -0.01387 94 4YY -0.00893 -0.00364 -0.00165 -0.00531 0.00179 95 4ZZ -0.00589 0.00082 -0.00677 0.00590 0.00488 96 4XY 0.00329 0.00140 -0.01022 0.00506 0.00903 97 4XZ 0.00411 -0.00333 -0.00429 -0.00490 0.02199 98 4YZ 0.00132 0.00434 0.01343 0.00425 -0.00908 99 11 H 1S -0.01613 0.02365 -0.06128 0.05177 0.06249 100 2S -0.34045 0.39698 -0.36487 1.25916 0.09129 101 12 H 1S -0.02799 0.00751 0.01021 -0.01874 0.04087 102 2S -1.18397 -0.40838 -0.00563 -0.73480 0.09404 103 13 H 1S 0.02111 -0.03304 0.02723 -0.02519 -0.02392 104 2S 0.72815 -1.10004 0.44926 0.31875 0.86013 105 14 H 1S -0.02123 0.03325 0.02714 0.02496 -0.02414 106 2S -0.72857 1.10227 0.44502 -0.31155 0.86302 107 15 C 1S 0.00003 -0.00020 -0.09245 -0.00004 -0.01458 108 2S -0.00006 0.00037 0.16661 0.00003 0.02135 109 2PX -0.00007 0.00032 0.09375 0.00012 0.03321 110 2PY 0.01931 0.01877 -0.00008 -0.03367 0.00016 111 2PZ -0.00017 0.00018 -0.04564 0.00044 0.10009 112 3S -0.00048 0.00267 1.24090 0.00051 0.19829 113 3PX -0.00026 0.00112 0.37425 0.00062 0.16015 114 3PY -0.10653 0.14108 -0.00057 -0.01069 0.00020 115 3PZ -0.00050 0.00038 -0.19020 0.00100 0.23571 116 4XX -0.00001 0.00003 0.01385 -0.00002 -0.00173 117 4YY 0.00000 -0.00004 -0.02296 0.00002 0.00291 118 4ZZ 0.00001 0.00000 0.00630 -0.00003 -0.00559 119 4XY -0.00137 0.00060 0.00001 -0.00014 0.00000 120 4XZ 0.00000 0.00002 0.01222 -0.00001 -0.00113 121 4YZ -0.00518 -0.00182 0.00000 0.00365 -0.00001 122 16 H 1S -0.00002 0.00011 0.04982 -0.00005 -0.00447 123 2S -0.00029 0.00018 -0.26548 0.00082 0.17486 124 17 H 1S 0.00006 -0.00006 0.00788 -0.00018 -0.04051 125 2S 0.00097 -0.00219 -0.49360 -0.00169 -0.43998 126 18 O 1S -0.00019 -0.00065 0.00818 0.00089 0.00927 127 2S 0.00339 -0.00882 -0.00031 0.01612 -0.02810 128 2PX 0.02410 -0.02791 0.15037 0.02025 -0.05785 129 2PY -0.03250 -0.00603 -0.14779 0.03153 -0.00757 130 2PZ 0.02515 0.03206 -0.11263 -0.04659 -0.01701 131 3S -0.00628 0.05766 -0.14929 -0.09398 -0.05992 132 3PX 0.05573 -0.05044 0.28487 -0.03029 -0.07337 133 3PY -0.04020 0.04222 -0.28980 0.00700 -0.01672 134 3PZ 0.02818 0.06477 -0.22988 -0.05030 -0.02627 135 4XX -0.00247 -0.00367 0.00274 0.00230 0.00255 136 4YY -0.00298 -0.00133 0.00827 0.00875 -0.00358 137 4ZZ 0.00796 -0.00101 0.00479 -0.00039 -0.00020 138 4XY 0.00518 0.00068 0.00007 -0.00496 0.00118 139 4XZ -0.00314 -0.00126 0.00604 0.00464 -0.00211 140 4YZ -0.00421 -0.00001 0.00568 0.00377 0.00024 141 19 O 1S 0.00017 0.00069 0.00815 -0.00078 0.00928 142 2S -0.00340 0.00882 -0.00034 -0.01643 -0.02795 143 2PX -0.02404 0.02837 0.15013 -0.02096 -0.05760 144 2PY -0.03255 -0.00549 0.14774 0.03153 0.00732 145 2PZ -0.02511 -0.03251 -0.11248 0.04657 -0.01740 146 3S 0.00647 -0.05849 -0.14855 0.09316 -0.06079 147 3PX -0.05560 0.05124 0.28451 0.02928 -0.07350 148 3PY -0.04030 0.04329 0.28946 0.00705 0.01672 149 3PZ -0.02802 -0.06571 -0.22952 0.05033 -0.02670 150 4XX 0.00245 0.00368 0.00271 -0.00227 0.00256 151 4YY 0.00298 0.00137 0.00826 -0.00880 -0.00351 152 4ZZ -0.00798 0.00104 0.00476 0.00040 -0.00019 153 4XY 0.00519 0.00067 -0.00006 -0.00497 -0.00115 154 4XZ 0.00315 0.00127 0.00604 -0.00466 -0.00207 155 4YZ -0.00419 -0.00004 -0.00568 0.00377 -0.00027 156 20 C 1S 0.03663 0.03650 0.05711 -0.04411 -0.00999 157 2S -0.03310 -0.06997 -0.09168 0.09120 0.02012 158 2PX 0.05385 -0.01194 0.04325 -0.04986 -0.03638 159 2PY 0.02954 -0.01790 -0.16542 -0.00977 0.02361 160 2PZ 0.14393 0.08256 0.03775 -0.12864 0.04015 161 3S -0.78167 -0.34394 -0.92100 0.67694 0.09506 162 3PX -0.08215 -0.12419 0.05308 0.08743 0.02555 163 3PY 0.18750 -0.34512 -0.40751 -0.09229 0.01496 164 3PZ 0.34424 0.24194 0.05940 -0.45859 0.03595 165 4XX -0.00081 0.00414 0.00225 -0.00540 -0.00332 166 4YY 0.01157 0.01006 0.00197 -0.00866 0.00157 167 4ZZ 0.00061 -0.00137 0.00318 0.00407 0.00008 168 4XY 0.00149 -0.00028 -0.01146 -0.00010 0.00580 169 4XZ -0.00300 -0.00037 -0.00397 0.00712 0.00056 170 4YZ 0.00510 0.00544 0.00230 -0.00460 -0.00356 171 21 H 1S 0.02483 0.02101 0.00534 -0.03988 0.00305 172 2S 0.57175 0.66123 0.85222 -0.70745 -0.02216 173 22 C 1S -0.03663 -0.03633 0.05726 0.04393 -0.01036 174 2S 0.03307 0.06971 -0.09197 -0.09095 0.02090 175 2PX -0.05389 0.01202 0.04309 0.04952 -0.03675 176 2PY 0.02956 -0.01736 0.16556 -0.01030 -0.02361 177 2PZ -0.14410 -0.08255 0.03810 0.12907 0.03914 178 3S 0.78199 0.34151 -0.92215 -0.67458 0.10055 179 3PX 0.08212 0.12436 0.05243 -0.08713 0.02646 180 3PY 0.18738 -0.34411 0.40949 -0.09304 -0.01443 181 3PZ -0.34456 -0.24190 0.06086 0.45900 0.03220 182 4XX 0.00082 -0.00413 0.00227 0.00536 -0.00337 183 4YY -0.01157 -0.01005 0.00201 0.00866 0.00150 184 4ZZ -0.00061 0.00138 0.00317 -0.00406 0.00012 185 4XY 0.00147 -0.00023 0.01146 -0.00016 -0.00581 186 4XZ 0.00300 0.00036 -0.00398 -0.00709 0.00062 187 4YZ 0.00507 0.00544 -0.00233 -0.00457 0.00359 188 23 H 1S -0.02485 -0.02099 0.00541 0.03981 0.00273 189 2S -0.57237 -0.65905 0.85541 0.70615 -0.02808 61 62 63 64 65 V V V V V Eigenvalues -- 0.24620 0.30902 0.31327 0.32776 0.36082 1 1 C 1S 0.00745 -0.05374 0.05332 0.01463 -0.00334 2 2S -0.02686 0.05838 -0.04676 0.00762 -0.05234 3 2PX 0.03226 0.17881 0.08204 -0.03435 -0.01085 4 2PY -0.05459 0.02943 -0.11837 0.01628 -0.00559 5 2PZ 0.03085 0.00829 -0.23086 -0.00427 -0.01720 6 3S 0.14705 1.37175 -1.51150 -0.48579 0.40466 7 3PX -0.07772 0.68534 0.54781 0.03366 -0.04530 8 3PY -0.16616 0.08502 -0.85494 -0.25459 0.19843 9 3PZ 0.40740 -0.17658 -1.39411 -0.19648 0.21344 10 4XX -0.00228 -0.00920 -0.00148 -0.01278 0.00581 11 4YY 0.00494 0.01935 -0.00165 0.00766 -0.00219 12 4ZZ -0.00119 -0.01630 0.01054 0.00637 -0.00629 13 4XY 0.01346 -0.00903 -0.00608 -0.01142 -0.01239 14 4XZ 0.00317 0.01235 0.00190 0.00071 0.00371 15 4YZ -0.01958 0.01495 0.01651 0.00290 -0.00761 16 2 H 1S 0.03878 0.08094 -0.02053 0.03615 -0.00343 17 2S -0.08202 -0.13479 -0.41160 0.05216 0.10811 18 3 C 1S 0.00948 -0.04297 -0.06229 -0.02365 0.01306 19 2S -0.01338 0.04277 0.03058 0.03282 -0.00375 20 2PX -0.11961 -0.07721 0.04844 0.03551 0.01067 21 2PY -0.04902 0.18663 -0.05088 0.01200 0.02888 22 2PZ 0.10834 -0.02088 -0.14274 -0.04259 0.04884 23 3S -0.26454 1.30731 2.01930 0.68417 -0.54325 24 3PX -0.36785 -0.28582 0.37818 0.12939 -0.05785 25 3PY -0.30097 1.33885 -0.73438 0.23332 -0.15311 26 3PZ 0.53928 0.07616 -1.14849 -0.32759 0.41354 27 4XX 0.00398 0.00612 0.00312 -0.00155 0.00583 28 4YY 0.00516 -0.02132 0.00647 -0.00184 -0.00662 29 4ZZ -0.00859 0.01229 -0.02162 0.00583 0.00079 30 4XY 0.00522 -0.00131 0.01273 -0.00258 -0.00100 31 4XZ -0.00143 -0.01740 0.00250 -0.00157 0.01060 32 4YZ -0.00429 -0.00190 -0.03032 0.00042 -0.00277 33 4 C 1S -0.00949 0.04303 -0.06223 0.02366 -0.01311 34 2S 0.01337 -0.04278 0.03054 -0.03287 0.00371 35 2PX 0.11959 0.07719 0.04862 -0.03548 -0.01063 36 2PY -0.04895 0.18654 0.05103 0.01195 0.02891 37 2PZ -0.10843 0.02106 -0.14245 0.04264 -0.04886 38 3S 0.26516 -1.30947 2.01690 -0.68457 0.54518 39 3PX 0.36794 0.28556 0.37887 -0.12939 0.05837 40 3PY -0.30052 1.33805 0.73606 0.23300 -0.15215 41 3PZ -0.53964 -0.07456 -1.14679 0.32776 -0.41454 42 4XX -0.00397 -0.00613 0.00311 0.00155 -0.00583 43 4YY -0.00516 0.02132 0.00646 0.00184 0.00663 44 4ZZ 0.00858 -0.01227 -0.02161 -0.00583 -0.00081 45 4XY 0.00522 -0.00128 -0.01274 -0.00258 -0.00101 46 4XZ 0.00142 0.01741 0.00253 0.00158 -0.01058 47 4YZ -0.00429 -0.00192 0.03034 0.00042 -0.00272 48 5 C 1S -0.00745 0.05369 0.05334 -0.01464 0.00339 49 2S 0.02688 -0.05836 -0.04689 -0.00769 0.05223 50 2PX -0.03210 -0.17870 0.08179 0.03432 0.01079 51 2PY -0.05454 0.02937 0.11853 0.01628 -0.00543 52 2PZ -0.03096 -0.00797 -0.23080 0.00431 0.01689 53 3S -0.14710 -1.37025 -1.51147 0.48598 -0.40593 54 3PX 0.07835 -0.68533 0.54714 -0.03437 0.04570 55 3PY -0.16588 0.08423 0.85516 -0.25447 0.19938 56 3PZ -0.40805 0.17817 -1.39256 0.19667 -0.21460 57 4XX 0.00227 0.00919 -0.00147 0.01277 -0.00581 58 4YY -0.00493 -0.01937 -0.00166 -0.00766 0.00222 59 4ZZ 0.00118 0.01632 0.01054 -0.00637 0.00627 60 4XY 0.01346 -0.00904 0.00606 -0.01142 -0.01236 61 4XZ -0.00317 -0.01236 0.00190 -0.00072 -0.00371 62 4YZ -0.01960 0.01495 -0.01649 0.00291 -0.00761 63 6 H 1S -0.03879 -0.08094 -0.02057 -0.03616 0.00348 64 2S 0.08197 0.13524 -0.41144 -0.05220 -0.10843 65 7 C 1S -0.05939 0.01670 0.01250 -0.00698 -0.00836 66 2S 0.05771 -0.02189 -0.01002 -0.01213 0.01308 67 2PX -0.14303 0.11254 0.01328 0.09761 0.00186 68 2PY 0.29639 0.15960 0.06834 -0.02782 -0.01758 69 2PZ 0.02834 -0.22657 -0.02461 -0.02875 -0.03893 70 3S 1.10987 -0.25657 -0.51148 0.31953 0.07711 71 3PX -0.58960 0.51246 0.10945 0.07413 -0.06482 72 3PY 1.32148 0.63086 0.30029 -0.10506 -0.09022 73 3PZ 0.15571 -0.94669 0.15651 -0.00505 -0.14691 74 4XX 0.00651 -0.00254 -0.00217 0.01204 -0.00279 75 4YY -0.02614 -0.00966 0.01132 0.00063 0.00021 76 4ZZ 0.01183 0.01310 -0.00874 -0.01073 -0.00126 77 4XY 0.00499 -0.00269 0.02329 -0.00288 -0.00108 78 4XZ 0.00500 -0.01268 0.00485 0.00761 0.00044 79 4YZ -0.00356 0.00338 -0.00082 0.00124 -0.00082 80 8 H 1S 0.04660 0.01706 -0.03054 -0.05333 -0.00448 81 2S 0.26958 -0.56878 0.21250 -0.25663 -0.22444 82 9 H 1S 0.04831 -0.01536 -0.04371 0.03542 -0.00846 83 2S 0.64410 0.21879 0.05620 -0.27868 0.02790 84 10 C 1S 0.05942 -0.01669 0.01246 0.00697 0.00837 85 2S -0.05775 0.02192 -0.00996 0.01210 -0.01310 86 2PX 0.14307 -0.11254 0.01302 -0.09757 -0.00186 87 2PY 0.29632 0.15958 -0.06828 -0.02778 -0.01766 88 2PZ -0.02839 0.22670 -0.02446 0.02883 0.03896 89 3S -1.11077 0.25644 -0.51097 -0.31911 -0.07760 90 3PX 0.58994 -0.51222 0.10839 -0.07424 0.06486 91 3PY 1.32112 0.63080 -0.30018 -0.10491 -0.09049 92 3PZ -0.15583 0.94671 0.15686 0.00537 0.14722 93 4XX -0.00651 0.00255 -0.00218 -0.01204 0.00277 94 4YY 0.02615 0.00966 0.01132 -0.00064 -0.00019 95 4ZZ -0.01182 -0.01310 -0.00875 0.01074 0.00126 96 4XY 0.00498 -0.00269 -0.02330 -0.00287 -0.00109 97 4XZ -0.00501 0.01266 0.00486 -0.00760 -0.00044 98 4YZ -0.00353 0.00338 0.00083 0.00123 -0.00083 99 11 H 1S -0.04667 -0.01698 -0.03048 0.05336 0.00450 100 2S -0.26933 0.56875 0.21283 0.25689 0.22500 101 12 H 1S -0.04834 0.01532 -0.04372 -0.03541 0.00838 102 2S -0.64403 -0.21847 0.05672 0.27855 -0.02785 103 13 H 1S -0.01221 0.06669 0.07524 -0.00956 -0.02505 104 2S -0.72828 0.16881 0.17906 0.14626 -0.17458 105 14 H 1S 0.01226 -0.06684 0.07517 0.00950 0.02513 106 2S 0.72836 -0.16874 0.17840 -0.14618 0.17458 107 15 C 1S 0.00000 -0.00001 0.00013 0.00000 0.00000 108 2S 0.00001 0.00002 -0.01902 -0.00003 -0.00002 109 2PX 0.00000 0.00001 -0.01406 -0.00001 -0.00003 110 2PY -0.06304 0.01110 -0.00007 -0.06471 0.29536 111 2PZ 0.00007 -0.00001 -0.04374 0.00005 -0.00003 112 3S 0.00010 0.00009 -0.00767 0.00006 -0.00002 113 3PX 0.00008 0.00006 0.00350 0.00013 0.00006 114 3PY -0.18098 0.05561 -0.00004 -0.85622 -0.19905 115 3PZ 0.00021 -0.00005 -0.08601 0.00005 -0.00011 116 4XX 0.00000 0.00000 -0.00003 -0.00001 0.00000 117 4YY 0.00000 0.00000 -0.00696 0.00001 0.00000 118 4ZZ -0.00001 0.00000 -0.00002 0.00000 0.00000 119 4XY 0.00488 -0.00230 0.00000 0.00643 -0.01143 120 4XZ 0.00000 0.00001 0.00440 0.00000 0.00000 121 4YZ -0.00273 -0.00203 0.00000 -0.01036 0.01192 122 16 H 1S 0.00000 0.00000 0.00643 -0.00002 -0.00001 123 2S 0.00009 -0.00001 -0.05356 0.00002 0.00001 124 17 H 1S -0.00003 -0.00001 0.00599 0.00000 0.00002 125 2S -0.00032 -0.00001 0.14193 -0.00005 0.00013 126 18 O 1S 0.00132 0.00122 0.00153 -0.02358 0.03925 127 2S -0.00469 0.01813 -0.00373 0.05431 -0.03339 128 2PX 0.04207 -0.00289 0.00308 0.21623 -0.16463 129 2PY -0.01422 -0.00236 -0.02436 -0.06549 -0.02551 130 2PZ -0.04521 0.00866 -0.00945 -0.16650 0.12801 131 3S 0.00071 -0.09545 -0.03474 0.26950 -0.84729 132 3PX 0.08028 -0.05448 -0.00926 0.49676 -0.33966 133 3PY -0.03654 0.01114 -0.00022 -0.17503 -0.32102 134 3PZ -0.08432 0.02332 0.00635 -0.38033 0.18918 135 4XX 0.00169 0.00602 -0.00190 -0.00128 0.01997 136 4YY -0.00167 0.00750 0.00103 -0.00968 -0.00063 137 4ZZ -0.00068 0.00461 0.00170 0.00103 0.01928 138 4XY 0.00030 0.00139 0.00136 0.01679 0.02191 139 4XZ -0.00028 0.00128 0.00113 0.00128 0.01215 140 4YZ -0.00106 0.00624 -0.00158 -0.01241 -0.01490 141 19 O 1S -0.00132 -0.00121 0.00155 0.02359 -0.03925 142 2S 0.00470 -0.01814 -0.00377 -0.05432 0.03342 143 2PX -0.04212 0.00288 0.00295 -0.21626 0.16465 144 2PY -0.01426 -0.00230 0.02437 -0.06560 -0.02549 145 2PZ 0.04519 -0.00863 -0.00933 0.16652 -0.12799 146 3S -0.00080 0.09518 -0.03515 -0.26975 0.84723 147 3PX -0.08039 0.05442 -0.00951 -0.49679 0.33972 148 3PY -0.03661 0.01126 0.00040 -0.17507 -0.32101 149 3PZ 0.08431 -0.02326 0.00650 0.38041 -0.18910 150 4XX -0.00168 -0.00601 -0.00190 0.00128 -0.01997 151 4YY 0.00168 -0.00750 0.00103 0.00967 0.00063 152 4ZZ 0.00069 -0.00460 0.00170 -0.00102 -0.01926 153 4XY 0.00029 0.00138 -0.00136 0.01679 0.02190 154 4XZ 0.00027 -0.00129 0.00113 -0.00127 -0.01215 155 4YZ -0.00106 0.00623 0.00159 -0.01240 -0.01491 156 20 C 1S -0.00431 -0.01453 -0.00829 0.00864 0.11224 157 2S 0.01705 0.01401 0.02870 0.03128 -0.11062 158 2PX -0.03042 -0.02563 -0.00708 -0.18361 0.15328 159 2PY 0.02942 -0.02685 -0.00367 0.24395 0.19595 160 2PZ -0.02091 -0.08424 -0.04203 0.09681 -0.21341 161 3S -0.04121 0.32895 0.19264 -0.97528 -2.60125 162 3PX -0.13790 0.15982 0.05218 -0.73832 1.05190 163 3PY 0.18364 -0.14223 0.09840 1.66694 2.06235 164 3PZ -0.02723 -0.20672 0.00894 0.26993 -0.88760 165 4XX -0.00316 0.00035 0.00190 -0.01003 -0.00555 166 4YY 0.00320 -0.00571 0.00558 0.02374 0.02721 167 4ZZ 0.00164 -0.00129 -0.00293 -0.00219 -0.01325 168 4XY 0.00075 0.00143 0.00810 -0.00444 -0.00112 169 4XZ 0.00401 0.00168 -0.00488 0.01472 -0.00924 170 4YZ -0.00217 0.00020 0.00150 -0.00157 -0.00572 171 21 H 1S 0.00357 -0.02760 0.00639 -0.01377 0.07847 172 2S -0.12679 -0.28574 -0.27788 -0.40297 -1.20158 173 22 C 1S 0.00428 0.01451 -0.00819 -0.00865 -0.11226 174 2S -0.01699 -0.01397 0.02861 -0.03135 0.11062 175 2PX 0.03045 0.02566 -0.00695 0.18357 -0.15326 176 2PY 0.02938 -0.02696 0.00349 0.24389 0.19577 177 2PZ 0.02093 0.08432 -0.04203 -0.09680 0.21339 178 3S 0.04161 -0.32856 0.19067 0.97573 2.60175 179 3PX 0.13794 -0.15980 0.05277 0.73779 -1.05231 180 3PY 0.18347 -0.14243 -0.09979 1.66699 2.06202 181 3PZ 0.02730 0.20684 0.00858 -0.27014 0.88738 182 4XX 0.00316 -0.00035 0.00190 0.01003 0.00556 183 4YY -0.00320 0.00570 0.00560 -0.02376 -0.02722 184 4ZZ -0.00164 0.00129 -0.00294 0.00220 0.01326 185 4XY 0.00075 0.00145 -0.00811 -0.00444 -0.00111 186 4XZ -0.00402 -0.00168 -0.00489 -0.01470 0.00926 187 4YZ -0.00216 0.00021 -0.00149 -0.00159 -0.00573 188 23 H 1S -0.00356 0.02758 0.00644 0.01368 -0.07840 189 2S 0.12659 0.28559 -0.27842 0.40261 1.20053 66 67 68 69 70 V V V V V Eigenvalues -- 0.43474 0.46752 0.47747 0.49765 0.50620 1 1 C 1S 0.07682 0.00141 -0.04904 0.00881 -0.00272 2 2S -0.05731 -0.12497 -0.00489 0.00241 -0.00965 3 2PX -0.10974 0.16515 -0.14315 -0.12238 0.03584 4 2PY -0.12448 -0.05636 0.05999 0.02648 0.04105 5 2PZ 0.15261 -0.10953 0.13115 0.06357 -0.26927 6 3S -2.19652 0.13331 2.27185 -0.17872 -0.19194 7 3PX -0.77558 -0.24240 -0.97672 0.26902 -0.14275 8 3PY -1.78148 0.09678 1.05662 -0.19048 -0.14745 9 3PZ 0.19092 0.21704 2.15126 -0.18700 0.39272 10 4XX 0.00354 -0.00545 0.01506 -0.01418 0.02521 11 4YY 0.00196 0.00162 0.00761 0.00442 -0.00745 12 4ZZ -0.01168 -0.00903 -0.02367 0.01329 -0.01446 13 4XY 0.00465 -0.00006 0.00360 -0.02059 0.01851 14 4XZ 0.00926 0.01174 -0.00441 0.01328 0.00308 15 4YZ 0.01752 -0.02114 -0.01251 0.02546 -0.01702 16 2 H 1S 0.08867 0.02994 0.02494 0.01838 -0.05158 17 2S -0.72501 0.02359 0.29796 -0.06048 -0.05015 18 3 C 1S -0.08999 -0.00597 0.04288 -0.00798 -0.00080 19 2S 0.01929 -0.04002 -0.01738 -0.19443 -0.30777 20 2PX 0.08125 0.12748 -0.03941 0.13923 -0.10151 21 2PY 0.18044 0.10595 0.19264 -0.25967 0.08426 22 2PZ -0.05719 0.14356 0.19022 -0.08258 0.10666 23 3S 3.41764 0.02108 -1.73446 0.33435 0.32111 24 3PX 0.68869 -0.07587 -0.66819 -0.13678 0.12017 25 3PY 2.42128 -0.19825 1.47833 0.33358 -0.13678 26 3PZ -1.20520 -0.14652 2.31371 0.06545 -0.10445 27 4XX 0.00387 0.00136 -0.00377 0.01357 0.00822 28 4YY -0.01175 0.01169 -0.01615 -0.05877 -0.03018 29 4ZZ 0.00648 -0.02645 0.01396 -0.00085 -0.04215 30 4XY -0.00302 0.01027 0.00268 -0.00772 0.00108 31 4XZ -0.00319 0.00352 0.00364 0.01049 0.03041 32 4YZ 0.01015 -0.01758 -0.00501 0.01025 -0.00336 33 4 C 1S 0.08999 -0.00606 -0.04287 -0.00801 -0.00087 34 2S -0.01942 -0.04002 0.01777 -0.19442 -0.30782 35 2PX -0.08151 0.12757 0.03885 0.13930 -0.10141 36 2PY 0.18061 -0.10508 0.19301 0.25990 -0.08441 37 2PZ 0.05707 0.14283 -0.19071 -0.08257 0.10663 38 3S -3.41720 0.02493 1.73528 0.33579 0.32289 39 3PX -0.68850 -0.07373 0.66949 -0.13631 0.12042 40 3PY 2.42073 0.20722 1.47917 -0.33242 0.13665 41 3PZ 1.20611 -0.15499 -2.31285 0.06343 -0.10562 42 4XX -0.00385 0.00137 0.00373 0.01357 0.00823 43 4YY 0.01170 0.01175 0.01615 -0.05874 -0.03021 44 4ZZ -0.00647 -0.02649 -0.01383 -0.00087 -0.04216 45 4XY -0.00302 -0.01026 0.00270 0.00771 -0.00109 46 4XZ 0.00318 0.00351 -0.00363 0.01049 0.03044 47 4YZ 0.01015 0.01759 -0.00503 -0.01028 0.00335 48 5 C 1S -0.07682 0.00153 0.04904 0.00885 -0.00269 49 2S 0.05748 -0.12480 0.00525 0.00234 -0.00989 50 2PX 0.10959 0.16597 0.14253 -0.12227 0.03583 51 2PY -0.12455 0.05647 0.05999 -0.02641 -0.04086 52 2PZ -0.15270 -0.11019 -0.13071 0.06349 -0.26948 53 3S 2.19622 0.12559 -2.27265 -0.18023 -0.19311 54 3PX 0.77551 -0.23741 0.97845 0.26985 -0.14262 55 3PY -1.78161 -0.09405 1.05787 0.19125 0.14819 56 3PZ -0.19242 0.20775 -2.15236 -0.18875 0.39242 57 4XX -0.00351 -0.00553 -0.01500 -0.01417 0.02519 58 4YY -0.00198 0.00156 -0.00761 0.00442 -0.00751 59 4ZZ 0.01170 -0.00889 0.02364 0.01329 -0.01445 60 4XY 0.00463 0.00008 0.00364 0.02059 -0.01851 61 4XZ -0.00928 0.01174 0.00436 0.01329 0.00313 62 4YZ 0.01748 0.02111 -0.01261 -0.02548 0.01701 63 6 H 1S -0.08870 0.02967 -0.02513 0.01835 -0.05169 64 2S 0.72520 0.02303 -0.29816 -0.06066 -0.05047 65 7 C 1S -0.05415 -0.00135 0.00889 0.00335 -0.00073 66 2S -0.01819 -0.04003 0.00079 -0.04746 -0.02161 67 2PX -0.11381 0.05430 -0.10441 0.11641 -0.10711 68 2PY -0.04439 -0.15988 -0.18985 0.17169 -0.16984 69 2PZ 0.04035 0.08159 0.03945 -0.08792 -0.11216 70 3S 1.79407 0.13613 -0.13972 0.04622 0.15438 71 3PX -1.34886 -0.03435 -0.37583 -0.10954 0.06729 72 3PY 0.26184 0.12998 -1.18448 -0.18758 0.20207 73 3PZ 1.16817 -0.13767 -0.06882 0.13987 0.13591 74 4XX -0.01721 0.02598 -0.01823 -0.00814 -0.00929 75 4YY 0.00315 -0.02825 0.00734 0.02262 -0.03460 76 4ZZ 0.01100 -0.00275 0.00914 -0.01592 0.04237 77 4XY 0.00190 -0.00534 -0.00856 -0.00665 0.02814 78 4XZ 0.02370 -0.00136 -0.00893 0.01610 -0.03109 79 4YZ 0.00126 -0.01793 -0.00042 0.00551 0.01048 80 8 H 1S 0.06782 -0.05950 0.05129 -0.02119 0.14993 81 2S 0.27901 -0.05196 -0.24847 0.04983 -0.05880 82 9 H 1S 0.04334 0.07770 -0.05852 0.00918 -0.14157 83 2S 0.26237 -0.06275 0.05033 -0.05237 0.06763 84 10 C 1S 0.05416 -0.00134 -0.00888 0.00334 -0.00074 85 2S 0.01822 -0.04007 -0.00055 -0.04740 -0.02172 86 2PX 0.11368 0.05490 0.10409 0.11640 -0.10705 87 2PY -0.04437 0.15918 -0.19086 -0.17190 0.16978 88 2PZ -0.04057 0.08132 -0.03969 -0.08802 -0.11220 89 3S -1.79450 0.13529 0.13851 0.04610 0.15502 90 3PX 1.34882 -0.03149 0.37598 -0.10908 0.06696 91 3PY 0.26183 -0.13485 -1.18381 0.18662 -0.20244 92 3PZ -1.16873 -0.13863 0.06870 0.13989 0.13633 93 4XX 0.01716 0.02607 0.01808 -0.00811 -0.00930 94 4YY -0.00316 -0.02827 -0.00713 0.02261 -0.03461 95 4ZZ -0.01094 -0.00280 -0.00917 -0.01593 0.04238 96 4XY 0.00190 0.00531 -0.00857 0.00664 -0.02815 97 4XZ -0.02373 -0.00136 0.00890 0.01611 -0.03106 98 4YZ 0.00128 0.01793 -0.00046 -0.00550 -0.01050 99 11 H 1S -0.06786 -0.05983 -0.05119 -0.02124 0.14994 100 2S -0.27919 -0.05144 0.24886 0.05001 -0.05858 101 12 H 1S -0.04337 0.07791 0.05809 0.00925 -0.14150 102 2S -0.26235 -0.06323 -0.04988 -0.05239 0.06770 103 13 H 1S -0.04636 0.01070 0.05841 -0.08462 -0.11400 104 2S 0.98643 -0.04950 -0.49684 -0.01510 -0.02459 105 14 H 1S 0.04633 0.01046 -0.05819 -0.08465 -0.11419 106 2S -0.98641 -0.04848 0.49700 -0.01476 -0.02420 107 15 C 1S 0.00001 0.00308 -0.00001 0.00517 0.01467 108 2S 0.00010 -0.27366 0.00070 -0.24904 -0.14781 109 2PX 0.00008 -0.26063 0.00086 -0.50228 -0.29195 110 2PY 0.12251 -0.00051 -0.26905 -0.00003 -0.00046 111 2PZ -0.00016 0.27985 -0.00072 0.29455 0.07480 112 3S -0.00041 0.71542 -0.00183 0.69139 0.23160 113 3PX -0.00021 0.54089 -0.00183 1.12745 0.48524 114 3PY -0.07215 0.00069 0.31065 0.00008 0.00073 115 3PZ 0.00028 -0.61840 0.00153 -0.51109 -0.00672 116 4XX 0.00001 -0.02517 0.00004 0.01836 0.01779 117 4YY -0.00001 0.02880 -0.00007 0.02631 0.00707 118 4ZZ 0.00000 0.00225 0.00001 -0.02403 -0.00680 119 4XY -0.00473 0.00001 0.01032 -0.00001 0.00002 120 4XZ -0.00001 0.00834 -0.00004 0.03347 -0.00596 121 4YZ 0.00694 -0.00001 -0.00662 0.00000 -0.00002 122 16 H 1S 0.00000 -0.00373 -0.00013 0.20615 0.09973 123 2S 0.00004 -0.01417 -0.00008 0.14210 0.08842 124 17 H 1S -0.00001 0.07309 -0.00017 0.02591 -0.01992 125 2S 0.00008 0.01705 0.00004 -0.12024 -0.08816 126 18 O 1S 0.00407 0.01266 -0.00711 0.00147 -0.00873 127 2S -0.02492 -0.01894 0.00490 0.13406 0.11225 128 2PX -0.06835 -0.07188 0.06819 -0.05696 -0.00083 129 2PY 0.01790 0.07664 -0.02389 0.06574 0.15293 130 2PZ 0.01133 0.05517 -0.05000 0.00233 -0.09816 131 3S 0.00411 -0.27423 0.13938 -0.55037 -0.35258 132 3PX -0.02748 0.08589 0.02671 -0.02371 -0.04953 133 3PY 0.01194 -0.26464 0.01268 -0.21465 -0.07690 134 3PZ 0.00055 0.03512 0.00371 -0.05752 -0.01743 135 4XX 0.00126 0.03460 -0.00557 0.04661 0.00602 136 4YY -0.00846 -0.05691 0.00573 -0.01433 0.00597 137 4ZZ -0.00326 0.02020 -0.01039 0.06251 0.02913 138 4XY 0.00652 0.01776 -0.02281 0.02887 -0.00225 139 4XZ 0.00233 0.01746 0.00437 0.01181 0.03759 140 4YZ -0.00785 -0.01931 0.01916 -0.01528 -0.00191 141 19 O 1S -0.00409 0.01268 0.00707 0.00148 -0.00873 142 2S 0.02496 -0.01892 -0.00496 0.13403 0.11231 143 2PX 0.06839 -0.07201 -0.06782 -0.05699 -0.00084 144 2PY 0.01793 -0.07672 -0.02352 -0.06572 -0.15311 145 2PZ -0.01144 0.05531 0.04979 0.00241 -0.09814 146 3S -0.00380 -0.27504 -0.13778 -0.55022 -0.35294 147 3PX 0.02737 0.08570 -0.02705 -0.02378 -0.04935 148 3PY 0.01164 0.26478 0.01143 0.21465 0.07692 149 3PZ -0.00064 0.03512 -0.00375 -0.05758 -0.01760 150 4XX -0.00130 0.03461 0.00541 0.04663 0.00601 151 4YY 0.00852 -0.05693 -0.00550 -0.01434 0.00596 152 4ZZ 0.00323 0.02023 0.01025 0.06251 0.02916 153 4XY 0.00654 -0.01783 -0.02269 -0.02885 0.00220 154 4XZ -0.00234 0.01746 -0.00445 0.01179 0.03762 155 4YZ -0.00787 0.01939 0.01906 0.01530 0.00197 156 20 C 1S 0.00833 -0.00242 -0.00931 0.00906 0.02234 157 2S -0.03412 -0.19151 0.07606 -0.00248 -0.09941 158 2PX 0.06229 -0.00091 -0.16632 -0.12292 0.11396 159 2PY -0.04243 0.26995 0.07335 0.04069 -0.20898 160 2PZ -0.00954 0.27024 0.02446 -0.09067 -0.22673 161 3S -0.09445 0.00595 -0.03278 0.06704 0.16854 162 3PX -0.15058 -0.01442 0.12679 0.22530 -0.04211 163 3PY -0.10809 -0.34955 0.18661 0.05240 0.27231 164 3PZ 0.02323 -0.40523 0.04392 0.01222 0.23047 165 4XX 0.00381 0.00288 0.00461 0.01554 -0.00391 166 4YY -0.00443 -0.06332 0.00893 -0.01634 0.00329 167 4ZZ -0.00232 0.02403 -0.00893 0.01613 0.01558 168 4XY -0.00240 -0.00321 0.00571 0.01435 -0.01633 169 4XZ -0.00196 0.02675 0.00150 -0.00696 -0.01466 170 4YZ 0.00146 -0.00087 -0.00466 -0.01031 0.00469 171 21 H 1S 0.00264 -0.13723 -0.00780 0.05463 0.10244 172 2S 0.21447 0.02782 -0.26141 -0.20122 0.01977 173 22 C 1S -0.00832 -0.00238 0.00930 0.00907 0.02231 174 2S 0.03434 -0.19153 -0.07542 -0.00262 -0.09938 175 2PX -0.06225 -0.00036 0.16660 -0.12272 0.11413 176 2PY -0.04203 -0.27001 0.07429 -0.04060 0.20906 177 2PZ 0.00923 0.27002 -0.02546 -0.09070 -0.22649 178 3S 0.09450 0.00540 0.03277 0.06711 0.16915 179 3PX 0.15085 -0.01469 -0.12723 0.22504 -0.04248 180 3PY -0.10848 0.34996 0.18552 -0.05250 -0.27179 181 3PZ -0.02275 -0.40584 -0.04242 0.01234 0.23043 182 4XX -0.00384 0.00286 -0.00465 0.01556 -0.00392 183 4YY 0.00452 -0.06327 -0.00870 -0.01637 0.00330 184 4ZZ 0.00230 0.02405 0.00885 0.01615 0.01560 185 4XY -0.00240 0.00325 0.00574 -0.01435 0.01633 186 4XZ 0.00190 0.02674 -0.00156 -0.00696 -0.01464 187 4YZ 0.00146 0.00088 -0.00470 0.01031 -0.00471 188 23 H 1S -0.00247 -0.13712 0.00824 0.05461 0.10242 189 2S -0.21445 0.02804 0.26155 -0.20098 0.02019 71 72 73 74 75 V V V V V Eigenvalues -- 0.52494 0.53579 0.53751 0.56730 0.56856 1 1 C 1S 0.00482 0.02009 0.00734 -0.03718 0.00030 2 2S -0.00190 -0.01604 0.10697 0.00238 0.02135 3 2PX -0.12295 -0.05225 0.04947 -0.09183 0.22102 4 2PY 0.07519 -0.02625 0.05021 0.14389 -0.13799 5 2PZ -0.18770 0.04346 0.00195 -0.13725 0.30556 6 3S -0.37283 -0.62494 0.04297 -0.04901 0.83886 7 3PX 0.29104 0.17922 0.04031 0.10442 -0.35534 8 3PY -0.34292 -0.35133 0.11305 -0.00670 0.67869 9 3PZ 0.36403 -0.44832 0.11117 0.40621 -0.51743 10 4XX -0.00617 -0.00665 0.01517 0.02157 -0.02004 11 4YY 0.02543 0.00356 -0.02659 -0.05414 0.01474 12 4ZZ -0.01149 0.00364 0.04147 -0.00518 0.02914 13 4XY -0.01819 -0.01617 0.02440 -0.04357 0.04443 14 4XZ 0.02489 -0.00295 -0.03981 0.04114 -0.03717 15 4YZ -0.01717 0.00363 -0.01607 -0.01793 0.00149 16 2 H 1S 0.04397 0.02645 -0.10641 -0.33439 0.15000 17 2S -0.10887 -0.10408 0.20411 0.16071 0.17007 18 3 C 1S 0.00200 -0.00169 -0.00280 0.01115 0.01678 19 2S -0.19546 0.04313 0.17931 -0.08157 0.10172 20 2PX -0.04474 -0.10441 0.26825 -0.05658 0.26870 21 2PY -0.00271 -0.06780 0.12440 0.21726 -0.26696 22 2PZ 0.09139 -0.13342 -0.00965 0.06936 0.01845 23 3S 0.27855 0.38975 -0.20488 -0.03658 -0.43076 24 3PX -0.00548 0.35934 -0.22206 -0.02443 -0.29524 25 3PY 0.00529 -0.08163 -0.17882 -0.24659 0.16575 26 3PZ -0.16295 -0.45093 0.08437 0.05209 0.17392 27 4XX 0.00038 -0.00584 -0.00381 -0.01148 -0.01273 28 4YY -0.02583 0.01602 0.04257 0.01471 0.05921 29 4ZZ 0.00105 0.00984 -0.01357 -0.00670 -0.01254 30 4XY -0.00183 0.00257 0.00137 -0.02289 -0.00846 31 4XZ 0.01175 -0.00226 0.02142 0.02772 -0.03038 32 4YZ -0.01748 0.00318 0.03172 0.02844 0.00610 33 4 C 1S 0.00197 0.00168 -0.00286 0.01123 -0.01665 34 2S -0.19554 -0.04166 0.17970 -0.08091 -0.10190 35 2PX -0.04467 0.10598 0.26772 -0.05399 -0.26973 36 2PY 0.00262 -0.06856 -0.12387 -0.21524 -0.26929 37 2PZ 0.09137 0.13324 -0.01062 0.06963 -0.01822 38 3S 0.27916 -0.39162 -0.20116 -0.03891 0.43027 39 3PX -0.00528 -0.36080 -0.21958 -0.02678 0.29554 40 3PY -0.00459 -0.08092 0.17951 0.24533 0.16848 41 3PZ -0.16364 0.45150 0.08044 0.05234 -0.17326 42 4XX 0.00038 0.00580 -0.00384 -0.01155 0.01257 43 4YY -0.02587 -0.01572 0.04271 0.01516 -0.05896 44 4ZZ 0.00105 -0.00986 -0.01355 -0.00689 0.01258 45 4XY 0.00182 0.00257 -0.00138 0.02297 -0.00824 46 4XZ 0.01177 0.00237 0.02140 0.02747 0.03056 47 4YZ 0.01747 0.00299 -0.03171 -0.02849 0.00575 48 5 C 1S 0.00484 -0.02005 0.00751 -0.03720 -0.00067 49 2S -0.00211 0.01675 0.10699 0.00223 -0.02130 50 2PX -0.12294 0.05254 0.04956 -0.08907 -0.22181 51 2PY -0.07508 -0.02654 -0.04996 -0.14243 -0.13950 52 2PZ -0.18790 -0.04317 0.00221 -0.13477 -0.30649 53 3S -0.37324 0.62541 0.03827 -0.04217 -0.83902 54 3PX 0.29112 -0.17920 0.04127 0.10024 0.35616 55 3PY 0.34293 -0.35232 -0.11042 0.00109 0.67913 56 3PZ 0.36360 0.44847 0.10698 0.40102 0.52084 57 4XX -0.00615 0.00670 0.01512 0.02146 0.02029 58 4YY 0.02536 -0.00371 -0.02653 -0.05414 -0.01534 59 4ZZ -0.01148 -0.00337 0.04154 -0.00496 -0.02916 60 4XY 0.01820 -0.01629 -0.02430 0.04315 0.04480 61 4XZ 0.02494 0.00270 -0.03988 0.04091 0.03761 62 4YZ 0.01718 0.00371 0.01601 0.01786 0.00168 63 6 H 1S 0.04386 -0.02705 -0.10609 -0.33333 -0.15337 64 2S -0.10886 0.10536 0.20322 0.16189 -0.16870 65 7 C 1S 0.00238 -0.01350 -0.00317 0.01160 0.00010 66 2S -0.12212 0.03164 0.13319 -0.05357 0.11626 67 2PX 0.23170 0.04421 -0.17641 0.20775 -0.26366 68 2PY -0.14011 0.06237 -0.05214 0.39194 -0.01490 69 2PZ -0.07517 -0.01342 0.32964 -0.00380 0.18620 70 3S 0.21757 0.12484 -0.19124 0.35725 -0.63789 71 3PX -0.29160 -0.16365 0.20205 -0.24024 0.64513 72 3PY 0.19337 0.18981 0.08018 -0.59024 -0.14845 73 3PZ 0.04963 0.13063 -0.40412 -0.10233 -0.47305 74 4XX 0.03039 0.00506 0.04423 -0.00852 0.00325 75 4YY -0.04410 -0.00450 0.01152 0.05948 0.00333 76 4ZZ 0.00280 -0.00162 -0.03426 -0.03015 -0.00998 77 4XY -0.00973 -0.00010 -0.00463 0.01482 -0.00098 78 4XZ 0.01673 0.01690 -0.00214 -0.01236 -0.00266 79 4YZ -0.01565 0.00092 -0.03406 -0.02818 0.00160 80 8 H 1S -0.00764 -0.01683 -0.21319 -0.12715 -0.08354 81 2S -0.03455 0.03146 0.09105 -0.03764 -0.05832 82 9 H 1S 0.10644 0.03742 0.09729 -0.06993 0.04930 83 2S -0.11153 0.00432 -0.06543 0.02849 0.00535 84 10 C 1S 0.00239 0.01349 -0.00326 0.01163 0.00000 85 2S -0.12219 -0.03082 0.13348 -0.05305 -0.11680 86 2PX 0.23162 -0.04517 -0.17620 0.20546 0.26578 87 2PY 0.14021 0.06246 0.05165 -0.39146 -0.01813 88 2PZ -0.07535 0.01554 0.32983 -0.00247 -0.18632 89 3S 0.21779 -0.12598 -0.19048 0.35326 0.64100 90 3PX -0.29150 0.16477 0.20139 -0.23489 -0.64754 91 3PY -0.19361 0.18969 -0.08195 0.59038 -0.14376 92 3PZ 0.04998 -0.13312 -0.40361 -0.10574 0.47245 93 4XX 0.03042 -0.00480 0.04424 -0.00859 -0.00325 94 4YY -0.04409 0.00461 0.01149 0.05954 -0.00287 95 4ZZ 0.00278 0.00138 -0.03423 -0.03022 0.00969 96 4XY 0.00972 -0.00004 0.00461 -0.01483 -0.00115 97 4XZ 0.01673 -0.01689 -0.00210 -0.01246 0.00263 98 4YZ 0.01564 0.00114 0.03407 0.02820 0.00192 99 11 H 1S -0.00768 0.01538 -0.21325 -0.12773 0.08224 100 2S -0.03452 -0.03075 0.09140 -0.03790 0.05819 101 12 H 1S 0.10649 -0.03667 0.09739 -0.06963 -0.04969 102 2S -0.11152 -0.00482 -0.06524 0.02909 -0.00512 103 13 H 1S -0.00720 0.05195 -0.15283 -0.14263 0.11153 104 2S -0.05290 0.24527 0.08140 0.02540 0.00681 105 14 H 1S -0.00731 -0.05273 -0.15257 -0.14191 -0.11274 106 2S -0.05282 -0.24471 0.08330 0.02592 -0.00649 107 15 C 1S -0.01572 -0.00001 -0.00332 -0.00075 0.00001 108 2S 0.12154 -0.00004 -0.01249 -0.01009 -0.00014 109 2PX 0.11660 -0.00026 -0.12532 0.07111 0.00031 110 2PY -0.00015 -0.82415 0.00254 0.00033 0.00477 111 2PZ -0.36154 0.00009 -0.02187 0.03262 0.00064 112 3S -0.21595 0.00018 0.04212 0.02946 0.00024 113 3PX -0.13831 0.00115 0.42163 -0.24886 -0.00072 114 3PY 0.00023 1.43796 -0.00440 -0.00055 -0.03132 115 3PZ 0.72994 -0.00027 0.08303 -0.00058 -0.00168 116 4XX 0.02444 0.00001 0.01141 -0.00288 -0.00009 117 4YY -0.02581 0.00002 0.00402 0.00299 0.00005 118 4ZZ -0.03533 -0.00004 -0.01930 0.00187 0.00008 119 4XY 0.00002 0.05053 -0.00015 0.00001 -0.00017 120 4XZ 0.00925 0.00008 0.01999 -0.01902 -0.00005 121 4YZ -0.00001 -0.04403 0.00014 0.00001 -0.00229 122 16 H 1S 0.04588 0.00037 0.12055 -0.07486 -0.00035 123 2S 0.05399 0.00045 0.16412 -0.09764 -0.00042 124 17 H 1S -0.16136 0.00005 -0.02201 -0.05180 0.00027 125 2S -0.17197 -0.00017 -0.11398 0.01859 0.00074 126 18 O 1S 0.00248 0.00895 -0.00663 0.00555 -0.00422 127 2S -0.13366 -0.07656 -0.02387 -0.03710 -0.03498 128 2PX -0.08356 -0.00720 -0.09161 0.02296 -0.00244 129 2PY -0.17465 -0.25711 -0.00019 0.05883 -0.00177 130 2PZ -0.05326 0.03659 -0.06547 -0.01208 0.01326 131 3S 0.51860 0.38378 0.17931 -0.07196 0.23044 132 3PX -0.02382 -0.26049 0.04399 -0.05461 0.14659 133 3PY 0.15371 0.05961 0.07096 -0.04878 0.04108 134 3PZ -0.10348 0.18219 -0.07808 0.06397 0.01406 135 4XX -0.02843 0.00646 -0.00676 -0.01906 0.00297 136 4YY -0.00292 0.00675 -0.01250 -0.00919 -0.01336 137 4ZZ -0.03587 -0.00758 -0.01447 -0.00292 -0.02049 138 4XY 0.01154 -0.04376 0.01219 -0.01079 0.00929 139 4XZ -0.04190 -0.04987 -0.01262 0.01210 0.00617 140 4YZ 0.00221 0.04329 -0.00655 -0.00106 0.00460 141 19 O 1S 0.00248 -0.00899 -0.00658 0.00552 0.00428 142 2S -0.13365 0.07646 -0.02430 -0.03762 0.03480 143 2PX -0.08367 0.00676 -0.09164 0.02314 0.00265 144 2PY 0.17455 -0.25703 0.00177 -0.05898 -0.00234 145 2PZ -0.05326 -0.03681 -0.06528 -0.01226 -0.01291 146 3S 0.51858 -0.38285 0.18154 -0.07051 -0.23161 147 3PX -0.02367 0.26081 0.04244 -0.05374 -0.14691 148 3PY -0.15368 0.05929 -0.07131 0.04844 0.04168 149 3PZ -0.10352 -0.18263 -0.07688 0.06466 -0.01360 150 4XX -0.02841 -0.00646 -0.00670 -0.01923 -0.00304 151 4YY -0.00294 -0.00683 -0.01247 -0.00932 0.01329 152 4ZZ -0.03587 0.00750 -0.01451 -0.00317 0.02052 153 4XY -0.01156 -0.04384 -0.01191 0.01080 0.00936 154 4XZ -0.04191 0.04977 -0.01292 0.01233 -0.00613 155 4YZ -0.00221 0.04335 0.00626 0.00094 0.00469 156 20 C 1S -0.01613 0.05057 0.00866 -0.01032 -0.00699 157 2S -0.03216 -0.12977 0.21387 -0.22100 -0.21605 158 2PX -0.40198 0.10940 -0.19776 0.03191 -0.18767 159 2PY 0.14309 0.07102 -0.12513 0.01397 0.03596 160 2PZ -0.08814 -0.09635 -0.10281 -0.02689 -0.17689 161 3S -0.01739 -0.86860 -0.19234 0.43032 0.92618 162 3PX 0.47080 0.19293 0.36278 -0.07163 0.31973 163 3PY -0.24988 0.62807 0.22255 0.04448 -0.22796 164 3PZ 0.18952 -0.20333 0.01529 0.08117 0.76398 165 4XX -0.01055 0.00207 -0.00607 0.01354 -0.00397 166 4YY -0.01629 0.00530 0.04128 -0.03102 0.00108 167 4ZZ -0.00291 0.00112 -0.00296 -0.01148 -0.01998 168 4XY 0.03046 0.01487 0.02984 0.00236 -0.00458 169 4XZ 0.01496 -0.01803 -0.02116 0.01821 0.00520 170 4YZ -0.02096 -0.01061 -0.01802 0.04237 -0.00445 171 21 H 1S 0.03626 0.09962 0.11273 -0.14690 0.02572 172 2S 0.10768 -0.30911 -0.20504 0.03953 0.19132 173 22 C 1S -0.01613 -0.05052 0.00896 -0.01030 0.00691 174 2S -0.03222 0.13121 0.21284 -0.22268 0.21480 175 2PX -0.40190 -0.11071 -0.19734 0.02907 0.18716 176 2PY -0.14298 0.07169 0.12484 -0.01559 0.03620 177 2PZ -0.08811 0.09585 -0.10324 -0.02793 0.17675 178 3S -0.01721 0.86737 -0.19740 0.43821 -0.92314 179 3PX 0.47083 -0.19077 0.36473 -0.06597 -0.31929 180 3PY 0.24953 0.62665 -0.22670 -0.04085 -0.22912 181 3PZ 0.18972 0.20320 0.01395 0.08749 -0.76371 182 4XX -0.01049 -0.00209 -0.00606 0.01341 0.00413 183 4YY -0.01635 -0.00503 0.04124 -0.03077 -0.00124 184 4ZZ -0.00290 -0.00116 -0.00297 -0.01173 0.01975 185 4XY -0.03045 0.01466 -0.02995 -0.00234 -0.00472 186 4XZ 0.01497 0.01790 -0.02126 0.01829 -0.00512 187 4YZ 0.02095 -0.01050 0.01806 -0.04230 -0.00483 188 23 H 1S 0.03625 -0.09892 0.11323 -0.14622 -0.02695 189 2S 0.10773 0.30745 -0.20676 0.04134 -0.19182 76 77 78 79 80 V V V V V Eigenvalues -- 0.57741 0.58339 0.60443 0.64147 0.65226 1 1 C 1S 0.00827 -0.00980 0.03062 0.00592 0.00884 2 2S -0.07979 0.11172 -0.14442 0.17240 0.06690 3 2PX 0.07958 -0.25031 0.10263 0.27550 0.31372 4 2PY -0.14597 0.11072 -0.00361 0.24123 0.06500 5 2PZ -0.00515 0.19083 -0.06379 0.15529 -0.23687 6 3S 0.20479 0.70202 0.25176 -0.77416 -0.13904 7 3PX -0.14751 0.13742 -0.19684 -0.27446 -0.48892 8 3PY 0.28690 0.33063 -0.19468 -1.08558 -0.21240 9 3PZ 0.01677 0.44951 -0.15076 -0.43973 0.34169 10 4XX -0.00364 -0.01468 0.01781 0.01074 -0.01085 11 4YY 0.01029 0.02461 -0.03896 -0.03040 0.01788 12 4ZZ 0.00057 0.00897 0.03844 0.03230 0.01250 13 4XY -0.00178 0.00488 -0.01607 0.01709 0.00574 14 4XZ -0.00742 -0.01850 -0.04755 0.04024 -0.01960 15 4YZ 0.00845 -0.01544 0.01421 0.02743 0.01694 16 2 H 1S 0.06150 0.05105 -0.07408 -0.09324 0.11690 17 2S 0.05068 0.15807 -0.01196 -0.42287 -0.07251 18 3 C 1S -0.01314 0.05059 -0.03043 -0.00345 -0.03093 19 2S -0.12294 0.01464 -0.19525 0.02951 0.13055 20 2PX 0.31952 -0.10180 -0.27702 0.13472 0.10174 21 2PY -0.15036 -0.14027 -0.18683 -0.06523 0.14927 22 2PZ 0.07934 -0.01283 -0.40553 0.02147 -0.00775 23 3S -0.00853 -0.77138 0.37898 0.49594 -0.24583 24 3PX -0.25844 -0.21497 0.30116 -0.02126 -0.09068 25 3PY 0.17379 0.35234 0.16716 0.14162 -0.13576 26 3PZ 0.00773 0.88748 0.40665 -0.36148 -0.06816 27 4XX 0.01119 -0.02984 0.00601 0.03243 0.02941 28 4YY -0.03060 0.03963 -0.04445 -0.01268 -0.03600 29 4ZZ -0.02248 0.03160 -0.04516 -0.00034 -0.01229 30 4XY 0.01596 0.00211 -0.03363 -0.00452 0.00280 31 4XZ 0.02253 -0.01763 0.06156 -0.05050 0.00275 32 4YZ -0.00237 0.00420 0.00186 0.04024 -0.01987 33 4 C 1S -0.01355 -0.05052 -0.03043 -0.00320 0.03097 34 2S -0.12348 -0.01347 -0.19527 0.02878 -0.13060 35 2PX 0.31966 0.09917 -0.27711 0.13455 -0.10230 36 2PY 0.14836 -0.14067 0.18700 0.06667 0.14879 37 2PZ 0.07981 0.01184 -0.40572 0.02185 0.00792 38 3S -0.00211 0.77188 0.37951 0.49858 0.24275 39 3PX -0.25660 0.21765 0.30115 -0.02089 0.09062 40 3PY -0.17133 0.35295 -0.16753 -0.14259 -0.13495 41 3PZ 0.00109 -0.88763 0.40674 -0.36257 0.06991 42 4XX 0.01143 0.02978 0.00598 0.03226 -0.02959 43 4YY -0.03108 -0.03948 -0.04446 -0.01232 0.03613 44 4ZZ -0.02269 -0.03135 -0.04513 -0.00028 0.01229 45 4XY -0.01597 0.00217 0.03360 0.00456 0.00277 46 4XZ 0.02273 0.01737 0.06159 -0.05061 -0.00252 47 4YZ 0.00241 0.00426 -0.00187 -0.04035 -0.01966 48 5 C 1S 0.00829 0.00985 0.03064 0.00588 -0.00889 49 2S -0.08062 -0.11110 -0.14449 0.17228 -0.06794 50 2PX 0.08108 0.25015 0.10238 0.27388 -0.31539 51 2PY 0.14639 0.10988 0.00368 -0.24116 0.06623 52 2PZ -0.00724 -0.19007 -0.06363 0.15702 0.23615 53 3S 0.19804 -0.70407 0.25185 -0.77496 0.14371 54 3PX -0.14807 -0.13658 -0.19619 -0.27134 0.49041 55 3PY -0.28311 0.33419 0.19487 1.08585 -0.21836 56 3PZ 0.01581 -0.45084 -0.15106 -0.44243 -0.33931 57 4XX -0.00346 0.01465 0.01781 0.01077 0.01080 58 4YY 0.01005 -0.02454 -0.03894 -0.03049 -0.01774 59 4ZZ 0.00041 -0.00898 0.03841 0.03224 -0.01271 60 4XY 0.00193 0.00473 0.01609 -0.01712 0.00580 61 4XZ -0.00716 0.01846 -0.04756 0.04037 0.01939 62 4YZ -0.00854 -0.01548 -0.01424 -0.02739 0.01711 63 6 H 1S 0.06061 -0.05061 -0.07402 -0.09389 -0.11641 64 2S 0.04924 -0.15945 -0.01214 -0.42279 0.07490 65 7 C 1S -0.00006 -0.00276 -0.01193 0.00243 0.03727 66 2S 0.03707 0.12841 0.05452 -0.08041 -0.24850 67 2PX -0.12241 -0.03878 -0.11893 0.21788 -0.04447 68 2PY 0.12106 0.05458 -0.14874 -0.17045 -0.47873 69 2PZ 0.05933 0.04750 0.08591 -0.21632 -0.01007 70 3S 0.05396 -0.53277 -0.03881 -0.02630 1.05646 71 3PX 0.14580 0.10689 0.21732 -0.52654 0.02517 72 3PY -0.25688 -0.55777 0.20117 0.54561 0.96004 73 3PZ -0.08502 -0.20748 -0.07985 0.59981 0.07169 74 4XX -0.01334 0.02269 0.01311 0.01330 0.00775 75 4YY 0.03285 -0.01110 -0.00052 -0.05634 0.04848 76 4ZZ -0.01165 0.00043 -0.01134 0.02603 -0.03004 77 4XY -0.01104 -0.01284 0.02701 0.05372 0.01226 78 4XZ -0.01643 0.01648 0.00452 0.02873 -0.02623 79 4YZ 0.01254 0.00760 -0.01786 -0.03213 -0.00859 80 8 H 1S -0.00697 -0.05020 -0.14252 0.07567 0.02137 81 2S -0.03295 -0.16424 0.03894 0.30301 0.15465 82 9 H 1S -0.03982 0.03072 -0.07824 0.09954 0.10742 83 2S 0.01163 -0.16759 -0.05696 0.19350 0.08418 84 10 C 1S -0.00003 0.00273 -0.01195 0.00223 -0.03728 85 2S 0.03570 -0.12863 0.05467 -0.07913 0.24889 86 2PX -0.12125 0.03927 -0.11907 0.21802 0.04313 87 2PY -0.12058 0.05673 0.14863 0.16777 -0.47961 88 2PZ 0.05851 -0.04816 0.08596 -0.21669 0.01114 89 3S 0.05980 0.53138 -0.03922 -0.03169 -1.05615 90 3PX 0.14293 -0.10764 0.21742 -0.52647 -0.02188 91 3PY 0.25273 -0.56182 -0.20141 -0.54122 0.96311 92 3PZ -0.08245 0.20891 -0.08001 0.60066 -0.07487 93 4XX -0.01355 -0.02258 0.01309 0.01327 -0.00780 94 4YY 0.03293 0.01064 -0.00053 -0.05662 -0.04818 95 4ZZ -0.01160 -0.00021 -0.01132 0.02621 0.02988 96 4XY 0.01096 -0.01288 -0.02700 -0.05366 0.01255 97 4XZ -0.01656 -0.01627 0.00454 0.02890 0.02608 98 4YZ -0.01246 0.00766 0.01786 0.03207 -0.00883 99 11 H 1S -0.00634 0.05061 -0.14244 0.07562 -0.02174 100 2S -0.03176 0.16491 0.03889 0.30248 -0.15649 101 12 H 1S -0.04024 -0.03014 -0.07826 0.09912 -0.10811 102 2S 0.01295 0.16741 -0.05685 0.19300 -0.08542 103 13 H 1S -0.04667 0.14656 -0.30766 -0.05677 -0.08619 104 2S -0.00808 -0.28298 0.04337 0.15388 0.00917 105 14 H 1S -0.04807 -0.14569 -0.30761 -0.05593 0.08663 106 2S -0.00621 0.28304 0.04345 0.15397 -0.00993 107 15 C 1S -0.01249 0.00006 -0.01154 -0.01154 0.00004 108 2S 0.04230 -0.00008 0.04498 0.01704 -0.00001 109 2PX 0.01585 -0.00018 0.04404 0.01699 -0.00005 110 2PY 0.00072 0.21119 -0.00013 -0.00035 -0.09592 111 2PZ -0.36567 0.00135 -0.04338 0.00075 -0.00005 112 3S 0.03330 -0.00044 0.05052 0.02889 -0.00019 113 3PX -0.27525 0.00144 -0.03816 -0.01023 0.00015 114 3PY -0.00157 -0.45161 0.00025 0.00060 0.13086 115 3PZ 1.29103 -0.00498 0.15887 0.20100 -0.00052 116 4XX 0.04969 -0.00019 -0.01283 -0.00078 0.00000 117 4YY -0.02526 0.00012 0.01310 0.03345 -0.00009 118 4ZZ -0.05577 0.00022 -0.00672 -0.03671 0.00011 119 4XY 0.00008 0.01619 0.00000 0.00005 0.02521 120 4XZ -0.03193 0.00015 -0.01736 -0.01471 0.00006 121 4YZ -0.00002 -0.00055 -0.00001 -0.00002 -0.00611 122 16 H 1S -0.01658 0.00018 -0.07618 -0.06287 0.00025 123 2S 0.00492 0.00017 0.06606 0.07341 -0.00011 124 17 H 1S -0.40200 0.00166 -0.09182 -0.21875 0.00071 125 2S -0.55103 0.00219 -0.05847 -0.05177 0.00007 126 18 O 1S -0.00125 -0.00387 0.00515 0.00492 -0.00862 127 2S -0.08889 0.08088 -0.05348 -0.11899 -0.04399 128 2PX -0.01839 -0.04943 -0.02241 -0.04609 -0.11191 129 2PY -0.00542 -0.07577 -0.00752 0.13858 -0.10051 130 2PZ -0.17013 0.08649 -0.00036 -0.05163 -0.06783 131 3S 0.25555 0.22141 0.10641 0.13040 0.58771 132 3PX -0.04832 0.14636 0.03016 -0.02206 0.20606 133 3PY 0.05177 0.03985 -0.05572 0.01741 0.08384 134 3PZ 0.01759 -0.21039 -0.00439 0.05302 -0.04345 135 4XX -0.03877 0.06600 0.00071 -0.03642 0.02562 136 4YY -0.01147 0.01180 -0.01603 -0.04076 -0.02542 137 4ZZ -0.02453 0.02219 -0.01629 -0.02946 -0.01938 138 4XY -0.01303 0.03520 -0.00560 -0.01752 0.00522 139 4XZ 0.01993 -0.05755 -0.01480 -0.00045 -0.03014 140 4YZ 0.02613 -0.02766 -0.00190 0.00664 -0.00987 141 19 O 1S -0.00122 0.00385 0.00516 0.00495 0.00859 142 2S -0.08939 -0.07998 -0.05335 -0.11871 0.04465 143 2PX -0.01793 0.04952 -0.02231 -0.04553 0.11205 144 2PY 0.00469 -0.07575 0.00744 -0.13909 -0.09969 145 2PZ -0.17087 -0.08506 -0.00032 -0.05136 0.06806 146 3S 0.25304 -0.22340 0.10591 0.12774 -0.58807 147 3PX -0.04973 -0.14591 0.03007 -0.02290 -0.20584 148 3PY -0.05135 0.04000 0.05573 -0.01717 0.08377 149 3PZ 0.01924 0.21009 -0.00444 0.05299 0.04302 150 4XX -0.03932 -0.06565 0.00074 -0.03655 -0.02539 151 4YY -0.01152 -0.01165 -0.01598 -0.04062 0.02565 152 4ZZ -0.02466 -0.02196 -0.01626 -0.02934 0.01953 153 4XY 0.01331 0.03508 0.00558 0.01752 0.00511 154 4XZ 0.02040 0.05735 -0.01479 -0.00032 0.03013 155 4YZ -0.02633 -0.02746 0.00190 -0.00664 -0.00981 156 20 C 1S -0.00509 -0.01883 -0.01927 -0.00344 -0.01562 157 2S -0.20445 -0.10971 -0.04276 -0.03421 -0.09950 158 2PX 0.23696 0.39662 -0.01101 -0.03367 0.21210 159 2PY 0.12456 -0.31766 0.14603 -0.16821 -0.17630 160 2PZ -0.07641 -0.15475 0.08176 0.01496 -0.12786 161 3S 0.02883 0.30742 -0.05209 0.41012 0.25274 162 3PX -0.44167 -1.05859 0.00785 0.04864 -0.67315 163 3PY -0.33484 0.37778 -0.28467 0.48636 0.48875 164 3PZ 0.07846 0.17459 -0.05254 -0.15526 0.40902 165 4XX -0.01876 0.03349 -0.00953 0.01655 0.03303 166 4YY -0.03872 -0.05513 -0.02142 0.02413 -0.03373 167 4ZZ 0.03300 0.01915 -0.01438 -0.03798 -0.00095 168 4XY -0.04567 -0.00243 -0.00039 -0.00160 -0.00177 169 4XZ 0.01875 -0.00203 0.00086 0.00603 -0.00507 170 4YZ -0.00045 0.01092 0.02297 0.05287 0.00669 171 21 H 1S -0.05607 -0.14301 -0.13385 -0.26210 -0.13175 172 2S 0.24055 0.01028 0.14436 -0.24927 0.01348 173 22 C 1S -0.00493 0.01890 -0.01929 -0.00339 0.01565 174 2S -0.20277 0.11175 -0.04261 -0.03381 0.09986 175 2PX 0.23417 -0.39858 -0.01109 -0.03429 -0.21215 176 2PY -0.12712 -0.31650 -0.14607 0.16716 -0.17727 177 2PZ -0.07482 0.15527 0.08163 0.01610 0.12785 178 3S 0.02397 -0.30805 -0.05180 0.41072 -0.25548 179 3PX -0.43413 1.06229 0.00785 0.05041 0.67333 180 3PY 0.33742 0.37483 0.28550 -0.48225 0.49171 181 3PZ 0.07531 -0.17522 -0.05249 -0.15766 -0.40842 182 4XX -0.01905 -0.03339 -0.00954 0.01638 -0.03316 183 4YY -0.03821 0.05553 -0.02140 0.02434 0.03360 184 4ZZ 0.03289 -0.01940 -0.01439 -0.03799 0.00120 185 4XY 0.04565 -0.00278 0.00040 0.00159 -0.00180 186 4XZ 0.01875 0.00184 0.00087 0.00604 0.00503 187 4YZ 0.00054 0.01098 -0.02296 -0.05283 0.00703 188 23 H 1S -0.05487 0.14357 -0.13392 -0.26152 0.13332 189 2S 0.23963 -0.01223 0.14460 -0.24852 -0.01213 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 0.02401 0.01020 0.01283 0.00825 0.00399 2 2S -0.21616 -0.01280 -0.15062 -0.17287 -0.07514 3 2PX -0.08449 -0.00012 -0.06691 -0.58907 -0.27641 4 2PY -0.17573 0.01289 -0.23187 0.08292 0.13601 5 2PZ -0.20791 0.05995 -0.01422 0.05950 -0.22584 6 3S 0.94961 0.32860 0.33837 0.47706 -0.20933 7 3PX 0.18173 -0.07942 0.55935 1.32539 0.56157 8 3PY 0.63510 0.05481 0.48429 -0.30618 -0.41700 9 3PZ -0.05294 -0.42208 0.15798 -0.51575 -0.02832 10 4XX -0.00013 -0.00203 -0.01488 0.02125 -0.01906 11 4YY 0.03200 0.00559 0.02522 -0.04982 0.01506 12 4ZZ -0.01361 0.00287 -0.00640 0.01242 -0.01162 13 4XY 0.01096 -0.02183 -0.01515 0.00442 -0.02594 14 4XZ -0.05938 -0.02624 0.00309 -0.00533 0.01225 15 4YZ -0.01186 0.02134 -0.00195 -0.01398 0.00994 16 2 H 1S 0.09459 0.12889 0.06131 -0.10127 0.14169 17 2S 0.06784 -0.01361 0.14068 -0.04819 -0.17940 18 3 C 1S -0.04792 0.01719 0.00208 0.00041 0.00889 19 2S 0.12625 0.06668 -0.05062 0.08153 0.02084 20 2PX -0.13528 -0.42344 -0.01437 0.13913 0.29255 21 2PY 0.19571 -0.08403 -0.03348 0.00061 -0.18693 22 2PZ -0.18963 -0.34875 -0.12008 0.07267 0.04992 23 3S -0.50314 -0.34831 -0.03311 0.34869 0.17475 24 3PX 0.29706 0.68433 -0.11915 -0.28085 -0.51437 25 3PY -0.44238 -0.31265 -0.07607 -0.07520 -0.01094 26 3PZ 0.28068 0.74999 0.29490 -0.35330 -0.54419 27 4XX 0.01645 -0.01182 0.00419 0.00199 -0.00640 28 4YY -0.04244 0.01024 -0.00548 0.01335 0.02424 29 4ZZ -0.01836 0.01508 0.00465 0.00433 0.00589 30 4XY 0.00513 0.00648 -0.00816 -0.00168 0.00696 31 4XZ 0.05783 0.00054 0.02506 -0.01222 -0.00594 32 4YZ -0.00052 -0.00246 -0.04824 0.04322 -0.01851 33 4 C 1S 0.04792 -0.01717 0.00213 0.00039 -0.00884 34 2S -0.12620 -0.06677 -0.05086 0.08165 -0.02115 35 2PX 0.13503 0.42296 -0.01481 0.14004 -0.29262 36 2PY 0.19555 -0.08436 0.03355 -0.00027 -0.18734 37 2PZ 0.18966 0.34858 -0.12021 0.07310 -0.04949 38 3S 0.50318 0.34805 -0.03198 0.34923 -0.17163 39 3PX -0.29662 -0.68386 -0.11826 -0.28206 0.51442 40 3PY -0.44195 -0.31193 0.07526 0.07538 -0.00979 41 3PZ -0.28071 -0.74943 0.29556 -0.35553 0.54252 42 4XX -0.01648 0.01179 0.00415 0.00200 0.00635 43 4YY 0.04247 -0.01022 -0.00549 0.01342 -0.02416 44 4ZZ 0.01835 -0.01508 0.00474 0.00428 -0.00586 45 4XY 0.00519 0.00653 0.00816 0.00168 0.00705 46 4XZ -0.05778 -0.00046 0.02504 -0.01223 0.00587 47 4YZ -0.00049 -0.00242 0.04821 -0.04318 -0.01869 48 5 C 1S -0.02399 -0.01020 0.01284 0.00823 -0.00399 49 2S 0.21578 0.01262 -0.15065 -0.17324 0.07420 50 2PX 0.08422 0.00046 -0.06672 -0.58967 0.27513 51 2PY -0.17560 0.01324 0.23170 -0.08313 0.13594 52 2PZ 0.20806 -0.05973 -0.01346 0.05860 0.22750 53 3S -0.94838 -0.32779 0.33851 0.47655 0.21103 54 3PX -0.18130 0.07881 0.55833 1.32622 -0.55835 55 3PY 0.63445 0.05357 -0.48362 0.30721 -0.41630 56 3PZ 0.05257 0.42216 0.15710 -0.51548 0.02330 57 4XX 0.00014 0.00201 -0.01481 0.02117 0.01916 58 4YY -0.03200 -0.00557 0.02517 -0.04984 -0.01522 59 4ZZ 0.01357 -0.00287 -0.00640 0.01240 0.01159 60 4XY 0.01093 -0.02181 0.01518 -0.00439 -0.02597 61 4XZ 0.05931 0.02623 0.00312 -0.00530 -0.01216 62 4YZ -0.01186 0.02136 0.00201 0.01393 0.01008 63 6 H 1S -0.09449 -0.12884 0.06114 -0.10109 -0.14219 64 2S -0.06759 0.01392 0.14040 -0.04861 0.17930 65 7 C 1S -0.01884 0.01042 0.00187 -0.02449 0.00052 66 2S 0.30524 -0.11415 -0.05933 0.09946 -0.01191 67 2PX -0.32430 0.02065 0.16807 -0.09235 0.15437 68 2PY 0.22221 -0.36834 -0.08644 -0.30758 -0.06351 69 2PZ 0.23398 0.01318 0.22214 0.10682 -0.05417 70 3S -1.05011 0.44199 -0.33564 -0.94812 0.02175 71 3PX 1.12501 -0.10552 -0.27891 0.30547 -0.56226 72 3PY -0.74547 1.11275 0.20284 0.71179 0.54494 73 3PZ -0.84681 0.13619 -0.55220 -0.31728 0.28072 74 4XX 0.01826 -0.02767 0.02103 -0.03596 -0.01831 75 4YY -0.01637 0.03552 -0.02759 -0.01592 0.00879 76 4ZZ 0.00352 -0.00771 -0.02025 0.01856 0.01281 77 4XY -0.00296 0.00324 -0.06719 0.01658 -0.00228 78 4XZ -0.01609 0.01566 0.03799 0.04072 0.01627 79 4YZ 0.00440 0.00230 -0.03283 0.03013 0.00472 80 8 H 1S -0.11345 0.09430 -0.09634 0.00714 0.15113 81 2S -0.30012 0.23424 -0.06159 -0.07241 0.18955 82 9 H 1S -0.13501 0.07035 0.29518 -0.21742 0.00687 83 2S -0.30574 0.21106 0.00997 0.11380 0.27787 84 10 C 1S 0.01882 -0.01041 0.00185 -0.02448 -0.00062 85 2S -0.30512 0.11414 -0.05937 0.09940 0.01195 86 2PX 0.32371 -0.02070 0.16811 -0.09186 -0.15532 87 2PY 0.22232 -0.36848 0.08642 0.30751 -0.06251 88 2PZ -0.23366 -0.01299 0.22233 0.10673 0.05423 89 3S 1.04976 -0.44157 -0.33486 -0.94805 -0.02464 90 3PX -1.12357 0.10572 -0.27955 0.30411 0.56510 91 3PY -0.74550 1.11334 -0.20284 -0.71222 0.54284 92 3PZ 0.84635 -0.13656 -0.55211 -0.31687 -0.28119 93 4XX -0.01825 0.02768 0.02109 -0.03597 0.01816 94 4YY 0.01640 -0.03549 -0.02761 -0.01591 -0.00884 95 4ZZ -0.00356 0.00768 -0.02029 0.01856 -0.01277 96 4XY -0.00291 0.00332 0.06720 -0.01661 -0.00225 97 4XZ 0.01609 -0.01569 0.03800 0.04074 -0.01617 98 4YZ 0.00432 0.00232 0.03282 -0.03015 0.00451 99 11 H 1S 0.11346 -0.09452 -0.09653 0.00753 -0.15127 100 2S 0.29974 -0.23445 -0.06155 -0.07212 -0.18981 101 12 H 1S 0.13470 -0.07016 0.29527 -0.21762 -0.00776 102 2S 0.30537 -0.21134 0.00997 0.11429 -0.27850 103 13 H 1S -0.19279 0.06069 0.03735 -0.02398 0.10152 104 2S 0.10336 -0.21490 -0.22889 0.13281 0.00980 105 14 H 1S 0.19286 -0.06069 0.03744 -0.02389 -0.10142 106 2S -0.10337 0.21454 -0.22897 0.13324 -0.00938 107 15 C 1S 0.00002 0.00001 -0.00804 -0.00979 0.00003 108 2S 0.00007 -0.00003 -0.17578 0.05904 0.00013 109 2PX -0.00003 -0.00003 0.03549 0.02056 0.00006 110 2PY -0.02561 0.15672 -0.00004 0.00007 -0.04684 111 2PZ -0.00003 -0.00001 0.13602 0.09843 -0.00004 112 3S -0.00029 -0.00003 0.39052 -0.09053 -0.00043 113 3PX 0.00020 -0.00005 -0.34299 -0.07448 0.00009 114 3PY -0.00624 -0.33066 0.00013 -0.00021 0.17255 115 3PZ -0.00025 -0.00001 -0.20079 -0.02307 0.00016 116 4XX 0.00000 0.00001 -0.00917 0.02995 0.00011 117 4YY -0.00002 -0.00002 0.00407 0.01141 -0.00003 118 4ZZ 0.00004 0.00001 -0.01043 -0.04309 -0.00004 119 4XY 0.00624 -0.01327 0.00000 0.00001 -0.01782 120 4XZ 0.00004 -0.00001 -0.04743 -0.00207 0.00006 121 4YZ 0.00033 0.01483 -0.00002 -0.00001 -0.00851 122 16 H 1S 0.00017 0.00002 -0.23678 -0.00112 0.00057 123 2S 0.00006 -0.00007 -0.23369 -0.07886 -0.00024 124 17 H 1S 0.00027 0.00008 -0.12334 -0.21941 -0.00003 125 2S 0.00012 0.00003 0.10968 0.14264 0.00013 126 18 O 1S -0.00284 0.00803 0.01357 0.00479 0.00538 127 2S 0.07393 0.11227 -0.04404 0.00414 0.05543 128 2PX 0.02411 0.14144 0.19706 0.06811 0.06864 129 2PY -0.03397 0.08516 0.15267 0.00110 -0.00236 130 2PZ -0.02819 0.14834 0.09268 0.02192 0.02082 131 3S -0.21127 -0.64500 -0.49839 -0.15829 -0.46564 132 3PX -0.01328 -0.16322 -0.30114 -0.13357 -0.18178 133 3PY -0.06059 -0.12986 -0.18753 0.01663 -0.11576 134 3PZ 0.02647 -0.03781 0.03235 0.06055 0.12431 135 4XX 0.03081 0.01850 -0.06100 -0.01373 0.01538 136 4YY 0.00657 0.03780 -0.00686 0.00308 -0.00720 137 4ZZ 0.01128 0.02580 0.00999 0.01752 0.03419 138 4XY -0.00702 0.00035 -0.01213 0.00898 -0.02102 139 4XZ 0.00123 0.00498 0.03458 -0.00434 0.02191 140 4YZ 0.01541 0.00611 0.00546 0.01981 0.03990 141 19 O 1S 0.00282 -0.00804 0.01357 0.00480 -0.00540 142 2S -0.07373 -0.11214 -0.04412 0.00411 -0.05509 143 2PX -0.02423 -0.14141 0.19711 0.06813 -0.06895 144 2PY -0.03368 0.08526 -0.15275 -0.00110 -0.00204 145 2PZ 0.02823 -0.14821 0.09279 0.02184 -0.02089 146 3S 0.21153 0.64479 -0.49811 -0.15842 0.46555 147 3PX 0.01357 0.16326 -0.30105 -0.13371 0.18206 148 3PY -0.06081 -0.12982 0.18756 -0.01655 -0.11610 149 3PZ -0.02658 0.03779 0.03205 0.06078 -0.12425 150 4XX -0.03072 -0.01850 -0.06105 -0.01368 -0.01532 151 4YY -0.00652 -0.03775 -0.00685 0.00304 0.00731 152 4ZZ -0.01125 -0.02577 0.00995 0.01752 -0.03405 153 4XY -0.00706 0.00034 0.01212 -0.00895 -0.02106 154 4XZ -0.00128 -0.00499 0.03457 -0.00427 -0.02196 155 4YZ 0.01542 0.00612 -0.00539 -0.01988 0.03988 156 20 C 1S -0.00393 0.00900 0.00050 -0.01499 0.00034 157 2S 0.11138 0.00380 -0.28674 -0.17726 0.35642 158 2PX -0.14420 -0.22366 0.07399 0.07269 -0.31193 159 2PY -0.22097 -0.03592 -0.16682 -0.03627 -0.40489 160 2PZ -0.08117 -0.01091 -0.25408 0.15429 -0.18302 161 3S -0.90031 -0.32599 0.83603 0.70779 -2.01406 162 3PX 0.39332 0.74824 -0.34164 -0.03135 0.97968 163 3PY 1.01508 0.13591 0.47583 0.30113 1.27360 164 3PZ -0.22799 -0.23766 0.52230 -0.06710 -0.13450 165 4XX 0.03939 -0.02214 0.04074 0.00740 0.02626 166 4YY -0.04291 -0.00877 -0.00943 -0.01587 -0.05913 167 4ZZ 0.00583 0.01290 -0.04713 -0.01617 0.01607 168 4XY 0.00669 0.00320 -0.03756 -0.01208 0.01493 169 4XZ 0.01701 0.01972 -0.00767 0.00607 -0.00694 170 4YZ 0.00843 -0.00547 -0.00225 0.00770 -0.00120 171 21 H 1S -0.14032 0.10098 0.01229 -0.08941 -0.01493 172 2S -0.38814 -0.17491 -0.08851 -0.20410 -0.29072 173 22 C 1S 0.00394 -0.00900 0.00050 -0.01501 -0.00036 174 2S -0.11109 -0.00393 -0.28717 -0.17649 -0.35672 175 2PX 0.14391 0.22365 0.07422 0.07217 0.31183 176 2PY -0.22113 -0.03606 0.16643 0.03697 -0.40512 177 2PZ 0.08106 0.01057 -0.25364 0.15352 0.18300 178 3S 0.89928 0.32546 0.83765 0.70466 2.01429 179 3PX -0.39301 -0.74865 -0.34211 -0.03029 -0.97978 180 3PY 1.01556 0.13635 -0.47541 -0.30305 1.27376 181 3PZ 0.22794 0.23812 0.52225 -0.06592 0.13428 182 4XX -0.03944 0.02216 0.04064 0.00753 -0.02616 183 4YY 0.04290 0.00873 -0.00938 -0.01595 0.05904 184 4ZZ -0.00577 -0.01293 -0.04714 -0.01616 -0.01608 185 4XY 0.00665 0.00319 0.03760 0.01205 0.01479 186 4XZ -0.01700 -0.01972 -0.00767 0.00609 0.00712 187 4YZ 0.00850 -0.00546 0.00228 -0.00773 -0.00136 188 23 H 1S 0.14068 -0.10093 0.01253 -0.08970 0.01443 189 2S 0.38806 0.17527 -0.08839 -0.20375 0.29072 86 87 88 89 90 V V V V V Eigenvalues -- 0.77437 0.77590 0.80107 0.81624 0.83723 1 1 C 1S 0.01089 -0.00134 -0.01671 -0.00064 0.00625 2 2S 0.09197 -0.08388 0.12651 0.01026 -0.10629 3 2PX 0.02806 -0.08313 0.32181 -0.02367 0.06069 4 2PY 0.22333 -0.17922 0.07899 -0.12069 -0.25026 5 2PZ -0.47330 -0.36106 0.18680 0.04948 -0.05406 6 3S 0.06714 0.69011 -0.48135 -0.06315 0.13399 7 3PX -0.29941 0.06359 -1.31937 -0.10511 -0.23746 8 3PY -0.46198 0.78067 -0.00485 0.28860 0.44169 9 3PZ 1.02046 1.07653 -0.05844 0.12423 0.47102 10 4XX -0.01687 -0.01431 -0.03166 0.00064 0.00495 11 4YY 0.00621 0.00634 0.03083 0.00933 0.00694 12 4ZZ 0.02846 0.02285 -0.01153 -0.00723 -0.00238 13 4XY -0.00319 0.00162 -0.01624 0.00782 0.00087 14 4XZ -0.02533 0.00068 0.02040 -0.00394 0.00057 15 4YZ 0.03544 0.03400 0.00246 0.00094 -0.00488 16 2 H 1S 0.12381 0.01985 0.00259 -0.02866 -0.05644 17 2S -0.25479 0.34079 -0.11462 0.16089 0.22861 18 3 C 1S -0.02442 -0.00728 0.01747 0.00499 -0.00808 19 2S 0.25999 0.15413 -0.02646 -0.09605 0.09708 20 2PX 0.16779 0.05059 -0.07202 0.04893 -0.01121 21 2PY -0.22501 -0.08924 0.22535 -0.00313 -0.16375 22 2PZ -0.06831 -0.17924 -0.02992 0.06295 0.17666 23 3S -0.92725 -1.04158 -0.72147 -0.09123 -0.75144 24 3PX -0.23726 -0.31731 0.24960 -0.04845 0.01018 25 3PY 0.62332 0.29665 -0.76185 0.06263 0.36582 26 3PZ 0.09945 0.58600 0.72036 0.00188 -0.09546 27 4XX 0.02890 0.02147 0.00575 0.00484 0.03055 28 4YY -0.00480 0.00636 -0.03664 -0.01360 0.00244 29 4ZZ -0.01563 -0.03189 0.02471 -0.00333 -0.01755 30 4XY 0.02317 0.02829 -0.00230 0.01456 0.01640 31 4XZ 0.00726 -0.00819 -0.01956 -0.00605 0.00750 32 4YZ -0.01103 -0.07139 -0.00014 -0.00717 -0.01166 33 4 C 1S -0.02445 -0.00732 -0.01743 0.00498 -0.00804 34 2S 0.25994 0.15413 0.02616 -0.09572 0.09686 35 2PX 0.16733 0.05041 0.07204 0.04910 -0.01089 36 2PY 0.22481 0.08870 0.22525 0.00247 0.16462 37 2PZ -0.06788 -0.17890 0.03003 0.06310 0.17739 38 3S -0.92614 -1.04150 0.72196 -0.09384 -0.74898 39 3PX -0.23590 -0.31736 -0.24927 -0.04954 0.00955 40 3PY -0.62407 -0.29640 -0.76172 -0.06061 -0.36672 41 3PZ 0.09809 0.58534 -0.72079 0.00255 -0.09809 42 4XX 0.02890 0.02146 -0.00577 0.00489 0.03054 43 4YY -0.00482 0.00623 0.03658 -0.01368 0.00259 44 4ZZ -0.01563 -0.03179 -0.02461 -0.00331 -0.01759 45 4XY -0.02318 -0.02829 -0.00240 -0.01453 -0.01637 46 4XZ 0.00726 -0.00819 0.01954 -0.00604 0.00766 47 4YZ 0.01098 0.07138 -0.00007 0.00713 0.01157 48 5 C 1S 0.01087 -0.00138 0.01671 -0.00066 0.00625 49 2S 0.09257 -0.08398 -0.12679 0.01037 -0.10622 50 2PX 0.02862 -0.08312 -0.32172 -0.02376 0.05969 51 2PY -0.22277 0.17925 0.07884 0.12123 0.25114 52 2PZ -0.47311 -0.36070 -0.18653 0.04982 -0.05373 53 3S 0.06481 0.69012 0.48221 -0.06206 0.13576 54 3PX -0.30085 0.06306 1.31824 -0.10388 -0.23202 55 3PY 0.46156 -0.78076 -0.00394 -0.29086 -0.44324 56 3PZ 1.02061 1.07620 0.05784 0.12399 0.46742 57 4XX -0.01676 -0.01435 0.03169 0.00065 0.00519 58 4YY 0.00616 0.00635 -0.03081 0.00930 0.00665 59 4ZZ 0.02844 0.02279 0.01144 -0.00715 -0.00223 60 4XY 0.00313 -0.00161 -0.01621 -0.00781 -0.00081 61 4XZ -0.02536 0.00069 -0.02043 -0.00392 0.00045 62 4YZ -0.03545 -0.03394 0.00245 -0.00088 0.00504 63 6 H 1S 0.12323 0.01962 -0.00248 -0.02898 -0.05707 64 2S -0.25437 0.34054 0.11373 0.16233 0.23078 65 7 C 1S 0.01174 0.00944 -0.00098 -0.00946 -0.00570 66 2S 0.12266 -0.00069 0.00293 -0.09014 -0.16393 67 2PX 0.11689 0.03533 0.05212 -0.14417 -0.13825 68 2PY 0.07521 0.10650 0.24758 0.03200 0.04955 69 2PZ -0.01764 0.06468 -0.38571 -0.05158 -0.04837 70 3S 0.16386 0.15671 -0.06954 0.44622 0.68385 71 3PX -0.52468 -0.12031 -0.43152 0.35607 0.32539 72 3PY -0.05969 -0.28223 -1.12811 -0.28635 -0.39365 73 3PZ 0.18146 -0.27380 1.28888 0.05036 -0.03366 74 4XX 0.00893 -0.00265 0.05175 -0.01197 -0.00903 75 4YY 0.01117 0.00945 -0.02222 0.01219 0.00536 76 4ZZ 0.02028 0.00251 -0.02575 -0.01600 -0.01822 77 4XY 0.03915 -0.02415 -0.00046 -0.00085 -0.02330 78 4XZ -0.01468 0.00078 -0.00196 -0.02260 -0.02917 79 4YZ -0.02344 -0.00564 -0.01035 0.02477 0.02090 80 8 H 1S 0.11218 0.06562 -0.19498 -0.06237 -0.06521 81 2S 0.13500 -0.17685 0.55941 -0.11369 -0.20656 82 9 H 1S 0.04133 0.10049 0.19409 -0.16087 -0.10016 83 2S 0.26967 -0.00811 -0.37514 -0.21406 -0.28199 84 10 C 1S 0.01173 0.00944 0.00095 -0.00946 -0.00573 85 2S 0.12265 -0.00082 -0.00289 -0.09007 -0.16304 86 2PX 0.11662 0.03555 -0.05213 -0.14412 -0.13948 87 2PY -0.07547 -0.10664 0.24759 -0.03179 -0.04807 88 2PZ -0.01798 0.06500 0.38551 -0.05117 -0.04889 89 3S 0.16456 0.15698 0.07008 0.44517 0.68182 90 3PX -0.52371 -0.12095 0.43109 0.35631 0.33060 91 3PY 0.06106 0.28309 -1.12780 0.28591 0.38694 92 3PZ 0.18256 -0.27450 -1.28864 0.04824 -0.03474 93 4XX 0.00891 -0.00260 -0.05173 -0.01195 -0.00904 94 4YY 0.01115 0.00942 0.02225 0.01221 0.00553 95 4ZZ 0.02033 0.00247 0.02570 -0.01606 -0.01830 96 4XY -0.03918 0.02416 -0.00041 0.00085 0.02330 97 4XZ -0.01478 0.00080 0.00198 -0.02253 -0.02909 98 4YZ 0.02348 0.00564 -0.01021 -0.02475 -0.02083 99 11 H 1S 0.11196 0.06544 0.19436 -0.06256 -0.06586 100 2S 0.13498 -0.17737 -0.55859 -0.11432 -0.20474 101 12 H 1S 0.04109 0.10060 -0.19395 -0.16066 -0.10010 102 2S 0.26917 -0.00811 0.37467 -0.21384 -0.28294 103 13 H 1S -0.12606 0.09902 0.01202 0.07988 -0.05148 104 2S 0.21673 -0.27749 -0.47071 -0.04714 0.24504 105 14 H 1S -0.12629 0.09885 -0.01150 0.07977 -0.05177 106 2S 0.21762 -0.27746 0.47037 -0.04771 0.24654 107 15 C 1S -0.03699 0.03284 0.00001 -0.04439 -0.01010 108 2S 0.09012 0.36756 -0.00016 0.18673 0.25907 109 2PX 0.10225 -0.13153 -0.00001 -0.40366 0.46638 110 2PY 0.00002 -0.00009 -0.00183 -0.00007 0.00020 111 2PZ 0.28209 -0.29136 -0.00011 -0.24110 0.61849 112 3S -0.09691 -0.79136 0.00038 -0.18263 -0.41834 113 3PX -0.51214 0.79540 -0.00003 0.87822 -0.94542 114 3PY 0.00002 0.00025 -0.06146 0.00007 -0.00045 115 3PZ -0.51494 0.54696 0.00019 0.22984 -1.56821 116 4XX -0.04807 0.01631 -0.00001 -0.17688 0.04116 117 4YY -0.00650 0.08771 -0.00002 0.08526 0.07738 118 4ZZ 0.00397 -0.00015 0.00003 0.07110 -0.08777 119 4XY -0.00003 -0.00002 -0.00575 -0.00003 0.00002 120 4XZ -0.02917 0.04694 -0.00002 -0.00922 0.03470 121 4YZ -0.00001 -0.00001 0.01288 0.00000 0.00000 122 16 H 1S -0.36637 0.26474 -0.00001 -0.82223 0.20572 123 2S -0.11891 0.65265 -0.00003 1.32502 -0.97131 124 17 H 1S -0.18371 0.16785 0.00015 0.12874 -0.42540 125 2S 0.36799 -0.25480 -0.00033 -0.42701 1.57420 126 18 O 1S -0.00193 0.00519 -0.00411 0.00605 0.00173 127 2S -0.07955 0.16147 -0.00743 -0.16451 -0.03599 128 2PX 0.13068 -0.11904 -0.01509 0.15485 -0.04792 129 2PY -0.08030 0.13593 0.02938 0.11739 0.08022 130 2PZ -0.03087 0.07562 0.00025 -0.04281 -0.06268 131 3S 0.22164 -0.26637 0.00337 0.32492 0.21085 132 3PX -0.02101 -0.04651 0.10995 -0.12577 0.21486 133 3PY 0.10031 0.02773 -0.13133 -0.14164 -0.05985 134 3PZ 0.08939 -0.06053 -0.01636 -0.04931 0.14536 135 4XX -0.00835 0.06767 0.01154 0.02255 0.00461 136 4YY -0.01849 0.03055 -0.03827 -0.09662 -0.04732 137 4ZZ -0.04047 0.05588 0.00344 -0.06825 0.01810 138 4XY 0.00797 -0.03417 -0.03140 -0.03381 -0.00152 139 4XZ 0.00211 -0.03930 0.00104 -0.02772 -0.04168 140 4YZ -0.00453 0.03860 0.00442 -0.02096 0.03136 141 19 O 1S -0.00193 0.00518 0.00411 0.00605 0.00176 142 2S -0.07982 0.16125 0.00732 -0.16453 -0.03555 143 2PX 0.13046 -0.11918 0.01491 0.15485 -0.04795 144 2PY 0.08029 -0.13600 0.02926 -0.11738 -0.08015 145 2PZ -0.03097 0.07565 -0.00032 -0.04277 -0.06299 146 3S 0.22298 -0.26498 -0.00302 0.32503 0.20802 147 3PX -0.02060 -0.04599 -0.10967 -0.12582 0.21392 148 3PY -0.10059 -0.02808 -0.13127 0.14161 0.06061 149 3PZ 0.08913 -0.06064 0.01622 -0.04931 0.14543 150 4XX -0.00844 0.06762 -0.01154 0.02251 0.00468 151 4YY -0.01847 0.03053 0.03825 -0.09662 -0.04728 152 4ZZ -0.04060 0.05578 -0.00352 -0.06824 0.01834 153 4XY -0.00804 0.03412 -0.03139 0.03385 0.00167 154 4XZ 0.00207 -0.03932 -0.00100 -0.02776 -0.04168 155 4YZ 0.00465 -0.03856 0.00446 0.02095 -0.03141 156 20 C 1S 0.00510 -0.01303 -0.00825 0.01230 0.00460 157 2S 0.07288 0.12219 0.06699 0.16288 0.19069 158 2PX 0.07983 -0.00557 -0.14336 -0.25818 -0.23803 159 2PY -0.02580 -0.17961 -0.44409 -0.03596 -0.01077 160 2PZ 0.16066 0.23364 0.09851 0.02022 -0.10176 161 3S 0.03108 0.43045 -0.92837 -0.27501 -0.47064 162 3PX 0.07744 0.06093 0.57628 0.42574 0.36187 163 3PY 0.01644 0.66878 1.69071 0.04615 -0.06084 164 3PZ -0.12093 -0.35806 -0.04367 -0.16208 0.06500 165 4XX -0.01772 -0.03214 0.01424 -0.00986 0.00427 166 4YY 0.01133 0.04303 -0.07160 0.01539 0.02237 167 4ZZ 0.02128 -0.02048 0.02401 0.02569 -0.01016 168 4XY 0.01151 -0.06281 0.00626 -0.03566 -0.03158 169 4XZ -0.04540 0.03660 -0.01438 -0.02789 0.02196 170 4YZ -0.04005 0.02977 -0.01859 0.03863 0.04574 171 21 H 1S 0.24999 -0.25408 0.16921 -0.06705 -0.13997 172 2S -0.22959 -0.17586 -0.64241 0.03311 0.36267 173 22 C 1S 0.00512 -0.01305 0.00826 0.01230 0.00469 174 2S 0.07151 0.12208 -0.06687 0.16281 0.19006 175 2PX 0.08066 -0.00519 0.14342 -0.25809 -0.23837 176 2PY 0.02429 0.17898 -0.44408 0.03617 0.01217 177 2PZ 0.16122 0.23306 -0.09882 0.02036 -0.09935 178 3S 0.03790 0.43362 0.92724 -0.27457 -0.47462 179 3PX 0.07495 0.05884 -0.57674 0.42561 0.36495 180 3PY -0.01192 -0.66530 1.69118 -0.04597 0.05334 181 3PZ -0.12091 -0.35537 0.04371 -0.16232 0.05573 182 4XX -0.01781 -0.03215 -0.01429 -0.00993 0.00418 183 4YY 0.01154 0.04318 0.07162 0.01538 0.02213 184 4ZZ 0.02121 -0.02051 -0.02401 0.02574 -0.01014 185 4XY -0.01147 0.06279 0.00617 0.03563 0.03151 186 4XZ -0.04534 0.03658 0.01434 -0.02791 0.02191 187 4YZ 0.04002 -0.02979 -0.01863 -0.03862 -0.04567 188 23 H 1S 0.24995 -0.25400 -0.16915 -0.06670 -0.13906 189 2S -0.22868 -0.17347 0.64247 0.03277 0.35505 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 0.00850 -0.01083 0.01070 0.02334 0.00773 2 2S -0.02676 -0.05819 -0.00470 -0.26394 -0.00285 3 2PX -0.18813 -0.15302 0.20956 -0.00097 0.01642 4 2PY -0.09297 0.06595 0.30491 0.24796 -0.03347 5 2PZ 0.01986 -0.06354 -0.12700 -0.06595 -0.11124 6 3S 0.45836 0.49028 -1.24184 0.78360 0.49502 7 3PX 0.93027 0.21723 -1.18684 -0.15209 -0.13833 8 3PY 0.11702 0.02176 -1.40459 -0.26418 0.05420 9 3PZ -0.75364 0.08228 0.04288 0.06889 0.56085 10 4XX 0.03809 -0.01292 0.01484 -0.05295 0.03597 11 4YY -0.03421 -0.01108 -0.00164 0.08055 -0.01340 12 4ZZ 0.01411 0.01280 -0.04052 -0.04454 0.00508 13 4XY -0.00647 -0.00732 0.03060 0.00719 -0.03775 14 4XZ -0.02548 -0.00218 0.00284 0.00705 -0.03319 15 4YZ -0.00597 -0.00126 -0.00355 0.04474 0.02226 16 2 H 1S -0.05382 -0.02773 0.20551 0.28685 -0.05889 17 2S 0.18815 -0.02809 -0.78804 -0.71153 0.05547 18 3 C 1S 0.01837 0.01341 -0.00782 0.02047 0.01657 19 2S -0.19488 -0.08910 -0.15408 -0.21150 0.06167 20 2PX 0.12863 0.08545 -0.29900 0.19229 0.23372 21 2PY -0.16630 0.11434 -0.49687 0.14691 0.02146 22 2PZ -0.07576 -0.07142 0.25603 -0.41140 -0.20670 23 3S 0.76776 -0.08067 1.91352 -0.15076 -0.54525 24 3PX -0.30121 -0.31216 1.40135 -0.62399 -0.34808 25 3PY -0.04578 -0.20813 1.98344 -0.86784 0.19003 26 3PZ 0.08179 0.31268 -1.51868 1.23372 0.58842 27 4XX -0.00917 0.01273 -0.01470 -0.01393 -0.02984 28 4YY 0.01821 -0.01815 0.06958 -0.04322 -0.00037 29 4ZZ -0.01476 -0.00026 -0.02304 0.00727 0.04119 30 4XY -0.00055 0.02224 0.01079 0.01864 0.03579 31 4XZ 0.01847 -0.03038 0.00700 -0.03308 0.01051 32 4YZ 0.00780 -0.01769 -0.00724 -0.04293 -0.06213 33 4 C 1S -0.01844 0.01200 0.00982 -0.02084 0.01606 34 2S 0.19519 -0.11230 0.13800 0.20950 0.06729 35 2PX -0.12938 0.03671 0.30864 -0.19791 0.22907 36 2PY -0.16583 -0.03507 -0.50850 0.14688 -0.01875 37 2PZ 0.07698 -0.02951 -0.26400 0.41578 -0.19682 38 3S -0.76732 0.22356 -1.90136 0.16580 -0.54609 39 3PX 0.30270 -0.08478 -1.43258 0.63212 -0.33379 40 3PY -0.04552 -0.10643 1.99030 -0.86200 -0.20840 41 3PZ -0.08422 0.06561 1.54791 -1.24750 0.56039 42 4XX 0.00930 0.01025 0.01661 0.01461 -0.02948 43 4YY -0.01814 -0.00702 -0.07166 0.04321 0.00052 44 4ZZ 0.01464 -0.00377 0.02271 -0.00829 0.04110 45 4XY -0.00037 -0.02368 0.00713 0.01952 -0.03533 46 4XZ -0.01838 -0.02905 -0.01179 0.03276 0.01123 47 4YZ 0.00759 0.01864 -0.00449 -0.04440 0.06105 48 5 C 1S -0.00846 -0.00900 -0.01227 -0.02353 0.00711 49 2S 0.02725 -0.05841 -0.00486 0.26387 0.00403 50 2PX 0.18893 -0.11754 -0.23108 0.00043 0.01678 51 2PY -0.09225 -0.11433 0.28953 0.24629 0.03989 52 2PZ -0.01942 -0.08247 0.11560 0.06878 -0.10944 53 3S -0.46227 0.28434 1.30382 -0.79491 0.47548 54 3PX -0.93089 0.02423 1.20565 0.15598 -0.13657 55 3PY 0.11627 0.20400 -1.38730 -0.26098 -0.06340 56 3PZ 0.75253 0.08737 -0.03103 -0.08338 0.56029 57 4XX -0.03816 -0.01062 -0.01671 0.05206 0.03717 58 4YY 0.03437 -0.01100 -0.00017 -0.08032 -0.01528 59 4ZZ -0.01413 0.00608 0.04196 0.04446 0.00617 60 4XY -0.00657 0.00230 0.03133 0.00622 0.03792 61 4XZ 0.02554 -0.00157 -0.00309 -0.00624 -0.03331 62 4YZ -0.00581 0.00183 -0.00335 0.04517 -0.02122 63 6 H 1S 0.05396 0.00570 -0.20701 -0.28528 -0.06603 64 2S -0.18766 -0.15512 0.77150 0.70885 0.07407 65 7 C 1S -0.00843 -0.00547 0.00672 -0.00101 -0.01045 66 2S 0.17211 0.13510 -0.02997 -0.06835 0.47013 67 2PX -0.36198 -0.31169 -0.09910 -0.19313 0.19968 68 2PY -0.23840 -0.06400 0.11404 0.12146 -0.15882 69 2PZ -0.30776 -0.48225 -0.27002 -0.20190 -0.01418 70 3S -0.37879 -0.40174 0.68365 0.01847 -0.80295 71 3PX 1.36955 0.43994 0.01903 0.48644 -0.42928 72 3PY 1.23243 0.20452 -0.62027 -0.38016 0.23921 73 3PZ 0.50078 0.64092 1.26390 0.81854 0.10914 74 4XX -0.00026 0.06094 -0.01608 0.00392 -0.02233 75 4YY 0.03036 0.01503 -0.01364 -0.01473 0.07216 76 4ZZ -0.01536 -0.06419 0.05105 -0.00327 0.02018 77 4XY -0.00366 -0.05303 -0.00639 -0.02059 0.07828 78 4XZ 0.01025 0.03302 -0.05764 0.00560 -0.00493 79 4YZ -0.01197 -0.10465 -0.00324 0.00705 -0.02510 80 8 H 1S -0.14525 -0.45336 0.06969 0.00109 -0.04814 81 2S 0.74850 1.01935 0.31927 0.42130 0.27069 82 9 H 1S 0.02103 0.37630 -0.10730 0.08885 -0.32977 83 2S -0.52077 -0.74636 -0.29270 -0.62939 0.73042 84 10 C 1S 0.00847 -0.00432 -0.00750 0.00126 -0.01040 85 2S -0.17358 0.12805 0.05091 0.05770 0.47145 86 2PX 0.36200 -0.32332 0.04857 0.18862 0.20496 87 2PY -0.23904 0.04466 0.12265 0.11788 0.16122 88 2PZ 0.30811 -0.51869 0.19037 0.20177 -0.00903 89 3S 0.38254 -0.28651 -0.73845 -0.00141 -0.80383 90 3PX -1.36875 0.43568 0.04987 -0.47705 -0.44288 91 3PY 1.23424 -0.10162 -0.64492 -0.37549 -0.24509 92 3PZ -0.50092 0.83394 -1.14661 -0.82005 0.08917 93 4XX 0.00024 0.05770 0.02559 -0.00332 -0.02246 94 4YY -0.03051 0.01255 0.01580 0.01301 0.07244 95 4ZZ 0.01535 -0.05528 -0.06060 0.00278 0.02031 96 4XY -0.00363 0.05342 0.00210 -0.01872 -0.07877 97 4XZ -0.01040 0.02342 0.06212 -0.00539 -0.00505 98 4YZ -0.01236 0.10378 0.01352 0.00664 0.02527 99 11 H 1S 0.14615 -0.43646 -0.14092 -0.00041 -0.04782 100 2S -0.75110 1.05665 -0.15349 -0.42600 0.25913 101 12 H 1S -0.02138 0.35484 0.16588 -0.08050 -0.33196 102 2S 0.52011 -0.78337 0.17074 0.61205 0.74625 103 13 H 1S 0.06094 0.13826 -0.14706 0.31826 0.25102 104 2S -0.22137 -0.42222 1.36594 -1.27740 -0.47239 105 14 H 1S -0.06231 0.11338 0.16706 -0.32402 0.24337 106 2S 0.22380 -0.20036 -1.41452 1.28765 -0.44274 107 15 C 1S -0.00008 0.00077 0.00007 -0.00019 0.01798 108 2S 0.00069 0.00914 0.00042 0.00416 -0.36062 109 2PX 0.00086 0.02484 0.00222 -0.00287 0.21018 110 2PY -0.03564 0.00002 -0.00053 0.00985 0.00010 111 2PZ 0.00155 0.05670 0.00466 -0.00027 -0.02418 112 3S -0.00123 -0.00653 0.00006 -0.01097 0.93012 113 3PX -0.00149 -0.14991 -0.01264 0.00692 -0.52656 114 3PY 0.07790 0.00708 -0.08843 0.01770 0.00026 115 3PZ -0.00372 -0.12795 -0.01030 0.00401 -0.19048 116 4XX 0.00012 -0.00341 -0.00021 0.00014 -0.01115 117 4YY 0.00019 0.00180 0.00007 0.00019 -0.02430 118 4ZZ -0.00031 0.00562 0.00042 -0.00035 0.03764 119 4XY -0.00515 -0.00167 0.02078 0.01017 0.00011 120 4XZ 0.00009 0.00044 0.00000 -0.00019 0.01092 121 4YZ -0.00281 -0.00022 0.00263 -0.00426 -0.00005 122 16 H 1S 0.00032 -0.03263 -0.00231 -0.00108 0.09015 123 2S -0.00180 -0.08794 -0.00784 0.00836 -0.63606 124 17 H 1S -0.00154 -0.00754 -0.00070 -0.00310 0.29714 125 2S 0.00419 0.07982 0.00647 0.00209 -0.31518 126 18 O 1S 0.00504 -0.00040 -0.00252 -0.00063 0.00503 127 2S 0.05797 0.01436 0.05140 -0.06219 -0.02315 128 2PX -0.03296 -0.00395 -0.02801 -0.02005 -0.01100 129 2PY -0.01738 -0.00096 -0.04730 0.00171 0.08223 130 2PZ -0.09848 -0.00655 -0.07403 -0.05374 0.06875 131 3S -0.42279 -0.02045 -0.01423 0.18753 -0.07458 132 3PX -0.13417 0.03632 0.10295 0.02464 0.04413 133 3PY -0.09487 -0.01826 0.02525 0.07645 -0.23033 134 3PZ 0.01908 0.00699 0.02553 0.06695 -0.09427 135 4XX 0.00826 0.01668 0.03831 -0.01615 0.00328 136 4YY 0.01131 -0.00586 0.01422 0.00194 -0.01632 137 4ZZ 0.02847 0.00239 -0.00523 -0.03161 -0.00939 138 4XY -0.01904 -0.00496 0.00229 0.01806 0.00049 139 4XZ 0.00304 0.00530 0.01018 0.01714 0.00700 140 4YZ 0.00399 0.00566 -0.00872 -0.00906 -0.01110 141 19 O 1S -0.00502 -0.00080 0.00240 0.00051 0.00503 142 2S -0.05839 0.02209 -0.04848 0.06303 -0.02168 143 2PX 0.03321 -0.00825 0.02677 0.02021 -0.01039 144 2PY -0.01766 0.00835 -0.04638 0.00401 -0.08218 145 2PZ 0.09800 -0.01798 0.07200 0.05234 0.07023 146 3S 0.42386 -0.02143 0.01097 -0.18649 -0.07830 147 3PX 0.13451 0.05241 -0.09547 -0.02601 0.04380 148 3PY -0.09460 0.01395 0.02735 0.07045 0.23193 149 3PZ -0.01821 0.01093 -0.02399 -0.06499 -0.09590 150 4XX -0.00838 0.02251 -0.03522 0.01610 0.00369 151 4YY -0.01163 -0.00360 -0.01487 -0.00133 -0.01637 152 4ZZ -0.02839 0.00144 0.00548 0.03187 -0.00867 153 4XY -0.01912 0.00452 0.00300 0.01809 -0.00009 154 4XZ -0.00327 0.00685 -0.00912 -0.01719 0.00656 155 4YZ 0.00382 -0.00419 -0.00950 -0.00927 0.01089 156 20 C 1S 0.01917 -0.01121 -0.00788 0.00011 -0.01131 157 2S -0.19635 0.15599 -0.01868 0.00068 0.22606 158 2PX -0.02929 0.14725 -0.00983 0.05445 -0.00790 159 2PY -0.12269 0.07048 0.07408 0.32272 0.21206 160 2PZ 0.45960 -0.03857 -0.03283 -0.14873 -0.31007 161 3S -0.31420 -0.22145 -0.10266 0.50752 -0.75730 162 3PX 0.38287 -0.09997 0.01056 -0.28005 -0.08983 163 3PY 1.04083 -0.19761 0.32709 -0.98308 -0.57509 164 3PZ -1.69423 0.08607 0.16628 0.44347 0.60499 165 4XX -0.00563 -0.03254 0.02752 0.01719 0.02283 166 4YY -0.02922 0.00929 -0.00129 0.04165 -0.00430 167 4ZZ -0.01135 0.02481 -0.03456 -0.02411 0.01402 168 4XY 0.00646 0.00100 -0.00800 -0.00835 -0.02318 169 4XZ 0.00127 0.00447 0.00913 0.01978 0.01204 170 4YZ -0.00552 0.02639 0.00803 0.02002 0.05381 171 21 H 1S 0.07741 -0.04192 -0.18667 -0.22208 -0.19954 172 2S -1.26120 0.19097 0.06871 0.70733 0.91429 173 22 C 1S -0.01909 -0.01235 0.00601 0.00012 -0.01136 174 2S 0.19706 0.15150 0.04235 -0.00685 0.22620 175 2PX 0.02784 0.14376 0.03328 -0.05349 -0.00920 176 2PY -0.12235 -0.08156 0.06235 0.32777 -0.20435 177 2PZ -0.45979 -0.04432 0.02661 0.15655 -0.30742 178 3S 0.31303 -0.23464 0.06797 -0.48740 -0.76826 179 3PX -0.38090 -0.09742 -0.02638 0.28111 -0.08338 180 3PY 1.04016 0.14515 0.35378 -0.99691 0.55299 181 3PZ 1.69429 0.11520 -0.15107 -0.45820 0.59800 182 4XX 0.00580 -0.02774 -0.03245 -0.01782 0.02241 183 4YY 0.02934 0.00902 0.00272 -0.04162 -0.00524 184 4ZZ 0.01123 0.01904 0.03807 0.02377 0.01462 185 4XY 0.00660 0.00029 -0.00820 -0.00894 0.02298 186 4XZ -0.00128 0.00589 -0.00833 -0.02005 0.01157 187 4YZ -0.00555 -0.02734 0.00383 0.02146 -0.05333 188 23 H 1S -0.07750 -0.07108 0.17817 0.22711 -0.19428 189 2S 1.26142 0.20238 -0.03922 -0.73012 0.89941 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 0.01702 0.00914 -0.01978 0.00792 0.01145 2 2S -0.36918 0.11476 0.26618 -0.06806 -0.03717 3 2PX 0.08735 0.21868 -0.02622 0.01428 -0.06091 4 2PY 0.11391 -0.19656 -0.47520 0.09904 0.37131 5 2PZ -0.00592 -0.24480 -0.23674 0.00083 -0.01007 6 3S 0.53797 0.75652 -0.32920 0.06777 -0.00422 7 3PX -0.33692 -1.05345 -0.52701 -0.38110 -0.01961 8 3PY -0.87014 0.81939 1.42801 -0.33222 -0.99138 9 3PZ 0.53379 1.74968 1.00566 0.48600 -0.00502 10 4XX 0.03036 0.02007 0.01026 0.01634 -0.01617 11 4YY -0.02678 0.00096 -0.06442 0.01185 0.04392 12 4ZZ -0.04007 0.02210 0.07690 -0.04110 -0.04951 13 4XY -0.00568 -0.01358 -0.03424 0.01693 0.01388 14 4XZ 0.00348 -0.03097 -0.00364 -0.01018 -0.01664 15 4YZ 0.01180 0.07119 0.01962 0.03780 -0.00911 16 2 H 1S -0.00208 -0.03583 -0.28734 0.05974 0.35197 17 2S -0.64431 0.44810 1.29090 -0.29497 -0.92715 18 3 C 1S -0.01185 0.00910 -0.01006 0.00243 -0.00894 19 2S 0.06870 -0.09243 0.15031 -0.14134 0.26730 20 2PX 0.02498 0.15437 -0.00627 -0.03835 -0.23954 21 2PY -0.29390 -0.23836 -0.12664 -0.02165 -0.14996 22 2PZ 0.24609 -0.44896 -0.10042 -0.10804 0.29292 23 3S -0.97506 -0.39511 -0.89423 -0.19252 -0.55798 24 3PX 0.15519 -0.59825 -0.24836 0.06005 0.55199 25 3PY 1.01488 1.34025 0.63578 0.38758 0.49812 26 3PZ -0.58984 2.31881 0.76146 0.10040 -0.85092 27 4XX 0.04151 -0.02128 0.01343 -0.01234 0.00665 28 4YY -0.03303 0.02570 0.02157 -0.04442 0.00228 29 4ZZ 0.00860 -0.04133 -0.04386 0.02240 0.03246 30 4XY 0.02364 0.01276 0.00290 0.06365 -0.03014 31 4XZ 0.01738 0.02626 0.01368 -0.03975 0.02846 32 4YZ 0.00855 -0.02434 0.00482 -0.04012 0.04544 33 4 C 1S -0.01190 -0.00897 0.01018 0.00212 -0.00894 34 2S 0.06894 0.09141 -0.15536 -0.13651 0.26685 35 2PX 0.02318 -0.15534 0.00501 -0.03808 -0.23968 36 2PY 0.29091 -0.24125 -0.12709 0.02732 0.15023 37 2PZ 0.25114 0.44620 0.09519 -0.11337 0.29263 38 3S -0.96741 0.40471 0.89134 -0.22514 -0.55651 39 3PX 0.16351 0.59896 0.24943 0.05013 0.55215 40 3PY -0.99977 1.34921 0.62646 -0.41703 -0.50061 41 3PZ -0.61646 -2.31323 -0.75406 0.13697 -0.84873 42 4XX 0.04164 0.02075 -0.01403 -0.01198 0.00660 43 4YY -0.03337 -0.02556 -0.02296 -0.04353 0.00235 44 4ZZ 0.00921 0.04144 0.04456 0.02071 0.03238 45 4XY -0.02354 0.01274 0.00080 -0.06379 0.03013 46 4XZ 0.01702 -0.02654 -0.01517 -0.03919 0.02850 47 4YZ -0.00876 -0.02421 0.00624 0.04003 -0.04548 48 5 C 1S 0.01702 -0.00924 0.01998 0.00730 0.01145 49 2S -0.37175 -0.11082 -0.26712 -0.05810 -0.03692 50 2PX 0.08572 -0.21938 0.02622 0.01502 -0.06083 51 2PY -0.11829 -0.19651 -0.47821 -0.08185 -0.37134 52 2PZ -0.00250 0.24506 0.23629 -0.00854 -0.01040 53 3S 0.53116 -0.76374 0.33031 0.05765 -0.00366 54 3PX -0.32735 1.05494 0.51526 -0.40739 -0.02093 55 3PY 0.88513 0.81478 1.43584 0.27959 0.99137 56 3PZ 0.51364 -1.75334 -0.98961 0.52999 -0.00269 57 4XX 0.03005 -0.02023 -0.00984 0.01678 -0.01614 58 4YY -0.02643 -0.00066 0.06488 0.00975 0.04389 59 4ZZ -0.04071 -0.02192 -0.07807 -0.03843 -0.04947 60 4XY 0.00536 -0.01375 -0.03482 -0.01571 -0.01389 61 4XZ 0.00386 0.03084 0.00327 -0.01042 -0.01672 62 4YZ -0.01101 0.07112 0.01841 -0.03879 0.00913 63 6 H 1S -0.00005 0.03650 0.28934 0.04999 0.35193 64 2S -0.65533 -0.44405 -1.29815 -0.24889 -0.92707 65 7 C 1S -0.01788 -0.00438 0.00483 -0.02066 0.00058 66 2S -0.07108 0.19835 -0.07531 -0.12475 0.04504 67 2PX 0.01642 0.36629 -0.10886 -0.03359 -0.05014 68 2PY -0.07323 0.13717 0.07697 0.01710 0.06123 69 2PZ 0.04630 0.13403 -0.37785 0.02604 0.12168 70 3S 0.52447 -0.35691 -0.06459 0.78901 0.23885 71 3PX -0.22828 -1.35648 0.05825 -0.06300 -0.11348 72 3PY -0.04589 -1.12399 -0.74351 -0.29432 -0.06229 73 3PZ -0.06057 -0.10111 1.19516 0.03680 -0.23277 74 4XX -0.02371 -0.02710 0.02196 -0.02762 0.00029 75 4YY 0.01312 0.00001 -0.00712 0.01685 0.00498 76 4ZZ -0.00631 0.05031 -0.02704 -0.02029 0.00718 77 4XY -0.01727 0.03311 0.01654 -0.00656 -0.03105 78 4XZ -0.01533 -0.03456 0.03746 -0.02895 -0.03268 79 4YZ -0.05439 -0.00725 -0.03170 -0.03547 -0.01480 80 8 H 1S -0.25393 0.14985 -0.06697 -0.22307 -0.04636 81 2S 0.05711 -0.40377 0.73745 0.04517 -0.18547 82 9 H 1S -0.12521 -0.26386 0.19617 -0.17685 0.06453 83 2S 0.08730 0.89461 -0.63964 -0.04455 0.02738 84 10 C 1S -0.01784 0.00446 -0.00547 -0.02049 0.00055 85 2S -0.07302 -0.19788 0.07164 -0.12633 0.04573 86 2PX 0.01335 -0.36618 0.10798 -0.03534 -0.04966 87 2PY 0.07444 0.13643 0.07606 -0.02084 -0.06124 88 2PZ 0.04649 -0.13346 0.37856 0.01344 0.12156 89 3S 0.52937 0.35497 0.08864 0.78508 0.23792 90 3PX -0.21637 1.35717 -0.06035 -0.06928 -0.11528 91 3PY 0.03461 -1.12334 -0.73326 0.32829 0.06333 92 3PZ -0.06247 0.10039 -1.19321 0.07981 -0.23210 93 4XX -0.02357 0.02716 -0.02290 -0.02704 0.00029 94 4YY 0.01307 -0.00001 0.00766 0.01654 0.00500 95 4ZZ -0.00659 -0.05029 0.02648 -0.02082 0.00725 96 4XY 0.01771 0.03288 0.01655 0.00585 0.03102 97 4XZ -0.01515 0.03445 -0.03835 -0.02786 -0.03277 98 4YZ 0.05415 -0.00765 -0.03081 0.03657 0.01480 99 11 H 1S -0.25476 -0.14817 0.06091 -0.22423 -0.04654 100 2S 0.05789 0.40276 -0.73636 0.06870 -0.18514 101 12 H 1S -0.12344 0.26379 -0.20219 -0.17133 0.06404 102 2S 0.08075 -0.89413 0.63842 -0.06210 0.02867 103 13 H 1S -0.02485 0.11156 -0.01262 0.31604 -0.16511 104 2S 0.81545 -0.78528 0.01370 -0.24610 1.04585 105 14 H 1S -0.02582 -0.10981 0.02378 0.31596 -0.16524 106 2S 0.82355 0.77727 -0.02620 -0.24840 1.04557 107 15 C 1S 0.02895 -0.00018 -0.00034 -0.01617 0.01092 108 2S 0.27536 -0.00326 -0.01243 -0.69065 -0.30474 109 2PX 0.00538 0.00048 0.00382 0.22646 0.02852 110 2PY 0.00001 0.00330 0.02109 -0.00033 0.00002 111 2PZ -0.03924 -0.00005 -0.00141 -0.08483 -0.20100 112 3S -0.70143 0.00800 0.03020 1.67984 0.88279 113 3PX -0.45270 0.00206 -0.00260 -0.20461 0.33177 114 3PY -0.00023 -0.03773 -0.08776 0.00157 0.00007 115 3PZ 0.18271 -0.00102 -0.00105 -0.04551 0.20785 116 4XX -0.04008 0.00026 0.00018 0.00695 0.01208 117 4YY -0.02070 -0.00002 -0.00082 -0.04847 0.01974 118 4ZZ 0.12047 -0.00076 -0.00102 -0.04685 -0.01475 119 4XY -0.00002 0.00146 0.00507 -0.00010 0.00003 120 4XZ -0.05851 0.00033 0.00029 0.01006 0.04254 121 4YZ 0.00005 0.00581 0.00142 -0.00003 0.00000 122 16 H 1S -0.16579 0.00155 0.00440 0.24080 0.18268 123 2S 0.20907 -0.00301 -0.01349 -0.76729 -0.15194 124 17 H 1S 0.38631 -0.00202 -0.00093 -0.01276 0.15910 125 2S -0.30912 0.00081 -0.00480 -0.30812 -0.45512 126 18 O 1S -0.01298 0.00108 -0.00467 -0.00357 0.01199 127 2S 0.12909 0.00181 0.00462 -0.21774 -0.06974 128 2PX -0.16621 -0.07050 0.02321 -0.02486 0.07979 129 2PY -0.13207 0.02053 0.00265 0.16150 0.24083 130 2PZ 0.15131 -0.08782 0.03614 -0.16692 -0.01331 131 3S 0.05241 -0.02020 0.25425 0.26291 -0.17497 132 3PX 0.22864 0.06174 0.10613 0.10875 -0.17294 133 3PY 0.36104 -0.05723 0.07724 -0.15896 -0.46435 134 3PZ -0.12351 0.02434 -0.02283 0.15051 -0.04803 135 4XX 0.04320 0.00973 0.00592 -0.07751 -0.01058 136 4YY 0.07701 0.00012 0.01291 -0.05508 -0.04994 137 4ZZ -0.00426 -0.00607 -0.01769 -0.08963 -0.01250 138 4XY -0.04490 -0.00798 0.02283 0.03807 0.01338 139 4XZ 0.02631 -0.00621 -0.00524 0.02374 -0.00816 140 4YZ -0.01071 -0.00980 -0.00249 -0.02173 0.01619 141 19 O 1S -0.01299 -0.00096 0.00459 -0.00373 0.01198 142 2S 0.12924 -0.00434 -0.01257 -0.21743 -0.06981 143 2PX -0.16551 0.07214 -0.02344 -0.02445 0.07947 144 2PY 0.13245 0.01821 -0.00324 -0.16156 -0.24093 145 2PZ 0.15208 0.08536 -0.04256 -0.16618 -0.01364 146 3S 0.05154 0.02085 -0.24507 0.27175 -0.17453 147 3PX 0.22790 -0.06380 -0.10314 0.11285 -0.17248 148 3PY -0.36148 -0.05242 0.08393 0.15647 0.46449 149 3PZ -0.12360 -0.02234 0.02859 0.14991 -0.04786 150 4XX 0.04315 -0.01061 -0.00873 -0.07718 -0.01059 151 4YY 0.07699 -0.00122 -0.01507 -0.05461 -0.04995 152 4ZZ -0.00407 0.00563 0.01460 -0.09023 -0.01252 153 4XY 0.04489 -0.00868 0.02132 -0.03880 -0.01335 154 4XZ 0.02639 0.00609 0.00594 0.02352 -0.00820 155 4YZ 0.01061 -0.00982 -0.00173 0.02189 -0.01616 156 20 C 1S -0.00487 -0.00376 -0.00742 0.01200 -0.00971 157 2S -0.35459 -0.19007 0.11123 -0.33063 0.26545 158 2PX -0.00334 0.02895 0.01845 -0.15065 0.04531 159 2PY -0.13750 -0.09135 0.13272 -0.22472 0.13400 160 2PZ -0.08688 0.18320 -0.30933 0.27667 -0.09077 161 3S 0.55858 0.42148 0.23216 0.88865 -0.46188 162 3PX 0.08259 0.03876 -0.45926 0.37805 -0.13829 163 3PY 0.28623 0.41891 -0.86807 0.53666 -0.34258 164 3PZ -0.01899 -0.56209 1.15109 -0.59306 0.33021 165 4XX -0.06699 -0.00513 0.02751 -0.03022 0.01122 166 4YY -0.00584 -0.01546 0.02770 -0.00911 0.00552 167 4ZZ -0.00103 -0.01063 -0.01160 0.00506 0.02353 168 4XY 0.04327 0.00061 -0.00423 0.04336 -0.06229 169 4XZ 0.05030 0.01042 0.00520 -0.07133 -0.01962 170 4YZ 0.00581 -0.00306 0.01610 -0.04053 0.04010 171 21 H 1S 0.01380 0.01639 -0.17018 0.24760 -0.18220 172 2S -0.30146 -0.62021 1.03462 -1.03585 0.62166 173 22 C 1S -0.00484 0.00388 0.00786 0.01167 -0.00972 174 2S -0.35238 0.19216 -0.12114 -0.32765 0.26465 175 2PX -0.00371 -0.02967 -0.02360 -0.14964 0.04528 176 2PY 0.13728 -0.09172 0.13960 0.22049 -0.13377 177 2PZ -0.08810 -0.18119 0.31917 0.26674 -0.09044 178 3S 0.55167 -0.42290 -0.20435 0.89879 -0.45982 179 3PX 0.08409 -0.03786 0.47169 0.36202 -0.13822 180 3PY -0.28610 0.41942 -0.88414 -0.50883 0.34178 181 3PZ -0.01575 0.55998 -1.17106 -0.55542 0.32974 182 4XX -0.06697 0.00566 -0.02820 -0.02929 0.01117 183 4YY -0.00583 0.01548 -0.02803 -0.00826 0.00549 184 4ZZ -0.00086 0.01071 0.01181 0.00460 0.02349 185 4XY -0.04327 0.00087 -0.00559 -0.04317 0.06228 186 4XZ 0.05014 -0.01137 -0.00781 -0.07104 -0.01961 187 4YZ -0.00576 -0.00274 0.01745 0.03994 -0.04008 188 23 H 1S 0.01399 -0.01512 0.17856 0.24139 -0.18191 189 2S -0.29793 0.61836 -1.06785 -1.00235 0.62027 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 0.00172 -0.00521 0.00409 0.01509 -0.01754 2 2S 0.27612 -0.40012 0.00901 -0.23355 -0.36199 3 2PX -0.03288 -0.01998 0.01752 0.04259 -0.01388 4 2PY -0.31229 0.23962 0.02085 0.23448 0.10552 5 2PZ -0.10930 -0.03266 -0.13757 -0.24504 0.09267 6 3S -0.60478 1.12863 0.35250 1.77513 1.88641 7 3PX 0.07646 0.17417 -0.08450 -0.39317 0.08128 8 3PY 0.35841 -0.50738 -0.02434 -0.59461 -0.25732 9 3PZ 0.19328 -0.00444 0.90664 1.91917 0.21841 10 4XX 0.01048 -0.01831 -0.02620 -0.06115 -0.00316 11 4YY -0.04853 -0.01228 0.01849 0.01138 -0.08246 12 4ZZ 0.08527 -0.02121 0.01819 0.06061 0.04201 13 4XY -0.02748 -0.00855 -0.03522 -0.03281 -0.03326 14 4XZ -0.00727 0.03067 0.01333 -0.04197 0.00789 15 4YZ -0.00593 0.01043 -0.00734 -0.02362 -0.03156 16 2 H 1S -0.34791 0.03865 -0.00364 0.05293 -0.13374 17 2S 0.73983 -0.59404 -0.02371 -0.62179 -0.15352 18 3 C 1S -0.00510 -0.00184 0.00274 -0.00026 -0.01524 19 2S 0.35243 -0.19257 0.03503 0.37555 -0.54273 20 2PX 0.05218 0.20316 0.00915 0.06573 -0.04436 21 2PY -0.19771 0.05473 -0.16674 -0.22014 -0.20646 22 2PZ 0.09646 -0.18657 -0.06969 -0.06711 -0.15890 23 3S -0.81821 0.32622 -0.09014 -0.90693 2.26099 24 3PX -0.09578 -0.30989 -0.16508 -0.52303 -0.37632 25 3PY 0.34141 0.01164 0.93569 2.05895 1.79893 26 3PZ -0.15624 0.28609 0.55594 1.06923 1.17915 27 4XX 0.02568 -0.00429 0.00208 0.01420 -0.02761 28 4YY 0.03806 -0.02843 0.02281 0.03727 0.01568 29 4ZZ -0.02065 0.00892 -0.00560 -0.00423 -0.06553 30 4XY -0.01794 0.00165 -0.00533 -0.00274 -0.02676 31 4XZ 0.01523 -0.00294 0.01981 0.01735 0.03914 32 4YZ 0.05529 -0.03646 -0.00756 -0.01175 0.02544 33 4 C 1S -0.00511 -0.00185 -0.00272 0.00027 0.01521 34 2S 0.35269 -0.19221 -0.03551 -0.37556 0.54199 35 2PX 0.05222 0.20315 -0.00916 -0.06606 0.04401 36 2PY 0.19708 -0.05454 -0.16697 -0.22030 -0.20658 37 2PZ 0.09696 -0.18626 0.06943 0.06705 0.15911 38 3S -0.81918 0.32527 0.09159 0.90733 -2.25972 39 3PX -0.09510 -0.30969 0.16547 0.52389 0.37710 40 3PY -0.33733 -0.01190 0.93637 2.05975 1.79966 41 3PZ -0.15951 0.28501 -0.55535 -1.06842 -1.17906 42 4XX 0.02571 -0.00426 -0.00211 -0.01423 0.02768 43 4YY 0.03802 -0.02842 -0.02285 -0.03725 -0.01578 44 4ZZ -0.02061 0.00896 0.00564 0.00426 0.06547 45 4XY 0.01793 -0.00165 -0.00537 -0.00279 -0.02685 46 4XZ 0.01521 -0.00291 -0.01980 -0.01735 -0.03917 47 4YZ -0.05527 0.03642 -0.00751 -0.01175 0.02536 48 5 C 1S 0.00171 -0.00522 -0.00408 -0.01510 0.01753 49 2S 0.27614 -0.39997 -0.00921 0.23351 0.36199 50 2PX -0.03294 -0.01996 -0.01735 -0.04266 0.01373 51 2PY 0.31249 -0.23951 0.02064 0.23425 0.10567 52 2PZ -0.10880 -0.03285 0.13782 0.24519 -0.09250 53 3S -0.60666 1.12799 -0.35287 -1.77560 -1.88728 54 3PX 0.07768 0.17416 0.08450 0.39371 -0.08100 55 3PY -0.35871 0.50706 -0.02323 -0.59363 -0.25756 56 3PZ 0.19006 -0.00405 -0.90715 -1.91935 -0.21849 57 4XX 0.01057 -0.01835 0.02621 0.06113 0.00320 58 4YY -0.04853 -0.01226 -0.01847 -0.01130 0.08260 59 4ZZ 0.08517 -0.02120 -0.01826 -0.06072 -0.04215 60 4XY 0.02741 0.00859 -0.03522 -0.03289 -0.03332 61 4XZ -0.00721 0.03067 -0.01333 0.04194 -0.00789 62 4YZ 0.00583 -0.01038 -0.00735 -0.02360 -0.03147 63 6 H 1S -0.34788 0.03862 0.00364 -0.05270 0.13390 64 2S 0.73997 -0.59365 0.02321 0.62143 0.15361 65 7 C 1S 0.00603 0.00737 0.02599 -0.01226 -0.00453 66 2S -0.24762 -0.46332 -0.70431 0.20274 -0.08961 67 2PX -0.11726 -0.32339 -0.24338 0.03227 0.00130 68 2PY -0.02313 0.15249 0.25728 -0.01415 -0.08115 69 2PZ -0.16808 0.16549 0.23758 -0.04039 0.08414 70 3S 0.38811 0.87807 1.80325 0.12846 0.34368 71 3PX 0.21523 0.55403 0.12849 -0.54430 0.15892 72 3PY 0.01224 -0.05998 -0.70961 -0.26876 0.63045 73 3PZ 0.31483 -0.21869 -0.67373 -0.29046 -0.56467 74 4XX 0.01672 -0.01521 0.00528 0.10394 0.03499 75 4YY -0.04153 -0.08285 -0.04960 0.01232 0.00335 76 4ZZ -0.00666 0.02572 -0.01924 -0.09052 -0.04948 77 4XY 0.02253 -0.00629 -0.01983 -0.00767 -0.00196 78 4XZ 0.03713 0.04965 0.05635 -0.01620 0.02911 79 4YZ 0.00925 0.04370 0.00599 -0.02843 -0.00927 80 8 H 1S 0.07604 0.39819 0.37480 -0.45730 -0.16628 81 2S 0.09358 -0.72222 -1.18161 0.36072 -0.00343 82 9 H 1S 0.12221 0.23264 0.51763 0.05330 0.06745 83 2S -0.40923 -0.67462 -0.93982 0.05641 -0.05137 84 10 C 1S 0.00602 0.00740 -0.02599 0.01226 0.00450 85 2S -0.24756 -0.46380 0.70374 -0.20312 0.08896 86 2PX -0.11723 -0.32356 0.24311 -0.03226 -0.00108 87 2PY 0.02338 -0.15269 0.25722 -0.01423 -0.08117 88 2PZ -0.16785 0.16562 -0.23750 0.04059 -0.08379 89 3S 0.38741 0.87899 -1.80229 -0.12805 -0.34225 90 3PX 0.21635 0.55429 -0.12810 0.54413 -0.15917 91 3PY -0.01374 0.06077 -0.70977 -0.26890 0.63081 92 3PZ 0.31420 -0.21931 0.67370 0.28967 0.56373 93 4XX 0.01661 -0.01512 -0.00539 -0.10398 -0.03506 94 4YY -0.04151 -0.08287 0.04952 -0.01238 -0.00341 95 4ZZ -0.00660 0.02563 0.01932 0.09054 0.04949 96 4XY -0.02254 0.00628 -0.01979 -0.00761 -0.00183 97 4XZ 0.03708 0.04972 -0.05629 0.01633 -0.02915 98 4YZ -0.00927 -0.04373 0.00603 -0.02843 -0.00927 99 11 H 1S 0.07624 0.39837 -0.37455 0.45749 0.16612 100 2S 0.09329 -0.72287 1.18126 -0.36136 0.00227 101 12 H 1S 0.12174 0.23314 -0.51747 -0.05304 -0.06749 102 2S -0.40859 -0.67565 0.93933 -0.05652 0.05153 103 13 H 1S -0.25412 0.12737 -0.05878 -0.11408 -0.20478 104 2S 0.63418 -0.42996 0.08104 0.34716 -0.27940 105 14 H 1S -0.25399 0.12714 0.05911 0.11421 0.20475 106 2S 0.63459 -0.42895 -0.08188 -0.34732 0.27947 107 15 C 1S 0.00438 -0.00423 0.00000 0.00000 0.00001 108 2S -0.69569 -0.34064 0.00027 0.00047 0.00026 109 2PX 0.22370 0.22109 -0.00002 -0.00022 -0.00015 110 2PY -0.00002 0.00005 -0.03651 -0.08638 0.05070 111 2PZ -0.26289 0.05925 0.00020 0.00015 -0.00008 112 3S 1.84089 0.89751 -0.00079 -0.00134 -0.00061 113 3PX -0.32126 -0.70039 -0.00012 0.00052 0.00038 114 3PY 0.00004 -0.00017 0.07589 0.14592 -0.13068 115 3PZ 0.46533 -0.30009 -0.00049 -0.00024 0.00031 116 4XX -0.02778 -0.05093 0.00001 0.00006 0.00002 117 4YY -0.07921 -0.04034 0.00003 0.00006 0.00001 118 4ZZ 0.05404 0.04807 -0.00002 -0.00008 0.00002 119 4XY -0.00002 -0.00002 -0.01012 -0.01940 -0.06352 120 4XZ -0.00326 -0.00587 0.00000 0.00001 0.00001 121 4YZ 0.00003 -0.00001 0.02234 0.07133 -0.07640 122 16 H 1S 0.14862 -0.05352 -0.00009 -0.00002 0.00003 123 2S -0.63635 -0.61427 0.00008 0.00055 0.00044 124 17 H 1S 0.44486 0.20066 -0.00019 -0.00036 -0.00002 125 2S -1.19516 -0.22772 0.00075 0.00089 -0.00003 126 18 O 1S -0.00183 -0.00268 0.00301 -0.00042 -0.00814 127 2S -0.06455 -0.01903 -0.04522 -0.22331 -0.00328 128 2PX 0.06770 -0.05508 0.00934 0.09076 -0.26166 129 2PY 0.08955 -0.03322 0.07330 0.22660 -0.07375 130 2PZ 0.06420 -0.00856 0.00369 0.15987 -0.19069 131 3S 0.03662 0.11146 -0.03146 0.54369 0.08923 132 3PX -0.03565 0.19398 -0.10250 -0.11681 0.46029 133 3PY -0.15871 0.02871 -0.15129 -0.28472 0.14666 134 3PZ -0.11705 -0.00149 -0.05841 -0.24515 0.29026 135 4XX -0.03444 0.02918 -0.01274 -0.06205 -0.04515 136 4YY 0.00281 -0.00888 -0.00878 -0.03618 -0.03133 137 4ZZ -0.04955 -0.03124 -0.01903 -0.10220 0.06400 138 4XY 0.02907 -0.00582 -0.01342 -0.00919 -0.01639 139 4XZ 0.01331 0.01550 -0.00036 -0.00330 0.00605 140 4YZ -0.03057 -0.02547 0.00358 -0.00051 0.01325 141 19 O 1S -0.00183 -0.00268 -0.00301 0.00044 0.00813 142 2S -0.06442 -0.01894 0.04526 0.22343 0.00323 143 2PX 0.06776 -0.05486 -0.00943 -0.09075 0.26151 144 2PY -0.08936 0.03322 0.07342 0.22660 -0.07370 145 2PZ 0.06424 -0.00844 -0.00376 -0.15990 0.19080 146 3S 0.03646 0.11095 0.03148 -0.54412 -0.08893 147 3PX -0.03571 0.19356 0.10260 0.11654 -0.46008 148 3PY 0.15839 -0.02853 -0.15158 -0.28466 0.14657 149 3PZ -0.11707 -0.00152 0.05856 0.24524 -0.29042 150 4XX -0.03437 0.02922 0.01277 0.06208 0.04512 151 4YY 0.00284 -0.00886 0.00877 0.03618 0.03129 152 4ZZ -0.04950 -0.03124 0.01906 0.10231 -0.06399 153 4XY -0.02910 0.00583 -0.01339 -0.00918 -0.01633 154 4XZ 0.01330 0.01552 0.00037 0.00326 -0.00607 155 4YZ 0.03058 0.02545 0.00355 -0.00058 0.01322 156 20 C 1S -0.00237 -0.00693 0.01187 0.01347 0.00831 157 2S -0.13407 0.00111 -0.02188 0.03042 0.53176 158 2PX -0.06503 -0.06586 0.02312 0.08665 -0.00590 159 2PY 0.01934 0.05592 -0.08716 0.03897 -0.02251 160 2PZ 0.03536 -0.11088 0.19335 0.02879 -0.16409 161 3S 0.26200 -0.31682 -0.36641 -0.16458 -1.24352 162 3PX 0.14420 0.19589 -0.05457 -0.67231 -0.06464 163 3PY -0.01659 -0.25764 0.61154 -0.16702 0.03374 164 3PZ -0.04371 0.17457 -0.82518 -0.02476 1.04090 165 4XX 0.00517 -0.02073 -0.00685 -0.00867 0.02476 166 4YY -0.02326 -0.00893 -0.01148 0.00754 0.01058 167 4ZZ 0.01499 0.01093 0.00625 0.01784 0.04723 168 4XY 0.00482 0.03829 0.01034 0.00342 0.00212 169 4XZ -0.02067 0.00428 -0.00188 0.01726 -0.06631 170 4YZ -0.03644 0.07696 -0.00967 -0.01484 -0.00910 171 21 H 1S 0.07769 -0.15172 0.13128 0.16632 0.12152 172 2S -0.20006 0.47859 -0.80019 0.04073 0.68441 173 22 C 1S -0.00239 -0.00692 -0.01187 -0.01348 -0.00830 174 2S -0.13433 0.00177 0.02177 -0.03017 -0.53117 175 2PX -0.06499 -0.06592 -0.02324 -0.08645 0.00631 176 2PY -0.01951 -0.05572 -0.08703 0.03885 -0.02260 177 2PZ 0.03528 -0.11103 -0.19353 -0.02884 0.16416 178 3S 0.26365 -0.31981 0.36694 0.16454 1.24217 179 3PX 0.14432 0.19642 0.05486 0.67214 0.06380 180 3PY 0.01767 0.25623 0.61110 -0.16680 0.03409 181 3PZ -0.04332 0.17435 0.82546 0.02515 -1.04119 182 4XX 0.00516 -0.02064 0.00684 0.00868 -0.02467 183 4YY -0.02323 -0.00897 0.01151 -0.00752 -0.01049 184 4ZZ 0.01498 0.01092 -0.00627 -0.01786 -0.04735 185 4XY -0.00481 -0.03832 0.01029 0.00350 0.00210 186 4XZ -0.02064 0.00430 0.00190 -0.01725 0.06636 187 4YZ 0.03642 -0.07697 -0.00969 -0.01481 -0.00919 188 23 H 1S 0.07762 -0.15198 -0.13123 -0.16640 -0.12187 189 2S -0.19967 0.47863 0.79994 -0.03987 -0.68362 106 107 108 109 110 V V V V V Eigenvalues -- 1.02986 1.06449 1.08626 1.12203 1.14493 1 1 C 1S 0.00423 -0.01006 0.00831 0.01476 0.00215 2 2S 0.26916 -0.51483 -0.10325 0.08441 -0.43099 3 2PX -0.02043 0.05183 0.18057 0.06079 0.10734 4 2PY -0.02637 0.00238 0.04220 0.11685 -0.18257 5 2PZ 0.20268 0.07204 0.07846 -0.03529 -0.01150 6 3S -1.12964 1.06625 0.11064 -0.28425 -0.06523 7 3PX 0.43672 0.27711 -0.14796 -0.36215 -0.52271 8 3PY -0.24919 0.75745 -0.54865 -0.07100 -0.07190 9 3PZ -1.05817 -0.51553 0.02066 0.31490 -0.21167 10 4XX 0.02098 -0.12477 0.04482 -0.05035 0.06854 11 4YY 0.00361 0.05960 -0.05644 0.02811 -0.07820 12 4ZZ -0.01157 0.00329 0.00442 0.02959 -0.03255 13 4XY -0.02427 0.03187 -0.01826 -0.01757 0.05717 14 4XZ -0.02011 0.03361 -0.00111 -0.02947 0.08723 15 4YZ -0.01697 -0.03215 -0.01536 -0.01589 0.04263 16 2 H 1S -0.01525 0.31530 -0.13531 0.17091 -0.07247 17 2S 0.16740 -0.17695 -0.11839 -0.15835 0.03900 18 3 C 1S -0.00103 -0.01520 -0.00762 0.01065 -0.00910 19 2S -0.34355 -0.29176 -0.38489 0.16147 -0.10633 20 2PX -0.06512 0.22456 0.12614 0.06799 -0.01387 21 2PY -0.01497 0.15189 -0.05937 0.09252 -0.02009 22 2PZ 0.03339 -0.01537 -0.06978 -0.10478 -0.00293 23 3S 1.68337 0.86840 1.76430 -0.22321 0.54905 24 3PX 0.32691 -0.58366 -0.17926 -0.08583 0.58973 25 3PY -0.30227 -0.83890 0.93659 -0.14075 0.41021 26 3PZ -0.46323 0.46524 0.28019 0.32163 -0.98015 27 4XX -0.03700 0.02394 -0.00636 -0.03450 0.03894 28 4YY -0.00629 0.01315 0.00555 0.03823 -0.00111 29 4ZZ 0.01613 -0.07589 -0.02604 0.01260 -0.04144 30 4XY -0.01620 -0.07657 -0.00662 -0.01018 0.03213 31 4XZ 0.02513 -0.00675 0.03836 0.00111 -0.04402 32 4YZ 0.02211 -0.00243 0.01325 -0.00625 -0.03373 33 4 C 1S 0.00102 -0.01523 0.00754 0.01062 0.00822 34 2S 0.34290 -0.29328 0.38261 0.16067 0.08448 35 2PX 0.06535 0.22495 -0.12515 0.06806 0.01382 36 2PY -0.01517 -0.15183 -0.06013 -0.09246 -0.01906 37 2PZ -0.03349 -0.01541 0.06970 -0.10482 0.00687 38 3S -1.68114 0.87573 -1.75691 -0.22102 -0.49690 39 3PX -0.32724 -0.58337 0.17743 -0.08634 -0.58247 40 3PY -0.30169 0.83841 0.94077 0.14064 0.41028 41 3PZ 0.46298 0.46270 -0.27920 0.32175 0.95181 42 4XX 0.03696 0.02393 0.00642 -0.03447 -0.03645 43 4YY 0.00621 0.01312 -0.00564 0.03821 -0.00216 44 4ZZ -0.01609 -0.07593 0.02578 0.01250 0.03927 45 4XY -0.01621 0.07657 -0.00634 0.01020 0.03011 46 4XZ -0.02506 -0.00657 -0.03835 0.00113 0.04311 47 4YZ 0.02208 0.00249 0.01312 0.00625 -0.03616 48 5 C 1S -0.00423 -0.01001 -0.00834 0.01478 -0.00123 49 2S -0.26906 -0.51514 0.10270 0.08447 0.45710 50 2PX 0.02045 0.05226 -0.18047 0.06084 -0.10923 51 2PY -0.02651 -0.00236 0.04229 -0.11675 -0.18246 52 2PZ -0.20249 0.07242 -0.07799 -0.03529 0.01035 53 3S 1.12897 1.06393 -0.11191 -0.28475 -0.02958 54 3PX -0.43663 0.27863 0.14930 -0.36164 0.51717 55 3PY -0.24899 -0.75522 -0.55039 0.07005 -0.05500 56 3PZ 1.05695 -0.51897 -0.02404 0.31475 0.21268 57 4XX -0.02104 -0.12454 -0.04529 -0.05030 -0.06675 58 4YY -0.00355 0.05940 0.05673 0.02812 0.07944 59 4ZZ 0.01150 0.00325 -0.00445 0.02962 0.03216 60 4XY -0.02421 -0.03177 -0.01831 0.01756 0.05394 61 4XZ 0.02000 0.03366 0.00108 -0.02936 -0.08773 62 4YZ -0.01698 0.03218 -0.01522 0.01591 0.04208 63 6 H 1S 0.01543 0.31497 0.13622 0.17116 0.07257 64 2S -0.16780 -0.17704 0.11835 -0.15788 -0.03166 65 7 C 1S 0.00385 -0.00174 -0.00087 -0.01471 -0.03254 66 2S 0.04025 0.15373 -0.02963 -0.26193 -0.41577 67 2PX 0.06136 0.10811 0.00011 -0.15169 -0.19284 68 2PY -0.06645 -0.00456 -0.01547 0.06563 -0.02173 69 2PZ 0.06108 -0.18425 0.06364 -0.13095 -0.02469 70 3S -0.17253 -0.91973 0.44908 0.99793 1.64410 71 3PX -0.09352 0.27984 -0.10459 0.26436 1.05129 72 3PY 0.60634 0.03966 0.34159 -0.34711 0.12649 73 3PZ -0.15097 0.13502 -0.14026 0.44018 0.35575 74 4XX 0.00797 0.04076 0.01073 0.02901 -0.10124 75 4YY 0.00749 0.03134 0.00323 -0.01421 -0.01055 76 4ZZ -0.00215 -0.06203 -0.00620 -0.05738 0.05498 77 4XY 0.00834 -0.03763 0.01063 0.06938 -0.00772 78 4XZ 0.00886 -0.03752 0.00179 0.00145 -0.02560 79 4YZ 0.00281 0.10568 -0.01309 0.05413 0.00750 80 8 H 1S 0.01346 -0.11889 -0.02167 -0.02273 0.03284 81 2S 0.07298 0.36422 -0.03169 0.04926 -0.32878 82 9 H 1S 0.04226 -0.14625 0.02356 -0.11312 -0.35700 83 2S 0.23047 0.06414 0.08168 -0.41829 -0.50253 84 10 C 1S -0.00385 -0.00176 0.00084 -0.01472 0.03193 85 2S -0.04041 0.15348 0.02921 -0.26224 0.40687 86 2PX -0.06136 0.10785 0.00032 -0.15180 0.19208 87 2PY -0.06648 0.00488 -0.01544 -0.06555 -0.02268 88 2PZ -0.06099 -0.18417 -0.06403 -0.13091 0.02906 89 3S 0.17268 -0.91828 -0.45020 0.99847 -1.59774 90 3PX 0.09365 0.28115 0.10520 0.26523 -1.06254 91 3PY 0.60625 -0.04309 0.34153 0.34710 0.13881 92 3PZ 0.15114 0.13413 0.14065 0.43941 -0.35822 93 4XX -0.00794 0.04073 -0.01054 0.02899 0.10060 94 4YY -0.00750 0.03140 -0.00323 -0.01421 0.00949 95 4ZZ 0.00210 -0.06206 0.00592 -0.05740 -0.05458 96 4XY 0.00826 0.03758 0.01062 -0.06937 -0.00806 97 4XZ -0.00880 -0.03754 -0.00186 0.00136 0.02323 98 4YZ 0.00280 -0.10562 -0.01349 -0.05413 0.00864 99 11 H 1S -0.01346 -0.11910 0.02134 -0.02293 -0.03584 100 2S -0.07299 0.36465 0.03219 0.04876 0.31585 101 12 H 1S -0.04222 -0.14622 -0.02404 -0.11318 0.35514 102 2S -0.23058 0.06404 -0.08165 -0.41856 0.50284 103 13 H 1S -0.07730 -0.35788 -0.03940 0.02836 0.35259 104 2S -0.03962 -0.48423 -0.15494 -0.23288 0.29716 105 14 H 1S 0.07730 -0.35762 0.03820 0.02820 -0.35062 106 2S 0.03890 -0.48427 0.15261 -0.23338 -0.29334 107 15 C 1S 0.00000 -0.01185 -0.00002 0.01934 -0.00101 108 2S 0.00001 -0.32684 -0.00055 0.36356 -0.01746 109 2PX 0.00025 0.31182 0.00067 -0.09799 0.00180 110 2PY -0.22570 -0.00001 0.04177 0.00002 -0.05797 111 2PZ 0.00003 -0.09622 0.00005 0.02536 0.00047 112 3S 0.00021 1.10325 0.00239 -0.47485 0.04588 113 3PX -0.00041 -0.41279 -0.00146 0.39821 -0.00142 114 3PY 0.96707 -0.00049 0.18358 -0.00009 0.11352 115 3PZ -0.00027 0.19988 -0.00033 0.26258 0.00271 116 4XX -0.00002 -0.09002 -0.00022 0.16396 -0.00100 117 4YY 0.00005 0.00848 0.00007 0.00536 -0.00021 118 4ZZ -0.00001 0.01745 0.00011 -0.04554 -0.00130 119 4XY -0.02864 -0.00021 0.14351 -0.00002 0.01806 120 4XZ 0.00005 0.06474 -0.00004 -0.15226 0.00075 121 4YZ 0.01157 -0.00006 0.07345 -0.00006 0.05203 122 16 H 1S 0.00009 0.13572 0.00000 0.03392 -0.00141 123 2S -0.00035 -0.54790 -0.00133 0.33222 -0.01141 124 17 H 1S 0.00006 0.20118 0.00035 -0.20668 -0.00330 125 2S 0.00008 -0.66481 -0.00082 0.26695 -0.01052 126 18 O 1S 0.00022 0.00271 -0.00780 -0.01431 -0.01532 127 2S -0.41903 0.11223 -0.05942 -0.29577 -0.19409 128 2PX 0.16318 0.12164 0.26108 -0.05365 0.08091 129 2PY 0.26628 -0.00036 -0.27674 0.14965 0.14464 130 2PZ -0.21748 0.07300 0.29977 0.42942 0.02895 131 3S 0.53285 -0.17350 -0.09831 0.85041 0.93032 132 3PX -0.59057 -0.06578 -0.52046 0.16866 0.09221 133 3PY -0.55063 0.06671 0.38512 -0.21719 -0.22225 134 3PZ 0.48044 -0.06476 -0.37579 -0.82418 -0.09702 135 4XX -0.15606 0.04688 0.06770 -0.16028 -0.04008 136 4YY -0.08222 -0.01575 -0.08970 0.00287 -0.06989 137 4ZZ -0.15183 0.06553 -0.04705 -0.10303 -0.08231 138 4XY 0.02776 -0.02870 -0.02385 0.05207 -0.01213 139 4XZ 0.04901 -0.02558 0.10534 0.01880 -0.01201 140 4YZ 0.00036 -0.01053 0.00832 0.05562 -0.03091 141 19 O 1S -0.00020 0.00269 0.00780 -0.01434 0.01539 142 2S 0.41921 0.11206 0.05964 -0.29610 0.19447 143 2PX -0.16307 0.12253 -0.26135 -0.05337 -0.08127 144 2PY 0.26612 0.00122 -0.27688 -0.14958 0.15161 145 2PZ 0.21760 0.07372 -0.29914 0.42972 -0.01863 146 3S -0.53337 -0.17435 0.09827 0.85148 -0.93498 147 3PX 0.59047 -0.06780 0.52173 0.16836 -0.08401 148 3PY -0.55036 -0.06770 0.38509 0.21699 -0.23203 149 3PZ -0.48046 -0.06545 0.37490 -0.82471 0.07632 150 4XX 0.15615 0.04700 -0.06753 -0.16031 0.04192 151 4YY 0.08219 -0.01598 0.08965 0.00272 0.06700 152 4ZZ 0.15193 0.06540 0.04717 -0.10315 0.08441 153 4XY 0.02779 0.02873 -0.02369 -0.05214 -0.01232 154 4XZ -0.04906 -0.02525 -0.10534 0.01887 0.01215 155 4YZ 0.00028 0.01049 0.00830 -0.05565 -0.03219 156 20 C 1S 0.00067 0.02246 0.00832 -0.01565 -0.00628 157 2S 0.32296 0.13149 0.48013 -0.22788 0.44038 158 2PX 0.09678 -0.08389 0.06483 -0.09961 0.22223 159 2PY -0.09502 -0.15243 0.00823 0.04336 -0.22197 160 2PZ -0.04286 0.13495 0.12272 -0.06144 -0.05812 161 3S -2.44042 -0.04988 -1.65503 -0.16931 -1.37735 162 3PX 0.65898 -0.01772 0.15798 0.50748 -0.95003 163 3PY 1.47533 0.29265 0.71692 -0.33543 1.04976 164 3PZ -0.75295 -0.29154 -0.81196 0.04814 1.00414 165 4XX -0.00407 0.04338 0.07093 -0.02260 -0.01283 166 4YY -0.01669 0.03626 -0.00010 -0.02628 0.00841 167 4ZZ -0.03131 -0.05167 -0.03176 -0.02167 0.02291 168 4XY -0.01098 -0.03884 -0.01568 0.01111 -0.01124 169 4XZ 0.08335 0.03641 -0.00781 -0.00527 -0.02275 170 4YZ 0.04202 -0.01398 -0.00021 -0.10958 -0.06575 171 21 H 1S -0.40461 0.09935 -0.23367 0.03083 0.29920 172 2S -0.05372 -0.30821 -0.05740 -0.00562 0.11351 173 22 C 1S -0.00068 0.02249 -0.00828 -0.01568 0.00614 174 2S -0.32303 0.13337 -0.47984 -0.22802 -0.43030 175 2PX -0.09687 -0.08375 -0.06498 -0.09943 -0.21932 176 2PY -0.09496 0.15238 0.00874 -0.04337 -0.21998 177 2PZ 0.04302 0.13530 -0.12244 -0.06126 0.06055 178 3S 2.44104 -0.05759 1.65447 -0.16799 1.36642 179 3PX -0.65938 -0.01646 -0.15773 0.50681 0.96312 180 3PY 1.47499 -0.29575 0.71621 0.33585 1.03887 181 3PZ 0.75290 -0.29490 0.81100 0.04772 -1.01311 182 4XX 0.00398 0.04357 -0.07106 -0.02263 0.01108 183 4YY 0.01665 0.03626 0.00026 -0.02628 -0.00594 184 4ZZ 0.03141 -0.05182 0.03163 -0.02172 -0.02464 185 4XY -0.01073 0.03893 -0.01546 -0.01105 -0.00952 186 4XZ -0.08327 0.03637 0.00798 -0.00528 0.02188 187 4YZ 0.04211 0.01397 0.00001 0.10957 -0.06574 188 23 H 1S 0.40476 0.09819 0.23398 0.03080 -0.30614 189 2S 0.05305 -0.30817 0.05625 -0.00579 -0.11485 111 112 113 114 115 V V V V V Eigenvalues -- 1.14720 1.19661 1.22466 1.23177 1.24548 1 1 C 1S -0.02610 0.01117 0.01784 0.00821 -0.01587 2 2S -0.72729 0.35223 0.09436 -0.23981 -0.28720 3 2PX 0.04003 -0.02341 -0.04005 0.19744 0.09442 4 2PY -0.01883 0.08342 -0.36408 0.08924 0.05944 5 2PZ 0.01824 0.12976 -0.05243 0.00404 -0.00228 6 3S 2.62828 -1.37116 -1.53402 0.84832 0.33276 7 3PX 0.12626 0.51860 0.49730 -0.37569 -0.85111 8 3PY 0.53311 -0.61595 1.79357 -0.22747 -0.44268 9 3PZ 0.01370 -1.01719 0.34417 0.47836 0.45840 10 4XX -0.05959 0.07309 -0.06515 0.07505 0.01681 11 4YY -0.03063 -0.00279 0.12919 -0.07981 -0.01360 12 4ZZ 0.01647 -0.04533 -0.02181 0.01913 -0.05533 13 4XY -0.07903 -0.07726 0.03578 -0.03476 -0.02272 14 4XZ 0.02282 -0.05345 0.08048 0.02100 -0.05974 15 4YZ -0.01506 -0.00468 -0.06039 -0.02396 0.01932 16 2 H 1S -0.00119 -0.03073 0.55065 -0.04066 -0.12862 17 2S -0.17391 -0.03086 0.83304 -0.19732 -0.32599 18 3 C 1S 0.02371 -0.01638 -0.01820 0.01688 0.00549 19 2S 0.61066 -0.57092 -0.51821 0.31370 -0.04574 20 2PX -0.00143 0.09407 -0.08299 -0.03906 0.08585 21 2PY 0.02344 0.04821 -0.08020 -0.04677 0.00310 22 2PZ -0.10736 0.06787 0.12546 -0.01210 -0.04293 23 3S -1.48246 2.02612 0.48059 -1.20000 -0.35874 24 3PX -0.21016 0.08034 0.07564 0.15730 -0.11258 25 3PY 0.02700 -0.43296 -0.44243 0.50415 0.23002 26 3PZ 0.78964 -0.67000 -0.71011 0.13293 0.27201 27 4XX -0.06341 -0.00262 0.05636 -0.04007 -0.01717 28 4YY 0.09274 -0.08664 -0.01213 0.03482 0.01681 29 4ZZ 0.05108 0.04618 -0.09549 0.04251 0.01242 30 4XY -0.06042 -0.01213 -0.00847 -0.01805 0.18924 31 4XZ 0.01164 0.09153 0.00435 0.05834 -0.02003 32 4YZ -0.06916 0.04509 -0.03213 -0.05668 0.04060 33 4 C 1S 0.02409 -0.01643 0.01847 0.01669 0.00537 34 2S 0.61592 -0.57204 0.52313 0.30792 -0.04889 35 2PX -0.00096 0.09477 0.08268 -0.03988 0.08581 36 2PY -0.02429 -0.04853 -0.07959 0.04772 -0.00274 37 2PZ -0.10709 0.06736 -0.12594 -0.01059 -0.04260 38 3S -1.50940 2.03262 -0.50105 -1.19959 -0.35330 39 3PX -0.23182 0.07588 -0.07437 0.15471 -0.11501 40 3PY -0.00912 0.43278 -0.45029 -0.49464 -0.23014 41 3PZ 0.82477 -0.66213 0.71438 0.12897 0.27253 42 4XX -0.06482 -0.00285 -0.05702 -0.03938 -0.01698 43 4YY 0.09267 -0.08663 0.01286 0.03460 0.01682 44 4ZZ 0.05282 0.04622 0.09602 0.04142 0.01189 45 4XY 0.06155 0.01221 -0.00889 0.01821 -0.18914 46 4XZ 0.01321 0.09177 -0.00392 0.05849 -0.01998 47 4YZ 0.06799 -0.04557 -0.03145 0.05693 -0.04062 48 5 C 1S -0.02614 0.01114 -0.01781 0.00840 -0.01581 49 2S -0.71050 0.35430 -0.09912 -0.23740 -0.28643 50 2PX 0.03588 -0.02374 0.04295 0.19615 0.09415 51 2PY 0.01228 -0.08520 -0.36515 -0.08511 -0.05834 52 2PZ 0.01836 0.13005 0.05214 0.00330 -0.00242 53 3S 2.62826 -1.36884 1.54752 0.83199 0.32811 54 3PX 0.14531 0.51951 -0.50668 -0.36742 -0.84831 55 3PY -0.53707 0.62014 1.79631 0.20175 0.43531 56 3PZ 0.02194 -1.01806 -0.33334 0.48268 0.46142 57 4XX -0.06215 0.07307 0.06601 0.07401 0.01651 58 4YY -0.02760 -0.00286 -0.13006 -0.07787 -0.01302 59 4ZZ 0.01767 -0.04510 0.02171 0.01894 -0.05541 60 4XY 0.08116 0.07730 0.03609 0.03434 0.02255 61 4XZ 0.01958 -0.05385 -0.08036 0.02181 -0.05951 62 4YZ 0.01657 0.00482 -0.06031 0.02474 -0.01897 63 6 H 1S 0.00168 -0.03156 -0.55127 -0.03315 -0.12631 64 2S -0.17452 -0.03264 -0.83666 -0.18630 -0.32286 65 7 C 1S 0.01359 0.02229 0.00599 0.01863 -0.04904 66 2S 0.20281 0.30208 0.01021 0.36882 -0.96930 67 2PX 0.03007 -0.03653 0.14075 -0.17203 0.13003 68 2PY -0.03005 -0.00862 -0.04921 0.06128 -0.07788 69 2PZ -0.12736 0.06883 0.00173 -0.05183 0.01292 70 3S -1.15972 -0.93439 -1.01013 -0.40204 2.19642 71 3PX 0.32192 -0.02650 -0.52343 0.22824 -0.47329 72 3PY 0.30456 0.39986 -1.11622 -0.01740 -0.22056 73 3PZ 0.07099 0.02430 -0.52517 0.22416 0.13193 74 4XX 0.01958 -0.00020 0.05925 -0.00565 -0.07407 75 4YY 0.02506 0.02759 -0.02425 0.03886 -0.07948 76 4ZZ -0.01558 0.02667 -0.03702 0.02637 -0.00702 77 4XY -0.01848 0.07270 -0.06884 0.03757 0.04833 78 4XZ 0.05227 0.07050 0.01269 0.02997 0.03740 79 4YZ 0.04195 -0.06258 0.04101 -0.04120 -0.08923 80 8 H 1S 0.06510 0.12826 -0.17816 0.07175 -0.15028 81 2S 0.32623 0.18742 -0.22399 0.28473 -0.35226 82 9 H 1S 0.02232 0.16096 0.06615 0.07774 -0.13046 83 2S -0.02067 0.14653 0.12800 -0.11531 -0.16124 84 10 C 1S 0.01478 0.02240 -0.00603 0.01881 -0.04899 85 2S 0.21800 0.30340 -0.01077 0.37008 -0.96916 86 2PX 0.03713 -0.03639 -0.14246 -0.16993 0.13075 87 2PY 0.02918 0.00838 -0.04973 -0.06075 0.07802 88 2PZ -0.12642 0.06867 -0.00267 -0.05203 0.01294 89 3S -1.22018 -0.93780 1.01749 -0.42124 2.19170 90 3PX 0.28294 -0.02759 0.52496 0.22089 -0.47634 91 3PY -0.29861 -0.40172 -1.11372 0.03253 0.22523 92 3PZ 0.05768 0.02566 0.52875 0.21756 0.12925 93 4XX 0.02336 -0.00007 -0.05975 -0.00478 -0.07370 94 4YY 0.02544 0.02763 0.02430 0.03854 -0.07962 95 4ZZ -0.01768 0.02670 0.03737 0.02587 -0.00725 96 4XY 0.01818 -0.07283 -0.06921 -0.03665 -0.04801 97 4XZ 0.05316 0.07040 -0.01232 0.03017 0.03746 98 4YZ -0.04165 0.06267 0.04185 0.04063 0.08907 99 11 H 1S 0.06385 0.12905 0.17813 0.06986 -0.15111 100 2S 0.33814 0.18902 0.22573 0.28294 -0.35331 101 12 H 1S 0.03544 0.16167 -0.06629 0.07922 -0.12979 102 2S -0.00233 0.14748 -0.13112 -0.11301 -0.16040 103 13 H 1S -0.06049 0.02485 0.00049 0.14410 0.03243 104 2S -0.09565 -0.13244 0.07133 0.23522 -0.19751 105 14 H 1S -0.07311 0.02233 0.00126 0.14258 0.03144 106 2S -0.10608 -0.13592 -0.06917 0.23416 -0.19881 107 15 C 1S 0.05061 0.04543 -0.00003 -0.00687 0.03632 108 2S 0.87566 0.75362 -0.00019 -0.08807 0.59791 109 2PX -0.11712 0.34462 -0.00100 -0.09733 -0.00347 110 2PY -0.00110 0.00007 0.00673 -0.00002 0.00003 111 2PZ -0.02269 0.02044 -0.00068 -0.08709 -0.07384 112 3S -2.31904 -1.17872 -0.00445 -0.36601 -1.78723 113 3PX 0.08715 -0.64170 0.00425 0.54340 0.05098 114 3PY 0.00220 -0.00091 -0.26582 0.00168 0.00036 115 3PZ -0.13221 -0.47369 0.00491 0.59931 0.40810 116 4XX 0.05537 -0.03905 0.00035 0.03684 0.01969 117 4YY -0.00196 0.12105 0.00020 0.04948 0.02425 118 4ZZ 0.07541 0.04282 -0.00102 -0.15506 -0.00893 119 4XY 0.00040 -0.00014 -0.05946 0.00055 0.00029 120 4XZ -0.05653 0.00239 0.00132 0.19155 0.07740 121 4YZ 0.00103 0.00000 0.00243 0.00016 0.00015 122 16 H 1S 0.05299 0.12196 0.00127 0.16494 0.20624 123 2S 0.61150 -0.21986 0.00241 0.23995 0.34912 124 17 H 1S 0.16655 0.22327 -0.00084 -0.12549 0.12358 125 2S 0.51407 0.49407 -0.00078 -0.09534 0.08449 126 18 O 1S -0.00447 0.01611 -0.00634 0.01211 -0.00473 127 2S -0.04946 0.24902 -0.15026 0.18176 0.06249 128 2PX -0.01947 0.03475 -0.11084 0.34490 0.23175 129 2PY 0.18334 0.22630 -0.00567 -0.16832 0.01163 130 2PZ -0.27963 0.00793 0.15179 0.08333 -0.01769 131 3S 0.23106 -0.51361 0.36033 -0.54628 0.13674 132 3PX -0.14274 -0.12242 0.29073 -0.84984 -0.51373 133 3PY -0.25343 -0.40912 0.08136 0.32481 0.05832 134 3PZ 0.53835 0.14889 -0.40024 -0.11593 0.15718 135 4XX -0.06541 0.12327 -0.06935 0.09397 -0.03363 136 4YY 0.07591 0.05725 -0.04556 -0.05479 -0.00711 137 4ZZ -0.07332 0.02855 -0.00358 0.13571 0.05862 138 4XY -0.00398 -0.05033 -0.00624 0.04419 0.01193 139 4XZ 0.00233 -0.04167 0.02776 -0.01486 -0.04832 140 4YZ -0.04596 0.06533 0.05983 0.07774 -0.00536 141 19 O 1S -0.00388 0.01613 0.00643 0.01208 -0.00477 142 2S -0.04201 0.24925 0.15195 0.18065 0.06172 143 2PX -0.02256 0.03541 0.11582 0.34353 0.23138 144 2PY -0.17795 -0.22593 -0.00314 0.16832 -0.01166 145 2PZ -0.28068 0.00787 -0.15065 0.08503 -0.01699 146 3S 0.19570 -0.51428 -0.36485 -0.54376 0.13884 147 3PX -0.14593 -0.12418 -0.30269 -0.84655 -0.51262 148 3PY 0.24521 0.40844 0.07613 -0.32586 -0.05867 149 3PZ 0.54189 0.14956 0.39877 -0.12040 0.15556 150 4XX -0.06393 0.12341 0.06998 0.09304 -0.03425 151 4YY 0.07854 0.05741 0.04466 -0.05496 -0.00726 152 4ZZ -0.07007 0.02846 0.00542 0.13603 0.05874 153 4XY 0.00346 0.05014 -0.00698 -0.04431 -0.01212 154 4XZ 0.00270 -0.04171 -0.02801 -0.01481 -0.04836 155 4YZ 0.04476 -0.06529 0.05897 -0.07858 0.00496 156 20 C 1S 0.00523 -0.01708 -0.00143 -0.00494 0.02016 157 2S -0.22208 -0.28660 0.10919 -0.48788 0.43069 158 2PX -0.05224 -0.12042 0.08374 -0.21214 0.16317 159 2PY 0.05036 0.03619 0.05655 -0.07121 0.09082 160 2PZ -0.07447 0.10688 0.11443 -0.00935 0.00445 161 3S 0.13924 0.68685 0.80072 1.19558 -0.74862 162 3PX -0.36892 -0.17996 -0.64119 0.21845 -0.61086 163 3PY -0.29169 -0.20919 -0.69645 0.43589 -0.38137 164 3PZ 0.22721 0.14178 -0.15364 0.12051 0.20917 165 4XX 0.05295 -0.12052 0.00957 0.04186 0.12081 166 4YY -0.05755 -0.04275 0.01352 -0.06667 0.00153 167 4ZZ 0.03391 0.11838 0.01400 0.02926 -0.04886 168 4XY 0.07096 -0.15499 0.02496 -0.04518 -0.06106 169 4XZ 0.01644 0.03225 -0.05164 0.04013 0.04168 170 4YZ 0.00563 -0.04096 0.03431 0.04229 -0.08103 171 21 H 1S 0.17283 0.25462 0.02006 -0.01617 0.11038 172 2S 0.07489 -0.29614 0.10754 -0.38365 0.47253 173 22 C 1S 0.00548 -0.01711 0.00148 -0.00504 0.02014 174 2S -0.23825 -0.28956 -0.11289 -0.48949 0.43011 175 2PX -0.06060 -0.12110 -0.08561 -0.21170 0.16331 176 2PY -0.05842 -0.03667 0.05724 0.07016 -0.09109 177 2PZ -0.07240 0.10655 -0.11477 -0.00812 0.00461 178 3S 0.18923 0.69395 -0.79004 1.21528 -0.74197 179 3PX -0.33307 -0.17715 0.64253 0.21262 -0.61350 180 3PY 0.33009 0.21198 -0.70110 -0.42210 0.38615 181 3PZ 0.18996 0.14026 0.15545 0.11722 0.20888 182 4XX 0.05337 -0.12065 -0.00836 0.04165 0.12061 183 4YY -0.05787 -0.04275 -0.01426 -0.06651 0.00162 184 4ZZ 0.03307 0.11832 -0.01406 0.02954 -0.04866 185 4XY -0.07132 0.15504 0.02558 0.04481 0.06098 186 4XZ 0.01724 0.03267 0.05221 0.03963 0.04149 187 4YZ -0.00805 0.04081 0.03419 -0.04293 0.08078 188 23 H 1S 0.16171 0.25369 -0.02041 -0.01640 0.11049 189 2S 0.07043 -0.29695 -0.10988 -0.38276 0.47293 116 117 118 119 120 V V V V V Eigenvalues -- 1.29737 1.34487 1.37465 1.43127 1.44011 1 1 C 1S -0.00895 0.00540 -0.00480 -0.00930 0.00507 2 2S 0.12374 0.07123 -0.27537 -0.06042 -0.19672 3 2PX -0.08649 -0.03758 0.02102 0.02418 0.11930 4 2PY 0.07816 0.02743 -0.10108 0.05191 -0.00605 5 2PZ 0.06822 -0.02249 -0.06255 -0.02011 0.06522 6 3S 0.40831 -0.02663 1.29319 0.12153 1.07062 7 3PX 0.11572 0.01348 -0.06818 -0.47199 -0.23156 8 3PY 0.43750 0.27481 1.12083 -0.61775 0.46448 9 3PZ -0.32297 0.26387 1.04418 0.50606 0.14375 10 4XX 0.00049 -0.06394 -0.07021 -0.22655 0.09349 11 4YY -0.00830 0.02811 0.02988 0.00501 0.00418 12 4ZZ 0.00521 0.00093 0.06161 0.19449 -0.06549 13 4XY 0.10480 -0.11307 0.05115 0.04211 -0.09948 14 4XZ -0.00047 -0.09612 0.09704 0.01282 -0.02411 15 4YZ 0.01784 0.00583 -0.03422 -0.08461 0.00517 16 2 H 1S 0.08946 0.16025 0.16028 -0.17066 0.03615 17 2S 0.10861 0.03508 0.22068 -0.27407 0.02875 18 3 C 1S -0.03284 0.01436 0.00998 0.00465 0.02440 19 2S -0.61869 0.42933 0.22945 -0.04263 0.45425 20 2PX 0.19095 -0.05286 -0.01431 -0.06877 0.07327 21 2PY 0.02100 0.07182 -0.06224 -0.07640 -0.02327 22 2PZ -0.07647 -0.09552 -0.02912 0.01749 -0.04664 23 3S 1.77396 -0.65473 -1.95426 -0.56674 -2.27467 24 3PX -1.28786 -0.02836 -0.49820 0.21087 -0.31965 25 3PY -0.23649 -0.15476 0.08829 0.60066 -0.69805 26 3PZ 1.43420 0.41671 0.99921 -0.12285 0.93633 27 4XX 0.04752 -0.17823 0.06850 0.02000 -0.06720 28 4YY -0.01108 0.06600 0.00664 0.03011 0.00330 29 4ZZ -0.11353 0.09964 -0.06332 -0.08013 0.09313 30 4XY 0.00373 -0.00448 -0.01827 -0.08009 0.00902 31 4XZ 0.02607 0.05213 -0.03973 -0.14373 0.08186 32 4YZ 0.08373 0.01907 -0.01005 -0.02487 -0.01474 33 4 C 1S 0.03277 0.01440 -0.00998 0.00426 -0.02444 34 2S 0.61607 0.43046 -0.22929 -0.04944 -0.45427 35 2PX -0.19076 -0.05348 0.01451 -0.06977 -0.07261 36 2PY 0.02120 -0.07178 -0.06249 0.07589 -0.02373 37 2PZ 0.07681 -0.09539 0.02900 0.01804 0.04659 38 3S -1.76843 -0.65608 1.95552 -0.52727 2.27918 39 3PX 1.28871 -0.02479 0.49786 0.21785 0.31774 40 3PY -0.23681 0.15359 0.09040 -0.61382 -0.69329 41 3PZ -1.43739 0.41205 -0.99838 -0.13960 -0.93588 42 4XX -0.04691 -0.17850 -0.06868 0.02089 0.06737 43 4YY 0.01061 0.06603 -0.00662 0.03005 -0.00363 44 4ZZ 0.11329 0.09997 0.06357 -0.08137 -0.09258 45 4XY 0.00306 0.00456 -0.01848 0.08016 0.00769 46 4XZ -0.02611 0.05198 0.04007 -0.14484 -0.08033 47 4YZ 0.08333 -0.01887 -0.01014 0.02471 -0.01505 48 5 C 1S 0.00898 0.00549 0.00486 -0.00935 -0.00501 49 2S -0.12302 0.07225 0.27543 -0.05731 0.19630 50 2PX 0.08673 -0.03753 -0.02084 0.02292 -0.11911 51 2PY 0.07766 -0.02724 -0.10090 -0.05262 -0.00571 52 2PZ -0.06801 -0.02280 0.06263 -0.02113 -0.06491 53 3S -0.41171 -0.03203 -1.29449 0.10321 -1.06894 54 3PX -0.11555 0.01346 0.06913 -0.47110 0.23585 55 3PY 0.44147 -0.27310 1.11948 0.63064 0.46003 56 3PZ 0.32161 0.26476 -1.04435 0.50270 -0.14812 57 4XX -0.00008 -0.06400 0.07080 -0.22750 -0.09128 58 4YY 0.00803 0.02827 -0.02985 0.00449 -0.00434 59 4ZZ -0.00518 0.00100 -0.06213 0.19546 0.06377 60 4XY 0.10480 0.11343 0.05122 -0.04359 -0.09900 61 4XZ 0.00047 -0.09607 -0.09698 0.01302 0.02394 62 4YZ 0.01805 -0.00566 -0.03437 0.08436 0.00464 63 6 H 1S -0.09008 0.16021 -0.15973 -0.17228 -0.03489 64 2S -0.10968 0.03517 -0.22000 -0.27657 -0.02711 65 7 C 1S -0.00557 -0.01504 0.00208 -0.01930 -0.00094 66 2S -0.20177 -0.34624 0.06981 -0.27309 -0.01012 67 2PX -0.04350 0.02096 0.08263 0.11863 -0.04961 68 2PY 0.02643 -0.01454 0.00243 -0.05466 0.03092 69 2PZ -0.15749 -0.07951 -0.01293 0.10814 -0.07603 70 3S 0.22314 0.62522 -0.75190 0.90537 -0.14835 71 3PX 0.66058 -0.02812 -0.46660 -0.48753 0.40214 72 3PY 0.03077 -0.11428 -0.72874 -0.08116 -0.10847 73 3PZ 0.65799 0.18288 -0.29866 -0.13017 0.32079 74 4XX -0.07868 0.01969 0.03902 0.19858 -0.07325 75 4YY -0.01512 -0.01406 -0.01420 -0.03553 0.00883 76 4ZZ 0.06175 -0.04559 -0.03939 -0.18417 0.05444 77 4XY -0.00892 0.09321 -0.05552 0.10467 -0.00671 78 4XZ -0.04586 0.07848 0.01900 0.02149 0.01037 79 4YZ 0.01425 0.00009 0.02062 0.20725 -0.04512 80 8 H 1S 0.12194 -0.05100 -0.10301 -0.11340 0.08037 81 2S 0.08696 0.03338 0.01531 -0.17736 0.06862 82 9 H 1S -0.16673 -0.06038 0.08232 -0.06666 -0.06452 83 2S -0.31867 -0.18808 0.10477 0.15548 -0.17357 84 10 C 1S 0.00565 -0.01503 -0.00207 -0.01932 0.00119 85 2S 0.20343 -0.34571 -0.06967 -0.27335 0.01394 86 2PX 0.04314 0.02105 -0.08297 0.11884 0.04822 87 2PY 0.02628 0.01462 0.00233 0.05490 0.03024 88 2PZ 0.15802 -0.07897 0.01255 0.10917 0.07496 89 3S -0.22533 0.62552 0.75120 0.91305 0.13741 90 3PX -0.66100 -0.03054 0.46778 -0.49161 -0.39705 91 3PY 0.03005 0.11478 -0.72868 0.07765 -0.10962 92 3PZ -0.65793 0.18093 0.29924 -0.13229 -0.31930 93 4XX 0.07871 0.02005 -0.03962 0.19933 0.07148 94 4YY 0.01523 -0.01402 0.01426 -0.03550 -0.00835 95 4ZZ -0.06172 -0.04588 0.03994 -0.18480 -0.05290 96 4XY -0.00920 -0.09324 -0.05515 -0.10509 -0.00591 97 4XZ 0.04580 0.07846 -0.01902 0.02091 -0.01076 98 4YZ 0.01449 -0.00006 0.02127 -0.20770 -0.04335 99 11 H 1S -0.12142 -0.05145 0.10321 -0.11417 -0.07894 100 2S -0.08673 0.03282 -0.01488 -0.17847 -0.06633 101 12 H 1S 0.16734 -0.05991 -0.08242 -0.06617 0.06553 102 2S 0.31931 -0.18703 -0.10544 0.15706 0.17211 103 13 H 1S -0.55955 -0.03881 -0.06797 0.16617 -0.07222 104 2S -0.92278 -0.05468 -0.09162 0.19262 -0.19244 105 14 H 1S 0.56020 -0.03754 0.06749 0.16785 0.07095 106 2S 0.92302 -0.05212 0.09092 0.19638 0.19105 107 15 C 1S 0.00013 -0.03038 0.00000 0.00972 -0.00003 108 2S 0.00221 -0.60717 0.00014 0.11420 -0.00022 109 2PX 0.00035 -0.04900 -0.00003 0.02168 -0.00015 110 2PY -0.05375 -0.00014 0.22291 0.00007 -0.04000 111 2PZ -0.00012 0.00514 0.00002 -0.02159 0.00016 112 3S -0.00557 1.60274 -0.00060 -0.31457 -0.00008 113 3PX -0.00045 -0.01458 -0.00021 -0.03755 0.00016 114 3PY 0.11053 -0.00018 1.23008 0.00059 -0.11948 115 3PZ 0.00103 -0.43559 -0.00010 0.08744 -0.00012 116 4XX 0.00017 -0.12477 -0.00004 0.05233 -0.00021 117 4YY 0.00003 0.11808 -0.00003 0.03362 -0.00041 118 4ZZ -0.00002 -0.02306 0.00005 -0.07297 0.00052 119 4XY -0.00423 -0.00024 0.09885 -0.00152 -0.34792 120 4XZ 0.00002 0.13125 -0.00001 0.07213 -0.00038 121 4YZ 0.02867 -0.00016 -0.18262 -0.00197 -0.38347 122 16 H 1S 0.00071 -0.22283 0.00004 0.02639 0.00007 123 2S 0.00060 -0.26009 0.00009 -0.01616 0.00037 124 17 H 1S 0.00049 -0.09041 0.00005 0.00825 0.00007 125 2S 0.00049 -0.04228 0.00011 0.09279 -0.00045 126 18 O 1S -0.01064 0.02160 -0.00672 0.00882 -0.00828 127 2S -0.04434 0.12627 -0.02789 0.12488 -0.15062 128 2PX 0.12215 -0.20686 0.36742 0.06711 0.01124 129 2PY 0.06241 -0.05918 -0.17793 0.00908 -0.03256 130 2PZ 0.14411 -0.10051 -0.31206 -0.02674 0.14436 131 3S 0.79670 -0.80999 0.06043 -0.37150 0.36603 132 3PX 0.04802 0.43751 -1.20315 -0.22543 0.03844 133 3PY 0.01531 -0.09434 0.65548 -0.04485 -0.00666 134 3PZ -0.24661 0.11721 0.99144 0.01376 -0.42730 135 4XX -0.04129 0.08604 -0.03478 0.21124 -0.29105 136 4YY 0.01061 -0.11483 -0.11855 -0.02389 -0.03029 137 4ZZ -0.03185 0.19965 0.11189 -0.06679 0.20095 138 4XY 0.04254 -0.12323 0.05226 0.04117 0.14841 139 4XZ -0.08909 0.00051 -0.05597 0.07684 -0.00885 140 4YZ -0.00070 0.02599 -0.08088 0.13275 0.13320 141 19 O 1S 0.01060 0.02158 0.00670 0.00886 0.00813 142 2S 0.04458 0.12548 0.02769 0.12584 0.14901 143 2PX -0.12075 -0.20716 -0.36731 0.06632 -0.01147 144 2PY 0.06197 0.05955 -0.17794 -0.00970 -0.03233 145 2PZ -0.14341 -0.10083 0.31210 -0.02744 -0.14417 146 3S -0.79521 -0.80967 -0.05963 -0.37283 -0.36040 147 3PX -0.05139 0.43741 1.20278 -0.22296 -0.03707 148 3PY 0.01530 0.09372 0.65529 0.04588 -0.00804 149 3PZ 0.24616 0.11763 -0.99136 0.01546 0.42765 150 4XX 0.04122 0.08624 0.03448 0.21411 0.28816 151 4YY -0.01040 -0.11518 0.11861 -0.02355 0.03080 152 4ZZ 0.03170 0.19923 -0.11186 -0.06927 -0.20024 153 4XY 0.04226 0.12350 0.05223 -0.03987 0.14884 154 4XZ 0.08893 0.00107 0.05590 0.07723 0.00777 155 4YZ -0.00093 -0.02589 -0.08076 -0.13185 0.13498 156 20 C 1S -0.02443 -0.01319 -0.02073 0.00128 -0.00456 157 2S -0.53201 -0.25831 -0.05746 0.07943 0.11148 158 2PX 0.01755 -0.01786 0.03042 0.09223 0.08463 159 2PY -0.04222 -0.01987 -0.00394 0.03847 -0.03204 160 2PZ -0.18540 -0.11062 0.02815 -0.06002 0.05891 161 3S 2.24040 0.32113 0.82341 -0.05362 -0.19881 162 3PX -0.77776 -0.05362 0.55921 -0.35375 -0.33431 163 3PY -0.96136 0.04257 -1.80910 -0.13081 0.67437 164 3PZ 1.10309 0.16226 -0.26240 0.22943 -0.47844 165 4XX -0.08760 -0.08413 -0.16987 -0.22205 -0.11119 166 4YY 0.00832 0.01395 0.01960 0.00068 -0.00502 167 4ZZ 0.07308 0.00566 0.08900 0.22785 0.10768 168 4XY 0.00460 -0.25616 0.02021 -0.01886 -0.04076 169 4XZ 0.03729 0.10689 0.00156 -0.03271 -0.06754 170 4YZ -0.00447 -0.11262 -0.02281 0.05860 0.06881 171 21 H 1S 0.19607 0.02798 0.12707 0.04985 -0.14126 172 2S 0.28929 -0.00157 0.21876 0.15937 -0.31780 173 22 C 1S 0.02440 -0.01311 0.02071 0.00134 0.00458 174 2S 0.53163 -0.25705 0.05672 0.07726 -0.11221 175 2PX -0.01788 -0.01793 -0.03082 0.09099 -0.08570 176 2PY -0.04258 0.01962 -0.00374 -0.03845 -0.03148 177 2PZ 0.18579 -0.11000 -0.02808 -0.06091 -0.05829 178 3S -2.23904 0.31648 -0.82202 -0.05031 0.19968 179 3PX 0.77748 -0.05249 -0.55790 -0.35216 0.33832 180 3PY -0.96013 -0.04446 -1.81007 0.13339 0.67235 181 3PZ -1.10237 0.15936 0.26223 0.23632 0.47560 182 4XX 0.08776 -0.08369 0.17022 -0.22026 0.11419 183 4YY -0.00861 0.01405 -0.01964 0.00073 0.00497 184 4ZZ -0.07281 0.00518 -0.08931 0.22626 -0.11057 185 4XY 0.00469 0.25621 0.02006 0.01849 -0.04113 186 4XZ -0.03733 0.10686 -0.00159 -0.03174 0.06790 187 4YZ -0.00435 0.11268 -0.02281 -0.05796 0.06983 188 23 H 1S -0.19557 0.02744 -0.12723 0.05102 0.14051 189 2S -0.28930 -0.00226 -0.21920 0.16200 0.31573 121 122 123 124 125 V V V V V Eigenvalues -- 1.46360 1.47633 1.48044 1.54388 1.58075 1 1 C 1S -0.03858 -0.00410 -0.02066 -0.00744 -0.01576 2 2S -0.42808 0.21747 -0.20444 0.08554 -0.40598 3 2PX 0.03738 -0.02661 0.02549 0.02088 0.17053 4 2PY 0.05807 0.12144 -0.08798 0.01785 -0.01029 5 2PZ 0.04903 -0.19156 0.06697 -0.00175 -0.00527 6 3S 1.68947 -1.90981 0.69063 -0.31170 0.20193 7 3PX 0.19292 -0.58477 0.36673 -0.63007 -0.07952 8 3PY -0.36918 -1.94564 0.48713 -0.47321 -0.35498 9 3PZ -0.14154 0.26589 -0.47174 0.46783 -0.20957 10 4XX -0.09082 -0.04706 0.02047 -0.04865 0.12723 11 4YY 0.00857 -0.10801 0.11171 0.05336 -0.04548 12 4ZZ 0.04569 0.09292 -0.15748 -0.00780 -0.05302 13 4XY -0.09537 0.23536 -0.18149 -0.10039 -0.07673 14 4XZ -0.10405 0.00722 -0.13550 -0.01148 0.02449 15 4YZ -0.16468 0.01263 -0.04208 -0.02855 -0.10264 16 2 H 1S -0.22625 -0.27756 -0.03597 -0.14356 -0.03881 17 2S -0.31885 -0.51736 0.15317 -0.12452 -0.21244 18 3 C 1S -0.00168 -0.03949 -0.00248 0.00007 -0.01758 19 2S -0.19287 -0.59541 0.05029 -0.17807 -0.53623 20 2PX -0.10288 -0.12022 0.03281 0.05563 0.06315 21 2PY -0.10862 0.04929 0.03895 -0.07649 -0.01527 22 2PZ 0.12214 0.04303 0.01770 0.20759 0.08588 23 3S -0.35663 4.11374 0.21566 -0.30718 2.03321 24 3PX 0.12260 1.09028 -0.23321 0.16471 0.40215 25 3PY 0.55642 2.30114 -0.45294 0.51476 1.01610 26 3PZ -0.30492 -1.88394 0.23801 -0.31893 -1.08774 27 4XX 0.03130 0.09258 -0.20248 -0.12376 0.09148 28 4YY -0.01352 0.01590 0.03559 -0.06559 0.00588 29 4ZZ -0.01642 -0.12960 0.16583 0.22260 -0.04821 30 4XY 0.26322 0.02904 0.18705 -0.33317 0.03787 31 4XZ 0.02013 -0.14568 0.17076 0.10039 0.10077 32 4YZ 0.04985 0.02621 0.00480 -0.27965 -0.01756 33 4 C 1S -0.00214 0.03940 -0.00342 0.00017 0.01757 34 2S -0.20022 0.59395 0.03622 -0.17611 0.53556 35 2PX -0.10373 0.11961 0.02981 0.05541 -0.06326 36 2PY 0.10800 0.04959 -0.04008 0.07643 -0.01515 37 2PZ 0.12256 -0.04126 0.01875 0.20746 -0.08611 38 3S -0.30718 -4.11188 0.31495 -0.31552 -2.03209 39 3PX 0.13412 -1.09381 -0.20618 0.16442 -0.40224 40 3PY -0.58213 2.30340 0.39737 -0.51167 1.01571 41 3PZ -0.32572 1.88616 0.19153 -0.31684 1.08764 42 4XX 0.03217 -0.09687 -0.20047 -0.12396 -0.09049 43 4YY -0.01326 -0.01512 0.03601 -0.06586 -0.00585 44 4ZZ -0.01776 0.13297 0.16294 0.22305 0.04723 45 4XY -0.26360 0.02143 -0.18770 0.33328 0.03692 46 4XZ 0.01874 0.14932 0.16711 0.10029 -0.10112 47 4YZ -0.05020 0.02522 -0.00546 0.27964 -0.01823 48 5 C 1S -0.03862 0.00317 -0.02067 -0.00743 0.01584 49 2S -0.42572 -0.22688 -0.19809 0.08539 0.40623 50 2PX 0.03753 0.02746 0.02476 0.02074 -0.17061 51 2PY -0.05984 0.12261 0.08511 -0.01765 -0.01028 52 2PZ 0.04706 0.19349 0.06233 -0.00149 0.00529 53 3S 1.66842 1.94394 0.64022 -0.30970 -0.20340 54 3PX 0.18566 0.59438 0.35264 -0.62999 0.08043 55 3PY 0.39273 -1.95198 -0.43945 0.47156 -0.35570 56 3PZ -0.13997 -0.27835 -0.46475 0.46801 0.20938 57 4XX -0.09079 0.04604 0.01937 -0.04897 -0.12722 58 4YY 0.00706 0.11062 0.10922 0.05341 0.04548 59 4ZZ 0.04654 -0.09562 -0.15531 -0.00754 0.05322 60 4XY 0.09307 0.24040 0.17595 0.10061 -0.07682 61 4XZ -0.10396 -0.01158 -0.13528 -0.01128 -0.02456 62 4YZ 0.16456 0.01588 0.04202 0.02852 -0.10219 63 6 H 1S -0.22969 0.27406 -0.04246 -0.14353 0.03937 64 2S -0.32544 0.51713 0.14098 -0.12406 0.21283 65 7 C 1S 0.04097 -0.01447 0.01366 -0.01627 0.02509 66 2S 0.58612 -0.20042 -0.01044 -0.23623 0.30271 67 2PX -0.03122 -0.00489 0.10828 -0.05286 0.07012 68 2PY 0.06264 0.01577 -0.03224 -0.05042 -0.01572 69 2PZ 0.03389 0.11393 -0.08877 0.05845 0.07874 70 3S -1.52802 1.91338 -0.78326 1.02449 -1.04053 71 3PX 0.20503 -0.70552 0.14764 -0.27717 -0.42268 72 3PY 0.33364 0.20697 0.26261 -0.17708 -0.06157 73 3PZ -0.27843 -0.18169 0.00101 0.05817 -0.54356 74 4XX 0.17113 0.07064 -0.00076 -0.00381 0.05981 75 4YY 0.04049 -0.00882 0.00903 0.03964 0.00329 76 4ZZ -0.16528 -0.06396 0.01105 -0.04918 -0.04457 77 4XY 0.10149 0.03774 -0.08821 0.17340 -0.00063 78 4XZ -0.02963 -0.07638 -0.01246 0.10938 0.03404 79 4YZ 0.20402 0.04593 0.00516 0.00418 -0.00778 80 8 H 1S 0.15334 -0.14278 0.05836 -0.07757 -0.02204 81 2S 0.11821 -0.27150 0.12526 -0.12147 -0.00823 82 9 H 1S 0.21394 0.05340 0.00836 0.00332 0.19094 83 2S 0.14838 0.08615 0.04775 -0.04031 0.34343 84 10 C 1S 0.04083 0.01520 0.01326 -0.01634 -0.02505 85 2S 0.58426 0.20596 -0.01586 -0.23676 -0.30190 86 2PX -0.03155 0.00747 0.10812 -0.05301 -0.07028 87 2PY -0.06293 0.01577 0.03189 0.05045 -0.01605 88 2PZ 0.03502 -0.11535 -0.08591 0.05838 -0.07863 89 3S -1.50695 -1.94615 -0.73404 1.02595 1.03949 90 3PX 0.19829 0.70982 0.12965 -0.27544 0.42312 91 3PY -0.33654 0.19751 -0.26749 0.17666 -0.06126 92 3PZ -0.27957 0.17738 -0.00377 0.05957 0.54292 93 4XX 0.17167 -0.06805 0.00101 -0.00387 -0.05953 94 4YY 0.04051 0.00920 0.00878 0.03968 -0.00340 95 4ZZ -0.16586 0.06187 0.00945 -0.04921 0.04435 96 4XY -0.10199 0.03835 0.08739 -0.17340 -0.00083 97 4XZ -0.03074 0.07581 -0.01432 0.10935 -0.03419 98 4YZ -0.20426 0.04299 -0.00619 -0.00422 -0.00793 99 11 H 1S 0.15206 0.14538 0.05460 -0.07737 0.02220 100 2S 0.11557 0.27489 0.11831 -0.12145 0.00805 101 12 H 1S 0.21453 -0.05088 0.00948 0.00272 -0.19075 102 2S 0.14890 -0.08293 0.04979 -0.04103 -0.34343 103 13 H 1S 0.10260 0.33068 -0.20289 0.04207 0.22048 104 2S 0.29827 0.70284 -0.17468 0.27153 0.33587 105 14 H 1S 0.10600 -0.33388 -0.19475 0.04205 -0.22023 106 2S 0.30531 -0.70326 -0.15716 0.27124 -0.33593 107 15 C 1S -0.01853 -0.00028 -0.01833 -0.01119 0.00006 108 2S -0.24060 -0.00352 -0.22864 -0.09995 0.00082 109 2PX -0.02430 -0.00033 -0.02198 -0.00732 0.00007 110 2PY 0.00011 0.02339 -0.00047 -0.00004 -0.15037 111 2PZ -0.02461 -0.00066 -0.04448 -0.03856 0.00006 112 3S 0.82008 0.01274 0.82315 0.45564 -0.00309 113 3PX 0.18321 0.00395 0.27568 0.26554 -0.00056 114 3PY 0.00027 0.07054 -0.00140 0.00015 -0.26758 115 3PZ -0.01410 0.00249 0.20565 0.13914 0.00060 116 4XX -0.05804 0.00046 0.05615 -0.04560 -0.00001 117 4YY 0.02261 0.00034 0.02076 0.05052 -0.00012 118 4ZZ 0.02418 -0.00092 -0.08383 -0.01713 0.00011 119 4XY 0.00134 -0.16851 0.00177 -0.00015 -0.04389 120 4XZ -0.01209 0.00052 0.03803 0.00678 0.00007 121 4YZ 0.00158 -0.22660 0.00257 -0.00022 -0.03131 122 16 H 1S -0.04650 -0.00062 -0.03965 0.02953 0.00029 123 2S -0.00247 -0.00006 -0.00475 0.08091 0.00024 124 17 H 1S -0.07298 -0.00168 -0.11632 -0.09064 0.00023 125 2S -0.17994 -0.00336 -0.22837 -0.13913 0.00016 126 18 O 1S -0.00975 -0.01633 -0.00055 -0.00084 0.04374 127 2S -0.10240 -0.25110 0.00152 0.03253 0.87004 128 2PX -0.04941 0.00729 -0.01812 0.01971 0.11808 129 2PY 0.03025 -0.05406 0.01194 0.01480 0.17904 130 2PZ 0.03335 0.04849 0.07343 0.03338 0.00755 131 3S 0.36750 0.83969 -0.02466 0.00710 -2.27140 132 3PX 0.35393 0.08325 0.11499 0.10364 -0.40760 133 3PY -0.07861 0.18154 -0.06207 -0.07380 -0.57646 134 3PZ -0.15778 -0.20586 -0.28987 -0.14683 0.11545 135 4XX -0.14661 -0.09088 0.15093 -0.05932 0.17290 136 4YY -0.02557 -0.09977 -0.03811 0.01239 0.34411 137 4ZZ 0.07512 -0.01024 -0.11414 0.06085 0.10593 138 4XY -0.05207 0.15381 0.03082 -0.04606 0.10534 139 4XZ -0.06031 0.04222 0.07967 -0.06313 -0.22297 140 4YZ -0.08075 0.14447 0.11486 -0.05908 0.06724 141 19 O 1S -0.00990 0.01622 -0.00096 -0.00091 -0.04382 142 2S -0.10450 0.25027 -0.00494 0.03106 -0.87085 143 2PX -0.04927 -0.00790 -0.01787 0.01925 -0.11776 144 2PY -0.02994 -0.05469 -0.01041 -0.01458 0.17914 145 2PZ 0.03453 -0.04646 0.07412 0.03341 -0.00758 146 3S 0.37566 -0.83675 -0.00367 0.01021 2.27445 147 3PX 0.35531 -0.07779 0.11618 0.10500 0.40653 148 3PY 0.07779 0.18380 0.05681 0.07345 -0.57779 149 3PZ -0.16162 0.19744 -0.29346 -0.14721 -0.11498 150 4XX -0.14823 0.09329 0.14902 -0.05969 -0.17327 151 4YY -0.02615 0.09861 -0.04091 0.01192 -0.34433 152 4ZZ 0.07558 0.00817 -0.11456 0.06064 -0.10599 153 4XY 0.04996 0.15346 -0.03419 0.04651 0.10544 154 4XZ -0.06025 -0.04085 0.08084 -0.06265 0.22312 155 4YZ 0.07892 0.14223 -0.11806 0.05947 0.06758 156 20 C 1S 0.01789 -0.00983 0.01192 0.01095 -0.01994 157 2S 0.20909 -0.46539 0.17958 0.32011 -0.04614 158 2PX 0.02023 -0.15312 0.05126 0.13032 0.01473 159 2PY -0.01772 -0.08540 -0.04646 0.01340 -0.00339 160 2PZ 0.06347 -0.04050 0.09693 0.12339 -0.03557 161 3S -0.66658 1.39514 -0.38923 -0.56541 -0.69277 162 3PX 0.18816 -0.15803 -0.00654 -0.04930 0.95706 163 3PY -0.16022 -0.16898 0.02867 -0.13268 0.17286 164 3PZ -0.32495 0.28072 -0.20010 -0.22526 -0.41232 165 4XX 0.11074 0.07080 -0.16904 0.06311 -0.04929 166 4YY 0.04569 0.01257 0.07052 0.08400 -0.00126 167 4ZZ -0.15790 -0.05510 0.07067 -0.19085 -0.04432 168 4XY 0.00791 -0.00072 0.17026 0.12014 0.03171 169 4XZ 0.04433 0.08287 -0.10357 -0.03778 -0.01088 170 4YZ -0.09242 0.03209 0.21904 0.02617 0.04382 171 21 H 1S 0.03944 0.01489 0.07652 0.06707 -0.10846 172 2S -0.03285 -0.06930 -0.09845 0.04405 -0.07626 173 22 C 1S 0.01774 0.01029 0.01175 0.01102 0.01993 174 2S 0.20337 0.47197 0.16906 0.32112 0.04514 175 2PX 0.01852 0.15482 0.04757 0.13041 -0.01504 176 2PY 0.01884 -0.08431 0.04842 -0.01328 -0.00308 177 2PZ 0.06269 0.04320 0.09603 0.12370 0.03537 178 3S -0.65080 -1.41102 -0.35784 -0.56796 0.69453 179 3PX 0.18578 0.15883 -0.01075 -0.05012 -0.95639 180 3PY 0.15995 -0.16713 -0.02329 0.12972 0.17180 181 3PZ -0.32178 -0.28784 -0.19299 -0.22594 0.41285 182 4XX 0.11112 -0.07415 -0.16713 0.06313 0.04990 183 4YY 0.04580 -0.01047 0.07067 0.08393 0.00093 184 4ZZ -0.15819 0.05572 0.06937 -0.19071 0.04433 185 4XY -0.00771 -0.00463 -0.17031 -0.11999 0.03151 186 4XZ 0.04510 -0.08481 -0.10145 -0.03806 0.01144 187 4YZ 0.09191 0.02796 -0.21949 -0.02607 0.04350 188 23 H 1S 0.03922 -0.01259 0.07753 0.06703 0.10843 189 2S -0.03416 0.06734 -0.09949 0.04304 0.07581 126 127 128 129 130 V V V V V Eigenvalues -- 1.63308 1.65281 1.65741 1.71052 1.72673 1 1 C 1S 0.03773 -0.00182 -0.07579 -0.00668 0.00879 2 2S 0.55742 -0.15572 -0.82247 -0.09182 -0.08692 3 2PX -0.03005 0.01836 0.06153 -0.02530 -0.05370 4 2PY -0.01337 -0.00473 0.03521 -0.10085 -0.00139 5 2PZ -0.05013 0.10180 0.08892 -0.02786 0.06079 6 3S -2.69723 1.96095 2.82136 0.32197 0.15385 7 3PX 0.23249 0.29414 -0.27478 0.05194 -0.21653 8 3PY -0.59905 1.22745 -0.34810 0.76354 0.28885 9 3PZ 0.05745 -0.08631 -0.74212 -0.00393 0.00048 10 4XX 0.11785 -0.09998 0.03375 0.01614 0.05306 11 4YY 0.08098 0.00647 -0.04935 -0.00201 -0.09149 12 4ZZ -0.20844 0.13972 -0.06658 0.00054 0.10058 13 4XY -0.10026 0.04831 0.14307 -0.10144 0.05393 14 4XZ -0.19313 0.16977 0.03379 0.07147 0.05213 15 4YZ 0.03238 0.02835 0.13383 0.11174 -0.14222 16 2 H 1S 0.09912 0.08497 -0.46143 0.09874 0.14098 17 2S 0.05861 0.25522 -0.44855 0.35997 0.09558 18 3 C 1S -0.01516 0.02558 -0.00446 -0.00740 0.01019 19 2S -0.29107 0.51557 -0.02428 -0.06310 0.10011 20 2PX 0.03198 0.01987 -0.04078 -0.08807 -0.02879 21 2PY -0.01190 0.02428 -0.04857 0.06997 -0.04395 22 2PZ 0.07251 -0.11145 0.07970 0.09061 -0.05382 23 3S 1.76347 -3.05333 -0.27286 0.01729 -0.39229 24 3PX 0.37979 -0.94003 0.07569 -0.04994 0.07611 25 3PY 0.14588 -1.48954 0.20964 -0.29484 0.08724 26 3PZ -1.21891 1.84471 0.10840 0.15587 0.17323 27 4XX -0.13604 0.03549 -0.10285 0.11055 0.06006 28 4YY -0.01975 0.00806 0.03739 -0.09615 0.13892 29 4ZZ 0.15326 -0.06425 0.04223 -0.01851 -0.20313 30 4XY 0.07117 -0.09291 -0.05375 0.06198 0.02255 31 4XZ 0.15976 -0.10372 -0.09867 -0.20894 -0.03095 32 4YZ -0.02197 0.00869 -0.14308 0.02295 0.01229 33 4 C 1S 0.01515 -0.02553 -0.00470 -0.00742 0.01029 34 2S 0.29152 -0.51511 -0.02898 -0.06390 0.10126 35 2PX -0.03206 -0.01950 -0.04102 -0.08792 -0.02880 36 2PY -0.01195 0.02380 0.04886 -0.07005 0.04398 37 2PZ -0.07249 0.11045 0.08083 0.09065 -0.05372 38 3S -1.76484 3.05630 -0.24356 0.02035 -0.40105 39 3PX -0.38068 0.94008 0.08485 -0.05016 0.07448 40 3PY 0.14598 -1.48712 -0.22240 0.29370 -0.08607 41 3PZ 1.22056 -1.84666 0.08903 0.15506 0.17790 42 4XX 0.13563 -0.03451 -0.10368 0.11082 0.06005 43 4YY 0.01999 -0.00830 0.03712 -0.09607 0.13893 44 4ZZ -0.15319 0.06365 0.04346 -0.01873 -0.20318 45 4XY 0.07089 -0.09311 0.05283 -0.06198 -0.02244 46 4XZ -0.15975 0.10442 -0.09736 -0.20877 -0.03110 47 4YZ -0.02166 0.00702 0.14331 -0.02305 -0.01216 48 5 C 1S -0.03797 0.00258 -0.07559 -0.00671 0.00868 49 2S -0.56012 0.16411 -0.81867 -0.09215 -0.08845 50 2PX 0.03010 -0.01876 0.06113 -0.02508 -0.05369 51 2PY -0.01324 -0.00457 -0.03516 0.10080 0.00157 52 2PZ 0.05040 -0.10274 0.08777 -0.02781 0.06115 53 3S 2.70676 -1.99001 2.79395 0.32266 0.15991 54 3PX -0.23199 -0.29207 -0.27601 0.05235 -0.21775 55 3PY -0.60052 1.22620 0.36022 -0.76303 -0.29184 56 3PZ -0.05996 0.09392 -0.73962 -0.00510 0.00225 57 4XX -0.11778 0.09969 0.03483 0.01598 0.05264 58 4YY -0.08106 -0.00626 -0.04887 -0.00198 -0.09183 59 4ZZ 0.20804 -0.13886 -0.06855 0.00059 0.10112 60 4XY -0.10080 0.04962 -0.14246 0.10129 -0.05397 61 4XZ 0.19287 -0.16980 0.03163 0.07138 0.05209 62 4YZ 0.03163 0.02963 -0.13380 -0.11143 0.14189 63 6 H 1S -0.10016 -0.08066 -0.46153 0.09857 0.14114 64 2S -0.05905 -0.25158 -0.45019 0.35965 0.09607 65 7 C 1S -0.02044 0.03121 0.03077 0.01014 -0.00476 66 2S -0.29052 0.41994 0.30610 0.15902 -0.04308 67 2PX -0.01808 -0.02394 0.06182 -0.07384 0.02471 68 2PY 0.02955 -0.03946 -0.00770 -0.01729 0.09670 69 2PZ 0.00122 -0.05408 -0.00373 0.08698 0.00214 70 3S 1.54153 -2.25461 -1.41039 -0.40818 0.23755 71 3PX -0.37142 0.65385 0.30519 0.21485 0.04471 72 3PY 0.19884 -0.44345 0.47956 -0.07850 -0.26643 73 3PZ -0.00221 0.22146 -0.12703 -0.25987 0.06340 74 4XX -0.02474 -0.01136 -0.11020 -0.10384 -0.00145 75 4YY 0.01564 -0.01798 0.03402 0.14719 -0.09812 76 4ZZ 0.01175 0.05179 0.10588 -0.03438 0.09457 77 4XY 0.01445 -0.04845 -0.18837 0.17657 0.10369 78 4XZ -0.03648 0.05502 -0.07701 0.21771 0.05808 79 4YZ -0.09349 0.04908 -0.03996 -0.08387 -0.20334 80 8 H 1S -0.14650 0.18506 0.14362 0.06165 0.03279 81 2S -0.10570 0.25978 0.06900 -0.12832 -0.06741 82 9 H 1S -0.01169 -0.03133 0.10052 0.04117 -0.07669 83 2S -0.05000 -0.04726 0.15688 0.01851 -0.04734 84 10 C 1S 0.02056 -0.03155 0.03040 0.01024 -0.00494 85 2S 0.29153 -0.42340 0.30128 0.16001 -0.04552 86 2PX 0.01848 0.02329 0.06190 -0.07382 0.02506 87 2PY 0.02937 -0.03930 0.00726 0.01733 -0.09681 88 2PZ -0.00147 0.05417 -0.00317 0.08692 0.00195 89 3S -1.54744 2.27001 -1.38482 -0.41227 0.24398 90 3PX 0.37276 -0.65715 0.29784 0.21556 0.04472 91 3PY 0.19739 -0.43891 -0.48356 0.07910 0.26522 92 3PZ 0.00140 -0.21930 -0.12968 -0.25946 0.06369 93 4XX 0.02446 0.01226 -0.11018 -0.10351 -0.00132 94 4YY -0.01565 0.01772 0.03419 0.14714 -0.09815 95 4ZZ -0.01132 -0.05272 0.10550 -0.03458 0.09435 96 4XY 0.01500 -0.04991 0.18804 -0.17655 -0.10399 97 4XZ 0.03611 -0.05435 -0.07745 0.21759 0.05853 98 4YZ -0.09336 0.04881 0.04070 0.08375 0.20318 99 11 H 1S 0.14700 -0.18640 0.14143 0.06216 0.03230 100 2S 0.10594 -0.26038 0.06595 -0.12786 -0.06777 101 12 H 1S 0.01210 0.03007 0.10066 0.04137 -0.07747 102 2S 0.05045 0.04562 0.15699 0.01847 -0.04784 103 13 H 1S 0.05856 -0.28531 -0.08856 -0.18709 0.06396 104 2S 0.26056 -0.65742 0.07385 -0.06494 0.03424 105 14 H 1S -0.05923 0.28660 -0.08594 -0.18699 0.06368 106 2S -0.26106 0.65687 0.08044 -0.06483 0.03330 107 15 C 1S -0.00005 0.00020 -0.04333 0.01433 -0.05711 108 2S -0.00063 0.00189 -0.43857 0.31479 -0.74149 109 2PX -0.00001 0.00003 0.00689 0.00172 0.06926 110 2PY 0.18002 -0.02276 -0.00055 0.00012 0.00008 111 2PZ -0.00018 0.00036 -0.09972 -0.02443 -0.13088 112 3S 0.00297 -0.00839 2.04876 -1.09836 3.44679 113 3PX 0.00036 -0.00163 0.38447 -0.25972 0.59613 114 3PY 0.49188 -0.06218 -0.00113 0.00012 0.00010 115 3PZ -0.00020 0.00025 -0.08457 0.52912 -0.47023 116 4XX 0.00002 -0.00013 0.01572 -0.03705 -0.09961 117 4YY 0.00012 -0.00009 0.06293 -0.05466 0.29686 118 4ZZ -0.00009 0.00013 -0.05268 0.08904 -0.16088 119 4XY -0.00579 -0.13822 -0.00083 0.00000 -0.00005 120 4XZ 0.00009 -0.00008 0.04995 0.19049 0.06645 121 4YZ -0.12917 -0.09207 -0.00051 -0.00001 0.00002 122 16 H 1S -0.00030 0.00080 -0.19301 0.06735 -0.25841 123 2S -0.00023 0.00046 -0.11802 0.14046 -0.28795 124 17 H 1S -0.00020 0.00087 -0.19429 -0.03644 -0.19795 125 2S -0.00043 0.00115 -0.26326 -0.06463 -0.33616 126 18 O 1S -0.00748 0.01326 -0.00497 -0.04329 0.03276 127 2S -0.07672 0.23177 -0.04630 -0.52536 0.54054 128 2PX 0.07005 0.01768 -0.09544 -0.01544 -0.04341 129 2PY -0.03302 0.04922 0.09434 0.01450 0.17532 130 2PZ -0.09608 -0.06592 0.12547 0.05493 0.02431 131 3S 0.33425 -0.69430 0.30534 1.86508 -1.64914 132 3PX -0.43686 -0.18624 0.71637 0.23606 0.59233 133 3PY 0.34017 -0.17754 -0.43571 0.37367 -0.95581 134 3PZ 0.33278 0.07697 -0.57158 -0.24025 -0.46095 135 4XX 0.17512 0.22767 -0.01256 -0.11519 0.11234 136 4YY -0.21391 0.06373 -0.08668 -0.29641 0.15586 137 4ZZ -0.04458 -0.12470 0.05937 0.03366 0.11202 138 4XY 0.06171 0.14539 0.01091 -0.05924 -0.10070 139 4XZ -0.04716 0.06924 0.04797 0.23565 -0.09709 140 4YZ 0.19936 0.26924 0.08864 -0.01320 0.09866 141 19 O 1S 0.00749 -0.01316 -0.00518 -0.04323 0.03283 142 2S 0.07659 -0.23071 -0.05024 -0.52441 0.54187 143 2PX -0.07053 -0.01688 -0.09573 -0.01536 -0.04331 144 2PY -0.03329 0.04988 -0.09356 -0.01468 -0.17555 145 2PZ 0.09645 0.06476 0.12574 0.05498 0.02415 146 3S -0.33403 0.68928 0.31655 1.86231 -1.65349 147 3PX 0.43892 0.17999 0.71766 0.23567 0.59123 148 3PY 0.34169 -0.18043 0.43222 -0.37284 0.95678 149 3PZ -0.33423 -0.07200 -0.57131 -0.24003 -0.46037 150 4XX -0.17500 -0.22733 -0.01434 -0.11504 0.11294 151 4YY 0.21368 -0.06279 -0.08852 -0.29594 0.15616 152 4ZZ 0.04464 0.12433 0.06016 0.03370 0.11202 153 4XY 0.06157 0.14569 -0.00933 0.05922 0.10052 154 4XZ 0.04722 -0.06983 0.04754 0.23536 -0.09724 155 4YZ 0.19894 0.26989 -0.08653 0.01328 -0.09904 156 20 C 1S 0.02907 0.01203 0.04928 0.02586 0.02308 157 2S 0.18140 0.37634 0.63815 0.26936 0.12328 158 2PX 0.05032 0.15996 0.00372 0.01476 0.00176 159 2PY 0.12531 -0.00089 0.07939 -0.06470 0.09285 160 2PZ -0.02920 0.10101 0.04801 0.03405 0.01943 161 3S -0.25906 -1.39300 -2.15926 -1.05159 -0.85992 162 3PX -0.63056 0.04979 0.05218 0.26702 -0.02073 163 3PY -1.41194 0.36545 -0.93847 -0.25032 -0.67332 164 3PZ 0.48313 -0.18594 -0.45187 -0.20214 0.07780 165 4XX 0.13922 0.20918 -0.12489 0.00392 0.05158 166 4YY -0.00279 0.01051 0.02822 -0.03232 0.00612 167 4ZZ -0.06391 -0.26065 0.11405 0.08821 -0.00677 168 4XY 0.13118 -0.00566 -0.11864 0.12704 0.26547 169 4XZ 0.14256 0.02804 0.00244 0.17495 0.15377 170 4YZ -0.09091 -0.08370 -0.18793 0.09293 0.05866 171 21 H 1S 0.35055 0.11310 0.19971 0.16724 0.21314 172 2S 0.69468 0.00020 0.30334 0.14988 0.32078 173 22 C 1S -0.02898 -0.01251 0.04930 0.02592 0.02308 174 2S -0.18013 -0.38304 0.63514 0.27005 0.12344 175 2PX -0.05029 -0.16005 0.00222 0.01481 0.00169 176 2PY 0.12498 -0.00044 -0.07989 0.06463 -0.09290 177 2PZ 0.02941 -0.10156 0.04695 0.03398 0.01970 178 3S 0.25430 1.41308 -2.14525 -1.05609 -0.86296 179 3PX 0.63061 -0.05071 0.04780 0.26785 -0.01715 180 3PY -1.40924 0.35790 0.94781 0.24874 0.67138 181 3PZ -0.48412 0.19104 -0.44825 -0.20262 0.07552 182 4XX -0.13986 -0.20792 -0.12633 0.00392 0.05199 183 4YY 0.00289 -0.01078 0.02823 -0.03245 0.00593 184 4ZZ 0.06441 0.25953 0.11626 0.08833 -0.00708 185 4XY 0.13168 -0.00707 0.11800 -0.12699 -0.26562 186 4XZ -0.14273 -0.02771 0.00260 0.17505 0.15382 187 4YZ -0.09066 -0.08585 0.18733 -0.09288 -0.05866 188 23 H 1S -0.34994 -0.11452 0.19971 0.16737 0.21280 189 2S -0.69369 -0.00236 0.30561 0.14973 0.31937 131 132 133 134 135 V V V V V Eigenvalues -- 1.75631 1.76378 1.78708 1.85416 1.86719 1 1 C 1S -0.02967 -0.00791 -0.01410 -0.00014 -0.00117 2 2S -0.49025 -0.38276 -0.11998 0.18768 0.08897 3 2PX -0.06465 -0.11738 0.10730 -0.03805 0.06737 4 2PY -0.11740 -0.14541 -0.01740 0.06761 0.10997 5 2PZ 0.13145 0.15714 -0.05672 -0.06584 0.02065 6 3S 1.23517 0.88353 0.62348 0.33407 -0.12132 7 3PX -0.67305 0.28674 -0.13616 0.22852 -0.36300 8 3PY 0.75454 0.94764 0.56935 0.53449 -0.30414 9 3PZ 0.69046 -0.04705 0.28772 0.69415 0.00414 10 4XX -0.12811 -0.01289 0.00669 0.29630 0.04170 11 4YY -0.03035 0.04414 0.02540 -0.16242 -0.07620 12 4ZZ 0.10943 -0.01954 -0.01636 -0.14598 0.07414 13 4XY -0.09108 0.16788 -0.10861 0.06685 -0.12184 14 4XZ -0.04308 -0.09472 0.09464 0.16266 0.08259 15 4YZ 0.05086 -0.05752 0.17806 0.40532 -0.12627 16 2 H 1S 0.08171 0.07617 0.05827 0.17918 0.02834 17 2S 0.14012 0.26755 0.14011 0.17137 -0.11328 18 3 C 1S 0.02315 -0.00046 0.00814 0.01855 0.00393 19 2S 0.23349 -0.09120 0.10261 0.02227 0.02763 20 2PX 0.01463 -0.03946 -0.08582 -0.05056 -0.01026 21 2PY -0.00983 -0.01935 0.12565 -0.09453 -0.06216 22 2PZ 0.03756 0.10126 0.08801 0.05160 -0.02813 23 3S -2.08497 -0.18801 -0.44293 -1.29580 -0.18049 24 3PX -0.46361 -0.20883 -0.06430 -0.30937 0.15471 25 3PY -0.17670 -0.17437 -0.26253 -0.47881 0.26544 26 3PZ 1.35364 0.33646 0.34173 0.63387 -0.08193 27 4XX -0.06172 -0.09347 0.05612 0.08980 0.02764 28 4YY -0.00632 0.09518 -0.08860 -0.12913 0.08317 29 4ZZ 0.03617 0.01076 0.05456 0.00356 -0.12676 30 4XY 0.02795 0.09484 0.12432 -0.02651 -0.02736 31 4XZ -0.03771 -0.08405 -0.16832 -0.11291 0.08669 32 4YZ 0.02155 -0.16544 -0.00879 -0.02593 -0.02088 33 4 C 1S -0.02312 -0.00066 0.00812 -0.01856 0.00396 34 2S -0.23275 -0.09355 0.10275 -0.02192 0.02800 35 2PX -0.01419 -0.03952 -0.08598 0.05061 -0.01019 36 2PY -0.00967 0.01911 -0.12564 -0.09449 0.06242 37 2PZ -0.03838 0.10121 0.08790 -0.05195 -0.02811 38 3S 2.08587 -0.16925 -0.44172 1.29614 -0.18393 39 3PX 0.46492 -0.20467 -0.06408 0.30964 0.15400 40 3PY -0.17717 0.17032 0.26278 -0.47871 -0.26510 41 3PZ -1.35506 0.32493 0.34055 -0.63415 -0.08054 42 4XX 0.06202 -0.09327 0.05596 -0.08950 0.02741 43 4YY 0.00641 0.09526 -0.08863 0.12894 0.08314 44 4ZZ -0.03671 0.01075 0.05467 -0.00358 -0.12642 45 4XY 0.02883 -0.09476 -0.12418 -0.02660 0.02723 46 4XZ 0.03832 -0.08358 -0.16834 0.11327 0.08695 47 4YZ 0.02076 0.16555 0.00883 -0.02584 0.02122 48 5 C 1S 0.02975 -0.00771 -0.01407 0.00016 -0.00123 49 2S 0.49226 -0.37961 -0.11924 -0.18692 0.08807 50 2PX 0.06488 -0.11702 0.10728 0.03821 0.06729 51 2PY -0.11813 0.14471 0.01724 0.06740 -0.10961 52 2PZ -0.13225 0.15638 -0.05692 0.06587 0.02063 53 3S -1.24022 0.87133 0.62273 -0.33602 -0.11788 54 3PX 0.67156 0.28944 -0.13515 -0.22873 -0.36256 55 3PY 0.75964 -0.94073 -0.56874 0.53610 0.30223 56 3PZ -0.69043 -0.05172 0.28636 -0.69370 0.00495 57 4XX 0.12820 -0.01241 0.00671 -0.29613 0.04151 58 4YY 0.02991 0.04434 0.02565 0.16222 -0.07576 59 4ZZ -0.10905 -0.01997 -0.01657 0.14608 0.07389 60 4XY -0.09061 -0.16808 0.10852 0.06707 0.12181 61 4XZ 0.04340 -0.09496 0.09476 -0.16201 0.08258 62 4YZ 0.05120 0.05839 -0.17809 0.40543 0.12631 63 6 H 1S -0.08188 0.07573 0.05804 -0.17938 0.02800 64 2S -0.14147 0.26621 0.14002 -0.17168 -0.11276 65 7 C 1S -0.11945 0.00940 0.00640 -0.01896 -0.00252 66 2S -1.51887 0.23307 -0.01047 0.03050 -0.15020 67 2PX 0.17281 0.03769 -0.06608 0.00081 0.01733 68 2PY 0.05884 0.20220 -0.11771 0.03571 -0.06353 69 2PZ -0.03798 -0.02761 0.04984 0.13602 0.02517 70 3S 4.86519 -0.66912 -0.12046 0.12269 0.38929 71 3PX -0.42900 0.14504 0.11756 -0.61173 -0.03813 72 3PY 0.99757 -0.27896 0.03314 -0.16144 0.02122 73 3PZ 0.14073 -0.18806 -0.19244 -1.32478 0.13217 74 4XX 0.02531 0.05652 -0.14065 -0.19508 -0.02349 75 4YY 0.03286 -0.16119 0.28465 0.04714 0.08102 76 4ZZ -0.11568 0.08540 -0.14124 0.12647 -0.03638 77 4XY 0.13586 0.36216 0.06106 -0.00781 -0.13138 78 4XZ 0.16437 0.08308 0.21293 0.21248 0.05619 79 4YZ 0.01550 -0.21423 0.06989 -0.25382 -0.03430 80 8 H 1S -0.37090 0.02148 -0.00488 -0.34102 0.02869 81 2S -0.29019 0.01761 -0.03845 -0.43365 -0.00638 82 9 H 1S -0.43979 0.06583 0.04315 0.16852 -0.10103 83 2S -0.20393 0.02874 -0.00371 0.32006 -0.01255 84 10 C 1S 0.11936 0.00998 0.00657 0.01891 -0.00251 85 2S 1.51726 0.24024 -0.00813 -0.03081 -0.15036 86 2PX -0.17282 0.03671 -0.06642 -0.00084 0.01758 87 2PY 0.05954 -0.20194 0.11785 0.03579 0.06364 88 2PZ 0.03793 -0.02757 0.04990 -0.13610 0.02508 89 3S -4.86059 -0.69025 -0.12799 -0.12129 0.38807 90 3PX 0.42823 0.14694 0.11889 0.61154 -0.03856 91 3PY 0.99669 0.28339 -0.03182 -0.16175 -0.02128 92 3PZ -0.13894 -0.18716 -0.19221 1.32480 0.13165 93 4XX -0.02569 0.05671 -0.14060 0.19516 -0.02335 94 4YY -0.03271 -0.16138 0.28464 -0.04739 0.08092 95 4ZZ 0.11596 0.08568 -0.14120 -0.12628 -0.03643 96 4XY 0.13769 -0.36168 -0.06086 -0.00733 0.13175 97 4XZ -0.16499 0.08198 0.21269 -0.21293 0.05607 98 4YZ 0.01478 0.21409 -0.06987 -0.25454 0.03419 99 11 H 1S 0.37071 0.02344 -0.00427 0.34060 0.02859 100 2S 0.29020 0.01943 -0.03775 0.43361 -0.00622 101 12 H 1S 0.43919 0.06788 0.04367 -0.16866 -0.10092 102 2S 0.20352 0.02929 -0.00370 -0.32002 -0.01224 103 13 H 1S -0.11195 -0.25300 -0.19339 -0.13835 0.13869 104 2S -0.30636 -0.10194 -0.09258 -0.21649 0.10196 105 14 H 1S 0.11358 -0.25179 -0.19344 0.13850 0.13854 106 2S 0.30678 -0.09895 -0.09223 0.21650 0.10179 107 15 C 1S -0.00003 -0.00627 -0.04571 -0.00002 -0.03388 108 2S -0.00026 -0.07893 -0.69064 -0.00023 -0.32430 109 2PX 0.00024 -0.05935 -0.05878 0.00005 -0.07139 110 2PY -0.03806 -0.00020 -0.00013 -0.00959 0.00021 111 2PZ -0.00025 0.05751 -0.01961 -0.00003 0.00125 112 3S 0.00280 -0.17866 2.29767 0.00102 1.07636 113 3PX 0.00023 0.09042 0.55978 -0.00014 0.67981 114 3PY -0.02983 -0.00024 -0.00003 -0.01258 0.00042 115 3PZ -0.00008 -0.01050 -0.60066 -0.00045 0.04245 116 4XX -0.00048 0.14172 0.13095 -0.00010 0.26163 117 4YY 0.00085 -0.24500 0.02663 0.00019 -0.44377 118 4ZZ -0.00032 0.09518 -0.13736 -0.00009 0.21979 119 4XY 0.03017 0.00009 0.00004 0.01176 0.00002 120 4XZ 0.00055 -0.17239 -0.17319 0.00009 -0.22757 121 4YZ -0.00423 0.00004 -0.00011 0.04275 -0.00003 122 16 H 1S -0.00014 0.00034 -0.22872 -0.00016 -0.09203 123 2S -0.00030 0.05691 -0.16397 -0.00026 0.16195 124 17 H 1S -0.00019 -0.01043 -0.04112 0.00005 -0.30867 125 2S -0.00026 -0.02172 -0.11724 0.00006 -0.14922 126 18 O 1S 0.01106 0.00116 0.03607 0.00670 0.00856 127 2S 0.23893 -0.03262 0.54011 0.07443 0.24012 128 2PX 0.00680 -0.01054 -0.00135 -0.00229 0.05484 129 2PY 0.00724 -0.06511 -0.00114 -0.01634 0.05570 130 2PZ -0.02868 -0.02577 -0.02703 -0.00788 0.02036 131 3S -0.80442 0.00133 -1.80237 -0.40810 -0.60346 132 3PX -0.11615 -0.18264 0.03941 -0.09162 -0.15269 133 3PY -0.07916 0.22628 -0.45859 -0.02665 -0.21725 134 3PZ 0.11024 0.21366 0.00737 0.05992 -0.06304 135 4XX 0.10473 0.02668 0.10941 -0.02273 -0.00561 136 4YY 0.06226 0.07221 0.28646 0.05904 0.10120 137 4ZZ -0.01696 -0.11659 -0.05048 0.01006 0.05598 138 4XY 0.05960 0.10469 0.12072 0.00144 0.00875 139 4XZ -0.00365 0.02997 -0.18251 -0.01229 0.09857 140 4YZ 0.04493 -0.04011 0.08417 -0.02120 -0.13377 141 19 O 1S -0.01103 0.00106 0.03603 -0.00672 0.00864 142 2S -0.23813 -0.03445 0.53897 -0.07413 0.24052 143 2PX -0.00677 -0.01053 -0.00144 0.00234 0.05458 144 2PY 0.00664 0.06526 0.00132 -0.01641 -0.05515 145 2PZ 0.02890 -0.02555 -0.02698 0.00782 0.02028 146 3S 0.80261 0.00781 -1.79894 0.40765 -0.60589 147 3PX 0.11789 -0.18182 0.03995 0.09222 -0.15260 148 3PY -0.07679 -0.22743 0.45796 -0.02630 0.21670 149 3PZ -0.11225 0.21287 0.00698 -0.06009 -0.06254 150 4XX -0.10475 0.02593 0.10911 0.02245 -0.00578 151 4YY -0.06244 0.07157 0.28610 -0.05896 0.10277 152 4ZZ 0.01773 -0.11641 -0.05052 -0.00984 0.05511 153 4XY 0.06039 -0.10433 -0.12059 0.00135 -0.00971 154 4XZ 0.00348 0.02991 -0.18234 0.01217 0.09917 155 4YZ 0.04475 0.04048 -0.08412 -0.02137 0.13425 156 20 C 1S -0.03249 0.00289 0.00617 0.00556 0.01965 157 2S -0.39634 0.05743 0.03063 0.00289 0.30417 158 2PX -0.11000 -0.08033 -0.05361 -0.03873 -0.14775 159 2PY -0.03910 -0.08329 0.00265 -0.01452 0.04939 160 2PZ 0.07949 0.02669 -0.02059 0.02323 0.19088 161 3S 1.19147 0.35884 0.21226 -0.21510 -0.37979 162 3PX 1.18266 0.00539 -0.10456 0.34641 0.06179 163 3PY -0.01897 0.53780 0.20208 0.00265 -0.08662 164 3PZ -0.68681 -0.24109 -0.02667 -0.47503 -0.14256 165 4XX 0.02920 -0.06315 0.00692 -0.00794 -0.11102 166 4YY 0.00465 0.02790 0.02217 0.01073 0.14206 167 4ZZ -0.06606 0.02775 -0.01878 0.00037 -0.04267 168 4XY 0.05555 -0.16178 -0.04363 0.00019 -0.22579 169 4XZ 0.00796 -0.09872 -0.07666 0.00108 0.25817 170 4YZ 0.11189 0.00564 -0.05145 0.02829 0.22503 171 21 H 1S -0.22950 -0.11921 -0.10864 -0.05042 0.28258 172 2S -0.50896 -0.31502 -0.03156 -0.18233 -0.07311 173 22 C 1S 0.03252 0.00301 0.00621 -0.00556 0.01968 174 2S 0.39630 0.05859 0.03062 -0.00254 0.30475 175 2PX 0.11034 -0.07998 -0.05357 0.03887 -0.14782 176 2PY -0.03946 0.08297 -0.00269 -0.01446 -0.04879 177 2PZ -0.07965 0.02609 -0.02079 -0.02333 0.19101 178 3S -1.19483 0.35691 0.21320 0.21488 -0.38029 179 3PX -1.18226 -0.00223 -0.10720 -0.34595 0.06380 180 3PY -0.01568 -0.53555 -0.20122 0.00243 0.08841 181 3PZ 0.68832 -0.23630 -0.02478 0.47496 -0.14209 182 4XX -0.02852 -0.06353 0.00690 0.00789 -0.11117 183 4YY -0.00498 0.02792 0.02219 -0.01093 0.14236 184 4ZZ 0.06588 0.02832 -0.01861 -0.00001 -0.04272 185 4XY 0.05406 0.16198 0.04366 -0.00011 0.22669 186 4XZ -0.00703 -0.09872 -0.07656 -0.00097 0.25901 187 4YZ 0.11166 -0.00517 0.05153 0.02888 -0.22521 188 23 H 1S 0.23049 -0.11800 -0.10821 0.05001 0.28346 189 2S 0.51074 -0.31157 -0.03059 0.18234 -0.07272 136 137 138 139 140 V V V V V Eigenvalues -- 1.89050 1.90424 1.93702 1.97110 1.98520 1 1 C 1S 0.00551 -0.00193 -0.00840 0.00251 -0.03298 2 2S 0.08145 0.11478 -0.05058 0.27178 -0.52087 3 2PX 0.04023 0.02902 -0.01703 -0.01383 0.00728 4 2PY 0.08796 0.01542 -0.02839 0.12632 -0.12707 5 2PZ 0.01146 0.05077 0.00611 0.12328 0.05420 6 3S -0.14576 0.07828 0.38950 -0.41866 1.69144 7 3PX -0.10161 -0.11234 0.12850 -0.00629 -0.09560 8 3PY -0.20495 0.23542 0.07069 -0.07228 -0.29714 9 3PZ -0.24489 0.21112 -0.09582 -0.25901 -0.09154 10 4XX -0.00307 0.13761 -0.04602 -0.02549 -0.08068 11 4YY -0.15901 0.01410 0.10202 0.03267 0.41065 12 4ZZ 0.15380 -0.09264 -0.05845 0.04121 -0.27219 13 4XY -0.02614 -0.03324 -0.00653 -0.17001 0.14412 14 4XZ 0.02960 0.23813 0.03459 0.04920 0.06368 15 4YZ 0.00683 -0.00978 0.04576 -0.27067 0.15064 16 2 H 1S 0.09012 0.01140 -0.10160 0.08946 -0.59800 17 2S -0.10349 0.10300 0.02386 -0.00322 -0.13176 18 3 C 1S -0.00032 0.00747 0.00070 -0.00312 0.00183 19 2S -0.01061 0.26894 -0.03609 -0.15730 0.01325 20 2PX -0.01735 -0.00391 0.00685 0.02029 0.00938 21 2PY 0.06908 0.06869 -0.05582 -0.12090 -0.20159 22 2PZ 0.01010 -0.04639 0.00109 0.00849 -0.04279 23 3S 0.22034 -0.46194 -0.02377 0.36736 -0.05270 24 3PX 0.11745 -0.10728 -0.15328 -0.04185 -0.20980 25 3PY -0.07648 -0.04194 -0.05993 0.08943 0.44114 26 3PZ -0.09566 0.23097 0.16590 -0.01485 0.57862 27 4XX 0.05512 0.19073 0.00228 0.01223 -0.07466 28 4YY 0.00513 -0.18437 -0.02678 0.19351 -0.05155 29 4ZZ -0.08153 0.06926 0.02604 -0.19990 0.14503 30 4XY -0.05963 0.10848 -0.00278 0.05795 0.08907 31 4XZ -0.05582 0.19287 -0.02361 0.04196 -0.08968 32 4YZ 0.05765 -0.11999 -0.03367 -0.21508 -0.16156 33 4 C 1S 0.00030 0.00749 -0.00069 -0.00314 -0.00180 34 2S 0.01057 0.26880 0.03613 -0.15790 -0.01238 35 2PX 0.01744 -0.00398 -0.00685 0.02031 -0.00950 36 2PY 0.06895 -0.06828 -0.05580 0.12057 -0.20203 37 2PZ -0.00999 -0.04637 -0.00116 0.00872 0.04267 38 3S -0.21957 -0.46296 0.02354 0.36877 0.05086 39 3PX -0.11779 -0.10767 0.15336 -0.04161 0.21008 40 3PY -0.07589 0.04131 -0.06004 -0.08905 0.44149 41 3PZ 0.09557 0.23174 -0.16592 -0.01629 -0.57789 42 4XX -0.05513 0.19079 -0.00214 0.01248 0.07510 43 4YY -0.00552 -0.18469 0.02681 0.19338 0.05091 44 4ZZ 0.08201 0.06953 -0.02617 -0.20002 -0.14472 45 4XY -0.05963 -0.10862 -0.00273 -0.05765 0.08905 46 4XZ 0.05546 0.19279 0.02379 0.04219 0.08980 47 4YZ 0.05768 0.12003 -0.03368 0.21507 -0.16171 48 5 C 1S -0.00551 -0.00201 0.00839 0.00257 0.03290 49 2S -0.08181 0.11441 0.05069 0.27275 0.52009 50 2PX -0.04045 0.02909 0.01706 -0.01376 -0.00717 51 2PY 0.08829 -0.01555 -0.02846 -0.12670 -0.12696 52 2PZ -0.01137 0.05061 -0.00611 0.12297 -0.05447 53 3S 0.14618 0.08146 -0.38950 -0.42160 -1.68839 54 3PX 0.10242 -0.11232 -0.12864 -0.00631 0.09481 55 3PY -0.20527 -0.23573 0.07064 0.07157 -0.29704 56 3PZ 0.24440 0.21169 0.09585 -0.25862 0.09171 57 4XX 0.00310 0.13810 0.04605 -0.02515 0.08070 58 4YY 0.15928 0.01410 -0.10215 0.03158 -0.41079 59 4ZZ -0.15418 -0.09313 0.05856 0.04198 0.27219 60 4XY -0.02654 0.03304 -0.00638 0.17061 0.14387 61 4XZ -0.02982 0.23869 -0.03448 0.04947 -0.06330 62 4YZ 0.00665 0.00916 0.04584 0.27092 0.14973 63 6 H 1S -0.09041 0.01101 0.10170 0.09078 0.59741 64 2S 0.10352 0.10285 -0.02382 -0.00295 0.13149 65 7 C 1S 0.00960 -0.02638 0.00215 0.00670 -0.00628 66 2S 0.19035 0.13312 0.08217 -0.13236 -0.09584 67 2PX -0.06410 -0.01600 -0.01350 -0.01030 0.03495 68 2PY 0.02066 0.11063 -0.03156 -0.10301 -0.10336 69 2PZ 0.00779 -0.01003 0.01195 0.01926 0.01867 70 3S -0.43513 0.26032 -0.31060 0.07580 0.26563 71 3PX 0.40959 0.01848 0.05356 0.13293 -0.29541 72 3PY -0.12571 -0.29048 0.12264 0.11736 0.70635 73 3PZ 0.23561 -0.10132 -0.09636 0.17310 -0.28264 74 4XX -0.01390 0.19057 -0.01150 -0.09970 -0.00913 75 4YY 0.01052 -0.34644 0.00057 0.23059 -0.01988 76 4ZZ -0.00378 0.16532 0.01139 -0.12172 0.05345 77 4XY 0.10592 -0.00944 -0.06122 -0.10972 -0.24013 78 4XZ 0.05507 0.22544 -0.00630 0.05920 -0.14085 79 4YZ 0.01210 0.17998 0.03132 -0.15577 0.12808 80 8 H 1S 0.11435 -0.26834 -0.00556 0.16571 -0.12244 81 2S 0.05133 -0.02298 0.03376 0.00801 0.03158 82 9 H 1S -0.03961 -0.20407 0.02101 -0.07839 0.08804 83 2S -0.11506 0.02170 0.04761 -0.06894 0.22804 84 10 C 1S -0.00961 -0.02637 -0.00215 0.00672 0.00623 85 2S -0.18968 0.13382 -0.08219 -0.13172 0.09638 86 2PX 0.06407 -0.01608 0.01349 -0.01049 -0.03496 87 2PY 0.02036 -0.11051 -0.03155 0.10284 -0.10367 88 2PZ -0.00784 -0.00971 -0.01196 0.01937 -0.01873 89 3S 0.43399 0.25853 0.31069 0.07424 -0.26588 90 3PX -0.40975 0.01782 -0.05335 0.13418 0.29569 91 3PY -0.12552 0.29056 0.12267 -0.11559 0.70658 92 3PZ -0.23598 -0.10395 0.09657 0.17311 0.28259 93 4XX 0.01407 0.19041 0.01156 -0.09970 0.00966 94 4YY -0.01113 -0.34635 -0.00055 0.23057 0.01896 95 4ZZ 0.00411 0.16539 -0.01143 -0.12178 -0.05309 96 4XY 0.10546 0.00959 -0.06107 0.10924 -0.23989 97 4XZ -0.05522 0.22578 0.00641 0.05981 0.14105 98 4YZ 0.01197 -0.17998 0.03143 0.15607 0.12772 99 11 H 1S -0.11463 -0.26891 0.00564 0.16592 0.12197 100 2S -0.05127 -0.02366 -0.03372 0.00780 -0.03139 101 12 H 1S 0.03988 -0.20367 -0.02120 -0.07864 -0.08837 102 2S 0.11526 0.02246 -0.04767 -0.06939 -0.22794 103 13 H 1S 0.04671 -0.06430 -0.09336 -0.09439 -0.23734 104 2S -0.01068 -0.00728 -0.05304 -0.00721 -0.03962 105 14 H 1S -0.04713 -0.06453 0.09355 -0.09400 0.23746 106 2S 0.01055 -0.00728 0.05309 -0.00716 0.03969 107 15 C 1S 0.00001 -0.01574 0.00001 -0.00535 0.00000 108 2S 0.00016 -0.14254 -0.00007 0.08550 -0.00020 109 2PX 0.00014 0.00062 -0.00001 0.06924 -0.00012 110 2PY 0.03100 -0.00004 -0.35134 0.00005 0.03414 111 2PZ -0.00004 -0.00914 0.00007 0.02609 -0.00011 112 3S -0.00016 0.49560 -0.00017 -0.22163 0.00071 113 3PX -0.00084 -0.03393 0.00010 -0.18274 0.00027 114 3PY 0.14622 -0.00004 0.26275 -0.00010 -0.07192 115 3PZ -0.00027 -0.16084 0.00003 0.12054 -0.00019 116 4XX -0.00046 0.02383 -0.00006 -0.16793 0.00030 117 4YY 0.00078 -0.04630 -0.00005 0.00758 0.00014 118 4ZZ -0.00036 0.02673 0.00012 0.14057 -0.00038 119 4XY 0.05416 -0.00005 0.55419 -0.00017 -0.09339 120 4XZ 0.00042 0.03368 -0.00007 0.09734 -0.00003 121 4YZ -0.06923 -0.00005 -0.45066 0.00018 0.10986 122 16 H 1S 0.00000 -0.11097 0.00005 0.07152 -0.00022 123 2S -0.00039 -0.09802 0.00007 -0.06350 0.00008 124 17 H 1S 0.00035 -0.02462 -0.00003 -0.09200 0.00021 125 2S 0.00009 -0.01435 0.00001 -0.01807 -0.00005 126 18 O 1S -0.01893 -0.00806 -0.02564 -0.00947 0.00046 127 2S -0.03485 0.07645 0.16511 -0.07330 0.03157 128 2PX 0.00764 0.02309 -0.19901 -0.00816 0.03786 129 2PY 0.21113 0.02338 0.23273 -0.02865 0.02754 130 2PZ 0.05694 -0.04407 0.16131 -0.01314 -0.00356 131 3S 0.43493 -0.03280 0.04664 0.33466 -0.08642 132 3PX 0.04943 0.11742 0.25662 0.04646 0.01751 133 3PY -0.30352 -0.02343 -0.21470 0.22796 -0.15599 134 3PZ -0.18547 0.02081 -0.19880 0.04599 -0.03233 135 4XX 0.08912 -0.05317 0.07990 0.00618 0.02552 136 4YY -0.44927 0.01515 -0.18448 -0.01284 -0.09231 137 4ZZ 0.25656 0.04344 0.08516 -0.05367 0.05802 138 4XY -0.25083 0.05021 0.17943 0.03894 -0.10171 139 4XZ -0.17822 0.05475 0.08301 0.05663 -0.07656 140 4YZ 0.11441 0.04839 -0.14700 -0.04427 0.08089 141 19 O 1S 0.01892 -0.00809 0.02562 -0.00952 -0.00042 142 2S 0.03441 0.07582 -0.16516 -0.07383 -0.03153 143 2PX -0.00798 0.02297 0.19908 -0.00817 -0.03800 144 2PY 0.21129 -0.02340 0.23273 0.02877 0.02755 145 2PZ -0.05694 -0.04395 -0.16141 -0.01297 0.00373 146 3S -0.43401 -0.03095 -0.04623 0.33706 0.08576 147 3PX -0.04830 0.11800 -0.25677 0.04686 -0.01711 148 3PY -0.30378 0.02334 -0.21492 -0.22877 -0.15532 149 3PZ 0.18524 0.02042 0.19893 0.04543 0.03182 150 4XX -0.08904 -0.05334 -0.08003 0.00568 -0.02555 151 4YY 0.44907 0.01470 0.18454 -0.01272 0.09225 152 4ZZ -0.25673 0.04371 -0.08512 -0.05359 -0.05781 153 4XY -0.25107 -0.04997 0.17940 -0.03917 -0.10181 154 4XZ 0.17785 0.05469 -0.08289 0.05684 0.07620 155 4YZ 0.11399 -0.04828 -0.14707 0.04473 0.08073 156 20 C 1S -0.00349 0.00072 -0.00492 -0.00400 -0.01352 157 2S -0.07549 0.25257 0.11735 0.15298 -0.24553 158 2PX 0.01280 0.01395 -0.08003 0.03134 -0.04031 159 2PY 0.18440 -0.00984 -0.04696 -0.14463 0.01670 160 2PZ -0.01215 0.00936 0.05702 -0.04760 -0.03074 161 3S -0.41275 -0.23660 -0.03644 0.15150 0.15893 162 3PX -0.33830 0.07294 0.07333 0.11755 0.42670 163 3PY 0.94861 0.07338 0.17301 0.47652 0.66238 164 3PZ -0.26467 -0.16776 -0.02731 -0.25892 -0.14410 165 4XX 0.03706 -0.11244 -0.03656 -0.03023 0.05151 166 4YY -0.06255 -0.01234 0.08694 -0.14451 -0.02644 167 4ZZ 0.02070 0.10239 -0.01321 0.19486 -0.02015 168 4XY 0.26847 0.03926 -0.05312 0.05520 0.12645 169 4XZ -0.17967 0.05311 0.11675 -0.13493 -0.05965 170 4YZ -0.04284 -0.17498 -0.00064 -0.28994 0.05756 171 21 H 1S -0.30715 -0.15496 -0.00010 -0.37422 -0.21662 172 2S -0.23936 0.01177 -0.04305 -0.15649 -0.20517 173 22 C 1S 0.00347 0.00068 0.00493 -0.00404 0.01355 174 2S 0.07536 0.25140 -0.11723 0.15238 0.24556 175 2PX -0.01231 0.01364 0.07994 0.03128 0.04041 176 2PY 0.18489 0.00985 -0.04707 0.14487 0.01642 177 2PZ 0.01155 0.00924 -0.05694 -0.04766 0.03076 178 3S 0.41283 -0.23292 0.03629 0.15634 -0.16095 179 3PX 0.33812 0.07283 -0.07319 0.11504 -0.42737 180 3PY 0.94813 -0.07343 0.17300 -0.47352 0.66423 181 3PZ 0.26487 -0.16764 0.02703 -0.25790 0.14468 182 4XX -0.03643 -0.11232 0.03628 -0.03031 -0.05126 183 4YY 0.06166 -0.01232 -0.08664 -0.14429 0.02656 184 4ZZ -0.02025 0.10250 0.01315 0.19492 0.01962 185 4XY 0.26759 -0.03972 -0.05307 -0.05508 0.12670 186 4XZ 0.17894 0.05326 -0.11661 -0.13487 0.05970 187 4YZ -0.04207 0.17465 -0.00058 0.28973 0.05689 188 23 H 1S 0.30620 -0.15534 0.00003 -0.37380 0.21766 189 2S 0.23955 0.01130 0.04294 -0.15600 0.20583 141 142 143 144 145 V V V V V Eigenvalues -- 1.99431 2.01700 2.02781 2.02906 2.07053 1 1 C 1S 0.02090 -0.01555 0.00086 0.01107 -0.00305 2 2S -0.00835 -0.44226 -0.06371 -0.21015 -0.33631 3 2PX -0.02875 -0.01372 -0.03411 -0.15754 0.15088 4 2PY -0.08398 -0.07259 -0.01391 -0.05988 -0.11771 5 2PZ -0.06388 0.04963 0.02037 0.13422 -0.18042 6 3S -0.55179 1.12693 0.05853 0.69897 0.28024 7 3PX 0.22106 -0.13360 -0.01188 0.56114 -0.33066 8 3PY 0.05454 0.56934 -0.01132 0.67933 0.13602 9 3PZ 0.22538 -0.11437 0.05857 -0.02958 0.04941 10 4XX 0.02556 0.08039 0.03910 0.21641 -0.23572 11 4YY -0.00020 -0.09241 0.01242 -0.13848 0.01375 12 4ZZ -0.03565 0.04337 -0.03298 -0.04489 0.19251 13 4XY 0.03322 -0.10477 -0.02311 0.31451 -0.14788 14 4XZ -0.16082 -0.01404 -0.05045 -0.11452 -0.00301 15 4YZ 0.06089 -0.10200 -0.02014 -0.13205 -0.00591 16 2 H 1S 0.07630 0.07985 -0.00042 0.16522 0.00194 17 2S 0.06419 0.09532 -0.03737 0.16789 -0.05073 18 3 C 1S -0.00880 0.01730 0.00397 0.01266 -0.00984 19 2S -0.11839 0.06844 0.09150 0.56700 -0.21930 20 2PX 0.04111 0.06292 0.02072 0.05424 -0.02111 21 2PY 0.02776 0.08356 0.03382 0.09004 0.02167 22 2PZ 0.00680 -0.02364 -0.01395 -0.17269 0.06360 23 3S 0.24629 -0.53414 -0.19866 -1.97825 0.04978 24 3PX -0.05158 -0.10608 -0.01097 -0.39450 0.17967 25 3PY -0.05963 -0.03751 0.01453 -0.86953 0.03750 26 3PZ -0.19155 0.23712 0.01737 0.93891 -0.31481 27 4XX -0.07165 0.29040 0.08286 -0.02031 -0.12738 28 4YY -0.05814 -0.10136 -0.07453 0.11700 -0.05740 29 4ZZ 0.11270 -0.10164 0.00470 -0.11387 0.17816 30 4XY -0.09971 -0.13877 -0.06159 0.05714 -0.09692 31 4XZ 0.05230 0.12101 0.06577 0.06093 -0.08445 32 4YZ 0.12724 0.12967 0.01246 0.09937 0.30208 33 4 C 1S -0.00880 0.01719 0.00359 -0.01288 -0.00984 34 2S -0.11817 0.06461 0.07375 -0.56962 -0.21855 35 2PX 0.04112 0.06266 0.01898 -0.05529 -0.02111 36 2PY -0.02808 -0.08286 -0.03098 0.09127 -0.02170 37 2PZ 0.00685 -0.02272 -0.00846 0.17307 0.06326 38 3S 0.24448 -0.51999 -0.13729 1.98642 0.04779 39 3PX -0.05177 -0.10374 0.00144 0.39552 0.17945 40 3PY 0.06124 0.03132 -0.04163 -0.86812 -0.03628 41 3PZ -0.19099 0.23113 -0.01172 -0.94090 -0.31342 42 4XX -0.07150 0.29056 0.08339 0.01574 -0.12729 43 4YY -0.05798 -0.10200 -0.07818 -0.11440 -0.05707 44 4ZZ 0.11229 -0.10098 0.00831 0.11479 0.17771 45 4XY 0.09955 0.13901 0.06318 0.05466 0.09694 46 4XZ 0.05216 0.12092 0.06375 -0.06358 -0.08466 47 4YZ -0.12773 -0.12889 -0.00948 0.09968 -0.30210 48 5 C 1S 0.02091 -0.01562 0.00050 -0.01094 -0.00302 49 2S -0.00806 -0.44119 -0.05726 0.21399 -0.33657 50 2PX -0.02898 -0.01254 -0.02921 0.15858 0.15069 51 2PY 0.08401 0.07217 0.01216 -0.06027 0.11790 52 2PZ -0.06381 0.04885 0.01624 -0.13533 -0.18009 53 3S -0.55229 1.12332 0.03668 -0.70771 0.28105 54 3PX 0.22187 -0.13757 -0.02936 -0.55929 -0.33036 55 3PY -0.05616 -0.56444 0.03240 0.68200 -0.13654 56 3PZ 0.22556 -0.11511 0.05975 0.02914 0.04879 57 4XX 0.02581 0.07910 0.03230 -0.21788 -0.23562 58 4YY -0.00070 -0.09131 0.01668 0.13851 0.01392 59 4ZZ -0.03559 0.04354 -0.03159 0.04558 0.19237 60 4XY -0.03339 0.10698 0.03271 0.31278 0.14774 61 4XZ -0.16135 -0.01285 -0.04702 0.11612 -0.00300 62 4YZ -0.06086 0.10135 0.01580 -0.13360 0.00619 63 6 H 1S 0.07709 0.07844 -0.00564 -0.16552 0.00187 64 2S 0.06470 0.09392 -0.04240 -0.16721 -0.05059 65 7 C 1S 0.00948 0.01251 -0.00598 0.01282 -0.00686 66 2S -0.08139 -0.02728 -0.14077 -0.42807 0.32542 67 2PX -0.00410 0.06056 0.05944 0.22376 -0.02679 68 2PY -0.01094 0.01254 -0.02026 0.01901 0.12093 69 2PZ -0.03036 -0.01186 -0.01088 -0.09451 0.08818 70 3S 0.08526 -0.39038 0.14776 0.00196 -0.11373 71 3PX -0.13875 0.17494 -0.22582 -0.61271 0.30823 72 3PY -0.00404 0.01051 0.04142 0.06056 -0.25600 73 3PZ -0.01378 0.06402 -0.01806 -0.42146 0.05420 74 4XX -0.03176 0.09692 0.04983 0.02671 0.15269 75 4YY 0.09113 0.06032 -0.01950 -0.10608 -0.22034 76 4ZZ -0.05025 -0.13423 -0.03385 0.11883 0.04220 77 4XY 0.12106 0.00895 0.04376 -0.13366 -0.18710 78 4XZ -0.20108 0.01394 -0.05480 -0.27394 0.20277 79 4YZ 0.03269 -0.20728 0.02361 -0.26658 -0.24676 80 8 H 1S 0.02070 0.21923 -0.03935 -0.04991 0.11516 81 2S -0.03148 0.02178 0.02169 -0.18079 -0.00351 82 9 H 1S 0.17289 -0.07536 0.04057 0.16314 -0.31934 83 2S -0.02187 0.00300 0.07348 0.17535 -0.01271 84 10 C 1S 0.00949 0.01246 -0.00639 -0.01270 -0.00685 85 2S -0.08184 -0.02406 -0.12779 0.43221 0.32490 86 2PX -0.00383 0.05897 0.05257 -0.22577 -0.02663 87 2PY 0.01075 -0.01228 0.02083 0.01840 -0.12094 88 2PZ -0.03046 -0.01122 -0.00794 0.09490 0.08799 89 3S 0.08515 -0.39173 0.14875 -0.00404 -0.11346 90 3PX -0.13924 0.17953 -0.20728 0.61825 0.30850 91 3PY 0.00468 -0.01023 -0.03978 0.06181 0.25568 92 3PZ -0.01433 0.06668 -0.00511 0.42175 0.05461 93 4XX -0.03190 0.09671 0.04899 -0.02835 0.15290 94 4YY 0.09116 0.06087 -0.01618 0.10630 -0.22055 95 4ZZ -0.05014 -0.13479 -0.03752 -0.11737 0.04225 96 4XY -0.12134 -0.00937 -0.04798 -0.13235 0.18709 97 4XZ -0.20113 0.01556 -0.04633 0.27477 0.20235 98 4YZ -0.03216 0.20561 -0.03179 -0.26673 0.24690 99 11 H 1S 0.02071 0.21964 -0.03791 0.05009 0.11532 100 2S -0.03193 0.02305 0.02719 0.18004 -0.00343 101 12 H 1S 0.17302 -0.07646 0.03552 -0.16379 -0.31932 102 2S -0.02180 0.00191 0.06815 -0.17762 -0.01290 103 13 H 1S 0.09344 0.19091 0.06331 0.02206 0.16468 104 2S -0.03458 -0.08211 0.01914 -0.31828 0.09442 105 14 H 1S 0.09356 0.19063 0.06256 -0.02474 0.16448 106 2S -0.03500 -0.08014 0.02903 0.31793 0.09398 107 15 C 1S -0.03455 0.01468 -0.05083 0.00071 -0.02308 108 2S -0.13513 0.10404 -0.09119 0.00085 -0.08905 109 2PX 0.05077 -0.07519 0.11915 -0.00159 0.01958 110 2PY 0.00011 -0.00023 -0.00103 -0.06440 0.00003 111 2PZ -0.00098 -0.03325 -0.14992 0.00246 0.00124 112 3S 0.75079 -0.65972 1.60621 -0.02187 0.54199 113 3PX -0.12703 -0.70959 -0.08378 0.00424 0.44195 114 3PY -0.00010 -0.00002 0.00051 0.03049 0.00001 115 3PZ -0.36952 -0.53840 -0.32841 0.00716 0.24987 116 4XX 0.14539 0.32250 0.15170 -0.00364 -0.11791 117 4YY -0.27922 -0.03760 -0.11966 0.00190 -0.08535 118 4ZZ 0.12596 -0.28992 0.01050 0.00111 0.19568 119 4XY -0.00002 0.00030 0.00169 0.10089 -0.00006 120 4XZ 0.10467 0.03863 0.28387 -0.00443 0.05892 121 4YZ 0.00024 -0.00012 -0.00051 -0.02506 0.00009 122 16 H 1S -0.28736 -0.33717 -0.45591 0.00829 0.07944 123 2S -0.18196 -0.17718 -0.18591 0.00361 0.12474 124 17 H 1S -0.12671 0.47001 -0.16786 0.00055 -0.34517 125 2S 0.10045 0.25227 -0.04959 -0.00014 -0.05258 126 18 O 1S -0.01183 -0.01222 0.02773 0.00492 -0.00091 127 2S 0.43055 -0.26144 0.27120 0.19773 0.12735 128 2PX 0.12013 -0.09726 -0.23855 -0.01028 0.02279 129 2PY 0.08115 -0.02991 0.05198 0.07699 0.01139 130 2PZ -0.11662 -0.08485 0.10795 -0.05041 0.07612 131 3S -0.69172 0.77774 -1.01137 -0.74187 -0.19661 132 3PX -0.10905 0.29447 0.41034 -0.13549 -0.03469 133 3PY -0.04435 0.19569 -0.39220 -0.19642 -0.03374 134 3PZ 0.22956 0.28947 -0.14755 0.15410 -0.21663 135 4XX -0.03184 -0.09287 0.01535 0.05457 -0.01087 136 4YY 0.13199 -0.12558 0.05385 0.01890 0.06627 137 4ZZ 0.02947 0.08268 0.10309 0.02603 -0.02848 138 4XY 0.10752 0.18769 0.21070 -0.01388 -0.00019 139 4XZ 0.18633 0.02597 -0.02099 0.06320 -0.02977 140 4YZ 0.05496 0.25423 -0.04977 0.01276 -0.12292 141 19 O 1S -0.01185 -0.01228 0.02758 -0.00572 -0.00095 142 2S 0.43080 -0.26334 0.26550 -0.20396 0.12708 143 2PX 0.12028 -0.09733 -0.23794 0.01838 0.02279 144 2PY -0.08126 0.03046 -0.04981 0.07829 -0.01146 145 2PZ -0.11662 -0.08446 0.10940 0.04766 0.07610 146 3S -0.69185 0.78464 -0.98963 0.76711 -0.19526 147 3PX -0.10930 0.29606 0.41378 0.12074 -0.03436 148 3PY 0.04428 -0.19728 0.38680 -0.20701 0.03362 149 3PZ 0.22936 0.28827 -0.15219 -0.15173 -0.21679 150 4XX -0.03197 -0.09324 0.01389 -0.05446 -0.01101 151 4YY 0.13211 -0.12599 0.05295 -0.01955 0.06609 152 4ZZ 0.02959 0.08251 0.10249 -0.02991 -0.02842 153 4XY -0.10769 -0.18779 -0.21067 -0.00597 0.00026 154 4XZ 0.18666 0.02581 -0.02318 -0.06255 -0.02952 155 4YZ -0.05466 -0.25403 0.04985 0.01317 0.12300 156 20 C 1S -0.01170 0.00926 0.00860 0.00562 0.00512 157 2S 0.15409 0.12578 0.30176 0.17748 0.19593 158 2PX -0.15858 0.04973 0.04439 0.02057 -0.02183 159 2PY -0.04549 0.06718 -0.26901 0.00652 -0.05635 160 2PZ 0.04238 -0.00968 0.07022 0.06916 0.03433 161 3S 0.66041 -0.57559 -0.22676 -0.94663 -0.15178 162 3PX 0.31781 -0.13447 -0.17736 0.60175 0.12925 163 3PY 0.65497 -0.21946 0.24504 0.40955 0.18714 164 3PZ -0.25622 -0.24208 0.00986 -0.84695 -0.27774 165 4XX -0.08047 -0.06957 0.33115 0.02409 -0.04022 166 4YY 0.00983 0.18899 -0.46428 0.01079 -0.03210 167 4ZZ 0.07771 -0.19497 0.17507 -0.09561 0.03644 168 4XY 0.19388 -0.05157 -0.11386 0.03051 0.02221 169 4XZ 0.22356 -0.15285 -0.04576 -0.15084 -0.12963 170 4YZ -0.25990 -0.06061 0.18533 0.05055 -0.08910 171 21 H 1S -0.40945 -0.00638 0.24009 -0.12571 -0.15234 172 2S -0.29703 0.10201 -0.10932 -0.27349 -0.09829 173 22 C 1S -0.01177 0.00920 0.00845 -0.00596 0.00508 174 2S 0.15415 0.12367 0.29640 -0.18720 0.19542 175 2PX -0.15840 0.04939 0.04379 -0.02238 -0.02181 176 2PY 0.04564 -0.06703 0.26885 -0.00125 0.05645 177 2PZ 0.04258 -0.01028 0.06800 -0.07117 0.03425 178 3S 0.66223 -0.56587 -0.20076 0.95731 -0.14938 179 3PX 0.31719 -0.13909 -0.19499 -0.59470 0.12846 180 3PY -0.65381 0.22317 -0.23464 0.41462 -0.18641 181 3PZ -0.25746 -0.23503 0.03473 0.84765 -0.27755 182 4XX -0.08049 -0.06967 0.33029 -0.03401 -0.04006 183 4YY 0.00993 0.18906 -0.46455 0.00223 -0.03200 184 4ZZ 0.07741 -0.19433 0.17794 0.09161 0.03616 185 4XY -0.19375 0.05164 0.11467 0.02628 -0.02228 186 4XZ 0.22293 -0.15155 -0.04143 0.15326 -0.12991 187 4YZ 0.25992 0.06083 -0.18376 0.05593 0.08909 188 23 H 1S -0.40958 -0.00532 0.24331 0.11788 -0.15245 189 2S -0.29721 0.10398 -0.10137 0.27574 -0.09822 146 147 148 149 150 V V V V V Eigenvalues -- 2.09493 2.12025 2.15209 2.17238 2.19873 1 1 C 1S -0.02952 0.00276 -0.00063 -0.02495 0.01612 2 2S -0.58958 -0.11539 0.22887 -0.22534 -0.11584 3 2PX 0.03594 -0.08806 -0.03201 0.04296 -0.01559 4 2PY -0.05600 -0.04302 0.06117 0.06222 -0.10257 5 2PZ 0.01357 0.12553 0.03433 0.04572 -0.02970 6 3S 1.82383 0.31355 -0.25011 0.97883 -0.02823 7 3PX -0.00317 -0.12704 0.00726 -0.28285 0.38878 8 3PY 1.01966 0.06724 -0.32754 -0.07581 0.40077 9 3PZ 0.27220 0.05398 -0.09867 -0.34634 0.31514 10 4XX 0.27772 0.12733 -0.09870 0.03638 -0.02296 11 4YY -0.29867 0.01080 0.08866 -0.10822 -0.12334 12 4ZZ 0.09474 -0.13342 -0.04489 0.08460 0.14182 13 4XY 0.07411 0.03854 0.05404 0.02075 0.15237 14 4XZ 0.06908 -0.05249 0.02025 0.26273 -0.09308 15 4YZ 0.11445 0.04503 -0.00656 -0.20702 0.23814 16 2 H 1S 0.20622 -0.05698 -0.10513 -0.04615 0.13474 17 2S 0.21378 -0.00781 -0.09280 -0.17642 0.15573 18 3 C 1S 0.02591 0.01822 0.00520 0.00464 0.00502 19 2S 0.13172 0.54351 0.15298 0.26882 0.03309 20 2PX -0.03265 -0.00706 -0.00883 -0.00495 -0.04911 21 2PY 0.06676 0.19023 0.02307 0.03912 0.02215 22 2PZ 0.01105 -0.05184 -0.03002 -0.12390 0.08661 23 3S -1.17502 -0.63722 0.05737 -0.51289 -0.70127 24 3PX -0.12299 -0.03387 0.02032 0.01329 -0.18639 25 3PY 0.08503 -0.24305 -0.06943 0.07502 -0.33805 26 3PZ 0.45222 0.37915 0.07994 0.11343 0.07047 27 4XX 0.06196 0.23591 0.06824 -0.04883 -0.23716 28 4YY 0.06316 -0.29403 -0.04362 0.09299 -0.04971 29 4ZZ -0.11296 0.08126 -0.01364 -0.00841 0.20426 30 4XY -0.05283 -0.00720 0.07789 -0.20260 -0.16201 31 4XZ 0.27064 -0.03304 -0.08568 0.24501 -0.04724 32 4YZ 0.16798 -0.11642 -0.10813 -0.09775 0.02802 33 4 C 1S 0.02593 0.01818 0.00518 -0.00451 -0.00504 34 2S 0.13327 0.54365 0.15281 -0.26776 -0.03382 35 2PX -0.03255 -0.00709 -0.00879 0.00475 0.04911 36 2PY -0.06698 -0.19040 -0.02297 0.03862 0.02250 37 2PZ 0.01056 -0.05211 -0.03014 0.12405 -0.08645 38 3S -1.18156 -0.63454 0.06037 0.50689 0.70313 39 3PX -0.12405 -0.03306 0.02075 -0.01386 0.18647 40 3PY -0.08404 0.24199 0.06867 0.07455 -0.33817 41 3PZ 0.45469 0.37757 0.07889 -0.11089 -0.07136 42 4XX 0.06163 0.23580 0.06833 0.04974 0.23658 43 4YY 0.06361 -0.29384 -0.04370 -0.09299 0.05018 44 4ZZ -0.11310 0.08123 -0.01360 0.00766 -0.20414 45 4XY 0.05274 0.00716 -0.07786 -0.20243 -0.16228 46 4XZ 0.27171 -0.03276 -0.08585 -0.24378 0.04696 47 4YZ -0.16792 0.11619 0.10822 -0.09797 0.02837 48 5 C 1S -0.02964 0.00280 -0.00053 0.02467 -0.01606 49 2S -0.59145 -0.11474 0.22980 0.22281 0.11682 50 2PX 0.03615 -0.08805 -0.03211 -0.04282 0.01567 51 2PY 0.05591 0.04284 -0.06127 0.06225 -0.10276 52 2PZ 0.01388 0.12546 0.03426 -0.04542 0.02957 53 3S 1.83134 0.31103 -0.25437 -0.96767 0.02491 54 3PX -0.00381 -0.12679 0.00693 0.28191 -0.38790 55 3PY -1.02271 -0.06574 0.32984 -0.08008 0.40232 56 3PZ 0.27110 0.05341 -0.09844 0.34651 -0.31488 57 4XX 0.27852 0.12736 -0.09881 -0.03587 0.02308 58 4YY -0.29925 0.01082 0.08902 0.10774 0.12299 59 4ZZ 0.09478 -0.13346 -0.04500 -0.08452 -0.14163 60 4XY -0.07428 -0.03879 -0.05388 0.02064 0.15185 61 4XZ 0.06968 -0.05248 0.02027 -0.26241 0.09319 62 4YZ -0.11392 -0.04455 0.00666 -0.20703 0.23801 63 6 H 1S 0.20660 -0.05702 -0.10538 0.04611 -0.13465 64 2S 0.21379 -0.00815 -0.09317 0.17709 -0.15592 65 7 C 1S 0.02573 -0.00246 -0.00947 -0.00213 0.01357 66 2S -0.10176 -0.21529 0.04051 -0.12330 0.18866 67 2PX 0.10573 0.03940 -0.05100 0.03515 -0.01065 68 2PY -0.00198 -0.03622 -0.00766 -0.05627 0.04297 69 2PZ -0.06893 -0.00639 0.00072 -0.01098 -0.02843 70 3S -0.57481 0.20764 0.11261 0.10278 -0.80632 71 3PX -0.00857 -0.03028 0.05002 0.03031 -0.04804 72 3PY 0.00866 0.06464 0.03840 0.18971 -0.28804 73 3PZ -0.39575 0.35294 0.15446 -0.05430 0.04845 74 4XX -0.08656 0.38164 0.00178 -0.06871 0.07201 75 4YY 0.14955 0.04983 -0.02956 -0.08362 0.02331 76 4ZZ 0.01789 -0.42019 -0.01442 0.18001 -0.13221 77 4XY 0.18663 -0.03249 -0.05188 -0.19979 0.12556 78 4XZ 0.06107 -0.13697 -0.00224 0.07037 -0.20530 79 4YZ 0.14105 -0.22305 -0.02165 -0.08771 0.13768 80 8 H 1S -0.10204 0.37431 0.02660 -0.08605 0.10761 81 2S -0.05684 0.02352 0.07063 0.02107 0.06804 82 9 H 1S 0.19743 -0.17362 -0.04711 -0.07765 0.16905 83 2S 0.10627 -0.03921 -0.07069 0.08036 -0.06079 84 10 C 1S 0.02581 -0.00244 -0.00954 0.00223 -0.01357 85 2S -0.10152 -0.21530 0.03992 0.12330 -0.18875 86 2PX 0.10606 0.03939 -0.05115 -0.03472 0.01060 87 2PY 0.00207 0.03632 0.00766 -0.05630 0.04302 88 2PZ -0.06911 -0.00633 0.00079 0.01073 0.02842 89 3S -0.57931 0.20795 0.11678 -0.10604 0.80689 90 3PX -0.00836 -0.03039 0.04932 -0.02935 0.04790 91 3PY -0.00770 -0.06464 -0.03938 0.18955 -0.28821 92 3PZ -0.39656 0.35231 0.15532 0.05307 -0.04829 93 4XX -0.08650 0.38140 0.00178 0.06833 -0.07165 94 4YY 0.14934 0.04956 -0.02950 0.08416 -0.02329 95 4ZZ 0.01808 -0.41962 -0.01445 -0.17989 0.13180 96 4XY -0.18608 0.03291 0.05190 -0.20007 0.12571 97 4XZ 0.06120 -0.13744 -0.00247 -0.06969 0.20561 98 4YZ -0.14072 0.22354 0.02139 -0.08780 0.13748 99 11 H 1S -0.10194 0.37412 0.02639 0.08591 -0.10755 100 2S -0.05687 0.02318 0.07073 -0.02113 -0.06796 101 12 H 1S 0.19747 -0.17356 -0.04724 0.07784 -0.16922 102 2S 0.10671 -0.03905 -0.07083 -0.08001 0.06068 103 13 H 1S 0.26677 -0.09295 -0.12012 0.15347 -0.02529 104 2S -0.09491 -0.05129 -0.00081 0.03279 -0.04767 105 14 H 1S 0.26726 -0.09260 -0.12025 -0.15261 0.02485 106 2S -0.09540 -0.05073 -0.00056 -0.03311 0.04788 107 15 C 1S -0.00749 -0.00347 0.01160 -0.00001 -0.00001 108 2S -0.04824 -0.28188 0.48249 -0.00051 0.00007 109 2PX -0.02537 -0.07681 0.07817 -0.00020 0.00010 110 2PY -0.00011 0.00003 0.00005 0.05719 0.01051 111 2PZ 0.00716 0.03051 -0.05322 0.00002 -0.00004 112 3S 0.21768 0.50231 -0.63146 0.00071 0.00025 113 3PX 0.57757 0.77494 -0.44579 0.00132 -0.00051 114 3PY 0.00011 0.00007 -0.00003 -0.08343 0.01248 115 3PZ 0.66280 0.46162 0.47076 0.00076 -0.00070 116 4XX -0.22452 -0.19246 0.20068 -0.00029 0.00001 117 4YY -0.02411 0.11700 -0.30159 0.00031 0.00011 118 4ZZ 0.26200 0.12085 0.08899 0.00004 -0.00013 119 4XY -0.00013 -0.00023 0.00038 0.06445 0.26330 120 4XZ 0.14689 -0.07466 0.62940 -0.00030 -0.00020 121 4YZ -0.00003 -0.00005 0.00035 0.18919 0.31060 122 16 H 1S 0.21978 0.27946 -0.30649 0.00051 -0.00019 123 2S 0.28179 0.26303 0.09245 0.00048 -0.00034 124 17 H 1S -0.45776 -0.29008 -0.21984 -0.00033 0.00030 125 2S -0.18403 -0.22761 0.00033 -0.00039 0.00017 126 18 O 1S -0.00357 0.00386 -0.00877 0.00859 0.01351 127 2S -0.04889 0.04735 0.24219 -0.30013 0.03148 128 2PX -0.03477 0.07012 -0.06842 -0.14768 -0.06995 129 2PY 0.01824 -0.01853 0.13373 -0.07904 -0.04103 130 2PZ 0.09023 0.04343 0.06240 0.04426 0.01331 131 3S 0.13788 -0.24072 -0.35082 0.39402 -0.58102 132 3PX 0.04432 -0.14051 -0.12440 0.33776 -0.08152 133 3PY -0.04527 -0.08602 -0.17897 0.07192 -0.04996 134 3PZ -0.26184 -0.25567 0.05418 -0.03234 0.11013 135 4XX 0.10540 0.06293 0.25647 0.03233 -0.04939 136 4YY 0.00563 0.06040 -0.00045 -0.08898 0.06165 137 4ZZ -0.15729 -0.09854 -0.22746 -0.00992 0.03997 138 4XY -0.10803 -0.15290 -0.04588 0.03853 0.20148 139 4XZ 0.00827 -0.04053 0.10713 -0.12206 -0.17765 140 4YZ -0.15725 -0.12252 -0.07257 0.07714 0.18643 141 19 O 1S -0.00360 0.00385 -0.00876 -0.00859 -0.01348 142 2S -0.05029 0.04759 0.24266 0.29907 -0.03122 143 2PX -0.03518 0.07016 -0.06821 0.14762 0.06992 144 2PY -0.01805 0.01835 -0.13376 -0.07885 -0.04106 145 2PZ 0.09022 0.04334 0.06242 -0.04404 -0.01341 146 3S 0.14186 -0.24085 -0.35213 -0.39159 0.57995 147 3PX 0.04588 -0.14051 -0.12506 -0.33692 0.08152 148 3PY 0.04436 0.08618 0.17913 0.07179 -0.04971 149 3PZ -0.26192 -0.25556 0.05419 0.03120 -0.10977 150 4XX 0.10541 0.06282 0.25660 -0.03203 0.04878 151 4YY 0.00528 0.06049 -0.00021 0.08882 -0.06148 152 4ZZ -0.15747 -0.09841 -0.22768 0.00947 -0.03929 153 4XY 0.10810 0.15289 0.04613 0.03884 0.20135 154 4XZ 0.00859 -0.04046 0.10713 0.12194 0.17751 155 4YZ 0.15723 0.12239 0.07282 0.07734 0.18637 156 20 C 1S 0.01671 0.00293 -0.03117 -0.01128 0.02911 157 2S 0.25423 -0.01301 -0.58039 -0.24474 0.73091 158 2PX 0.08405 -0.00371 -0.00624 -0.19943 -0.01059 159 2PY 0.01765 0.02461 0.23567 -0.01217 0.00167 160 2PZ -0.01551 -0.01787 -0.09608 0.02564 0.12585 161 3S -0.68320 -0.13156 0.64285 0.81713 -2.30060 162 3PX -0.24816 0.02342 -0.30615 0.60701 0.13434 163 3PY -0.15243 -0.12978 -0.47812 0.37012 0.65510 164 3PZ -0.13864 0.10642 0.40243 0.14420 -0.77824 165 4XX -0.11876 -0.07026 0.12949 -0.02877 -0.23174 166 4YY 0.05712 -0.02725 0.22384 0.00766 0.02903 167 4ZZ 0.01709 0.11065 -0.37265 0.11196 0.13291 168 4XY -0.01726 -0.00781 -0.03190 0.12912 0.07836 169 4XZ -0.23336 0.06145 -0.07767 0.35573 0.04336 170 4YZ -0.03958 0.01586 -0.05215 0.13041 0.13772 171 21 H 1S -0.01175 0.03047 0.04123 -0.08160 0.04582 172 2S 0.16484 0.11095 0.19255 -0.21504 -0.17370 173 22 C 1S 0.01661 0.00292 -0.03114 0.01146 -0.02916 174 2S 0.25185 -0.01312 -0.58005 0.24651 -0.73130 175 2PX 0.08357 -0.00367 -0.00608 0.19971 0.01047 176 2PY -0.01751 -0.02461 -0.23569 -0.01216 0.00179 177 2PZ -0.01574 -0.01797 -0.09606 -0.02574 -0.12571 178 3S -0.67345 -0.13150 0.64062 -0.82311 2.30243 179 3PX -0.24804 0.02312 -0.30581 -0.60785 -0.13397 180 3PY 0.15491 0.13007 0.47774 0.37172 0.65444 181 3PZ -0.13564 0.10648 0.40200 -0.14558 0.77888 182 4XX -0.11839 -0.07016 0.12949 0.02812 0.23188 183 4YY 0.05719 -0.02725 0.22384 -0.00728 -0.02931 184 4ZZ 0.01710 0.11044 -0.37272 -0.11174 -0.13274 185 4XY 0.01685 0.00773 0.03225 0.12953 0.07821 186 4XZ -0.23249 0.06104 -0.07791 -0.35650 -0.04304 187 4YZ 0.03910 -0.01607 0.05267 0.13062 0.13716 188 23 H 1S -0.01161 0.03045 0.04127 0.08191 -0.04551 189 2S 0.16503 0.11117 0.19255 0.21584 0.17337 151 152 153 154 155 V V V V V Eigenvalues -- 2.24162 2.24890 2.28817 2.29747 2.31931 1 1 C 1S -0.01721 -0.00623 0.01536 0.00812 0.00252 2 2S -0.33636 -0.29192 0.03701 -0.16192 -0.02156 3 2PX 0.00004 -0.06415 -0.01899 -0.00228 0.01661 4 2PY -0.04005 -0.08949 -0.01533 -0.03103 0.01196 5 2PZ 0.01968 0.11708 0.03069 0.01259 -0.05559 6 3S 0.94651 1.22587 -0.78129 0.17503 -0.20227 7 3PX -0.39150 0.41665 -0.39519 -0.34874 -0.17501 8 3PY 0.10512 0.93403 -0.54385 -0.12058 -0.10381 9 3PZ 0.02552 0.05771 -0.36622 -0.06295 -0.06949 10 4XX -0.21170 0.12771 -0.16202 0.02706 0.40731 11 4YY 0.17517 -0.07095 0.13216 0.26367 -0.07850 12 4ZZ 0.06510 -0.01356 0.02692 -0.24429 -0.32554 13 4XY -0.13834 0.14863 -0.24714 -0.23958 -0.30643 14 4XZ -0.01674 0.00771 -0.15555 -0.10961 -0.15529 15 4YZ -0.16716 0.12840 -0.07713 -0.11650 0.10812 16 2 H 1S -0.15904 0.09213 -0.08743 -0.15180 0.08020 17 2S -0.06826 0.27401 -0.12958 -0.08927 -0.06889 18 3 C 1S 0.00874 0.02931 -0.00086 0.00181 -0.01546 19 2S 0.29584 0.26845 -0.04019 0.31652 -0.28826 20 2PX -0.01386 0.02913 -0.01894 0.05423 0.05142 21 2PY 0.11341 -0.03381 -0.00034 0.03991 -0.14879 22 2PZ -0.03823 -0.01132 0.04019 -0.11035 0.05570 23 3S -0.67916 -2.16211 0.61197 -0.23641 0.36838 24 3PX 0.08258 -0.53420 0.56555 0.12229 0.16576 25 3PY 0.05185 -0.94908 0.05998 -0.10967 0.14095 26 3PZ 0.17738 0.97388 -0.22055 0.25381 -0.21884 27 4XX 0.22381 0.00819 0.17180 0.21845 -0.02982 28 4YY -0.22646 -0.05372 0.00951 -0.07506 0.23844 29 4ZZ 0.00106 0.03085 -0.18573 -0.18813 -0.24828 30 4XY -0.07062 -0.00965 0.10112 -0.12101 -0.18190 31 4XZ 0.05669 0.02731 -0.39293 -0.24061 -0.25838 32 4YZ 0.06374 -0.00115 0.09820 0.04012 0.03189 33 4 C 1S 0.00874 -0.02931 0.00081 0.00181 -0.01536 34 2S 0.29608 -0.26896 0.03595 0.31627 -0.28570 35 2PX -0.01379 -0.02907 0.01837 0.05441 0.05173 36 2PY -0.11326 -0.03351 0.00029 -0.03989 0.14872 37 2PZ -0.03861 0.01133 -0.03894 -0.11061 0.05595 38 3S -0.67809 2.16347 -0.60691 -0.24176 0.34629 39 3PX 0.08297 0.53448 -0.56702 0.11517 0.16258 40 3PY -0.05294 -0.94857 0.05880 0.10991 -0.13341 41 3PZ 0.17741 -0.97429 0.21636 0.25477 -0.20768 42 4XX 0.22425 -0.00820 -0.17502 0.21605 -0.02960 43 4YY -0.22639 0.05439 -0.00872 -0.07537 0.23829 44 4ZZ 0.00069 -0.03154 0.18883 -0.18536 -0.24906 45 4XY 0.07049 -0.00953 0.09929 0.12252 0.17781 46 4XZ 0.05693 -0.02790 0.39578 -0.23512 -0.25840 47 4YZ -0.06356 -0.00113 0.09852 -0.03906 -0.03355 48 5 C 1S -0.01721 0.00623 -0.01541 0.00795 0.00211 49 2S -0.33605 0.29249 -0.03425 -0.16189 -0.02696 50 2PX 0.00011 0.06418 0.01909 -0.00202 0.01724 51 2PY 0.03979 -0.08957 -0.01575 0.03094 -0.01152 52 2PZ 0.01985 -0.11722 -0.03096 0.01195 -0.05526 53 3S 0.94560 -1.22717 0.77635 0.18193 -0.17598 54 3PX -0.39308 -0.41596 0.39966 -0.34291 -0.17243 55 3PY -0.10354 0.93470 -0.54400 0.11434 0.09029 56 3PZ 0.02517 -0.05775 0.36589 -0.05776 -0.07023 57 4XX -0.21146 -0.12730 0.16120 0.02901 0.40967 58 4YY 0.17516 0.07090 -0.13531 0.26148 -0.07968 59 4ZZ 0.06493 0.01308 -0.02368 -0.24423 -0.32612 60 4XY 0.13891 0.14875 -0.25059 0.23631 0.30636 61 4XZ -0.01615 -0.00791 0.15702 -0.10740 -0.15501 62 4YZ 0.16784 0.12815 -0.07852 0.11546 -0.10837 63 6 H 1S -0.15926 -0.09214 0.08919 -0.15039 0.08120 64 2S -0.06892 -0.27403 0.13043 -0.08756 -0.06653 65 7 C 1S -0.00391 0.00808 -0.03083 -0.00994 -0.00586 66 2S 0.03367 -0.11478 -0.09132 -0.03362 0.15036 67 2PX -0.01724 0.09394 -0.02971 -0.01598 -0.00019 68 2PY -0.00336 -0.00102 0.06452 0.00301 0.08215 69 2PZ -0.01216 -0.03880 0.03615 -0.01760 0.01970 70 3S -0.03496 -0.59916 1.10635 0.21838 0.00207 71 3PX 0.02030 -0.10612 -0.09889 -0.12550 -0.06615 72 3PY -0.03768 -0.01482 0.42767 -0.02972 -0.06351 73 3PZ 0.01995 -0.21433 0.39698 0.09764 -0.08736 74 4XX -0.31047 0.18249 -0.14023 -0.18148 0.20900 75 4YY -0.00264 -0.04522 0.16624 -0.06513 -0.19271 76 4ZZ 0.29160 -0.11168 -0.06980 0.23584 -0.05552 77 4XY 0.08780 0.09331 -0.19882 0.09918 -0.03893 78 4XZ -0.11205 -0.07333 -0.12441 -0.15543 0.03625 79 4YZ -0.02459 0.10944 -0.35773 0.05399 0.10578 80 8 H 1S -0.13871 0.03898 0.15032 -0.15486 -0.03065 81 2S 0.06692 -0.01739 0.02707 0.06832 -0.04727 82 9 H 1S 0.15937 0.06449 -0.09728 0.14124 -0.05983 83 2S -0.03938 0.07986 0.01246 -0.01363 0.09836 84 10 C 1S -0.00397 -0.00808 0.03093 -0.00955 -0.00549 85 2S 0.03299 0.11505 0.09182 -0.03279 0.15377 86 2PX -0.01729 -0.09395 0.02978 -0.01555 0.00047 87 2PY 0.00340 -0.00116 0.06468 -0.00207 -0.08200 88 2PZ -0.01215 0.03871 -0.03577 -0.01797 0.01933 89 3S -0.03160 0.59884 -1.10848 0.20539 -0.02103 90 3PX 0.02018 0.10627 0.10025 -0.12532 -0.06122 91 3PY 0.03698 -0.01495 0.42714 0.03501 0.06708 92 3PZ 0.02099 0.21433 -0.39776 0.09217 -0.09134 93 4XX -0.31057 -0.18248 0.14260 -0.17964 0.21064 94 4YY -0.00266 0.04487 -0.16521 -0.06746 -0.19322 95 4ZZ 0.29182 0.11196 0.06643 0.23701 -0.05695 96 4XY -0.08755 0.09339 -0.19750 -0.10125 0.03907 97 4XZ -0.11153 0.07372 0.12617 -0.15371 0.03741 98 4YZ 0.02482 0.10897 -0.35684 -0.05858 -0.10755 99 11 H 1S -0.13880 -0.03935 -0.14818 -0.15706 -0.02934 100 2S 0.06700 0.01769 -0.02787 0.06780 -0.04703 101 12 H 1S 0.15889 -0.06445 0.09535 0.14245 -0.05955 102 2S -0.03946 -0.07988 -0.01235 -0.01344 0.09919 103 13 H 1S 0.13616 -0.08031 -0.04498 0.02004 0.03104 104 2S 0.02225 -0.34687 0.13285 -0.09052 0.07258 105 14 H 1S 0.13623 0.08017 0.04454 0.02082 0.03032 106 2S 0.02240 0.34673 -0.13159 -0.09186 0.06962 107 15 C 1S -0.00996 0.00001 -0.00005 0.00866 -0.00426 108 2S -0.39426 0.00029 0.00035 -0.01767 -0.12076 109 2PX -0.09468 0.00001 0.00061 -0.08619 -0.02752 110 2PY -0.00001 -0.00946 0.01719 0.00015 -0.00008 111 2PZ 0.01444 0.00002 -0.00018 0.02660 -0.00002 112 3S 0.68488 -0.00071 0.00106 -0.24742 0.15366 113 3PX 0.77237 -0.00054 -0.00157 0.15754 0.19533 114 3PY 0.00011 -0.05186 -0.08879 -0.00059 0.00037 115 3PZ 0.18456 0.00005 -0.00234 0.30724 0.06625 116 4XX 0.14470 0.00008 0.00175 -0.24381 0.24434 117 4YY 0.16601 -0.00036 0.00045 -0.08250 0.06496 118 4ZZ -0.25709 0.00026 -0.00246 0.36033 -0.28863 119 4XY -0.00021 -0.40673 -0.06438 -0.00005 -0.00019 120 4XZ -0.21568 0.00043 -0.00116 0.17749 -0.03534 121 4YZ -0.00025 -0.38370 0.04212 0.00083 -0.00053 122 16 H 1S 0.12901 -0.00019 -0.00083 0.10257 -0.05977 123 2S 0.24234 -0.00006 -0.00110 0.14137 0.10448 124 17 H 1S -0.00535 -0.00008 0.00225 -0.30745 0.12754 125 2S -0.22178 0.00017 -0.00020 0.06105 -0.13117 126 18 O 1S 0.00899 0.02270 0.01859 -0.01013 -0.00591 127 2S -0.10998 0.02368 -0.04592 0.05573 -0.08358 128 2PX 0.02585 -0.07523 -0.08304 0.02083 0.02194 129 2PY -0.05577 -0.03669 -0.05783 0.01085 -0.02645 130 2PZ 0.00374 0.10359 0.04105 0.03900 -0.00030 131 3S 0.09179 -0.86260 -0.50567 -0.03487 0.27524 132 3PX 0.10015 -0.21911 -0.00688 -0.15946 0.07334 133 3PY -0.01507 -0.18774 -0.08532 0.04207 0.08617 134 3PZ -0.15908 -0.12940 -0.01116 -0.11036 -0.06698 135 4XX 0.33914 0.21042 0.11498 -0.26266 0.16537 136 4YY 0.00520 0.02415 0.01039 0.06464 -0.01432 137 4ZZ -0.32212 -0.16766 -0.06668 0.15575 -0.20203 138 4XY -0.14795 -0.22416 0.03933 0.05175 -0.06854 139 4XZ 0.10501 -0.19875 -0.17335 -0.18770 0.03863 140 4YZ -0.05718 -0.23372 0.03433 -0.01500 -0.10166 141 19 O 1S 0.00894 -0.02274 -0.01844 -0.01037 -0.00586 142 2S -0.11028 -0.02356 0.04518 0.05675 -0.08514 143 2PX 0.02591 0.07520 0.08276 0.02203 0.02127 144 2PY 0.05569 -0.03682 -0.05769 -0.01168 0.02654 145 2PZ 0.00366 -0.10353 -0.04163 0.03861 -0.00040 146 3S 0.09403 0.86276 0.50609 -0.02953 0.27865 147 3PX 0.10082 0.21887 0.00881 -0.16007 0.07577 148 3PY 0.01481 -0.18781 -0.08491 -0.04293 -0.08628 149 3PZ -0.15922 0.12956 0.01295 -0.11049 -0.06678 150 4XX 0.33864 -0.21087 -0.11180 -0.26397 0.16566 151 4YY 0.00505 -0.02425 -0.01126 0.06464 -0.01495 152 4ZZ -0.32171 0.16804 0.06503 0.15633 -0.20174 153 4XY 0.14807 -0.22433 0.03989 -0.05076 0.06857 154 4XZ 0.10530 0.19856 0.17572 -0.18554 0.03924 155 4YZ 0.05712 -0.23361 0.03411 0.01607 0.10099 156 20 C 1S 0.02616 0.02523 0.00751 0.00431 0.01117 157 2S 0.35462 0.47094 0.49173 -0.24383 0.23567 158 2PX -0.01302 -0.08239 -0.08829 0.02855 0.03103 159 2PY -0.09539 0.08793 0.00463 0.09515 -0.07724 160 2PZ 0.01144 0.15602 0.13635 -0.05020 0.00528 161 3S -0.70232 -2.17466 -1.67003 0.05166 -0.33703 162 3PX 0.02852 0.96787 0.62670 -0.09550 0.06999 163 3PY -0.00062 1.27545 1.07693 -0.16924 0.11229 164 3PZ -0.33018 -1.13034 -0.72685 0.19128 -0.25333 165 4XX 0.14875 -0.04551 -0.19492 -0.26903 0.07446 166 4YY -0.10727 -0.06751 0.01149 0.16575 -0.05008 167 4ZZ -0.03362 0.07996 0.09461 0.15887 -0.05973 168 4XY -0.07480 -0.07312 0.02860 -0.01120 -0.00417 169 4XZ 0.11172 0.27507 0.12424 -0.11603 0.05576 170 4YZ -0.11860 -0.24912 -0.00439 0.07340 -0.10194 171 21 H 1S 0.04356 -0.23912 -0.13386 -0.00871 -0.04206 172 2S -0.05040 -0.51020 -0.35042 0.08572 -0.06619 173 22 C 1S 0.02609 -0.02526 -0.00759 0.00427 0.01102 174 2S 0.35267 -0.47214 -0.48907 -0.25024 0.23377 175 2PX -0.01316 0.08236 0.08786 0.02966 0.03105 176 2PY 0.09554 0.08765 0.00585 -0.09522 0.07743 177 2PZ 0.01103 -0.15616 -0.13568 -0.05201 0.00529 178 3S -0.69580 2.17610 1.67024 0.07127 -0.32738 179 3PX 0.02737 -0.96816 -0.62547 -0.10315 0.07090 180 3PY 0.00277 1.27545 1.07448 0.18284 -0.11142 181 3PZ -0.32805 1.13117 0.72473 0.19970 -0.25035 182 4XX 0.14933 0.04535 0.19849 -0.26609 0.07430 183 4YY -0.10714 0.06798 -0.01359 0.16540 -0.04985 184 4ZZ -0.03405 -0.08018 -0.09671 0.15757 -0.05948 185 4XY 0.07464 -0.07342 0.02838 0.01159 0.00403 186 4XZ 0.11162 -0.27519 -0.12257 -0.11748 0.05692 187 4YZ 0.11820 -0.24963 -0.00372 -0.07306 0.10169 188 23 H 1S 0.04368 0.23938 0.13416 -0.00712 -0.04226 189 2S -0.04992 0.50998 0.34890 0.09011 -0.06672 156 157 158 159 160 V V V V V Eigenvalues -- 2.32810 2.36714 2.40699 2.41056 2.44795 1 1 C 1S -0.03399 0.01583 0.00694 -0.04256 -0.01496 2 2S -0.46857 0.19579 0.01988 -0.30368 -0.01133 3 2PX -0.00570 -0.06688 -0.02110 0.18573 -0.02726 4 2PY -0.00879 0.04271 0.00436 -0.02286 0.01735 5 2PZ 0.12640 0.05221 -0.00112 -0.18582 0.01656 6 3S 2.88510 -0.06900 -0.24829 1.57850 0.00917 7 3PX 0.18323 0.13207 -0.19273 0.50419 -0.23308 8 3PY 1.44358 -0.19803 -0.19818 0.69829 -0.25630 9 3PZ -0.09896 -0.05506 -0.00018 -0.06435 -0.05244 10 4XX 0.35607 -0.04303 0.10113 -0.21949 -0.01337 11 4YY -0.06206 0.27580 -0.14232 0.00269 -0.04656 12 4ZZ -0.19569 -0.19768 0.03302 0.19115 0.02434 13 4XY -0.03764 0.17040 -0.13482 0.22284 0.00081 14 4XZ 0.05461 -0.09411 0.03816 -0.14814 0.05167 15 4YZ -0.02834 -0.21351 -0.02000 -0.01013 0.03971 16 2 H 1S 0.07727 -0.17557 0.07555 -0.02692 -0.05952 17 2S 0.25331 0.00201 -0.09325 0.13888 -0.05419 18 3 C 1S 0.02204 0.00223 -0.00613 -0.01937 0.01223 19 2S 0.52930 0.16952 0.00700 -0.17801 -0.02754 20 2PX 0.05552 0.00958 -0.01709 -0.02287 -0.03142 21 2PY -0.05430 -0.05518 -0.01619 0.12519 -0.05022 22 2PZ -0.08131 -0.12254 0.01357 0.12030 0.01863 23 3S -3.08317 0.05083 0.05179 0.24678 -0.01303 24 3PX -0.43115 0.01267 0.12662 0.09959 0.17043 25 3PY -1.04677 0.19247 0.08054 0.33092 0.14608 26 3PZ 1.67895 0.18451 -0.12011 -0.17748 -0.18897 27 4XX 0.13810 0.10641 -0.03268 -0.24696 0.07964 28 4YY -0.02893 0.06300 -0.02606 0.15671 -0.08651 29 4ZZ -0.19230 -0.12011 0.03255 0.08678 0.03214 30 4XY 0.48327 -0.12156 -0.02264 0.36959 -0.04037 31 4XZ -0.08083 -0.13427 -0.09371 0.06350 0.10933 32 4YZ 0.10225 -0.28023 -0.03578 0.28483 -0.01363 33 4 C 1S -0.02210 -0.00224 -0.00617 0.01932 -0.01240 34 2S -0.53153 -0.16930 0.00626 0.17724 0.02630 35 2PX -0.05542 -0.00971 -0.01715 0.02295 0.03149 36 2PY -0.05345 -0.05535 0.01588 0.12551 -0.05023 37 2PZ 0.08196 0.12227 0.01395 -0.11996 -0.01866 38 3S 3.08368 -0.04939 0.05258 -0.24523 0.02027 39 3PX 0.43213 -0.01274 0.12673 -0.09879 -0.16985 40 3PY -1.04748 0.19295 -0.08137 0.33050 0.14756 41 3PZ -1.68011 -0.18512 -0.12060 0.17673 0.18602 42 4XX -0.13812 -0.10692 -0.03314 0.24702 -0.08083 43 4YY 0.03048 -0.06326 -0.02578 -0.15661 0.08578 44 4ZZ 0.19059 0.12097 0.03278 -0.08712 -0.03009 45 4XY 0.48445 -0.12211 0.02199 0.36984 -0.04096 46 4XZ 0.07996 0.13462 -0.09345 -0.06436 -0.11079 47 4YZ 0.10190 -0.28039 0.03506 0.28512 -0.01301 48 5 C 1S 0.03387 -0.01575 0.00682 0.04265 0.01538 49 2S 0.46753 -0.19493 0.01892 0.30421 0.01279 50 2PX 0.00584 0.06693 -0.02065 -0.18590 0.02656 51 2PY -0.00886 0.04278 -0.00423 -0.02294 0.01791 52 2PZ -0.12674 -0.05218 -0.00153 0.18583 -0.01632 53 3S -2.88189 0.06573 -0.24433 -1.58196 -0.02217 54 3PX -0.18374 -0.13131 -0.19162 -0.50473 0.23194 55 3PY 1.44236 -0.19671 0.19626 0.69955 -0.25305 56 3PZ 0.09966 0.05476 -0.00014 0.06511 0.05124 57 4XX -0.35316 0.04173 0.10059 0.22104 0.01437 58 4YY 0.06085 -0.27528 -0.14245 -0.00364 0.04394 59 4ZZ 0.19401 0.19835 0.03358 -0.19175 -0.02249 60 4XY -0.03573 0.16928 0.13429 0.22387 0.00263 61 4XZ -0.05575 0.09476 0.03785 0.14799 -0.04944 62 4YZ -0.02947 -0.21345 0.01983 -0.01054 0.04029 63 6 H 1S -0.07642 0.17530 0.07554 0.02766 0.06183 64 2S -0.25348 -0.00205 -0.09284 -0.13929 0.05350 65 7 C 1S 0.03351 0.02653 -0.01200 0.07373 -0.02411 66 2S 0.30547 -0.00246 -0.00790 0.46059 -0.18218 67 2PX 0.06325 -0.00139 -0.01256 0.06101 0.02341 68 2PY 0.00085 -0.06761 0.00823 -0.12103 0.02423 69 2PZ -0.04949 -0.03897 0.02360 -0.02275 0.01977 70 3S -2.20375 -0.43893 0.25542 -2.83352 0.90786 71 3PX 0.51927 0.29076 -0.14700 0.61669 -0.32852 72 3PY -0.34097 -0.36298 -0.02874 -0.67966 0.37861 73 3PZ -0.29384 -0.19965 0.05561 -0.92317 0.00527 74 4XX 0.19304 -0.07855 0.04018 -0.11984 -0.02470 75 4YY -0.03426 -0.16808 -0.07962 -0.27711 0.07746 76 4ZZ -0.19504 0.29579 0.00947 0.41941 -0.05505 77 4XY 0.11161 0.48144 0.00038 -0.12133 -0.08691 78 4XZ 0.10286 0.15940 -0.08821 0.35402 -0.02798 79 4YZ 0.18297 -0.04504 0.01501 0.05388 -0.00579 80 8 H 1S 0.15947 -0.15511 -0.02707 -0.15481 -0.05220 81 2S 0.04556 -0.04041 0.00678 -0.06396 0.00299 82 9 H 1S 0.04214 0.10625 0.01195 0.09776 -0.01680 83 2S 0.04517 -0.18510 0.02985 0.04957 0.10875 84 10 C 1S -0.03348 -0.02655 -0.01184 -0.07380 0.02389 85 2S -0.30426 0.00227 -0.00697 -0.46064 0.18094 86 2PX -0.06300 0.00126 -0.01238 -0.06111 -0.02384 87 2PY 0.00014 -0.06739 -0.00796 -0.12114 0.02457 88 2PZ 0.04946 0.03907 0.02354 0.02287 -0.01917 89 3S 2.20184 0.43980 0.24912 2.83534 -0.90172 90 3PX -0.51896 -0.29074 -0.14560 -0.61765 0.32510 91 3PY -0.34063 -0.36311 0.03023 -0.67952 0.37913 92 3PZ 0.29265 0.20027 0.05373 0.92352 -0.00355 93 4XX -0.19182 0.07827 0.03992 0.12024 0.02504 94 4YY 0.03294 0.16837 -0.08023 0.27648 -0.07819 95 4ZZ 0.19500 -0.29585 0.01042 -0.41928 0.05541 96 4XY 0.11203 0.48157 0.00000 -0.12125 -0.08766 97 4XZ -0.10188 -0.15960 -0.08742 -0.35489 0.02505 98 4YZ 0.18202 -0.04447 -0.01508 0.05374 -0.00560 99 11 H 1S -0.15979 0.15545 -0.02733 0.15457 0.05187 100 2S -0.04581 0.04048 0.00663 0.06398 -0.00308 101 12 H 1S -0.04252 -0.10642 0.01206 -0.09771 0.01754 102 2S -0.04444 0.18485 0.03002 -0.04929 -0.10843 103 13 H 1S -0.15252 -0.10662 -0.01260 0.06311 0.10385 104 2S -0.42723 0.05593 0.08070 0.13454 0.09650 105 14 H 1S 0.15317 0.10639 -0.01236 -0.06335 -0.10555 106 2S 0.42762 -0.05586 0.08092 -0.13419 -0.09594 107 15 C 1S -0.00003 0.00000 0.00019 0.00000 0.00002 108 2S -0.00065 0.00027 -0.06583 -0.00007 0.00070 109 2PX -0.00011 0.00011 0.00558 0.00001 0.00019 110 2PY 0.02578 0.00216 0.00002 0.02893 -0.07768 111 2PZ -0.00003 -0.00001 0.02308 0.00002 -0.00002 112 3S 0.00107 -0.00029 0.15640 0.00022 -0.00107 113 3PX 0.00102 -0.00051 0.08334 0.00007 -0.00111 114 3PY -0.08857 0.00616 -0.00003 -0.00246 -0.06638 115 3PZ 0.00016 -0.00041 -0.10295 -0.00019 -0.00002 116 4XX 0.00097 -0.00006 -0.64935 -0.00051 0.00041 117 4YY 0.00040 -0.00005 -0.00444 -0.00001 -0.00016 118 4ZZ -0.00128 0.00003 0.67046 0.00054 -0.00044 119 4XY 0.14333 0.06455 -0.00012 0.00584 -0.01055 120 4XZ -0.00040 -0.00005 -0.20015 -0.00019 0.00030 121 4YZ 0.26075 0.07567 0.00009 -0.04333 0.06976 122 16 H 1S -0.00018 -0.00008 0.36054 0.00028 -0.00037 123 2S 0.00042 -0.00025 -0.13996 -0.00014 -0.00024 124 17 H 1S 0.00058 0.00012 -0.34646 -0.00026 0.00043 125 2S -0.00061 0.00024 0.16758 0.00017 0.00000 126 18 O 1S 0.00830 0.00680 0.00929 0.00079 0.00634 127 2S -0.22676 0.00461 -0.00034 -0.06610 0.22459 128 2PX -0.10347 -0.03494 -0.05290 -0.02862 -0.01957 129 2PY -0.03075 -0.00523 -0.00273 0.00366 0.07721 130 2PZ -0.02769 0.00502 -0.04018 0.01657 -0.06478 131 3S 0.40723 -0.31827 -0.14698 0.05138 -0.63807 132 3PX 0.33609 -0.03813 0.16141 0.05147 0.07184 133 3PY 0.03656 -0.08056 -0.09923 -0.00885 -0.36078 134 3PZ 0.07756 0.03639 0.19947 -0.03070 0.27186 135 4XX 0.00337 0.02787 0.19024 0.06305 0.33746 136 4YY -0.09387 0.00243 -0.03540 0.01025 -0.12435 137 4ZZ 0.09305 0.00256 -0.11252 -0.06967 -0.15833 138 4XY 0.07871 0.05792 0.23289 0.00134 -0.01083 139 4XZ 0.06117 -0.09484 0.10319 -0.08471 0.23393 140 4YZ 0.14988 0.07541 0.40108 0.00822 0.28046 141 19 O 1S -0.00835 -0.00677 0.00928 -0.00077 -0.00639 142 2S 0.22572 -0.00433 -0.00011 0.06619 -0.22476 143 2PX 0.10358 0.03490 -0.05287 0.02856 0.01943 144 2PY -0.03045 -0.00528 0.00259 0.00366 0.07708 145 2PZ 0.02765 -0.00509 -0.04021 -0.01668 0.06496 146 3S -0.40425 0.31725 -0.14738 -0.05194 0.63917 147 3PX -0.33497 0.03787 0.16131 -0.05124 -0.07162 148 3PY 0.03576 -0.08036 0.09962 -0.00867 -0.36091 149 3PZ -0.07812 -0.03594 0.19961 0.03113 -0.27205 150 4XX -0.00194 -0.02811 0.19051 -0.06271 -0.33765 151 4YY 0.09364 -0.00240 -0.03561 -0.01027 0.12416 152 4ZZ -0.09472 -0.00212 -0.11258 0.06946 0.15840 153 4XY 0.07924 0.05786 -0.23269 0.00091 -0.01088 154 4XZ -0.06068 0.09491 0.10338 0.08485 -0.23446 155 4YZ 0.15064 0.07528 -0.40119 0.00763 0.28078 156 20 C 1S -0.01736 0.01716 0.00513 -0.00182 0.02236 157 2S -0.14123 0.44059 0.06106 0.22903 -0.35392 158 2PX -0.01150 -0.01077 0.00487 -0.01454 0.06248 159 2PY -0.02820 0.04028 0.00813 0.02385 0.15996 160 2PZ 0.01183 0.08138 -0.00212 0.07648 -0.05016 161 3S 0.96090 -1.61231 -0.16380 -0.42867 -0.73785 162 3PX 0.15293 0.16374 -0.17078 0.03858 0.87713 163 3PY -0.04482 0.69919 -0.12276 0.27068 0.88661 164 3PZ 0.33860 -0.49616 -0.07449 -0.12754 0.01840 165 4XX -0.05706 -0.13118 0.28691 -0.09357 -0.28444 166 4YY 0.03871 -0.02824 -0.01431 -0.01164 -0.24190 167 4ZZ 0.03206 0.07818 -0.26977 0.05656 0.61376 168 4XY 0.00936 -0.06402 -0.06470 -0.03265 -0.30932 169 4XZ 0.15860 -0.02651 0.08977 -0.01735 -0.09904 170 4YZ 0.02525 -0.07679 -0.00920 -0.05584 -0.17799 171 21 H 1S -0.01853 -0.06531 0.12760 -0.05341 -0.26019 172 2S -0.04956 -0.13970 0.00876 -0.06827 -0.17988 173 22 C 1S 0.01750 -0.01723 0.00517 0.00181 -0.02235 174 2S 0.14396 -0.44135 0.06103 -0.22882 0.35371 175 2PX 0.01166 0.01061 0.00503 0.01459 -0.06193 176 2PY -0.02734 0.04022 -0.00830 0.02395 0.15978 177 2PZ -0.01174 -0.08128 -0.00208 -0.07646 0.05020 178 3S -0.96536 1.61451 -0.16501 0.42884 0.73740 179 3PX -0.15238 -0.16366 -0.17039 -0.03892 -0.87812 180 3PY -0.04597 0.69884 0.12189 0.27042 0.88730 181 3PZ -0.34151 0.49689 -0.07448 0.12745 -0.01772 182 4XX 0.05760 0.13144 0.28683 0.09413 0.28434 183 4YY -0.03922 0.02807 -0.01453 0.01149 0.24208 184 4ZZ -0.03243 -0.07820 -0.26938 -0.05709 -0.61376 185 4XY 0.00946 -0.06416 0.06512 -0.03263 -0.30932 186 4XZ -0.15837 0.02668 0.08959 0.01768 0.09887 187 4YZ 0.02622 -0.07714 0.00949 -0.05594 -0.17832 188 23 H 1S 0.01809 0.06550 0.12751 0.05370 0.26095 189 2S 0.04895 0.13935 0.00850 0.06803 0.17996 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 -0.00700 -0.05891 -0.06449 0.03097 -0.01895 2 2S -0.04430 -0.15813 -1.25678 1.00128 -0.01302 3 2PX 0.04596 0.09063 0.05885 0.02163 0.01020 4 2PY -0.03997 0.07897 -0.19789 0.21282 0.03176 5 2PZ 0.00764 -0.04935 -0.02442 0.04021 0.04299 6 3S 0.01293 1.78721 3.65118 -2.08429 0.34859 7 3PX 0.10155 0.20424 0.14028 0.04189 0.09872 8 3PY 0.10305 0.45142 1.88103 -1.33026 0.25577 9 3PZ -0.36492 0.09818 -0.11612 -0.26030 -0.02282 10 4XX -0.06849 -0.12526 0.07075 -0.10355 -0.01816 11 4YY 0.04911 0.39111 0.03513 0.02815 -0.18722 12 4ZZ -0.00174 -0.29902 0.11874 -0.15879 0.20195 13 4XY 0.16701 0.29369 0.03203 0.14230 -0.01673 14 4XZ -0.04557 -0.32803 -0.07541 0.00178 -0.18637 15 4YZ 0.02206 0.09200 -0.02093 0.04339 0.04078 16 2 H 1S -0.05919 -0.34353 0.00530 -0.11400 0.10033 17 2S 0.05999 0.13412 0.34043 -0.31229 0.07041 18 3 C 1S -0.00289 0.02283 -0.02886 0.02675 0.00490 19 2S -0.18500 0.16476 -0.44630 0.28710 -0.33144 20 2PX -0.01532 -0.01074 -0.04603 0.01441 0.00137 21 2PY -0.01853 -0.02181 0.07622 -0.09301 0.04582 22 2PZ 0.03703 -0.00212 0.17242 -0.11353 0.14558 23 3S 0.45119 -0.94899 -0.24499 0.13144 0.11334 24 3PX 0.04442 -0.07584 -0.32225 0.24301 -0.13535 25 3PY -0.09564 0.21344 0.35479 -0.38843 0.03368 26 3PZ -0.35942 0.38627 0.25970 -0.31069 -0.04053 27 4XX -0.05797 0.15177 -0.19028 0.18365 0.06822 28 4YY -0.02372 0.12906 0.12434 -0.15346 0.00865 29 4ZZ 0.13573 -0.30076 0.12220 -0.05069 0.02256 30 4XY -0.05359 -0.09913 -0.03312 0.02810 0.01726 31 4XZ -0.00055 0.20139 -0.10310 0.13910 0.06521 32 4YZ -0.09583 0.08951 -0.14093 -0.00535 -0.12365 33 4 C 1S 0.00270 0.02285 0.02880 -0.02673 0.00499 34 2S 0.18374 0.16846 0.44510 -0.28668 -0.33110 35 2PX 0.01545 -0.01017 0.04591 -0.01439 0.00134 36 2PY -0.01865 0.02159 0.07622 -0.09326 -0.04578 37 2PZ -0.03704 -0.00353 -0.17191 0.11353 0.14566 38 3S -0.44331 -0.94967 0.24694 -0.13200 0.10876 39 3PX -0.04376 -0.07605 0.32294 -0.24349 -0.13629 40 3PY -0.09404 -0.21224 0.35483 -0.38835 -0.03245 41 3PZ 0.35606 0.38859 -0.26090 0.31105 -0.03846 42 4XX 0.05676 0.15215 0.18995 -0.18345 0.06871 43 4YY 0.02272 0.12956 -0.12452 0.15334 0.00829 44 4ZZ -0.13337 -0.30245 -0.12153 0.05050 0.02245 45 4XY -0.05434 0.09865 -0.03347 0.02816 -0.01738 46 4XZ -0.00121 0.20134 0.10248 -0.13915 0.06573 47 4YZ -0.09510 -0.09035 -0.14051 -0.00500 0.12334 48 5 C 1S 0.00748 -0.05845 0.06461 -0.03100 -0.01904 49 2S 0.04528 -0.15210 1.25684 -1.00117 -0.01348 50 2PX -0.04664 0.09007 -0.05938 -0.02143 0.01017 51 2PY -0.03930 -0.08009 -0.19764 0.21268 -0.03185 52 2PZ -0.00729 -0.04951 0.02450 -0.03992 0.04318 53 3S -0.02699 1.77006 -3.65504 2.08526 0.35231 54 3PX -0.10315 0.20375 -0.14129 -0.04155 0.09889 55 3PY 0.10685 -0.44340 1.88164 -1.33041 -0.25724 56 3PZ 0.36368 0.10105 0.11765 0.25946 -0.02256 57 4XX 0.06963 -0.12452 -0.06985 0.10359 -0.01836 58 4YY -0.05215 0.39087 -0.03734 -0.02826 -0.18707 59 4ZZ 0.00407 -0.29997 -0.11742 0.15879 0.20194 60 4XY 0.16932 -0.29187 0.03351 0.14208 0.01674 61 4XZ 0.04813 -0.32736 0.07647 -0.00234 -0.18651 62 4YZ 0.02289 -0.09095 -0.02095 0.04323 -0.04123 63 6 H 1S 0.06180 -0.34263 -0.00365 0.11391 0.10020 64 2S -0.06120 0.13222 -0.34101 0.31220 0.07066 65 7 C 1S 0.03305 0.03247 0.07333 -0.00601 0.01469 66 2S 0.09499 0.18792 0.79770 -0.02125 0.05050 67 2PX 0.00916 0.06503 0.05951 -0.13043 0.04273 68 2PY -0.07502 0.04892 -0.01253 -0.04631 0.05069 69 2PZ -0.01299 -0.08509 -0.04840 -0.00388 -0.02750 70 3S -0.95036 -0.91688 -4.24318 1.01621 -0.31781 71 3PX 0.59959 0.48444 0.95197 0.42563 0.17447 72 3PY -0.33812 0.08932 -1.08779 0.22569 -0.00197 73 3PZ 0.25078 -0.27002 -0.63728 0.79367 -0.08846 74 4XX 0.49772 -0.01852 0.03683 0.30171 -0.03579 75 4YY -0.19484 0.10372 -0.07137 -0.10421 -0.00226 76 4ZZ -0.25556 -0.08931 -0.09109 -0.19402 0.06028 77 4XY -0.13688 -0.10649 0.17654 -0.11460 -0.08913 78 4XZ 0.25736 0.43634 0.08659 0.20172 0.07374 79 4YZ -0.35827 0.04213 -0.26934 -0.01650 0.02221 80 8 H 1S 0.40601 0.05083 0.33311 0.19923 0.00547 81 2S -0.06994 0.01103 -0.04070 0.11683 -0.02099 82 9 H 1S -0.39688 -0.11046 0.16639 -0.38453 -0.02962 83 2S -0.03350 -0.03353 0.01268 -0.22539 -0.00402 84 10 C 1S -0.03330 0.03201 -0.07343 0.00605 0.01468 85 2S -0.09651 0.18464 -0.79839 0.02139 0.05038 86 2PX -0.00964 0.06446 -0.05968 0.13056 0.04282 87 2PY -0.07459 -0.04938 -0.01243 -0.04640 -0.05080 88 2PZ 0.01365 -0.08494 0.04870 0.00373 -0.02759 89 3S 0.95728 -0.89536 4.24636 -1.01731 -0.31829 90 3PX -0.60355 0.47737 -0.95365 -0.42542 0.17465 91 3PY -0.33755 -0.09459 -1.08732 0.22557 0.00147 92 3PZ -0.24844 -0.26895 0.63800 -0.79371 -0.08904 93 4XX -0.49785 -0.02162 -0.03674 -0.30194 -0.03598 94 4YY 0.19418 0.10502 0.07099 0.10425 -0.00192 95 4ZZ 0.25640 -0.08738 0.09154 0.19420 0.06016 96 4XY -0.13770 0.10559 0.17612 -0.11432 0.08913 97 4XZ -0.26053 0.43408 -0.08802 -0.20119 0.07384 98 4YZ -0.35783 -0.04631 -0.26935 -0.01652 -0.02251 99 11 H 1S -0.40640 0.04666 -0.33345 -0.19918 0.00538 100 2S 0.07001 0.01182 0.04060 -0.11675 -0.02097 101 12 H 1S 0.39782 -0.10820 -0.16596 0.38446 -0.02947 102 2S 0.03382 -0.03405 -0.01244 0.22540 -0.00399 103 13 H 1S -0.05379 0.24183 -0.14239 0.08341 -0.05043 104 2S 0.07915 -0.07046 0.04245 0.02029 -0.01167 105 14 H 1S 0.05183 0.24208 0.14177 -0.08356 -0.05018 106 2S -0.07848 -0.07182 -0.04183 -0.02049 -0.01237 107 15 C 1S -0.00001 -0.00179 -0.00004 -0.00001 0.07924 108 2S 0.00064 -0.16507 0.00019 -0.00002 -0.30880 109 2PX 0.00025 -0.04957 0.00020 0.00003 -0.37034 110 2PY -0.01931 -0.00045 -0.08635 0.04161 -0.00009 111 2PZ -0.00012 0.01367 -0.00018 -0.00002 0.34570 112 3S -0.00028 0.21312 0.00100 0.00021 -2.09099 113 3PX -0.00077 0.24788 0.00039 -0.00005 -0.83660 114 3PY -0.03110 -0.00040 -0.12331 0.06923 -0.00012 115 3PZ -0.00013 0.00754 -0.00001 -0.00013 0.49629 116 4XX 0.00058 -0.17592 0.00037 0.00000 0.00542 117 4YY -0.00011 0.04828 -0.00010 0.00007 0.08299 118 4ZZ -0.00067 0.17659 -0.00037 -0.00006 0.08528 119 4XY 0.10627 0.00004 -0.22063 -0.02356 -0.00004 120 4XZ 0.00012 -0.07107 -0.00016 -0.00002 0.59919 121 4YZ 0.16747 0.00067 -0.07525 -0.19577 0.00013 122 16 H 1S -0.00044 0.12321 -0.00013 -0.00002 -0.04784 123 2S -0.00020 0.04321 0.00005 -0.00007 0.06087 124 17 H 1S 0.00051 -0.14041 0.00012 0.00008 0.09118 125 2S -0.00016 0.02933 -0.00026 -0.00004 0.08913 126 18 O 1S -0.00185 0.00626 -0.00253 0.00055 -0.05318 127 2S 0.05531 -0.00118 -0.06091 -0.10212 -0.85915 128 2PX 0.02032 0.00679 0.00926 -0.02396 0.01059 129 2PY 0.02939 -0.01642 0.01300 -0.02703 -0.10173 130 2PZ 0.01441 -0.02189 0.00468 0.01362 -0.01973 131 3S -0.03054 -0.09302 0.82764 0.01430 2.75803 132 3PX -0.00735 0.00159 0.31677 -0.07324 0.18863 133 3PY -0.11551 -0.01254 0.06351 0.10273 1.20383 134 3PZ -0.07875 0.03822 -0.05403 0.00171 0.03555 135 4XX -0.20535 0.02738 0.19153 0.16221 -0.23323 136 4YY -0.04510 0.03594 -0.07588 0.13393 0.41774 137 4ZZ 0.24409 -0.02369 -0.15457 -0.28087 -0.43609 138 4XY -0.00371 0.03772 -0.04935 0.06567 0.07626 139 4XZ -0.08737 0.06746 0.33859 0.00614 -0.20729 140 4YZ 0.06587 0.09324 -0.06465 -0.05604 0.08542 141 19 O 1S 0.00184 0.00627 0.00254 -0.00052 -0.05318 142 2S -0.05496 -0.00298 0.06165 0.10231 -0.85921 143 2PX -0.02041 0.00656 -0.00920 0.02396 0.01056 144 2PY 0.02922 0.01727 0.01290 -0.02701 0.10170 145 2PZ -0.01423 -0.02151 -0.00457 -0.01369 -0.01976 146 3S 0.02999 -0.09183 -0.82933 -0.01518 2.75784 147 3PX 0.00737 0.00036 -0.31674 0.07302 0.18885 148 3PY -0.11505 0.00958 0.06434 0.10290 -1.20371 149 3PZ 0.07845 0.03705 0.05348 -0.00148 0.03575 150 4XX 0.20524 0.02636 -0.19139 -0.16233 -0.23318 151 4YY 0.04479 0.03720 0.07547 -0.13384 0.41764 152 4ZZ -0.24375 -0.02406 0.15488 0.28107 -0.43597 153 4XY -0.00337 -0.03807 -0.04936 0.06576 -0.07630 154 4XZ 0.08696 0.06526 -0.33873 -0.00582 -0.20742 155 4YZ 0.06649 -0.09111 -0.06419 -0.05594 -0.08567 156 20 C 1S 0.01154 -0.00056 -0.05243 0.03557 0.02892 157 2S -0.04508 -0.03762 -0.75073 0.66407 0.03244 158 2PX 0.05047 -0.07702 0.13408 -0.05347 0.16734 159 2PY 0.02939 -0.00287 -0.13396 0.01151 -0.12894 160 2PZ -0.02205 -0.00079 -0.16638 0.07240 -0.05473 161 3S -0.35698 0.05398 3.54810 -2.23887 -0.59502 162 3PX -0.10263 0.09303 -0.63263 -0.45515 0.40591 163 3PY 0.37074 0.04380 -1.49451 0.70529 0.22497 164 3PZ 0.04096 -0.06575 1.68587 -0.56152 -0.43869 165 4XX 0.13691 0.08339 -0.12299 -0.20545 -0.12563 166 4YY -0.04382 -0.02377 0.16992 -0.00761 0.09083 167 4ZZ -0.04314 -0.05254 0.08429 0.12162 0.06602 168 4XY -0.21128 -0.00424 0.23793 0.35528 -0.05585 169 4XZ 0.07584 0.04362 0.09296 -0.24798 0.33169 170 4YZ -0.23428 0.00436 0.22280 0.26973 0.01814 171 21 H 1S -0.01971 -0.00695 0.15760 0.07863 0.02124 172 2S -0.08695 -0.05364 0.53109 -0.09021 -0.18006 173 22 C 1S -0.01155 -0.00068 0.05246 -0.03563 0.02892 174 2S 0.04557 -0.03226 0.75187 -0.66403 0.03273 175 2PX -0.04993 -0.07861 -0.13390 0.05333 0.16730 176 2PY 0.02933 0.00388 -0.13385 0.01146 0.12881 177 2PZ 0.02212 0.00036 0.16643 -0.07229 -0.05461 178 3S 0.35646 0.05015 -3.54994 2.24007 -0.59614 179 3PX 0.10149 0.09105 0.63205 0.45516 0.40650 180 3PY 0.37130 -0.04022 -1.49424 0.70511 -0.22603 181 3PZ -0.04028 -0.07267 -1.68634 0.56185 -0.43965 182 4XX -0.13733 0.08418 0.12228 0.20533 -0.12551 183 4YY 0.04371 -0.02197 -0.16988 0.00759 0.09057 184 4ZZ 0.04352 -0.05675 -0.08396 -0.12159 0.06595 185 4XY -0.21135 0.00131 0.23811 0.35530 0.05599 186 4XZ -0.07614 0.04345 -0.09359 0.24788 0.33186 187 4YZ -0.23438 -0.00654 0.22318 0.26969 -0.01839 188 23 H 1S 0.02003 -0.00597 -0.15797 -0.07884 0.02118 189 2S 0.08734 -0.05385 -0.53056 0.09026 -0.18065 166 167 168 169 170 V V V V V Eigenvalues -- 2.63290 2.65853 2.68553 2.69545 2.70090 1 1 C 1S -0.05186 -0.04729 0.00869 0.00440 -0.01677 2 2S 0.03241 -0.51736 -0.17128 -0.01831 0.16125 3 2PX -0.01499 -0.05975 0.04403 0.16361 0.07190 4 2PY 0.13870 -0.01892 -0.08501 -0.07781 0.06858 5 2PZ 0.17578 0.16427 -0.09768 -0.28870 -0.15796 6 3S 1.38589 3.08638 -0.07141 -0.43007 -0.39071 7 3PX 0.01758 0.12377 -0.28768 0.59334 0.21033 8 3PY 0.62431 1.63606 0.09111 -0.12601 -0.39703 9 3PZ 0.36116 0.49310 -0.09576 -0.92064 -0.25013 10 4XX -0.08019 -0.19281 0.16597 0.36224 0.24935 11 4YY -0.39040 0.18047 -0.03067 -0.23662 -0.09236 12 4ZZ 0.40211 0.08659 -0.16492 -0.19524 -0.24096 13 4XY -0.08050 0.01532 -0.21727 0.30831 0.00638 14 4XZ -0.56987 -0.16805 -0.11192 -0.15544 -0.26411 15 4YZ 0.18064 0.21286 -0.00603 -0.62542 -0.03883 16 2 H 1S 0.21002 -0.06278 0.04350 0.13708 0.01815 17 2S 0.01915 0.30903 -0.07285 -0.07341 -0.11251 18 3 C 1S 0.03556 0.09150 0.00459 -0.02778 -0.05077 19 2S 0.11459 0.31484 0.01579 0.05856 -0.06207 20 2PX -0.08406 -0.03360 0.02741 0.10001 0.01265 21 2PY 0.28007 -0.20411 -0.11867 -0.06472 0.25800 22 2PZ 0.27853 0.11079 -0.00505 -0.24051 -0.01580 23 3S -1.09189 -4.71469 -0.53430 1.12236 1.95490 24 3PX -0.13992 -0.70181 0.16091 0.14382 0.11826 25 3PY 0.01244 -1.46004 -0.51949 -0.41266 0.73413 26 3PZ 0.59228 1.69662 -0.02858 -0.50699 -0.52780 27 4XX 0.27115 0.51676 0.15070 -0.09593 -0.23100 28 4YY -0.13552 -0.47746 -0.23327 -0.20020 0.48560 29 4ZZ -0.18682 -0.06260 0.02435 0.42040 -0.26782 30 4XY 0.08628 -0.09066 -0.27878 -0.08725 -0.29934 31 4XZ 0.00753 0.32998 -0.25879 -0.31853 -0.14734 32 4YZ -0.36411 0.17770 0.24246 0.17034 -0.00189 33 4 C 1S 0.03532 -0.09157 -0.00455 -0.02794 0.05068 34 2S 0.11353 -0.31528 -0.01607 0.05843 0.06266 35 2PX -0.08421 0.03378 -0.02759 0.10001 -0.01226 36 2PY -0.28106 -0.20361 -0.11841 0.06330 0.25803 37 2PZ 0.27836 -0.11137 0.00532 -0.24036 0.01501 38 3S -1.08038 4.71786 0.53198 1.12974 -1.95129 39 3PX -0.13888 0.70236 -0.16118 0.14365 -0.11786 40 3PY -0.01721 -1.45907 -0.52093 0.40871 0.73573 41 3PZ 0.58825 -1.69866 0.02930 -0.50791 0.52645 42 4XX 0.26955 -0.51703 -0.15086 -0.09672 0.23071 43 4YY -0.13407 0.47732 0.23411 -0.19729 -0.48656 44 4ZZ -0.18653 0.06328 -0.02538 0.41849 0.26955 45 4XY -0.08707 -0.09016 -0.27899 0.08811 -0.29917 46 4XZ 0.00765 -0.33050 0.25966 -0.31816 0.14582 47 4YZ 0.36454 0.17736 0.24250 -0.16989 -0.00271 48 5 C 1S -0.05187 0.04738 -0.00863 0.00425 0.01671 49 2S 0.03303 0.51749 0.17130 -0.01709 -0.16122 50 2PX -0.01488 0.05994 -0.04463 0.16376 -0.07106 51 2PY -0.13901 -0.01863 -0.08512 0.07722 0.06865 52 2PZ 0.17531 -0.16477 0.09841 -0.28892 0.15680 53 3S 1.38246 -3.08952 0.07072 -0.42984 0.39111 54 3PX 0.01757 -0.12266 0.28490 0.59521 -0.20688 55 3PY -0.62188 1.63773 0.09167 0.12774 -0.39758 56 3PZ 0.35946 -0.49351 0.09838 -0.92095 0.24601 57 4XX -0.07980 0.19327 -0.16706 0.36235 -0.24767 58 4YY -0.39050 -0.18066 0.03214 -0.23717 0.09106 59 4ZZ 0.40178 -0.08682 0.16482 -0.19513 0.24020 60 4XY 0.08048 0.01474 -0.21599 -0.30915 0.00459 61 4XZ -0.56952 0.16866 0.11338 -0.15655 0.26227 62 4YZ -0.18068 0.21358 -0.00799 0.62532 -0.03621 63 6 H 1S 0.20993 0.06281 -0.04429 0.13687 -0.01743 64 2S 0.01861 -0.30933 0.07301 -0.07355 0.11231 65 7 C 1S 0.02365 0.02327 0.05004 0.03823 0.00730 66 2S -0.05220 0.08738 -0.02049 -0.08294 -0.14514 67 2PX 0.11314 0.07837 -0.00371 0.15135 0.07264 68 2PY 0.10381 -0.01490 -0.20727 0.05568 0.03691 69 2PZ -0.09528 -0.05599 -0.01530 -0.11298 -0.04073 70 3S -0.38498 -1.61361 -1.00652 -0.73254 0.34550 71 3PX 0.21977 0.24517 -0.00658 0.28621 -0.05468 72 3PY -0.02567 -0.41219 -0.76107 0.23564 0.50873 73 3PZ -0.10812 -0.33111 0.21519 -0.22757 -0.18309 74 4XX -0.08085 -0.03272 0.36513 -0.11507 0.03825 75 4YY -0.02801 -0.05000 -0.63586 0.13532 0.07462 76 4ZZ 0.18379 0.10424 0.40268 0.04660 -0.03766 77 4XY -0.17954 0.06896 -0.07878 -0.17750 -0.27773 78 4XZ 0.12805 -0.00580 -0.04074 0.28745 0.22740 79 4YZ 0.10531 -0.03961 0.12586 0.16617 0.25728 80 8 H 1S -0.07256 0.00804 -0.07818 -0.04879 -0.10676 81 2S 0.06226 0.05627 0.08953 -0.01763 0.04151 82 9 H 1S -0.04108 0.10359 -0.07544 -0.00881 -0.08914 83 2S -0.03341 0.00445 0.00865 0.00781 0.14018 84 10 C 1S 0.02362 -0.02328 -0.05023 0.03807 -0.00705 85 2S -0.05173 -0.08743 0.02086 -0.08376 0.14479 86 2PX 0.11300 -0.07838 0.00296 0.15169 -0.07167 87 2PY -0.10400 -0.01481 -0.20692 -0.05659 0.03642 88 2PZ -0.09530 0.05599 0.01586 -0.11327 0.04003 89 3S -0.38393 1.61379 1.01021 -0.72717 -0.35029 90 3PX 0.22016 -0.24517 0.00497 0.28592 0.05691 91 3PY 0.02439 -0.41255 -0.76008 -0.24089 0.50747 92 3PZ -0.10811 0.33135 -0.21419 -0.22921 0.18165 93 4XX -0.08055 0.03262 -0.36464 -0.11579 -0.03907 94 4YY -0.02737 0.05010 0.63527 0.13799 -0.07396 95 4ZZ 0.18258 -0.10433 -0.40299 0.04456 0.03825 96 4XY 0.17973 0.06896 -0.07964 0.17844 -0.27633 97 4XZ 0.12872 0.00581 0.03938 0.28882 -0.22554 98 4YZ -0.10562 -0.03966 0.12688 -0.16698 0.25634 99 11 H 1S -0.07216 -0.00804 0.07839 -0.04894 0.10654 100 2S 0.06221 -0.05622 -0.08953 -0.01759 -0.04164 101 12 H 1S -0.04139 -0.10359 0.07556 -0.00909 0.08895 102 2S -0.03327 -0.00448 -0.00864 0.00837 -0.14027 103 13 H 1S -0.09739 0.21307 0.07216 -0.12885 0.03588 104 2S -0.07039 -0.54903 -0.07557 0.11414 0.11686 105 14 H 1S -0.09770 -0.21309 -0.07152 -0.12863 -0.03651 106 2S -0.06899 0.54930 0.07524 0.11457 -0.11638 107 15 C 1S -0.02821 0.00005 -0.00001 0.00509 0.00000 108 2S 0.02162 -0.00008 -0.00013 0.04201 0.00019 109 2PX 0.10631 -0.00016 -0.00003 -0.00353 0.00010 110 2PY 0.00012 -0.23756 0.02856 0.00073 -0.26344 111 2PZ -0.12246 0.00023 -0.00001 0.01811 -0.00001 112 3S 0.82311 -0.00158 0.00019 -0.14148 -0.00008 113 3PX 0.39904 -0.00064 0.00004 -0.09480 0.00011 114 3PY 0.00027 -0.38403 0.07604 0.00105 -0.32355 115 3PZ -0.13758 0.00016 0.00018 -0.03408 -0.00021 116 4XX 0.03502 0.00019 -0.00024 0.02741 0.00031 117 4YY -0.06657 -0.00021 0.00038 -0.03734 -0.00052 118 4ZZ 0.00606 0.00008 -0.00006 -0.02052 0.00010 119 4XY 0.00023 -0.28770 0.03958 0.00085 -0.29466 120 4XZ -0.21447 0.00024 0.00011 0.01653 -0.00021 121 4YZ -0.00005 0.31464 -0.05462 -0.00084 0.25016 122 16 H 1S 0.00962 -0.00007 0.00008 -0.01943 -0.00006 123 2S 0.02433 -0.00002 0.00000 -0.02394 0.00002 124 17 H 1S -0.05744 0.00012 -0.00003 0.03387 0.00000 125 2S -0.07443 0.00017 -0.00012 0.03108 0.00013 126 18 O 1S 0.01673 0.03420 -0.00353 0.00518 0.01773 127 2S 0.31797 0.21053 0.07620 0.00099 0.19143 128 2PX 0.00735 -0.04126 0.03342 -0.01498 -0.02101 129 2PY 0.03197 -0.02013 0.00961 0.00927 -0.00160 130 2PZ 0.00063 -0.00689 -0.01971 -0.00439 0.01400 131 3S -1.01976 -0.86888 -0.11830 -0.07092 -0.54240 132 3PX -0.11662 0.07688 -0.13798 -0.05755 0.13991 133 3PY -0.40888 -0.29947 -0.02481 -0.02413 -0.24710 134 3PZ -0.01783 -0.01603 0.10375 0.08870 -0.09921 135 4XX 0.05849 0.05392 -0.03420 -0.01368 0.09917 136 4YY -0.16256 -0.14815 0.03468 0.03614 -0.15072 137 4ZZ 0.18045 0.22776 -0.01159 0.00482 0.08047 138 4XY -0.03923 0.06185 -0.05107 -0.07714 0.11411 139 4XZ 0.03345 0.15795 0.06356 0.04848 0.11895 140 4YZ -0.04096 -0.05211 0.02804 0.03193 -0.09215 141 19 O 1S 0.01672 -0.03427 0.00351 0.00531 -0.01772 142 2S 0.31745 -0.21163 -0.07646 0.00158 -0.19094 143 2PX 0.00723 0.04128 -0.03337 -0.01525 0.02099 144 2PY -0.03190 -0.02004 0.00974 -0.00916 -0.00178 145 2PZ 0.00079 0.00680 0.01974 -0.00427 -0.01405 146 3S -1.01755 0.87250 0.11934 -0.07327 0.54084 147 3PX -0.11560 -0.07659 0.13846 -0.05616 -0.14046 148 3PY 0.40847 -0.30102 -0.02530 0.02518 -0.24630 149 3PZ -0.01855 0.01640 -0.10419 0.08775 0.09978 150 4XX 0.05888 -0.05410 0.03411 -0.01305 -0.09898 151 4YY -0.16269 0.14840 -0.03439 0.03525 0.15026 152 4ZZ 0.18003 -0.22815 0.01130 0.00544 -0.08015 153 4XY 0.03900 0.06175 -0.05163 0.07619 0.11468 154 4XZ 0.03356 -0.15831 -0.06351 0.04879 -0.11897 155 4YZ 0.04130 -0.05242 0.02822 -0.03138 -0.09250 156 20 C 1S -0.00730 -0.02838 0.03041 -0.00359 -0.03091 157 2S -0.13401 0.01269 -0.08574 -0.01231 -0.07284 158 2PX -0.09602 0.09875 0.06056 -0.04089 0.01465 159 2PY 0.03325 -0.22632 0.14231 0.01603 -0.20916 160 2PZ -0.01796 -0.01274 -0.03747 0.02660 -0.03794 161 3S 0.31327 0.80401 -0.80771 0.12814 1.06319 162 3PX -0.08970 0.28599 0.06692 -0.06452 0.02412 163 3PY 0.00648 -0.49735 0.40253 0.01958 -0.72523 164 3PZ 0.18246 -0.11588 0.06393 0.03469 0.14266 165 4XX 0.01861 -0.21053 0.15749 0.03183 -0.27649 166 4YY -0.00806 0.44987 -0.31133 -0.01702 0.45827 167 4ZZ 0.02600 -0.23205 0.18604 0.01148 -0.13403 168 4XY 0.06172 0.00068 0.02769 -0.03050 0.00430 169 4XZ -0.13556 0.14541 0.10598 -0.05281 -0.03582 170 4YZ -0.00014 -0.03003 0.15134 0.01326 -0.14522 171 21 H 1S -0.06592 -0.04631 0.13324 -0.00747 -0.12072 172 2S 0.08235 -0.01466 -0.03328 -0.03215 0.22321 173 22 C 1S -0.00749 0.02838 -0.03038 -0.00390 0.03086 174 2S -0.13481 -0.01243 0.08620 -0.01225 0.07218 175 2PX -0.09632 -0.09842 -0.06041 -0.04107 -0.01487 176 2PY -0.03264 -0.22600 0.14238 -0.01429 -0.20928 177 2PZ -0.01812 0.01271 0.03743 0.02662 0.03801 178 3S 0.32075 -0.80448 0.80638 0.13748 -1.06150 179 3PX -0.09128 -0.28535 -0.06682 -0.06473 -0.02420 180 3PY -0.00321 -0.49810 0.40265 -0.01403 -0.72525 181 3PZ 0.18512 0.11529 -0.06458 0.03523 -0.14200 182 4XX 0.01783 0.21037 -0.15768 0.02965 0.27684 183 4YY -0.00691 -0.45001 0.31145 -0.01320 -0.45841 184 4ZZ 0.02565 0.23211 -0.18617 0.00996 0.13405 185 4XY -0.06226 0.00079 0.02769 0.03063 0.00433 186 4XZ -0.13593 -0.14494 -0.10569 -0.05345 0.03546 187 4YZ 0.00038 -0.02998 0.15132 -0.01189 -0.14509 188 23 H 1S -0.06619 0.04621 -0.13306 -0.00869 0.12043 189 2S 0.08361 0.01424 0.03319 -0.03090 -0.22316 171 172 173 174 175 V V V V V Eigenvalues -- 2.73516 2.75551 2.83976 2.85337 2.86959 1 1 C 1S -0.00342 0.08032 0.00173 0.05322 -0.00926 2 2S -0.05430 0.88640 -0.07817 0.90337 -0.07309 3 2PX 0.00510 -0.07532 0.01098 0.03434 -0.00021 4 2PY -0.00896 0.00339 -0.00636 0.08649 -0.01437 5 2PZ -0.01740 -0.11311 0.06098 -0.02153 -0.02441 6 3S 0.12343 -4.65163 0.31752 -2.78029 0.31024 7 3PX 0.01431 -0.39346 0.07790 0.38018 0.10387 8 3PY -0.00183 -2.15460 0.18905 -1.32002 0.11873 9 3PZ -0.12241 -0.18138 -0.00089 -0.23312 -0.25077 10 4XX 0.02248 -0.05536 -0.03773 -0.14047 0.04405 11 4YY 0.01962 -0.16892 0.03742 -0.04570 -0.02559 12 4ZZ -0.02511 -0.00320 0.06237 -0.05547 -0.01574 13 4XY 0.03694 -0.15466 0.03396 0.16450 0.05559 14 4XZ 0.02305 0.41381 -0.02558 0.02822 -0.01748 15 4YZ -0.01695 -0.16459 0.04061 -0.08154 -0.06359 16 2 H 1S -0.03783 0.10996 -0.01646 0.03219 -0.00165 17 2S 0.01964 -0.51358 0.09156 -0.21577 0.03569 18 3 C 1S -0.00386 -0.04719 0.01114 -0.00233 -0.00771 19 2S -0.06161 -0.33370 0.07622 0.17612 0.05144 20 2PX 0.00353 0.02723 -0.00418 0.03767 -0.01406 21 2PY -0.02579 -0.12713 0.02847 -0.01481 0.00384 22 2PZ -0.01289 -0.13716 0.01818 -0.11984 -0.02005 23 3S 0.13198 3.80625 -0.53844 1.21862 0.09781 24 3PX 0.00250 0.82239 -0.06816 0.34818 0.03242 25 3PY 0.01111 0.73715 -0.16499 -0.06298 -0.07457 26 3PZ -0.06687 -1.92244 0.28304 -0.62610 -0.05517 27 4XX -0.01259 -0.19181 0.01813 -0.08907 -0.02515 28 4YY 0.01198 -0.18540 0.04499 0.03321 -0.04317 29 4ZZ 0.02142 0.37508 -0.05669 0.03419 0.02872 30 4XY -0.01881 0.18339 0.03800 0.11864 -0.01403 31 4XZ 0.02494 -0.15611 0.02277 -0.08012 0.00252 32 4YZ 0.02693 -0.03436 -0.00736 0.00904 0.02895 33 4 C 1S -0.00369 0.04722 -0.01113 0.00236 -0.00772 34 2S -0.06033 0.33463 -0.07633 -0.17610 0.05066 35 2PX 0.00345 -0.02733 0.00422 -0.03757 -0.01414 36 2PY 0.02517 -0.12758 0.02849 -0.01487 -0.00368 37 2PZ -0.01237 0.13727 -0.01818 0.11984 -0.01976 38 3S 0.11767 -3.80823 0.53877 -1.21880 0.09552 39 3PX -0.00095 -0.82290 0.06826 -0.34844 0.03196 40 3PY -0.00854 0.73655 -0.16484 -0.06337 0.07397 41 3PZ -0.05924 1.92367 -0.28316 0.62633 -0.05420 42 4XX -0.01192 0.19193 -0.01809 0.08915 -0.02483 43 4YY 0.01295 0.18513 -0.04495 -0.03307 -0.04356 44 4ZZ 0.01981 -0.37539 0.05671 -0.03434 0.02892 45 4XY 0.01960 0.18319 0.03796 0.11848 0.01438 46 4XZ 0.02562 0.15637 -0.02286 0.08011 0.00254 47 4YZ -0.02702 -0.03376 -0.00740 0.00918 -0.02892 48 5 C 1S -0.00375 -0.08033 -0.00171 -0.05317 -0.00941 49 2S -0.05762 -0.88629 0.07830 -0.90302 -0.07572 50 2PX 0.00539 0.07532 -0.01094 -0.03420 -0.00023 51 2PY 0.00893 0.00313 -0.00631 0.08641 0.01466 52 2PZ -0.01698 0.11327 -0.06094 0.02182 -0.02447 53 3S 0.14146 4.65293 -0.31844 2.77827 0.31718 54 3PX 0.01618 0.39290 -0.07806 -0.38097 0.10220 55 3PY -0.00648 -2.15565 0.18955 -1.31888 -0.12165 56 3PZ -0.12147 0.18079 0.00104 0.23311 -0.25017 57 4XX 0.02265 0.05485 0.03765 0.14024 0.04451 58 4YY 0.02022 0.16948 -0.03756 0.04595 -0.02568 59 4ZZ -0.02510 0.00325 -0.06225 0.05535 -0.01553 60 4XY -0.03758 -0.15432 0.03404 0.16478 -0.05500 61 4XZ 0.02137 -0.41464 0.02581 -0.02797 -0.01743 62 4YZ 0.01637 -0.16452 0.04059 -0.08185 0.06357 63 6 H 1S -0.03821 -0.11003 0.01651 -0.03234 -0.00173 64 2S 0.02162 0.51370 -0.09169 0.21547 0.03594 65 7 C 1S 0.00448 -0.04133 0.00241 -0.02726 0.01277 66 2S 0.04318 -0.28764 -0.00116 -0.15216 0.08660 67 2PX -0.00298 -0.15493 0.02030 -0.07652 0.00741 68 2PY 0.00258 -0.13796 0.01690 0.03670 0.03046 69 2PZ -0.00149 0.13646 -0.00724 0.02584 -0.02307 70 3S -0.14075 2.60727 -0.15646 1.64934 -0.37002 71 3PX 0.08601 -0.94475 0.03252 -0.10468 0.22448 72 3PY 0.02597 -0.00403 0.05281 0.51340 0.03081 73 3PZ -0.02697 0.67392 -0.05170 0.30852 -0.05790 74 4XX -0.00396 0.21992 -0.05855 -0.06473 -0.03636 75 4YY 0.01302 -0.38231 0.06787 0.12471 0.02618 76 4ZZ -0.01351 0.15576 0.01087 -0.06282 0.01041 77 4XY -0.00865 0.08377 0.01228 -0.00049 -0.02815 78 4XZ 0.02256 -0.25789 -0.01079 0.03198 0.04844 79 4YZ -0.00797 -0.09503 -0.00404 0.03279 0.00383 80 8 H 1S 0.03264 -0.14211 -0.00261 -0.03232 0.03992 81 2S -0.03616 -0.01430 0.02360 -0.01033 -0.03336 82 9 H 1S -0.00504 -0.09205 0.03579 -0.08313 -0.00118 83 2S -0.00669 -0.00360 0.00517 -0.12890 -0.04170 84 10 C 1S 0.00460 0.04134 -0.00243 0.02719 0.01284 85 2S 0.04398 0.28764 0.00107 0.15205 0.08696 86 2PX -0.00230 0.15496 -0.02035 0.07640 0.00757 87 2PY -0.00325 -0.13804 0.01696 0.03684 -0.03031 88 2PZ -0.00200 -0.13658 0.00730 -0.02570 -0.02310 89 3S -0.14953 -2.60753 0.15708 -1.64786 -0.37394 90 3PX 0.08919 0.94464 -0.03282 0.10372 0.22447 91 3PY -0.02674 -0.00380 0.05283 0.51352 -0.02913 92 3PZ -0.03015 -0.67462 0.05199 -0.30799 -0.05874 93 4XX -0.00508 -0.21972 0.05854 0.06482 -0.03606 94 4YY 0.01490 0.38235 -0.06793 -0.12492 0.02562 95 4ZZ -0.01421 -0.15601 -0.01082 0.06277 0.01065 96 4XY 0.00904 0.08384 0.01219 -0.00066 0.02815 97 4XZ 0.02359 0.25810 0.01060 -0.03231 0.04829 98 4YZ 0.00749 -0.09504 -0.00402 0.03286 -0.00375 99 11 H 1S 0.03298 0.14205 0.00254 0.03222 0.03995 100 2S -0.03625 0.01416 -0.02346 0.01060 -0.03344 101 12 H 1S -0.00457 0.09201 -0.03576 0.08317 -0.00098 102 2S -0.00653 0.00363 -0.00516 0.12904 -0.04135 103 13 H 1S 0.02333 -0.10253 0.00272 -0.03394 0.00215 104 2S -0.00829 0.49590 -0.08151 0.12636 0.02666 105 14 H 1S 0.02374 0.10246 -0.00277 0.03388 0.00222 106 2S -0.01035 -0.49604 0.08147 -0.12659 0.02664 107 15 C 1S 0.05042 -0.00014 0.00004 0.00013 -0.08260 108 2S -0.06203 0.00038 -0.00002 -0.00033 0.15467 109 2PX -0.15249 0.00052 -0.00006 -0.00037 0.27034 110 2PY -0.00020 -0.28420 -0.45993 -0.46959 -0.00088 111 2PZ 0.14941 -0.00044 0.00015 0.00046 -0.25165 112 3S -1.25087 0.00330 -0.00111 -0.00302 1.98894 113 3PX -0.18397 0.00078 -0.00016 -0.00070 0.40562 114 3PY -0.00023 -0.33189 -0.43712 -0.26996 -0.00053 115 3PZ 0.10877 -0.00036 0.00014 0.00036 -0.33448 116 4XX 0.43617 -0.00078 0.00027 0.00057 -0.28385 117 4YY -0.76218 0.00130 -0.00038 -0.00077 0.46051 118 4ZZ 0.41403 -0.00082 0.00014 0.00040 -0.25612 119 4XY -0.00008 -0.31301 -0.30552 -0.44982 -0.00089 120 4XZ -0.02230 -0.00021 0.00003 0.00031 -0.18878 121 4YZ 0.00021 0.23915 0.37370 0.27569 0.00047 122 16 H 1S -0.08212 0.00017 -0.00002 -0.00006 0.00112 123 2S 0.18917 -0.00036 0.00008 0.00016 -0.13785 124 17 H 1S -0.07393 0.00005 0.00002 0.00008 -0.04683 125 2S 0.21982 -0.00044 0.00012 0.00031 -0.13568 126 18 O 1S -0.05282 0.01164 0.03961 0.02079 -0.00723 127 2S -0.47219 0.20452 0.30044 0.88286 -0.08890 128 2PX 0.00562 -0.01336 -0.02563 0.05150 -0.06057 129 2PY 0.05161 -0.01098 -0.01318 0.05735 0.05721 130 2PZ 0.00015 0.02570 0.02151 -0.00545 0.04161 131 3S 1.73656 -0.58824 -1.25704 -2.88366 0.31539 132 3PX 0.18131 0.12537 0.01348 -0.70858 1.16685 133 3PY 0.37613 -0.21563 -0.35960 -0.98675 -0.34495 134 3PZ -0.04161 -0.16772 -0.10848 0.10533 -0.79035 135 4XX 0.24460 0.10072 -0.08404 -0.02825 0.35581 136 4YY -0.40962 -0.14907 0.08204 -0.28321 -0.33317 137 4ZZ -0.07531 0.03514 0.17914 0.23013 0.00768 138 4XY -0.18815 0.17429 0.41416 -0.10710 0.65185 139 4XZ -0.58798 0.05863 0.23046 0.13482 -0.23615 140 4YZ 0.19199 -0.13131 -0.28726 -0.11458 -0.45877 141 19 O 1S -0.05282 -0.01141 -0.03962 -0.02074 -0.00732 142 2S -0.47245 -0.20202 -0.30031 -0.88299 -0.09165 143 2PX 0.00563 0.01331 0.02573 -0.05142 -0.06065 144 2PY -0.05164 -0.01091 -0.01314 0.05751 -0.05707 145 2PZ 0.00008 -0.02563 -0.02158 0.00529 0.04160 146 3S 1.73695 0.57958 1.25674 2.88323 0.32475 147 3PX 0.18119 -0.12594 -0.01464 0.70569 1.16879 148 3PY -0.37623 -0.21304 -0.35990 -0.98793 0.34199 149 3PZ -0.04122 0.16758 0.10939 -0.10283 -0.79060 150 4XX 0.24428 -0.10139 0.08354 0.02740 0.35630 151 4YY -0.40936 0.15001 -0.08178 0.28426 -0.33264 152 4ZZ -0.07505 -0.03449 -0.17901 -0.23010 0.00677 153 4XY 0.18859 0.17343 0.41492 -0.10535 -0.65160 154 4XZ -0.58803 -0.05648 -0.23029 -0.13424 -0.23680 155 4YZ -0.19228 -0.13045 -0.28786 -0.11600 0.45815 156 20 C 1S 0.03032 -0.01240 0.04038 0.11349 0.03997 157 2S -0.05159 -0.01287 0.14469 0.92953 -0.15414 158 2PX 0.24495 -0.08867 -0.00969 0.24678 0.34774 159 2PY -0.16286 -0.17952 0.28867 0.14067 -0.10530 160 2PZ -0.12047 -0.03905 0.05551 0.01650 -0.20697 161 3S -0.68093 0.46390 -1.88461 -6.25926 -1.14938 162 3PX 0.20662 -0.08383 0.24644 0.79977 0.47252 163 3PY -0.18417 -0.61026 0.88924 2.33415 -0.35257 164 3PZ -0.19753 -0.08111 -0.46488 -2.16547 -0.37366 165 4XX -0.04210 -0.25453 0.24373 0.00605 -0.26427 166 4YY -0.04282 0.45809 -0.58760 -0.29003 0.21124 167 4ZZ 0.11686 -0.10507 0.27829 0.08913 0.00492 168 4XY 0.23998 0.01219 0.46116 -0.16870 0.17648 169 4XZ 0.18005 -0.14881 0.01701 0.35272 0.40213 170 4YZ -0.14917 -0.15650 -0.38835 0.44605 -0.12367 171 21 H 1S -0.00049 -0.14499 -0.20809 0.31703 0.03337 172 2S 0.07391 0.23129 -0.09052 -0.78307 0.04655 173 22 C 1S 0.03033 0.01230 -0.04043 -0.11362 0.03961 174 2S -0.05134 0.01235 -0.14462 -0.92950 -0.15707 175 2PX 0.24522 0.08788 0.00927 -0.24769 0.34695 176 2PY 0.16249 -0.18037 0.28859 0.14045 0.10610 177 2PZ -0.12029 0.03942 -0.05534 -0.01598 -0.20709 178 3S -0.68194 -0.46074 1.88590 6.26353 -1.12926 179 3PX 0.20740 0.08307 -0.24713 -0.80126 0.47010 180 3PY 0.18257 -0.61024 0.88882 2.33267 0.36024 181 3PZ -0.19786 0.08256 0.46530 2.16676 -0.36704 182 4XX -0.04137 0.25482 -0.24361 -0.00513 -0.26448 183 4YY -0.04393 -0.45768 0.58756 0.28929 0.21280 184 4ZZ 0.11688 0.10464 -0.27827 -0.08907 0.00437 185 4XY -0.23980 0.01318 0.46088 -0.16840 -0.17655 186 4XZ 0.18067 0.14789 -0.01742 -0.35366 0.40112 187 4YZ 0.14893 -0.15688 -0.38858 0.44540 0.12463 188 23 H 1S -0.00020 0.14488 0.20802 -0.31681 0.03259 189 2S 0.07297 -0.23103 0.09040 0.78246 0.04879 176 177 178 179 180 V V V V V Eigenvalues -- 2.93932 3.12533 3.13301 4.01599 4.11849 1 1 C 1S -0.00601 0.04525 -0.03694 -0.01060 -0.01882 2 2S 0.11955 0.49854 0.18501 -0.10334 -0.51258 3 2PX -0.15146 -0.00400 -0.02828 -0.01322 -0.02050 4 2PY 0.12273 0.03582 0.08263 -0.01725 -0.00721 5 2PZ 0.30077 -0.03017 0.19962 -0.00830 0.05425 6 3S 0.65496 -2.16782 1.10045 0.41980 1.80437 7 3PX -0.67614 -0.03497 0.23963 0.11002 0.01543 8 3PY 0.18680 -1.05861 0.46125 0.20934 1.03310 9 3PZ 1.25638 0.10249 0.18413 -0.15762 -0.05354 10 4XX -0.22928 -0.13323 -0.02542 0.03050 0.14705 11 4YY 0.05627 0.13480 -0.46204 -0.01637 0.08844 12 4ZZ 0.23740 -0.13844 0.36443 0.01308 0.13747 13 4XY -0.28303 0.00934 -0.00695 0.01887 -0.01933 14 4XZ 0.01314 0.16936 -0.39895 -0.00708 -0.08660 15 4YZ 0.53974 0.02851 -0.00139 -0.03830 0.01427 16 2 H 1S -0.02367 -0.05911 0.21097 0.00425 0.00819 17 2S 0.05568 -0.18398 -0.03027 0.07246 0.25031 18 3 C 1S 0.00506 -0.01728 0.05133 0.02062 -0.05344 19 2S 0.01837 0.18462 -0.03339 -0.19683 0.54142 20 2PX -0.08152 0.01306 -0.00564 -0.00672 -0.05296 21 2PY 0.40691 0.03914 -0.06047 -0.02945 -0.05013 22 2PZ 0.23158 -0.07091 0.07859 -0.00275 0.05123 23 3S -0.30541 1.13701 -1.67218 -0.05301 -1.17409 24 3PX -0.24278 0.32803 -0.33111 -0.05222 -0.18386 25 3PY 1.30864 0.31512 -0.40942 0.02431 -0.35286 26 3PZ 0.99192 -0.47354 0.72959 0.01621 0.61382 27 4XX -0.02856 -0.14858 0.29084 0.09768 -0.19026 28 4YY 0.64782 0.16660 -0.33208 0.09591 -0.38808 29 4ZZ -0.59857 -0.11326 0.11891 0.09001 -0.31461 30 4XY 0.17258 -0.00964 0.21321 -0.01655 0.01118 31 4XZ 0.24722 0.00187 -0.06967 0.03139 0.05283 32 4YZ -0.34417 0.21662 -0.67755 0.00207 -0.03133 33 4 C 1S -0.00506 0.01731 -0.05135 0.02071 0.05316 34 2S -0.01825 -0.18443 0.03354 -0.19782 -0.53954 35 2PX 0.08168 -0.01303 0.00574 -0.00668 0.05294 36 2PY 0.40693 0.03898 -0.06030 0.02936 -0.05010 37 2PZ -0.23141 0.07095 -0.07870 -0.00271 -0.05130 38 3S 0.30571 -1.13741 1.67262 -0.05249 1.17429 39 3PX 0.24310 -0.32812 0.33131 -0.05250 0.18386 40 3PY 1.30937 0.31501 -0.40912 -0.02471 -0.35270 41 3PZ -0.99125 0.47394 -0.72984 0.01616 -0.61378 42 4XX 0.02875 0.14867 -0.29096 0.09809 0.18921 43 4YY -0.64768 -0.16680 0.33255 0.09642 0.38715 44 4ZZ 0.59824 0.11335 -0.11943 0.09043 0.31353 45 4XY 0.17266 -0.00976 0.21341 0.01658 0.01130 46 4XZ -0.24740 -0.00191 0.06954 0.03141 -0.05284 47 4YZ -0.34465 0.21659 -0.67741 -0.00204 -0.03136 48 5 C 1S 0.00601 -0.04525 0.03698 -0.01055 0.01853 49 2S -0.11945 -0.49867 -0.18501 -0.10395 0.51422 50 2PX 0.15155 0.00414 0.02843 -0.01316 0.02041 51 2PY 0.12287 0.03571 0.08279 0.01729 -0.00718 52 2PZ -0.30071 0.03030 -0.19959 -0.00836 -0.05424 53 3S -0.65536 2.16785 -1.10151 0.41988 -1.80284 54 3PX 0.67645 0.03450 -0.23948 0.10986 -0.01506 55 3PY 0.18723 -1.05825 0.46190 -0.20937 1.03266 56 3PZ -1.25638 -0.10306 -0.18380 -0.15753 0.05415 57 4XX 0.22900 0.13307 0.02541 0.03082 -0.14796 58 4YY -0.05675 -0.13471 0.46217 -0.01617 -0.08962 59 4ZZ -0.23669 0.13858 -0.36450 0.01335 -0.13843 60 4XY -0.28320 0.00941 -0.00709 -0.01886 -0.01936 61 4XZ -0.01318 -0.16948 0.39927 -0.00708 0.08662 62 4YZ 0.53994 0.02834 -0.00098 0.03831 0.01430 63 6 H 1S 0.02375 0.05896 -0.21103 0.00422 -0.00797 64 2S -0.05565 0.18380 0.03015 0.07248 -0.25048 65 7 C 1S -0.00088 -0.03662 0.02757 -0.02742 -0.00521 66 2S 0.01441 -0.25621 -0.05977 0.30906 0.52437 67 2PX -0.08833 -0.05561 0.08968 0.00688 0.01757 68 2PY -0.13241 -0.02758 0.04810 0.02598 -0.00446 69 2PZ 0.07891 0.06376 -0.05669 -0.01787 -0.05322 70 3S 0.18121 1.84109 -0.68446 -0.23948 -1.54052 71 3PX -0.52511 -0.63502 0.08515 0.19663 0.68765 72 3PY -0.73805 0.34498 -0.00735 0.02261 -0.42073 73 3PZ 0.18519 0.23465 -0.14191 -0.07413 -0.16138 74 4XX 0.23678 0.04142 -0.04212 -0.16964 -0.17563 75 4YY -0.36494 -0.00443 -0.02379 -0.11399 -0.17767 76 4ZZ 0.14120 -0.01621 0.17402 -0.14355 -0.15460 77 4XY 0.08611 0.08465 -0.24900 -0.01409 -0.00085 78 4XZ -0.21630 -0.08025 0.07112 0.03060 0.06033 79 4YZ -0.08445 -0.04798 0.17603 -0.00359 0.00076 80 8 H 1S -0.02513 -0.10489 -0.07671 0.04949 0.12495 81 2S -0.03113 0.01932 0.11818 -0.06094 -0.04539 82 9 H 1S 0.01088 -0.02423 0.00676 0.01522 0.03007 83 2S 0.02656 0.03969 0.04684 -0.05962 -0.15207 84 10 C 1S 0.00088 0.03660 -0.02761 -0.02740 0.00497 85 2S -0.01457 0.25628 0.05988 0.30904 -0.52278 86 2PX 0.08832 0.05557 -0.08974 0.00687 -0.01758 87 2PY -0.13238 -0.02759 0.04817 -0.02600 -0.00448 88 2PZ -0.07904 -0.06379 0.05680 -0.01789 0.05323 89 3S -0.18135 -1.84092 0.68493 -0.23970 1.54079 90 3PX 0.52496 0.63492 -0.08524 0.19664 -0.68732 91 3PY -0.73819 0.34497 -0.00736 -0.02240 -0.42069 92 3PZ -0.18543 -0.23468 0.14220 -0.07430 0.16137 93 4XX -0.23659 -0.04136 0.04192 -0.16958 0.17460 94 4YY 0.36503 0.00434 0.02372 -0.11396 0.17687 95 4ZZ -0.14139 0.01608 -0.17392 -0.14352 0.15373 96 4XY 0.08611 0.08469 -0.24903 0.01409 -0.00092 97 4XZ 0.21636 0.08025 -0.07137 0.03062 -0.06035 98 4YZ -0.08442 -0.04802 0.17623 0.00357 0.00082 99 11 H 1S 0.02517 0.10490 0.07670 0.04949 -0.12485 100 2S 0.03121 -0.01931 -0.11809 -0.06101 0.04522 101 12 H 1S -0.01089 0.02420 -0.00674 0.01523 -0.02993 102 2S -0.02657 -0.03970 -0.04691 -0.05965 0.15175 103 13 H 1S 0.00886 0.10658 -0.29263 -0.00290 0.03472 104 2S -0.03770 0.10811 -0.04230 0.01702 -0.19391 105 14 H 1S -0.00895 -0.10662 0.29262 -0.00301 -0.03457 106 2S 0.03762 -0.10822 0.04228 0.01707 0.19371 107 15 C 1S 0.00001 -0.00001 -0.00001 -0.13145 0.00000 108 2S -0.00001 0.00002 0.00002 1.11660 0.00016 109 2PX -0.00002 -0.00001 0.00001 -0.15420 -0.00003 110 2PY -0.02641 0.25730 0.09709 -0.00004 0.07445 111 2PZ 0.00003 -0.00002 -0.00002 0.11641 0.00000 112 3S -0.00019 0.00009 0.00017 -1.95632 -0.00043 113 3PX -0.00003 -0.00008 -0.00001 -0.64045 -0.00023 114 3PY -0.03699 0.69845 0.26868 -0.00012 0.34612 115 3PZ 0.00000 -0.00016 -0.00012 0.59629 0.00015 116 4XX 0.00003 -0.00010 -0.00006 -0.63992 -0.00005 117 4YY -0.00005 0.00005 0.00006 -0.47649 -0.00004 118 4ZZ 0.00002 0.00002 -0.00003 -0.63102 -0.00006 119 4XY -0.04636 0.30721 0.11962 -0.00002 -0.03936 120 4XZ 0.00001 -0.00001 -0.00002 0.05110 0.00003 121 4YZ 0.03297 -0.25658 -0.09300 0.00000 0.08660 122 16 H 1S 0.00000 0.00000 0.00000 0.23503 0.00003 123 2S 0.00001 -0.00004 -0.00003 -0.01744 0.00000 124 17 H 1S 0.00001 0.00000 0.00000 0.25151 0.00004 125 2S 0.00005 0.00006 0.00005 -0.09885 -0.00004 126 18 O 1S -0.00443 -0.00918 0.00191 -0.38947 -0.39092 127 2S 0.02122 0.49463 0.15968 -0.43042 -0.61576 128 2PX 0.02100 0.00789 -0.00031 -0.05884 -0.07204 129 2PY -0.00403 -0.03185 -0.01290 -0.13648 -0.16012 130 2PZ -0.00727 -0.00349 -0.00626 0.01877 0.01285 131 3S 0.02690 -1.64357 -0.61201 4.79954 5.38462 132 3PX 0.02467 -1.40691 -0.51297 0.23183 0.97165 133 3PY -0.01048 -0.08651 -0.01484 0.99245 0.85587 134 3PZ -0.04639 0.82523 0.31488 -0.03301 -0.42834 135 4XX 0.02226 -0.53916 -0.18472 -1.22742 -1.10397 136 4YY -0.06283 0.28921 0.11943 -1.14599 -1.23269 137 4ZZ 0.01085 -0.09754 -0.00996 -1.33240 -1.34765 138 4XY 0.02571 -0.42997 -0.15257 -0.05132 0.17005 139 4XZ -0.03078 0.33198 0.12363 -0.10169 -0.23759 140 4YZ -0.01526 0.31214 0.10803 0.08758 -0.07269 141 19 O 1S 0.00444 0.00920 -0.00191 -0.38960 0.39085 142 2S -0.02115 -0.49444 -0.15965 -0.43068 0.61560 143 2PX -0.02099 -0.00786 0.00032 -0.05889 0.07210 144 2PY -0.00401 -0.03187 -0.01292 0.13652 -0.16010 145 2PZ 0.00725 0.00345 0.00625 0.01877 -0.01284 146 3S -0.02724 1.64293 0.61193 4.80170 -5.38351 147 3PX -0.02500 1.40675 0.51312 0.23245 -0.97171 148 3PY -0.01057 -0.08619 -0.01472 -0.99281 0.85546 149 3PZ 0.04659 -0.82507 -0.31493 -0.03307 0.42821 150 4XX -0.02235 0.53934 0.18481 -1.22782 1.10378 151 4YY 0.06294 -0.28929 -0.11951 -1.14637 1.23253 152 4ZZ -0.01080 0.09758 0.00994 -1.33285 1.34745 153 4XY 0.02578 -0.42980 -0.15262 0.05120 0.17001 154 4XZ 0.03083 -0.33191 -0.12364 -0.10174 0.23745 155 4YZ -0.01536 0.31215 0.10812 -0.08761 -0.07264 156 20 C 1S 0.00290 0.06924 0.01943 -0.01858 0.07715 157 2S 0.04288 0.26007 0.14854 0.32995 -0.99312 158 2PX 0.00000 0.36366 0.15175 0.05873 -0.15792 159 2PY 0.02690 -0.22970 -0.07310 -0.05868 -0.10137 160 2PZ 0.01857 -0.15075 -0.03004 -0.00452 0.03993 161 3S -0.08872 -3.36705 -1.06842 -0.99381 3.18869 162 3PX -0.14284 1.18789 0.44339 0.41163 -1.44431 163 3PY 0.02883 0.47461 0.06510 -0.10977 -0.70276 164 3PZ 0.00490 -1.60004 -0.62230 -0.36724 1.62303 165 4XX 0.01021 -0.37845 -0.13148 -0.09798 0.51256 166 4YY -0.04035 0.29138 0.09258 -0.10274 0.56138 167 4ZZ 0.02489 0.06367 -0.01687 -0.07316 0.39979 168 4XY -0.08202 0.40193 0.15446 -0.08064 0.00832 169 4XZ -0.01226 0.41406 0.16376 0.07103 -0.14480 170 4YZ 0.09617 -0.30478 -0.09577 0.04951 -0.02583 171 21 H 1S 0.06830 -0.17335 -0.04209 0.09870 -0.05475 172 2S -0.04712 -0.22298 -0.11370 -0.03218 0.50294 173 22 C 1S -0.00291 -0.06926 -0.01945 -0.01857 -0.07736 174 2S -0.04292 -0.26054 -0.14865 0.32955 0.99500 175 2PX -0.00011 -0.36358 -0.15167 0.05864 0.15801 176 2PY 0.02689 -0.22981 -0.07307 0.05876 -0.10123 177 2PZ -0.01855 0.15074 0.03001 -0.00458 -0.03995 178 3S 0.08928 3.36811 1.06879 -0.99186 -3.18909 179 3PX 0.14283 -1.18787 -0.44319 0.41071 1.44421 180 3PY 0.02865 0.47423 0.06481 0.11070 -0.70234 181 3PZ -0.00477 1.60049 0.62240 -0.36628 -1.62340 182 4XX -0.01006 0.37844 0.13135 -0.09790 -0.51364 183 4YY 0.04025 -0.29120 -0.09256 -0.10244 -0.56225 184 4ZZ -0.02493 -0.06368 0.01683 -0.07310 -0.40074 185 4XY -0.08200 0.40199 0.15441 0.08057 0.00841 186 4XZ 0.01217 -0.41414 -0.16365 0.07089 0.14483 187 4YZ 0.09612 -0.30496 -0.09586 -0.04940 -0.02575 188 23 H 1S -0.06826 0.17333 0.04208 0.09862 0.05487 189 2S 0.04710 0.22283 0.11359 -0.03173 -0.50287 181 182 183 184 185 V V V V V Eigenvalues -- 4.15137 4.24721 4.28718 4.38999 4.42128 1 1 C 1S -0.13150 0.06519 -0.01373 -0.03778 0.20298 2 2S 0.80425 -0.29509 -0.04876 0.11446 -0.64645 3 2PX 0.03258 -0.05430 0.02685 -0.02697 -0.02765 4 2PY 0.02982 0.03545 0.02014 0.02084 0.06130 5 2PZ 0.03088 0.12011 -0.00131 0.06010 -0.08326 6 3S 0.31333 -0.47055 0.05143 0.06423 -1.50597 7 3PX 0.01459 0.20133 -0.22730 0.00170 0.00042 8 3PY 0.02181 -0.04151 0.04115 -0.02343 -0.68845 9 3PZ -0.01872 -0.16838 0.15785 -0.21320 -0.08879 10 4XX -0.44713 0.17057 0.03492 -0.08515 0.65483 11 4YY -0.53447 0.26273 -0.03503 -0.13607 0.62858 12 4ZZ -0.42967 0.30992 0.03301 -0.02731 0.54936 13 4XY 0.03660 -0.04852 -0.01393 -0.03260 -0.01155 14 4XZ -0.06485 -0.00880 -0.03527 0.01374 0.11693 15 4YZ -0.01191 0.10419 0.00449 0.03488 -0.03351 16 2 H 1S 0.07884 -0.02299 0.01019 0.01694 -0.07369 17 2S -0.11933 0.09259 -0.01243 -0.04165 -0.05293 18 3 C 1S -0.14939 -0.22545 -0.06651 -0.21647 0.21558 19 2S 1.05536 1.24635 0.41071 1.06818 -1.27704 20 2PX 0.03312 -0.01977 0.00662 0.01992 -0.02542 21 2PY 0.04205 0.04981 0.02378 0.01044 0.15461 22 2PZ -0.02762 0.11116 0.03644 0.08000 -0.04607 23 3S 0.28502 0.94369 -0.00588 0.91712 -0.43712 24 3PX -0.07474 0.01543 -0.02495 -0.04117 0.26532 25 3PY -0.06968 -0.03695 0.07046 0.00267 -0.15794 26 3PZ 0.10258 -0.21760 0.02119 -0.22190 -0.34874 27 4XX -0.58740 -0.86453 -0.25537 -0.81819 0.82813 28 4YY -0.55592 -0.76571 -0.25008 -0.71304 1.02145 29 4ZZ -0.58548 -0.91586 -0.27057 -0.79650 0.81172 30 4XY -0.00638 0.02538 -0.01553 -0.01231 0.02981 31 4XZ -0.00236 0.01758 0.03316 0.04287 0.00588 32 4YZ 0.01425 -0.03728 -0.00964 0.00789 0.01490 33 4 C 1S -0.14952 -0.22556 -0.06664 -0.21637 -0.21549 34 2S 1.05659 1.24705 0.41145 1.06747 1.27641 35 2PX 0.03304 -0.01982 0.00663 0.01995 0.02548 36 2PY -0.04190 -0.04979 -0.02368 -0.01054 0.15473 37 2PZ -0.02755 0.11116 0.03641 0.07992 0.04596 38 3S 0.28353 0.94406 -0.00547 0.91660 0.43624 39 3PX -0.07501 0.01548 -0.02502 -0.04130 -0.26558 40 3PY 0.07019 0.03719 -0.07074 -0.00242 -0.15823 41 3PZ 0.10351 -0.21756 0.02120 -0.22159 0.34883 42 4XX -0.58786 -0.86499 -0.25586 -0.81779 -0.82772 43 4YY -0.55686 -0.76628 -0.25066 -0.71247 -1.02106 44 4ZZ -0.58621 -0.91624 -0.27097 -0.79602 -0.81114 45 4XY 0.00635 -0.02541 0.01552 0.01231 0.02985 46 4XZ -0.00227 0.01763 0.03314 0.04283 -0.00588 47 4YZ -0.01414 0.03740 0.00964 -0.00788 0.01467 48 5 C 1S -0.13153 0.06513 -0.01391 -0.03779 -0.20341 49 2S 0.80379 -0.29474 -0.04803 0.11454 0.64888 50 2PX 0.03252 -0.05437 0.02685 -0.02697 0.02760 51 2PY -0.02989 -0.03552 -0.02009 -0.02084 0.06139 52 2PZ 0.03097 0.12018 -0.00126 0.06011 0.08327 53 3S 0.31571 -0.47027 0.05251 0.06445 1.50904 54 3PX 0.01454 0.20140 -0.22727 0.00167 -0.00043 55 3PY -0.02313 0.04142 -0.04139 0.02365 -0.68890 56 3PZ -0.01883 -0.16859 0.15774 -0.21319 0.08814 57 4XX -0.44705 0.17037 0.03429 -0.08519 -0.65655 58 4YY -0.53437 0.26261 -0.03568 -0.13617 -0.63020 59 4ZZ -0.42946 0.30964 0.03243 -0.02752 -0.55120 60 4XY -0.03657 0.04856 0.01399 0.03268 -0.01144 61 4XZ -0.06510 -0.00887 -0.03525 0.01388 -0.11686 62 4YZ 0.01183 -0.10428 -0.00446 -0.03491 -0.03344 63 6 H 1S 0.07885 -0.02295 0.01025 0.01693 0.07377 64 2S -0.11901 0.09258 -0.01258 -0.04179 0.05260 65 7 C 1S -0.20722 0.21895 -0.13854 0.01710 0.17870 66 2S 1.25763 -1.09674 0.70602 -0.04822 -1.04196 67 2PX -0.00084 -0.03538 0.03791 0.01500 -0.04758 68 2PY 0.02504 0.00070 0.00573 -0.00125 0.05766 69 2PZ -0.00046 0.02240 0.00759 0.03756 -0.00465 70 3S 0.62343 -0.97790 0.73187 -0.19815 -0.51302 71 3PX 0.07377 0.08823 -0.12507 -0.02075 -0.06301 72 3PY -0.04898 0.05621 -0.08843 0.02852 0.00360 73 3PZ -0.02999 -0.04799 -0.04990 -0.14740 0.33301 74 4XX -0.81630 0.81594 -0.51595 0.06989 0.68544 75 4YY -0.70914 0.71744 -0.46199 0.04501 0.79477 76 4ZZ -0.80948 0.81829 -0.53034 0.05590 0.65792 77 4XY 0.01715 -0.01526 0.00703 0.00806 -0.02145 78 4XZ -0.01469 0.02427 0.01162 0.01526 0.03253 79 4YZ -0.01068 -0.00114 0.00241 -0.00798 0.02971 80 8 H 1S 0.07224 -0.04876 0.01613 -0.00494 -0.01055 81 2S -0.18636 0.20124 -0.19861 -0.07873 0.25618 82 9 H 1S 0.07893 -0.05965 0.03479 0.00841 -0.08759 83 2S -0.22643 0.19353 -0.06955 0.09717 0.15680 84 10 C 1S -0.20725 0.21896 -0.13860 0.01724 -0.17848 85 2S 1.25854 -1.09679 0.70629 -0.04923 1.04087 86 2PX -0.00083 -0.03538 0.03793 0.01499 0.04755 87 2PY -0.02503 -0.00069 -0.00570 0.00121 0.05768 88 2PZ -0.00056 0.02239 0.00760 0.03757 0.00475 89 3S 0.62139 -0.97815 0.73202 -0.19862 0.51110 90 3PX 0.07483 0.08836 -0.12505 -0.02085 0.06317 91 3PY 0.04961 -0.05624 0.08826 -0.02865 0.00348 92 3PZ -0.03009 -0.04789 -0.04996 -0.14712 -0.33346 93 4XX -0.81665 0.81601 -0.51617 0.07048 -0.68455 94 4YY -0.70952 0.71744 -0.46222 0.04569 -0.79404 95 4ZZ -0.80976 0.81831 -0.53052 0.05651 -0.65700 96 4XY -0.01711 0.01526 -0.00705 -0.00807 -0.02155 97 4XZ -0.01459 0.02426 0.01155 0.01520 -0.03258 98 4YZ 0.01069 0.00112 -0.00237 0.00796 0.02979 99 11 H 1S 0.07244 -0.04872 0.01612 -0.00497 0.01054 100 2S -0.18641 0.20133 -0.19868 -0.07849 -0.25613 101 12 H 1S 0.07894 -0.05969 0.03483 0.00834 0.08758 102 2S -0.22672 0.19349 -0.06957 0.09730 -0.15647 103 13 H 1S 0.05493 0.07105 0.04338 0.09680 -0.04942 104 2S -0.18311 -0.11737 -0.03250 -0.17088 0.27613 105 14 H 1S 0.05500 0.07106 0.04343 0.09670 0.04942 106 2S -0.18347 -0.11747 -0.03254 -0.17099 -0.27607 107 15 C 1S 0.05781 -0.15927 -0.35790 0.23979 0.00009 108 2S -0.19994 1.10544 1.91420 -1.38250 -0.00052 109 2PX 0.01769 -0.03391 -0.08227 0.06953 -0.00002 110 2PY -0.00005 -0.00001 0.00001 -0.00001 0.03058 111 2PZ 0.00445 0.08261 0.06673 -0.00925 0.00000 112 3S -0.40775 0.28905 2.15369 -1.68363 -0.00111 113 3PX -0.16736 -0.33693 0.19894 -0.28729 -0.00021 114 3PY -0.00023 -0.00002 0.00002 -0.00011 0.17169 115 3PZ 0.04096 0.02906 -0.08810 0.02675 0.00012 116 4XX 0.18341 -0.66184 -1.33120 0.97895 0.00035 117 4YY 0.17507 -0.74859 -1.50533 1.02768 0.00046 118 4ZZ 0.18833 -0.67970 -1.35838 0.90290 0.00033 119 4XY 0.00003 0.00002 0.00004 -0.00001 -0.00556 120 4XZ 0.04390 0.06976 0.00611 -0.03273 -0.00002 121 4YZ -0.00006 0.00001 0.00000 -0.00003 0.03129 122 16 H 1S -0.02360 0.03398 0.05755 -0.05065 0.00003 123 2S 0.01394 -0.27032 -0.38682 0.19945 0.00013 124 17 H 1S 0.00714 0.11909 0.05770 0.04240 0.00004 125 2S 0.06176 -0.15067 -0.46090 0.27586 0.00013 126 18 O 1S 0.01833 -0.00230 0.08937 -0.12001 -0.12118 127 2S -0.01324 -0.12820 0.02914 -0.12810 -0.15941 128 2PX 0.04021 0.01591 -0.03472 -0.03146 -0.05026 129 2PY 0.01049 0.01285 0.04029 -0.07634 -0.06183 130 2PZ -0.01847 0.00004 0.03044 0.01726 -0.00095 131 3S -0.12765 0.29635 -1.06379 1.76753 1.49839 132 3PX -0.00762 0.01957 -0.07972 0.10130 0.14707 133 3PY 0.04462 0.25429 -0.06321 0.23280 0.21014 134 3PZ -0.00322 0.02418 0.05983 0.01242 -0.02453 135 4XX 0.11050 0.03958 0.22619 -0.46984 -0.40863 136 4YY 0.06232 0.11672 0.46156 -0.44834 -0.40273 137 4ZZ 0.08793 -0.00185 0.25955 -0.42889 -0.42722 138 4XY 0.05045 -0.02006 -0.14927 0.03593 0.00413 139 4XZ -0.06925 -0.08601 0.02526 0.10301 0.00067 140 4YZ -0.02835 0.04693 0.12304 -0.01979 0.01289 141 19 O 1S 0.01776 -0.00233 0.08936 -0.12015 0.12088 142 2S -0.01421 -0.12832 0.02912 -0.12834 0.15894 143 2PX 0.04010 0.01593 -0.03473 -0.03155 0.05017 144 2PY -0.01026 -0.01283 -0.04028 0.07640 -0.06171 145 2PZ -0.01846 0.00003 0.03045 0.01725 0.00098 146 3S -0.11960 0.29696 -1.06362 1.76936 -1.49410 147 3PX -0.00602 0.01982 -0.07970 0.10163 -0.14651 148 3PY -0.04587 -0.25445 0.06323 -0.23303 0.20958 149 3PZ -0.00390 0.02409 0.05983 0.01240 0.02438 150 4XX 0.10898 0.03953 0.22606 -0.47026 0.40772 151 4YY 0.06051 0.11664 0.46152 -0.44883 0.40166 152 4ZZ 0.08597 -0.00192 0.25952 -0.42937 0.42617 153 4XY -0.05070 0.01995 0.14922 -0.03595 0.00409 154 4XZ -0.06960 -0.08608 0.02529 0.10299 -0.00062 155 4YZ 0.02846 -0.04694 -0.12306 0.01981 0.01289 156 20 C 1S -0.17044 -0.10724 0.20023 0.22010 -0.06397 157 2S 1.09735 0.66359 -0.93627 -1.11537 0.61028 158 2PX 0.03358 0.01237 -0.02083 0.00104 -0.02713 159 2PY -0.05909 -0.06762 0.02359 0.02325 0.04478 160 2PZ -0.03792 -0.00309 0.06232 0.07822 -0.01325 161 3S 0.44711 0.41137 -0.59551 -1.13475 0.35499 162 3PX -0.05561 0.21175 -0.10001 0.03545 -0.46563 163 3PY 0.03337 0.18520 0.12642 -0.08910 -0.01452 164 3PZ 0.02563 -0.14508 -0.11620 -0.26285 0.07698 165 4XX -0.72106 -0.42770 0.72089 0.86585 -0.36008 166 4YY -0.61615 -0.38556 0.64545 0.75794 -0.36263 167 4ZZ -0.67783 -0.44358 0.73919 0.82612 -0.31514 168 4XY 0.02754 0.02184 -0.02623 -0.03082 0.02895 169 4XZ 0.01173 0.05792 -0.02031 -0.04756 -0.03213 170 4YZ 0.00216 -0.01390 -0.00753 -0.00973 0.00796 171 21 H 1S 0.06874 0.00860 -0.10175 -0.06328 0.04902 172 2S -0.12565 -0.26586 0.14484 0.18032 -0.00841 173 22 C 1S -0.17030 -0.10715 0.20020 0.22007 0.06416 174 2S 1.09563 0.66290 -0.93618 -1.11506 -0.61072 175 2PX 0.03329 0.01233 -0.02082 0.00101 0.02724 176 2PY 0.05926 0.06769 -0.02361 -0.02327 0.04478 177 2PZ -0.03787 -0.00304 0.06231 0.07822 0.01331 178 3S 0.45176 0.41186 -0.59509 -1.13401 -0.35717 179 3PX -0.05790 0.21140 -0.09984 0.03499 0.46588 180 3PY -0.03253 -0.18491 -0.12637 0.08914 -0.01387 181 3PZ 0.02815 -0.14488 -0.11616 -0.26267 -0.07751 182 4XX -0.72014 -0.42725 0.72076 0.86563 0.36064 183 4YY -0.61521 -0.38503 0.64533 0.75776 0.36318 184 4ZZ -0.67713 -0.44324 0.73914 0.82596 0.31572 185 4XY -0.02761 -0.02183 0.02629 0.03085 0.02903 186 4XZ 0.01153 0.05783 -0.02028 -0.04762 0.03211 187 4YZ -0.00219 0.01389 0.00759 0.00977 0.00799 188 23 H 1S 0.06868 0.00857 -0.10181 -0.06332 -0.04891 189 2S -0.12494 -0.26565 0.14482 0.18026 0.00880 186 187 188 189 V V V V Eigenvalues -- 4.46474 4.52190 4.64570 4.89268 1 1 C 1S -0.33351 0.06510 -0.04906 -0.41318 2 2S 1.70284 -0.14733 0.62592 0.78367 3 2PX 0.00751 -0.02036 0.03285 0.01937 4 2PY -0.10582 0.05124 -0.05210 -0.22822 5 2PZ -0.02580 0.07297 0.00109 -0.01160 6 3S 2.37311 -0.96148 0.38235 6.16197 7 3PX -0.10766 0.20754 0.38050 -0.10531 8 3PY 0.26700 -0.35670 0.20120 2.25772 9 3PZ -0.05210 -0.25025 0.03185 0.03828 10 4XX -1.26609 0.10529 -0.34970 -1.20954 11 4YY -1.26332 0.22144 -0.27953 -1.23849 12 4ZZ -1.34992 0.30808 -0.38797 -1.32411 13 4XY -0.04150 -0.05503 0.06718 -0.05599 14 4XZ 0.12074 0.01632 0.00955 0.07642 15 4YZ -0.02821 0.09981 -0.01680 -0.01374 16 2 H 1S 0.05083 -0.02217 0.05004 0.04490 17 2S -0.31819 -0.00774 0.04148 0.10875 18 3 C 1S 0.04493 -0.23278 0.16724 0.03544 19 2S -0.21401 1.08711 -0.64812 -0.25825 20 2PX 0.03202 -0.02472 0.03060 0.01630 21 2PY -0.08091 -0.09157 0.05866 -0.03649 22 2PZ -0.11597 0.11591 -0.09921 -0.01935 23 3S -0.79076 2.57755 -1.99687 -2.87414 24 3PX -0.03907 0.20435 -0.12119 -0.58880 25 3PY 0.11818 0.48397 -0.67763 -0.17421 26 3PZ 0.22663 -0.77430 0.47902 1.30572 27 4XX 0.19101 -0.84632 0.56991 0.14446 28 4YY 0.18351 -1.02917 0.72949 0.23495 29 4ZZ 0.27534 -0.86291 0.59048 0.25117 30 4XY -0.04355 0.04235 0.01797 -0.05657 31 4XZ -0.04590 0.02246 -0.05113 -0.02841 32 4YZ 0.13459 -0.07402 0.08295 0.13289 33 4 C 1S 0.04525 0.23269 -0.16726 -0.03557 34 2S -0.21573 -1.08668 0.64827 0.25855 35 2PX 0.03203 0.02474 -0.03057 -0.01644 36 2PY 0.08074 -0.09151 0.05863 -0.03646 37 2PZ -0.11600 -0.11587 0.09918 0.01948 38 3S -0.79245 -2.57741 1.99696 2.87465 39 3PX -0.03900 -0.20433 0.12121 0.58929 40 3PY -0.11759 0.48346 -0.67740 -0.17402 41 3PZ 0.22646 0.77424 -0.47919 -1.30611 42 4XX 0.19227 0.84601 -0.56995 -0.14488 43 4YY 0.18515 1.02890 -0.72961 -0.23544 44 4ZZ 0.27634 0.86248 -0.59046 -0.25149 45 4XY 0.04359 0.04239 0.01791 -0.05659 46 4XZ -0.04592 -0.02247 0.05104 0.02848 47 4YZ -0.13468 -0.07396 0.08284 0.13285 48 5 C 1S -0.33321 -0.06511 0.04893 0.41318 49 2S 1.70188 0.14734 -0.62541 -0.78410 50 2PX 0.00752 0.02045 -0.03273 -0.01964 51 2PY 0.10578 0.05127 -0.05207 -0.22825 52 2PZ -0.02584 -0.07294 -0.00099 0.01136 53 3S 2.37120 0.96120 -0.38181 -6.16131 54 3PX -0.10745 -0.20779 -0.38035 0.10554 55 3PY -0.26661 -0.35667 0.20172 2.25769 56 3PZ -0.05227 0.25036 -0.03201 -0.03699 57 4XX -1.26509 -0.10541 0.34923 1.20983 58 4YY -1.26240 -0.22149 0.27902 1.23851 59 4ZZ -1.34911 -0.30794 0.38744 1.32436 60 4XY 0.04142 -0.05501 0.06722 -0.05591 61 4XZ 0.12091 -0.01631 -0.00947 -0.07640 62 4YZ 0.02825 0.09983 -0.01683 -0.01380 63 6 H 1S 0.05080 0.02216 -0.05008 -0.04487 64 2S -0.31803 0.00769 -0.04185 -0.10881 65 7 C 1S 0.13447 0.29225 0.07287 0.16680 66 2S -0.69627 -1.32827 -0.32198 -0.39424 67 2PX -0.05665 -0.06281 -0.02938 0.03570 68 2PY -0.02672 0.05483 0.00931 -0.00900 69 2PZ 0.04827 0.03652 -0.00588 -0.00211 70 3S -1.09579 -2.33114 -0.89027 -4.16252 71 3PX 0.18075 0.12551 0.20869 0.77394 72 3PY 0.08663 -0.34546 -0.04824 -0.67701 73 3PZ -0.12292 -0.01533 0.03910 -0.74726 74 4XX 0.57824 1.02514 0.25467 0.51827 75 4YY 0.46545 1.19621 0.31846 0.57676 76 4ZZ 0.56381 1.02476 0.25551 0.51187 77 4XY 0.09383 0.01366 0.04329 0.10694 78 4XZ -0.08278 0.00971 -0.03194 -0.06945 79 4YZ -0.06913 -0.02759 0.00774 -0.08621 80 8 H 1S -0.01079 0.01435 0.02553 0.11449 81 2S 0.14886 0.30733 0.16039 0.07361 82 9 H 1S -0.00073 -0.00506 0.01185 0.14808 83 2S 0.12989 0.27640 -0.02201 0.17384 84 10 C 1S 0.13473 -0.29221 -0.07277 -0.16684 85 2S -0.69752 1.32808 0.32158 0.39438 86 2PX -0.05671 0.06276 0.02933 -0.03567 87 2PY 0.02663 0.05484 0.00932 -0.00899 88 2PZ 0.04828 -0.03646 0.00586 0.00205 89 3S -1.09740 2.33123 0.88943 4.16289 90 3PX 0.18095 -0.12562 -0.20850 -0.77385 91 3PY -0.08632 -0.34535 -0.04841 -0.67709 92 3PZ -0.12263 0.01510 -0.03880 0.74747 93 4XX 0.57903 -1.02499 -0.25431 -0.51838 94 4YY 0.46653 -1.19605 -0.31817 -0.57689 95 4ZZ 0.56483 -1.02463 -0.25507 -0.51207 96 4XY -0.09379 0.01362 0.04325 0.10688 97 4XZ -0.08276 -0.00972 0.03190 0.06950 98 4YZ 0.06911 -0.02763 0.00776 -0.08632 99 11 H 1S -0.01078 -0.01439 -0.02553 -0.11454 100 2S 0.14926 -0.30745 -0.16002 -0.07355 101 12 H 1S -0.00080 0.00509 -0.01186 -0.14806 102 2S 0.12994 -0.27634 0.02203 -0.17389 103 13 H 1S 0.02858 0.06672 -0.05765 -0.00872 104 2S 0.04013 0.00561 -0.01122 -0.20345 105 14 H 1S 0.02850 -0.06662 0.05763 0.00886 106 2S 0.04039 -0.00556 0.01116 0.20360 107 15 C 1S -0.08479 0.00000 0.00000 -0.00001 108 2S 0.31998 -0.00001 0.00002 -0.00001 109 2PX -0.05503 0.00002 -0.00001 -0.00003 110 2PY -0.00003 -0.02585 -0.04119 0.07666 111 2PZ -0.00049 -0.00002 0.00003 -0.00001 112 3S 0.63945 0.00032 -0.00034 0.00005 113 3PX 0.26708 0.00011 -0.00009 0.00010 114 3PY -0.00008 -0.07790 -0.16552 0.06316 115 3PZ 0.08158 -0.00002 -0.00004 0.00011 116 4XX -0.29185 0.00000 -0.00001 -0.00001 117 4YY -0.30353 -0.00002 -0.00001 -0.00004 118 4ZZ -0.29293 0.00000 -0.00001 -0.00002 119 4XY 0.00001 -0.01235 -0.00318 0.01277 120 4XZ -0.01348 0.00000 0.00000 0.00000 121 4YZ -0.00004 -0.01804 -0.00543 0.02453 122 16 H 1S 0.03747 -0.00002 0.00001 0.00002 123 2S 0.01344 0.00000 -0.00001 0.00005 124 17 H 1S -0.03733 -0.00003 0.00004 -0.00002 125 2S -0.16216 -0.00005 0.00009 -0.00007 126 18 O 1S -0.00309 0.04435 0.08800 -0.13664 127 2S -0.03164 0.04068 0.14836 -0.37687 128 2PX -0.00774 0.03338 0.03474 -0.04275 129 2PY 0.00029 0.03233 0.04622 -0.05580 130 2PZ 0.02065 0.01178 -0.02246 0.01047 131 3S 0.11258 -0.38474 -1.71549 2.76879 132 3PX 0.08595 -0.01957 -0.21981 0.67914 133 3PY 0.00298 -0.06005 -0.24085 0.42773 134 3PZ -0.09510 -0.07075 0.02381 -0.19103 135 4XX -0.00519 0.17482 0.33326 -0.36667 136 4YY 0.02889 0.14717 0.29881 -0.43214 137 4ZZ -0.02891 0.16086 0.31523 -0.46956 138 4XY -0.02154 0.01294 0.05539 0.04007 139 4XZ -0.01332 -0.00960 -0.11308 -0.01227 140 4YZ 0.02243 -0.02490 -0.04673 0.00904 141 19 O 1S -0.00335 -0.04427 -0.08808 0.13667 142 2S -0.03217 -0.04052 -0.14853 0.37692 143 2PX -0.00786 -0.03336 -0.03478 0.04282 144 2PY -0.00018 0.03229 0.04627 -0.05578 145 2PZ 0.02065 -0.01176 0.02241 -0.01044 146 3S 0.11629 0.38353 1.71657 -2.76891 147 3PX 0.08670 0.01949 0.21991 -0.67938 148 3PY -0.00351 -0.05977 -0.24122 0.42758 149 3PZ -0.09534 0.07072 -0.02357 0.19092 150 4XX -0.00589 -0.17455 -0.33356 0.36665 151 4YY 0.02800 -0.14690 -0.29902 0.43232 152 4ZZ -0.02985 -0.16060 -0.31548 0.46964 153 4XY 0.02144 0.01295 0.05535 0.04008 154 4XZ -0.01341 0.00959 0.11310 0.01227 155 4YZ -0.02238 -0.02489 -0.04669 0.00899 156 20 C 1S 0.05605 0.05667 0.34496 -0.18652 157 2S -0.03585 -0.25733 -1.30567 -0.03827 158 2PX -0.01867 0.02505 0.01402 -0.04219 159 2PY -0.01715 -0.01908 -0.14034 0.03371 160 2PZ 0.00816 -0.03033 0.13187 -0.03934 161 3S -0.64947 -0.53032 -4.33713 5.01900 162 3PX -0.01624 -0.40010 0.28495 -0.44241 163 3PY -0.09160 -0.17821 1.15240 -1.07771 164 3PZ -0.23097 0.24674 -1.00316 1.78269 165 4XX 0.10923 0.19416 1.20313 -0.34077 166 4YY 0.13110 0.26237 1.42562 -0.53646 167 4ZZ 0.14578 0.21262 1.18780 -0.43852 168 4XY -0.02044 -0.01019 -0.00030 0.01058 169 4XZ -0.02261 -0.02918 -0.00993 0.00113 170 4YZ -0.02187 0.02516 0.05414 -0.02114 171 21 H 1S 0.00780 0.07374 -0.07179 -0.02063 172 2S 0.02791 0.28771 0.00736 0.23665 173 22 C 1S 0.05610 -0.05669 -0.34501 0.18670 174 2S -0.03609 0.25741 1.30565 0.03788 175 2PX -0.01888 -0.02503 -0.01401 0.04203 176 2PY 0.01714 -0.01913 -0.14022 0.03382 177 2PZ 0.00813 0.03037 -0.13184 0.03934 178 3S -0.64860 0.53070 4.33793 -5.02086 179 3PX -0.01769 0.40000 -0.28494 0.44223 180 3PY 0.09204 -0.17810 1.15177 -1.07755 181 3PZ -0.23024 -0.24671 1.00293 -1.78321 182 4XX 0.10940 -0.19422 -1.20321 0.34122 183 4YY 0.13123 -0.26244 -1.42576 0.53689 184 4ZZ 0.14593 -0.21269 -1.18792 0.43910 185 4XY 0.02044 -0.01016 -0.00029 0.01062 186 4XZ -0.02270 0.02915 0.00997 -0.00117 187 4YZ 0.02183 0.02520 0.05411 -0.02106 188 23 H 1S 0.00784 -0.07377 0.07170 0.02049 189 2S 0.02827 -0.28760 -0.00783 -0.23644 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05517 2 2S -0.05942 0.32316 3 2PX 0.00083 0.00632 0.35994 4 2PY 0.00258 0.00129 0.01405 0.40871 5 2PZ -0.00441 0.01067 -0.03381 0.02221 0.38742 6 3S -0.20449 0.29258 -0.05716 0.00200 -0.00930 7 3PX 0.00418 -0.00219 0.18729 -0.02394 0.03749 8 3PY -0.00976 -0.00722 -0.02977 0.13857 0.00258 9 3PZ 0.00874 -0.01518 0.04669 -0.00759 0.17822 10 4XX -0.01219 -0.01140 0.00060 0.00678 -0.00935 11 4YY -0.01817 0.00144 -0.00402 -0.02139 -0.00295 12 4ZZ -0.01332 -0.00799 0.00182 0.00895 0.00878 13 4XY -0.00134 0.00304 0.00845 -0.00337 -0.00298 14 4XZ 0.00254 -0.00564 -0.00236 -0.00557 0.00254 15 4YZ -0.00138 0.00310 -0.00335 -0.00093 0.01143 16 2 H 1S -0.05970 0.11309 -0.03703 -0.26253 -0.02395 17 2S -0.01326 0.02695 -0.02515 -0.24075 -0.00312 18 3 C 1S 0.01798 -0.03363 0.01866 -0.03757 -0.06771 19 2S -0.03645 0.06376 -0.04188 0.07468 0.14080 20 2PX -0.01663 0.03501 0.13630 0.00570 0.17340 21 2PY 0.03639 -0.07681 0.02532 -0.04816 -0.15367 22 2PZ 0.07118 -0.14285 0.13693 -0.14638 -0.16952 23 3S 0.01278 0.01320 -0.01363 0.08598 0.06544 24 3PX 0.00592 -0.00209 0.09327 -0.01790 0.07453 25 3PY 0.00757 -0.01632 0.00711 0.00803 -0.08462 26 3PZ 0.00345 -0.02951 0.04961 -0.04734 -0.01072 27 4XX 0.00163 -0.00326 0.00643 -0.00212 -0.00395 28 4YY 0.00121 -0.00325 0.00101 -0.01298 -0.00341 29 4ZZ -0.00344 0.00627 -0.00537 0.00852 -0.00383 30 4XY 0.00174 -0.00343 -0.00468 0.00069 -0.00554 31 4XZ 0.00189 -0.00380 -0.00863 -0.00418 -0.00361 32 4YZ -0.00475 0.00878 -0.00518 -0.00230 0.00841 33 4 C 1S -0.00342 0.00803 -0.00172 0.01132 0.00913 34 2S 0.00815 -0.01988 0.00479 -0.02668 -0.02982 35 2PX 0.00516 -0.01442 -0.02582 -0.00555 -0.02076 36 2PY -0.01256 0.03328 -0.00432 0.03313 0.03492 37 2PZ -0.00253 0.00780 -0.01378 0.00495 0.01228 38 3S -0.00416 -0.01474 -0.00448 -0.08299 0.03876 39 3PX -0.00124 -0.00648 -0.03468 0.00043 0.00000 40 3PY -0.00435 0.01404 -0.00946 0.04722 -0.01126 41 3PZ 0.00895 -0.00690 -0.00892 -0.00375 -0.04334 42 4XX -0.00016 0.00034 -0.00095 0.00029 -0.00112 43 4YY -0.00102 0.00209 -0.00248 0.00426 0.00238 44 4ZZ 0.00004 -0.00017 0.00180 -0.00073 0.00265 45 4XY 0.00035 -0.00082 -0.00704 0.00033 -0.00783 46 4XZ 0.00025 -0.00047 0.00157 -0.00064 -0.00025 47 4YZ -0.00202 0.00426 -0.00516 0.00608 0.00551 48 5 C 1S -0.00469 0.00636 -0.00324 0.01023 -0.00350 49 2S 0.00636 -0.01996 0.00535 -0.02834 0.00999 50 2PX -0.00325 0.00539 -0.09221 0.02244 -0.03273 51 2PY -0.01023 0.02834 -0.02238 0.03697 -0.01928 52 2PZ -0.00352 0.01003 -0.03276 0.01935 -0.06338 53 3S 0.02940 -0.02953 0.02400 -0.03315 -0.01945 54 3PX -0.00262 0.00472 -0.08134 0.02649 -0.04051 55 3PY -0.01155 0.00747 -0.01625 -0.00953 0.01711 56 3PZ -0.00266 0.00942 -0.02859 0.01998 -0.05374 57 4XX -0.00042 -0.00018 0.00141 -0.00105 0.00170 58 4YY -0.00082 0.00050 -0.00117 0.00130 -0.00176 59 4ZZ -0.00045 -0.00023 -0.00098 -0.00050 -0.00028 60 4XY -0.00010 0.00026 0.00047 0.00065 -0.00105 61 4XZ -0.00001 -0.00057 -0.00120 -0.00017 -0.00081 62 4YZ -0.00036 0.00054 -0.00108 0.00065 0.00213 63 6 H 1S -0.00246 0.00741 -0.00510 0.00905 -0.00793 64 2S -0.00333 0.01314 -0.01567 0.02516 -0.02840 65 7 C 1S 0.01250 -0.02354 -0.04269 -0.02955 0.03883 66 2S -0.02433 0.03980 0.08674 0.05426 -0.07984 67 2PX 0.05305 -0.11362 -0.14653 -0.10211 0.15097 68 2PY 0.02379 -0.05004 -0.09919 -0.03151 0.05992 69 2PZ -0.03922 0.07927 0.13825 0.06939 -0.09246 70 3S 0.00930 0.01813 0.08636 0.11299 -0.09938 71 3PX 0.00931 -0.03452 -0.08056 -0.05041 0.07008 72 3PY 0.00488 -0.00854 -0.05486 0.00411 0.02523 73 3PZ -0.00594 0.02438 0.07523 0.03299 -0.03478 74 4XX -0.00213 0.00319 -0.00623 0.00425 -0.00682 75 4YY 0.00069 -0.00219 -0.00193 -0.01004 0.00170 76 4ZZ -0.00060 0.00058 0.00416 0.00134 0.01000 77 4XY -0.00337 0.00623 0.00484 -0.00287 -0.00612 78 4XZ 0.00443 -0.00882 -0.00639 -0.00589 0.00119 79 4YZ 0.00256 -0.00459 -0.00613 0.00225 0.00224 80 8 H 1S 0.00832 -0.01859 -0.01157 -0.00245 0.03483 81 2S 0.01288 -0.02369 -0.00279 -0.01111 0.08424 82 9 H 1S 0.00792 -0.02369 -0.02678 -0.00441 0.00952 83 2S 0.01211 -0.03000 -0.06962 -0.00603 0.00574 84 10 C 1S -0.00187 0.00452 0.00289 0.00978 -0.00497 85 2S 0.00486 -0.00924 -0.01169 -0.01892 0.01166 86 2PX -0.00268 0.01217 0.01587 0.00679 -0.01118 87 2PY -0.00986 0.02594 0.02943 0.03479 -0.01198 88 2PZ 0.00285 -0.00839 -0.00831 -0.00532 0.00900 89 3S -0.00390 -0.01093 0.01752 -0.08172 0.03862 90 3PX 0.00100 0.00566 0.01497 0.00182 -0.01230 91 3PY -0.00654 0.02138 0.01650 0.05322 -0.01642 92 3PZ -0.00051 -0.00556 -0.00331 -0.00790 0.00944 93 4XX 0.00020 -0.00051 0.00290 -0.00128 0.00230 94 4YY -0.00053 0.00086 -0.00020 0.00202 -0.00244 95 4ZZ -0.00032 0.00078 -0.00141 0.00089 -0.00142 96 4XY -0.00129 0.00291 0.00461 0.00394 -0.00429 97 4XZ -0.00019 0.00072 0.00101 0.00055 -0.00065 98 4YZ 0.00090 -0.00179 -0.00474 -0.00234 0.00257 99 11 H 1S -0.00400 0.01064 0.00787 0.01044 -0.01463 100 2S -0.00548 0.01187 0.00425 0.02107 -0.02891 101 12 H 1S -0.00204 0.00888 0.02412 0.00485 -0.00174 102 2S -0.00284 0.00871 0.03119 0.01346 -0.00253 103 13 H 1S 0.01297 -0.02822 0.01429 -0.00409 -0.04330 104 2S 0.01894 -0.03426 0.03408 0.00004 -0.09303 105 14 H 1S -0.00731 0.01725 -0.00227 0.01457 0.03409 106 2S -0.01235 0.02531 -0.00660 0.03004 0.07008 107 15 C 1S 0.00025 0.00026 0.00137 0.00015 0.00016 108 2S -0.00006 0.00034 -0.00337 0.00054 0.00017 109 2PX -0.00108 0.00207 -0.00740 0.00091 -0.00238 110 2PY 0.00068 -0.00108 0.00752 0.00107 0.00085 111 2PZ 0.00007 0.00003 0.00724 -0.00215 0.00456 112 3S -0.00128 -0.00122 -0.01090 -0.00004 -0.00054 113 3PX -0.00068 -0.00013 -0.00126 0.00021 -0.00392 114 3PY 0.00003 0.00068 0.00936 -0.00263 0.00552 115 3PZ 0.00106 -0.00181 0.01790 -0.00421 0.01282 116 4XX 0.00048 -0.00042 0.00239 -0.00028 0.00103 117 4YY 0.00013 -0.00008 -0.00003 -0.00012 0.00030 118 4ZZ -0.00039 0.00057 -0.00261 0.00067 -0.00122 119 4XY -0.00036 0.00077 -0.00255 0.00083 -0.00134 120 4XZ 0.00011 -0.00007 0.00005 0.00024 0.00013 121 4YZ -0.00054 0.00090 -0.00280 0.00054 -0.00144 122 16 H 1S 0.00160 -0.00198 0.01044 -0.00157 0.00437 123 2S 0.00238 -0.00253 0.02213 -0.00339 0.00787 124 17 H 1S -0.00138 0.00168 -0.00775 0.00189 -0.00412 125 2S -0.00283 0.00407 -0.02170 0.00692 -0.01857 126 18 O 1S -0.00086 0.00349 -0.00873 0.00063 -0.00200 127 2S 0.00224 -0.00652 0.01885 -0.00085 0.00622 128 2PX 0.01187 -0.02132 0.07647 -0.01694 0.03520 129 2PY -0.00216 0.00272 -0.00688 -0.00370 -0.00322 130 2PZ 0.01176 -0.01621 0.06908 -0.02000 0.04090 131 3S 0.00147 -0.01679 0.05079 -0.00541 0.00302 132 3PX 0.00830 -0.01905 0.06639 -0.01538 0.02831 133 3PY -0.00122 -0.00006 -0.00041 -0.00449 -0.00370 134 3PZ 0.00999 -0.01249 0.06012 -0.01978 0.04047 135 4XX -0.00002 0.00012 -0.00361 0.00142 -0.00196 136 4YY -0.00012 0.00102 -0.00005 -0.00088 0.00051 137 4ZZ 0.00018 0.00085 0.00105 0.00005 0.00179 138 4XY 0.00045 -0.00109 0.00311 -0.00056 0.00081 139 4XZ -0.00021 0.00075 -0.00244 0.00031 -0.00115 140 4YZ 0.00044 -0.00075 0.00161 0.00010 0.00113 141 19 O 1S -0.00019 -0.00114 0.00169 -0.00107 0.00057 142 2S 0.00003 0.00175 -0.00715 0.00299 -0.00535 143 2PX -0.00138 0.00859 -0.00723 0.00762 -0.00553 144 2PY -0.00004 -0.00065 0.00415 -0.00762 0.00339 145 2PZ -0.00020 0.00559 0.00814 -0.00586 0.00567 146 3S 0.00213 0.00638 -0.00237 0.00661 0.01288 147 3PX -0.00124 0.00945 -0.00687 0.00747 -0.00099 148 3PY -0.00053 -0.00104 -0.00005 -0.00707 -0.00142 149 3PZ -0.00087 0.00633 0.00494 -0.00344 0.00114 150 4XX 0.00024 -0.00066 0.00022 -0.00022 -0.00014 151 4YY -0.00017 -0.00029 -0.00086 0.00009 -0.00120 152 4ZZ -0.00040 0.00017 -0.00180 0.00054 -0.00166 153 4XY -0.00005 -0.00030 -0.00024 0.00011 -0.00041 154 4XZ 0.00005 -0.00014 0.00062 -0.00026 0.00041 155 4YZ -0.00001 -0.00008 0.00079 -0.00033 0.00059 156 20 C 1S -0.00125 0.00386 -0.00399 0.00599 -0.00304 157 2S 0.00320 -0.00360 0.01065 -0.00962 0.00923 158 2PX 0.00538 -0.01635 -0.00171 -0.00607 0.00329 159 2PY -0.00259 0.00595 -0.02276 0.02099 -0.01508 160 2PZ 0.00613 -0.01545 0.00824 -0.00661 0.00788 161 3S 0.00086 -0.02498 0.01084 -0.05317 -0.00594 162 3PX 0.00354 -0.00996 0.00227 -0.00637 0.02216 163 3PY 0.00036 0.00596 0.00202 0.01890 0.01451 164 3PZ 0.00353 -0.01870 0.00691 -0.00778 -0.00842 165 4XX -0.00016 -0.00002 0.00069 0.00030 0.00051 166 4YY 0.00000 0.00005 -0.00062 0.00002 -0.00080 167 4ZZ -0.00018 0.00085 0.00096 0.00049 0.00065 168 4XY 0.00032 -0.00024 0.00564 -0.00277 0.00410 169 4XZ 0.00011 -0.00052 0.00240 -0.00128 0.00226 170 4YZ 0.00055 -0.00046 0.00618 -0.00234 0.00475 171 21 H 1S -0.00262 0.00593 -0.02054 0.01059 -0.01596 172 2S -0.00401 0.00650 -0.03686 0.01931 -0.04082 173 22 C 1S -0.00147 0.00181 0.01369 -0.00687 0.00690 174 2S 0.00119 -0.01430 -0.02015 0.00739 -0.01365 175 2PX -0.00633 0.00726 -0.10800 0.04581 -0.07685 176 2PY -0.00003 0.00337 0.03207 -0.02360 0.01700 177 2PZ -0.01082 0.01519 -0.10705 0.03467 -0.08738 178 3S 0.01520 0.00285 -0.05576 0.05152 -0.00668 179 3PX 0.00393 -0.00876 -0.05404 0.02840 -0.06206 180 3PY -0.00195 0.00947 0.03172 0.01020 0.03240 181 3PZ -0.00017 0.01059 -0.07626 0.02511 -0.03964 182 4XX -0.00156 0.00291 -0.00341 0.00280 -0.00655 183 4YY 0.00014 -0.00121 0.00212 -0.00335 0.00171 184 4ZZ -0.00017 -0.00024 0.00024 0.00073 0.00275 185 4XY 0.00075 -0.00184 0.00244 0.00112 0.00236 186 4XZ -0.00159 0.00366 -0.00738 0.00301 -0.00460 187 4YZ 0.00090 -0.00219 0.00148 0.00141 0.00159 188 23 H 1S 0.00680 -0.01584 0.01706 0.00024 0.02380 189 2S 0.00743 -0.01335 0.04586 -0.01010 0.05284 6 7 8 9 10 6 3S 0.31803 7 3PX -0.03832 0.11477 8 3PY 0.01291 -0.02646 0.06075 9 3PZ -0.03450 0.05045 -0.00952 0.10188 10 4XX -0.00907 -0.00211 0.00270 -0.00364 0.00135 11 4YY 0.00397 -0.00050 -0.00646 -0.00112 -0.00047 12 4ZZ -0.00870 0.00204 0.00220 0.00397 0.00016 13 4XY 0.00148 0.00372 -0.00225 0.00024 -0.00013 14 4XZ -0.00416 0.00028 -0.00184 0.00075 -0.00008 15 4YZ 0.00280 0.00021 -0.00009 0.00411 -0.00041 16 2 H 1S 0.11352 -0.00302 -0.08677 -0.01223 -0.00838 17 2S 0.03021 0.00733 -0.07560 0.00631 -0.00615 18 3 C 1S -0.01034 0.00025 -0.01004 -0.01403 0.00248 19 2S 0.03864 -0.00332 0.02693 0.03783 -0.00538 20 2PX 0.01025 0.10267 -0.01653 0.09176 -0.00890 21 2PY -0.05249 0.00912 -0.00375 -0.06933 0.00235 22 2PZ -0.16318 0.06061 -0.06380 -0.04834 0.00596 23 3S -0.02937 -0.00060 0.01336 0.00586 -0.00138 24 3PX -0.01841 0.06815 -0.01908 0.04184 -0.00479 25 3PY -0.00735 -0.00812 0.00368 -0.04058 0.00224 26 3PZ -0.02740 0.03048 -0.01546 0.00375 -0.00013 27 4XX -0.00337 0.00278 -0.00138 0.00018 0.00028 28 4YY -0.00263 0.00162 -0.00408 -0.00087 -0.00018 29 4ZZ 0.00718 -0.00463 0.00327 -0.00351 0.00016 30 4XY -0.00320 -0.00401 0.00028 -0.00417 0.00023 31 4XZ -0.00087 -0.00450 -0.00020 -0.00251 0.00015 32 4YZ 0.01072 -0.00186 -0.00055 0.00324 -0.00055 33 4 C 1S 0.00717 -0.00302 0.00322 0.00560 0.00026 34 2S -0.01963 0.00420 -0.00944 -0.01569 -0.00046 35 2PX -0.02337 -0.02814 -0.01005 -0.03669 -0.00142 36 2PY 0.02827 -0.01660 -0.00440 0.02508 0.00176 37 2PZ 0.04654 -0.01666 0.00291 0.01452 -0.00015 38 3S -0.00586 0.01257 -0.02469 0.02133 -0.00229 39 3PX 0.00008 -0.02682 -0.00116 -0.01871 -0.00076 40 3PY 0.01312 -0.01739 0.00855 -0.00881 0.00196 41 3PZ 0.00603 -0.01416 -0.00183 -0.02250 0.00046 42 4XX 0.00077 -0.00137 0.00004 -0.00031 0.00012 43 4YY 0.00178 -0.00127 0.00120 -0.00035 -0.00011 44 4ZZ 0.00033 0.00175 0.00037 0.00244 0.00001 45 4XY -0.00039 -0.00546 0.00068 -0.00502 0.00034 46 4XZ -0.00106 0.00189 -0.00029 -0.00034 -0.00002 47 4YZ 0.00700 -0.00258 0.00331 0.00234 -0.00012 48 5 C 1S 0.02939 -0.00260 0.01154 -0.00264 -0.00042 49 2S -0.02952 0.00469 -0.00746 0.00939 -0.00018 50 2PX 0.02405 -0.08136 0.01625 -0.02857 0.00141 51 2PY 0.03317 -0.02644 -0.00953 -0.01993 0.00105 52 2PZ -0.01940 -0.04056 -0.01709 -0.05373 0.00171 53 3S -0.04429 0.01870 -0.00753 -0.00406 -0.00027 54 3PX 0.01873 -0.06717 0.01350 -0.03563 0.00180 55 3PY 0.00754 -0.01349 -0.01262 0.00607 0.00016 56 3PZ -0.00400 -0.03568 -0.00604 -0.03685 0.00125 57 4XX -0.00027 0.00180 -0.00016 0.00125 0.00003 58 4YY 0.00050 -0.00098 -0.00015 -0.00130 -0.00005 59 4ZZ 0.00045 -0.00094 -0.00038 -0.00036 0.00008 60 4XY 0.00013 0.00096 0.00051 -0.00083 0.00009 61 4XZ -0.00016 -0.00065 -0.00016 -0.00155 -0.00005 62 4YZ 0.00203 -0.00055 0.00099 0.00193 -0.00002 63 6 H 1S 0.00618 -0.00750 -0.00884 -0.00741 0.00003 64 2S 0.01623 -0.01710 -0.00179 -0.02120 0.00000 65 7 C 1S 0.00125 -0.00288 -0.00513 0.00424 -0.00301 66 2S 0.01335 0.01513 0.01522 -0.01546 0.00484 67 2PX -0.07880 -0.05758 -0.01088 0.05668 0.00689 68 2PY -0.02984 -0.04475 -0.00973 0.02604 -0.00490 69 2PZ 0.08439 0.04039 0.01904 -0.02850 0.00706 70 3S -0.01830 0.00016 0.02643 -0.02203 0.00736 71 3PX -0.01305 -0.03327 -0.00302 0.02350 0.00270 72 3PY 0.00187 -0.02701 -0.00012 0.00423 -0.00269 73 3PZ 0.01827 0.02579 0.00351 -0.00627 0.00352 74 4XX 0.00596 -0.00533 0.00288 -0.00520 0.00069 75 4YY -0.00174 0.00023 -0.00372 0.00149 -0.00037 76 4ZZ -0.00251 0.00431 -0.00064 0.00519 -0.00047 77 4XY 0.00432 0.00260 -0.00260 -0.00307 -0.00041 78 4XZ -0.00706 -0.00300 -0.00083 0.00034 0.00046 79 4YZ -0.00449 -0.00275 0.00152 0.00026 -0.00011 80 8 H 1S -0.04270 0.00428 -0.00252 0.01823 -0.00255 81 2S -0.04930 0.02139 -0.00953 0.04036 -0.00468 82 9 H 1S -0.00774 -0.02680 0.01402 0.00319 0.00908 83 2S 0.00112 -0.04477 0.01816 -0.00987 0.00752 84 10 C 1S 0.00067 0.00077 0.00307 -0.00549 0.00047 85 2S -0.00689 -0.00472 -0.00891 0.01077 -0.00101 86 2PX -0.01442 0.01782 -0.02386 -0.02874 0.00038 87 2PY 0.02604 0.01864 0.01200 -0.01720 0.00288 88 2PZ -0.01323 -0.00815 0.00983 0.00670 -0.00090 89 3S -0.01254 0.01983 -0.03098 0.03872 -0.00246 90 3PX -0.01099 0.01335 -0.01264 -0.01660 -0.00012 91 3PY 0.01854 0.00366 0.01606 -0.01299 0.00216 92 3PZ -0.00909 -0.00399 0.00082 0.00640 -0.00046 93 4XX -0.00104 0.00344 -0.00004 0.00097 -0.00006 94 4YY 0.00051 -0.00164 0.00048 -0.00048 0.00012 95 4ZZ 0.00065 -0.00145 -0.00039 -0.00163 0.00012 96 4XY 0.00102 0.00231 0.00007 -0.00235 -0.00016 97 4XZ 0.00037 0.00103 -0.00076 -0.00093 0.00002 98 4YZ -0.00232 -0.00202 -0.00063 0.00069 -0.00025 99 11 H 1S 0.01524 0.00229 -0.00399 -0.00944 0.00158 100 2S 0.01539 -0.00672 -0.00029 -0.02040 0.00254 101 12 H 1S -0.00847 0.02237 -0.01111 -0.01170 -0.00044 102 2S -0.00445 0.02871 -0.00359 -0.01173 -0.00081 103 13 H 1S -0.05142 -0.00239 -0.00749 -0.02122 0.00322 104 2S -0.05497 -0.00048 -0.00840 -0.03910 0.00475 105 14 H 1S 0.03848 -0.00272 0.00554 0.02945 -0.00002 106 2S 0.04646 -0.00107 0.01423 0.04530 -0.00089 107 15 C 1S -0.00419 0.00010 -0.00054 0.00092 0.00019 108 2S 0.00366 0.00106 -0.00172 -0.00439 -0.00027 109 2PX 0.01185 0.00104 -0.00002 -0.01207 -0.00070 110 2PY -0.00688 0.00035 0.00552 0.00635 0.00041 111 2PZ 0.00596 0.00528 0.00625 0.00581 -0.00039 112 3S 0.00440 -0.00166 -0.00135 -0.00771 -0.00040 113 3PX -0.00240 0.00022 -0.00343 -0.00318 0.00035 114 3PY 0.00405 0.00578 0.00180 0.00555 -0.00022 115 3PZ -0.01251 0.01009 -0.00615 0.01235 -0.00006 116 4XX -0.00389 0.00120 -0.00208 0.00178 0.00025 117 4YY -0.00108 -0.00037 -0.00031 0.00056 -0.00005 118 4ZZ 0.00517 -0.00101 0.00271 -0.00227 -0.00018 119 4XY 0.00118 -0.00217 0.00108 -0.00121 -0.00006 120 4XZ -0.00128 -0.00026 -0.00014 0.00085 0.00007 121 4YZ 0.00448 -0.00182 0.00117 -0.00203 -0.00014 122 16 H 1S -0.01722 0.00328 -0.00796 0.01005 0.00089 123 2S -0.02998 0.00809 -0.01452 0.01802 0.00148 124 17 H 1S 0.01934 -0.00151 0.01079 -0.00686 -0.00065 125 2S 0.03529 -0.01103 0.02152 -0.01680 -0.00053 126 18 O 1S -0.00107 -0.00057 -0.00514 -0.00591 -0.00014 127 2S 0.00912 0.00307 0.01311 0.01141 0.00042 128 2PX -0.07272 0.05132 -0.03430 0.04480 0.00490 129 2PY 0.03660 0.01298 -0.00796 -0.02236 -0.00060 130 2PZ -0.12248 0.04056 -0.05984 0.05634 0.00346 131 3S -0.01443 0.01289 0.01032 0.02356 0.00010 132 3PX -0.06265 0.04290 -0.02960 0.03648 0.00300 133 3PY 0.02154 0.01034 -0.00639 -0.01456 -0.00033 134 3PZ -0.08935 0.03619 -0.04466 0.04903 0.00237 135 4XX -0.00039 -0.00204 0.00030 -0.00148 0.00029 136 4YY 0.00297 0.00123 -0.00072 -0.00117 -0.00013 137 4ZZ 0.00103 0.00104 0.00026 0.00072 -0.00015 138 4XY -0.00253 0.00224 -0.00114 0.00149 0.00021 139 4XZ -0.00002 -0.00175 -0.00020 -0.00079 0.00005 140 4YZ -0.00450 0.00101 -0.00181 0.00153 0.00018 141 19 O 1S 0.00667 0.00086 0.00316 0.00068 -0.00009 142 2S -0.01636 -0.00403 -0.00709 -0.00509 0.00031 143 2PX -0.01206 -0.01228 -0.01431 -0.00720 0.00067 144 2PY 0.01212 0.00640 -0.00171 0.00693 -0.00026 145 2PZ -0.00819 -0.00383 -0.01313 0.01265 -0.00002 146 3S -0.01708 -0.00194 -0.00793 0.00883 -0.00036 147 3PX -0.00385 -0.01133 -0.00919 -0.00293 0.00025 148 3PY 0.00926 0.00302 -0.00092 0.00237 -0.00006 149 3PZ -0.00687 -0.00574 -0.01150 0.00749 0.00007 150 4XX -0.00102 0.00048 -0.00015 -0.00004 0.00006 151 4YY -0.00025 -0.00062 0.00008 -0.00132 0.00002 152 4ZZ 0.00128 -0.00159 0.00068 -0.00120 0.00004 153 4XY 0.00057 -0.00002 0.00045 -0.00031 0.00001 154 4XZ 0.00010 0.00076 0.00008 0.00043 0.00000 155 4YZ 0.00013 0.00066 0.00020 0.00039 -0.00005 156 20 C 1S 0.00098 -0.00330 0.00030 -0.00404 0.00028 157 2S -0.00737 0.00826 -0.00324 0.00923 -0.00063 158 2PX 0.00710 0.01415 0.01321 0.00077 -0.00025 159 2PY 0.00902 -0.01744 -0.00082 -0.02614 0.00114 160 2PZ -0.00982 0.02767 0.00950 0.00062 0.00002 161 3S -0.02212 0.00936 -0.00883 0.00555 -0.00036 162 3PX 0.00104 0.01309 0.00605 0.00968 -0.00088 163 3PY 0.00962 0.00729 0.00353 -0.00051 -0.00054 164 3PZ -0.00938 0.01642 0.00525 -0.00741 0.00062 165 4XX 0.00027 0.00107 0.00072 -0.00015 -0.00006 166 4YY 0.00112 -0.00042 0.00022 -0.00028 0.00004 167 4ZZ -0.00089 0.00009 -0.00101 0.00051 0.00004 168 4XY -0.00044 0.00363 -0.00123 0.00344 -0.00017 169 4XZ 0.00075 0.00255 0.00087 0.00210 -0.00011 170 4YZ -0.00281 0.00450 -0.00179 0.00382 -0.00022 171 21 H 1S 0.01055 -0.02225 -0.00118 -0.01498 0.00075 172 2S 0.01274 -0.03698 0.00149 -0.03037 0.00213 173 22 C 1S 0.00715 -0.00111 -0.00262 0.00670 -0.00119 174 2S -0.00409 -0.00115 0.00633 -0.01099 0.00221 175 2PX 0.00964 -0.06681 0.02039 -0.06165 0.00280 176 2PY 0.00181 0.01519 -0.00172 0.02892 -0.00257 177 2PZ 0.05194 -0.07054 0.03142 -0.06444 0.00456 178 3S 0.02034 -0.02120 0.02150 -0.02106 0.00229 179 3PX -0.00296 -0.03633 0.01167 -0.04388 0.00299 180 3PY 0.00295 0.02221 -0.00018 0.02391 -0.00194 181 3PZ 0.03070 -0.04590 0.01936 -0.03735 0.00215 182 4XX 0.00839 -0.00321 0.00324 -0.00528 -0.00011 183 4YY -0.00304 0.00146 -0.00141 0.00200 -0.00011 184 4ZZ -0.00393 0.00022 -0.00186 0.00185 0.00018 185 4XY -0.00020 0.00169 0.00191 0.00187 0.00002 186 4XZ 0.00520 -0.00548 0.00237 -0.00373 -0.00011 187 4YZ -0.00187 0.00266 0.00051 -0.00001 -0.00004 188 23 H 1S -0.03267 0.02261 -0.01165 0.00881 0.00020 189 2S -0.03947 0.04221 -0.01810 0.03070 -0.00136 11 12 13 14 15 11 4YY 0.00180 12 4ZZ -0.00075 0.00133 13 4XY 0.00021 -0.00018 0.00048 14 4XZ 0.00035 0.00008 0.00000 0.00093 15 4YZ 0.00018 0.00003 -0.00023 0.00006 0.00070 16 2 H 1S 0.01634 -0.00970 0.00294 0.00195 0.00194 17 2S 0.01547 -0.00749 0.00221 0.00326 0.00200 18 3 C 1S 0.00155 -0.00421 0.00156 0.00213 -0.00421 19 2S -0.00327 0.00722 -0.00308 -0.00392 0.00840 20 2PX -0.00029 0.00639 0.00407 0.01036 0.00519 21 2PY 0.01206 -0.00851 -0.00039 0.00293 0.00338 22 2PZ 0.00178 0.00442 0.00526 0.00377 -0.00905 23 3S -0.00533 0.00810 -0.00239 -0.00251 0.00507 24 3PX -0.00010 0.00510 0.00298 0.00778 0.00133 25 3PY 0.00298 -0.00382 0.00025 0.00015 -0.00006 26 3PZ 0.00080 0.00263 0.00203 0.00296 -0.00156 27 4XX -0.00007 -0.00011 0.00022 0.00008 -0.00039 28 4YY 0.00092 -0.00041 0.00008 0.00025 0.00012 29 4ZZ -0.00064 0.00009 -0.00007 -0.00026 -0.00036 30 4XY -0.00014 0.00024 0.00000 0.00021 -0.00020 31 4XZ 0.00047 -0.00039 -0.00021 0.00031 0.00003 32 4YZ 0.00035 -0.00029 0.00002 0.00030 0.00041 33 4 C 1S -0.00184 0.00090 0.00023 -0.00041 -0.00132 34 2S 0.00422 -0.00201 -0.00059 0.00073 0.00238 35 2PX 0.00003 0.00383 0.00218 0.00834 0.00040 36 2PY -0.00965 0.00314 0.00170 -0.00070 -0.00741 37 2PZ -0.00141 0.00244 0.00157 0.00444 -0.00053 38 3S 0.00631 -0.00209 -0.00061 0.00269 0.00461 39 3PX -0.00054 0.00303 0.00109 0.00654 0.00034 40 3PY -0.00491 0.00129 0.00023 -0.00044 -0.00278 41 3PZ 0.00000 0.00089 0.00110 0.00323 -0.00180 42 4XX -0.00018 0.00000 0.00007 -0.00005 -0.00020 43 4YY -0.00005 0.00017 -0.00010 -0.00011 0.00035 44 4ZZ -0.00023 0.00009 0.00001 0.00004 -0.00029 45 4XY 0.00002 -0.00028 -0.00017 -0.00040 -0.00014 46 4XZ 0.00011 0.00002 -0.00005 0.00006 0.00005 47 4YZ -0.00015 -0.00014 -0.00020 -0.00012 0.00026 48 5 C 1S -0.00082 -0.00045 0.00010 -0.00001 0.00036 49 2S 0.00050 -0.00023 -0.00026 -0.00058 -0.00054 50 2PX -0.00117 -0.00097 -0.00047 -0.00119 0.00108 51 2PY -0.00130 0.00050 0.00065 0.00017 0.00065 52 2PZ -0.00176 -0.00029 0.00105 -0.00081 -0.00213 53 3S 0.00050 0.00045 -0.00013 -0.00015 -0.00203 54 3PX -0.00098 -0.00094 -0.00097 -0.00065 0.00055 55 3PY 0.00015 0.00038 0.00051 0.00016 0.00099 56 3PZ -0.00130 -0.00037 0.00083 -0.00155 -0.00193 57 4XX -0.00005 0.00008 -0.00009 -0.00005 0.00002 58 4YY 0.00034 -0.00016 0.00010 0.00002 0.00012 59 4ZZ -0.00016 0.00013 0.00001 0.00023 -0.00008 60 4XY -0.00010 -0.00001 -0.00021 -0.00008 0.00006 61 4XZ 0.00002 0.00023 0.00008 0.00048 -0.00003 62 4YZ -0.00012 0.00008 0.00006 0.00003 -0.00021 63 6 H 1S 0.00078 -0.00025 0.00060 0.00019 0.00046 64 2S 0.00151 -0.00121 0.00074 0.00014 0.00050 65 7 C 1S 0.00152 -0.00045 -0.00269 0.00424 0.00254 66 2S -0.00335 -0.00022 0.00520 -0.00790 -0.00490 67 2PX 0.00295 -0.00145 -0.00478 0.00515 0.00639 68 2PY 0.00942 -0.00199 0.00388 0.00539 -0.00199 69 2PZ -0.00236 -0.01052 0.00544 -0.00062 -0.00306 70 3S -0.00710 0.00066 0.00479 -0.01018 -0.00601 71 3PX 0.00232 -0.00185 -0.00237 0.00209 0.00363 72 3PY 0.00354 -0.00038 0.00166 0.00317 -0.00065 73 3PZ -0.00166 -0.00397 0.00262 0.00003 -0.00135 74 4XX -0.00031 -0.00048 -0.00024 0.00000 -0.00003 75 4YY 0.00085 -0.00031 0.00021 0.00028 -0.00005 76 4ZZ -0.00037 0.00078 -0.00019 -0.00015 0.00036 77 4XY 0.00026 -0.00010 0.00020 -0.00005 -0.00015 78 4XZ 0.00015 0.00002 -0.00020 0.00022 0.00004 79 4YZ -0.00014 0.00047 -0.00025 -0.00008 0.00003 80 8 H 1S -0.00269 0.00791 -0.00211 -0.00375 0.00097 81 2S -0.00208 0.00849 -0.00253 -0.00082 0.00283 82 9 H 1S -0.00247 -0.00320 -0.00111 -0.00094 0.00127 83 2S -0.00184 -0.00276 -0.00255 0.00191 0.00142 84 10 C 1S -0.00143 0.00053 -0.00093 0.00006 0.00064 85 2S 0.00324 -0.00125 0.00173 -0.00013 -0.00122 86 2PX -0.00081 0.00175 -0.00065 0.00150 0.00066 87 2PY -0.00805 0.00211 -0.00626 -0.00190 0.00405 88 2PZ 0.00076 -0.00044 0.00062 -0.00117 -0.00038 89 3S 0.00585 -0.00262 0.00247 -0.00095 -0.00080 90 3PX 0.00013 0.00058 -0.00023 0.00058 0.00034 91 3PY -0.00551 0.00111 -0.00285 -0.00257 0.00138 92 3PZ 0.00038 0.00007 0.00043 -0.00070 0.00007 93 4XX -0.00011 0.00016 -0.00021 0.00011 0.00009 94 4YY 0.00008 -0.00010 0.00028 -0.00025 -0.00020 95 4ZZ -0.00024 0.00004 -0.00016 0.00000 0.00013 96 4XY -0.00017 0.00014 0.00009 -0.00011 -0.00019 97 4XZ -0.00004 0.00008 -0.00002 0.00009 0.00000 98 4YZ 0.00010 0.00028 -0.00011 -0.00003 0.00008 99 11 H 1S -0.00149 -0.00042 -0.00087 0.00004 0.00047 100 2S -0.00246 -0.00047 -0.00078 0.00028 0.00048 101 12 H 1S -0.00103 0.00158 -0.00091 0.00023 0.00039 102 2S -0.00204 0.00284 -0.00120 0.00120 0.00008 103 13 H 1S -0.00541 0.00600 0.00051 -0.00386 -0.00431 104 2S -0.00514 0.00362 0.00147 -0.00294 -0.00652 105 14 H 1S -0.00252 0.00058 0.00017 0.00004 -0.00108 106 2S -0.00366 0.00156 -0.00008 -0.00011 -0.00044 107 15 C 1S 0.00011 -0.00013 0.00001 -0.00031 -0.00002 108 2S -0.00014 0.00063 0.00016 0.00102 0.00002 109 2PX 0.00013 0.00055 0.00015 0.00053 -0.00008 110 2PY -0.00016 -0.00011 0.00030 -0.00031 0.00010 111 2PZ 0.00021 0.00007 0.00034 0.00018 0.00021 112 3S 0.00008 0.00088 0.00014 0.00215 0.00004 113 3PX 0.00019 -0.00033 0.00001 -0.00071 -0.00001 114 3PY 0.00015 -0.00015 0.00014 -0.00032 0.00012 115 3PZ 0.00018 0.00030 0.00058 0.00027 0.00048 116 4XX -0.00003 -0.00006 0.00003 -0.00014 0.00005 117 4YY 0.00003 0.00001 -0.00004 -0.00002 0.00000 118 4ZZ -0.00001 0.00000 -0.00003 0.00007 -0.00003 119 4XY 0.00002 -0.00004 0.00001 -0.00008 0.00002 120 4XZ -0.00001 -0.00002 -0.00003 -0.00004 0.00001 121 4YZ 0.00005 -0.00007 -0.00003 -0.00014 0.00000 122 16 H 1S -0.00014 -0.00027 0.00012 -0.00054 0.00019 123 2S 0.00005 -0.00087 0.00028 -0.00200 0.00042 124 17 H 1S -0.00001 0.00019 0.00000 0.00050 -0.00011 125 2S -0.00024 -0.00051 -0.00061 -0.00062 -0.00069 126 18 O 1S 0.00030 0.00013 -0.00009 0.00014 -0.00009 127 2S -0.00063 -0.00025 0.00031 -0.00020 0.00021 128 2PX -0.00105 0.00019 0.00141 0.00081 0.00046 129 2PY 0.00025 0.00007 -0.00008 0.00002 -0.00036 130 2PZ 0.00006 0.00117 0.00060 0.00137 0.00047 131 3S -0.00065 0.00050 0.00094 -0.00106 -0.00041 132 3PX -0.00057 0.00050 0.00124 0.00013 0.00028 133 3PY 0.00010 0.00027 0.00015 0.00035 -0.00038 134 3PZ 0.00022 0.00048 0.00066 0.00035 0.00077 135 4XX -0.00011 -0.00001 -0.00009 0.00026 -0.00004 136 4YY 0.00008 -0.00001 0.00002 0.00006 0.00002 137 4ZZ 0.00000 -0.00001 0.00003 -0.00009 0.00010 138 4XY -0.00003 -0.00002 0.00002 -0.00002 -0.00003 139 4XZ 0.00005 -0.00008 -0.00007 -0.00009 -0.00001 140 4YZ -0.00005 0.00011 0.00001 0.00018 0.00001 141 19 O 1S -0.00007 -0.00017 -0.00011 -0.00009 -0.00002 142 2S 0.00009 0.00040 0.00025 0.00036 -0.00004 143 2PX 0.00003 -0.00016 0.00121 -0.00187 0.00076 144 2PY 0.00072 -0.00072 -0.00066 -0.00078 -0.00013 145 2PZ 0.00107 -0.00087 0.00055 -0.00320 0.00079 146 3S -0.00018 0.00073 0.00031 0.00038 0.00033 147 3PX 0.00004 -0.00040 0.00090 -0.00189 0.00074 148 3PY 0.00073 -0.00085 -0.00058 -0.00088 -0.00014 149 3PZ 0.00081 -0.00100 0.00051 -0.00313 0.00068 150 4XX 0.00000 0.00007 -0.00002 0.00015 -0.00002 151 4YY -0.00001 0.00004 0.00003 0.00009 -0.00002 152 4ZZ 0.00001 -0.00011 -0.00003 -0.00015 0.00001 153 4XY -0.00003 0.00002 -0.00002 0.00009 -0.00003 154 4XZ 0.00001 -0.00001 -0.00003 -0.00002 0.00000 155 4YZ 0.00000 -0.00002 -0.00001 0.00000 -0.00001 156 20 C 1S -0.00028 -0.00012 0.00035 -0.00057 0.00037 157 2S 0.00069 0.00049 -0.00033 0.00099 -0.00050 158 2PX -0.00033 0.00271 -0.00141 0.00596 -0.00158 159 2PY -0.00144 0.00129 0.00105 0.00141 0.00048 160 2PZ -0.00043 0.00302 -0.00092 0.00631 -0.00136 161 3S 0.00237 0.00044 -0.00033 0.00273 -0.00138 162 3PX -0.00035 0.00259 -0.00053 0.00453 -0.00046 163 3PY -0.00129 0.00181 0.00017 0.00163 0.00028 164 3PZ -0.00039 0.00207 -0.00059 0.00439 -0.00126 165 4XX -0.00006 0.00011 0.00006 0.00016 -0.00001 166 4YY 0.00000 -0.00004 -0.00004 0.00005 -0.00004 167 4ZZ 0.00000 -0.00007 0.00007 -0.00027 0.00010 168 4XY 0.00013 -0.00007 0.00010 -0.00028 0.00013 169 4XZ 0.00006 -0.00004 -0.00009 -0.00002 -0.00001 170 4YZ 0.00008 0.00005 0.00013 -0.00017 0.00013 171 21 H 1S -0.00032 -0.00040 0.00020 -0.00072 0.00014 172 2S -0.00059 -0.00141 -0.00002 -0.00160 -0.00009 173 22 C 1S 0.00031 -0.00079 0.00025 -0.00155 0.00052 174 2S -0.00170 0.00089 -0.00108 0.00396 -0.00126 175 2PX -0.00228 0.00196 -0.00260 0.00702 -0.00285 176 2PY 0.00277 -0.00190 -0.00084 -0.00398 -0.00032 177 2PZ -0.00087 -0.00148 -0.00275 0.00337 -0.00283 178 3S -0.00371 0.00150 -0.00194 0.00523 -0.00089 179 3PX -0.00215 0.00160 -0.00122 0.00477 -0.00263 180 3PY -0.00008 0.00042 -0.00012 -0.00252 0.00075 181 3PZ -0.00093 -0.00009 -0.00190 0.00339 -0.00109 182 4XX -0.00002 -0.00015 0.00005 -0.00026 -0.00014 183 4YY 0.00018 0.00004 0.00003 0.00012 0.00001 184 4ZZ -0.00005 0.00002 0.00000 -0.00011 0.00014 185 4XY -0.00010 0.00014 -0.00002 0.00016 -0.00001 186 4XZ 0.00004 -0.00022 -0.00016 -0.00023 -0.00006 187 4YZ -0.00019 0.00036 -0.00002 0.00047 -0.00006 188 23 H 1S -0.00172 0.00265 0.00062 0.00336 0.00055 189 2S -0.00082 0.00290 0.00087 0.00165 0.00155 16 17 18 19 20 16 2 H 1S 0.21686 17 2S 0.17350 0.16206 18 3 C 1S 0.01176 0.01270 2.05295 19 2S -0.02412 -0.02430 -0.06159 0.32502 20 2PX -0.00317 0.00518 -0.00049 0.00181 0.36341 21 2PY 0.03566 0.07154 0.00058 0.00024 -0.00151 22 2PZ 0.02587 0.04318 -0.00130 -0.00659 -0.02985 23 3S -0.05311 -0.04920 -0.16161 0.24438 -0.00222 24 3PX 0.00107 0.00731 0.00324 -0.00817 0.22334 25 3PY 0.00118 0.00799 0.00170 -0.01286 -0.02257 26 3PZ 0.01395 0.01956 -0.00709 0.02650 0.04741 27 4XX -0.00060 -0.00026 -0.01249 -0.01251 0.00082 28 4YY 0.00793 0.00859 -0.01692 -0.00306 0.00074 29 4ZZ -0.00349 -0.00615 -0.01742 -0.00226 -0.00578 30 4XY -0.00137 -0.00141 -0.00128 0.00234 -0.00054 31 4XZ 0.00270 0.00334 0.00374 -0.00797 -0.00169 32 4YZ 0.00524 0.00307 0.00184 -0.00294 0.00999 33 4 C 1S -0.00846 -0.01192 0.01692 -0.03233 -0.00401 34 2S 0.01861 0.02565 -0.03234 0.05432 0.00268 35 2PX 0.00226 -0.00239 -0.00400 0.00266 0.17639 36 2PY -0.03517 -0.06906 0.07797 -0.15976 -0.00351 37 2PZ -0.00160 -0.01113 -0.00210 0.00885 0.08040 38 3S 0.05301 0.05812 -0.00529 0.03378 0.05242 39 3PX -0.00004 -0.00484 -0.00217 0.00460 0.12757 40 3PY -0.03213 -0.04573 0.01333 -0.04229 -0.00837 41 3PZ 0.00199 -0.00260 0.00198 -0.01028 0.03833 42 4XX -0.00044 -0.00116 0.00236 -0.00503 -0.00159 43 4YY -0.00130 -0.00118 -0.00668 0.01180 -0.00004 44 4ZZ -0.00064 -0.00078 0.00304 -0.00672 0.00028 45 4XY 0.00023 -0.00037 -0.00007 0.00011 -0.01359 46 4XZ 0.00039 0.00097 -0.00048 0.00127 0.00059 47 4YZ -0.00182 -0.00228 0.00017 0.00045 0.00002 48 5 C 1S -0.00246 -0.00333 -0.00342 0.00815 0.00516 49 2S 0.00741 0.01314 0.00802 -0.01988 -0.01445 50 2PX -0.00511 -0.01574 -0.00172 0.00479 -0.02584 51 2PY -0.00904 -0.02516 -0.01132 0.02669 0.00556 52 2PZ -0.00794 -0.02844 0.00913 -0.02980 -0.02078 53 3S 0.00617 0.01622 0.00717 -0.01961 -0.02331 54 3PX -0.00751 -0.01714 -0.00302 0.00421 -0.02815 55 3PY 0.00885 0.00179 -0.00322 0.00944 0.01001 56 3PZ -0.00742 -0.02123 0.00560 -0.01569 -0.03675 57 4XX 0.00003 0.00000 0.00026 -0.00046 -0.00143 58 4YY 0.00078 0.00151 -0.00184 0.00422 0.00004 59 4ZZ -0.00025 -0.00121 0.00090 -0.00201 0.00383 60 4XY -0.00060 -0.00074 -0.00023 0.00059 -0.00219 61 4XZ 0.00018 0.00014 -0.00041 0.00073 0.00834 62 4YZ -0.00046 -0.00050 0.00132 -0.00237 -0.00040 63 6 H 1S 0.00169 -0.00081 -0.00846 0.01861 0.00227 64 2S -0.00081 -0.00314 -0.01192 0.02565 -0.00235 65 7 C 1S 0.01151 0.01434 -0.00305 0.00575 0.00984 66 2S -0.02257 -0.02535 0.00636 -0.01554 -0.02420 67 2PX 0.02741 0.05564 -0.00777 0.02085 -0.00551 68 2PY 0.03143 0.05921 -0.00155 0.00402 0.00749 69 2PZ -0.01829 -0.03453 0.01196 -0.03063 -0.02621 70 3S -0.06953 -0.06724 0.00750 -0.01400 -0.07519 71 3PX 0.02406 0.03287 -0.00543 0.01340 -0.00470 72 3PY 0.00881 0.01660 -0.00353 0.00823 0.02125 73 3PZ -0.01574 -0.01997 0.00712 -0.01494 -0.00467 74 4XX -0.00125 -0.00309 0.00035 -0.00105 -0.00701 75 4YY 0.00663 0.00729 0.00060 -0.00149 -0.00106 76 4ZZ -0.00218 -0.00200 -0.00191 0.00375 0.00888 77 4XY 0.00399 0.00168 0.00038 -0.00100 0.00092 78 4XZ 0.00081 0.00266 0.00061 -0.00129 -0.00322 79 4YZ -0.00280 -0.00136 -0.00035 0.00111 -0.00105 80 8 H 1S -0.01340 -0.00888 -0.00783 0.01867 0.02625 81 2S -0.01172 -0.00381 -0.01119 0.02695 0.07036 82 9 H 1S -0.00886 -0.00449 0.00181 -0.00305 -0.03515 83 2S -0.00642 -0.00408 0.00193 -0.00332 -0.02806 84 10 C 1S -0.00751 -0.00960 -0.00255 0.00488 0.00700 85 2S 0.01490 0.01944 0.00450 -0.00822 -0.01811 86 2PX -0.00383 -0.01757 -0.00594 0.00885 0.02339 87 2PY -0.03613 -0.05991 -0.00383 0.00886 -0.00961 88 2PZ 0.00231 0.01230 0.00447 -0.00850 -0.02134 89 3S 0.04961 0.05420 0.01239 -0.02381 -0.03196 90 3PX -0.00016 -0.00510 -0.00426 0.00667 0.00828 91 3PY -0.03677 -0.04908 -0.00323 0.00794 -0.02328 92 3PZ 0.00310 0.00669 0.00227 -0.00422 -0.00674 93 4XX -0.00025 0.00000 0.00011 -0.00014 0.00125 94 4YY -0.00015 0.00024 -0.00015 0.00032 -0.00210 95 4ZZ -0.00080 -0.00220 -0.00016 0.00008 0.00035 96 4XY -0.00173 -0.00267 0.00017 -0.00068 0.00066 97 4XZ -0.00023 -0.00082 -0.00032 0.00060 0.00105 98 4YZ 0.00101 0.00140 -0.00015 0.00067 0.00010 99 11 H 1S -0.00677 -0.01827 -0.00060 0.00042 -0.00060 100 2S -0.01311 -0.02668 -0.00114 0.00020 0.00568 101 12 H 1S -0.00591 -0.01372 -0.00102 0.00114 0.00866 102 2S -0.01303 -0.01917 -0.00141 0.00203 0.03326 103 13 H 1S -0.02239 -0.02783 -0.06072 0.11399 -0.11463 104 2S -0.02605 -0.03238 -0.01370 0.02633 -0.10649 105 14 H 1S -0.00981 -0.01989 0.01244 -0.02532 0.00577 106 2S -0.01846 -0.02673 0.01478 -0.02492 0.02260 107 15 C 1S -0.00015 0.00090 -0.00072 0.00109 -0.00528 108 2S -0.00015 -0.00369 0.00082 -0.00268 0.01526 109 2PX 0.00140 -0.00457 0.00078 -0.00178 0.00746 110 2PY -0.00182 0.00569 0.00006 -0.00006 0.00211 111 2PZ 0.00151 0.00600 0.00244 -0.00480 0.01833 112 3S 0.00087 -0.00302 0.00366 -0.00334 0.02865 113 3PX 0.00032 -0.00193 0.00268 -0.00128 -0.01957 114 3PY 0.00126 0.00296 0.00043 -0.00053 0.00582 115 3PZ 0.00043 0.00366 0.00078 -0.00293 0.02265 116 4XX -0.00039 -0.00030 -0.00053 0.00014 -0.00228 117 4YY 0.00007 0.00037 -0.00012 0.00013 -0.00077 118 4ZZ 0.00020 -0.00002 0.00020 0.00017 0.00155 119 4XY 0.00008 0.00004 0.00003 0.00031 -0.00151 120 4XZ -0.00024 0.00013 -0.00029 0.00019 -0.00150 121 4YZ 0.00044 -0.00071 0.00003 0.00053 -0.00179 122 16 H 1S -0.00156 0.00010 -0.00099 0.00045 -0.00893 123 2S -0.00164 0.00145 -0.00074 0.00025 -0.03014 124 17 H 1S 0.00088 0.00089 0.00160 -0.00230 0.01193 125 2S -0.00006 -0.00075 0.00222 -0.00036 -0.02025 126 18 O 1S 0.00148 -0.00443 -0.00040 0.00200 -0.00489 127 2S -0.00291 0.00952 0.00128 -0.00313 0.01314 128 2PX -0.00808 0.00299 0.00145 -0.01408 0.02668 129 2PY 0.00419 -0.01902 0.00063 0.00136 0.00380 130 2PZ -0.00407 0.00747 -0.00076 -0.01553 0.01282 131 3S -0.00643 0.01512 -0.00103 -0.01031 0.02307 132 3PX -0.00603 0.00295 0.00039 -0.01019 0.01761 133 3PY 0.00281 -0.01218 0.00000 -0.00125 0.01021 134 3PZ -0.00082 0.00935 -0.00081 -0.00899 0.00595 135 4XX -0.00067 -0.00086 0.00012 -0.00036 -0.00019 136 4YY 0.00099 -0.00059 -0.00014 0.00039 0.00186 137 4ZZ 0.00020 0.00019 -0.00027 0.00128 -0.00068 138 4XY -0.00043 -0.00007 0.00006 -0.00070 0.00058 139 4XZ 0.00029 -0.00010 -0.00015 0.00023 -0.00269 140 4YZ -0.00070 -0.00024 0.00001 -0.00071 0.00168 141 19 O 1S 0.00048 0.00100 0.00034 -0.00021 -0.00091 142 2S -0.00140 -0.00282 0.00025 -0.00066 0.00068 143 2PX -0.00154 -0.01117 -0.00113 0.00233 -0.02202 144 2PY 0.00489 0.00106 -0.00055 0.00150 -0.00692 145 2PZ 0.00587 0.00047 -0.00240 0.00417 -0.03233 146 3S -0.00321 -0.00368 -0.00485 0.00595 0.01291 147 3PX -0.00077 -0.00837 -0.00171 0.00402 -0.02125 148 3PY 0.00496 0.00214 0.00120 -0.00028 -0.01452 149 3PZ 0.00480 -0.00030 -0.00279 0.00377 -0.03617 150 4XX -0.00019 0.00000 0.00056 -0.00029 0.00166 151 4YY -0.00005 -0.00007 0.00027 -0.00029 0.00077 152 4ZZ 0.00001 -0.00017 0.00046 -0.00017 -0.00328 153 4XY -0.00016 -0.00006 0.00007 -0.00010 0.00054 154 4XZ 0.00006 0.00017 0.00002 0.00004 -0.00066 155 4YZ 0.00012 0.00046 0.00015 0.00002 0.00029 156 20 C 1S -0.00219 -0.00387 -0.00108 0.00300 -0.01071 157 2S 0.00385 0.00690 0.00161 -0.00286 0.02643 158 2PX -0.00336 0.00210 0.00376 -0.00774 0.07711 159 2PY -0.01102 -0.02258 -0.00055 0.00089 0.00725 160 2PZ -0.00449 0.00460 0.00435 -0.00756 0.08493 161 3S 0.02333 0.03277 0.00590 -0.02381 0.03582 162 3PX -0.00205 0.00231 0.00210 -0.00063 0.07323 163 3PY -0.01140 -0.01531 -0.00130 0.00890 0.03410 164 3PZ -0.00384 0.00130 0.00272 -0.00976 0.05451 165 4XX -0.00033 0.00011 0.00004 0.00004 0.00225 166 4YY 0.00016 -0.00005 -0.00011 0.00013 0.00038 167 4ZZ -0.00012 -0.00055 -0.00034 0.00064 -0.00370 168 4XY 0.00120 0.00164 -0.00023 0.00065 -0.00021 169 4XZ 0.00046 0.00139 0.00011 0.00006 -0.00009 170 4YZ 0.00071 0.00148 -0.00014 0.00084 0.00035 171 21 H 1S -0.00262 -0.01115 -0.00059 -0.00037 -0.01573 172 2S -0.00566 -0.01705 -0.00095 -0.00234 -0.04507 173 22 C 1S 0.00461 0.00460 -0.00166 0.00116 -0.00417 174 2S -0.00900 -0.00763 0.00180 -0.00602 0.01243 175 2PX -0.01796 -0.02735 0.00484 -0.01381 0.01315 176 2PY 0.01646 0.02413 -0.00044 0.00088 -0.00841 177 2PZ -0.00627 -0.01809 0.00667 -0.02032 -0.00036 178 3S -0.02904 -0.03501 0.00494 0.00654 0.02670 179 3PX -0.01765 -0.02260 0.00487 -0.01780 0.01832 180 3PY -0.00559 -0.00385 -0.00262 0.01394 0.00433 181 3PZ -0.00599 -0.01396 0.00710 -0.00705 0.01506 182 4XX -0.00001 -0.00159 0.00003 -0.00027 -0.00262 183 4YY 0.00151 0.00242 -0.00020 -0.00036 0.00225 184 4ZZ -0.00082 -0.00073 -0.00108 0.00087 -0.00294 185 4XY -0.00164 -0.00011 0.00006 0.00018 0.00513 186 4XZ 0.00037 -0.00076 -0.00025 0.00052 -0.00627 187 4YZ -0.00202 -0.00161 -0.00004 0.00038 0.00560 188 23 H 1S -0.01031 -0.00800 -0.00134 0.00451 0.02323 189 2S -0.00560 0.00026 -0.00290 0.01156 0.03418 21 22 23 24 25 21 2PY 0.41333 22 2PZ -0.00094 0.39764 23 3S 0.01208 0.04596 0.24265 24 3PX -0.00821 0.04470 0.00220 0.15168 25 3PY 0.13591 0.00027 0.00678 -0.01692 0.05598 26 3PZ -0.01025 0.12394 0.02020 0.04901 -0.01028 27 4XX -0.00324 0.00346 -0.00820 0.00108 -0.00054 28 4YY 0.01254 0.00404 -0.00263 0.00106 0.00293 29 4ZZ -0.01285 -0.00212 -0.00056 -0.00318 -0.00274 30 4XY -0.00144 0.00882 0.00482 0.00137 0.00037 31 4XZ 0.00794 -0.00536 -0.00661 -0.00143 0.00264 32 4YZ 0.00056 -0.01344 -0.00580 0.00391 -0.00027 33 4 C 1S -0.07797 -0.00213 -0.00529 -0.00217 -0.01334 34 2S 0.15976 0.00892 0.03379 0.00460 0.04230 35 2PX 0.00342 0.08035 0.05246 0.12757 0.00837 36 2PY -0.31175 -0.00715 -0.13018 0.00996 -0.09268 37 2PZ 0.00699 0.05050 -0.01851 0.05023 0.00241 38 3S 0.13018 -0.01851 -0.00852 0.02713 0.01997 39 3PX -0.01001 0.05016 0.02715 0.09098 0.00031 40 3PY -0.09268 -0.00247 -0.01996 -0.00032 -0.01909 41 3PZ 0.01931 0.05852 -0.00117 0.03525 0.01038 42 4XX -0.00702 0.00056 -0.00381 -0.00110 -0.00168 43 4YY 0.00554 -0.00112 0.01117 -0.00074 0.00257 44 4ZZ -0.01087 -0.00005 -0.00814 0.00085 -0.00468 45 4XY 0.00045 0.00026 0.00187 -0.00852 0.00160 46 4XZ 0.00228 0.00061 0.00257 0.00081 0.00085 47 4YZ 0.00158 -0.01298 -0.00440 -0.00244 -0.00017 48 5 C 1S 0.01256 -0.00252 -0.00416 -0.00123 0.00434 49 2S -0.03328 0.00778 -0.01474 -0.00650 -0.01404 50 2PX 0.00434 -0.01379 -0.00445 -0.03470 0.00950 51 2PY 0.03315 -0.00494 0.08298 -0.00042 0.04723 52 2PZ -0.03490 0.01226 0.03880 -0.00005 0.01134 53 3S -0.02829 0.04657 -0.00582 0.00012 -0.01313 54 3PX 0.01662 -0.01668 0.01258 -0.02685 0.01743 55 3PY -0.00439 -0.00296 0.02467 0.00114 0.00855 56 3PZ -0.02508 0.01449 0.02134 -0.01878 0.00886 57 4XX -0.00176 -0.00015 -0.00229 -0.00076 -0.00196 58 4YY 0.00966 -0.00141 0.00631 -0.00053 0.00491 59 4ZZ -0.00314 0.00243 -0.00209 0.00303 -0.00129 60 4XY 0.00170 -0.00157 0.00061 -0.00110 0.00023 61 4XZ 0.00070 0.00444 0.00269 0.00654 0.00044 62 4YZ -0.00740 0.00052 -0.00460 -0.00034 -0.00278 63 6 H 1S 0.03517 -0.00158 0.05301 -0.00003 0.03214 64 2S 0.06907 -0.01108 0.05812 -0.00482 0.04573 65 7 C 1S -0.00204 -0.00884 0.00498 0.00820 -0.00493 66 2S 0.00660 0.02326 -0.01000 -0.01798 0.00984 67 2PX -0.00338 -0.04204 -0.01023 -0.01465 -0.01903 68 2PY 0.00339 -0.00450 -0.01174 0.00639 0.00541 69 2PZ 0.01197 0.03203 -0.03449 -0.02451 0.03375 70 3S -0.00794 0.02503 0.01485 -0.05353 0.01987 71 3PX 0.01098 -0.04154 -0.00860 -0.01247 -0.00465 72 3PY 0.00359 -0.01210 0.00719 0.01461 0.00666 73 3PZ 0.00310 0.02262 -0.00785 -0.00631 0.01511 74 4XX 0.00037 -0.00253 -0.00105 -0.00469 0.00163 75 4YY 0.00165 0.00324 -0.00246 -0.00025 0.00015 76 4ZZ -0.00371 -0.00403 0.00364 0.00503 -0.00307 77 4XY 0.00163 0.00299 0.00146 0.00170 0.00118 78 4XZ 0.00165 0.00343 -0.00118 -0.00145 -0.00019 79 4YZ -0.00042 -0.00226 0.00088 -0.00046 -0.00139 80 8 H 1S -0.01468 -0.01849 0.02425 0.01829 -0.02399 81 2S -0.02198 -0.02829 0.02859 0.04466 -0.03128 82 9 H 1S 0.00230 -0.01177 -0.01730 -0.03146 0.00173 83 2S -0.00223 -0.00874 -0.01792 -0.02117 -0.00006 84 10 C 1S 0.00338 -0.00234 0.01249 0.00587 0.00317 85 2S -0.00651 0.00174 -0.02236 -0.01418 -0.00523 86 2PX 0.01768 0.00414 0.06963 0.03361 0.01420 87 2PY -0.01109 -0.02804 0.01786 -0.01178 -0.00791 88 2PZ -0.01545 -0.00446 -0.03535 -0.01574 -0.02165 89 3S -0.02461 0.01169 -0.05644 -0.02650 -0.02062 90 3PX 0.02101 0.00362 0.03816 0.01490 0.01106 91 3PY -0.00674 -0.02892 0.01494 -0.02085 0.00082 92 3PZ -0.00990 -0.00123 -0.01629 -0.00659 -0.01149 93 4XX -0.00142 0.00014 -0.00087 0.00171 -0.00214 94 4YY 0.00189 -0.00001 0.00088 -0.00174 0.00177 95 4ZZ -0.00085 -0.00041 0.00216 -0.00007 0.00069 96 4XY -0.00031 0.00102 0.00154 0.00141 0.00023 97 4XZ 0.00122 0.00071 0.00247 0.00138 0.00079 98 4YZ -0.00100 -0.00102 0.00070 0.00015 -0.00128 99 11 H 1S 0.00279 -0.00086 0.01454 -0.00266 0.01180 100 2S 0.00476 0.00526 0.02243 0.00200 0.01607 101 12 H 1S -0.00113 0.00058 0.02435 0.01615 -0.00459 102 2S -0.00638 0.01035 0.02282 0.03612 -0.00886 103 13 H 1S -0.13281 0.19839 0.11578 -0.04011 -0.03897 104 2S -0.11782 0.18448 0.05405 -0.03440 -0.02733 105 14 H 1S -0.04280 -0.02160 -0.06094 -0.00054 -0.02088 106 2S -0.08389 -0.04712 -0.06666 0.00459 -0.03652 107 15 C 1S 0.00079 -0.00101 0.00277 -0.00433 -0.00069 108 2S -0.00269 0.00301 0.00070 0.01185 -0.00023 109 2PX -0.00258 -0.00085 0.00111 0.00797 -0.00118 110 2PY 0.00006 0.00269 -0.00607 -0.00036 -0.00190 111 2PZ 0.00051 0.00021 -0.01426 0.01196 0.00310 112 3S 0.00112 0.00505 0.00050 0.02300 -0.00016 113 3PX 0.00338 -0.00693 0.00188 -0.01384 0.00186 114 3PY -0.00006 -0.00040 -0.00593 0.00267 -0.00149 115 3PZ 0.00256 0.00026 0.00158 0.01128 0.00232 116 4XX 0.00049 -0.00053 0.00201 -0.00222 0.00029 117 4YY 0.00021 -0.00049 0.00062 -0.00089 0.00002 118 4ZZ -0.00044 0.00020 -0.00253 0.00198 -0.00022 119 4XY 0.00008 -0.00085 -0.00127 -0.00106 -0.00020 120 4XZ 0.00022 -0.00060 0.00016 -0.00128 0.00017 121 4YZ -0.00002 -0.00096 -0.00150 -0.00111 -0.00004 122 16 H 1S 0.00193 -0.00135 0.00665 -0.00962 0.00134 123 2S 0.00613 -0.01031 0.01057 -0.02846 0.00408 124 17 H 1S -0.00234 0.00200 -0.01363 0.01161 0.00061 125 2S -0.00634 0.00005 -0.02226 -0.00689 -0.00110 126 18 O 1S -0.00056 -0.00286 0.00489 -0.00064 -0.00020 127 2S 0.00158 0.00446 -0.01365 0.00344 -0.00081 128 2PX 0.00201 0.01632 0.02699 0.01021 0.00307 129 2PY -0.00520 0.00397 0.00631 0.01012 -0.00193 130 2PZ 0.00610 0.00089 0.05890 -0.00544 0.01077 131 3S 0.00009 0.02534 -0.01448 0.00854 -0.00021 132 3PX 0.00162 0.01471 0.02289 0.00577 0.00221 133 3PY -0.00464 0.01007 0.00363 0.01272 -0.00190 134 3PZ 0.00456 -0.00417 0.03958 -0.00880 0.00653 135 4XX 0.00038 0.00001 0.00096 0.00025 0.00032 136 4YY -0.00006 0.00012 0.00037 0.00166 -0.00017 137 4ZZ -0.00004 -0.00170 -0.00041 -0.00065 -0.00041 138 4XY 0.00022 0.00102 0.00093 0.00017 0.00034 139 4XZ 0.00004 -0.00095 0.00099 -0.00182 0.00047 140 4YZ 0.00013 0.00027 0.00221 0.00089 0.00028 141 19 O 1S 0.00027 -0.00033 -0.00424 -0.00108 -0.00031 142 2S 0.00111 0.00168 0.01272 0.00207 0.00219 143 2PX 0.00000 -0.01268 0.00873 -0.01953 0.00157 144 2PY 0.00366 -0.00152 -0.00452 -0.00553 0.00350 145 2PZ 0.00288 -0.01574 -0.00471 -0.03481 -0.00096 146 3S -0.00738 -0.00363 0.01454 0.00490 -0.00039 147 3PX -0.00009 -0.01618 0.00550 -0.02067 0.00186 148 3PY 0.00542 -0.00369 -0.00487 -0.01015 0.00349 149 3PZ 0.00412 -0.01666 0.00076 -0.03514 0.00229 150 4XX 0.00010 0.00124 -0.00024 0.00165 -0.00051 151 4YY 0.00043 0.00086 0.00045 0.00083 0.00010 152 4ZZ 0.00101 -0.00150 -0.00025 -0.00234 0.00086 153 4XY 0.00006 0.00052 0.00012 0.00066 0.00007 154 4XZ 0.00003 -0.00027 -0.00068 -0.00037 -0.00041 155 4YZ -0.00002 0.00001 0.00011 0.00029 0.00014 156 20 C 1S 0.00246 -0.00776 -0.00067 -0.00772 -0.00063 157 2S -0.00472 0.01443 -0.00074 0.01821 -0.00175 158 2PX -0.01632 0.04683 -0.02261 0.06761 -0.02087 159 2PY -0.00548 -0.00143 0.01523 0.01245 -0.00246 160 2PZ -0.01602 0.04883 -0.02335 0.07823 -0.02595 161 3S -0.00769 0.05507 -0.02230 0.03456 -0.00908 162 3PX -0.02079 0.03156 -0.01467 0.05821 -0.01998 163 3PY -0.00981 -0.00182 0.00900 0.02675 -0.00699 164 3PZ -0.00601 0.04593 -0.01218 0.05316 -0.01336 165 4XX -0.00072 0.00086 -0.00077 0.00221 -0.00093 166 4YY 0.00063 0.00070 0.00032 0.00014 0.00067 167 4ZZ 0.00033 -0.00267 0.00091 -0.00317 0.00010 168 4XY 0.00009 -0.00080 -0.00060 -0.00114 -0.00032 169 4XZ -0.00044 -0.00056 -0.00226 0.00002 -0.00094 170 4YZ -0.00013 -0.00087 -0.00037 -0.00042 -0.00087 171 21 H 1S 0.00209 -0.00769 0.01335 -0.01325 0.00866 172 2S 0.01333 -0.01188 0.01742 -0.03322 0.01744 173 22 C 1S 0.00084 -0.00393 0.00369 -0.00602 0.00448 174 2S 0.00013 0.01721 -0.00316 0.01418 -0.00326 175 2PX -0.00386 0.02142 0.01189 0.02801 0.00272 176 2PY 0.00409 -0.00208 -0.01006 -0.01610 0.00836 177 2PZ 0.00084 0.02030 -0.00191 0.01598 0.01337 178 3S -0.01264 -0.00771 0.00822 0.02429 -0.00306 179 3PX -0.00412 0.04006 0.00964 0.02840 0.00389 180 3PY -0.00273 -0.02386 0.00629 -0.00541 -0.00100 181 3PZ -0.00148 0.00366 0.00077 0.01970 0.00402 182 4XX 0.00023 0.00025 -0.00236 -0.00087 0.00058 183 4YY 0.00039 0.00211 -0.00038 0.00145 -0.00027 184 4ZZ -0.00001 -0.00330 0.00305 -0.00289 0.00024 185 4XY -0.00105 0.00184 -0.00173 0.00373 -0.00116 186 4XZ 0.00017 -0.00395 -0.00070 -0.00418 0.00096 187 4YZ -0.00101 0.00269 -0.00044 0.00507 -0.00192 188 23 H 1S -0.00432 0.00548 0.00831 0.01882 -0.01311 189 2S -0.00321 -0.00538 0.00980 0.02117 -0.01617 26 27 28 29 30 26 3PZ 0.06048 27 4XX 0.00025 0.00073 28 4YY 0.00081 0.00010 0.00109 29 4ZZ -0.00107 0.00023 -0.00051 0.00107 30 4XY 0.00252 -0.00014 -0.00010 0.00022 0.00080 31 4XZ -0.00247 0.00008 0.00031 -0.00016 -0.00004 32 4YZ -0.00193 -0.00002 0.00004 -0.00009 -0.00037 33 4 C 1S 0.00198 0.00236 -0.00668 0.00304 0.00007 34 2S -0.01027 -0.00503 0.01180 -0.00672 -0.00010 35 2PX 0.03825 -0.00159 -0.00004 0.00028 0.01358 36 2PY -0.01939 0.00702 -0.00554 0.01087 0.00044 37 2PZ 0.05849 0.00057 -0.00113 -0.00004 -0.00026 38 3S -0.00120 -0.00380 0.01117 -0.00814 -0.00187 39 3PX 0.03518 -0.00109 -0.00074 0.00085 0.00851 40 3PY -0.01041 0.00168 -0.00257 0.00467 0.00160 41 3PZ 0.02964 0.00011 0.00073 0.00049 0.00276 42 4XX 0.00011 0.00030 -0.00042 0.00033 0.00008 43 4YY 0.00073 -0.00042 -0.00017 -0.00011 0.00011 44 4ZZ 0.00049 0.00033 -0.00011 0.00032 -0.00027 45 4XY -0.00276 -0.00008 -0.00011 0.00027 0.00030 46 4XZ 0.00068 0.00001 -0.00015 -0.00006 -0.00010 47 4YZ -0.00293 -0.00011 -0.00006 0.00004 -0.00051 48 5 C 1S 0.00896 -0.00016 -0.00103 0.00004 -0.00036 49 2S -0.00691 0.00034 0.00209 -0.00018 0.00082 50 2PX -0.00893 -0.00095 -0.00249 0.00180 0.00704 51 2PY 0.00380 -0.00029 -0.00427 0.00073 0.00032 52 2PZ -0.04335 -0.00111 0.00238 0.00265 0.00783 53 3S 0.00604 0.00077 0.00178 0.00033 0.00040 54 3PX -0.01417 -0.00136 -0.00127 0.00174 0.00546 55 3PY 0.00182 -0.00004 -0.00121 -0.00037 0.00067 56 3PZ -0.02251 -0.00031 -0.00035 0.00244 0.00502 57 4XX 0.00045 0.00012 -0.00011 0.00001 -0.00034 58 4YY 0.00001 -0.00018 -0.00005 -0.00024 -0.00002 59 4ZZ 0.00089 0.00000 0.00017 0.00010 0.00028 60 4XY -0.00111 -0.00007 0.00010 -0.00001 -0.00017 61 4XZ 0.00323 -0.00005 -0.00011 0.00004 0.00040 62 4YZ 0.00179 0.00020 -0.00035 0.00029 -0.00014 63 6 H 1S 0.00201 -0.00044 -0.00130 -0.00064 -0.00023 64 2S -0.00256 -0.00116 -0.00118 -0.00078 0.00036 65 7 C 1S -0.00282 -0.00098 0.00075 -0.00098 0.00016 66 2S 0.00389 0.00167 -0.00154 0.00150 -0.00019 67 2PX 0.00188 -0.00169 0.00303 -0.00433 0.00107 68 2PY 0.00909 -0.00109 0.00117 -0.00113 0.00139 69 2PZ 0.01133 0.00327 -0.00264 0.00325 -0.00069 70 3S -0.01203 0.00211 -0.00428 0.00294 0.00065 71 3PX -0.00424 -0.00127 0.00170 -0.00205 0.00010 72 3PY 0.00407 -0.00098 -0.00023 0.00019 0.00123 73 3PZ 0.00470 0.00182 -0.00134 0.00089 -0.00027 74 4XX -0.00118 -0.00005 -0.00020 0.00045 0.00022 75 4YY 0.00103 0.00005 0.00035 -0.00027 -0.00008 76 4ZZ -0.00062 -0.00008 -0.00006 -0.00024 -0.00024 77 4XY 0.00004 0.00004 0.00010 0.00004 -0.00007 78 4XZ 0.00109 0.00001 0.00022 -0.00019 0.00017 79 4YZ -0.00100 -0.00012 -0.00005 -0.00001 0.00005 80 8 H 1S -0.00802 -0.00105 0.00028 -0.00148 -0.00073 81 2S -0.00486 -0.00112 0.00047 -0.00273 -0.00153 82 9 H 1S 0.00131 0.00027 -0.00011 0.00012 0.00102 83 2S 0.00605 -0.00046 -0.00014 0.00121 0.00241 84 10 C 1S -0.00123 -0.00038 -0.00018 0.00013 0.00024 85 2S 0.00108 0.00064 0.00035 -0.00028 -0.00063 86 2PX -0.01598 -0.00049 0.00026 -0.00024 -0.00068 87 2PY -0.01682 0.00010 -0.00182 0.00127 -0.00109 88 2PZ -0.00135 0.00080 -0.00075 0.00007 -0.00085 89 3S 0.00192 0.00192 0.00215 -0.00217 -0.00313 90 3PX -0.00911 -0.00037 0.00049 -0.00051 -0.00052 91 3PY -0.01717 0.00003 -0.00219 0.00157 -0.00088 92 3PZ -0.00086 0.00042 -0.00025 -0.00027 -0.00014 93 4XX 0.00058 0.00006 0.00001 -0.00004 -0.00036 94 4YY -0.00001 0.00000 -0.00009 0.00002 0.00003 95 4ZZ -0.00136 -0.00008 0.00003 0.00008 0.00036 96 4XY -0.00084 0.00004 -0.00007 0.00015 -0.00005 97 4XZ 0.00025 0.00001 -0.00005 0.00000 -0.00013 98 4YZ -0.00051 -0.00007 0.00002 -0.00008 0.00005 99 11 H 1S -0.00440 -0.00018 0.00010 0.00058 0.00104 100 2S -0.00484 -0.00044 -0.00012 0.00103 0.00296 101 12 H 1S -0.00855 0.00034 -0.00027 0.00003 -0.00188 102 2S 0.00294 0.00026 -0.00052 0.00047 -0.00176 103 13 H 1S 0.05656 -0.00180 -0.00369 0.00495 0.00646 104 2S 0.04067 0.00104 -0.00319 0.00544 0.00613 105 14 H 1S 0.00388 0.00091 0.00186 0.00082 -0.00441 106 2S 0.00401 0.00158 -0.00142 0.00207 -0.00466 107 15 C 1S -0.00204 -0.00038 -0.00006 -0.00010 -0.00008 108 2S 0.00370 0.00033 -0.00015 0.00010 0.00037 109 2PX 0.00207 0.00051 -0.00003 0.00044 0.00010 110 2PY 0.00276 -0.00012 -0.00019 -0.00025 -0.00010 111 2PZ 0.00437 0.00119 -0.00013 -0.00055 0.00020 112 3S 0.00797 0.00015 -0.00003 0.00026 0.00081 113 3PX -0.00745 0.00028 -0.00006 -0.00010 -0.00066 114 3PY 0.00332 0.00009 0.00013 -0.00031 -0.00045 115 3PZ -0.00137 0.00068 -0.00010 -0.00121 0.00029 116 4XX -0.00179 0.00003 -0.00003 -0.00015 -0.00008 117 4YY -0.00067 -0.00006 -0.00001 -0.00005 -0.00001 118 4ZZ 0.00197 0.00000 0.00005 0.00020 0.00005 119 4XY -0.00001 -0.00009 -0.00001 0.00010 0.00011 120 4XZ -0.00073 -0.00001 -0.00002 -0.00004 -0.00004 121 4YZ 0.00054 -0.00006 0.00003 0.00014 0.00012 122 16 H 1S -0.00674 -0.00012 -0.00009 -0.00067 -0.00028 123 2S -0.01852 0.00017 -0.00015 -0.00148 -0.00111 124 17 H 1S 0.00850 0.00064 -0.00002 0.00050 0.00026 125 2S 0.00883 0.00021 0.00001 0.00171 -0.00035 126 18 O 1S -0.00270 -0.00013 0.00023 0.00055 0.00003 127 2S 0.00772 0.00054 -0.00026 -0.00102 -0.00016 128 2PX -0.01113 0.00269 -0.00052 -0.00373 -0.00198 129 2PY 0.00941 0.00040 0.00072 0.00118 0.00006 130 2PZ -0.04173 0.00202 -0.00105 -0.00490 -0.00230 131 3S 0.00974 0.00096 -0.00009 -0.00206 0.00026 132 3PX -0.01068 0.00203 -0.00013 -0.00316 -0.00174 133 3PY 0.00948 0.00038 0.00055 0.00072 0.00042 134 3PZ -0.03165 0.00158 -0.00049 -0.00412 -0.00239 135 4XX -0.00011 -0.00003 -0.00010 0.00012 0.00014 136 4YY 0.00097 0.00001 0.00006 0.00005 -0.00002 137 4ZZ -0.00026 -0.00001 0.00004 -0.00003 -0.00017 138 4XY -0.00028 0.00013 -0.00002 -0.00013 -0.00006 139 4XZ -0.00109 -0.00007 -0.00004 0.00007 0.00003 140 4YZ -0.00113 0.00008 -0.00008 -0.00014 -0.00004 141 19 O 1S 0.00230 0.00013 0.00004 -0.00003 -0.00032 142 2S -0.00609 -0.00050 -0.00016 0.00010 0.00082 143 2PX -0.01634 0.00013 -0.00062 -0.00002 0.00151 144 2PY 0.00195 -0.00004 0.00048 -0.00048 -0.00011 145 2PZ -0.01230 -0.00022 -0.00039 -0.00145 0.00079 146 3S -0.00581 -0.00068 -0.00061 -0.00024 0.00105 147 3PX -0.01442 -0.00007 -0.00052 -0.00007 0.00101 148 3PY -0.00113 -0.00005 0.00050 -0.00032 -0.00031 149 3PZ -0.01583 -0.00019 -0.00024 -0.00109 0.00054 150 4XX 0.00096 -0.00001 0.00000 0.00000 0.00000 151 4YY 0.00028 0.00000 0.00000 0.00004 0.00007 152 4ZZ -0.00117 -0.00001 0.00003 0.00004 0.00001 153 4XY 0.00049 -0.00002 0.00002 0.00003 -0.00002 154 4XZ 0.00014 0.00001 0.00002 -0.00002 -0.00011 155 4YZ -0.00003 0.00001 0.00004 0.00000 -0.00010 156 20 C 1S -0.00504 -0.00006 -0.00009 0.00010 -0.00001 157 2S 0.00986 0.00021 0.00011 -0.00029 0.00018 158 2PX 0.04930 -0.00010 -0.00019 0.00115 0.00039 159 2PY 0.00027 -0.00040 -0.00065 0.00164 0.00093 160 2PZ 0.04850 0.00031 -0.00022 0.00114 -0.00042 161 3S 0.02588 0.00075 0.00167 -0.00073 0.00095 162 3PX 0.03716 -0.00007 -0.00038 0.00053 0.00035 163 3PY 0.01054 -0.00014 -0.00091 0.00069 -0.00046 164 3PZ 0.03474 0.00036 0.00019 0.00076 0.00053 165 4XX 0.00121 0.00002 0.00001 0.00007 -0.00013 166 4YY 0.00057 0.00000 -0.00002 0.00000 0.00010 167 4ZZ -0.00225 -0.00002 0.00001 -0.00008 -0.00011 168 4XY -0.00015 0.00009 0.00010 -0.00027 -0.00032 169 4XZ 0.00080 0.00003 0.00008 -0.00007 -0.00032 170 4YZ -0.00062 0.00009 0.00011 -0.00029 -0.00035 171 21 H 1S -0.00929 -0.00039 -0.00036 0.00072 0.00146 172 2S -0.01864 -0.00061 -0.00045 0.00125 0.00248 173 22 C 1S -0.00517 -0.00066 -0.00014 -0.00095 -0.00079 174 2S 0.01226 0.00061 -0.00023 0.00085 0.00130 175 2PX 0.01202 -0.00165 -0.00236 0.00518 0.00519 176 2PY -0.00311 -0.00002 0.00063 -0.00172 -0.00095 177 2PZ 0.01788 -0.00128 -0.00246 0.00541 0.00557 178 3S 0.01346 -0.00039 -0.00241 0.00309 0.00198 179 3PX 0.01604 -0.00034 -0.00145 0.00328 0.00442 180 3PY -0.00734 -0.00002 -0.00041 -0.00110 -0.00221 181 3PZ 0.01213 -0.00117 -0.00168 0.00336 0.00330 182 4XX 0.00140 -0.00008 -0.00002 0.00039 0.00020 183 4YY 0.00071 0.00003 0.00011 -0.00018 -0.00003 184 4ZZ -0.00319 0.00001 -0.00006 -0.00014 -0.00015 185 4XY 0.00274 0.00002 -0.00005 -0.00003 -0.00004 186 4XZ -0.00185 -0.00020 -0.00009 0.00035 0.00013 187 4YZ 0.00278 0.00003 0.00001 0.00005 -0.00006 188 23 H 1S 0.00259 0.00069 0.00042 -0.00093 -0.00115 189 2S -0.00043 0.00069 0.00074 -0.00247 -0.00310 31 32 33 34 35 31 4XZ 0.00070 32 4YZ 0.00036 0.00133 33 4 C 1S -0.00048 -0.00018 2.05295 34 2S 0.00127 -0.00044 -0.06159 0.32502 35 2PX 0.00060 -0.00002 -0.00049 0.00181 0.36338 36 2PY -0.00228 0.00156 -0.00058 -0.00024 0.00152 37 2PZ 0.00061 0.01298 -0.00130 -0.00659 -0.02986 38 3S 0.00257 0.00441 -0.16161 0.24437 -0.00230 39 3PX 0.00082 0.00244 0.00325 -0.00818 0.22324 40 3PY -0.00085 -0.00017 -0.00170 0.01285 0.02255 41 3PZ 0.00068 0.00293 -0.00709 0.02651 0.04745 42 4XX 0.00001 0.00011 -0.01249 -0.01250 0.00082 43 4YY -0.00015 0.00006 -0.01692 -0.00306 0.00075 44 4ZZ -0.00006 -0.00004 -0.01742 -0.00227 -0.00578 45 4XY 0.00010 -0.00051 0.00128 -0.00234 0.00055 46 4XZ 0.00002 -0.00022 0.00374 -0.00798 -0.00169 47 4YZ 0.00022 0.00087 -0.00184 0.00294 -0.00998 48 5 C 1S 0.00025 0.00202 0.01799 -0.03645 -0.01666 49 2S -0.00047 -0.00425 -0.03364 0.06377 0.03507 50 2PX 0.00157 0.00517 0.01868 -0.04191 0.13628 51 2PY 0.00064 0.00608 0.03761 -0.07475 -0.00585 52 2PZ -0.00025 -0.00550 -0.06769 0.14076 0.17347 53 3S -0.00106 -0.00700 -0.01034 0.03864 0.01043 54 3PX 0.00189 0.00258 0.00025 -0.00332 0.10267 55 3PY 0.00029 0.00331 0.01005 -0.02696 0.01642 56 3PZ -0.00034 -0.00233 -0.01402 0.03782 0.09180 57 4XX -0.00002 0.00012 0.00248 -0.00537 -0.00891 58 4YY 0.00011 0.00015 0.00155 -0.00326 -0.00029 59 4ZZ 0.00002 0.00014 -0.00420 0.00721 0.00639 60 4XY 0.00005 -0.00021 -0.00156 0.00308 -0.00407 61 4XZ 0.00007 0.00012 0.00213 -0.00392 0.01035 62 4YZ -0.00005 0.00026 0.00421 -0.00841 -0.00519 63 6 H 1S 0.00039 0.00182 0.01176 -0.02412 -0.00318 64 2S 0.00097 0.00228 0.01271 -0.02431 0.00515 65 7 C 1S 0.00102 0.00091 -0.00255 0.00488 0.00701 66 2S -0.00218 -0.00193 0.00450 -0.00822 -0.01813 67 2PX 0.00557 0.00337 -0.00594 0.00885 0.02340 68 2PY 0.00178 0.00224 0.00383 -0.00886 0.00961 69 2PZ -0.00449 -0.00243 0.00447 -0.00850 -0.02134 70 3S -0.00315 -0.00360 0.01239 -0.02379 -0.03193 71 3PX 0.00319 0.00271 -0.00426 0.00666 0.00826 72 3PY 0.00096 0.00219 0.00323 -0.00794 0.02328 73 3PZ -0.00235 -0.00141 0.00227 -0.00421 -0.00669 74 4XX 0.00019 -0.00001 0.00011 -0.00014 0.00125 75 4YY 0.00009 0.00004 -0.00015 0.00032 -0.00210 76 4ZZ -0.00016 0.00019 -0.00016 0.00008 0.00036 77 4XY -0.00014 -0.00004 -0.00017 0.00068 -0.00066 78 4XZ 0.00031 -0.00009 -0.00032 0.00060 0.00105 79 4YZ 0.00016 0.00002 0.00015 -0.00067 -0.00010 80 8 H 1S 0.00071 0.00061 -0.00060 0.00042 -0.00058 81 2S 0.00032 0.00189 -0.00114 0.00020 0.00573 82 9 H 1S 0.00165 0.00018 -0.00102 0.00114 0.00864 83 2S 0.00262 0.00062 -0.00141 0.00203 0.03325 84 10 C 1S 0.00007 -0.00013 -0.00305 0.00575 0.00983 85 2S -0.00011 0.00062 0.00636 -0.01554 -0.02419 86 2PX -0.00010 -0.00126 -0.00777 0.02085 -0.00550 87 2PY -0.00049 -0.00002 0.00155 -0.00401 -0.00747 88 2PZ -0.00046 0.00076 0.01197 -0.03064 -0.02622 89 3S -0.00074 0.00090 0.00750 -0.01401 -0.07518 90 3PX -0.00013 -0.00146 -0.00543 0.01340 -0.00468 91 3PY -0.00068 0.00000 0.00353 -0.00822 -0.02122 92 3PZ -0.00023 0.00076 0.00712 -0.01495 -0.00470 93 4XX -0.00005 -0.00012 0.00035 -0.00104 -0.00702 94 4YY 0.00000 0.00009 0.00060 -0.00149 -0.00107 95 4ZZ 0.00002 -0.00009 -0.00191 0.00375 0.00889 96 4XY -0.00017 -0.00022 -0.00038 0.00100 -0.00092 97 4XZ 0.00000 0.00008 0.00061 -0.00128 -0.00321 98 4YZ 0.00012 0.00017 0.00035 -0.00111 0.00104 99 11 H 1S -0.00002 -0.00066 -0.00783 0.01867 0.02627 100 2S 0.00001 -0.00107 -0.01119 0.02695 0.07036 101 12 H 1S -0.00066 -0.00074 0.00180 -0.00304 -0.03514 102 2S -0.00072 -0.00086 0.00193 -0.00331 -0.02808 103 13 H 1S -0.00806 -0.01185 0.01244 -0.02532 0.00578 104 2S -0.00591 -0.01139 0.01478 -0.02491 0.02260 105 14 H 1S 0.00000 0.00763 -0.06072 0.11399 -0.11466 106 2S -0.00043 0.00811 -0.01370 0.02632 -0.10651 107 15 C 1S -0.00019 -0.00006 -0.00072 0.00109 -0.00529 108 2S 0.00028 0.00022 0.00082 -0.00268 0.01526 109 2PX 0.00026 0.00010 0.00078 -0.00178 0.00746 110 2PY -0.00022 -0.00022 -0.00006 0.00006 -0.00211 111 2PZ 0.00000 0.00046 0.00244 -0.00481 0.01833 112 3S 0.00058 0.00051 0.00366 -0.00335 0.02864 113 3PX 0.00011 -0.00032 0.00268 -0.00128 -0.01957 114 3PY -0.00012 0.00010 -0.00043 0.00053 -0.00582 115 3PZ -0.00011 0.00055 0.00078 -0.00293 0.02266 116 4XX 0.00000 -0.00003 -0.00053 0.00014 -0.00227 117 4YY -0.00001 -0.00001 -0.00012 0.00013 -0.00077 118 4ZZ 0.00001 0.00000 0.00020 0.00017 0.00155 119 4XY 0.00000 0.00005 -0.00003 -0.00031 0.00151 120 4XZ -0.00001 -0.00002 -0.00029 0.00019 -0.00150 121 4YZ 0.00002 0.00005 -0.00003 -0.00053 0.00179 122 16 H 1S -0.00013 -0.00012 -0.00099 0.00045 -0.00893 123 2S -0.00035 -0.00039 -0.00075 0.00026 -0.03012 124 17 H 1S 0.00018 0.00016 0.00160 -0.00231 0.01192 125 2S 0.00007 -0.00057 0.00222 -0.00037 -0.02026 126 18 O 1S 0.00001 0.00002 0.00034 -0.00021 -0.00091 127 2S 0.00007 0.00012 0.00025 -0.00066 0.00068 128 2PX 0.00001 -0.00045 -0.00113 0.00233 -0.02196 129 2PY 0.00039 -0.00013 0.00055 -0.00149 0.00690 130 2PZ 0.00007 -0.00004 -0.00240 0.00417 -0.03223 131 3S -0.00072 -0.00075 -0.00485 0.00594 0.01291 132 3PX -0.00043 -0.00077 -0.00171 0.00401 -0.02120 133 3PY 0.00019 -0.00010 -0.00120 0.00028 0.01451 134 3PZ -0.00029 -0.00005 -0.00279 0.00376 -0.03608 135 4XX 0.00015 0.00005 0.00056 -0.00029 0.00166 136 4YY 0.00002 0.00006 0.00027 -0.00029 0.00077 137 4ZZ -0.00011 -0.00002 0.00046 -0.00017 -0.00328 138 4XY 0.00002 -0.00005 -0.00007 0.00010 -0.00054 139 4XZ 0.00006 -0.00001 0.00002 0.00004 -0.00066 140 4YZ 0.00004 0.00002 -0.00015 -0.00002 -0.00029 141 19 O 1S 0.00006 -0.00017 -0.00040 0.00200 -0.00489 142 2S -0.00002 0.00023 0.00128 -0.00313 0.01312 143 2PX -0.00016 0.00106 0.00145 -0.01407 0.02666 144 2PY -0.00004 0.00002 -0.00064 -0.00136 -0.00380 145 2PZ -0.00029 0.00063 -0.00076 -0.01551 0.01282 146 3S -0.00055 0.00136 -0.00104 -0.01029 0.02306 147 3PX -0.00023 0.00104 0.00039 -0.01017 0.01760 148 3PY 0.00013 -0.00028 0.00000 0.00125 -0.01021 149 3PZ -0.00033 0.00033 -0.00082 -0.00898 0.00595 150 4XX 0.00004 -0.00002 0.00012 -0.00036 -0.00019 151 4YY 0.00005 -0.00002 -0.00014 0.00039 0.00185 152 4ZZ 0.00003 -0.00005 -0.00027 0.00128 -0.00068 153 4XY 0.00000 -0.00006 -0.00006 0.00070 -0.00058 154 4XZ 0.00000 -0.00004 -0.00015 0.00023 -0.00268 155 4YZ -0.00003 -0.00002 -0.00001 0.00071 -0.00168 156 20 C 1S -0.00010 0.00009 -0.00166 0.00116 -0.00416 157 2S 0.00010 0.00039 0.00180 -0.00601 0.01242 158 2PX 0.00098 -0.00013 0.00483 -0.01380 0.01313 159 2PY 0.00008 0.00005 0.00044 -0.00088 0.00840 160 2PZ 0.00096 -0.00009 0.00666 -0.02032 -0.00036 161 3S 0.00082 -0.00123 0.00493 0.00653 0.02663 162 3PX 0.00030 0.00114 0.00486 -0.01779 0.01826 163 3PY -0.00034 0.00103 0.00262 -0.01393 -0.00438 164 3PZ 0.00073 -0.00091 0.00710 -0.00705 0.01503 165 4XX -0.00005 -0.00002 0.00003 -0.00027 -0.00261 166 4YY 0.00004 0.00007 -0.00020 -0.00036 0.00225 167 4ZZ -0.00006 -0.00007 -0.00108 0.00087 -0.00294 168 4XY -0.00015 -0.00003 -0.00006 -0.00017 -0.00513 169 4XZ -0.00004 -0.00014 -0.00025 0.00052 -0.00626 170 4YZ -0.00021 -0.00004 0.00004 -0.00038 -0.00560 171 21 H 1S 0.00027 0.00024 -0.00134 0.00450 0.02319 172 2S 0.00080 -0.00035 -0.00289 0.01155 0.03414 173 22 C 1S -0.00040 -0.00017 -0.00108 0.00300 -0.01071 174 2S 0.00101 0.00015 0.00162 -0.00287 0.02644 175 2PX 0.00317 0.00097 0.00376 -0.00775 0.07704 176 2PY -0.00036 0.00002 0.00055 -0.00090 -0.00723 177 2PZ 0.00468 0.00106 0.00435 -0.00757 0.08481 178 3S 0.00130 0.00222 0.00590 -0.02381 0.03583 179 3PX 0.00201 -0.00020 0.00211 -0.00064 0.07318 180 3PY -0.00109 0.00055 0.00130 -0.00889 -0.03410 181 3PZ 0.00287 0.00173 0.00272 -0.00976 0.05439 182 4XX 0.00002 -0.00005 0.00004 0.00004 0.00224 183 4YY -0.00003 0.00002 -0.00011 0.00013 0.00039 184 4ZZ -0.00001 -0.00002 -0.00034 0.00064 -0.00370 185 4XY -0.00002 -0.00003 0.00023 -0.00065 0.00020 186 4XZ 0.00009 0.00003 0.00011 0.00006 -0.00009 187 4YZ -0.00006 -0.00005 0.00014 -0.00084 -0.00035 188 23 H 1S -0.00101 -0.00019 -0.00059 -0.00037 -0.01574 189 2S -0.00160 0.00007 -0.00095 -0.00234 -0.04508 36 37 38 39 40 36 2PY 0.41335 37 2PZ 0.00094 0.39763 38 3S -0.01211 0.04593 0.24260 39 3PX 0.00817 0.04473 0.00215 0.15158 40 3PY 0.13590 -0.00025 -0.00678 0.01689 0.05596 41 3PZ 0.01026 0.12399 0.02020 0.04904 0.01028 42 4XX 0.00324 0.00346 -0.00820 0.00108 0.00054 43 4YY -0.01254 0.00403 -0.00264 0.00106 -0.00293 44 4ZZ 0.01285 -0.00210 -0.00056 -0.00318 0.00273 45 4XY -0.00143 -0.00882 -0.00482 -0.00137 0.00037 46 4XZ -0.00794 -0.00536 -0.00661 -0.00143 -0.00264 47 4YZ 0.00054 0.01344 0.00580 -0.00390 -0.00027 48 5 C 1S -0.03642 0.07116 0.01277 0.00591 -0.00757 49 2S 0.07688 -0.14282 0.01322 -0.00208 0.01633 50 2PX -0.02542 0.13705 -0.01371 0.09328 -0.00714 51 2PY -0.04830 0.14644 -0.08604 0.01784 0.00798 52 2PZ 0.15369 -0.16928 0.06534 0.07454 0.08463 53 3S 0.05256 -0.16313 -0.02931 -0.01832 0.00736 54 3PX -0.00917 0.06066 -0.00063 0.06814 0.00810 55 3PY -0.00381 0.06381 -0.01341 0.01902 0.00366 56 3PZ 0.06934 -0.04821 0.00581 0.04185 0.04058 57 4XX -0.00235 0.00596 -0.00138 -0.00479 -0.00224 58 4YY -0.01207 0.00176 -0.00533 -0.00010 -0.00298 59 4ZZ 0.00851 0.00444 0.00809 0.00510 0.00382 60 4XY -0.00039 -0.00527 0.00240 -0.00298 0.00025 61 4XZ -0.00294 0.00377 -0.00251 0.00777 -0.00015 62 4YZ 0.00337 0.00905 -0.00507 -0.00133 -0.00007 63 6 H 1S -0.03567 0.02586 -0.05312 0.00106 -0.00118 64 2S -0.07157 0.04315 -0.04920 0.00730 -0.00800 65 7 C 1S -0.00338 -0.00234 0.01248 0.00588 -0.00317 66 2S 0.00651 0.00174 -0.02236 -0.01418 0.00522 67 2PX -0.01768 0.00415 0.06964 0.03362 -0.01420 68 2PY -0.01111 0.02805 -0.01786 0.01177 -0.00792 69 2PZ 0.01544 -0.00445 -0.03531 -0.01573 0.02162 70 3S 0.02457 0.01170 -0.05642 -0.02648 0.02061 71 3PX -0.02101 0.00361 0.03815 0.01490 -0.01106 72 3PY -0.00676 0.02894 -0.01494 0.02085 0.00081 73 3PZ 0.00988 -0.00122 -0.01626 -0.00656 0.01148 74 4XX 0.00142 0.00014 -0.00087 0.00170 0.00214 75 4YY -0.00189 -0.00001 0.00088 -0.00174 -0.00177 76 4ZZ 0.00085 -0.00041 0.00216 -0.00006 -0.00069 77 4XY -0.00031 -0.00102 -0.00154 -0.00141 0.00023 78 4XZ -0.00122 0.00071 0.00247 0.00137 -0.00079 79 4YZ -0.00100 0.00102 -0.00070 -0.00015 -0.00128 80 8 H 1S -0.00279 -0.00085 0.01454 -0.00264 -0.01178 81 2S -0.00475 0.00529 0.02244 0.00205 -0.01604 82 9 H 1S 0.00113 0.00058 0.02436 0.01614 0.00459 83 2S 0.00638 0.01035 0.02283 0.03611 0.00885 84 10 C 1S 0.00204 -0.00884 0.00497 0.00819 0.00493 85 2S -0.00661 0.02326 -0.00999 -0.01796 -0.00984 86 2PX 0.00340 -0.04205 -0.01023 -0.01468 0.01903 87 2PY 0.00340 0.00450 0.01175 -0.00636 0.00543 88 2PZ -0.01197 0.03203 -0.03445 -0.02450 -0.03377 89 3S 0.00799 0.02504 0.01483 -0.05348 -0.01983 90 3PX -0.01097 -0.04154 -0.00858 -0.01247 0.00465 91 3PY 0.00359 0.01211 -0.00718 -0.01458 0.00667 92 3PZ -0.00309 0.02264 -0.00785 -0.00631 -0.01511 93 4XX -0.00037 -0.00253 -0.00105 -0.00469 -0.00163 94 4YY -0.00165 0.00324 -0.00246 -0.00025 -0.00015 95 4ZZ 0.00371 -0.00403 0.00364 0.00504 0.00307 96 4XY 0.00163 -0.00299 -0.00146 -0.00170 0.00118 97 4XZ -0.00165 0.00342 -0.00118 -0.00144 0.00020 98 4YZ -0.00042 0.00227 -0.00088 0.00045 -0.00139 99 11 H 1S 0.01468 -0.01846 0.02423 0.01830 0.02400 100 2S 0.02198 -0.02824 0.02855 0.04464 0.03128 101 12 H 1S -0.00228 -0.01181 -0.01727 -0.03146 -0.00172 102 2S 0.00225 -0.00880 -0.01790 -0.02120 0.00007 103 13 H 1S 0.04281 -0.02158 -0.06095 -0.00056 0.02086 104 2S 0.08391 -0.04709 -0.06666 0.00456 0.03650 105 14 H 1S 0.13274 0.19842 0.11578 -0.04011 0.03896 106 2S 0.11776 0.18451 0.05406 -0.03438 0.02732 107 15 C 1S -0.00079 -0.00101 0.00277 -0.00433 0.00069 108 2S 0.00269 0.00301 0.00069 0.01183 0.00023 109 2PX 0.00258 -0.00085 0.00110 0.00796 0.00117 110 2PY 0.00005 -0.00269 0.00607 0.00036 -0.00190 111 2PZ -0.00051 0.00020 -0.01424 0.01195 -0.00312 112 3S -0.00113 0.00505 0.00048 0.02299 0.00015 113 3PX -0.00337 -0.00694 0.00186 -0.01384 -0.00185 114 3PY -0.00006 0.00039 0.00593 -0.00267 -0.00149 115 3PZ -0.00256 0.00026 0.00157 0.01128 -0.00231 116 4XX -0.00049 -0.00053 0.00201 -0.00222 -0.00028 117 4YY -0.00021 -0.00049 0.00062 -0.00089 -0.00002 118 4ZZ 0.00044 0.00020 -0.00253 0.00198 0.00022 119 4XY 0.00008 0.00085 0.00127 0.00106 -0.00020 120 4XZ -0.00022 -0.00060 0.00016 -0.00128 -0.00017 121 4YZ -0.00002 0.00096 0.00150 0.00111 -0.00004 122 16 H 1S -0.00193 -0.00135 0.00664 -0.00961 -0.00132 123 2S -0.00612 -0.01031 0.01055 -0.02844 -0.00405 124 17 H 1S 0.00234 0.00199 -0.01361 0.01159 -0.00063 125 2S 0.00634 0.00004 -0.02222 -0.00690 0.00107 126 18 O 1S -0.00027 -0.00033 -0.00424 -0.00108 0.00031 127 2S -0.00111 0.00168 0.01274 0.00207 -0.00219 128 2PX 0.00001 -0.01266 0.00869 -0.01948 -0.00153 129 2PY 0.00366 0.00151 0.00448 0.00550 0.00349 130 2PZ -0.00286 -0.01570 -0.00471 -0.03473 0.00101 131 3S 0.00738 -0.00361 0.01456 0.00491 0.00039 132 3PX 0.00010 -0.01616 0.00547 -0.02063 -0.00183 133 3PY 0.00541 0.00369 0.00485 0.01013 0.00349 134 3PZ -0.00410 -0.01662 0.00076 -0.03506 -0.00225 135 4XX -0.00010 0.00124 -0.00024 0.00164 0.00050 136 4YY -0.00043 0.00086 0.00045 0.00083 -0.00011 137 4ZZ -0.00100 -0.00151 -0.00025 -0.00234 -0.00086 138 4XY 0.00006 -0.00052 -0.00012 -0.00066 0.00007 139 4XZ -0.00004 -0.00027 -0.00068 -0.00037 0.00040 140 4YZ -0.00002 -0.00001 -0.00011 -0.00029 0.00014 141 19 O 1S 0.00056 -0.00286 0.00488 -0.00064 0.00020 142 2S -0.00158 0.00446 -0.01363 0.00343 0.00080 143 2PX -0.00201 0.01631 0.02692 0.01019 -0.00303 144 2PY -0.00520 -0.00396 -0.00627 -0.01010 -0.00193 145 2PZ -0.00611 0.00089 0.05885 -0.00544 -0.01072 146 3S -0.00010 0.02534 -0.01445 0.00855 0.00021 147 3PX -0.00163 0.01471 0.02284 0.00576 -0.00219 148 3PY -0.00464 -0.01007 -0.00359 -0.01271 -0.00190 149 3PZ -0.00456 -0.00416 0.03954 -0.00880 -0.00649 150 4XX -0.00038 0.00001 0.00096 0.00025 -0.00032 151 4YY 0.00006 0.00012 0.00036 0.00165 0.00017 152 4ZZ 0.00004 -0.00170 -0.00042 -0.00065 0.00041 153 4XY 0.00022 -0.00102 -0.00093 -0.00017 0.00034 154 4XZ -0.00003 -0.00095 0.00099 -0.00182 -0.00046 155 4YZ 0.00013 -0.00027 -0.00221 -0.00089 0.00028 156 20 C 1S -0.00083 -0.00392 0.00368 -0.00601 -0.00447 157 2S -0.00015 0.01720 -0.00313 0.01416 0.00324 158 2PX 0.00385 0.02141 0.01193 0.02799 -0.00275 159 2PY 0.00409 0.00208 0.00996 0.01607 0.00837 160 2PZ -0.00084 0.02029 -0.00182 0.01597 -0.01339 161 3S 0.01260 -0.00772 0.00824 0.02422 0.00302 162 3PX 0.00409 0.04002 0.00967 0.02835 -0.00391 163 3PY -0.00272 0.02381 -0.00629 0.00536 -0.00101 164 3PZ 0.00149 0.00366 0.00081 0.01967 -0.00405 165 4XX -0.00023 0.00025 -0.00236 -0.00087 -0.00058 166 4YY -0.00039 0.00211 -0.00038 0.00145 0.00027 167 4ZZ 0.00001 -0.00330 0.00304 -0.00288 -0.00024 168 4XY -0.00104 -0.00184 0.00173 -0.00372 -0.00115 169 4XZ -0.00017 -0.00395 -0.00070 -0.00417 -0.00096 170 4YZ -0.00101 -0.00269 0.00044 -0.00506 -0.00192 171 21 H 1S 0.00431 0.00549 0.00825 0.01879 0.01310 172 2S 0.00320 -0.00534 0.00973 0.02114 0.01616 173 22 C 1S -0.00246 -0.00777 -0.00067 -0.00773 0.00063 174 2S 0.00472 0.01446 -0.00073 0.01823 0.00174 175 2PX 0.01630 0.04683 -0.02260 0.06755 0.02083 176 2PY -0.00548 0.00143 -0.01514 -0.01241 -0.00247 177 2PZ 0.01598 0.04881 -0.02333 0.07812 0.02588 178 3S 0.00770 0.05508 -0.02226 0.03458 0.00907 179 3PX 0.02077 0.03159 -0.01467 0.05817 0.01995 180 3PY -0.00979 0.00177 -0.00897 -0.02674 -0.00697 181 3PZ 0.00597 0.04588 -0.01216 0.05306 0.01331 182 4XX 0.00072 0.00086 -0.00077 0.00221 0.00093 183 4YY -0.00064 0.00070 0.00033 0.00014 -0.00067 184 4ZZ -0.00032 -0.00267 0.00090 -0.00317 -0.00010 185 4XY 0.00009 0.00080 0.00060 0.00114 -0.00033 186 4XZ 0.00045 -0.00056 -0.00226 0.00002 0.00093 187 4YZ -0.00013 0.00087 0.00037 0.00041 -0.00087 188 23 H 1S -0.00209 -0.00770 0.01334 -0.01326 -0.00865 189 2S -0.01332 -0.01192 0.01741 -0.03323 -0.01742 41 42 43 44 45 41 3PZ 0.06053 42 4XX 0.00025 0.00073 43 4YY 0.00081 0.00010 0.00109 44 4ZZ -0.00107 0.00023 -0.00051 0.00107 45 4XY -0.00252 0.00014 0.00010 -0.00022 0.00080 46 4XZ -0.00248 0.00008 0.00031 -0.00016 0.00004 47 4YZ 0.00193 0.00002 -0.00004 0.00009 -0.00037 48 5 C 1S 0.00345 0.00163 0.00120 -0.00344 -0.00174 49 2S -0.02951 -0.00326 -0.00324 0.00626 0.00344 50 2PX 0.04969 0.00643 0.00101 -0.00537 0.00469 51 2PY 0.04736 0.00212 0.01299 -0.00852 0.00068 52 2PZ -0.01061 -0.00394 -0.00340 -0.00385 0.00554 53 3S -0.02740 -0.00337 -0.00262 0.00716 0.00320 54 3PX 0.03052 0.00278 0.00162 -0.00463 0.00401 55 3PY 0.01547 0.00138 0.00408 -0.00326 0.00028 56 3PZ 0.00381 0.00018 -0.00087 -0.00352 0.00418 57 4XX -0.00014 0.00028 -0.00018 0.00016 -0.00023 58 4YY 0.00079 -0.00007 0.00092 -0.00064 0.00014 59 4ZZ 0.00264 -0.00011 -0.00041 0.00009 -0.00024 60 4XY -0.00203 -0.00022 -0.00008 0.00007 0.00000 61 4XZ 0.00296 0.00008 0.00025 -0.00026 -0.00021 62 4YZ 0.00156 0.00039 -0.00012 0.00036 -0.00020 63 6 H 1S 0.01394 -0.00060 0.00793 -0.00349 0.00137 64 2S 0.01955 -0.00026 0.00859 -0.00615 0.00141 65 7 C 1S -0.00123 -0.00038 -0.00018 0.00013 -0.00024 66 2S 0.00108 0.00064 0.00035 -0.00028 0.00063 67 2PX -0.01597 -0.00049 0.00026 -0.00024 0.00068 68 2PY 0.01682 -0.00010 0.00182 -0.00126 -0.00109 69 2PZ -0.00136 0.00080 -0.00075 0.00006 0.00084 70 3S 0.00192 0.00192 0.00215 -0.00218 0.00313 71 3PX -0.00911 -0.00037 0.00049 -0.00050 0.00052 72 3PY 0.01718 -0.00003 0.00219 -0.00157 -0.00088 73 3PZ -0.00085 0.00042 -0.00025 -0.00027 0.00014 74 4XX 0.00058 0.00006 0.00001 -0.00004 0.00036 75 4YY -0.00001 0.00000 -0.00009 0.00002 -0.00003 76 4ZZ -0.00135 -0.00008 0.00003 0.00008 -0.00036 77 4XY 0.00084 -0.00004 0.00007 -0.00015 -0.00005 78 4XZ 0.00025 0.00001 -0.00005 0.00000 0.00013 79 4YZ 0.00051 0.00007 -0.00002 0.00008 0.00005 80 8 H 1S -0.00440 -0.00018 0.00010 0.00058 -0.00104 81 2S -0.00482 -0.00044 -0.00012 0.00103 -0.00296 82 9 H 1S -0.00855 0.00035 -0.00027 0.00003 0.00188 83 2S 0.00295 0.00026 -0.00052 0.00047 0.00176 84 10 C 1S -0.00282 -0.00098 0.00075 -0.00098 -0.00015 85 2S 0.00389 0.00167 -0.00154 0.00151 0.00019 86 2PX 0.00187 -0.00169 0.00304 -0.00433 -0.00107 87 2PY -0.00908 0.00109 -0.00117 0.00113 0.00139 88 2PZ 0.01130 0.00327 -0.00264 0.00325 0.00069 89 3S -0.01202 0.00211 -0.00428 0.00294 -0.00065 90 3PX -0.00426 -0.00127 0.00170 -0.00206 -0.00010 91 3PY -0.00406 0.00098 0.00023 -0.00019 0.00123 92 3PZ 0.00469 0.00182 -0.00134 0.00089 0.00027 93 4XX -0.00118 -0.00005 -0.00020 0.00045 -0.00022 94 4YY 0.00103 0.00005 0.00035 -0.00027 0.00008 95 4ZZ -0.00061 -0.00008 -0.00006 -0.00024 0.00024 96 4XY -0.00004 -0.00004 -0.00010 -0.00004 -0.00007 97 4XZ 0.00109 0.00001 0.00022 -0.00019 -0.00017 98 4YZ 0.00100 0.00012 0.00005 0.00001 0.00005 99 11 H 1S -0.00799 -0.00105 0.00028 -0.00148 0.00073 100 2S -0.00482 -0.00112 0.00047 -0.00273 0.00154 101 12 H 1S 0.00128 0.00027 -0.00011 0.00012 -0.00102 102 2S 0.00601 -0.00046 -0.00014 0.00121 -0.00241 103 13 H 1S 0.00389 0.00091 0.00186 0.00082 0.00441 104 2S 0.00402 0.00158 -0.00141 0.00207 0.00466 105 14 H 1S 0.05657 -0.00180 -0.00370 0.00495 -0.00646 106 2S 0.04069 0.00104 -0.00320 0.00544 -0.00613 107 15 C 1S -0.00204 -0.00038 -0.00006 -0.00010 0.00008 108 2S 0.00371 0.00033 -0.00015 0.00010 -0.00037 109 2PX 0.00208 0.00051 -0.00003 0.00043 -0.00010 110 2PY -0.00276 0.00012 0.00019 0.00025 -0.00010 111 2PZ 0.00435 0.00119 -0.00013 -0.00055 -0.00020 112 3S 0.00799 0.00015 -0.00003 0.00026 -0.00081 113 3PX -0.00744 0.00028 -0.00006 -0.00010 0.00066 114 3PY -0.00332 -0.00009 -0.00013 0.00030 -0.00045 115 3PZ -0.00137 0.00068 -0.00010 -0.00122 -0.00029 116 4XX -0.00179 0.00003 -0.00003 -0.00015 0.00008 117 4YY -0.00067 -0.00006 -0.00001 -0.00005 0.00001 118 4ZZ 0.00197 0.00000 0.00005 0.00020 -0.00005 119 4XY 0.00001 0.00009 0.00001 -0.00010 0.00011 120 4XZ -0.00073 -0.00001 -0.00002 -0.00004 0.00004 121 4YZ -0.00054 0.00006 -0.00003 -0.00014 0.00012 122 16 H 1S -0.00673 -0.00012 -0.00009 -0.00067 0.00028 123 2S -0.01851 0.00017 -0.00015 -0.00148 0.00111 124 17 H 1S 0.00848 0.00064 -0.00002 0.00050 -0.00026 125 2S 0.00879 0.00021 0.00001 0.00171 0.00035 126 18 O 1S 0.00231 0.00013 0.00004 -0.00003 0.00032 127 2S -0.00609 -0.00050 -0.00016 0.00009 -0.00082 128 2PX -0.01630 0.00013 -0.00062 -0.00003 -0.00151 129 2PY -0.00193 0.00004 -0.00048 0.00048 -0.00011 130 2PZ -0.01226 -0.00022 -0.00039 -0.00145 -0.00079 131 3S -0.00582 -0.00068 -0.00061 -0.00024 -0.00105 132 3PX -0.01439 -0.00007 -0.00052 -0.00008 -0.00101 133 3PY 0.00115 0.00005 -0.00050 0.00032 -0.00031 134 3PZ -0.01580 -0.00020 -0.00024 -0.00109 -0.00054 135 4XX 0.00096 -0.00001 0.00000 0.00000 0.00000 136 4YY 0.00028 0.00000 0.00000 0.00004 -0.00007 137 4ZZ -0.00118 -0.00001 0.00003 0.00004 -0.00001 138 4XY -0.00049 0.00002 -0.00002 -0.00003 -0.00002 139 4XZ 0.00014 0.00001 0.00002 -0.00002 0.00011 140 4YZ 0.00003 -0.00001 -0.00004 0.00000 -0.00010 141 19 O 1S -0.00270 -0.00013 0.00023 0.00055 -0.00003 142 2S 0.00771 0.00053 -0.00026 -0.00102 0.00016 143 2PX -0.01109 0.00269 -0.00052 -0.00373 0.00199 144 2PY -0.00944 -0.00040 -0.00072 -0.00118 0.00006 145 2PZ -0.04171 0.00201 -0.00105 -0.00490 0.00231 146 3S 0.00973 0.00095 -0.00009 -0.00206 -0.00025 147 3PX -0.01066 0.00203 -0.00013 -0.00316 0.00175 148 3PY -0.00951 -0.00038 -0.00055 -0.00072 0.00042 149 3PZ -0.03163 0.00158 -0.00049 -0.00412 0.00240 150 4XX -0.00011 -0.00003 -0.00010 0.00012 -0.00014 151 4YY 0.00097 0.00001 0.00006 0.00005 0.00002 152 4ZZ -0.00026 -0.00001 0.00004 -0.00003 0.00017 153 4XY 0.00028 -0.00013 0.00002 0.00013 -0.00006 154 4XZ -0.00109 -0.00007 -0.00004 0.00007 -0.00003 155 4YZ 0.00113 -0.00008 0.00008 0.00014 -0.00004 156 20 C 1S -0.00517 -0.00066 -0.00014 -0.00095 0.00079 157 2S 0.01225 0.00061 -0.00023 0.00085 -0.00130 158 2PX 0.01200 -0.00165 -0.00236 0.00518 -0.00519 159 2PY 0.00316 0.00002 -0.00062 0.00172 -0.00095 160 2PZ 0.01785 -0.00129 -0.00245 0.00541 -0.00558 161 3S 0.01342 -0.00039 -0.00240 0.00309 -0.00198 162 3PX 0.01601 -0.00034 -0.00145 0.00328 -0.00443 163 3PY 0.00732 0.00002 0.00041 0.00110 -0.00221 164 3PZ 0.01212 -0.00117 -0.00168 0.00336 -0.00331 165 4XX 0.00141 -0.00008 -0.00002 0.00039 -0.00020 166 4YY 0.00071 0.00003 0.00011 -0.00018 0.00003 167 4ZZ -0.00319 0.00001 -0.00006 -0.00014 0.00015 168 4XY -0.00274 -0.00002 0.00005 0.00003 -0.00003 169 4XZ -0.00185 -0.00020 -0.00009 0.00035 -0.00013 170 4YZ -0.00278 -0.00003 -0.00001 -0.00005 -0.00006 171 21 H 1S 0.00263 0.00069 0.00042 -0.00093 0.00115 172 2S -0.00039 0.00070 0.00074 -0.00247 0.00310 173 22 C 1S -0.00504 -0.00006 -0.00009 0.00010 0.00001 174 2S 0.00988 0.00021 0.00011 -0.00029 -0.00018 175 2PX 0.04930 -0.00010 -0.00019 0.00115 -0.00040 176 2PY -0.00031 0.00040 0.00065 -0.00164 0.00093 177 2PZ 0.04848 0.00031 -0.00022 0.00114 0.00042 178 3S 0.02589 0.00075 0.00166 -0.00072 -0.00095 179 3PX 0.03717 -0.00007 -0.00038 0.00053 -0.00035 180 3PY -0.01057 0.00014 0.00091 -0.00069 -0.00045 181 3PZ 0.03471 0.00036 0.00019 0.00076 -0.00053 182 4XX 0.00121 0.00002 0.00001 0.00007 0.00013 183 4YY 0.00057 0.00000 -0.00002 0.00000 -0.00010 184 4ZZ -0.00225 -0.00002 0.00001 -0.00008 0.00011 185 4XY 0.00014 -0.00009 -0.00010 0.00027 -0.00032 186 4XZ 0.00079 0.00003 0.00008 -0.00007 0.00032 187 4YZ 0.00062 -0.00009 -0.00011 0.00029 -0.00035 188 23 H 1S -0.00929 -0.00039 -0.00036 0.00072 -0.00146 189 2S -0.01865 -0.00061 -0.00045 0.00125 -0.00249 46 47 48 49 50 46 4XZ 0.00070 47 4YZ -0.00036 0.00133 48 5 C 1S 0.00189 0.00475 2.05517 49 2S -0.00380 -0.00878 -0.05943 0.32317 50 2PX -0.00862 0.00519 0.00083 0.00632 0.35993 51 2PY 0.00418 -0.00228 -0.00258 -0.00130 -0.01402 52 2PZ -0.00360 -0.00841 -0.00441 0.01066 -0.03382 53 3S -0.00087 -0.01073 -0.20445 0.29255 -0.05709 54 3PX -0.00450 0.00186 0.00418 -0.00218 0.18735 55 3PY 0.00020 -0.00055 0.00975 0.00723 0.02973 56 3PZ -0.00251 -0.00323 0.00874 -0.01517 0.04675 57 4XX 0.00015 0.00055 -0.01219 -0.01140 0.00059 58 4YY 0.00047 -0.00035 -0.01817 0.00144 -0.00402 59 4ZZ -0.00039 0.00029 -0.01332 -0.00799 0.00183 60 4XY 0.00021 0.00001 0.00134 -0.00303 -0.00844 61 4XZ 0.00031 -0.00030 0.00254 -0.00564 -0.00235 62 4YZ -0.00003 0.00041 0.00138 -0.00309 0.00335 63 6 H 1S 0.00270 -0.00523 -0.05970 0.11309 -0.03699 64 2S 0.00334 -0.00306 -0.01327 0.02695 -0.02515 65 7 C 1S 0.00007 0.00013 -0.00187 0.00452 0.00289 66 2S -0.00011 -0.00062 0.00486 -0.00924 -0.01169 67 2PX -0.00010 0.00126 -0.00268 0.01217 0.01585 68 2PY 0.00049 -0.00002 0.00986 -0.02594 -0.02942 69 2PZ -0.00046 -0.00076 0.00286 -0.00840 -0.00832 70 3S -0.00074 -0.00090 -0.00389 -0.01093 0.01759 71 3PX -0.00013 0.00146 0.00100 0.00566 0.01494 72 3PY 0.00068 0.00001 0.00654 -0.02138 -0.01648 73 3PZ -0.00024 -0.00076 -0.00050 -0.00556 -0.00329 74 4XX -0.00004 0.00012 0.00020 -0.00051 0.00289 75 4YY 0.00000 -0.00009 -0.00053 0.00086 -0.00021 76 4ZZ 0.00002 0.00009 -0.00032 0.00078 -0.00140 77 4XY 0.00017 -0.00022 0.00129 -0.00291 -0.00461 78 4XZ 0.00000 -0.00008 -0.00019 0.00071 0.00101 79 4YZ -0.00012 0.00017 -0.00090 0.00179 0.00474 80 8 H 1S -0.00002 0.00066 -0.00400 0.01065 0.00790 81 2S 0.00000 0.00108 -0.00548 0.01188 0.00430 82 9 H 1S -0.00066 0.00074 -0.00203 0.00887 0.02409 83 2S -0.00072 0.00086 -0.00284 0.00870 0.03115 84 10 C 1S 0.00102 -0.00091 0.01250 -0.02354 -0.04268 85 2S -0.00218 0.00193 -0.02433 0.03980 0.08671 86 2PX 0.00556 -0.00336 0.05303 -0.11359 -0.14638 87 2PY -0.00178 0.00224 -0.02379 0.05004 0.09916 88 2PZ -0.00450 0.00243 -0.03925 0.07934 0.13832 89 3S -0.00315 0.00360 0.00929 0.01815 0.08627 90 3PX 0.00319 -0.00271 0.00931 -0.03451 -0.08046 91 3PY -0.00096 0.00219 -0.00488 0.00854 0.05486 92 3PZ -0.00235 0.00141 -0.00595 0.02440 0.07526 93 4XX 0.00019 0.00001 -0.00213 0.00318 -0.00624 94 4YY 0.00009 -0.00004 0.00069 -0.00219 -0.00193 95 4ZZ -0.00016 -0.00019 -0.00060 0.00059 0.00418 96 4XY 0.00013 -0.00004 0.00337 -0.00623 -0.00483 97 4XZ 0.00031 0.00009 0.00443 -0.00883 -0.00638 98 4YZ -0.00016 0.00002 -0.00256 0.00459 0.00613 99 11 H 1S 0.00071 -0.00061 0.00832 -0.01858 -0.01156 100 2S 0.00032 -0.00189 0.01288 -0.02369 -0.00275 101 12 H 1S 0.00165 -0.00019 0.00792 -0.02369 -0.02677 102 2S 0.00261 -0.00062 0.01211 -0.03000 -0.06962 103 13 H 1S 0.00000 -0.00763 -0.00731 0.01725 -0.00229 104 2S -0.00043 -0.00811 -0.01236 0.02532 -0.00662 105 14 H 1S -0.00807 0.01184 0.01297 -0.02823 0.01430 106 2S -0.00591 0.01138 0.01894 -0.03426 0.03410 107 15 C 1S -0.00019 0.00006 0.00025 0.00026 0.00136 108 2S 0.00028 -0.00022 -0.00006 0.00034 -0.00336 109 2PX 0.00026 -0.00010 -0.00108 0.00207 -0.00739 110 2PY 0.00022 -0.00022 -0.00068 0.00108 -0.00750 111 2PZ 0.00001 -0.00046 0.00007 0.00004 0.00723 112 3S 0.00058 -0.00051 -0.00128 -0.00122 -0.01088 113 3PX 0.00011 0.00032 -0.00068 -0.00013 -0.00126 114 3PY 0.00012 0.00010 -0.00003 -0.00068 -0.00934 115 3PZ -0.00011 -0.00055 0.00106 -0.00181 0.01789 116 4XX 0.00000 0.00003 0.00048 -0.00042 0.00238 117 4YY -0.00001 0.00001 0.00013 -0.00008 -0.00002 118 4ZZ 0.00001 0.00000 -0.00039 0.00057 -0.00261 119 4XY 0.00000 0.00005 0.00036 -0.00076 0.00255 120 4XZ -0.00001 0.00002 0.00011 -0.00007 0.00005 121 4YZ -0.00002 0.00005 0.00054 -0.00090 0.00280 122 16 H 1S -0.00013 0.00012 0.00160 -0.00198 0.01043 123 2S -0.00034 0.00039 0.00238 -0.00252 0.02211 124 17 H 1S 0.00018 -0.00016 -0.00138 0.00168 -0.00775 125 2S 0.00007 0.00057 -0.00282 0.00407 -0.02170 126 18 O 1S 0.00006 0.00017 -0.00019 -0.00114 0.00169 127 2S -0.00002 -0.00023 0.00003 0.00175 -0.00715 128 2PX -0.00016 -0.00106 -0.00138 0.00858 -0.00724 129 2PY 0.00004 0.00002 0.00004 0.00065 -0.00414 130 2PZ -0.00029 -0.00063 -0.00020 0.00558 0.00811 131 3S -0.00055 -0.00136 0.00213 0.00638 -0.00236 132 3PX -0.00023 -0.00104 -0.00124 0.00944 -0.00688 133 3PY -0.00013 -0.00028 0.00053 0.00104 0.00006 134 3PZ -0.00033 -0.00033 -0.00087 0.00632 0.00492 135 4XX 0.00004 0.00002 0.00024 -0.00066 0.00021 136 4YY 0.00005 0.00002 -0.00017 -0.00029 -0.00086 137 4ZZ 0.00003 0.00005 -0.00040 0.00017 -0.00180 138 4XY 0.00000 -0.00006 0.00005 0.00030 0.00024 139 4XZ 0.00000 0.00004 0.00005 -0.00014 0.00062 140 4YZ 0.00003 -0.00002 0.00001 0.00008 -0.00079 141 19 O 1S 0.00001 -0.00002 -0.00086 0.00348 -0.00872 142 2S 0.00007 -0.00012 0.00224 -0.00650 0.01882 143 2PX 0.00001 0.00046 0.01185 -0.02130 0.07646 144 2PY -0.00039 -0.00013 0.00215 -0.00271 0.00690 145 2PZ 0.00007 0.00004 0.01175 -0.01620 0.06912 146 3S -0.00072 0.00075 0.00144 -0.01676 0.05073 147 3PX -0.00043 0.00078 0.00828 -0.01903 0.06638 148 3PY -0.00019 -0.00010 0.00122 0.00007 0.00043 149 3PZ -0.00030 0.00005 0.00998 -0.01248 0.06015 150 4XX 0.00015 -0.00005 -0.00002 0.00011 -0.00361 151 4YY 0.00002 -0.00006 -0.00011 0.00102 -0.00006 152 4ZZ -0.00011 0.00002 0.00018 0.00085 0.00105 153 4XY -0.00002 -0.00005 -0.00045 0.00109 -0.00311 154 4XZ 0.00006 0.00001 -0.00021 0.00075 -0.00244 155 4YZ -0.00004 0.00002 -0.00044 0.00075 -0.00161 156 20 C 1S -0.00040 0.00017 -0.00147 0.00182 0.01366 157 2S 0.00101 -0.00015 0.00120 -0.01430 -0.02008 158 2PX 0.00317 -0.00097 -0.00631 0.00720 -0.10792 159 2PY 0.00036 0.00002 0.00004 -0.00339 -0.03204 160 2PZ 0.00468 -0.00106 -0.01080 0.01514 -0.10705 161 3S 0.00130 -0.00222 0.01521 0.00285 -0.05570 162 3PX 0.00201 0.00020 0.00393 -0.00876 -0.05403 163 3PY 0.00109 0.00055 0.00195 -0.00948 -0.03171 164 3PZ 0.00287 -0.00174 -0.00016 0.01057 -0.07630 165 4XX 0.00002 0.00005 -0.00156 0.00290 -0.00342 166 4YY -0.00003 -0.00002 0.00014 -0.00121 0.00213 167 4ZZ -0.00001 0.00002 -0.00017 -0.00024 0.00024 168 4XY 0.00002 -0.00003 -0.00075 0.00183 -0.00244 169 4XZ 0.00009 -0.00003 -0.00158 0.00366 -0.00738 170 4YZ 0.00006 -0.00005 -0.00090 0.00218 -0.00148 171 21 H 1S -0.00101 0.00019 0.00679 -0.01582 0.01705 172 2S -0.00160 -0.00007 0.00741 -0.01332 0.04582 173 22 C 1S -0.00010 -0.00009 -0.00125 0.00386 -0.00398 174 2S 0.00010 -0.00039 0.00320 -0.00360 0.01065 175 2PX 0.00098 0.00013 0.00537 -0.01634 -0.00171 176 2PY -0.00008 0.00005 0.00259 -0.00594 0.02275 177 2PZ 0.00096 0.00009 0.00612 -0.01544 0.00825 178 3S 0.00082 0.00124 0.00085 -0.02498 0.01082 179 3PX 0.00030 -0.00114 0.00353 -0.00995 0.00226 180 3PY 0.00034 0.00103 -0.00036 -0.00595 -0.00200 181 3PZ 0.00073 0.00091 0.00352 -0.01868 0.00687 182 4XX -0.00005 0.00002 -0.00016 -0.00003 0.00070 183 4YY 0.00004 -0.00007 0.00000 0.00005 -0.00062 184 4ZZ -0.00006 0.00007 -0.00018 0.00085 0.00096 185 4XY 0.00015 -0.00003 -0.00032 0.00024 -0.00565 186 4XZ -0.00004 0.00014 0.00011 -0.00052 0.00240 187 4YZ 0.00021 -0.00004 -0.00055 0.00045 -0.00618 188 23 H 1S 0.00027 -0.00024 -0.00262 0.00593 -0.02057 189 2S 0.00080 0.00035 -0.00401 0.00649 -0.03691 51 52 53 54 55 51 2PY 0.40874 52 2PZ -0.02218 0.38740 53 3S -0.00197 -0.00925 0.31787 54 3PX 0.02392 0.03755 -0.03828 0.11483 55 3PY 0.13853 -0.00263 -0.01284 0.02643 0.06069 56 3PZ 0.00757 0.17822 -0.03446 0.05052 0.00948 57 4XX -0.00677 -0.00935 -0.00907 -0.00211 -0.00270 58 4YY 0.02139 -0.00294 0.00397 -0.00050 0.00646 59 4ZZ -0.00895 0.00876 -0.00871 0.00204 -0.00220 60 4XY -0.00337 0.00299 -0.00148 -0.00372 -0.00225 61 4XZ 0.00557 0.00254 -0.00417 0.00028 0.00184 62 4YZ -0.00091 -0.01143 -0.00280 -0.00021 -0.00008 63 6 H 1S 0.26255 -0.02383 0.11351 -0.00301 0.08676 64 2S 0.24076 -0.00302 0.03022 0.00732 0.07559 65 7 C 1S -0.00978 -0.00497 0.00068 0.00077 -0.00307 66 2S 0.01892 0.01166 -0.00690 -0.00472 0.00891 67 2PX -0.00678 -0.01117 -0.01444 0.01780 0.02388 68 2PY 0.03479 0.01200 -0.02605 -0.01865 0.01200 69 2PZ 0.00533 0.00900 -0.01330 -0.00817 -0.00980 70 3S 0.08171 0.03870 -0.01258 0.01989 0.03098 71 3PX -0.00183 -0.01232 -0.01098 0.01333 0.01264 72 3PY 0.05322 0.01644 -0.01853 -0.00366 0.01606 73 3PZ 0.00790 0.00946 -0.00913 -0.00398 -0.00080 74 4XX 0.00128 0.00231 -0.00104 0.00343 0.00004 75 4YY -0.00202 -0.00245 0.00050 -0.00164 -0.00048 76 4ZZ -0.00089 -0.00142 0.00066 -0.00144 0.00039 77 4XY 0.00393 0.00429 -0.00102 -0.00231 0.00007 78 4XZ -0.00055 -0.00065 0.00037 0.00103 0.00076 79 4YZ -0.00235 -0.00258 0.00232 0.00202 -0.00063 80 8 H 1S -0.01044 -0.01464 0.01527 0.00232 0.00398 81 2S -0.02107 -0.02894 0.01542 -0.00668 0.00028 82 9 H 1S -0.00484 -0.00173 -0.00850 0.02234 0.01113 83 2S -0.01345 -0.00251 -0.00446 0.02866 0.00361 84 10 C 1S 0.02955 0.03885 0.00126 -0.00287 0.00512 85 2S -0.05425 -0.07989 0.01334 0.01512 -0.01521 86 2PX 0.10205 0.15101 -0.07876 -0.05754 0.01085 87 2PY -0.03150 -0.05994 0.02986 0.04475 -0.00973 88 2PZ -0.06943 -0.09258 0.08443 0.04041 -0.01903 89 3S -0.11298 -0.09947 -0.01829 0.00014 -0.02644 90 3PX 0.05040 0.07012 -0.01307 -0.03324 0.00302 91 3PY 0.00411 -0.02521 -0.00186 0.02702 -0.00012 92 3PZ -0.03302 -0.03485 0.01829 0.02580 -0.00352 93 4XX -0.00424 -0.00682 0.00596 -0.00534 -0.00288 94 4YY 0.01004 0.00170 -0.00174 0.00023 0.00372 95 4ZZ -0.00135 0.01000 -0.00250 0.00432 0.00064 96 4XY -0.00287 0.00612 -0.00431 -0.00260 -0.00260 97 4XZ 0.00589 0.00120 -0.00706 -0.00299 0.00083 98 4YZ 0.00226 -0.00225 0.00450 0.00275 0.00152 99 11 H 1S 0.00244 0.03483 -0.04269 0.00431 0.00251 100 2S 0.01108 0.08425 -0.04928 0.02143 0.00951 101 12 H 1S 0.00441 0.00954 -0.00775 -0.02681 -0.01402 102 2S 0.00603 0.00576 0.00112 -0.04481 -0.01816 103 13 H 1S -0.01459 0.03408 0.03849 -0.00274 -0.00556 104 2S -0.03008 0.07006 0.04647 -0.00109 -0.01425 105 14 H 1S 0.00411 -0.04329 -0.05145 -0.00239 0.00752 106 2S 0.00000 -0.09303 -0.05498 -0.00048 0.00843 107 15 C 1S -0.00015 0.00016 -0.00419 0.00010 0.00055 108 2S -0.00054 0.00018 0.00366 0.00106 0.00171 109 2PX -0.00091 -0.00237 0.01183 0.00104 0.00002 110 2PY 0.00107 -0.00084 0.00685 -0.00035 0.00551 111 2PZ 0.00215 0.00456 0.00597 0.00526 -0.00624 112 3S 0.00004 -0.00053 0.00441 -0.00166 0.00134 113 3PX -0.00021 -0.00392 -0.00239 0.00022 0.00342 114 3PY -0.00262 -0.00551 -0.00406 -0.00577 0.00180 115 3PZ 0.00420 0.01282 -0.01248 0.01009 0.00613 116 4XX 0.00028 0.00103 -0.00389 0.00120 0.00207 117 4YY 0.00012 0.00030 -0.00108 -0.00036 0.00031 118 4ZZ -0.00066 -0.00122 0.00517 -0.00102 -0.00270 119 4XY 0.00083 0.00134 -0.00118 0.00217 0.00107 120 4XZ -0.00024 0.00013 -0.00127 -0.00026 0.00014 121 4YZ 0.00054 0.00144 -0.00447 0.00182 0.00117 122 16 H 1S 0.00156 0.00437 -0.01719 0.00330 0.00794 123 2S 0.00338 0.00787 -0.02993 0.00811 0.01448 124 17 H 1S -0.00188 -0.00413 0.01932 -0.00153 -0.01077 125 2S -0.00691 -0.01857 0.03522 -0.01105 -0.02147 126 18 O 1S 0.00106 0.00057 0.00667 0.00085 -0.00316 127 2S -0.00298 -0.00535 -0.01636 -0.00403 0.00709 128 2PX -0.00761 -0.00554 -0.01201 -0.01226 0.01427 129 2PY -0.00760 -0.00339 -0.01208 -0.00639 -0.00170 130 2PZ 0.00585 0.00565 -0.00817 -0.00380 0.01309 131 3S -0.00660 0.01287 -0.01708 -0.00192 0.00793 132 3PX -0.00747 -0.00100 -0.00383 -0.01131 0.00916 133 3PY -0.00706 0.00142 -0.00923 -0.00302 -0.00092 134 3PZ 0.00343 0.00112 -0.00686 -0.00571 0.01147 135 4XX 0.00022 -0.00014 -0.00102 0.00048 0.00015 136 4YY -0.00009 -0.00120 -0.00025 -0.00062 -0.00008 137 4ZZ -0.00054 -0.00166 0.00127 -0.00159 -0.00068 138 4XY 0.00011 0.00040 -0.00057 0.00002 0.00044 139 4XZ 0.00026 0.00041 0.00010 0.00076 -0.00008 140 4YZ -0.00033 -0.00059 -0.00013 -0.00066 0.00020 141 19 O 1S -0.00063 -0.00199 -0.00108 -0.00056 0.00514 142 2S 0.00084 0.00621 0.00915 0.00306 -0.01311 143 2PX 0.01691 0.03522 -0.07254 0.05133 0.03421 144 2PY -0.00369 0.00323 -0.03659 -0.01294 -0.00791 145 2PZ 0.01997 0.04094 -0.12232 0.04063 0.05975 146 3S 0.00541 0.00302 -0.01437 0.01289 -0.01031 147 3PX 0.01535 0.02834 -0.06252 0.04292 0.02953 148 3PY -0.00447 0.00370 -0.02154 -0.01031 -0.00635 149 3PZ 0.01975 0.04050 -0.08923 0.03625 0.04459 150 4XX -0.00141 -0.00196 -0.00039 -0.00204 -0.00030 151 4YY 0.00088 0.00052 0.00297 0.00123 0.00072 152 4ZZ -0.00005 0.00179 0.00103 0.00104 -0.00026 153 4XY -0.00056 -0.00081 0.00252 -0.00224 -0.00113 154 4XZ -0.00031 -0.00115 -0.00002 -0.00175 0.00020 155 4YZ 0.00010 -0.00113 0.00449 -0.00101 -0.00181 156 20 C 1S 0.00684 0.00688 0.00716 -0.00111 0.00261 157 2S -0.00734 -0.01360 -0.00410 -0.00113 -0.00630 158 2PX -0.04569 -0.07681 0.00957 -0.06683 -0.02030 159 2PY -0.02356 -0.01698 -0.00176 -0.01519 -0.00174 160 2PZ -0.03460 -0.08740 0.05187 -0.07061 -0.03136 161 3S -0.05145 -0.00670 0.02032 -0.02122 -0.02145 162 3PX -0.02834 -0.06206 -0.00296 -0.03637 -0.01164 163 3PY 0.01020 -0.03238 -0.00294 -0.02223 -0.00018 164 3PZ -0.02508 -0.03970 0.03069 -0.04599 -0.01933 165 4XX -0.00279 -0.00655 0.00838 -0.00322 -0.00323 166 4YY 0.00334 0.00171 -0.00304 0.00146 0.00141 167 4ZZ -0.00073 0.00275 -0.00392 0.00022 0.00186 168 4XY 0.00112 -0.00236 0.00020 -0.00169 0.00191 169 4XZ -0.00300 -0.00460 0.00519 -0.00548 -0.00236 170 4YZ 0.00141 -0.00159 0.00187 -0.00266 0.00051 171 21 H 1S -0.00024 0.02379 -0.03259 0.02260 0.01162 172 2S 0.01008 0.05279 -0.03936 0.04219 0.01805 173 22 C 1S -0.00598 -0.00303 0.00097 -0.00329 -0.00030 174 2S 0.00960 0.00922 -0.00736 0.00825 0.00323 175 2PX 0.00607 0.00329 0.00712 0.01411 -0.01320 176 2PY 0.02095 0.01508 -0.00907 0.01745 -0.00080 177 2PZ 0.00661 0.00789 -0.00978 0.02762 -0.00949 178 3S 0.05312 -0.00591 -0.02211 0.00932 0.00882 179 3PX 0.00635 0.02213 0.00108 0.01304 -0.00606 180 3PY 0.01889 -0.01446 -0.00965 -0.00726 0.00353 181 3PZ 0.00776 -0.00843 -0.00934 0.01635 -0.00525 182 4XX -0.00029 0.00052 0.00027 0.00108 -0.00072 183 4YY -0.00002 -0.00080 0.00112 -0.00042 -0.00022 184 4ZZ -0.00049 0.00065 -0.00089 0.00009 0.00101 185 4XY -0.00277 -0.00410 0.00044 -0.00363 -0.00123 186 4XZ 0.00128 0.00226 0.00075 0.00256 -0.00086 187 4YZ -0.00234 -0.00476 0.00281 -0.00451 -0.00179 188 23 H 1S -0.01058 -0.01599 0.01055 -0.02227 0.00117 189 2S -0.01930 -0.04086 0.01274 -0.03701 -0.00149 56 57 58 59 60 56 3PZ 0.10191 57 4XX -0.00364 0.00135 58 4YY -0.00111 -0.00047 0.00180 59 4ZZ 0.00396 0.00016 -0.00075 0.00133 60 4XY -0.00024 0.00013 -0.00021 0.00018 0.00048 61 4XZ 0.00076 -0.00008 0.00035 0.00008 0.00000 62 4YZ -0.00411 0.00041 -0.00018 -0.00004 -0.00023 63 6 H 1S -0.01219 -0.00838 0.01634 -0.00970 -0.00294 64 2S 0.00633 -0.00615 0.01547 -0.00749 -0.00221 65 7 C 1S -0.00549 0.00047 -0.00143 0.00053 0.00093 66 2S 0.01077 -0.00101 0.00324 -0.00125 -0.00173 67 2PX -0.02873 0.00038 -0.00081 0.00175 0.00065 68 2PY 0.01720 -0.00288 0.00805 -0.00211 -0.00626 69 2PZ 0.00672 -0.00090 0.00076 -0.00044 -0.00062 70 3S 0.03878 -0.00246 0.00585 -0.00262 -0.00246 71 3PX -0.01661 -0.00012 0.00013 0.00058 0.00023 72 3PY 0.01299 -0.00215 0.00551 -0.00111 -0.00285 73 3PZ 0.00641 -0.00046 0.00039 0.00007 -0.00043 74 4XX 0.00098 -0.00006 -0.00011 0.00016 0.00021 75 4YY -0.00048 0.00012 0.00008 -0.00010 -0.00028 76 4ZZ -0.00163 0.00012 -0.00024 0.00004 0.00016 77 4XY 0.00234 0.00016 0.00017 -0.00014 0.00009 78 4XZ -0.00093 0.00002 -0.00004 0.00008 0.00002 79 4YZ -0.00069 0.00025 -0.00010 -0.00028 -0.00011 80 8 H 1S -0.00946 0.00158 -0.00149 -0.00042 0.00087 81 2S -0.02043 0.00254 -0.00246 -0.00047 0.00078 82 9 H 1S -0.01168 -0.00044 -0.00103 0.00158 0.00091 83 2S -0.01171 -0.00081 -0.00204 0.00284 0.00120 84 10 C 1S 0.00424 -0.00301 0.00152 -0.00045 0.00269 85 2S -0.01547 0.00484 -0.00336 -0.00021 -0.00520 86 2PX 0.05667 0.00690 0.00295 -0.00146 0.00477 87 2PY -0.02603 0.00489 -0.00942 0.00200 0.00388 88 2PZ -0.02855 0.00705 -0.00237 -0.01051 -0.00544 89 3S -0.02207 0.00735 -0.00711 0.00067 -0.00478 90 3PX 0.02351 0.00270 0.00232 -0.00186 0.00237 91 3PY -0.00422 0.00268 -0.00354 0.00038 0.00166 92 3PZ -0.00630 0.00351 -0.00166 -0.00397 -0.00262 93 4XX -0.00521 0.00069 -0.00031 -0.00048 0.00024 94 4YY 0.00150 -0.00037 0.00085 -0.00031 -0.00021 95 4ZZ 0.00519 -0.00048 -0.00037 0.00078 0.00019 96 4XY 0.00307 0.00041 -0.00026 0.00010 0.00020 97 4XZ 0.00034 0.00046 0.00015 0.00002 0.00020 98 4YZ -0.00026 0.00011 0.00014 -0.00047 -0.00025 99 11 H 1S 0.01825 -0.00256 -0.00269 0.00791 0.00211 100 2S 0.04039 -0.00468 -0.00208 0.00849 0.00253 101 12 H 1S 0.00318 0.00908 -0.00247 -0.00320 0.00111 102 2S -0.00989 0.00752 -0.00184 -0.00276 0.00255 103 13 H 1S 0.02945 -0.00002 -0.00252 0.00058 -0.00017 104 2S 0.04530 -0.00089 -0.00366 0.00156 0.00008 105 14 H 1S -0.02121 0.00322 -0.00541 0.00600 -0.00051 106 2S -0.03908 0.00475 -0.00514 0.00363 -0.00147 107 15 C 1S 0.00091 0.00019 0.00011 -0.00013 -0.00001 108 2S -0.00438 -0.00027 -0.00014 0.00063 -0.00017 109 2PX -0.01204 -0.00069 0.00013 0.00055 -0.00015 110 2PY -0.00634 -0.00041 0.00016 0.00011 0.00030 111 2PZ 0.00580 -0.00039 0.00021 0.00007 -0.00034 112 3S -0.00770 -0.00040 0.00008 0.00088 -0.00014 113 3PX -0.00316 0.00035 0.00019 -0.00033 -0.00001 114 3PY -0.00554 0.00022 -0.00015 0.00015 0.00014 115 3PZ 0.01234 -0.00006 0.00018 0.00030 -0.00058 116 4XX 0.00178 0.00025 -0.00003 -0.00006 -0.00003 117 4YY 0.00057 -0.00005 0.00003 0.00001 0.00004 118 4ZZ -0.00227 -0.00018 -0.00001 0.00000 0.00003 119 4XY 0.00122 0.00006 -0.00002 0.00004 0.00001 120 4XZ 0.00085 0.00007 -0.00001 -0.00002 0.00003 121 4YZ 0.00203 0.00014 -0.00005 0.00007 -0.00003 122 16 H 1S 0.01004 0.00089 -0.00014 -0.00027 -0.00012 123 2S 0.01801 0.00148 0.00005 -0.00087 -0.00028 124 17 H 1S -0.00686 -0.00064 -0.00001 0.00019 0.00000 125 2S -0.01680 -0.00053 -0.00024 -0.00051 0.00061 126 18 O 1S 0.00068 -0.00009 -0.00007 -0.00017 0.00011 127 2S -0.00510 0.00031 0.00009 0.00039 -0.00025 128 2PX -0.00720 0.00067 0.00003 -0.00016 -0.00121 129 2PY -0.00691 0.00026 -0.00071 0.00071 -0.00066 130 2PZ 0.01261 -0.00002 0.00107 -0.00087 -0.00055 131 3S 0.00882 -0.00036 -0.00018 0.00073 -0.00031 132 3PX -0.00293 0.00025 0.00004 -0.00040 -0.00090 133 3PY -0.00236 0.00006 -0.00073 0.00084 -0.00058 134 3PZ 0.00746 0.00007 0.00081 -0.00100 -0.00051 135 4XX -0.00004 0.00006 0.00000 0.00007 0.00002 136 4YY -0.00132 0.00002 -0.00001 0.00004 -0.00003 137 4ZZ -0.00120 0.00004 0.00001 -0.00011 0.00003 138 4XY 0.00031 -0.00001 0.00003 -0.00002 -0.00002 139 4XZ 0.00043 0.00000 0.00001 -0.00001 0.00003 140 4YZ -0.00039 0.00005 0.00000 0.00002 -0.00001 141 19 O 1S -0.00589 -0.00014 0.00030 0.00013 0.00009 142 2S 0.01138 0.00041 -0.00063 -0.00025 -0.00031 143 2PX 0.04480 0.00489 -0.00105 0.00019 -0.00141 144 2PY 0.02234 0.00060 -0.00025 -0.00007 -0.00008 145 2PZ 0.05637 0.00346 0.00007 0.00117 -0.00060 146 3S 0.02352 0.00009 -0.00065 0.00050 -0.00094 147 3PX 0.03649 0.00299 -0.00056 0.00051 -0.00124 148 3PY 0.01454 0.00033 -0.00010 -0.00027 0.00015 149 3PZ 0.04906 0.00237 0.00022 0.00048 -0.00066 150 4XX -0.00148 0.00029 -0.00011 -0.00001 0.00009 151 4YY -0.00117 -0.00013 0.00008 -0.00001 -0.00002 152 4ZZ 0.00072 -0.00015 0.00000 -0.00001 -0.00003 153 4XY -0.00149 -0.00021 0.00003 0.00002 0.00002 154 4XZ -0.00079 0.00005 0.00005 -0.00008 0.00007 155 4YZ -0.00153 -0.00018 0.00005 -0.00011 0.00001 156 20 C 1S 0.00669 -0.00119 0.00031 -0.00079 -0.00025 157 2S -0.01097 0.00220 -0.00170 0.00089 0.00108 158 2PX -0.06164 0.00280 -0.00228 0.00195 0.00260 159 2PY -0.02889 0.00257 -0.00277 0.00189 -0.00084 160 2PZ -0.06450 0.00456 -0.00087 -0.00147 0.00274 161 3S -0.02107 0.00229 -0.00371 0.00149 0.00193 162 3PX -0.04390 0.00299 -0.00215 0.00160 0.00122 163 3PY -0.02390 0.00194 0.00008 -0.00042 -0.00012 164 3PZ -0.03742 0.00216 -0.00093 -0.00009 0.00190 165 4XX -0.00527 -0.00011 -0.00002 -0.00015 -0.00005 166 4YY 0.00200 -0.00011 0.00018 0.00004 -0.00003 167 4ZZ 0.00185 0.00018 -0.00005 0.00002 0.00000 168 4XY -0.00186 -0.00002 0.00010 -0.00014 -0.00002 169 4XZ -0.00373 -0.00011 0.00004 -0.00022 0.00016 170 4YZ 0.00001 0.00004 0.00019 -0.00036 -0.00002 171 21 H 1S 0.00881 0.00020 -0.00171 0.00265 -0.00062 172 2S 0.03070 -0.00136 -0.00082 0.00290 -0.00087 173 22 C 1S -0.00403 0.00028 -0.00028 -0.00013 -0.00035 174 2S 0.00922 -0.00063 0.00069 0.00050 0.00033 175 2PX 0.00075 -0.00025 -0.00034 0.00271 0.00141 176 2PY 0.02611 -0.00114 0.00144 -0.00128 0.00105 177 2PZ 0.00062 0.00002 -0.00043 0.00302 0.00091 178 3S 0.00553 -0.00036 0.00236 0.00044 0.00033 179 3PX 0.00965 -0.00088 -0.00035 0.00259 0.00053 180 3PY 0.00053 0.00054 0.00129 -0.00181 0.00017 181 3PZ -0.00743 0.00063 -0.00040 0.00207 0.00059 182 4XX -0.00014 -0.00006 -0.00006 0.00011 -0.00006 183 4YY -0.00028 0.00004 0.00000 -0.00004 0.00004 184 4ZZ 0.00051 0.00004 0.00000 -0.00007 -0.00007 185 4XY -0.00344 0.00017 -0.00013 0.00007 0.00010 186 4XZ 0.00211 -0.00011 0.00006 -0.00004 0.00009 187 4YZ -0.00383 0.00022 -0.00008 -0.00005 0.00013 188 23 H 1S -0.01499 0.00075 -0.00032 -0.00040 -0.00020 189 2S -0.03040 0.00213 -0.00059 -0.00141 0.00002 61 62 63 64 65 61 4XZ 0.00093 62 4YZ -0.00006 0.00070 63 6 H 1S 0.00195 -0.00193 0.21686 64 2S 0.00327 -0.00199 0.17350 0.16206 65 7 C 1S 0.00006 -0.00064 -0.00751 -0.00960 2.05115 66 2S -0.00013 0.00122 0.01490 0.01944 -0.05361 67 2PX 0.00150 -0.00066 -0.00383 -0.01758 -0.00133 68 2PY 0.00190 0.00405 0.03613 0.05991 0.00127 69 2PZ -0.00116 0.00038 0.00232 0.01231 0.00062 70 3S -0.00095 0.00080 0.04960 0.05419 -0.19024 71 3PX 0.00058 -0.00034 -0.00016 -0.00510 0.00149 72 3PY 0.00258 0.00139 0.03676 0.04907 -0.00041 73 3PZ -0.00070 -0.00007 0.00311 0.00670 0.00095 74 4XX 0.00011 -0.00009 -0.00025 0.00000 -0.01674 75 4YY -0.00025 0.00020 -0.00015 0.00024 -0.01539 76 4ZZ 0.00001 -0.00013 -0.00080 -0.00220 -0.01741 77 4XY 0.00011 -0.00019 0.00173 0.00267 0.00110 78 4XZ 0.00009 0.00000 -0.00023 -0.00082 -0.00077 79 4YZ 0.00003 0.00008 -0.00101 -0.00140 -0.00087 80 8 H 1S 0.00004 -0.00047 -0.00678 -0.01828 -0.05206 81 2S 0.00028 -0.00048 -0.01312 -0.02669 -0.00589 82 9 H 1S 0.00023 -0.00040 -0.00591 -0.01372 -0.05153 83 2S 0.00120 -0.00008 -0.01302 -0.01917 -0.00653 84 10 C 1S 0.00424 -0.00254 0.01151 0.01434 0.01053 85 2S -0.00790 0.00490 -0.02258 -0.02536 -0.02063 86 2PX 0.00514 -0.00639 0.02740 0.05563 0.00376 87 2PY -0.00539 -0.00200 -0.03144 -0.05922 0.06331 88 2PZ -0.00063 0.00306 -0.01832 -0.03458 -0.00217 89 3S -0.01018 0.00601 -0.06954 -0.06725 0.00746 90 3PX 0.00209 -0.00362 0.02405 0.03287 0.00181 91 3PY -0.00316 -0.00065 -0.00881 -0.01661 0.01266 92 3PZ 0.00003 0.00136 -0.01576 -0.02000 -0.00170 93 4XX 0.00000 0.00003 -0.00126 -0.00309 0.00223 94 4YY 0.00028 0.00005 0.00663 0.00729 -0.00706 95 4ZZ -0.00015 -0.00036 -0.00218 -0.00200 0.00202 96 4XY 0.00005 -0.00015 -0.00399 -0.00168 0.00025 97 4XZ 0.00022 -0.00004 0.00081 0.00266 0.00007 98 4YZ 0.00008 0.00003 0.00280 0.00136 -0.00015 99 11 H 1S -0.00375 -0.00098 -0.01339 -0.00887 0.00778 100 2S -0.00082 -0.00283 -0.01171 -0.00380 0.00888 101 12 H 1S -0.00095 -0.00128 -0.00886 -0.00449 0.00853 102 2S 0.00190 -0.00142 -0.00642 -0.00407 0.01136 103 13 H 1S 0.00004 0.00108 -0.00982 -0.01990 -0.00688 104 2S -0.00012 0.00044 -0.01846 -0.02674 -0.00893 105 14 H 1S -0.00386 0.00430 -0.02240 -0.02783 -0.00066 106 2S -0.00294 0.00652 -0.02605 -0.03238 0.00020 107 15 C 1S -0.00031 0.00002 -0.00015 0.00090 -0.00050 108 2S 0.00102 -0.00002 -0.00015 -0.00368 0.00125 109 2PX 0.00053 0.00008 0.00140 -0.00456 0.00154 110 2PY 0.00031 0.00010 0.00181 -0.00569 -0.00171 111 2PZ 0.00018 -0.00021 0.00151 0.00599 -0.00016 112 3S 0.00215 -0.00004 0.00087 -0.00301 0.00261 113 3PX -0.00071 0.00001 0.00032 -0.00193 -0.00080 114 3PY 0.00032 0.00012 -0.00126 -0.00295 -0.00059 115 3PZ 0.00027 -0.00048 0.00044 0.00366 -0.00061 116 4XX -0.00014 -0.00005 -0.00039 -0.00030 -0.00037 117 4YY -0.00002 0.00000 0.00007 0.00037 0.00012 118 4ZZ 0.00007 0.00003 0.00020 -0.00002 0.00018 119 4XY 0.00008 0.00002 -0.00008 -0.00004 -0.00010 120 4XZ -0.00004 -0.00001 -0.00024 0.00013 -0.00004 121 4YZ 0.00014 0.00000 -0.00044 0.00071 0.00000 122 16 H 1S -0.00054 -0.00019 -0.00156 0.00010 -0.00162 123 2S -0.00200 -0.00042 -0.00164 0.00146 -0.00380 124 17 H 1S 0.00050 0.00011 0.00088 0.00089 0.00091 125 2S -0.00062 0.00069 -0.00006 -0.00076 0.00033 126 18 O 1S -0.00009 0.00002 0.00048 0.00100 0.00064 127 2S 0.00036 0.00004 -0.00140 -0.00281 -0.00176 128 2PX -0.00187 -0.00076 -0.00153 -0.01115 -0.00404 129 2PY 0.00078 -0.00013 -0.00489 -0.00106 0.00155 130 2PZ -0.00320 -0.00079 0.00587 0.00047 -0.00060 131 3S 0.00037 -0.00033 -0.00321 -0.00367 -0.00204 132 3PX -0.00188 -0.00074 -0.00077 -0.00835 -0.00295 133 3PY 0.00088 -0.00014 -0.00495 -0.00213 0.00147 134 3PZ -0.00313 -0.00067 0.00479 -0.00030 -0.00117 135 4XX 0.00015 0.00002 -0.00019 0.00000 0.00011 136 4YY 0.00009 0.00002 -0.00005 -0.00007 -0.00011 137 4ZZ -0.00015 -0.00001 0.00001 -0.00017 -0.00029 138 4XY -0.00009 -0.00003 0.00016 0.00006 -0.00011 139 4XZ -0.00002 0.00000 0.00006 0.00017 -0.00009 140 4YZ 0.00000 -0.00001 -0.00012 -0.00046 0.00007 141 19 O 1S 0.00014 0.00009 0.00148 -0.00442 0.00001 142 2S -0.00020 -0.00022 -0.00291 0.00950 0.00015 143 2PX 0.00081 -0.00046 -0.00807 0.00300 -0.00445 144 2PY -0.00002 -0.00036 -0.00418 0.01899 0.00088 145 2PZ 0.00138 -0.00047 -0.00406 0.00748 -0.00385 146 3S -0.00106 0.00041 -0.00641 0.01509 -0.00038 147 3PX 0.00014 -0.00028 -0.00601 0.00296 -0.00405 148 3PY -0.00035 -0.00038 -0.00280 0.01217 0.00054 149 3PZ 0.00036 -0.00077 -0.00082 0.00935 -0.00406 150 4XX 0.00026 0.00004 -0.00067 -0.00085 0.00023 151 4YY 0.00006 -0.00002 0.00099 -0.00059 0.00008 152 4ZZ -0.00009 -0.00010 0.00020 0.00019 -0.00005 153 4XY 0.00002 -0.00003 0.00043 0.00007 0.00014 154 4XZ -0.00009 0.00001 0.00029 -0.00010 0.00001 155 4YZ -0.00018 0.00001 0.00070 0.00024 0.00000 156 20 C 1S -0.00155 -0.00052 0.00460 0.00459 -0.00147 157 2S 0.00395 0.00126 -0.00898 -0.00760 0.00216 158 2PX 0.00701 0.00284 -0.01794 -0.02731 0.00951 159 2PY 0.00397 -0.00033 -0.01645 -0.02409 0.00004 160 2PZ 0.00337 0.00283 -0.00628 -0.01808 0.00802 161 3S 0.00521 0.00088 -0.02900 -0.03495 0.00835 162 3PX 0.00476 0.00262 -0.01763 -0.02258 0.00685 163 3PY 0.00252 0.00075 0.00557 0.00384 0.00004 164 3PZ 0.00339 0.00109 -0.00599 -0.01396 0.00724 165 4XX -0.00026 0.00014 -0.00001 -0.00158 -0.00010 166 4YY 0.00012 -0.00001 0.00151 0.00241 0.00000 167 4ZZ -0.00011 -0.00014 -0.00081 -0.00073 -0.00047 168 4XY -0.00016 -0.00001 0.00164 0.00011 -0.00011 169 4XZ -0.00023 0.00006 0.00037 -0.00076 0.00025 170 4YZ -0.00047 -0.00005 0.00202 0.00161 -0.00021 171 21 H 1S 0.00335 -0.00055 -0.01030 -0.00798 -0.00066 172 2S 0.00164 -0.00155 -0.00558 0.00027 -0.00224 173 22 C 1S -0.00057 -0.00037 -0.00218 -0.00386 -0.00282 174 2S 0.00100 0.00050 0.00383 0.00688 0.00530 175 2PX 0.00596 0.00158 -0.00336 0.00209 0.00767 176 2PY -0.00141 0.00049 0.01100 0.02253 -0.00346 177 2PZ 0.00630 0.00136 -0.00448 0.00458 0.00189 178 3S 0.00273 0.00138 0.02329 0.03270 0.00796 179 3PX 0.00453 0.00045 -0.00206 0.00228 0.00607 180 3PY -0.00162 0.00028 0.01138 0.01530 -0.00509 181 3PZ 0.00438 0.00126 -0.00384 0.00128 0.00170 182 4XX 0.00016 0.00001 -0.00033 0.00011 -0.00112 183 4YY 0.00005 0.00004 0.00016 -0.00005 0.00020 184 4ZZ -0.00027 -0.00010 -0.00012 -0.00055 -0.00020 185 4XY 0.00028 0.00013 -0.00120 -0.00164 0.00013 186 4XZ -0.00002 0.00001 0.00046 0.00139 0.00002 187 4YZ 0.00017 0.00013 -0.00072 -0.00148 0.00081 188 23 H 1S -0.00072 -0.00014 -0.00262 -0.01114 0.00473 189 2S -0.00160 0.00009 -0.00567 -0.01704 0.00064 66 67 68 69 70 66 2S 0.30652 67 2PX 0.00037 0.39665 68 2PY 0.00120 -0.00231 0.38323 69 2PZ 0.00120 0.00649 0.00315 0.39949 70 3S 0.28652 -0.03196 0.00216 0.02233 0.32376 71 3PX 0.00353 0.18779 -0.00202 0.00484 -0.01638 72 3PY -0.00369 -0.00914 0.17346 -0.00027 0.00063 73 3PZ -0.00435 -0.00084 0.00158 0.17746 0.01083 74 4XX -0.00252 0.00967 -0.00854 0.01360 -0.00065 75 4YY -0.00534 -0.00101 0.01551 0.00045 -0.00522 76 4ZZ -0.00107 -0.00428 -0.01054 -0.01669 -0.00056 77 4XY -0.00207 -0.01297 0.00023 -0.00087 -0.00178 78 4XZ 0.00193 0.01517 -0.00018 -0.00315 0.00069 79 4YZ 0.00158 -0.00097 -0.00023 -0.01424 0.00149 80 8 H 1S 0.10034 -0.02441 -0.08970 -0.25007 0.08369 81 2S 0.02010 -0.02784 -0.07898 -0.23141 0.00271 82 9 H 1S 0.10010 0.23310 -0.08015 0.09900 0.08407 83 2S 0.02099 0.21095 -0.06619 0.08882 0.00464 84 10 C 1S -0.02062 0.00376 -0.06331 -0.00218 0.00746 85 2S 0.03299 -0.00833 0.13055 0.00453 0.01143 86 2PX -0.00833 0.00602 -0.00146 -0.00589 -0.00867 87 2PY -0.13056 0.00144 -0.31634 0.00007 -0.12497 88 2PZ 0.00451 -0.00588 -0.00012 0.00474 0.00616 89 3S 0.01143 -0.00866 0.12498 0.00621 -0.01704 90 3PX -0.00684 -0.00929 0.00028 -0.00198 -0.00592 91 3PY -0.03969 -0.01806 -0.14596 0.00872 -0.02501 92 3PZ 0.00500 0.00159 -0.00362 -0.00563 0.00728 93 4XX -0.00519 0.00022 -0.00784 -0.00090 -0.00731 94 4YY 0.01217 0.00036 0.00836 0.00006 0.01379 95 4ZZ -0.00493 0.00073 -0.00793 0.00003 -0.00395 96 4XY -0.00024 -0.01113 0.00020 -0.00059 -0.00015 97 4XZ -0.00026 -0.00051 0.00091 0.00006 -0.00043 98 4YZ 0.00012 -0.00061 -0.00022 -0.01138 0.00057 99 11 H 1S -0.01967 0.00478 -0.02939 0.02208 -0.02394 100 2S -0.01988 0.01570 -0.05578 0.03787 -0.01484 101 12 H 1S -0.02103 -0.02097 -0.02620 -0.01110 -0.03284 102 2S -0.02444 -0.02964 -0.05047 -0.02455 -0.04055 103 13 H 1S 0.01532 -0.02585 -0.01079 0.02147 0.03825 104 2S 0.02092 -0.04973 -0.01659 0.04420 0.04553 105 14 H 1S 0.00088 -0.00229 0.00122 0.00113 0.00359 106 2S -0.00143 0.00432 0.00129 -0.00463 -0.00101 107 15 C 1S 0.00072 -0.00123 -0.00126 0.00031 0.00435 108 2S -0.00252 0.00340 0.00219 -0.00057 -0.01041 109 2PX -0.00266 0.00328 0.00234 0.00015 -0.01861 110 2PY 0.00229 -0.00573 -0.00213 -0.00242 0.01406 111 2PZ 0.00005 -0.00195 -0.00044 -0.00434 -0.00166 112 3S -0.00512 0.00897 0.00823 -0.00379 -0.01776 113 3PX 0.00210 -0.00120 0.00162 0.00483 0.00293 114 3PY 0.00136 -0.00487 -0.00139 -0.00302 -0.00093 115 3PZ 0.00082 -0.00362 0.00064 -0.00273 0.00636 116 4XX 0.00088 -0.00103 -0.00025 0.00042 0.00336 117 4YY -0.00037 0.00039 -0.00001 0.00033 0.00023 118 4ZZ -0.00042 0.00069 -0.00003 -0.00072 -0.00327 119 4XY -0.00010 0.00034 0.00018 0.00018 0.00169 120 4XZ -0.00002 0.00008 -0.00025 0.00028 0.00121 121 4YZ 0.00018 0.00017 0.00019 -0.00010 -0.00112 122 16 H 1S 0.00346 -0.00433 -0.00059 0.00197 0.01717 123 2S 0.00822 -0.01105 -0.00185 0.00603 0.03356 124 17 H 1S -0.00183 0.00231 0.00000 -0.00341 -0.01360 125 2S -0.00042 0.00177 -0.00444 0.00076 -0.01446 126 18 O 1S -0.00193 0.00414 0.00136 0.00133 -0.00161 127 2S 0.00366 -0.00773 -0.00301 -0.00112 -0.00382 128 2PX 0.01289 -0.01999 -0.00290 -0.00120 0.02143 129 2PY 0.00305 0.00016 0.00235 -0.00320 -0.04256 130 2PZ -0.00016 -0.00692 0.00118 0.00938 0.04315 131 3S 0.01351 -0.03288 -0.00843 -0.01486 0.01909 132 3PX 0.01178 -0.02032 -0.00157 -0.00386 0.02123 133 3PY 0.00235 -0.00210 0.00060 -0.00347 -0.02861 134 3PZ 0.00057 -0.00403 0.00125 0.00927 0.03301 135 4XX -0.00083 0.00175 0.00010 0.00099 -0.00092 136 4YY -0.00040 0.00054 0.00023 0.00054 -0.00337 137 4ZZ -0.00036 0.00021 -0.00013 0.00100 -0.00053 138 4XY 0.00077 -0.00099 -0.00042 -0.00011 0.00079 139 4XZ -0.00010 0.00046 0.00006 0.00004 0.00109 140 4YZ -0.00040 0.00031 -0.00002 0.00041 0.00068 141 19 O 1S 0.00064 -0.00034 -0.00026 -0.00049 -0.00425 142 2S -0.00146 0.00140 0.00007 0.00058 0.01043 143 2PX 0.00827 -0.00959 0.00576 0.00506 0.04163 144 2PY 0.00102 0.00093 -0.00275 -0.00171 -0.01333 145 2PZ 0.00809 -0.00854 0.00255 0.00624 0.03623 146 3S -0.00486 0.00351 0.00364 0.00458 0.01263 147 3PX 0.00661 -0.00789 0.00663 0.00575 0.03330 148 3PY 0.00140 0.00137 -0.00180 -0.00081 -0.00879 149 3PZ 0.00893 -0.00971 0.00194 0.00541 0.03589 150 4XX -0.00036 0.00052 -0.00043 -0.00041 -0.00100 151 4YY 0.00001 0.00017 0.00004 -0.00027 0.00005 152 4ZZ 0.00036 -0.00016 -0.00031 -0.00001 0.00059 153 4XY -0.00018 0.00023 -0.00004 -0.00008 -0.00158 154 4XZ 0.00003 0.00002 -0.00011 0.00004 -0.00062 155 4YZ -0.00002 -0.00014 0.00004 -0.00014 -0.00032 156 20 C 1S 0.00287 -0.00345 0.00187 0.00258 0.00537 157 2S -0.00502 0.00572 -0.00241 -0.00295 -0.00578 158 2PX -0.01924 0.02349 -0.00792 -0.01054 -0.07125 159 2PY -0.00009 -0.00268 0.00006 -0.00059 -0.00956 160 2PZ -0.01750 0.01992 -0.00645 -0.01229 -0.05802 161 3S -0.01223 0.02106 -0.00863 -0.01815 -0.02963 162 3PX -0.01837 0.02170 -0.00264 -0.01077 -0.04832 163 3PY -0.00215 -0.00437 0.00228 -0.00639 -0.01516 164 3PZ -0.01046 0.01416 -0.01071 -0.00846 -0.04247 165 4XX 0.00008 -0.00053 0.00022 -0.00045 -0.00159 166 4YY 0.00020 0.00044 0.00038 0.00045 -0.00019 167 4ZZ 0.00086 -0.00098 -0.00006 0.00082 0.00257 168 4XY 0.00063 -0.00102 -0.00043 -0.00013 0.00072 169 4XZ -0.00036 0.00023 -0.00046 -0.00011 -0.00285 170 4YZ 0.00043 -0.00102 0.00042 0.00011 0.00142 171 21 H 1S 0.00220 -0.00079 -0.00164 0.00356 0.00825 172 2S 0.00626 -0.00145 -0.00417 0.01261 0.02065 173 22 C 1S 0.00430 -0.00907 -0.00138 -0.00461 0.01481 174 2S -0.00872 0.01963 0.00338 0.00879 -0.02928 175 2PX -0.02177 0.02854 0.00154 0.00614 -0.02930 176 2PY 0.00703 -0.01209 -0.00467 -0.00910 0.02633 177 2PZ -0.00371 0.01224 -0.00528 -0.00880 -0.02024 178 3S -0.01999 0.04018 0.00866 0.02998 -0.03597 179 3PX -0.00666 0.00956 -0.00322 0.00130 -0.01621 180 3PY 0.00814 -0.02404 -0.00416 -0.01473 0.01483 181 3PZ -0.01192 0.02450 -0.00400 -0.00553 -0.02303 182 4XX 0.00193 -0.00477 -0.00028 -0.00072 0.00006 183 4YY -0.00096 0.00147 0.00045 -0.00008 -0.00008 184 4ZZ -0.00010 0.00069 0.00045 0.00035 0.00187 185 4XY -0.00022 0.00048 -0.00023 -0.00059 -0.00202 186 4XZ -0.00014 -0.00043 0.00014 0.00087 0.00168 187 4YZ -0.00141 0.00193 -0.00024 0.00061 -0.00454 188 23 H 1S -0.01028 0.01448 0.00276 0.00624 -0.02357 189 2S -0.00562 0.00183 -0.00414 -0.01447 -0.01601 71 72 73 74 75 71 3PX 0.09297 72 3PY -0.00427 0.08647 73 3PZ -0.00154 -0.00038 0.08271 74 4XX 0.00503 -0.00321 0.00536 0.00153 75 4YY -0.00065 0.00595 0.00046 -0.00038 0.00127 76 4ZZ -0.00222 -0.00452 -0.00690 -0.00058 -0.00033 77 4XY -0.00630 0.00086 -0.00023 -0.00036 0.00020 78 4XZ 0.00694 -0.00062 -0.00155 0.00030 -0.00004 79 4YZ -0.00056 -0.00014 -0.00661 -0.00044 -0.00014 80 8 H 1S -0.01208 -0.04104 -0.11151 -0.00846 -0.00539 81 2S -0.01551 -0.03523 -0.09960 -0.00909 -0.00364 82 9 H 1S 0.11312 -0.04158 0.03868 0.01136 -0.00571 83 2S 0.10196 -0.03102 0.03306 0.01195 -0.00453 84 10 C 1S 0.00181 -0.01266 -0.00170 0.00223 -0.00706 85 2S -0.00685 0.03969 0.00501 -0.00519 0.01217 86 2PX -0.00927 0.01805 0.00157 0.00023 0.00036 87 2PY -0.00028 -0.14596 0.00360 0.00784 -0.00836 88 2PZ -0.00195 -0.00874 -0.00564 -0.00090 0.00006 89 3S -0.00593 0.02502 0.00729 -0.00731 0.01379 90 3PX -0.01047 0.00889 0.00134 -0.00034 0.00055 91 3PY -0.00889 -0.06562 0.00596 0.00388 -0.00456 92 3PZ 0.00135 -0.00597 -0.00517 -0.00074 -0.00020 93 4XX -0.00034 -0.00388 -0.00074 0.00007 -0.00014 94 4YY 0.00055 0.00456 -0.00020 -0.00014 -0.00008 95 4ZZ 0.00035 -0.00349 0.00062 0.00032 -0.00021 96 4XY -0.00577 0.00040 -0.00005 -0.00030 0.00009 97 4XZ -0.00070 0.00122 0.00024 -0.00001 0.00009 98 4YZ -0.00027 0.00012 -0.00526 -0.00040 -0.00006 99 11 H 1S 0.00124 -0.01645 0.01655 0.00176 0.00198 100 2S 0.00735 -0.02245 0.02272 0.00410 -0.00145 101 12 H 1S -0.01852 -0.01113 -0.00305 -0.00127 0.00262 102 2S -0.02195 -0.01663 -0.01157 -0.00072 -0.00058 103 13 H 1S -0.02539 -0.01218 0.01191 0.00078 0.00002 104 2S -0.03707 -0.01472 0.02297 0.00153 -0.00021 105 14 H 1S -0.00132 -0.00027 0.00003 -0.00007 -0.00009 106 2S 0.00278 -0.00076 -0.00365 -0.00046 -0.00041 107 15 C 1S -0.00141 -0.00143 0.00029 -0.00013 -0.00003 108 2S 0.00228 0.00414 -0.00004 0.00034 -0.00015 109 2PX 0.00184 0.00675 -0.00225 0.00069 -0.00023 110 2PY -0.00667 -0.00264 -0.00127 -0.00076 -0.00011 111 2PZ -0.00139 0.00023 -0.00602 -0.00068 -0.00005 112 3S 0.00460 0.00903 -0.00191 0.00058 -0.00022 113 3PX -0.00020 0.00048 0.00334 0.00017 0.00021 114 3PY -0.00137 -0.00281 -0.00266 -0.00069 0.00012 115 3PZ -0.00205 -0.00048 0.00139 -0.00120 0.00021 116 4XX -0.00019 -0.00089 0.00137 -0.00018 0.00010 117 4YY -0.00023 -0.00006 0.00035 0.00006 -0.00003 118 4ZZ 0.00056 0.00064 -0.00178 0.00012 -0.00006 119 4XY -0.00040 0.00054 -0.00047 0.00009 -0.00005 120 4XZ -0.00015 -0.00047 0.00038 0.00001 -0.00001 121 4YZ 0.00082 0.00025 -0.00109 0.00013 -0.00003 122 16 H 1S -0.00141 -0.00454 0.00620 -0.00076 0.00041 123 2S -0.00443 -0.00890 0.01147 -0.00152 0.00085 124 17 H 1S 0.00163 0.00300 -0.00783 0.00035 -0.00029 125 2S 0.00158 -0.00017 -0.01054 0.00134 -0.00047 126 18 O 1S 0.00119 0.00393 0.00017 0.00050 -0.00002 127 2S 0.00055 -0.00852 -0.00041 -0.00096 0.00017 128 2PX -0.00147 -0.01610 0.02102 -0.00466 0.00196 129 2PY 0.01662 0.00366 -0.00731 0.00041 0.00047 130 2PZ -0.01326 -0.00754 0.03873 -0.00284 0.00139 131 3S -0.01659 -0.01505 -0.00408 -0.00305 0.00000 132 3PX -0.00606 -0.01186 0.01551 -0.00405 0.00153 133 3PY 0.00980 0.00186 -0.00514 0.00008 0.00027 134 3PZ -0.00803 -0.00798 0.02941 -0.00276 0.00145 135 4XX 0.00107 0.00032 0.00081 0.00026 -0.00006 136 4YY 0.00111 0.00052 -0.00018 0.00005 0.00004 137 4ZZ -0.00004 -0.00003 0.00022 -0.00003 0.00002 138 4XY 0.00006 -0.00081 0.00057 -0.00018 0.00007 139 4XZ -0.00001 0.00009 0.00006 0.00012 -0.00002 140 4YZ -0.00032 -0.00006 0.00145 -0.00002 0.00000 141 19 O 1S 0.00122 -0.00172 -0.00038 -0.00011 0.00001 142 2S -0.00321 0.00463 0.00061 0.00039 -0.00012 143 2PX -0.00472 0.00574 0.00656 -0.00058 0.00045 144 2PY 0.00930 -0.00788 -0.00618 0.00000 0.00020 145 2PZ -0.00174 -0.00518 0.00345 -0.00092 0.00033 146 3S -0.00275 0.00555 0.00331 0.00014 0.00006 147 3PX -0.00322 0.00439 0.00570 -0.00048 0.00042 148 3PY 0.00709 -0.00599 -0.00458 0.00011 0.00023 149 3PZ -0.00270 -0.00393 0.00404 -0.00081 0.00033 150 4XX 0.00015 -0.00019 -0.00023 0.00003 -0.00003 151 4YY -0.00019 0.00057 0.00005 0.00004 -0.00003 152 4ZZ 0.00019 -0.00031 -0.00016 0.00007 -0.00003 153 4XY 0.00022 -0.00009 -0.00012 0.00005 -0.00003 154 4XZ 0.00010 -0.00026 -0.00008 -0.00002 0.00001 155 4YZ -0.00014 0.00003 0.00001 -0.00005 0.00004 156 20 C 1S -0.00029 0.00111 0.00191 -0.00015 -0.00001 157 2S -0.00007 -0.00046 -0.00200 0.00014 -0.00002 158 2PX 0.00995 -0.00240 -0.01339 0.00215 -0.00135 159 2PY -0.00051 0.00514 0.00238 0.00130 -0.00090 160 2PZ 0.00392 0.00429 -0.01364 0.00081 -0.00064 161 3S 0.00380 -0.00862 -0.01112 0.00004 0.00022 162 3PX 0.00684 0.00203 -0.00969 0.00079 -0.00064 163 3PY -0.00111 0.00688 -0.00376 -0.00005 -0.00069 164 3PZ 0.00413 -0.00097 -0.00876 0.00097 -0.00082 165 4XX -0.00057 0.00036 -0.00028 -0.00007 0.00003 166 4YY 0.00071 0.00028 0.00005 0.00008 -0.00002 167 4ZZ -0.00045 -0.00045 0.00081 -0.00008 0.00002 168 4XY -0.00025 -0.00112 0.00014 -0.00034 0.00013 169 4XZ 0.00032 -0.00107 -0.00056 -0.00009 0.00005 170 4YZ -0.00083 -0.00020 0.00043 -0.00039 0.00016 171 21 H 1S 0.00195 -0.00038 0.00389 0.00136 -0.00062 172 2S 0.00357 -0.00127 0.00846 0.00240 -0.00078 173 22 C 1S -0.00892 -0.00357 -0.00379 -0.00134 0.00011 174 2S 0.01557 0.00582 0.00553 0.00210 -0.00032 175 2PX 0.00540 0.02111 0.00128 0.00798 -0.00331 176 2PY -0.00806 -0.00951 -0.01046 -0.00209 0.00077 177 2PZ 0.01459 0.00533 -0.01495 0.00620 -0.00229 178 3S 0.02397 0.01970 0.01135 0.00526 -0.00183 179 3PX 0.00212 0.01008 0.00053 0.00449 -0.00226 180 3PY -0.01034 -0.00402 -0.00729 -0.00260 0.00016 181 3PZ 0.01402 0.00758 -0.00852 0.00461 -0.00180 182 4XX -0.00132 0.00019 -0.00203 0.00011 -0.00009 183 4YY -0.00013 0.00014 0.00025 -0.00009 0.00008 184 4ZZ 0.00029 -0.00027 0.00152 -0.00007 0.00007 185 4XY 0.00018 -0.00059 -0.00083 -0.00009 -0.00004 186 4XZ -0.00055 0.00079 -0.00064 0.00039 -0.00014 187 4YZ 0.00043 0.00078 0.00013 0.00010 -0.00009 188 23 H 1S 0.00425 0.00589 0.01184 -0.00021 0.00006 189 2S -0.00306 -0.00169 0.00292 -0.00285 0.00052 76 77 78 79 80 76 4ZZ 0.00155 77 4XY 0.00014 0.00088 78 4XZ -0.00018 -0.00052 0.00075 79 4YZ 0.00057 -0.00002 0.00012 0.00093 80 8 H 1S 0.01400 0.00040 0.00149 0.01016 0.21600 81 2S 0.01435 0.00121 0.00022 0.00935 0.17997 82 9 H 1S -0.00523 -0.00927 0.00901 -0.00338 -0.02492 83 2S -0.00595 -0.00842 0.00806 -0.00346 -0.05039 84 10 C 1S 0.00202 -0.00025 0.00007 0.00015 0.00779 85 2S -0.00493 0.00024 -0.00026 -0.00012 -0.01968 86 2PX 0.00073 0.01113 -0.00051 0.00061 0.00477 87 2PY 0.00793 0.00020 -0.00091 -0.00023 0.02939 88 2PZ 0.00004 0.00059 0.00006 0.01138 0.02208 89 3S -0.00396 0.00016 -0.00043 -0.00056 -0.02397 90 3PX 0.00035 0.00577 -0.00070 0.00027 0.00125 91 3PY 0.00349 0.00040 -0.00122 0.00011 0.01643 92 3PZ 0.00062 0.00005 0.00024 0.00525 0.01654 93 4XX 0.00032 0.00030 -0.00001 0.00040 0.00176 94 4YY -0.00021 -0.00009 0.00009 0.00006 0.00198 95 4ZZ 0.00015 -0.00014 -0.00002 -0.00049 -0.00106 96 4XY 0.00014 0.00070 -0.00045 0.00010 0.00105 97 4XZ -0.00002 0.00045 -0.00004 -0.00008 -0.00032 98 4YZ 0.00049 0.00010 0.00008 0.00081 0.00799 99 11 H 1S -0.00106 -0.00106 -0.00032 -0.00799 -0.02861 100 2S -0.00102 -0.00161 0.00009 -0.00790 -0.03352 101 12 H 1S 0.00140 0.00739 -0.00125 0.00335 0.01646 102 2S 0.00307 0.00693 -0.00134 0.00364 0.02910 103 13 H 1S -0.00214 0.00057 0.00086 -0.00056 -0.00943 104 2S -0.00335 0.00143 0.00014 -0.00137 -0.02113 105 14 H 1S 0.00074 -0.00095 -0.00032 0.00056 0.00330 106 2S 0.00170 -0.00211 -0.00053 0.00147 0.00942 107 15 C 1S 0.00000 -0.00003 -0.00014 -0.00001 0.00032 108 2S -0.00003 0.00002 0.00021 0.00010 -0.00085 109 2PX -0.00040 -0.00003 0.00037 0.00021 -0.00206 110 2PY 0.00028 0.00032 -0.00044 0.00010 0.00340 111 2PZ 0.00037 0.00006 -0.00027 0.00000 0.00260 112 3S -0.00026 0.00003 0.00046 0.00017 -0.00175 113 3PX -0.00035 0.00000 0.00005 0.00003 -0.00238 114 3PY 0.00055 0.00032 -0.00031 0.00011 0.00355 115 3PZ 0.00100 0.00006 -0.00041 -0.00023 0.00360 116 4XX 0.00015 0.00000 -0.00008 -0.00004 0.00046 117 4YY -0.00004 0.00000 0.00004 -0.00002 -0.00031 118 4ZZ -0.00010 0.00000 0.00004 0.00006 -0.00010 119 4XY -0.00012 -0.00003 0.00000 0.00001 -0.00047 120 4XZ 0.00000 0.00000 -0.00001 -0.00001 -0.00007 121 4YZ -0.00008 -0.00001 0.00004 0.00003 -0.00027 122 16 H 1S 0.00057 0.00003 -0.00036 -0.00021 0.00166 123 2S 0.00091 0.00005 -0.00075 -0.00040 0.00247 124 17 H 1S -0.00032 0.00000 0.00013 0.00025 -0.00001 125 2S -0.00133 -0.00007 0.00033 0.00046 -0.00306 126 18 O 1S -0.00035 -0.00018 0.00016 0.00006 -0.00244 127 2S 0.00085 0.00032 -0.00024 -0.00018 0.00415 128 2PX 0.00403 0.00041 -0.00147 -0.00062 0.01492 129 2PY 0.00049 -0.00003 0.00040 0.00048 0.00162 130 2PZ 0.00259 0.00015 -0.00075 -0.00133 0.00399 131 3S 0.00216 0.00120 -0.00098 0.00017 0.01953 132 3PX 0.00324 0.00049 -0.00119 -0.00036 0.01454 133 3PY 0.00050 0.00005 0.00023 0.00031 0.00239 134 3PZ 0.00224 0.00003 -0.00070 -0.00117 0.00246 135 4XX -0.00013 -0.00006 0.00008 -0.00002 -0.00118 136 4YY 0.00001 0.00000 0.00002 -0.00002 -0.00057 137 4ZZ 0.00000 -0.00001 -0.00003 -0.00004 -0.00054 138 4XY 0.00016 0.00002 -0.00005 -0.00002 0.00069 139 4XZ -0.00009 -0.00001 0.00001 0.00001 -0.00032 140 4YZ 0.00006 -0.00001 0.00000 -0.00003 -0.00005 141 19 O 1S 0.00008 0.00018 0.00001 0.00005 0.00075 142 2S -0.00030 -0.00041 0.00003 0.00003 -0.00153 143 2PX 0.00016 -0.00040 -0.00074 -0.00015 -0.00109 144 2PY 0.00044 0.00005 0.00021 -0.00010 0.00119 145 2PZ 0.00053 0.00015 -0.00043 -0.00048 -0.00063 146 3S -0.00011 -0.00126 -0.00011 -0.00072 -0.00568 147 3PX 0.00002 -0.00041 -0.00065 -0.00030 -0.00258 148 3PY 0.00010 0.00009 0.00022 -0.00002 0.00037 149 3PZ 0.00037 0.00027 -0.00050 -0.00030 0.00011 150 4XX 0.00003 0.00002 0.00003 0.00004 0.00032 151 4YY -0.00004 0.00001 0.00002 0.00005 0.00012 152 4ZZ -0.00006 0.00002 0.00000 0.00005 0.00004 153 4XY -0.00003 0.00003 0.00003 0.00001 -0.00003 154 4XZ 0.00001 0.00002 0.00001 -0.00001 0.00008 155 4YZ 0.00002 0.00000 -0.00002 -0.00001 0.00010 156 20 C 1S -0.00027 0.00001 -0.00024 -0.00004 -0.00115 157 2S 0.00057 0.00018 0.00035 0.00007 0.00136 158 2PX -0.00004 -0.00015 0.00177 0.00057 0.00122 159 2PY -0.00029 0.00033 -0.00015 0.00098 0.00116 160 2PZ 0.00026 -0.00055 0.00112 0.00037 0.00333 161 3S 0.00039 0.00078 0.00156 0.00092 0.00825 162 3PX 0.00054 -0.00059 0.00110 0.00035 0.00183 163 3PY 0.00089 0.00063 -0.00030 0.00092 0.00614 164 3PZ 0.00009 0.00012 0.00111 0.00029 0.00325 165 4XX -0.00001 -0.00012 -0.00002 0.00003 0.00039 166 4YY -0.00004 0.00003 0.00004 -0.00003 -0.00047 167 4ZZ 0.00004 0.00005 -0.00008 -0.00002 0.00004 168 4XY 0.00023 0.00006 -0.00009 -0.00005 0.00090 169 4XZ 0.00006 -0.00001 0.00001 0.00000 0.00026 170 4YZ 0.00020 0.00001 -0.00009 -0.00009 0.00061 171 21 H 1S -0.00044 0.00035 0.00006 0.00025 -0.00246 172 2S -0.00158 -0.00002 0.00012 -0.00043 -0.00974 173 22 C 1S 0.00044 0.00041 -0.00074 0.00007 0.00560 174 2S -0.00091 -0.00076 0.00167 -0.00038 -0.01072 175 2PX -0.00471 -0.00078 0.00244 0.00058 -0.02106 176 2PY 0.00113 0.00055 -0.00079 -0.00038 0.00838 177 2PZ -0.00328 -0.00024 0.00104 0.00108 -0.00765 178 3S -0.00262 -0.00148 0.00188 -0.00097 -0.03137 179 3PX -0.00248 -0.00010 0.00151 0.00039 -0.00869 180 3PY 0.00241 0.00074 -0.00140 0.00053 0.01768 181 3PZ -0.00212 -0.00069 0.00122 0.00069 -0.00735 182 4XX -0.00014 0.00014 -0.00015 0.00011 0.00062 183 4YY 0.00002 0.00000 0.00006 -0.00005 -0.00027 184 4ZZ 0.00009 -0.00006 -0.00003 0.00000 0.00005 185 4XY 0.00011 -0.00003 0.00000 0.00003 0.00054 186 4XZ -0.00034 0.00001 -0.00002 0.00004 -0.00135 187 4YZ -0.00001 -0.00008 0.00013 0.00001 -0.00052 188 23 H 1S 0.00055 -0.00055 0.00099 -0.00022 -0.00288 189 2S 0.00288 -0.00005 0.00005 0.00052 0.01711 81 82 83 84 85 81 2S 0.17432 82 9 H 1S -0.05567 0.21404 83 2S -0.06341 0.17436 0.16534 84 10 C 1S 0.00888 0.00852 0.01135 2.05115 85 2S -0.01988 -0.02103 -0.02444 -0.05361 0.30652 86 2PX 0.01568 -0.02097 -0.02964 -0.00133 0.00037 87 2PY 0.05577 0.02620 0.05048 -0.00127 -0.00120 88 2PZ 0.03787 -0.01110 -0.02456 0.00062 0.00120 89 3S -0.01489 -0.03282 -0.04051 -0.19023 0.28651 90 3PX 0.00736 -0.01853 -0.02197 0.00149 0.00353 91 3PY 0.02243 0.01113 0.01664 0.00041 0.00368 92 3PZ 0.02271 -0.00303 -0.01156 0.00095 -0.00435 93 4XX 0.00410 -0.00127 -0.00072 -0.01674 -0.00252 94 4YY -0.00145 0.00262 -0.00057 -0.01539 -0.00534 95 4ZZ -0.00102 0.00140 0.00308 -0.01741 -0.00107 96 4XY 0.00161 -0.00739 -0.00693 -0.00110 0.00207 97 4XZ 0.00009 -0.00125 -0.00134 -0.00077 0.00193 98 4YZ 0.00790 -0.00336 -0.00364 0.00087 -0.00158 99 11 H 1S -0.03352 0.01649 0.02913 -0.05206 0.10034 100 2S -0.04025 0.03365 0.04541 -0.00589 0.02010 101 12 H 1S 0.03360 -0.03163 -0.03405 -0.05153 0.10010 102 2S 0.04536 -0.03405 -0.03094 -0.00653 0.02099 103 13 H 1S -0.02253 0.00058 0.00187 -0.00066 0.00088 104 2S -0.03593 -0.00369 -0.00147 0.00020 -0.00143 105 14 H 1S 0.00729 -0.00043 0.00039 -0.00688 0.01533 106 2S 0.01689 0.00116 0.00181 -0.00894 0.02093 107 15 C 1S -0.00050 -0.00031 -0.00120 -0.00050 0.00072 108 2S 0.00186 0.00105 0.00378 0.00125 -0.00252 109 2PX 0.00051 0.00242 0.00918 0.00154 -0.00266 110 2PY 0.00101 -0.00420 -0.00611 0.00171 -0.00228 111 2PZ -0.00021 -0.00261 -0.00021 -0.00016 0.00005 112 3S 0.00228 0.00206 0.00800 0.00261 -0.00512 113 3PX -0.00191 0.00077 -0.00139 -0.00080 0.00209 114 3PY 0.00315 -0.00464 -0.00672 0.00059 -0.00136 115 3PZ 0.00554 -0.00496 -0.00879 -0.00060 0.00082 116 4XX 0.00071 -0.00070 -0.00269 -0.00037 0.00088 117 4YY -0.00007 0.00027 0.00045 0.00012 -0.00037 118 4ZZ -0.00079 0.00052 0.00215 0.00018 -0.00042 119 4XY -0.00118 0.00055 0.00105 0.00010 0.00010 120 4XZ -0.00011 0.00009 -0.00028 -0.00004 -0.00002 121 4YZ -0.00106 0.00047 0.00082 0.00000 -0.00018 122 16 H 1S 0.00239 -0.00315 -0.01202 -0.00161 0.00346 123 2S 0.00285 -0.00621 -0.02294 -0.00380 0.00821 124 17 H 1S -0.00284 0.00147 0.00858 0.00091 -0.00183 125 2S -0.01090 0.00573 0.01584 0.00033 -0.00042 126 18 O 1S -0.00140 0.00273 0.00418 0.00002 0.00064 127 2S 0.00216 -0.00508 -0.00823 0.00015 -0.00146 128 2PX 0.02742 -0.02055 -0.05011 -0.00445 0.00828 129 2PY 0.00406 -0.00018 -0.00080 -0.00088 -0.00101 130 2PZ 0.02760 -0.01206 -0.03540 -0.00385 0.00808 131 3S 0.01451 -0.02108 -0.02807 -0.00038 -0.00485 132 3PX 0.02441 -0.01922 -0.04218 -0.00405 0.00662 133 3PY 0.00420 -0.00158 -0.00170 -0.00054 -0.00140 134 3PZ 0.01999 -0.00950 -0.03071 -0.00406 0.00893 135 4XX -0.00093 0.00136 0.00184 0.00023 -0.00036 136 4YY -0.00010 0.00023 0.00045 0.00008 0.00001 137 4ZZ -0.00031 0.00012 0.00006 -0.00005 0.00035 138 4XY 0.00094 -0.00079 -0.00202 -0.00014 0.00018 139 4XZ -0.00061 0.00048 0.00064 0.00001 0.00003 140 4YZ 0.00100 -0.00005 -0.00039 0.00000 0.00002 141 19 O 1S 0.00087 -0.00077 -0.00186 0.00064 -0.00193 142 2S -0.00203 0.00248 0.00570 -0.00176 0.00365 143 2PX -0.00527 -0.00216 -0.01263 -0.00403 0.01288 144 2PY -0.00152 -0.00012 -0.00374 -0.00155 -0.00305 145 2PZ -0.00529 -0.00373 -0.02051 -0.00060 -0.00016 146 3S -0.00446 0.00387 0.00791 -0.00204 0.01350 147 3PX -0.00619 -0.00165 -0.01032 -0.00294 0.01177 148 3PY -0.00247 0.00063 -0.00250 -0.00148 -0.00235 149 3PZ -0.00476 -0.00386 -0.01890 -0.00117 0.00057 150 4XX 0.00059 0.00007 0.00020 0.00011 -0.00083 151 4YY 0.00022 0.00014 0.00048 -0.00011 -0.00040 152 4ZZ -0.00048 0.00022 0.00009 -0.00029 -0.00036 153 4XY 0.00012 0.00010 0.00051 0.00011 -0.00077 154 4XZ 0.00015 -0.00006 -0.00021 -0.00009 -0.00010 155 4YZ 0.00020 -0.00022 -0.00011 -0.00007 0.00040 156 20 C 1S -0.00294 -0.00012 -0.00080 -0.00282 0.00429 157 2S 0.00495 -0.00034 0.00036 0.00530 -0.00872 158 2PX 0.01095 0.00832 0.02880 0.00766 -0.02177 159 2PY 0.00426 0.00071 0.00598 0.00347 -0.00703 160 2PZ 0.01180 0.00548 0.02659 0.00188 -0.00371 161 3S 0.01209 0.00217 0.00804 0.00795 -0.01997 162 3PX 0.01153 0.00535 0.02056 0.00606 -0.00664 163 3PY 0.01207 -0.00646 -0.00280 0.00510 -0.00814 164 3PZ 0.00810 0.00554 0.01913 0.00170 -0.01192 165 4XX 0.00064 -0.00016 0.00090 -0.00112 0.00192 166 4YY -0.00062 0.00037 0.00022 0.00020 -0.00096 167 4ZZ -0.00006 -0.00038 -0.00168 -0.00020 -0.00010 168 4XY 0.00122 -0.00126 -0.00296 -0.00013 0.00022 169 4XZ 0.00054 -0.00027 -0.00026 0.00002 -0.00014 170 4YZ 0.00115 -0.00132 -0.00264 -0.00081 0.00141 171 21 H 1S -0.00399 0.00312 0.00106 0.00473 -0.01028 172 2S -0.01734 0.01017 0.00771 0.00063 -0.00562 173 22 C 1S 0.00225 -0.00663 -0.00856 -0.00147 0.00288 174 2S -0.00494 0.01282 0.01773 0.00216 -0.00502 175 2PX -0.01982 0.02882 0.06544 0.00951 -0.01924 176 2PY -0.00005 -0.01030 -0.01897 -0.00004 0.00009 177 2PZ -0.02338 0.01917 0.04300 0.00801 -0.01749 178 3S -0.02349 0.03018 0.04600 0.00837 -0.01225 179 3PX -0.01016 0.01474 0.03532 0.00684 -0.01836 180 3PY 0.01764 -0.01888 -0.02790 -0.00003 0.00215 181 3PZ -0.01191 0.01982 0.03929 0.00723 -0.01045 182 4XX -0.00146 -0.00147 -0.00035 -0.00010 0.00008 183 4YY 0.00033 0.00012 0.00015 0.00000 0.00020 184 4ZZ 0.00086 0.00003 -0.00124 -0.00047 0.00086 185 4XY 0.00068 -0.00014 0.00024 0.00011 -0.00063 186 4XZ -0.00275 0.00094 0.00234 0.00025 -0.00036 187 4YZ 0.00084 0.00095 0.00230 0.00021 -0.00043 188 23 H 1S 0.01298 0.00413 0.00470 -0.00066 0.00220 189 2S 0.03373 -0.01031 -0.01673 -0.00224 0.00626 86 87 88 89 90 86 2PX 0.39666 87 2PY 0.00231 0.38323 88 2PZ 0.00649 -0.00316 0.39948 89 3S -0.03194 -0.00218 0.02233 0.32370 90 3PX 0.18778 0.00202 0.00482 -0.01635 0.09296 91 3PY 0.00914 0.17346 0.00026 -0.00065 0.00427 92 3PZ -0.00085 -0.00159 0.17746 0.01082 -0.00154 93 4XX 0.00970 0.00854 0.01359 -0.00064 0.00504 94 4YY -0.00101 -0.01551 0.00045 -0.00522 -0.00065 95 4ZZ -0.00430 0.01054 -0.01668 -0.00056 -0.00222 96 4XY 0.01297 0.00023 0.00087 0.00178 0.00630 97 4XZ 0.01516 0.00018 -0.00317 0.00069 0.00693 98 4YZ 0.00097 -0.00024 0.01424 -0.00149 0.00056 99 11 H 1S -0.02453 0.08975 -0.25004 0.08369 -0.01213 100 2S -0.02796 0.07903 -0.23138 0.00272 -0.01555 101 12 H 1S 0.23316 0.08012 0.09889 0.08408 0.11314 102 2S 0.21099 0.06616 0.08874 0.00467 0.10196 103 13 H 1S -0.00228 -0.00122 0.00113 0.00361 -0.00133 104 2S 0.00432 -0.00128 -0.00464 -0.00099 0.00277 105 14 H 1S -0.02584 0.01079 0.02149 0.03828 -0.02539 106 2S -0.04972 0.01658 0.04423 0.04555 -0.03707 107 15 C 1S -0.00123 0.00126 0.00031 0.00435 -0.00141 108 2S 0.00340 -0.00218 -0.00056 -0.01041 0.00228 109 2PX 0.00327 -0.00234 0.00016 -0.01859 0.00181 110 2PY 0.00572 -0.00213 0.00243 -0.01404 0.00666 111 2PZ -0.00195 0.00044 -0.00434 -0.00165 -0.00139 112 3S 0.00895 -0.00823 -0.00378 -0.01775 0.00458 113 3PX -0.00120 -0.00162 0.00483 0.00293 -0.00020 114 3PY 0.00487 -0.00139 0.00302 0.00094 0.00136 115 3PZ -0.00361 -0.00064 -0.00274 0.00634 -0.00203 116 4XX -0.00103 0.00025 0.00042 0.00336 -0.00019 117 4YY 0.00039 0.00001 0.00033 0.00022 -0.00023 118 4ZZ 0.00069 0.00003 -0.00072 -0.00327 0.00055 119 4XY -0.00034 0.00019 -0.00018 -0.00169 0.00040 120 4XZ 0.00008 0.00025 0.00028 0.00121 -0.00014 121 4YZ -0.00017 0.00019 0.00010 0.00112 -0.00082 122 16 H 1S -0.00432 0.00059 0.00196 0.01714 -0.00138 123 2S -0.01104 0.00185 0.00602 0.03351 -0.00439 124 17 H 1S 0.00230 0.00000 -0.00341 -0.01357 0.00161 125 2S 0.00176 0.00445 0.00077 -0.01441 0.00154 126 18 O 1S -0.00034 0.00026 -0.00049 -0.00425 0.00121 127 2S 0.00140 -0.00007 0.00058 0.01043 -0.00321 128 2PX -0.00958 -0.00577 0.00505 0.04156 -0.00467 129 2PY -0.00093 -0.00276 0.00171 0.01333 -0.00930 130 2PZ -0.00852 -0.00256 0.00622 0.03613 -0.00167 131 3S 0.00351 -0.00365 0.00458 0.01264 -0.00274 132 3PX -0.00788 -0.00664 0.00574 0.03324 -0.00318 133 3PY -0.00138 -0.00181 0.00081 0.00879 -0.00709 134 3PZ -0.00969 -0.00195 0.00540 0.03580 -0.00265 135 4XX 0.00052 0.00043 -0.00041 -0.00100 0.00015 136 4YY 0.00017 -0.00004 -0.00027 0.00005 -0.00019 137 4ZZ -0.00016 0.00031 -0.00001 0.00059 0.00019 138 4XY -0.00023 -0.00004 0.00008 0.00158 -0.00022 139 4XZ 0.00002 0.00011 0.00004 -0.00062 0.00009 140 4YZ 0.00014 0.00004 0.00014 0.00032 0.00014 141 19 O 1S 0.00414 -0.00136 0.00133 -0.00160 0.00119 142 2S -0.00772 0.00301 -0.00112 -0.00384 0.00056 143 2PX -0.01997 0.00289 -0.00122 0.02134 -0.00140 144 2PY -0.00016 0.00234 0.00320 0.04255 -0.01660 145 2PZ -0.00691 -0.00119 0.00937 0.04307 -0.01319 146 3S -0.03285 0.00843 -0.01487 0.01904 -0.01655 147 3PX -0.02031 0.00157 -0.00387 0.02116 -0.00600 148 3PY 0.00209 0.00059 0.00346 0.02861 -0.00979 149 3PZ -0.00402 -0.00126 0.00926 0.03295 -0.00798 150 4XX 0.00175 -0.00010 0.00099 -0.00092 0.00107 151 4YY 0.00054 -0.00023 0.00054 -0.00336 0.00111 152 4ZZ 0.00021 0.00013 0.00100 -0.00052 -0.00004 153 4XY 0.00099 -0.00041 0.00012 -0.00078 -0.00007 154 4XZ 0.00046 -0.00006 0.00004 0.00109 -0.00001 155 4YZ -0.00031 -0.00002 -0.00041 -0.00068 0.00032 156 20 C 1S -0.00906 0.00139 -0.00461 0.01479 -0.00891 157 2S 0.01962 -0.00339 0.00880 -0.02924 0.01555 158 2PX 0.02853 -0.00154 0.00616 -0.02923 0.00535 159 2PY 0.01209 -0.00467 0.00911 -0.02635 0.00805 160 2PZ 0.01223 0.00528 -0.00879 -0.02019 0.01455 161 3S 0.04013 -0.00870 0.02999 -0.03587 0.02393 162 3PX 0.00954 0.00322 0.00131 -0.01616 0.00210 163 3PY 0.02404 -0.00415 0.01474 -0.01481 0.01033 164 3PZ 0.02448 0.00399 -0.00552 -0.02298 0.01399 165 4XX -0.00476 0.00028 -0.00072 0.00006 -0.00132 166 4YY 0.00146 -0.00045 -0.00008 -0.00008 -0.00013 167 4ZZ 0.00069 -0.00045 0.00035 0.00187 0.00029 168 4XY -0.00048 -0.00023 0.00059 0.00202 -0.00018 169 4XZ -0.00043 -0.00014 0.00087 0.00168 -0.00055 170 4YZ -0.00193 -0.00024 -0.00061 0.00454 -0.00042 171 21 H 1S 0.01448 -0.00276 0.00625 -0.02357 0.00425 172 2S 0.00182 0.00414 -0.01446 -0.01603 -0.00305 173 22 C 1S -0.00345 -0.00187 0.00258 0.00538 -0.00029 174 2S 0.00572 0.00242 -0.00294 -0.00579 -0.00007 175 2PX 0.02346 0.00795 -0.01052 -0.07119 0.00990 176 2PY 0.00268 0.00005 0.00059 0.00958 0.00051 177 2PZ 0.01988 0.00647 -0.01228 -0.05792 0.00387 178 3S 0.02108 0.00868 -0.01815 -0.02964 0.00379 179 3PX 0.02168 0.00266 -0.01076 -0.04829 0.00681 180 3PY 0.00439 0.00229 0.00639 0.01515 0.00113 181 3PZ 0.01415 0.01073 -0.00845 -0.04239 0.00410 182 4XX -0.00053 -0.00021 -0.00045 -0.00159 -0.00057 183 4YY 0.00044 -0.00038 0.00045 -0.00019 0.00071 184 4ZZ -0.00098 0.00006 0.00082 0.00257 -0.00045 185 4XY 0.00101 -0.00043 0.00013 -0.00072 0.00024 186 4XZ 0.00023 0.00046 -0.00011 -0.00284 0.00032 187 4YZ 0.00102 0.00042 -0.00011 -0.00142 0.00083 188 23 H 1S -0.00079 0.00164 0.00357 0.00824 0.00196 189 2S -0.00143 0.00416 0.01261 0.02062 0.00359 91 92 93 94 95 91 3PY 0.08647 92 3PZ 0.00037 0.08271 93 4XX 0.00320 0.00536 0.00153 94 4YY -0.00595 0.00045 -0.00038 0.00127 95 4ZZ 0.00452 -0.00689 -0.00058 -0.00033 0.00155 96 4XY 0.00086 0.00023 0.00036 -0.00020 -0.00014 97 4XZ 0.00062 -0.00156 0.00030 -0.00004 -0.00018 98 4YZ -0.00015 0.00661 0.00044 0.00014 -0.00057 99 11 H 1S 0.04107 -0.11150 -0.00846 -0.00538 0.01400 100 2S 0.03527 -0.09959 -0.00909 -0.00363 0.01434 101 12 H 1S 0.04156 0.03863 0.01137 -0.00571 -0.00523 102 2S 0.03100 0.03302 0.01196 -0.00453 -0.00596 103 13 H 1S 0.00028 0.00004 -0.00007 -0.00009 0.00074 104 2S 0.00077 -0.00364 -0.00046 -0.00041 0.00170 105 14 H 1S 0.01218 0.01194 0.00078 0.00002 -0.00214 106 2S 0.01471 0.02301 0.00152 -0.00021 -0.00335 107 15 C 1S 0.00143 0.00029 -0.00013 -0.00003 0.00000 108 2S -0.00414 -0.00005 0.00034 -0.00014 -0.00003 109 2PX -0.00673 -0.00225 0.00069 -0.00023 -0.00040 110 2PY -0.00264 0.00128 0.00076 0.00011 -0.00028 111 2PZ -0.00023 -0.00602 -0.00068 -0.00005 0.00037 112 3S -0.00902 -0.00192 0.00058 -0.00022 -0.00026 113 3PX -0.00047 0.00333 0.00017 0.00021 -0.00035 114 3PY -0.00281 0.00266 0.00069 -0.00012 -0.00055 115 3PZ 0.00048 0.00138 -0.00120 0.00021 0.00100 116 4XX 0.00089 0.00137 -0.00018 0.00010 0.00015 117 4YY 0.00006 0.00035 0.00006 -0.00003 -0.00004 118 4ZZ -0.00064 -0.00178 0.00012 -0.00006 -0.00010 119 4XY 0.00054 0.00047 -0.00009 0.00005 0.00012 120 4XZ 0.00047 0.00038 0.00001 -0.00001 0.00000 121 4YZ 0.00025 0.00109 -0.00013 0.00003 0.00009 122 16 H 1S 0.00453 0.00618 -0.00076 0.00041 0.00057 123 2S 0.00888 0.01145 -0.00152 0.00085 0.00091 124 17 H 1S -0.00299 -0.00782 0.00035 -0.00029 -0.00032 125 2S 0.00017 -0.01052 0.00134 -0.00047 -0.00133 126 18 O 1S 0.00172 -0.00038 -0.00011 0.00001 0.00008 127 2S -0.00463 0.00061 0.00039 -0.00012 -0.00030 128 2PX -0.00574 0.00653 -0.00058 0.00045 0.00017 129 2PY -0.00787 0.00618 0.00000 -0.00020 -0.00044 130 2PZ 0.00516 0.00343 -0.00092 0.00033 0.00053 131 3S -0.00556 0.00331 0.00014 0.00006 -0.00011 132 3PX -0.00439 0.00568 -0.00048 0.00042 0.00002 133 3PY -0.00598 0.00458 -0.00011 -0.00023 -0.00010 134 3PZ 0.00392 0.00402 -0.00081 0.00033 0.00037 135 4XX 0.00019 -0.00023 0.00003 -0.00003 0.00003 136 4YY -0.00057 0.00005 0.00004 -0.00003 -0.00004 137 4ZZ 0.00031 -0.00016 0.00007 -0.00003 -0.00006 138 4XY -0.00009 0.00011 -0.00005 0.00003 0.00003 139 4XZ 0.00026 -0.00007 -0.00002 0.00001 0.00001 140 4YZ 0.00003 -0.00001 0.00005 -0.00004 -0.00002 141 19 O 1S -0.00393 0.00018 0.00050 -0.00002 -0.00035 142 2S 0.00851 -0.00041 -0.00096 0.00017 0.00085 143 2PX 0.01609 0.02098 -0.00466 0.00196 0.00403 144 2PY 0.00364 0.00733 -0.00042 -0.00047 -0.00049 145 2PZ 0.00753 0.03871 -0.00284 0.00139 0.00260 146 3S 0.01504 -0.00409 -0.00305 0.00000 0.00217 147 3PX 0.01186 0.01548 -0.00405 0.00153 0.00324 148 3PY 0.00185 0.00515 -0.00008 -0.00027 -0.00050 149 3PZ 0.00797 0.02939 -0.00276 0.00145 0.00224 150 4XX -0.00032 0.00081 0.00026 -0.00006 -0.00013 151 4YY -0.00052 -0.00018 0.00005 0.00004 0.00001 152 4ZZ 0.00003 0.00022 -0.00003 0.00002 0.00000 153 4XY -0.00081 -0.00057 0.00018 -0.00007 -0.00016 154 4XZ -0.00009 0.00006 0.00012 -0.00002 -0.00009 155 4YZ -0.00005 -0.00144 0.00002 0.00000 -0.00006 156 20 C 1S 0.00357 -0.00379 -0.00134 0.00011 0.00044 157 2S -0.00583 0.00553 0.00210 -0.00032 -0.00091 158 2PX -0.02111 0.00131 0.00798 -0.00331 -0.00472 159 2PY -0.00949 0.01045 0.00209 -0.00077 -0.00113 160 2PZ -0.00533 -0.01494 0.00620 -0.00229 -0.00328 161 3S -0.01972 0.01136 0.00526 -0.00183 -0.00262 162 3PX -0.01008 0.00054 0.00449 -0.00226 -0.00249 163 3PY -0.00401 0.00729 0.00260 -0.00016 -0.00242 164 3PZ -0.00759 -0.00851 0.00461 -0.00180 -0.00213 165 4XX -0.00019 -0.00203 0.00011 -0.00009 -0.00014 166 4YY -0.00015 0.00025 -0.00009 0.00008 0.00002 167 4ZZ 0.00027 0.00152 -0.00007 0.00007 0.00009 168 4XY -0.00059 0.00083 0.00009 0.00004 -0.00011 169 4XZ -0.00079 -0.00064 0.00039 -0.00014 -0.00034 170 4YZ 0.00078 -0.00013 -0.00010 0.00009 0.00001 171 21 H 1S -0.00589 0.01183 -0.00021 0.00006 0.00055 172 2S 0.00169 0.00291 -0.00285 0.00052 0.00287 173 22 C 1S -0.00112 0.00190 -0.00015 -0.00001 -0.00027 174 2S 0.00047 -0.00199 0.00014 -0.00002 0.00057 175 2PX 0.00242 -0.01337 0.00216 -0.00135 -0.00004 176 2PY 0.00511 -0.00237 -0.00130 0.00089 0.00030 177 2PZ -0.00427 -0.01363 0.00081 -0.00064 0.00025 178 3S 0.00863 -0.01111 0.00005 0.00021 0.00039 179 3PX -0.00201 -0.00968 0.00080 -0.00064 0.00053 180 3PY 0.00688 0.00377 0.00005 0.00069 -0.00089 181 3PZ 0.00098 -0.00875 0.00097 -0.00082 0.00009 182 4XX -0.00035 -0.00028 -0.00007 0.00003 -0.00001 183 4YY -0.00028 0.00005 0.00008 -0.00002 -0.00004 184 4ZZ 0.00045 0.00081 -0.00008 0.00002 0.00005 185 4XY -0.00112 -0.00014 0.00034 -0.00013 -0.00023 186 4XZ 0.00107 -0.00056 -0.00009 0.00005 0.00006 187 4YZ -0.00020 -0.00043 0.00039 -0.00016 -0.00020 188 23 H 1S 0.00038 0.00389 0.00136 -0.00062 -0.00044 189 2S 0.00126 0.00845 0.00241 -0.00078 -0.00158 96 97 98 99 100 96 4XY 0.00088 97 4XZ 0.00052 0.00075 98 4YZ -0.00002 -0.00012 0.00093 99 11 H 1S -0.00040 0.00150 -0.01017 0.21600 100 2S -0.00122 0.00023 -0.00936 0.17998 0.17433 101 12 H 1S 0.00927 0.00900 0.00337 -0.02492 -0.05567 102 2S 0.00842 0.00805 0.00346 -0.05040 -0.06343 103 13 H 1S 0.00095 -0.00032 -0.00057 0.00329 0.00728 104 2S 0.00211 -0.00053 -0.00147 0.00942 0.01688 105 14 H 1S -0.00057 0.00086 0.00057 -0.00943 -0.02253 106 2S -0.00143 0.00014 0.00137 -0.02113 -0.03592 107 15 C 1S 0.00003 -0.00014 0.00001 0.00032 -0.00049 108 2S -0.00002 0.00021 -0.00010 -0.00085 0.00186 109 2PX 0.00002 0.00037 -0.00021 -0.00206 0.00051 110 2PY 0.00032 0.00044 0.00010 -0.00340 -0.00101 111 2PZ -0.00006 -0.00027 0.00000 0.00260 -0.00021 112 3S -0.00003 0.00046 -0.00017 -0.00175 0.00227 113 3PX 0.00000 0.00005 -0.00003 -0.00238 -0.00191 114 3PY 0.00032 0.00031 0.00011 -0.00355 -0.00315 115 3PZ -0.00006 -0.00041 0.00023 0.00360 0.00554 116 4XX 0.00000 -0.00008 0.00004 0.00046 0.00071 117 4YY 0.00000 0.00004 0.00002 -0.00031 -0.00007 118 4ZZ 0.00000 0.00004 -0.00006 -0.00010 -0.00079 119 4XY -0.00003 0.00000 0.00001 0.00047 0.00118 120 4XZ 0.00000 -0.00001 0.00001 -0.00007 -0.00011 121 4YZ -0.00001 -0.00004 0.00003 0.00027 0.00106 122 16 H 1S -0.00003 -0.00036 0.00021 0.00167 0.00239 123 2S -0.00005 -0.00075 0.00040 0.00247 0.00287 124 17 H 1S 0.00000 0.00013 -0.00025 -0.00002 -0.00284 125 2S 0.00007 0.00033 -0.00046 -0.00306 -0.01091 126 18 O 1S -0.00018 0.00001 -0.00005 0.00075 0.00087 127 2S 0.00041 0.00003 -0.00003 -0.00153 -0.00203 128 2PX 0.00040 -0.00074 0.00015 -0.00108 -0.00527 129 2PY 0.00005 -0.00021 -0.00010 -0.00119 0.00151 130 2PZ -0.00015 -0.00043 0.00048 -0.00062 -0.00528 131 3S 0.00126 -0.00011 0.00072 -0.00568 -0.00447 132 3PX 0.00041 -0.00065 0.00030 -0.00257 -0.00619 133 3PY 0.00009 -0.00022 -0.00002 -0.00037 0.00246 134 3PZ -0.00027 -0.00050 0.00030 0.00011 -0.00474 135 4XX -0.00002 0.00003 -0.00004 0.00032 0.00058 136 4YY -0.00001 0.00002 -0.00005 0.00012 0.00022 137 4ZZ -0.00002 0.00000 -0.00005 0.00004 -0.00048 138 4XY 0.00003 -0.00003 0.00001 0.00003 -0.00012 139 4XZ -0.00002 0.00001 0.00001 0.00008 0.00015 140 4YZ 0.00000 0.00002 -0.00001 -0.00010 -0.00020 141 19 O 1S 0.00018 0.00015 -0.00006 -0.00244 -0.00140 142 2S -0.00032 -0.00024 0.00018 0.00415 0.00216 143 2PX -0.00041 -0.00146 0.00062 0.01493 0.02743 144 2PY -0.00003 -0.00040 0.00048 -0.00161 -0.00405 145 2PZ -0.00015 -0.00075 0.00133 0.00401 0.02763 146 3S -0.00120 -0.00098 -0.00017 0.01954 0.01452 147 3PX -0.00049 -0.00119 0.00035 0.01455 0.02442 148 3PY 0.00005 -0.00023 0.00031 -0.00239 -0.00419 149 3PZ -0.00003 -0.00070 0.00117 0.00248 0.02001 150 4XX 0.00006 0.00008 0.00002 -0.00118 -0.00093 151 4YY 0.00000 0.00002 0.00002 -0.00057 -0.00010 152 4ZZ 0.00001 -0.00003 0.00004 -0.00054 -0.00031 153 4XY 0.00002 0.00005 -0.00002 -0.00069 -0.00094 154 4XZ 0.00001 0.00001 -0.00001 -0.00032 -0.00061 155 4YZ -0.00001 0.00000 -0.00003 0.00005 -0.00100 156 20 C 1S -0.00041 -0.00073 -0.00007 0.00560 0.00225 157 2S 0.00076 0.00166 0.00038 -0.01073 -0.00495 158 2PX 0.00078 0.00243 -0.00058 -0.02108 -0.01984 159 2PY 0.00055 0.00078 -0.00038 -0.00839 0.00003 160 2PZ 0.00024 0.00104 -0.00108 -0.00767 -0.02341 161 3S 0.00147 0.00187 0.00097 -0.03139 -0.02353 162 3PX 0.00010 0.00151 -0.00039 -0.00870 -0.01019 163 3PY 0.00074 0.00139 0.00053 -0.01769 -0.01766 164 3PZ 0.00069 0.00121 -0.00069 -0.00737 -0.01196 165 4XX -0.00014 -0.00015 -0.00011 0.00062 -0.00146 166 4YY 0.00000 0.00006 0.00005 -0.00027 0.00033 167 4ZZ 0.00006 -0.00003 0.00000 0.00005 0.00086 168 4XY -0.00003 0.00000 0.00003 -0.00054 -0.00067 169 4XZ -0.00001 -0.00002 -0.00004 -0.00135 -0.00275 170 4YZ -0.00008 -0.00013 0.00001 0.00052 -0.00084 171 21 H 1S 0.00055 0.00099 0.00022 -0.00289 0.01296 172 2S 0.00005 0.00005 -0.00053 0.01710 0.03371 173 22 C 1S -0.00001 -0.00024 0.00004 -0.00115 -0.00294 174 2S -0.00017 0.00035 -0.00007 0.00135 0.00495 175 2PX 0.00014 0.00177 -0.00057 0.00120 0.01093 176 2PY 0.00033 0.00015 0.00098 -0.00116 -0.00425 177 2PZ 0.00055 0.00112 -0.00037 0.00332 0.01176 178 3S -0.00078 0.00156 -0.00092 0.00825 0.01210 179 3PX 0.00058 0.00110 -0.00035 0.00182 0.01151 180 3PY 0.00063 0.00030 0.00092 -0.00614 -0.01206 181 3PZ -0.00012 0.00111 -0.00029 0.00324 0.00806 182 4XX 0.00012 -0.00002 -0.00003 0.00039 0.00064 183 4YY -0.00003 0.00004 0.00003 -0.00047 -0.00063 184 4ZZ -0.00005 -0.00008 0.00002 0.00004 -0.00006 185 4XY 0.00006 0.00009 -0.00005 -0.00090 -0.00122 186 4XZ 0.00001 0.00001 0.00000 0.00026 0.00055 187 4YZ 0.00001 0.00009 -0.00009 -0.00062 -0.00116 188 23 H 1S -0.00035 0.00006 -0.00025 -0.00247 -0.00400 189 2S 0.00002 0.00012 0.00043 -0.00975 -0.01735 101 102 103 104 105 101 12 H 1S 0.21404 102 2S 0.17436 0.16535 103 13 H 1S -0.00043 0.00040 0.21711 104 2S 0.00117 0.00183 0.17545 0.16461 105 14 H 1S 0.00057 0.00185 -0.02196 -0.02565 0.21712 106 2S -0.00370 -0.00149 -0.02565 -0.03262 0.17545 107 15 C 1S -0.00031 -0.00119 0.00109 -0.00020 0.00109 108 2S 0.00105 0.00377 -0.00249 -0.00066 -0.00249 109 2PX 0.00241 0.00917 -0.00172 -0.00001 -0.00172 110 2PY 0.00419 0.00610 0.00091 0.00045 -0.00091 111 2PZ -0.00261 -0.00021 -0.00615 0.00085 -0.00615 112 3S 0.00206 0.00800 -0.00643 -0.00422 -0.00644 113 3PX 0.00077 -0.00139 0.00008 0.00029 0.00007 114 3PY 0.00463 0.00671 -0.00237 -0.00363 0.00237 115 3PZ -0.00496 -0.00879 -0.00788 -0.00396 -0.00788 116 4XX -0.00070 -0.00269 0.00009 -0.00015 0.00009 117 4YY 0.00027 0.00044 -0.00008 -0.00012 -0.00008 118 4ZZ 0.00052 0.00215 0.00009 0.00024 0.00009 119 4XY -0.00055 -0.00105 0.00018 -0.00011 -0.00018 120 4XZ 0.00009 -0.00028 0.00010 0.00016 0.00010 121 4YZ -0.00047 -0.00082 0.00030 -0.00036 -0.00030 122 16 H 1S -0.00314 -0.01202 0.00055 -0.00087 0.00055 123 2S -0.00621 -0.02294 -0.00007 -0.00137 -0.00007 124 17 H 1S 0.00147 0.00858 -0.00145 0.00245 -0.00145 125 2S 0.00573 0.01584 0.00836 0.00938 0.00836 126 18 O 1S -0.00077 -0.00185 0.00100 -0.00012 -0.00029 127 2S 0.00248 0.00570 -0.00348 -0.00177 0.00087 128 2PX -0.00216 -0.01264 -0.00792 -0.00150 0.00077 129 2PY 0.00012 0.00372 0.00322 -0.00433 -0.00021 130 2PZ -0.00373 -0.02049 -0.01464 0.00108 0.00065 131 3S 0.00387 0.00790 0.00281 0.00882 -0.00105 132 3PX -0.00165 -0.01032 -0.00388 0.00125 -0.00077 133 3PY -0.00063 0.00249 0.00348 -0.00082 -0.00022 134 3PZ -0.00386 -0.01889 -0.01203 -0.00265 0.00132 135 4XX 0.00007 0.00020 -0.00013 0.00015 -0.00002 136 4YY 0.00014 0.00048 -0.00035 -0.00091 0.00003 137 4ZZ 0.00022 0.00009 -0.00020 -0.00062 -0.00007 138 4XY -0.00010 -0.00051 -0.00006 0.00020 -0.00013 139 4XZ -0.00007 -0.00021 0.00037 0.00043 -0.00003 140 4YZ 0.00022 0.00011 -0.00071 0.00005 0.00011 141 19 O 1S 0.00273 0.00417 -0.00029 -0.00071 0.00099 142 2S -0.00508 -0.00822 0.00087 0.00249 -0.00348 143 2PX -0.02055 -0.05011 0.00077 -0.00150 -0.00791 144 2PY 0.00017 0.00078 0.00021 -0.00290 -0.00321 145 2PZ -0.01207 -0.03542 0.00065 -0.00917 -0.01463 146 3S -0.02107 -0.02806 -0.00106 -0.00195 0.00282 147 3PX -0.01922 -0.04218 -0.00077 -0.00369 -0.00388 148 3PY 0.00157 0.00168 0.00022 -0.00168 -0.00348 149 3PZ -0.00950 -0.03073 0.00131 -0.00507 -0.01203 150 4XX 0.00136 0.00184 -0.00002 -0.00014 -0.00013 151 4YY 0.00023 0.00045 0.00003 0.00026 -0.00035 152 4ZZ 0.00012 0.00006 -0.00007 0.00029 -0.00020 153 4XY 0.00079 0.00202 0.00013 0.00024 0.00006 154 4XZ 0.00048 0.00064 -0.00003 -0.00029 0.00037 155 4YZ 0.00005 0.00039 -0.00011 0.00011 0.00071 156 20 C 1S -0.00662 -0.00855 -0.00010 -0.00075 -0.00038 157 2S 0.01281 0.01771 -0.00095 -0.00068 0.00272 158 2PX 0.02882 0.06542 0.00314 -0.00173 0.00741 159 2PY 0.01030 0.01898 0.00186 0.00233 0.00176 160 2PZ 0.01918 0.04302 0.00130 -0.00221 0.00678 161 3S 0.03014 0.04595 0.00961 0.01498 -0.00433 162 3PX 0.01474 0.03531 -0.00077 -0.00663 0.01344 163 3PY 0.01888 0.02789 -0.00454 -0.00923 0.00854 164 3PZ 0.01983 0.03931 0.00621 0.00598 -0.00301 165 4XX -0.00147 -0.00035 0.00000 0.00009 0.00119 166 4YY 0.00012 0.00015 0.00002 -0.00015 -0.00013 167 4ZZ 0.00003 -0.00124 -0.00006 -0.00026 -0.00057 168 4XY 0.00014 -0.00024 -0.00050 -0.00126 0.00009 169 4XZ 0.00094 0.00234 -0.00020 -0.00045 0.00030 170 4YZ -0.00095 -0.00230 -0.00051 -0.00108 -0.00024 171 21 H 1S 0.00413 0.00471 0.00152 0.00325 -0.00196 172 2S -0.01030 -0.01672 0.00529 0.00971 -0.01020 173 22 C 1S -0.00013 -0.00080 -0.00038 -0.00041 -0.00011 174 2S -0.00034 0.00037 0.00273 0.00290 -0.00094 175 2PX 0.00833 0.02882 0.00741 0.01787 0.00315 176 2PY -0.00071 -0.00598 -0.00176 -0.00235 -0.00186 177 2PZ 0.00548 0.02657 0.00678 0.01625 0.00129 178 3S 0.00220 0.00808 -0.00433 -0.00757 0.00962 179 3PX 0.00535 0.02057 0.01344 0.02286 -0.00076 180 3PY 0.00646 0.00280 -0.00853 -0.01387 0.00454 181 3PZ 0.00555 0.01914 -0.00302 0.00057 0.00621 182 4XX -0.00016 0.00090 0.00119 0.00110 0.00000 183 4YY 0.00037 0.00022 -0.00013 -0.00007 0.00002 184 4ZZ -0.00038 -0.00168 -0.00057 -0.00047 -0.00006 185 4XY 0.00126 0.00296 -0.00009 -0.00039 0.00050 186 4XZ -0.00027 -0.00026 0.00030 0.00057 -0.00020 187 4YZ 0.00132 0.00265 0.00024 -0.00025 0.00051 188 23 H 1S 0.00313 0.00107 -0.00196 -0.00481 0.00152 189 2S 0.01018 0.00772 -0.01021 -0.01642 0.00529 106 107 108 109 110 106 2S 0.16461 107 15 C 1S -0.00020 2.05023 108 2S -0.00066 -0.06648 0.34655 109 2PX -0.00001 0.01631 -0.02965 0.41475 110 2PY -0.00045 0.00000 -0.00001 0.00001 0.28590 111 2PZ 0.00086 -0.01500 0.02729 0.04767 0.00002 112 3S -0.00422 -0.15430 0.26711 -0.04512 -0.00001 113 3PX 0.00029 0.01016 -0.02411 0.14634 0.00001 114 3PY 0.00363 0.00000 0.00000 0.00001 0.07634 115 3PZ -0.00396 -0.01131 0.02314 0.00595 0.00001 116 4XX -0.00015 -0.01762 0.00004 -0.02003 -0.00001 117 4YY -0.00012 -0.01281 -0.01105 0.01679 0.00000 118 4ZZ 0.00024 -0.01807 0.00086 0.00644 0.00000 119 4XY 0.00011 0.00000 0.00000 -0.00001 0.02129 120 4XZ 0.00016 -0.00144 0.00315 -0.01660 0.00000 121 4YZ 0.00036 0.00000 0.00000 0.00000 -0.01824 122 16 H 1S -0.00088 -0.06067 0.12620 -0.26217 -0.00004 123 2S -0.00138 -0.01209 0.03469 -0.21218 -0.00003 124 17 H 1S 0.00245 -0.06158 0.12817 0.05367 0.00002 125 2S 0.00939 -0.01161 0.03518 0.05655 0.00002 126 18 O 1S -0.00071 0.00261 -0.00063 -0.01590 0.02586 127 2S 0.00249 -0.00453 -0.00086 0.03857 -0.06152 128 2PX -0.00151 0.02558 -0.05159 -0.06550 0.13435 129 2PY 0.00289 -0.05672 0.12407 0.15301 -0.21698 130 2PZ -0.00918 -0.02102 0.04272 0.05098 -0.12546 131 3S -0.00194 0.02251 -0.05386 0.02856 -0.03423 132 3PX -0.00370 0.00745 -0.01693 -0.04138 0.05731 133 3PY 0.00168 -0.03382 0.07382 0.09151 -0.13535 134 3PZ -0.00507 -0.00561 0.01236 0.01370 -0.06081 135 4XX -0.00014 -0.00005 -0.00053 -0.00976 0.00190 136 4YY 0.00026 -0.00693 0.01271 0.01187 -0.01029 137 4ZZ 0.00029 0.00035 -0.00089 -0.00029 0.00132 138 4XY -0.00024 0.00331 -0.00620 0.00236 0.00329 139 4XZ -0.00029 0.00132 -0.00186 0.00193 0.00114 140 4YZ -0.00011 -0.00332 0.00622 0.00480 -0.00472 141 19 O 1S -0.00012 0.00261 -0.00063 -0.01589 -0.02587 142 2S -0.00177 -0.00453 -0.00086 0.03856 0.06153 143 2PX -0.00152 0.02557 -0.05156 -0.06543 -0.13430 144 2PY 0.00433 0.05672 -0.12407 -0.15296 -0.21702 145 2PZ 0.00107 -0.02103 0.04272 0.05097 0.12550 146 3S 0.00882 0.02251 -0.05386 0.02856 0.03424 147 3PX 0.00124 0.00744 -0.01692 -0.04135 -0.05727 148 3PY 0.00082 0.03382 -0.07381 -0.09147 -0.13537 149 3PZ -0.00266 -0.00561 0.01236 0.01370 0.06083 150 4XX 0.00015 -0.00005 -0.00053 -0.00976 -0.00190 151 4YY -0.00091 -0.00693 0.01271 0.01186 0.01029 152 4ZZ -0.00062 0.00035 -0.00089 -0.00028 -0.00132 153 4XY -0.00020 -0.00330 0.00620 -0.00236 0.00329 154 4XZ 0.00043 0.00132 -0.00186 0.00193 -0.00114 155 4YZ -0.00005 0.00332 -0.00622 -0.00480 -0.00472 156 20 C 1S -0.00041 -0.00280 0.00541 0.01126 0.00124 157 2S 0.00290 0.00522 -0.01468 -0.02881 -0.00307 158 2PX 0.01787 -0.00902 0.02253 0.02613 0.04068 159 2PY 0.00234 -0.00940 0.02968 0.01727 -0.01888 160 2PZ 0.01626 0.00238 -0.00500 -0.02083 -0.03272 161 3S -0.00757 0.00618 -0.00903 -0.04398 0.02061 162 3PX 0.02286 -0.00602 0.01120 0.01723 0.03478 163 3PY 0.01388 -0.00629 0.01390 -0.00109 -0.03131 164 3PZ 0.00059 0.00013 0.00468 -0.00866 -0.02149 165 4XX 0.00110 -0.00032 0.00102 0.00420 -0.00030 166 4YY -0.00007 0.00082 -0.00209 -0.00342 -0.00261 167 4ZZ -0.00047 -0.00093 0.00192 0.00300 0.00348 168 4XY 0.00038 -0.00159 0.00368 0.00479 0.00903 169 4XZ 0.00057 0.00004 -0.00077 -0.00315 -0.00029 170 4YZ 0.00025 0.00151 -0.00355 -0.00422 -0.00626 171 21 H 1S -0.00481 -0.00723 0.01939 0.02077 0.02875 172 2S -0.01641 -0.00748 0.02080 0.03120 0.03026 173 22 C 1S -0.00075 -0.00280 0.00540 0.01126 -0.00124 174 2S -0.00067 0.00522 -0.01467 -0.02881 0.00307 175 2PX -0.00172 -0.00902 0.02253 0.02614 -0.04068 176 2PY -0.00231 0.00940 -0.02967 -0.01726 -0.01889 177 2PZ -0.00220 0.00238 -0.00500 -0.02083 0.03271 178 3S 0.01500 0.00617 -0.00902 -0.04397 -0.02062 179 3PX -0.00662 -0.00602 0.01121 0.01725 -0.03478 180 3PY 0.00922 0.00629 -0.01390 0.00108 -0.03132 181 3PZ 0.00598 0.00012 0.00468 -0.00866 0.02147 182 4XX 0.00009 -0.00032 0.00102 0.00420 0.00030 183 4YY -0.00015 0.00082 -0.00209 -0.00342 0.00262 184 4ZZ -0.00026 -0.00093 0.00192 0.00300 -0.00348 185 4XY 0.00126 0.00159 -0.00367 -0.00479 0.00902 186 4XZ -0.00045 0.00004 -0.00077 -0.00315 0.00029 187 4YZ 0.00108 -0.00151 0.00355 0.00422 -0.00626 188 23 H 1S 0.00325 -0.00723 0.01939 0.02077 -0.02874 189 2S 0.00971 -0.00748 0.02079 0.03119 -0.03025 111 112 113 114 115 111 2PZ 0.42969 112 3S 0.04944 0.24012 113 3PX 0.00509 -0.02220 0.06032 114 3PY 0.00001 0.00000 0.00000 0.02914 115 3PZ 0.14561 0.02104 0.00047 0.00000 0.06328 116 4XX -0.01311 0.00142 -0.00471 0.00000 -0.00098 117 4YY -0.01465 -0.01308 0.00613 0.00000 -0.00458 118 4ZZ 0.02472 0.00438 -0.00034 0.00000 0.00450 119 4XY 0.00000 0.00000 0.00000 0.00434 0.00000 120 4XZ 0.00819 0.00468 -0.00527 0.00000 0.00362 121 4YZ 0.00001 0.00000 0.00000 -0.00323 0.00000 122 16 H 1S -0.09476 0.10663 -0.08851 -0.00001 -0.01259 123 2S -0.09298 0.02616 -0.06000 -0.00001 -0.00540 124 17 H 1S 0.27248 0.11823 0.00187 0.00001 0.08529 125 2S 0.22083 0.03948 0.00145 0.00001 0.05039 126 18 O 1S 0.01294 0.02978 0.00351 0.00250 -0.00285 127 2S -0.03124 -0.07506 -0.00817 -0.00232 0.00610 128 2PX 0.05317 -0.03359 -0.00166 0.05726 0.05580 129 2PY -0.13224 0.09769 0.05592 -0.02407 -0.04952 130 2PZ -0.05175 0.01648 0.05036 -0.05838 0.03513 131 3S -0.02217 -0.13591 -0.01467 0.00494 0.01642 132 3PX 0.01457 -0.01001 0.00237 0.02696 0.03262 133 3PY -0.07913 0.05883 0.03283 -0.01236 -0.02877 134 3PZ -0.04177 -0.00446 0.02928 -0.03098 0.02439 135 4XX -0.00019 0.00107 -0.00301 0.00032 0.00068 136 4YY -0.01011 0.01017 0.00408 -0.00128 -0.00379 137 4ZZ 0.00820 0.00093 -0.00004 -0.00017 0.00155 138 4XY 0.00384 -0.00478 0.00168 0.00219 0.00267 139 4XZ -0.00303 -0.00074 0.00152 -0.00025 -0.00126 140 4YZ 0.00270 0.00449 0.00256 -0.00233 0.00294 141 19 O 1S 0.01294 0.02978 0.00351 -0.00249 -0.00284 142 2S -0.03125 -0.07506 -0.00817 0.00231 0.00610 143 2PX 0.05315 -0.03356 -0.00163 -0.05724 0.05578 144 2PY 0.13226 -0.09769 -0.05591 -0.02409 0.04953 145 2PZ -0.05179 0.01648 0.05035 0.05840 0.03510 146 3S -0.02217 -0.13590 -0.01467 -0.00495 0.01641 147 3PX 0.01457 -0.00999 0.00239 -0.02694 0.03260 148 3PY 0.07914 -0.05883 -0.03282 -0.01236 0.02878 149 3PZ -0.04179 -0.00446 0.02928 0.03099 0.02437 150 4XX -0.00019 0.00107 -0.00301 -0.00032 0.00068 151 4YY -0.01012 0.01017 0.00407 0.00128 -0.00379 152 4ZZ 0.00820 0.00093 -0.00004 0.00017 0.00155 153 4XY -0.00383 0.00478 -0.00168 0.00219 -0.00267 154 4XZ -0.00303 -0.00074 0.00152 0.00025 -0.00126 155 4YZ -0.00270 -0.00449 -0.00256 -0.00233 -0.00294 156 20 C 1S -0.00851 0.00876 0.00884 0.00102 -0.00683 157 2S 0.02033 -0.00962 -0.01564 -0.00329 0.01412 158 2PX -0.02479 0.04210 0.00581 0.03890 -0.01844 159 2PY -0.01724 0.04818 0.01455 -0.00025 -0.01565 160 2PZ 0.00548 -0.00157 -0.02155 -0.02527 0.00149 161 3S 0.03754 0.00756 -0.02343 0.00817 0.01146 162 3PX -0.01851 0.01702 -0.00031 0.01616 -0.00867 163 3PY 0.00237 0.02187 -0.00127 -0.00246 -0.00384 164 3PZ -0.00072 0.01469 -0.01086 -0.00597 -0.00495 165 4XX -0.00233 -0.00034 -0.00021 -0.00235 -0.00322 166 4YY 0.00273 -0.00151 -0.00138 0.00092 0.00139 167 4ZZ -0.00311 0.00126 0.00313 0.00143 0.00066 168 4XY -0.00487 0.00332 0.00287 0.00429 -0.00142 169 4XZ 0.00271 0.00080 -0.00135 0.00160 -0.00099 170 4YZ 0.00266 -0.00459 -0.00122 -0.00304 0.00192 171 21 H 1S -0.01797 0.02894 0.01522 0.02203 -0.00651 172 2S -0.03161 0.02493 0.02171 0.01994 -0.00843 173 22 C 1S -0.00851 0.00876 0.00884 -0.00102 -0.00682 174 2S 0.02032 -0.00962 -0.01564 0.00329 0.01411 175 2PX -0.02478 0.04211 0.00582 -0.03891 -0.01845 176 2PY 0.01723 -0.04817 -0.01455 -0.00026 0.01564 177 2PZ 0.00549 -0.00158 -0.02156 0.02526 0.00147 178 3S 0.03756 0.00757 -0.02344 -0.00818 0.01147 179 3PX -0.01851 0.01703 -0.00030 -0.01617 -0.00867 180 3PY -0.00237 -0.02188 0.00127 -0.00246 0.00385 181 3PZ -0.00070 0.01468 -0.01086 0.00596 -0.00494 182 4XX -0.00233 -0.00034 -0.00021 0.00235 -0.00322 183 4YY 0.00273 -0.00151 -0.00139 -0.00091 0.00139 184 4ZZ -0.00311 0.00127 0.00313 -0.00143 0.00066 185 4XY 0.00487 -0.00332 -0.00287 0.00429 0.00142 186 4XZ 0.00270 0.00081 -0.00135 -0.00160 -0.00099 187 4YZ -0.00266 0.00459 0.00122 -0.00304 -0.00192 188 23 H 1S -0.01796 0.02893 0.01523 -0.02202 -0.00650 189 2S -0.03160 0.02492 0.02172 -0.01993 -0.00841 116 117 118 119 120 116 4XX 0.00296 117 4YY -0.00099 0.00328 118 4ZZ -0.00153 -0.00132 0.00318 119 4XY 0.00000 0.00000 0.00000 0.00247 120 4XZ 0.00050 -0.00070 -0.00014 0.00000 0.00121 121 4YZ 0.00000 0.00000 0.00000 -0.00091 0.00000 122 16 H 1S 0.01827 -0.01177 -0.01030 0.00000 0.00962 123 2S 0.01930 -0.00675 -0.01396 0.00000 0.00800 124 17 H 1S -0.01171 -0.01246 0.02016 0.00000 0.00350 125 2S -0.01459 -0.00840 0.02148 0.00000 0.00098 126 18 O 1S 0.00214 -0.00587 0.00222 0.00402 0.00158 127 2S -0.00437 0.01418 -0.00428 -0.00963 -0.00403 128 2PX 0.02167 -0.01437 -0.00558 -0.00426 0.00205 129 2PY 0.00251 -0.00317 -0.00030 -0.02026 -0.01240 130 2PZ 0.00979 0.01411 -0.02537 -0.01736 0.00416 131 3S -0.00738 0.02247 -0.00806 -0.00838 -0.00220 132 3PX 0.01471 -0.00793 -0.00616 -0.00545 0.00156 133 3PY 0.00190 -0.00237 -0.00008 -0.01307 -0.00762 134 3PZ 0.00895 0.00884 -0.01828 -0.01079 0.00327 135 4XX 0.00084 -0.00061 -0.00030 -0.00006 0.00045 136 4YY 0.00011 -0.00027 0.00002 -0.00087 -0.00094 137 4ZZ -0.00047 -0.00041 0.00077 0.00036 0.00023 138 4XY 0.00074 -0.00054 -0.00002 -0.00039 -0.00021 139 4XZ 0.00003 0.00027 -0.00034 0.00016 -0.00001 140 4YZ 0.00005 0.00052 -0.00072 -0.00064 0.00023 141 19 O 1S 0.00214 -0.00587 0.00222 -0.00402 0.00158 142 2S -0.00437 0.01418 -0.00427 0.00963 -0.00403 143 2PX 0.02167 -0.01436 -0.00559 0.00427 0.00204 144 2PY -0.00249 0.00316 0.00029 -0.02026 0.01240 145 2PZ 0.00978 0.01412 -0.02537 0.01736 0.00416 146 3S -0.00738 0.02247 -0.00806 0.00837 -0.00220 147 3PX 0.01471 -0.00793 -0.00616 0.00546 0.00156 148 3PY -0.00189 0.00236 0.00007 -0.01307 0.00762 149 3PZ 0.00895 0.00885 -0.01828 0.01079 0.00327 150 4XX 0.00085 -0.00061 -0.00030 0.00006 0.00045 151 4YY 0.00011 -0.00027 0.00002 0.00087 -0.00094 152 4ZZ -0.00047 -0.00041 0.00077 -0.00036 0.00023 153 4XY -0.00074 0.00054 0.00002 -0.00039 0.00021 154 4XZ 0.00003 0.00027 -0.00034 -0.00016 -0.00001 155 4YZ -0.00005 -0.00052 0.00072 -0.00064 -0.00023 156 20 C 1S -0.00146 0.00204 -0.00085 -0.00085 -0.00004 157 2S 0.00360 -0.00454 0.00142 0.00200 -0.00017 158 2PX -0.00788 0.00922 -0.00420 -0.00095 0.00308 159 2PY 0.00167 -0.00476 0.00198 -0.00090 0.00001 160 2PZ 0.00539 -0.00653 0.00278 0.00317 -0.00223 161 3S 0.00042 -0.00439 0.00313 0.00073 0.00205 162 3PX -0.00289 0.00399 -0.00186 0.00349 0.00017 163 3PY -0.00021 -0.00207 0.00166 -0.00248 0.00032 164 3PZ 0.00131 -0.00334 0.00197 -0.00092 -0.00070 165 4XX -0.00059 -0.00021 0.00099 -0.00005 -0.00062 166 4YY -0.00008 0.00014 -0.00010 -0.00051 0.00029 167 4ZZ 0.00052 0.00041 -0.00098 0.00054 0.00015 168 4XY 0.00017 0.00003 -0.00033 0.00035 -0.00024 169 4XZ -0.00070 0.00016 0.00039 -0.00068 0.00037 170 4YZ 0.00026 0.00007 -0.00017 0.00001 0.00021 171 21 H 1S -0.00053 0.00076 -0.00173 0.00022 0.00060 172 2S 0.00085 0.00135 -0.00331 0.00055 -0.00027 173 22 C 1S -0.00146 0.00204 -0.00085 0.00085 -0.00004 174 2S 0.00360 -0.00454 0.00142 -0.00200 -0.00017 175 2PX -0.00788 0.00922 -0.00420 0.00095 0.00308 176 2PY -0.00167 0.00476 -0.00198 -0.00091 -0.00001 177 2PZ 0.00539 -0.00653 0.00278 -0.00317 -0.00223 178 3S 0.00042 -0.00439 0.00314 -0.00073 0.00205 179 3PX -0.00289 0.00399 -0.00186 -0.00349 0.00017 180 3PY 0.00021 0.00207 -0.00166 -0.00248 -0.00032 181 3PZ 0.00131 -0.00334 0.00197 0.00092 -0.00070 182 4XX -0.00059 -0.00021 0.00099 0.00005 -0.00062 183 4YY -0.00009 0.00014 -0.00010 0.00051 0.00029 184 4ZZ 0.00052 0.00041 -0.00098 -0.00054 0.00015 185 4XY -0.00017 -0.00003 0.00033 0.00035 0.00024 186 4XZ -0.00070 0.00016 0.00039 0.00068 0.00037 187 4YZ -0.00026 -0.00007 0.00017 0.00001 -0.00021 188 23 H 1S -0.00053 0.00076 -0.00173 -0.00022 0.00060 189 2S 0.00085 0.00136 -0.00332 -0.00055 -0.00027 121 122 123 124 125 121 4YZ 0.00240 122 16 H 1S 0.00000 0.22324 123 2S 0.00000 0.17382 0.16799 124 17 H 1S 0.00000 -0.04515 -0.08157 0.22307 125 2S 0.00000 -0.08008 -0.10413 0.17402 0.17390 126 18 O 1S -0.00384 0.01030 0.00523 0.00882 0.00380 127 2S 0.00934 -0.02485 -0.01381 -0.02026 -0.00804 128 2PX -0.01706 0.06007 0.10765 -0.01765 -0.05783 129 2PY 0.01881 -0.01621 -0.03907 -0.01427 -0.03373 130 2PZ -0.01101 0.03283 0.08456 -0.07324 -0.14385 131 3S 0.00767 -0.04233 -0.01280 -0.04231 -0.01944 132 3PX -0.01063 0.04934 0.07994 -0.02176 -0.05371 133 3PY 0.01209 -0.00919 -0.02316 -0.00879 -0.02169 134 3PZ -0.00922 0.03362 0.07526 -0.06277 -0.10769 135 4XX -0.00036 0.00641 0.00592 -0.00169 -0.00269 136 4YY 0.00088 -0.00047 -0.00329 0.00011 -0.00215 137 4ZZ -0.00007 -0.00220 -0.00256 0.00543 0.00591 138 4XY -0.00048 -0.00197 0.00153 -0.00048 -0.00124 139 4XZ -0.00031 -0.00099 -0.00005 -0.00271 -0.00230 140 4YZ -0.00043 0.00007 0.00097 0.00172 -0.00268 141 19 O 1S 0.00384 0.01031 0.00523 0.00882 0.00380 142 2S -0.00934 -0.02485 -0.01381 -0.02026 -0.00804 143 2PX 0.01706 0.06006 0.10763 -0.01764 -0.05781 144 2PY 0.01882 0.01624 0.03912 0.01426 0.03370 145 2PZ 0.01100 0.03282 0.08454 -0.07323 -0.14381 146 3S -0.00768 -0.04234 -0.01282 -0.04230 -0.01943 147 3PX 0.01062 0.04933 0.07991 -0.02175 -0.05369 148 3PY 0.01210 0.00921 0.02319 0.00878 0.02167 149 3PZ 0.00921 0.03361 0.07525 -0.06277 -0.10766 150 4XX 0.00036 0.00641 0.00592 -0.00169 -0.00269 151 4YY -0.00088 -0.00047 -0.00329 0.00011 -0.00215 152 4ZZ 0.00007 -0.00220 -0.00256 0.00543 0.00591 153 4XY -0.00048 0.00197 -0.00153 0.00048 0.00123 154 4XZ 0.00031 -0.00099 -0.00005 -0.00271 -0.00230 155 4YZ -0.00043 -0.00007 -0.00097 -0.00172 0.00268 156 20 C 1S 0.00005 -0.00470 -0.00408 -0.00289 -0.00162 157 2S 0.00002 0.01249 0.01246 0.00535 0.00091 158 2PX 0.00285 -0.02114 -0.04376 -0.00925 -0.01378 159 2PY 0.00220 0.00567 -0.00610 0.00498 -0.00199 160 2PZ 0.00166 0.01095 -0.00413 0.00845 0.00893 161 3S -0.00096 0.01149 -0.00135 0.01994 0.01802 162 3PX 0.00043 -0.01121 -0.02450 -0.00693 -0.01034 163 3PY 0.00270 0.00270 -0.00760 0.00932 0.00664 164 3PZ 0.00220 0.00344 -0.01213 0.00674 0.00669 165 4XX -0.00094 -0.00349 -0.00589 0.00218 0.00550 166 4YY 0.00046 0.00060 0.00093 0.00015 0.00001 167 4ZZ 0.00030 0.00141 0.00389 -0.00331 -0.00594 168 4XY -0.00017 0.00014 0.00059 -0.00176 -0.00293 169 4XZ -0.00005 -0.00067 -0.00223 0.00214 0.00406 170 4YZ 0.00036 0.00148 0.00347 -0.00066 -0.00034 171 21 H 1S 0.00069 -0.00066 -0.00190 -0.00697 -0.01669 172 2S 0.00090 0.00023 0.00471 -0.01628 -0.02748 173 22 C 1S -0.00005 -0.00470 -0.00407 -0.00289 -0.00162 174 2S -0.00002 0.01248 0.01245 0.00535 0.00091 175 2PX -0.00285 -0.02115 -0.04378 -0.00923 -0.01375 176 2PY 0.00220 -0.00567 0.00609 -0.00498 0.00198 177 2PZ -0.00166 0.01094 -0.00414 0.00847 0.00897 178 3S 0.00096 0.01148 -0.00137 0.01996 0.01803 179 3PX -0.00044 -0.01121 -0.02451 -0.00693 -0.01034 180 3PY 0.00270 -0.00268 0.00763 -0.00934 -0.00666 181 3PZ -0.00220 0.00343 -0.01213 0.00675 0.00671 182 4XX 0.00094 -0.00349 -0.00589 0.00218 0.00550 183 4YY -0.00046 0.00060 0.00093 0.00015 0.00001 184 4ZZ -0.00030 0.00141 0.00390 -0.00331 -0.00595 185 4XY -0.00017 -0.00014 -0.00059 0.00176 0.00294 186 4XZ 0.00005 -0.00067 -0.00223 0.00214 0.00406 187 4YZ 0.00036 -0.00148 -0.00346 0.00066 0.00034 188 23 H 1S -0.00069 -0.00065 -0.00187 -0.00698 -0.01671 189 2S -0.00090 0.00025 0.00475 -0.01629 -0.02751 126 127 128 129 130 126 18 O 1S 2.07617 127 2S -0.17852 0.50326 128 2PX 0.01193 -0.02522 0.62838 129 2PY 0.03980 -0.07417 0.02420 0.65649 130 2PZ -0.00483 0.00410 0.14127 -0.03803 0.73532 131 3S -0.25025 0.60139 -0.05328 -0.21836 0.05357 132 3PX 0.00831 -0.01709 0.38926 0.03308 0.16002 133 3PY 0.02498 -0.04692 0.03297 0.42298 -0.03396 134 3PZ -0.00412 0.00396 0.14649 -0.04278 0.48988 135 4XX -0.01542 -0.00223 0.01331 -0.00386 0.00315 136 4YY -0.01261 -0.00825 -0.00183 0.04033 -0.00212 137 4ZZ -0.01308 -0.00726 -0.00440 -0.00475 -0.00749 138 4XY 0.00149 -0.00330 0.02684 0.00749 0.00426 139 4XZ 0.00386 -0.00826 -0.00222 -0.00148 0.00754 140 4YZ -0.00138 0.00283 0.00383 -0.00270 0.02912 141 19 O 1S 0.00097 -0.00182 0.00678 0.01024 -0.00701 142 2S -0.00182 0.00426 -0.01312 -0.02663 0.01230 143 2PX 0.00678 -0.01313 -0.01233 -0.00274 0.00606 144 2PY -0.01024 0.02662 0.00270 0.13340 -0.00480 145 2PZ -0.00701 0.01229 0.00606 0.00477 0.00049 146 3S -0.01230 0.02538 -0.05117 -0.05485 0.05301 147 3PX 0.00894 -0.01958 -0.00797 -0.00176 -0.00423 148 3PY -0.00419 0.01140 0.00443 0.10354 -0.00867 149 3PZ -0.00791 0.01508 0.00037 0.00115 0.01010 150 4XX 0.00029 -0.00037 0.00264 -0.00298 -0.00164 151 4YY 0.00035 -0.00113 -0.00076 0.00222 0.00044 152 4ZZ -0.00011 0.00041 0.00104 -0.00167 -0.00342 153 4XY -0.00085 0.00205 0.00013 0.00306 -0.00019 154 4XZ -0.00016 0.00058 -0.00079 0.00312 0.00099 155 4YZ 0.00062 -0.00139 0.00010 -0.00157 -0.00051 156 20 C 1S -0.00129 0.00616 0.00823 0.02280 -0.00061 157 2S 0.00454 -0.01450 -0.01877 -0.05431 0.00310 158 2PX -0.00807 0.02110 -0.04391 0.02892 -0.03378 159 2PY -0.00181 0.01649 0.03804 0.05634 -0.04375 160 2PZ 0.00528 -0.00810 -0.02781 -0.00892 -0.05354 161 3S -0.02384 0.04847 -0.02668 -0.13062 -0.00365 162 3PX -0.00216 0.00466 -0.04461 -0.01572 -0.03683 163 3PY 0.00897 -0.01490 0.00745 0.07114 -0.03160 164 3PZ -0.00232 0.00973 -0.00524 0.02546 -0.04260 165 4XX 0.00007 0.00015 -0.00250 -0.00132 -0.00205 166 4YY -0.00111 0.00170 0.00338 0.00516 -0.00175 167 4ZZ -0.00031 0.00077 0.00249 0.00015 0.00387 168 4XY -0.00022 0.00028 0.00686 0.00421 -0.00376 169 4XZ -0.00016 0.00043 -0.00002 0.00111 -0.00223 170 4YZ 0.00026 -0.00053 -0.00517 -0.00299 0.00259 171 21 H 1S -0.00265 0.00783 0.02603 0.02164 -0.00719 172 2S -0.00168 0.00592 0.04528 0.04585 -0.00174 173 22 C 1S 0.00456 -0.00848 -0.05722 -0.02710 0.03017 174 2S -0.00657 0.00976 0.12524 0.05489 -0.05563 175 2PX 0.02956 -0.06722 -0.19762 -0.10394 0.16617 176 2PY 0.00747 -0.02760 -0.10871 -0.03234 0.05818 177 2PZ -0.01988 0.04698 0.17302 0.06318 -0.05821 178 3S 0.03773 -0.09441 0.04539 0.07615 -0.06979 179 3PX -0.00344 0.01230 -0.03578 0.00339 0.07743 180 3PY 0.01121 -0.02297 -0.01926 0.05265 0.02173 181 3PZ 0.01010 -0.02345 0.03987 0.00719 -0.02658 182 4XX -0.00436 0.01092 -0.00561 0.01354 -0.03015 183 4YY 0.00165 -0.00372 -0.00747 -0.01638 0.00675 184 4ZZ 0.00024 -0.00008 0.00924 0.00241 0.02321 185 4XY -0.00515 0.01186 0.00783 -0.01147 -0.01350 186 4XZ 0.00435 -0.01007 -0.02252 -0.01251 -0.00380 187 4YZ 0.00352 -0.00774 -0.01171 0.00869 -0.00181 188 23 H 1S 0.01381 -0.02884 -0.01240 0.01631 0.04486 189 2S 0.01476 -0.02982 -0.01393 0.02131 0.07876 131 132 133 134 135 131 3S 0.77285 132 3PX -0.03269 0.25209 133 3PY -0.13844 0.03034 0.27433 134 3PZ 0.04007 0.13867 -0.03239 0.33508 135 4XX -0.00367 0.00773 -0.00194 0.00293 0.00095 136 4YY -0.01809 0.00009 0.02560 -0.00291 -0.00023 137 4ZZ -0.00847 -0.00339 -0.00311 -0.00490 0.00003 138 4XY -0.00511 0.01637 0.00556 0.00483 0.00039 139 4XZ -0.00798 -0.00074 -0.00127 0.00454 -0.00008 140 4YZ 0.00456 0.00498 -0.00210 0.01868 0.00016 141 19 O 1S -0.01229 0.00894 0.00419 -0.00791 0.00029 142 2S 0.02537 -0.01958 -0.01141 0.01508 -0.00037 143 2PX -0.05118 -0.00797 -0.00446 0.00037 0.00263 144 2PY 0.05483 0.00173 0.10353 -0.00117 0.00298 145 2PZ 0.05301 -0.00423 0.00864 0.01010 -0.00164 146 3S 0.07892 -0.04289 -0.02629 0.04407 -0.00096 147 3PX -0.04289 -0.00551 -0.00286 -0.00259 0.00128 148 3PY 0.02626 0.00284 0.07783 -0.00408 0.00161 149 3PZ 0.04407 -0.00259 0.00406 0.01502 -0.00106 150 4XX -0.00096 0.00128 -0.00161 -0.00106 0.00042 151 4YY -0.00484 -0.00003 0.00026 -0.00040 -0.00027 152 4ZZ 0.00053 0.00051 -0.00097 -0.00229 -0.00003 153 4XY 0.00296 0.00043 0.00232 0.00000 0.00005 154 4XZ 0.00047 -0.00025 0.00190 0.00055 -0.00003 155 4YZ -0.00225 0.00057 -0.00135 -0.00007 0.00000 156 20 C 1S -0.00637 0.00565 0.01371 0.00023 0.00048 157 2S -0.00024 -0.01351 -0.03637 0.00017 -0.00032 158 2PX 0.04437 -0.03740 0.02567 -0.03646 0.00183 159 2PY -0.02533 0.02237 0.04027 -0.03508 0.00343 160 2PZ -0.04287 -0.03337 -0.00695 -0.05139 0.00421 161 3S 0.09185 -0.01920 -0.08467 -0.00857 0.00007 162 3PX 0.01379 -0.03753 -0.00732 -0.03392 0.00093 163 3PY -0.04135 0.00245 0.04876 -0.02524 0.00159 164 3PZ -0.00883 -0.01196 0.01786 -0.03890 0.00276 165 4XX -0.00294 -0.00159 -0.00135 -0.00189 -0.00004 166 4YY 0.00284 0.00176 0.00394 -0.00074 0.00013 167 4ZZ 0.00111 0.00200 0.00012 0.00315 -0.00003 168 4XY 0.00040 0.00463 0.00255 -0.00118 -0.00036 169 4XZ 0.00183 0.00014 0.00088 -0.00126 -0.00005 170 4YZ -0.00035 -0.00255 -0.00214 0.00244 -0.00015 171 21 H 1S 0.01278 0.01794 0.01684 -0.00378 -0.00001 172 2S 0.00236 0.02952 0.03208 0.00109 0.00043 173 22 C 1S 0.01615 -0.02630 -0.02049 0.01369 -0.00410 174 2S -0.02382 0.06394 0.04186 -0.02389 0.00657 175 2PX -0.05827 -0.11812 -0.07242 0.07679 0.00401 176 2PY 0.03694 -0.05899 -0.02648 0.03420 -0.00789 177 2PZ 0.03631 0.08387 0.04920 -0.04763 0.00716 178 3S -0.14985 0.00998 0.05566 -0.04446 0.00724 179 3PX 0.01352 -0.02204 0.00327 0.03509 0.00372 180 3PY -0.01535 -0.00570 0.03275 0.01629 -0.00308 181 3PZ -0.03902 0.01124 0.00738 -0.02792 0.00427 182 4XX 0.00897 -0.00600 0.00914 -0.02100 -0.00034 183 4YY -0.00006 -0.00425 -0.01092 0.00439 -0.00010 184 4ZZ -0.00057 0.00817 0.00132 0.01601 0.00021 185 4XY 0.01638 0.00261 -0.00650 -0.00815 0.00022 186 4XZ -0.00819 -0.01441 -0.00880 -0.00437 -0.00032 187 4YZ -0.01328 -0.00719 0.00521 -0.00276 0.00006 188 23 H 1S -0.06873 -0.00100 0.00949 0.03318 0.00318 189 2S -0.05964 0.00492 0.01042 0.05541 0.00069 136 137 138 139 140 136 4YY 0.00288 137 4ZZ -0.00016 0.00071 138 4XY 0.00028 -0.00027 0.00152 139 4XZ 0.00001 -0.00008 -0.00008 0.00049 140 4YZ -0.00011 -0.00022 -0.00006 0.00026 0.00141 141 19 O 1S 0.00035 -0.00011 0.00085 -0.00016 -0.00062 142 2S -0.00113 0.00041 -0.00205 0.00058 0.00139 143 2PX -0.00076 0.00104 -0.00013 -0.00079 -0.00010 144 2PY -0.00222 0.00167 0.00306 -0.00312 -0.00157 145 2PZ 0.00044 -0.00342 0.00019 0.00099 0.00051 146 3S -0.00484 0.00053 -0.00296 0.00047 0.00225 147 3PX -0.00003 0.00051 -0.00043 -0.00025 -0.00057 148 3PY -0.00026 0.00097 0.00232 -0.00190 -0.00135 149 3PZ -0.00040 -0.00228 0.00000 0.00055 0.00007 150 4XX -0.00027 -0.00003 -0.00005 -0.00003 0.00000 151 4YY 0.00083 -0.00026 -0.00012 0.00015 0.00012 152 4ZZ -0.00026 0.00024 0.00001 -0.00007 -0.00006 153 4XY 0.00012 -0.00001 -0.00026 -0.00003 0.00013 154 4XZ 0.00015 -0.00007 0.00003 0.00003 0.00002 155 4YZ -0.00012 0.00006 0.00013 -0.00002 -0.00028 156 20 C 1S 0.00139 0.00109 -0.00089 0.00004 0.00074 157 2S -0.00221 -0.00131 0.00186 -0.00018 -0.00175 158 2PX 0.00110 -0.00247 -0.00228 0.00060 0.00163 159 2PY 0.00260 0.00260 -0.00561 0.00110 0.00373 160 2PZ 0.00180 -0.00101 -0.00040 -0.00045 -0.00009 161 3S -0.00720 -0.00216 -0.00025 0.00010 -0.00036 162 3PX 0.00001 -0.00108 -0.00241 0.00045 0.00043 163 3PY 0.00370 0.00114 -0.00102 -0.00055 0.00044 164 3PZ 0.00215 -0.00116 0.00007 -0.00065 -0.00009 165 4XX 0.00015 0.00026 -0.00037 0.00004 0.00011 166 4YY 0.00004 -0.00013 0.00043 -0.00025 -0.00024 167 4ZZ 0.00000 0.00003 -0.00018 0.00013 0.00030 168 4XY 0.00042 -0.00010 0.00034 -0.00002 -0.00028 169 4XZ -0.00011 0.00011 0.00009 -0.00009 -0.00013 170 4YZ -0.00028 0.00038 -0.00021 -0.00022 -0.00003 171 21 H 1S 0.00069 -0.00050 -0.00081 0.00096 0.00078 172 2S 0.00214 -0.00118 0.00029 0.00121 0.00077 173 22 C 1S -0.00145 -0.00050 -0.00464 0.00463 0.00250 174 2S 0.00143 -0.00032 0.00919 -0.00755 -0.00452 175 2PX -0.00470 -0.00068 -0.01025 0.00455 0.00984 176 2PY -0.00068 -0.00442 0.00304 0.00332 -0.00318 177 2PZ 0.00339 -0.00856 0.00954 0.00247 -0.00085 178 3S 0.00313 0.00194 0.00533 -0.00496 -0.00403 179 3PX 0.00003 -0.00278 -0.00164 0.00095 0.00480 180 3PY 0.00292 -0.00059 0.00190 0.00050 -0.00125 181 3PZ 0.00117 -0.00304 0.00202 0.00222 0.00036 182 4XX 0.00077 -0.00006 -0.00025 -0.00021 -0.00101 183 4YY -0.00086 0.00013 -0.00031 0.00013 0.00016 184 4ZZ 0.00009 -0.00010 0.00011 0.00025 0.00104 185 4XY -0.00087 -0.00010 0.00019 -0.00023 -0.00036 186 4XZ -0.00061 0.00032 -0.00098 0.00046 -0.00015 187 4YZ 0.00071 0.00032 -0.00048 -0.00017 0.00006 188 23 H 1S 0.00071 0.00465 -0.00297 -0.00407 0.00290 189 2S 0.00184 0.00372 -0.00316 -0.00183 0.00412 141 142 143 144 145 141 19 O 1S 2.07617 142 2S -0.17852 0.50327 143 2PX 0.01195 -0.02524 0.62837 144 2PY -0.03980 0.07417 -0.02418 0.65652 145 2PZ -0.00482 0.00409 0.14122 0.03808 0.73529 146 3S -0.25025 0.60138 -0.05338 0.21833 0.05353 147 3PX 0.00832 -0.01712 0.38924 -0.03306 0.15998 148 3PY -0.02498 0.04691 -0.03295 0.42298 0.03400 149 3PZ -0.00412 0.00395 0.14645 0.04284 0.48986 150 4XX -0.01542 -0.00223 0.01333 0.00386 0.00315 151 4YY -0.01261 -0.00825 -0.00183 -0.04033 -0.00212 152 4ZZ -0.01308 -0.00726 -0.00441 0.00475 -0.00748 153 4XY -0.00149 0.00330 -0.02684 0.00749 -0.00425 154 4XZ 0.00386 -0.00825 -0.00221 0.00148 0.00755 155 4YZ 0.00138 -0.00283 -0.00383 -0.00270 -0.02912 156 20 C 1S 0.00456 -0.00848 -0.05724 0.02709 0.03017 157 2S -0.00657 0.00976 0.12528 -0.05488 -0.05563 158 2PX 0.02957 -0.06724 -0.19764 0.10391 0.16621 159 2PY -0.00747 0.02760 0.10869 -0.03231 -0.05816 160 2PZ -0.01988 0.04698 0.17309 -0.06315 -0.05813 161 3S 0.03773 -0.09440 0.04539 -0.07615 -0.06979 162 3PX -0.00344 0.01231 -0.03578 -0.00342 0.07740 163 3PY -0.01122 0.02299 0.01926 0.05267 -0.02168 164 3PZ 0.01010 -0.02345 0.03987 -0.00718 -0.02658 165 4XX -0.00436 0.01093 -0.00560 -0.01355 -0.03015 166 4YY 0.00165 -0.00372 -0.00747 0.01637 0.00676 167 4ZZ 0.00024 -0.00008 0.00924 -0.00241 0.02321 168 4XY 0.00515 -0.01186 -0.00783 -0.01148 0.01349 169 4XZ 0.00435 -0.01007 -0.02252 0.01251 -0.00380 170 4YZ -0.00352 0.00774 0.01171 0.00870 0.00182 171 21 H 1S 0.01381 -0.02885 -0.01244 -0.01632 0.04482 172 2S 0.01477 -0.02984 -0.01400 -0.02133 0.07867 173 22 C 1S -0.00129 0.00616 0.00824 -0.02280 -0.00060 174 2S 0.00454 -0.01450 -0.01880 0.05430 0.00308 175 2PX -0.00808 0.02111 -0.04391 -0.02896 -0.03383 176 2PY 0.00181 -0.01649 -0.03806 0.05634 0.04376 177 2PZ 0.00528 -0.00810 -0.02782 0.00891 -0.05358 178 3S -0.02385 0.04849 -0.02671 0.13062 -0.00370 179 3PX -0.00216 0.00465 -0.04462 0.01565 -0.03688 180 3PY -0.00898 0.01491 -0.00746 0.07117 0.03164 181 3PZ -0.00232 0.00973 -0.00523 -0.02547 -0.04262 182 4XX 0.00007 0.00015 -0.00250 0.00132 -0.00205 183 4YY -0.00111 0.00170 0.00338 -0.00516 -0.00174 184 4ZZ -0.00031 0.00077 0.00249 -0.00015 0.00387 185 4XY 0.00022 -0.00028 -0.00686 0.00421 0.00376 186 4XZ -0.00016 0.00043 -0.00002 -0.00111 -0.00223 187 4YZ -0.00026 0.00053 0.00517 -0.00299 -0.00258 188 23 H 1S -0.00265 0.00783 0.02604 -0.02162 -0.00716 189 2S -0.00168 0.00593 0.04529 -0.04581 -0.00168 146 147 148 149 150 146 3S 0.77282 147 3PX -0.03276 0.25207 148 3PY 0.13842 -0.03032 0.27433 149 3PZ 0.04004 0.13864 0.03244 0.33507 150 4XX -0.00368 0.00774 0.00194 0.00294 0.00095 151 4YY -0.01809 0.00009 -0.02560 -0.00291 -0.00023 152 4ZZ -0.00847 -0.00339 0.00311 -0.00490 0.00003 153 4XY 0.00512 -0.01636 0.00556 -0.00483 -0.00039 154 4XZ -0.00798 -0.00074 0.00127 0.00455 -0.00008 155 4YZ -0.00456 -0.00498 -0.00210 -0.01868 -0.00016 156 20 C 1S 0.01613 -0.02632 0.02049 0.01369 -0.00411 157 2S -0.02381 0.06397 -0.04185 -0.02389 0.00658 158 2PX -0.05825 -0.11812 0.07240 0.07681 0.00400 159 2PY -0.03696 0.05898 -0.02645 -0.03419 0.00789 160 2PZ 0.03633 0.08392 -0.04918 -0.04759 0.00716 161 3S -0.14982 0.00999 -0.05566 -0.04446 0.00724 162 3PX 0.01354 -0.02204 -0.00329 0.03507 0.00372 163 3PY 0.01539 0.00571 0.03276 -0.01626 0.00308 164 3PZ -0.03901 0.01124 -0.00738 -0.02793 0.00427 165 4XX 0.00897 -0.00600 -0.00914 -0.02100 -0.00034 166 4YY -0.00006 -0.00425 0.01091 0.00439 -0.00010 167 4ZZ -0.00057 0.00816 -0.00132 0.01601 0.00021 168 4XY -0.01638 -0.00261 -0.00651 0.00814 -0.00022 169 4XZ -0.00819 -0.01441 0.00879 -0.00437 -0.00032 170 4YZ 0.01328 0.00719 0.00521 0.00276 -0.00006 171 21 H 1S -0.06875 -0.00103 -0.00949 0.03315 0.00318 172 2S -0.05969 0.00487 -0.01042 0.05534 0.00069 173 22 C 1S -0.00638 0.00566 -0.01371 0.00024 0.00048 174 2S -0.00024 -0.01353 0.03635 0.00014 -0.00031 175 2PX 0.04438 -0.03741 -0.02570 -0.03650 0.00183 176 2PY 0.02535 -0.02238 0.04026 0.03509 -0.00342 177 2PZ -0.04286 -0.03337 0.00694 -0.05142 0.00421 178 3S 0.09188 -0.01923 0.08466 -0.00862 0.00008 179 3PX 0.01379 -0.03753 0.00727 -0.03396 0.00093 180 3PY 0.04136 -0.00245 0.04879 0.02527 -0.00159 181 3PZ -0.00881 -0.01195 -0.01786 -0.03891 0.00276 182 4XX -0.00295 -0.00159 0.00135 -0.00189 -0.00004 183 4YY 0.00285 0.00176 -0.00394 -0.00074 0.00013 184 4ZZ 0.00111 0.00200 -0.00012 0.00316 -0.00003 185 4XY -0.00040 -0.00463 0.00255 0.00118 0.00036 186 4XZ 0.00183 0.00014 -0.00088 -0.00126 -0.00005 187 4YZ 0.00035 0.00255 -0.00213 -0.00244 0.00015 188 23 H 1S 0.01278 0.01794 -0.01682 -0.00376 -0.00001 189 2S 0.00236 0.02953 -0.03205 0.00113 0.00043 151 152 153 154 155 151 4YY 0.00288 152 4ZZ -0.00016 0.00071 153 4XY -0.00028 0.00027 0.00152 154 4XZ 0.00001 -0.00008 0.00008 0.00049 155 4YZ 0.00011 0.00022 -0.00006 -0.00026 0.00141 156 20 C 1S -0.00145 -0.00049 0.00464 0.00463 -0.00250 157 2S 0.00143 -0.00032 -0.00919 -0.00755 0.00452 158 2PX -0.00470 -0.00068 0.01025 0.00455 -0.00984 159 2PY 0.00068 0.00442 0.00304 -0.00331 -0.00319 160 2PZ 0.00339 -0.00856 -0.00955 0.00248 0.00084 161 3S 0.00313 0.00194 -0.00533 -0.00496 0.00404 162 3PX 0.00003 -0.00278 0.00164 0.00095 -0.00479 163 3PY -0.00292 0.00059 0.00190 -0.00050 -0.00125 164 3PZ 0.00117 -0.00304 -0.00202 0.00222 -0.00037 165 4XX 0.00077 -0.00006 0.00025 -0.00021 0.00101 166 4YY -0.00086 0.00013 0.00031 0.00013 -0.00016 167 4ZZ 0.00009 -0.00010 -0.00011 0.00025 -0.00104 168 4XY 0.00087 0.00010 0.00019 0.00023 -0.00036 169 4XZ -0.00061 0.00032 0.00098 0.00046 0.00015 170 4YZ -0.00071 -0.00031 -0.00048 0.00017 0.00006 171 21 H 1S 0.00071 0.00465 0.00297 -0.00406 -0.00290 172 2S 0.00184 0.00372 0.00316 -0.00183 -0.00411 173 22 C 1S 0.00140 0.00109 0.00089 0.00004 -0.00074 174 2S -0.00221 -0.00131 -0.00186 -0.00018 0.00175 175 2PX 0.00111 -0.00247 0.00229 0.00060 -0.00163 176 2PY -0.00261 -0.00260 -0.00561 -0.00110 0.00373 177 2PZ 0.00180 -0.00101 0.00040 -0.00044 0.00009 178 3S -0.00720 -0.00217 0.00026 0.00010 0.00036 179 3PX 0.00001 -0.00108 0.00241 0.00045 -0.00043 180 3PY -0.00370 -0.00114 -0.00102 0.00055 0.00044 181 3PZ 0.00215 -0.00116 -0.00007 -0.00064 0.00009 182 4XX 0.00015 0.00026 0.00037 0.00004 -0.00011 183 4YY 0.00004 -0.00013 -0.00043 -0.00025 0.00024 184 4ZZ 0.00000 0.00003 0.00018 0.00013 -0.00030 185 4XY -0.00042 0.00010 0.00035 0.00002 -0.00028 186 4XZ -0.00011 0.00011 -0.00009 -0.00009 0.00013 187 4YZ 0.00028 -0.00038 -0.00021 0.00022 -0.00003 188 23 H 1S 0.00069 -0.00050 0.00081 0.00096 -0.00078 189 2S 0.00214 -0.00118 -0.00029 0.00121 -0.00077 156 157 158 159 160 156 20 C 1S 2.05292 157 2S -0.06290 0.33278 158 2PX -0.01238 0.01753 0.34115 159 2PY 0.00424 -0.01232 0.03570 0.42503 160 2PZ 0.01363 -0.02548 0.01989 -0.02819 0.38254 161 3S -0.17952 0.27786 0.09325 0.01090 -0.01279 162 3PX -0.02124 0.04159 0.15699 0.03005 0.07678 163 3PY 0.00798 -0.00542 0.04402 0.11394 0.02348 164 3PZ -0.00009 -0.01563 0.07158 0.01129 0.17699 165 4XX -0.01258 -0.01104 -0.01125 0.00835 0.01264 166 4YY -0.01770 0.00064 0.00662 -0.01081 -0.00664 167 4ZZ -0.01407 -0.00734 0.00189 0.01042 -0.00397 168 4XY -0.00104 0.00202 0.00502 -0.00151 -0.01123 169 4XZ 0.00351 -0.00833 0.01125 -0.00894 -0.00315 170 4YZ 0.00392 -0.00805 -0.01150 -0.00858 0.00858 171 21 H 1S -0.06745 0.13367 0.07812 0.17635 -0.18051 172 2S -0.01790 0.04137 0.03827 0.14031 -0.16171 173 22 C 1S 0.01905 -0.04081 -0.00926 0.08070 -0.00790 174 2S -0.04081 0.07664 0.01781 -0.16695 0.01260 175 2PX -0.00922 0.01773 0.12908 0.00691 0.09011 176 2PY -0.08071 0.16698 -0.00680 -0.31473 -0.03305 177 2PZ -0.00787 0.01256 0.09006 0.03307 0.13320 178 3S 0.00600 0.02459 0.04097 -0.14154 0.06003 179 3PX -0.00181 0.00018 0.08109 0.00501 0.05316 180 3PY -0.00013 0.01856 -0.01242 -0.09249 -0.01520 181 3PZ -0.00300 0.01271 0.05608 0.03580 0.09229 182 4XX 0.00329 -0.00781 0.00200 0.01367 0.00098 183 4YY -0.00641 0.01141 -0.00099 -0.00782 0.00092 184 4ZZ 0.00325 -0.00754 -0.00293 0.00958 -0.00499 185 4XY -0.00022 0.00064 0.01146 0.00391 0.00385 186 4XZ -0.00109 0.00248 -0.00059 -0.00379 -0.00048 187 4YZ 0.00101 -0.00202 0.00374 0.00002 0.01406 188 23 H 1S 0.01630 -0.03525 -0.00841 0.04328 0.00095 189 2S 0.01924 -0.03698 -0.01890 0.06452 0.01498 161 162 163 164 165 161 3S 0.31731 162 3PX 0.06760 0.09923 163 3PY -0.01009 0.02677 0.05249 164 3PZ 0.01525 0.05852 0.02395 0.10081 165 4XX -0.00921 -0.00275 0.00199 0.00430 0.00279 166 4YY 0.00104 0.00037 -0.00113 -0.00160 -0.00096 167 4ZZ -0.00576 0.00050 0.00154 -0.00197 -0.00042 168 4XY 0.00382 0.00055 -0.00185 -0.00405 -0.00081 169 4XZ -0.00260 0.00146 -0.00078 0.00122 -0.00014 170 4YZ -0.01208 -0.00454 -0.00124 0.00071 0.00048 171 21 H 1S 0.13352 0.02567 0.03567 -0.06275 -0.00942 172 2S 0.04164 -0.00207 0.02043 -0.06025 -0.00735 173 22 C 1S 0.00600 -0.00183 0.00011 -0.00300 0.00329 174 2S 0.02459 0.00021 -0.01854 0.01272 -0.00781 175 2PX 0.04089 0.08108 0.01242 0.05612 0.00202 176 2PY 0.14155 -0.00495 -0.09245 -0.03582 -0.01367 177 2PZ 0.05992 0.05311 0.01516 0.09228 0.00098 178 3S -0.04583 0.01912 0.00966 0.03189 -0.00488 179 3PX 0.01908 0.04217 0.01204 0.04338 0.00070 180 3PY -0.00963 -0.01205 -0.01466 -0.01647 -0.00402 181 3PZ 0.03183 0.04335 0.01644 0.05673 0.00242 182 4XX -0.00489 0.00069 0.00401 0.00242 0.00059 183 4YY 0.01061 0.00162 -0.00310 -0.00113 -0.00025 184 4ZZ -0.00772 -0.00303 0.00162 -0.00286 0.00017 185 4XY 0.00660 0.00625 0.00141 0.00413 -0.00019 186 4XZ 0.00299 0.00036 -0.00216 -0.00161 0.00001 187 4YZ -0.00433 0.00432 0.00326 0.00708 0.00058 188 23 H 1S -0.06631 -0.00323 0.02772 0.00001 0.00324 189 2S -0.05820 -0.00222 0.02804 0.00226 0.00471 166 167 168 169 170 166 4YY 0.00119 167 4ZZ -0.00014 0.00147 168 4XY 0.00014 0.00047 0.00154 169 4XZ 0.00062 -0.00038 0.00033 0.00159 170 4YZ -0.00009 0.00011 -0.00059 -0.00003 0.00176 171 21 H 1S 0.00045 0.00453 0.00713 -0.00423 -0.01373 172 2S 0.00036 0.00606 0.00610 -0.00365 -0.01066 173 22 C 1S -0.00641 0.00325 0.00022 -0.00109 -0.00101 174 2S 0.01141 -0.00754 -0.00065 0.00248 0.00202 175 2PX -0.00100 -0.00293 -0.01146 -0.00059 -0.00374 176 2PY 0.00782 -0.00958 0.00389 0.00379 0.00001 177 2PZ 0.00092 -0.00499 -0.00385 -0.00047 -0.01406 178 3S 0.01060 -0.00772 -0.00661 0.00299 0.00433 179 3PX 0.00162 -0.00302 -0.00625 0.00036 -0.00432 180 3PY 0.00310 -0.00162 0.00140 0.00216 0.00326 181 3PZ -0.00113 -0.00286 -0.00413 -0.00161 -0.00707 182 4XX -0.00025 0.00017 0.00019 0.00001 -0.00058 183 4YY -0.00004 -0.00032 -0.00013 -0.00021 0.00017 184 4ZZ -0.00032 0.00076 -0.00001 -0.00019 0.00013 185 4XY 0.00013 0.00001 0.00023 0.00044 -0.00050 186 4XZ -0.00021 -0.00019 -0.00044 0.00001 0.00002 187 4YZ -0.00017 -0.00013 -0.00050 -0.00002 0.00065 188 23 H 1S 0.00005 0.00233 -0.00236 -0.00088 0.00685 189 2S -0.00317 0.00400 -0.00047 -0.00150 0.00678 171 172 173 174 175 171 21 H 1S 0.21632 172 2S 0.15742 0.13904 173 22 C 1S 0.01630 0.01925 2.05292 174 2S -0.03525 -0.03698 -0.06289 0.33275 175 2PX -0.00839 -0.01889 -0.01238 0.01753 0.34117 176 2PY -0.04329 -0.06456 -0.00423 0.01231 -0.03571 177 2PZ 0.00097 0.01499 0.01362 -0.02547 0.01992 178 3S -0.06633 -0.05824 -0.17956 0.27789 0.09329 179 3PX -0.00323 -0.00223 -0.02124 0.04159 0.15703 180 3PY -0.02773 -0.02804 -0.00797 0.00541 -0.04405 181 3PZ 0.00000 0.00224 -0.00011 -0.01560 0.07156 182 4XX 0.00324 0.00471 -0.01258 -0.01104 -0.01124 183 4YY 0.00005 -0.00317 -0.01769 0.00064 0.00661 184 4ZZ 0.00233 0.00400 -0.01408 -0.00733 0.00189 185 4XY 0.00237 0.00047 0.00104 -0.00202 -0.00501 186 4XZ -0.00088 -0.00150 0.00350 -0.00832 0.01125 187 4YZ -0.00684 -0.00678 -0.00392 0.00805 0.01150 188 23 H 1S -0.00956 -0.00982 -0.06744 0.13365 0.07802 189 2S -0.00982 -0.01313 -0.01789 0.04136 0.03820 176 177 178 179 180 176 2PY 0.42499 177 2PZ 0.02820 0.38256 178 3S -0.01089 -0.01274 0.31742 179 3PX -0.03007 0.07676 0.06764 0.09926 180 3PY 0.11397 -0.02348 0.01007 -0.02679 0.05252 181 3PZ -0.01125 0.17694 0.01529 0.05849 -0.02394 182 4XX -0.00835 0.01265 -0.00921 -0.00275 -0.00199 183 4YY 0.01082 -0.00663 0.00104 0.00036 0.00113 184 4ZZ -0.01043 -0.00398 -0.00575 0.00050 -0.00154 185 4XY -0.00152 0.01122 -0.00381 -0.00055 -0.00185 186 4XZ 0.00894 -0.00315 -0.00260 0.00146 0.00078 187 4YZ -0.00858 -0.00858 0.01208 0.00454 -0.00124 188 23 H 1S -0.17629 -0.18061 0.13350 0.02565 -0.03566 189 2S -0.14026 -0.16179 0.04161 -0.00208 -0.02042 181 182 183 184 185 181 3PZ 0.10075 182 4XX 0.00430 0.00279 183 4YY -0.00160 -0.00096 0.00119 184 4ZZ -0.00198 -0.00042 -0.00014 0.00147 185 4XY 0.00405 0.00081 -0.00014 -0.00047 0.00154 186 4XZ 0.00122 -0.00014 0.00062 -0.00038 -0.00033 187 4YZ -0.00071 -0.00048 0.00009 -0.00011 -0.00059 188 23 H 1S -0.06279 -0.00942 0.00044 0.00455 -0.00712 189 2S -0.06027 -0.00736 0.00035 0.00607 -0.00609 186 187 188 189 186 4XZ 0.00159 187 4YZ 0.00003 0.00176 188 23 H 1S -0.00422 0.01374 0.21633 189 2S -0.00365 0.01066 0.15745 0.13908 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05517 2 2S -0.01302 0.32316 3 2PX 0.00000 0.00000 0.35994 4 2PY 0.00000 0.00000 0.00000 0.40871 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.38742 6 3S -0.03768 0.23766 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10671 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07895 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10154 10 4XX -0.00096 -0.00809 0.00000 0.00000 0.00000 11 4YY -0.00144 0.00102 0.00000 0.00000 0.00000 12 4ZZ -0.00105 -0.00567 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00196 0.03101 0.00194 0.09568 0.00083 17 2S -0.00122 0.01284 0.00095 0.06305 0.00008 18 3 C 1S 0.00000 -0.00054 -0.00019 -0.00063 -0.00203 19 2S -0.00058 0.01165 0.00305 0.00911 0.03059 20 2PX -0.00017 0.00255 0.00941 0.00032 0.01711 21 2PY -0.00061 0.00937 0.00140 -0.00046 0.02537 22 2PZ -0.00214 0.03104 0.01351 0.02417 0.03251 23 3S 0.00077 0.00450 0.00095 0.01000 0.01356 24 3PX 0.00021 -0.00032 0.01836 -0.00098 0.00730 25 3PY -0.00044 0.00422 0.00039 0.00111 0.01386 26 3PZ -0.00036 0.01359 0.00486 0.00775 0.00066 27 4XX 0.00001 -0.00032 0.00005 -0.00016 -0.00054 28 4YY 0.00001 -0.00043 -0.00007 -0.00024 -0.00065 29 4ZZ -0.00010 0.00151 0.00067 0.00179 -0.00083 30 4XY -0.00002 0.00018 0.00022 0.00000 0.00048 31 4XZ -0.00003 0.00035 0.00073 0.00036 0.00039 32 4YZ -0.00013 0.00136 0.00045 -0.00002 0.00154 33 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 2S 0.00000 -0.00010 -0.00001 -0.00025 -0.00015 35 2PX 0.00000 -0.00003 -0.00004 -0.00002 -0.00004 36 2PY 0.00000 -0.00031 -0.00001 -0.00052 -0.00035 37 2PZ 0.00000 -0.00004 -0.00003 -0.00005 -0.00004 38 3S -0.00003 -0.00089 0.00005 -0.00509 0.00134 39 3PX 0.00000 -0.00018 -0.00114 0.00001 0.00000 40 3PY 0.00009 -0.00205 -0.00027 -0.00537 0.00097 41 3PZ -0.00010 0.00057 -0.00014 0.00032 0.00044 42 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 43 4YY 0.00000 0.00002 0.00001 0.00006 0.00002 44 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00001 45 4XY 0.00000 0.00000 0.00001 0.00000 0.00002 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00003 0.00001 0.00008 0.00003 48 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 -0.00002 0.00000 -0.00007 0.00000 50 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 51 2PY 0.00000 -0.00007 0.00000 -0.00022 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 53 3S 0.00008 -0.00086 0.00000 -0.00126 0.00000 54 3PX 0.00000 0.00000 -0.00147 0.00000 0.00000 55 3PY 0.00012 -0.00069 0.00000 0.00101 0.00000 56 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00097 57 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 58 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 59 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00002 0.00000 0.00006 0.00000 65 7 C 1S 0.00000 -0.00020 -0.00065 -0.00024 -0.00047 66 2S -0.00021 0.00526 0.01252 0.00420 0.00914 67 2PX -0.00081 0.01640 0.01544 0.00963 0.02104 68 2PY -0.00019 0.00388 0.00936 -0.00062 0.00448 69 2PZ -0.00047 0.00907 0.01927 0.00519 0.00372 70 3S 0.00046 0.00527 0.01423 0.00999 0.01298 71 3PX -0.00074 0.01274 0.00185 0.00589 0.01209 72 3PY -0.00021 0.00169 0.00641 0.00054 0.00234 73 3PZ -0.00038 0.00714 0.01298 0.00306 -0.00201 74 4XX -0.00002 0.00048 -0.00069 0.00047 0.00111 75 4YY 0.00000 -0.00018 -0.00021 -0.00006 -0.00014 76 4ZZ 0.00000 0.00007 0.00064 0.00011 -0.00046 77 4XY -0.00003 0.00056 0.00041 0.00004 0.00063 78 4XZ -0.00007 0.00116 0.00081 0.00061 0.00008 79 4YZ -0.00002 0.00032 0.00063 0.00002 0.00008 80 8 H 1S 0.00000 -0.00012 -0.00008 0.00000 -0.00044 81 2S 0.00017 -0.00242 -0.00014 -0.00011 -0.00793 82 9 H 1S 0.00000 -0.00019 -0.00045 -0.00001 -0.00004 83 2S 0.00017 -0.00331 -0.00769 -0.00007 -0.00015 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 -0.00002 -0.00003 -0.00009 -0.00002 86 2PX 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 87 2PY 0.00000 -0.00012 -0.00014 -0.00029 -0.00005 88 2PZ 0.00000 -0.00002 -0.00002 -0.00002 0.00000 89 3S -0.00002 -0.00048 0.00041 -0.00370 -0.00071 90 3PX -0.00001 -0.00032 -0.00005 -0.00011 -0.00030 91 3PY 0.00009 -0.00232 -0.00098 -0.00471 -0.00077 92 3PZ 0.00000 -0.00025 -0.00008 -0.00037 0.00008 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00001 0.00001 0.00002 0.00001 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00008 0.00001 0.00016 0.00016 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00006 0.00021 0.00011 0.00000 103 13 H 1S 0.00000 -0.00020 -0.00009 0.00000 -0.00061 104 2S 0.00025 -0.00358 -0.00147 0.00000 -0.00933 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00013 0.00001 0.00019 0.00033 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00003 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00004 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00001 0.00007 0.00001 -0.00002 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 131 3S 0.00000 -0.00011 -0.00059 0.00000 -0.00001 132 3PX 0.00001 -0.00045 -0.00250 -0.00005 -0.00023 133 3PY 0.00000 0.00000 0.00000 -0.00002 0.00000 134 3PZ 0.00000 -0.00006 -0.00049 -0.00001 0.00011 135 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 158 2PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 159 2PY 0.00000 0.00000 -0.00002 -0.00002 -0.00001 160 2PZ 0.00000 -0.00001 -0.00001 -0.00001 0.00000 161 3S 0.00000 -0.00045 -0.00015 -0.00095 0.00006 162 3PX 0.00001 -0.00034 -0.00004 -0.00022 -0.00046 163 3PY 0.00000 -0.00026 0.00007 -0.00062 0.00039 164 3PZ 0.00001 -0.00050 -0.00014 -0.00021 0.00004 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00002 0.00005 0.00006 0.00009 173 22 C 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 174 2S 0.00000 -0.00021 0.00045 0.00007 0.00024 175 2PX 0.00000 0.00016 0.00304 0.00065 0.00207 176 2PY 0.00000 -0.00003 0.00046 -0.00002 0.00019 177 2PZ 0.00000 0.00026 0.00288 0.00038 0.00123 178 3S 0.00020 0.00029 0.00460 0.00173 0.00043 179 3PX 0.00012 -0.00169 0.00512 0.00186 0.00771 180 3PY 0.00002 -0.00074 0.00208 0.00040 0.00164 181 3PZ 0.00000 0.00158 0.00947 0.00127 0.00119 182 4XX 0.00000 0.00006 0.00009 0.00004 0.00017 183 4YY 0.00000 -0.00001 -0.00002 0.00000 -0.00001 184 4ZZ 0.00000 0.00000 -0.00001 0.00001 -0.00003 185 4XY 0.00000 0.00002 0.00004 0.00000 0.00004 186 4XZ 0.00000 0.00008 0.00023 0.00005 0.00010 187 4YZ 0.00000 0.00002 0.00002 0.00000 0.00001 188 23 H 1S 0.00000 -0.00004 -0.00006 0.00000 -0.00013 189 2S 0.00006 -0.00094 -0.00198 0.00002 -0.00351 6 7 8 9 10 6 3S 0.31803 7 3PX 0.00000 0.11477 8 3PY 0.00000 0.00000 0.06075 9 3PZ 0.00000 0.00000 0.00000 0.10188 10 4XX -0.00571 0.00000 0.00000 0.00000 0.00135 11 4YY 0.00250 0.00000 0.00000 0.00000 -0.00016 12 4ZZ -0.00548 0.00000 0.00000 0.00000 0.00005 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.04284 0.00022 0.04404 0.00059 -0.00105 17 2S 0.02129 -0.00060 0.04340 -0.00035 -0.00217 18 3 C 1S -0.00062 -0.00001 -0.00059 -0.00147 0.00001 19 2S 0.01317 0.00051 0.00697 0.01743 -0.00053 20 2PX 0.00071 0.02021 -0.00091 0.00898 0.00006 21 2PY 0.00611 0.00050 -0.00052 0.01136 -0.00018 22 2PZ 0.03381 0.00593 0.01045 0.00299 -0.00082 23 3S -0.01643 0.00010 0.00379 0.00295 -0.00034 24 3PX -0.00312 0.03464 -0.00164 0.00639 -0.00035 25 3PY 0.00208 -0.00070 0.00153 0.01037 -0.00047 26 3PZ 0.01382 0.00466 0.00395 0.00039 0.00005 27 4XX -0.00084 -0.00020 -0.00029 0.00007 0.00001 28 4YY -0.00069 -0.00021 -0.00055 -0.00034 -0.00001 29 4ZZ 0.00222 0.00072 0.00085 -0.00109 0.00002 30 4XY 0.00007 0.00025 0.00001 0.00014 0.00000 31 4XZ 0.00003 0.00050 0.00001 0.00004 0.00000 32 4YZ 0.00071 0.00006 0.00004 0.00008 -0.00006 33 4 C 1S 0.00005 0.00001 0.00006 0.00006 0.00000 34 2S -0.00119 -0.00012 -0.00138 -0.00129 0.00000 35 2PX -0.00027 -0.00092 -0.00029 -0.00060 0.00000 36 2PY -0.00173 -0.00048 0.00050 -0.00215 0.00000 37 2PZ -0.00161 -0.00027 -0.00025 -0.00015 0.00000 38 3S -0.00104 -0.00067 -0.00699 0.00341 -0.00009 39 3PX 0.00000 -0.00431 -0.00010 -0.00090 -0.00001 40 3PY -0.00371 -0.00149 -0.00236 0.00225 -0.00019 41 3PZ -0.00096 -0.00068 0.00047 -0.00074 -0.00003 42 4XX 0.00003 0.00002 0.00000 -0.00002 0.00000 43 4YY 0.00012 0.00004 0.00017 -0.00004 0.00000 44 4ZZ 0.00002 -0.00004 0.00005 0.00011 0.00000 45 4XY 0.00000 0.00016 -0.00001 0.00008 0.00000 46 4XZ 0.00001 -0.00003 0.00000 0.00000 0.00000 47 4YZ 0.00022 0.00004 0.00021 0.00003 0.00000 48 5 C 1S 0.00008 0.00000 0.00012 0.00000 0.00000 49 2S -0.00086 0.00000 -0.00069 0.00000 0.00000 50 2PX 0.00000 -0.00147 0.00000 0.00000 0.00000 51 2PY -0.00126 0.00000 0.00101 0.00000 0.00000 52 2PZ 0.00000 0.00000 0.00000 -0.00097 0.00000 53 3S -0.00482 0.00000 -0.00173 0.00000 0.00000 54 3PX 0.00000 -0.00731 0.00000 0.00000 0.00000 55 3PY -0.00173 0.00000 0.00472 0.00000 -0.00001 56 3PZ 0.00000 0.00000 0.00000 -0.00401 0.00000 57 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 58 4YY 0.00002 0.00000 -0.00002 0.00000 0.00000 59 4ZZ 0.00001 0.00000 -0.00002 0.00000 0.00000 60 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 63 6 H 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 64 2S 0.00024 0.00003 -0.00007 0.00002 0.00000 65 7 C 1S 0.00006 -0.00023 -0.00022 -0.00027 -0.00003 66 2S 0.00388 0.00558 0.00301 0.00453 0.00073 67 2PX 0.01298 0.00132 0.00127 0.00978 -0.00076 68 2PY 0.00264 0.00523 -0.00128 0.00241 0.00054 69 2PZ 0.01103 0.00697 0.00176 -0.00165 0.00115 70 3S -0.00921 0.00007 0.00604 0.00744 0.00186 71 3PX 0.00556 -0.00474 0.00058 0.00672 -0.00063 72 3PY -0.00043 0.00523 -0.00005 0.00065 0.00051 73 3PZ 0.00617 0.00737 0.00054 -0.00173 0.00099 74 4XX 0.00151 -0.00125 0.00055 0.00146 0.00007 75 4YY -0.00038 0.00007 -0.00037 -0.00036 -0.00004 76 4ZZ -0.00059 0.00141 -0.00011 -0.00086 -0.00008 77 4XY 0.00020 0.00003 0.00018 0.00016 -0.00004 78 4XZ 0.00049 0.00005 0.00004 -0.00001 -0.00007 79 4YZ 0.00017 0.00014 0.00008 0.00000 0.00002 80 8 H 1S -0.00292 0.00038 -0.00004 -0.00296 -0.00001 81 2S -0.01233 0.00417 -0.00036 -0.01455 -0.00037 82 9 H 1S -0.00058 -0.00513 0.00029 -0.00014 0.00014 83 2S 0.00030 -0.01845 0.00080 0.00093 0.00097 84 10 C 1S 0.00000 0.00001 0.00004 0.00003 0.00000 85 2S -0.00030 -0.00026 -0.00097 -0.00048 0.00000 86 2PX 0.00033 -0.00005 0.00142 -0.00069 0.00000 87 2PY -0.00118 -0.00111 -0.00106 -0.00081 -0.00001 88 2PZ -0.00024 -0.00020 0.00046 0.00006 0.00000 89 3S -0.00179 0.00239 -0.00730 -0.00371 -0.00008 90 3PX 0.00133 0.00054 0.00252 -0.00135 0.00000 91 3PY -0.00437 -0.00073 -0.00396 -0.00205 -0.00019 92 3PZ -0.00087 -0.00032 0.00013 0.00050 -0.00002 93 4XX -0.00003 0.00010 0.00000 -0.00003 0.00000 94 4YY 0.00002 -0.00011 0.00005 0.00003 0.00000 95 4ZZ 0.00002 -0.00006 -0.00003 0.00003 0.00000 96 4XY 0.00002 0.00001 0.00000 0.00006 0.00000 97 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 98 4YZ 0.00004 0.00005 0.00002 0.00000 0.00000 99 11 H 1S 0.00005 0.00001 -0.00004 0.00007 0.00000 100 2S 0.00061 -0.00021 -0.00002 0.00116 0.00001 101 12 H 1S -0.00003 0.00022 -0.00013 0.00003 0.00000 102 2S -0.00019 0.00192 -0.00029 0.00018 -0.00001 103 13 H 1S -0.00361 0.00018 -0.00007 -0.00367 0.00001 104 2S -0.01395 0.00008 -0.00017 -0.01490 0.00036 105 14 H 1S 0.00010 0.00001 0.00005 0.00019 0.00000 106 2S 0.00160 0.00002 0.00097 0.00235 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00001 -0.00001 -0.00001 0.00000 0.00000 109 2PX 0.00003 -0.00001 0.00000 0.00000 0.00000 110 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 112 3S 0.00008 0.00008 -0.00003 0.00000 0.00000 113 3PX -0.00011 -0.00002 -0.00017 0.00000 0.00000 114 3PY -0.00008 0.00029 0.00000 0.00000 0.00000 115 3PZ 0.00001 0.00001 0.00000 0.00022 0.00000 116 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00005 -0.00005 -0.00003 -0.00001 0.00000 124 17 H 1S 0.00002 0.00001 0.00002 -0.00001 0.00000 125 2S 0.00066 0.00050 0.00041 -0.00027 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00001 0.00000 127 2S 0.00010 -0.00012 0.00004 -0.00009 0.00000 128 2PX -0.00087 -0.00198 -0.00011 -0.00039 0.00000 129 2PY -0.00003 0.00004 -0.00004 -0.00001 0.00000 130 2PZ -0.00029 -0.00035 -0.00004 0.00022 0.00000 131 3S -0.00076 -0.00178 0.00010 -0.00063 0.00000 132 3PX -0.00683 -0.01004 -0.00059 -0.00203 0.00012 133 3PY -0.00016 0.00021 -0.00032 -0.00006 0.00000 134 3PZ -0.00190 -0.00201 -0.00017 0.00198 0.00002 135 4XX -0.00001 0.00020 0.00000 0.00003 0.00000 136 4YY 0.00004 -0.00006 0.00000 0.00001 0.00000 137 4ZZ 0.00001 -0.00005 0.00000 0.00000 0.00000 138 4XY 0.00001 0.00002 -0.00002 0.00000 0.00000 139 4XZ 0.00000 0.00004 0.00000 -0.00001 0.00000 140 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S -0.00001 0.00001 -0.00001 0.00000 0.00000 143 2PX -0.00001 0.00002 -0.00002 0.00000 0.00000 144 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00009 0.00003 -0.00010 -0.00002 0.00000 147 3PX -0.00004 0.00025 -0.00023 0.00002 0.00000 148 3PY -0.00009 0.00008 0.00002 0.00001 0.00000 149 3PZ -0.00001 0.00003 -0.00006 0.00003 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 157 2S -0.00013 -0.00028 -0.00014 -0.00025 0.00000 158 2PX 0.00010 -0.00023 0.00046 -0.00002 0.00000 159 2PY -0.00016 -0.00060 0.00003 -0.00070 0.00000 160 2PZ -0.00011 -0.00058 0.00025 0.00000 0.00000 161 3S -0.00177 -0.00094 -0.00113 -0.00043 -0.00001 162 3PX 0.00010 -0.00059 0.00097 -0.00094 -0.00002 163 3PY -0.00123 0.00117 -0.00044 -0.00006 0.00002 164 3PZ -0.00073 -0.00159 0.00065 -0.00004 0.00001 165 4XX 0.00000 -0.00002 0.00003 0.00000 0.00000 166 4YY 0.00002 0.00002 0.00001 0.00001 0.00000 167 4ZZ -0.00001 0.00000 -0.00003 -0.00001 0.00000 168 4XY 0.00001 0.00005 0.00003 0.00006 0.00000 169 4XZ 0.00001 -0.00002 0.00002 -0.00001 0.00000 170 4YZ 0.00003 0.00008 0.00003 0.00002 0.00000 171 21 H 1S 0.00001 0.00004 0.00000 0.00004 0.00000 172 2S 0.00026 0.00073 0.00006 0.00092 0.00000 173 22 C 1S 0.00009 0.00003 -0.00003 -0.00016 0.00000 174 2S -0.00042 0.00022 0.00050 0.00164 0.00004 175 2PX 0.00080 0.00633 0.00133 0.00766 0.00007 176 2PY -0.00006 0.00099 -0.00007 0.00146 0.00004 177 2PZ 0.00332 0.00876 0.00159 0.00193 0.00012 178 3S 0.00511 0.00666 0.00275 0.00512 0.00023 179 3PX -0.00093 0.00517 0.00187 0.01335 0.00045 180 3PY -0.00038 0.00356 -0.00003 0.00296 0.00016 181 3PZ 0.00746 0.01396 0.00240 -0.00060 0.00034 182 4XX 0.00083 0.00048 0.00027 0.00084 0.00000 183 4YY -0.00021 -0.00021 -0.00005 -0.00022 0.00000 184 4ZZ -0.00033 -0.00004 -0.00013 -0.00017 0.00000 185 4XY 0.00001 0.00005 0.00005 0.00007 0.00000 186 4XZ 0.00024 0.00033 0.00009 0.00010 0.00000 187 4YZ 0.00004 0.00011 0.00001 0.00000 0.00000 188 23 H 1S -0.00148 -0.00163 0.00004 -0.00098 0.00000 189 2S -0.00766 -0.00799 0.00015 -0.00894 -0.00008 11 12 13 14 15 11 4YY 0.00180 12 4ZZ -0.00025 0.00133 13 4XY 0.00000 0.00000 0.00048 14 4XZ 0.00000 0.00000 0.00000 0.00093 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00070 16 2 H 1S 0.00730 -0.00117 0.00024 0.00002 0.00011 17 2S 0.00665 -0.00264 0.00004 0.00001 0.00003 18 3 C 1S 0.00002 -0.00013 -0.00001 -0.00004 -0.00012 19 2S -0.00043 0.00174 0.00016 0.00036 0.00130 20 2PX -0.00002 0.00080 0.00019 0.00088 0.00045 21 2PY -0.00022 0.00179 0.00000 0.00026 -0.00003 22 2PZ -0.00034 -0.00095 0.00046 0.00041 0.00165 23 3S -0.00140 0.00251 0.00005 0.00010 0.00034 24 3PX -0.00001 0.00079 0.00019 0.00087 0.00004 25 3PY -0.00040 0.00099 -0.00001 0.00000 0.00000 26 3PZ -0.00031 -0.00082 0.00007 0.00004 0.00004 27 4XX 0.00000 -0.00002 0.00000 0.00000 -0.00004 28 4YY 0.00004 -0.00009 0.00000 -0.00003 0.00000 29 4ZZ -0.00015 0.00002 0.00001 0.00003 -0.00008 30 4XY 0.00000 -0.00003 0.00000 -0.00002 0.00000 31 4XZ -0.00005 0.00005 0.00002 -0.00003 0.00000 32 4YZ 0.00001 -0.00007 0.00000 -0.00004 0.00002 33 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 2S 0.00003 -0.00001 0.00000 0.00000 0.00002 35 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 36 2PY 0.00014 -0.00002 0.00001 0.00000 0.00010 37 2PZ 0.00001 -0.00001 0.00000 0.00000 0.00000 38 3S 0.00043 -0.00010 0.00001 -0.00002 0.00014 39 3PX -0.00002 0.00007 0.00003 0.00011 0.00001 40 3PY 0.00069 -0.00016 0.00000 -0.00001 0.00018 41 3PZ 0.00000 -0.00004 0.00002 0.00001 0.00002 42 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 43 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 3S 0.00002 0.00001 0.00000 0.00000 0.00000 54 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 55 3PY -0.00002 -0.00002 0.00000 0.00000 0.00000 56 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 57 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 58 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 C 1S 0.00001 0.00000 -0.00003 -0.00006 -0.00002 66 2S -0.00027 -0.00003 0.00046 0.00104 0.00035 67 2PX -0.00031 0.00022 0.00041 0.00065 0.00066 68 2PY -0.00005 0.00016 0.00005 0.00056 0.00002 69 2PZ -0.00020 -0.00049 0.00056 0.00004 0.00011 70 3S -0.00154 0.00015 0.00022 0.00071 0.00022 71 3PX -0.00070 0.00061 0.00002 0.00003 0.00019 72 3PY -0.00035 0.00007 0.00011 0.00017 0.00003 73 3PZ -0.00040 -0.00066 0.00014 0.00000 -0.00002 74 4XX -0.00003 -0.00009 -0.00002 0.00000 0.00000 75 4YY 0.00002 -0.00002 0.00000 -0.00003 0.00000 76 4ZZ -0.00003 0.00003 -0.00002 0.00001 -0.00001 77 4XY 0.00000 -0.00001 0.00000 0.00001 0.00000 78 4XZ -0.00002 0.00000 0.00003 0.00002 0.00000 79 4YZ 0.00000 -0.00002 0.00000 -0.00001 0.00000 80 8 H 1S 0.00000 0.00009 0.00000 0.00003 0.00000 81 2S -0.00014 0.00094 -0.00001 0.00004 -0.00002 82 9 H 1S 0.00000 -0.00001 0.00000 0.00001 0.00000 83 2S -0.00013 -0.00020 -0.00003 -0.00004 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00001 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00005 0.00000 0.00004 0.00000 0.00002 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00029 -0.00008 0.00005 0.00001 0.00001 90 3PX -0.00001 -0.00002 0.00000 0.00000 0.00001 91 3PY 0.00058 -0.00009 0.00013 -0.00006 0.00005 92 3PZ 0.00002 0.00000 0.00001 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00002 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00002 0.00001 -0.00001 0.00000 0.00000 103 13 H 1S -0.00001 0.00008 0.00000 0.00003 0.00000 104 2S -0.00034 0.00042 0.00000 0.00011 -0.00003 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00002 0.00001 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00000 0.00000 132 3PX -0.00001 0.00001 -0.00001 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00004 0.00001 0.00000 0.00002 0.00001 162 3PX -0.00001 0.00007 0.00001 0.00004 0.00001 163 3PY 0.00005 -0.00006 0.00000 -0.00003 0.00001 164 3PZ -0.00001 0.00003 0.00001 0.00002 0.00001 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S -0.00001 0.00001 0.00001 0.00008 0.00001 175 2PX -0.00003 0.00005 0.00004 0.00022 0.00004 176 2PY 0.00000 0.00002 0.00000 0.00006 0.00000 177 2PZ -0.00001 -0.00002 0.00004 0.00007 0.00002 178 3S -0.00026 0.00013 0.00005 0.00025 0.00002 179 3PX -0.00031 0.00028 0.00004 0.00028 0.00010 180 3PY 0.00000 -0.00003 0.00000 0.00010 -0.00002 181 3PZ -0.00010 -0.00001 0.00008 0.00009 0.00001 182 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 187 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 188 23 H 1S 0.00000 0.00001 0.00000 0.00001 0.00000 189 2S -0.00004 0.00022 0.00000 0.00006 0.00000 16 17 18 19 20 16 2 H 1S 0.21686 17 2S 0.11421 0.16206 18 3 C 1S 0.00000 0.00017 2.05295 19 2S -0.00017 -0.00257 -0.01349 0.32502 20 2PX -0.00001 0.00006 0.00000 0.00000 0.36341 21 2PY -0.00045 -0.00632 0.00000 0.00000 0.00000 22 2PZ -0.00024 -0.00279 0.00000 0.00000 0.00000 23 3S -0.00377 -0.01257 -0.02978 0.19850 0.00000 24 3PX 0.00002 0.00033 0.00000 0.00000 0.12725 25 3PY -0.00018 -0.00267 0.00000 0.00000 0.00000 26 3PZ -0.00156 -0.00479 0.00000 0.00000 0.00000 27 4XX 0.00000 -0.00002 -0.00099 -0.00888 0.00000 28 4YY 0.00008 0.00091 -0.00134 -0.00217 0.00000 29 4ZZ -0.00002 -0.00054 -0.00138 -0.00161 0.00000 30 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 31 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 32 4YZ 0.00006 0.00015 0.00000 0.00000 0.00000 33 4 C 1S 0.00000 0.00000 0.00000 -0.00047 0.00000 34 2S 0.00000 0.00013 -0.00047 0.00944 0.00000 35 2PX 0.00000 0.00000 0.00000 0.00000 0.01700 36 2PY 0.00000 0.00051 -0.00258 0.03987 0.00000 37 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 38 3S 0.00014 0.00198 -0.00031 0.01123 0.00000 39 3PX 0.00000 -0.00003 0.00000 0.00000 0.02856 40 3PY 0.00033 0.00371 -0.00164 0.02304 0.00000 41 3PZ -0.00001 0.00008 0.00000 0.00000 0.00000 42 4XX 0.00000 0.00000 0.00000 -0.00038 0.00000 43 4YY 0.00000 -0.00001 -0.00025 0.00350 0.00000 44 4ZZ 0.00000 0.00000 0.00000 -0.00051 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00210 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 48 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00002 0.00000 -0.00010 -0.00003 50 2PX 0.00000 0.00000 0.00000 -0.00001 -0.00004 51 2PY 0.00000 0.00006 0.00000 -0.00025 -0.00002 52 2PZ 0.00000 0.00000 0.00000 -0.00015 -0.00004 53 3S 0.00000 0.00024 0.00005 -0.00118 -0.00027 54 3PX 0.00000 0.00003 0.00001 -0.00012 -0.00092 55 3PY -0.00003 -0.00007 0.00006 -0.00138 -0.00029 56 3PZ 0.00000 0.00002 0.00006 -0.00129 -0.00060 57 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 58 4YY 0.00000 0.00000 0.00000 0.00003 0.00000 59 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00001 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 62 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00000 0.00000 0.00013 0.00000 65 7 C 1S 0.00000 0.00017 0.00000 0.00000 0.00000 66 2S -0.00012 -0.00240 0.00000 -0.00004 -0.00009 67 2PX -0.00019 -0.00316 0.00000 -0.00008 0.00002 68 2PY -0.00029 -0.00449 0.00000 0.00000 0.00000 69 2PZ -0.00008 -0.00120 0.00000 -0.00016 -0.00019 70 3S -0.00437 -0.01596 0.00004 -0.00066 -0.00255 71 3PX -0.00235 -0.00737 0.00006 -0.00109 0.00015 72 3PY -0.00114 -0.00496 0.00000 0.00003 0.00006 73 3PZ -0.00094 -0.00274 0.00010 -0.00166 -0.00039 74 4XX -0.00001 -0.00024 0.00000 0.00000 -0.00002 75 4YY 0.00005 0.00067 0.00000 0.00000 0.00000 76 4ZZ -0.00001 -0.00013 0.00000 0.00001 0.00006 77 4XY 0.00003 0.00007 0.00000 0.00000 0.00000 78 4XZ 0.00000 -0.00005 0.00000 0.00001 0.00002 79 4YZ 0.00001 0.00003 0.00000 0.00000 0.00000 80 8 H 1S -0.00001 -0.00031 0.00000 0.00000 0.00000 81 2S -0.00041 -0.00063 0.00000 0.00013 0.00022 82 9 H 1S 0.00000 -0.00013 0.00000 0.00000 -0.00001 83 2S -0.00018 -0.00059 0.00000 -0.00005 -0.00052 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00007 0.00000 0.00000 -0.00001 86 2PX 0.00000 0.00003 0.00000 0.00000 -0.00001 87 2PY 0.00000 0.00030 0.00000 0.00000 0.00001 88 2PZ 0.00000 0.00001 0.00000 -0.00001 -0.00002 89 3S 0.00008 0.00141 0.00002 -0.00042 -0.00039 90 3PX 0.00000 0.00013 0.00001 -0.00020 -0.00009 91 3PY 0.00025 0.00311 0.00001 -0.00024 0.00051 92 3PZ 0.00000 0.00010 0.00001 -0.00018 -0.00020 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00017 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00011 0.00000 0.00001 0.00015 103 13 H 1S -0.00001 -0.00100 -0.00202 0.03149 0.01812 104 2S -0.00094 -0.00541 -0.00127 0.01258 0.01203 105 14 H 1S 0.00000 0.00000 0.00000 -0.00017 -0.00002 106 2S 0.00000 -0.00014 0.00019 -0.00256 -0.00052 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 -0.00002 0.00000 -0.00002 -0.00024 113 3PX 0.00000 -0.00004 0.00000 -0.00003 0.00053 114 3PY 0.00000 -0.00004 0.00000 0.00000 0.00004 115 3PZ 0.00000 0.00000 0.00000 -0.00002 -0.00026 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00001 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 -0.00001 0.00000 -0.00001 0.00050 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00009 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00008 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 131 3S -0.00001 0.00068 0.00000 -0.00004 -0.00014 132 3PX -0.00005 0.00025 0.00000 -0.00012 -0.00028 133 3PY -0.00001 0.00051 0.00000 0.00000 -0.00004 134 3PZ 0.00000 0.00013 0.00000 -0.00008 -0.00008 135 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 136 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 147 3PX 0.00000 -0.00001 0.00000 0.00001 0.00004 148 3PY 0.00000 0.00000 0.00000 0.00000 -0.00003 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00006 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00002 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 159 2PY 0.00000 0.00008 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00001 0.00000 0.00000 -0.00003 161 3S 0.00003 0.00067 0.00001 -0.00029 -0.00025 162 3PX 0.00000 0.00005 0.00000 -0.00001 -0.00021 163 3PY 0.00005 0.00074 0.00000 -0.00018 0.00040 164 3PZ -0.00001 0.00002 0.00001 -0.00034 -0.00111 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00006 0.00000 0.00000 0.00002 173 22 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 174 2S -0.00001 -0.00037 0.00000 -0.00001 -0.00002 175 2PX -0.00003 -0.00091 0.00000 -0.00002 -0.00001 176 2PY -0.00003 -0.00095 0.00000 0.00000 0.00000 177 2PZ -0.00001 -0.00047 0.00000 -0.00005 0.00000 178 3S -0.00086 -0.00527 0.00001 0.00020 -0.00047 179 3PX -0.00095 -0.00376 0.00002 -0.00076 -0.00013 180 3PY 0.00036 0.00076 0.00000 0.00000 0.00000 181 3PZ -0.00025 -0.00182 0.00007 -0.00059 -0.00077 182 4XX 0.00000 -0.00006 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00011 0.00000 0.00000 0.00000 184 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00001 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00001 187 4YZ 0.00000 0.00003 0.00000 0.00000 0.00000 188 23 H 1S -0.00001 -0.00034 0.00000 0.00000 0.00000 189 2S -0.00024 0.00005 0.00000 0.00007 -0.00008 21 22 23 24 25 21 2PY 0.41333 22 2PZ 0.00000 0.39764 23 3S 0.00000 0.00000 0.24265 24 3PX 0.00000 0.00000 0.00000 0.15168 25 3PY 0.07744 0.00000 0.00000 0.00000 0.05598 26 3PZ 0.00000 0.07062 0.00000 0.00000 0.00000 27 4XX 0.00000 0.00000 -0.00516 0.00000 0.00000 28 4YY 0.00000 0.00000 -0.00166 0.00000 0.00000 29 4ZZ 0.00000 0.00000 -0.00036 0.00000 0.00000 30 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 C 1S -0.00258 0.00000 -0.00031 0.00000 -0.00164 34 2S 0.03986 0.00000 0.01124 0.00000 0.02304 35 2PX 0.00000 0.00000 0.00000 0.02856 0.00000 36 2PY 0.09660 0.00000 0.03185 0.00000 0.01794 37 2PZ 0.00000 0.00487 0.00000 0.00000 0.00000 38 3S 0.03185 0.00000 -0.00469 0.00000 0.01201 39 3PX 0.00000 0.00000 0.00000 0.05007 0.00000 40 3PY 0.01794 0.00000 0.01200 0.00000 0.00204 41 3PZ 0.00000 0.01310 0.00000 0.00000 0.00000 42 4XX -0.00085 0.00000 -0.00089 0.00000 -0.00071 43 4YY 0.00213 0.00000 0.00372 0.00000 0.00108 44 4ZZ -0.00132 0.00000 -0.00191 0.00000 -0.00198 45 4XY 0.00000 0.00000 0.00000 0.00132 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00201 0.00000 0.00000 0.00000 48 5 C 1S 0.00000 0.00000 -0.00003 0.00000 0.00009 49 2S -0.00031 -0.00004 -0.00089 -0.00018 -0.00204 50 2PX -0.00001 -0.00003 0.00005 -0.00114 -0.00027 51 2PY -0.00052 -0.00005 -0.00509 0.00001 -0.00538 52 2PZ -0.00035 -0.00004 0.00134 0.00000 0.00097 53 3S -0.00173 -0.00161 -0.00103 0.00001 -0.00372 54 3PX -0.00048 -0.00027 -0.00068 -0.00432 -0.00150 55 3PY 0.00050 -0.00025 -0.00699 -0.00010 -0.00236 56 3PZ -0.00215 -0.00014 0.00340 -0.00091 0.00226 57 4XX 0.00000 0.00000 -0.00009 -0.00001 -0.00019 58 4YY 0.00014 0.00001 0.00043 -0.00002 0.00069 59 4ZZ -0.00002 -0.00001 -0.00010 0.00007 -0.00016 60 4XY 0.00001 0.00000 0.00001 0.00003 0.00000 61 4XZ 0.00000 0.00000 -0.00002 0.00011 -0.00001 62 4YZ 0.00010 0.00000 0.00014 0.00001 0.00018 63 6 H 1S 0.00000 0.00000 0.00014 0.00000 0.00033 64 2S 0.00051 0.00003 0.00198 -0.00003 0.00371 65 7 C 1S 0.00000 0.00000 0.00002 0.00009 0.00000 66 2S 0.00000 -0.00012 -0.00047 -0.00146 -0.00004 67 2PX 0.00000 -0.00031 0.00035 0.00045 -0.00005 68 2PY 0.00000 0.00000 -0.00002 0.00002 0.00016 69 2PZ 0.00000 -0.00028 -0.00160 -0.00203 -0.00013 70 3S 0.00001 -0.00116 0.00222 -0.00921 -0.00015 71 3PX 0.00003 -0.00344 0.00148 0.00060 -0.00004 72 3PY 0.00011 0.00005 0.00006 0.00013 0.00099 73 3PZ -0.00001 -0.00190 -0.00185 -0.00171 -0.00018 74 4XX 0.00000 0.00001 -0.00004 -0.00025 -0.00001 75 4YY 0.00000 0.00000 -0.00007 -0.00001 0.00000 76 4ZZ 0.00000 0.00003 0.00019 0.00049 0.00001 77 4XY 0.00000 0.00000 0.00000 0.00000 -0.00002 78 4XZ 0.00000 0.00003 0.00004 0.00004 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00004 80 8 H 1S 0.00000 0.00000 0.00006 0.00008 0.00003 81 2S 0.00002 0.00019 0.00094 0.00158 0.00035 82 9 H 1S 0.00000 0.00000 -0.00016 -0.00087 -0.00001 83 2S 0.00001 0.00011 -0.00131 -0.00288 0.00000 84 10 C 1S 0.00000 0.00000 0.00002 0.00002 0.00001 85 2S 0.00000 0.00000 -0.00039 -0.00043 -0.00016 86 2PX -0.00001 0.00000 -0.00086 -0.00038 -0.00031 87 2PY 0.00001 -0.00002 -0.00022 0.00026 0.00009 88 2PZ -0.00001 0.00000 -0.00060 -0.00047 -0.00065 89 3S -0.00030 -0.00020 -0.00439 -0.00237 -0.00184 90 3PX -0.00046 0.00011 -0.00341 -0.00037 -0.00113 91 3PY 0.00007 -0.00086 -0.00133 0.00214 -0.00002 92 3PZ -0.00030 0.00004 -0.00199 -0.00093 -0.00161 93 4XX 0.00000 0.00000 -0.00001 0.00003 -0.00005 94 4YY 0.00000 0.00000 0.00001 -0.00004 0.00003 95 4ZZ 0.00000 0.00000 0.00004 0.00000 0.00002 96 4XY 0.00000 0.00000 0.00001 0.00001 0.00000 97 4XZ 0.00000 0.00000 -0.00003 -0.00001 -0.00002 98 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00001 99 11 H 1S 0.00000 0.00000 0.00001 0.00000 0.00001 100 2S 0.00000 -0.00001 0.00028 0.00003 0.00029 101 12 H 1S 0.00000 0.00000 0.00005 0.00010 -0.00002 102 2S -0.00002 -0.00003 0.00065 0.00191 -0.00035 103 13 H 1S 0.02481 0.05555 0.04384 0.00878 0.01009 104 2S 0.01573 0.03693 0.03818 0.00851 0.00799 105 14 H 1S -0.00056 -0.00012 -0.00419 0.00002 -0.00349 106 2S -0.00814 -0.00192 -0.01671 -0.00040 -0.01357 107 15 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 108 2S 0.00000 0.00000 0.00000 -0.00025 0.00000 109 2PX 0.00000 0.00000 0.00001 -0.00022 -0.00001 110 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 111 2PZ 0.00000 0.00000 -0.00005 -0.00014 0.00001 112 3S 0.00000 -0.00002 0.00002 -0.00208 0.00000 113 3PX 0.00002 0.00008 0.00017 0.00238 0.00009 114 3PY 0.00000 0.00000 0.00013 0.00013 -0.00004 115 3PZ 0.00001 0.00000 0.00005 -0.00089 0.00004 116 4XX 0.00000 0.00000 0.00002 0.00006 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 118 4ZZ 0.00000 0.00000 -0.00001 -0.00003 0.00000 119 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00004 0.00032 0.00001 124 17 H 1S 0.00000 0.00000 -0.00015 -0.00044 0.00001 125 2S -0.00004 0.00000 -0.00179 0.00120 -0.00005 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 -0.00010 -0.00008 0.00000 128 2PX 0.00000 0.00000 0.00018 -0.00018 -0.00001 129 2PY 0.00000 0.00000 0.00001 -0.00004 -0.00001 130 2PZ 0.00000 0.00000 0.00029 0.00008 -0.00003 131 3S 0.00000 -0.00011 -0.00057 -0.00076 0.00000 132 3PX -0.00001 -0.00020 0.00160 -0.00068 -0.00007 133 3PY -0.00001 -0.00003 0.00005 -0.00039 -0.00006 134 3PZ -0.00001 0.00003 0.00200 0.00100 -0.00014 135 4XX 0.00000 0.00000 0.00002 -0.00001 0.00000 136 4YY 0.00000 0.00000 0.00000 -0.00005 0.00000 137 4ZZ 0.00000 0.00000 -0.00001 0.00003 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00001 0.00006 0.00000 140 4YZ 0.00000 0.00000 0.00001 -0.00001 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00002 -0.00001 0.00001 143 2PX 0.00000 0.00000 0.00001 0.00006 0.00000 144 2PY 0.00000 0.00000 0.00000 -0.00002 -0.00001 145 2PZ 0.00000 0.00000 0.00000 0.00010 0.00000 146 3S 0.00000 0.00000 0.00017 -0.00013 -0.00001 147 3PX 0.00000 0.00003 0.00011 0.00073 0.00007 148 3PY -0.00001 0.00000 0.00008 -0.00038 -0.00006 149 3PZ 0.00001 0.00001 0.00001 0.00118 0.00006 150 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 151 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00001 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 157 2S 0.00000 -0.00001 -0.00001 -0.00032 -0.00004 158 2PX 0.00000 -0.00002 -0.00016 -0.00020 -0.00025 159 2PY 0.00000 0.00000 -0.00012 0.00015 0.00002 160 2PZ -0.00001 -0.00003 -0.00032 -0.00159 -0.00061 161 3S -0.00006 -0.00076 -0.00137 -0.00201 -0.00061 162 3PX -0.00025 -0.00064 -0.00085 0.00035 -0.00127 163 3PY 0.00006 -0.00004 -0.00060 0.00170 0.00008 164 3PZ -0.00014 -0.00150 -0.00140 -0.00578 -0.00167 165 4XX 0.00000 0.00000 -0.00001 -0.00002 -0.00001 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 167 4ZZ 0.00000 0.00000 0.00001 0.00007 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 170 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00001 171 21 H 1S 0.00000 0.00000 0.00001 0.00001 0.00001 172 2S 0.00001 0.00002 0.00020 0.00026 0.00032 173 22 C 1S 0.00000 0.00000 0.00001 0.00003 0.00000 174 2S 0.00000 -0.00004 -0.00009 -0.00061 0.00000 175 2PX 0.00000 -0.00006 0.00021 -0.00021 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00016 177 2PZ 0.00000 -0.00010 -0.00007 -0.00082 0.00000 178 3S 0.00000 0.00027 0.00091 -0.00256 0.00000 179 3PX 0.00000 -0.00205 0.00102 0.00031 0.00000 180 3PY -0.00005 0.00000 0.00000 0.00000 -0.00011 181 3PZ 0.00000 -0.00030 0.00016 -0.00388 0.00000 182 4XX 0.00000 0.00000 -0.00005 0.00002 0.00000 183 4YY 0.00000 0.00000 -0.00001 -0.00004 0.00000 184 4ZZ 0.00000 0.00001 0.00011 0.00017 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 186 4XZ 0.00000 0.00001 -0.00001 0.00004 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00004 188 23 H 1S 0.00000 0.00000 0.00003 -0.00006 0.00004 189 2S 0.00001 0.00005 0.00037 -0.00054 0.00033 26 27 28 29 30 26 3PZ 0.06048 27 4XX 0.00000 0.00073 28 4YY 0.00000 0.00003 0.00109 29 4ZZ 0.00000 0.00008 -0.00017 0.00107 30 4XY 0.00000 0.00000 0.00000 0.00000 0.00080 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 C 1S 0.00000 0.00000 -0.00025 0.00000 0.00000 34 2S 0.00000 -0.00038 0.00350 -0.00051 0.00000 35 2PX 0.00000 0.00000 0.00000 0.00000 0.00210 36 2PY 0.00000 -0.00085 0.00213 -0.00132 0.00000 37 2PZ 0.01309 0.00000 0.00000 0.00000 0.00000 38 3S 0.00000 -0.00089 0.00372 -0.00191 0.00000 39 3PX 0.00000 0.00000 0.00000 0.00000 0.00132 40 3PY 0.00000 -0.00071 0.00108 -0.00198 0.00000 41 3PZ 0.01631 0.00000 0.00000 0.00000 0.00000 42 4XX 0.00000 0.00002 -0.00006 0.00001 0.00000 43 4YY 0.00000 -0.00006 -0.00008 -0.00001 0.00000 44 4ZZ 0.00000 0.00001 -0.00001 0.00002 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00000 -0.00008 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00045 0.00000 0.00000 0.00000 0.00000 48 5 C 1S -0.00010 0.00000 0.00000 0.00000 0.00000 49 2S 0.00057 0.00000 0.00002 0.00000 0.00000 50 2PX -0.00014 0.00000 0.00001 0.00000 0.00001 51 2PY 0.00033 0.00000 0.00006 -0.00001 0.00000 52 2PZ 0.00043 0.00000 0.00002 0.00001 0.00002 53 3S -0.00096 0.00003 0.00012 0.00002 0.00000 54 3PX -0.00069 0.00002 0.00004 -0.00004 0.00016 55 3PY 0.00047 0.00000 0.00017 0.00005 -0.00001 56 3PZ -0.00075 -0.00002 -0.00004 0.00011 0.00008 57 4XX -0.00003 0.00000 0.00000 0.00000 0.00000 58 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4ZZ -0.00004 0.00000 0.00000 0.00000 0.00000 60 4XY 0.00002 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00002 0.00000 0.00000 0.00000 0.00000 63 6 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 64 2S 0.00008 0.00000 -0.00001 0.00000 0.00000 65 7 C 1S 0.00004 0.00000 0.00000 0.00000 0.00000 66 2S -0.00043 0.00000 0.00000 0.00001 0.00000 67 2PX 0.00016 0.00000 0.00000 0.00003 0.00000 68 2PY -0.00003 0.00000 0.00000 0.00000 0.00000 69 2PZ -0.00095 0.00002 0.00000 0.00002 0.00000 70 3S 0.00283 0.00008 -0.00012 0.00015 0.00000 71 3PX -0.00115 0.00007 -0.00009 0.00020 0.00000 72 3PY -0.00005 0.00000 0.00000 0.00000 0.00002 73 3PZ -0.00104 0.00019 -0.00010 0.00009 0.00000 74 4XX 0.00012 0.00000 0.00000 0.00000 0.00000 75 4YY -0.00007 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00006 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00006 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00008 0.00000 0.00000 0.00000 0.00000 81 2S 0.00037 0.00000 0.00000 -0.00002 0.00000 82 9 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 83 2S -0.00055 -0.00001 0.00000 0.00002 -0.00001 84 10 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 85 2S -0.00004 0.00000 0.00000 0.00000 0.00000 86 2PX -0.00048 0.00000 0.00000 0.00000 0.00000 87 2PY -0.00050 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00004 0.00000 0.00000 0.00000 0.00000 89 3S -0.00024 0.00003 0.00003 -0.00004 -0.00002 90 3PX -0.00128 0.00001 -0.00001 0.00002 0.00000 91 3PY -0.00241 0.00000 0.00004 -0.00005 0.00001 92 3PZ 0.00010 0.00001 -0.00001 -0.00001 0.00000 93 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00005 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00002 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 100 2S 0.00014 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00003 0.00000 0.00000 0.00000 0.00000 102 2S -0.00010 0.00000 0.00000 0.00000 -0.00001 103 13 H 1S 0.02195 -0.00033 -0.00076 0.00154 0.00081 104 2S 0.01782 0.00038 -0.00119 0.00217 0.00018 105 14 H 1S 0.00027 0.00000 0.00002 0.00000 0.00002 106 2S 0.00062 0.00011 -0.00016 0.00015 0.00009 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S -0.00003 0.00000 0.00000 0.00000 0.00000 109 2PX -0.00002 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00027 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00059 0.00001 0.00000 0.00000 0.00001 114 3PY 0.00006 0.00000 0.00000 0.00000 0.00000 115 3PZ -0.00001 0.00001 0.00000 0.00000 0.00000 116 4XX 0.00002 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00008 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S -0.00002 0.00001 0.00000 0.00002 0.00000 126 18 O 1S 0.00001 0.00000 0.00000 0.00000 0.00000 127 2S -0.00013 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00017 0.00000 0.00000 0.00000 0.00000 129 2PY -0.00003 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00031 0.00000 0.00000 0.00000 0.00000 131 3S -0.00062 0.00000 0.00000 -0.00001 0.00000 132 3PX 0.00121 0.00003 0.00000 -0.00004 -0.00001 133 3PY -0.00021 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00138 0.00002 0.00000 -0.00002 -0.00001 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY -0.00002 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00002 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00005 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00002 0.00000 0.00000 0.00000 0.00000 146 3S 0.00011 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00048 0.00000 0.00000 0.00000 0.00000 148 3PY -0.00003 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00020 0.00000 0.00000 0.00000 0.00000 150 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00002 0.00000 0.00000 0.00000 0.00000 157 2S -0.00034 0.00000 0.00000 0.00000 0.00000 158 2PX -0.00100 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 160 2PZ -0.00158 0.00000 0.00000 0.00000 0.00000 161 3S -0.00297 0.00001 0.00001 -0.00001 0.00000 162 3PX -0.00404 0.00000 -0.00001 0.00001 0.00000 163 3PY 0.00132 0.00000 0.00001 -0.00002 0.00000 164 3PZ -0.00531 0.00001 0.00001 0.00003 -0.00001 165 4XX -0.00003 0.00000 0.00000 0.00000 0.00000 166 4YY -0.00002 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00008 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 170 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000 172 2S 0.00051 0.00000 0.00000 0.00000 0.00000 173 22 C 1S 0.00005 0.00000 0.00000 0.00000 0.00000 174 2S -0.00103 0.00000 0.00000 0.00000 0.00000 175 2PX -0.00061 0.00000 0.00000 0.00001 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ -0.00147 0.00000 0.00000 0.00002 0.00000 178 3S -0.00279 -0.00001 -0.00004 0.00011 0.00000 179 3PX -0.00316 -0.00001 -0.00004 0.00019 0.00000 180 3PY -0.00001 0.00000 0.00000 0.00000 0.00002 181 3PZ -0.00336 -0.00008 -0.00009 0.00031 0.00000 182 4XX -0.00010 0.00000 0.00000 0.00000 0.00000 183 4YY -0.00004 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00030 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00008 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S -0.00003 0.00000 0.00000 0.00000 0.00000 189 2S 0.00004 0.00000 0.00000 -0.00002 0.00000 31 32 33 34 35 31 4XZ 0.00070 32 4YZ 0.00000 0.00133 33 4 C 1S 0.00000 0.00000 2.05295 34 2S 0.00000 0.00000 -0.01349 0.32502 35 2PX 0.00000 0.00000 0.00000 0.00000 0.36338 36 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 2PZ 0.00000 0.00201 0.00000 0.00000 0.00000 38 3S 0.00000 0.00000 -0.02978 0.19850 0.00000 39 3PX 0.00000 0.00000 0.00000 0.00000 0.12719 40 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 3PZ 0.00000 0.00045 0.00000 0.00000 0.00000 42 4XX 0.00000 0.00000 -0.00099 -0.00888 0.00000 43 4YY 0.00000 0.00000 -0.00134 -0.00218 0.00000 44 4ZZ 0.00000 0.00000 -0.00138 -0.00161 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 -0.00024 0.00000 0.00000 0.00000 48 5 C 1S 0.00000 0.00000 0.00000 -0.00058 -0.00017 49 2S 0.00000 0.00003 -0.00054 0.01165 0.00256 50 2PX 0.00000 0.00001 -0.00019 0.00306 0.00940 51 2PY 0.00000 0.00008 -0.00063 0.00913 0.00032 52 2PZ 0.00000 0.00003 -0.00203 0.03057 0.01713 53 3S 0.00001 0.00022 -0.00062 0.01317 0.00073 54 3PX -0.00003 0.00004 -0.00001 0.00051 0.02021 55 3PY 0.00000 0.00021 -0.00059 0.00698 -0.00090 56 3PZ 0.00000 0.00003 -0.00147 0.01742 0.00899 57 4XX 0.00000 0.00000 0.00001 -0.00053 0.00006 58 4YY 0.00000 0.00000 0.00002 -0.00043 -0.00002 59 4ZZ 0.00000 0.00000 -0.00013 0.00173 0.00080 60 4XY 0.00000 0.00000 -0.00001 0.00016 0.00019 61 4XZ 0.00000 0.00000 -0.00004 0.00036 0.00087 62 4YZ 0.00000 0.00000 -0.00012 0.00130 0.00045 63 6 H 1S 0.00000 0.00000 0.00000 -0.00017 -0.00001 64 2S 0.00000 -0.00001 0.00017 -0.00257 0.00006 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00001 0.00000 0.00000 0.00000 -0.00001 67 2PX 0.00003 0.00000 0.00000 0.00000 -0.00001 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 69 2PZ 0.00004 0.00000 0.00000 -0.00001 -0.00002 70 3S 0.00009 0.00000 0.00002 -0.00041 -0.00039 71 3PX 0.00010 -0.00001 0.00001 -0.00020 -0.00009 72 3PY 0.00000 -0.00006 0.00001 -0.00024 0.00051 73 3PZ 0.00014 0.00000 0.00001 -0.00017 -0.00020 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00003 0.00000 0.00000 0.00001 0.00015 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 -0.00004 -0.00009 86 2PX 0.00000 0.00000 0.00000 -0.00008 0.00002 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 -0.00016 -0.00019 89 3S 0.00001 -0.00001 0.00004 -0.00066 -0.00255 90 3PX 0.00000 -0.00003 0.00006 -0.00109 0.00014 91 3PY -0.00001 0.00000 0.00000 0.00003 0.00006 92 3PZ 0.00000 -0.00001 0.00010 -0.00166 -0.00039 93 4XX 0.00000 0.00000 0.00000 0.00000 -0.00002 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00006 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00001 0.00002 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00013 0.00022 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 102 2S 0.00000 0.00000 0.00000 -0.00005 -0.00052 103 13 H 1S 0.00152 0.00264 0.00000 -0.00017 -0.00002 104 2S 0.00026 0.00060 0.00019 -0.00256 -0.00052 105 14 H 1S 0.00000 0.00006 -0.00202 0.03148 0.01813 106 2S 0.00000 0.00028 -0.00127 0.01258 0.01204 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 -0.00002 -0.00024 113 3PX 0.00000 0.00000 0.00000 -0.00003 0.00053 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00004 115 3PZ 0.00000 0.00000 0.00000 -0.00002 -0.00026 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00001 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 -0.00001 0.00050 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 132 3PX -0.00001 0.00000 0.00000 0.00001 0.00004 133 3PY 0.00000 0.00000 0.00000 0.00000 -0.00003 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00006 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 -0.00004 -0.00014 147 3PX 0.00000 0.00000 0.00000 -0.00012 -0.00028 148 3PY 0.00000 0.00000 0.00000 0.00000 -0.00004 149 3PZ 0.00000 0.00000 0.00000 -0.00008 -0.00008 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 -0.00001 -0.00002 158 2PX 0.00000 0.00000 0.00000 -0.00002 -0.00001 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 161 3S 0.00001 0.00001 0.00001 0.00019 -0.00047 162 3PX 0.00000 -0.00001 0.00002 -0.00076 -0.00013 163 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 164 3PZ 0.00001 0.00002 0.00007 -0.00059 -0.00077 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00007 -0.00008 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00002 0.00000 0.00000 0.00000 -0.00003 178 3S 0.00002 0.00000 0.00001 -0.00029 -0.00025 179 3PX 0.00002 0.00000 0.00000 -0.00001 -0.00021 180 3PY 0.00000 -0.00001 0.00000 -0.00018 0.00040 181 3PZ 0.00013 0.00000 0.00001 -0.00034 -0.00111 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 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 0.00002 36 37 38 39 40 36 2PY 0.41335 37 2PZ 0.00000 0.39763 38 3S 0.00000 0.00000 0.24260 39 3PX 0.00000 0.00000 0.00000 0.15158 40 3PY 0.07743 0.00000 0.00000 0.00000 0.05596 41 3PZ 0.00000 0.07065 0.00000 0.00000 0.00000 42 4XX 0.00000 0.00000 -0.00516 0.00000 0.00000 43 4YY 0.00000 0.00000 -0.00166 0.00000 0.00000 44 4ZZ 0.00000 0.00000 -0.00035 0.00000 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 C 1S -0.00061 -0.00214 0.00077 0.00021 -0.00045 49 2S 0.00939 0.03102 0.00450 -0.00032 0.00423 50 2PX 0.00141 0.01353 0.00095 0.01836 0.00039 51 2PY -0.00045 0.02419 0.01002 -0.00098 0.00110 52 2PZ 0.02539 0.03243 0.01353 0.00730 0.01387 53 3S 0.00612 0.03378 -0.01640 -0.00311 0.00209 54 3PX 0.00051 0.00594 0.00011 0.03463 -0.00070 55 3PY -0.00052 0.01046 0.00380 -0.00163 0.00152 56 3PZ 0.01136 0.00298 0.00293 0.00640 0.01038 57 4XX -0.00018 -0.00082 -0.00034 -0.00035 -0.00047 58 4YY -0.00023 -0.00034 -0.00140 -0.00001 -0.00040 59 4ZZ 0.00179 -0.00096 0.00250 0.00079 0.00099 60 4XY 0.00000 0.00046 0.00005 0.00019 -0.00001 61 4XZ 0.00026 0.00041 0.00010 0.00087 0.00000 62 4YZ -0.00003 0.00165 0.00034 0.00004 -0.00001 63 6 H 1S -0.00045 -0.00024 -0.00377 0.00002 -0.00018 64 2S -0.00633 -0.00279 -0.01258 0.00033 -0.00268 65 7 C 1S 0.00000 0.00000 0.00002 0.00002 0.00001 66 2S 0.00000 0.00000 -0.00039 -0.00043 -0.00016 67 2PX -0.00001 0.00000 -0.00086 -0.00038 -0.00031 68 2PY 0.00001 -0.00002 -0.00022 0.00026 0.00009 69 2PZ -0.00001 0.00000 -0.00060 -0.00047 -0.00065 70 3S -0.00030 -0.00020 -0.00439 -0.00237 -0.00184 71 3PX -0.00046 0.00011 -0.00341 -0.00037 -0.00113 72 3PY 0.00007 -0.00086 -0.00133 0.00213 -0.00002 73 3PZ -0.00030 0.00004 -0.00199 -0.00092 -0.00161 74 4XX 0.00000 0.00000 -0.00001 0.00003 -0.00005 75 4YY 0.00000 0.00000 0.00001 -0.00004 0.00003 76 4ZZ 0.00000 0.00000 0.00004 0.00000 0.00002 77 4XY 0.00000 0.00000 0.00001 0.00001 0.00000 78 4XZ 0.00000 0.00000 -0.00003 -0.00001 -0.00002 79 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00001 80 8 H 1S 0.00000 0.00000 0.00001 0.00000 0.00001 81 2S 0.00000 -0.00001 0.00028 0.00003 0.00029 82 9 H 1S 0.00000 0.00000 0.00005 0.00010 -0.00002 83 2S -0.00002 -0.00003 0.00065 0.00191 -0.00035 84 10 C 1S 0.00000 0.00000 0.00002 0.00009 0.00000 85 2S 0.00000 -0.00012 -0.00047 -0.00146 -0.00004 86 2PX 0.00000 -0.00031 0.00035 0.00045 -0.00005 87 2PY 0.00000 0.00000 -0.00002 0.00002 0.00016 88 2PZ 0.00000 -0.00028 -0.00160 -0.00203 -0.00013 89 3S 0.00001 -0.00116 0.00222 -0.00920 -0.00016 90 3PX 0.00003 -0.00344 0.00148 0.00060 -0.00004 91 3PY 0.00011 0.00005 0.00006 0.00013 0.00100 92 3PZ -0.00001 -0.00190 -0.00185 -0.00171 -0.00019 93 4XX 0.00000 0.00001 -0.00004 -0.00025 -0.00001 94 4YY 0.00000 0.00000 -0.00007 -0.00001 0.00000 95 4ZZ 0.00000 0.00003 0.00019 0.00049 0.00001 96 4XY 0.00000 0.00000 0.00000 0.00000 -0.00002 97 4XZ 0.00000 0.00003 0.00004 0.00004 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00004 99 11 H 1S 0.00000 0.00000 0.00006 0.00008 0.00003 100 2S 0.00002 0.00019 0.00094 0.00158 0.00035 101 12 H 1S 0.00000 0.00000 -0.00016 -0.00087 -0.00001 102 2S 0.00001 0.00011 -0.00131 -0.00288 0.00000 103 13 H 1S -0.00056 -0.00012 -0.00419 0.00002 -0.00349 104 2S -0.00815 -0.00191 -0.01671 -0.00040 -0.01356 105 14 H 1S 0.02478 0.05557 0.04384 0.00879 0.01008 106 2S 0.01572 0.03694 0.03818 0.00851 0.00798 107 15 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 108 2S 0.00000 0.00000 0.00000 -0.00025 0.00000 109 2PX 0.00000 0.00000 0.00001 -0.00022 -0.00001 110 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 111 2PZ 0.00000 0.00000 -0.00005 -0.00014 0.00001 112 3S 0.00000 -0.00002 0.00002 -0.00208 0.00000 113 3PX 0.00002 0.00008 0.00017 0.00238 0.00009 114 3PY 0.00000 0.00000 0.00013 0.00013 -0.00004 115 3PZ 0.00001 0.00000 0.00005 -0.00089 0.00004 116 4XX 0.00000 0.00000 0.00002 0.00006 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 118 4ZZ 0.00000 0.00000 -0.00001 -0.00003 0.00000 119 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00004 0.00032 0.00001 124 17 H 1S 0.00000 0.00000 -0.00015 -0.00044 0.00001 125 2S -0.00004 0.00000 -0.00179 0.00120 -0.00005 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00002 -0.00001 0.00001 128 2PX 0.00000 0.00000 0.00001 0.00006 0.00000 129 2PY 0.00000 0.00000 0.00000 -0.00002 -0.00001 130 2PZ 0.00000 0.00000 0.00000 0.00010 0.00000 131 3S 0.00000 0.00000 0.00017 -0.00013 -0.00001 132 3PX 0.00000 0.00003 0.00011 0.00073 0.00007 133 3PY -0.00001 0.00000 0.00008 -0.00038 -0.00006 134 3PZ 0.00001 0.00001 0.00001 0.00118 0.00006 135 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 136 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00001 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 -0.00010 -0.00008 0.00000 143 2PX 0.00000 0.00000 0.00018 -0.00018 -0.00001 144 2PY 0.00000 0.00000 0.00001 -0.00004 -0.00001 145 2PZ 0.00000 0.00000 0.00029 0.00008 -0.00003 146 3S 0.00000 -0.00011 -0.00057 -0.00076 0.00000 147 3PX -0.00001 -0.00020 0.00160 -0.00068 -0.00007 148 3PY -0.00001 -0.00003 0.00005 -0.00039 -0.00006 149 3PZ -0.00001 0.00003 0.00199 0.00100 -0.00014 150 4XX 0.00000 0.00000 0.00002 -0.00001 0.00000 151 4YY 0.00000 0.00000 0.00000 -0.00005 0.00000 152 4ZZ 0.00000 0.00000 -0.00001 0.00003 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00001 0.00006 0.00000 155 4YZ 0.00000 0.00000 0.00001 -0.00001 0.00000 156 20 C 1S 0.00000 0.00000 0.00001 0.00003 0.00000 157 2S 0.00000 -0.00004 -0.00009 -0.00061 0.00000 158 2PX 0.00000 -0.00006 0.00021 -0.00021 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00016 160 2PZ 0.00000 -0.00010 -0.00006 -0.00082 0.00000 161 3S 0.00000 0.00027 0.00092 -0.00255 0.00000 162 3PX 0.00000 -0.00204 0.00102 0.00031 0.00000 163 3PY -0.00005 0.00000 0.00000 0.00000 -0.00011 164 3PZ 0.00000 -0.00030 0.00017 -0.00388 0.00000 165 4XX 0.00000 0.00000 -0.00005 0.00002 0.00000 166 4YY 0.00000 0.00000 -0.00001 -0.00004 0.00000 167 4ZZ 0.00000 0.00001 0.00011 0.00017 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 169 4XZ 0.00000 0.00001 -0.00001 0.00004 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00004 171 21 H 1S 0.00000 0.00000 0.00003 -0.00006 0.00004 172 2S 0.00001 0.00005 0.00036 -0.00054 0.00033 173 22 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 174 2S 0.00000 -0.00001 -0.00001 -0.00032 -0.00003 175 2PX 0.00000 -0.00002 -0.00016 -0.00020 -0.00025 176 2PY 0.00000 0.00000 -0.00012 0.00015 0.00002 177 2PZ -0.00001 -0.00003 -0.00032 -0.00159 -0.00060 178 3S -0.00006 -0.00076 -0.00137 -0.00201 -0.00061 179 3PX -0.00025 -0.00064 -0.00085 0.00035 -0.00127 180 3PY 0.00006 -0.00004 -0.00060 0.00170 0.00008 181 3PZ -0.00014 -0.00150 -0.00139 -0.00578 -0.00166 182 4XX 0.00000 0.00000 -0.00001 -0.00002 -0.00001 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 184 4ZZ 0.00000 0.00000 0.00001 0.00007 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 188 23 H 1S 0.00000 0.00000 0.00001 0.00001 0.00001 189 2S 0.00001 0.00002 0.00020 0.00026 0.00032 41 42 43 44 45 41 3PZ 0.06053 42 4XX 0.00000 0.00073 43 4YY 0.00000 0.00003 0.00109 44 4ZZ 0.00000 0.00008 -0.00017 0.00107 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00080 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 C 1S -0.00036 0.00001 0.00001 -0.00010 -0.00002 49 2S 0.01359 -0.00032 -0.00043 0.00150 0.00018 50 2PX 0.00487 0.00005 -0.00006 0.00067 0.00022 51 2PY 0.00776 -0.00016 -0.00024 0.00179 0.00000 52 2PZ 0.00065 -0.00054 -0.00065 -0.00083 0.00048 53 3S 0.01382 -0.00084 -0.00069 0.00222 0.00007 54 3PX 0.00466 -0.00020 -0.00021 0.00072 0.00025 55 3PY 0.00396 -0.00029 -0.00055 0.00085 0.00001 56 3PZ 0.00040 0.00007 -0.00034 -0.00109 0.00014 57 4XX 0.00005 0.00001 -0.00001 0.00002 0.00000 58 4YY -0.00031 0.00000 0.00004 -0.00015 0.00000 59 4ZZ -0.00082 -0.00002 -0.00009 0.00002 -0.00003 60 4XY 0.00007 0.00000 0.00000 0.00001 0.00000 61 4XZ 0.00004 0.00000 -0.00003 0.00003 -0.00002 62 4YZ 0.00004 -0.00004 0.00000 -0.00008 0.00000 63 6 H 1S -0.00156 0.00000 0.00008 -0.00002 0.00000 64 2S -0.00479 -0.00002 0.00091 -0.00054 0.00001 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00004 0.00000 0.00000 0.00000 0.00000 67 2PX -0.00048 0.00000 0.00000 0.00000 0.00000 68 2PY -0.00050 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00004 0.00000 0.00000 0.00000 0.00000 70 3S -0.00024 0.00003 0.00003 -0.00004 -0.00002 71 3PX -0.00128 0.00001 -0.00001 0.00002 0.00000 72 3PY -0.00241 0.00000 0.00004 -0.00005 0.00001 73 3PZ 0.00010 0.00001 -0.00001 -0.00001 0.00000 74 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00005 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00002 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 0.00000 0.00000 0.00000 80 8 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 81 2S 0.00014 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00003 0.00000 0.00000 0.00000 0.00000 83 2S -0.00010 0.00000 0.00000 0.00000 -0.00001 84 10 C 1S 0.00004 0.00000 0.00000 0.00000 0.00000 85 2S -0.00043 0.00000 0.00000 0.00001 0.00000 86 2PX 0.00015 0.00000 0.00000 0.00003 0.00000 87 2PY -0.00003 0.00000 0.00000 0.00000 0.00000 88 2PZ -0.00095 0.00002 0.00000 0.00002 0.00000 89 3S 0.00283 0.00008 -0.00012 0.00015 0.00000 90 3PX -0.00115 0.00007 -0.00009 0.00020 0.00000 91 3PY -0.00005 0.00000 0.00000 0.00000 0.00002 92 3PZ -0.00104 0.00019 -0.00010 0.00009 0.00000 93 4XX 0.00012 0.00000 0.00000 0.00000 0.00000 94 4YY -0.00007 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00006 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00006 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00008 0.00000 0.00000 0.00000 0.00000 100 2S 0.00037 0.00000 0.00000 -0.00002 0.00000 101 12 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 102 2S -0.00054 -0.00001 0.00000 0.00002 -0.00001 103 13 H 1S 0.00027 0.00000 0.00002 0.00000 0.00002 104 2S 0.00063 0.00011 -0.00016 0.00015 0.00009 105 14 H 1S 0.02195 -0.00032 -0.00076 0.00154 0.00081 106 2S 0.01783 0.00038 -0.00119 0.00217 0.00018 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S -0.00003 0.00000 0.00000 0.00000 0.00000 109 2PX -0.00002 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00027 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00059 0.00001 0.00000 0.00000 0.00001 114 3PY 0.00006 0.00000 0.00000 0.00000 0.00000 115 3PZ -0.00001 0.00001 0.00000 0.00000 0.00000 116 4XX 0.00002 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00008 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S -0.00002 0.00001 0.00000 0.00002 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00002 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00005 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00002 0.00000 0.00000 0.00000 0.00000 131 3S 0.00011 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00048 0.00000 0.00000 0.00000 0.00000 133 3PY -0.00003 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00020 0.00000 0.00000 0.00000 0.00000 135 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00001 0.00000 0.00000 0.00000 0.00000 142 2S -0.00013 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00017 0.00000 0.00000 0.00000 0.00000 144 2PY -0.00003 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00031 0.00000 0.00000 0.00000 0.00000 146 3S -0.00062 0.00000 0.00000 -0.00001 0.00000 147 3PX 0.00121 0.00003 0.00000 -0.00004 -0.00001 148 3PY -0.00021 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00138 0.00002 0.00000 -0.00002 -0.00001 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY -0.00002 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00005 0.00000 0.00000 0.00000 0.00000 157 2S -0.00103 0.00000 0.00000 0.00000 0.00000 158 2PX -0.00061 0.00000 0.00000 0.00001 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ -0.00146 0.00000 0.00000 0.00002 0.00000 161 3S -0.00279 -0.00001 -0.00004 0.00011 0.00000 162 3PX -0.00315 -0.00001 -0.00004 0.00019 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00002 164 3PZ -0.00336 -0.00008 -0.00009 0.00031 0.00000 165 4XX -0.00010 0.00000 0.00000 0.00000 0.00000 166 4YY -0.00004 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00029 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00008 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S -0.00003 0.00000 0.00000 0.00000 0.00000 172 2S 0.00003 0.00000 0.00000 -0.00002 0.00000 173 22 C 1S 0.00002 0.00000 0.00000 0.00000 0.00000 174 2S -0.00034 0.00000 0.00000 0.00000 0.00000 175 2PX -0.00100 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 177 2PZ -0.00158 0.00000 0.00000 0.00000 0.00000 178 3S -0.00297 0.00001 0.00001 -0.00001 0.00000 179 3PX -0.00405 0.00000 -0.00001 0.00001 0.00000 180 3PY 0.00132 0.00000 0.00001 -0.00002 0.00000 181 3PZ -0.00531 0.00001 0.00001 0.00003 -0.00001 182 4XX -0.00003 0.00000 0.00000 0.00000 0.00000 183 4YY -0.00002 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00008 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 187 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000 189 2S 0.00051 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4XZ 0.00070 47 4YZ 0.00000 0.00133 48 5 C 1S -0.00003 -0.00013 2.05517 49 2S 0.00035 0.00136 -0.01302 0.32317 50 2PX 0.00073 0.00045 0.00000 0.00000 0.35993 51 2PY 0.00036 -0.00002 0.00000 0.00000 0.00000 52 2PZ 0.00039 0.00154 0.00000 0.00000 0.00000 53 3S 0.00003 0.00071 -0.03767 0.23763 0.00000 54 3PX 0.00050 0.00006 0.00000 0.00000 0.10675 55 3PY 0.00001 0.00004 0.00000 0.00000 0.00000 56 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 57 4XX 0.00000 -0.00006 -0.00096 -0.00810 0.00000 58 4YY -0.00005 0.00001 -0.00144 0.00102 0.00000 59 4ZZ 0.00005 -0.00007 -0.00105 -0.00568 0.00000 60 4XY 0.00002 0.00000 0.00000 0.00000 0.00000 61 4XZ -0.00003 -0.00004 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00002 0.00000 0.00000 0.00000 63 6 H 1S 0.00000 0.00006 -0.00196 0.03101 0.00194 64 2S -0.00002 0.00015 -0.00122 0.01284 0.00095 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 -0.00002 -0.00003 67 2PX 0.00000 0.00000 0.00000 -0.00003 -0.00002 68 2PY 0.00000 0.00000 0.00000 -0.00012 -0.00014 69 2PZ 0.00000 0.00000 0.00000 -0.00002 -0.00002 70 3S 0.00001 -0.00001 -0.00002 -0.00048 0.00041 71 3PX 0.00000 -0.00003 -0.00001 -0.00032 -0.00004 72 3PY -0.00001 0.00000 0.00009 -0.00232 -0.00098 73 3PZ 0.00000 -0.00001 0.00000 -0.00025 -0.00008 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00001 0.00001 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00008 0.00001 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00006 0.00021 84 10 C 1S 0.00000 0.00000 0.00000 -0.00020 -0.00065 85 2S 0.00001 0.00000 -0.00021 0.00526 0.01251 86 2PX 0.00003 0.00000 -0.00081 0.01639 0.01541 87 2PY 0.00000 0.00000 -0.00019 0.00388 0.00935 88 2PZ 0.00004 0.00000 -0.00048 0.00909 0.01929 89 3S 0.00009 0.00000 0.00046 0.00527 0.01421 90 3PX 0.00010 -0.00001 -0.00074 0.01273 0.00184 91 3PY 0.00000 -0.00006 -0.00021 0.00169 0.00640 92 3PZ 0.00014 0.00000 -0.00038 0.00715 0.01299 93 4XX 0.00000 0.00000 -0.00002 0.00048 -0.00069 94 4YY 0.00000 0.00000 0.00000 -0.00018 -0.00021 95 4ZZ 0.00000 0.00000 0.00000 0.00007 0.00064 96 4XY 0.00000 0.00000 -0.00003 0.00055 0.00041 97 4XZ 0.00000 0.00000 -0.00007 0.00116 0.00081 98 4YZ 0.00000 0.00000 -0.00002 0.00032 0.00063 99 11 H 1S 0.00000 0.00000 0.00000 -0.00012 -0.00008 100 2S 0.00000 0.00000 0.00017 -0.00242 -0.00014 101 12 H 1S 0.00000 0.00000 0.00000 -0.00019 -0.00044 102 2S -0.00003 0.00000 0.00017 -0.00331 -0.00769 103 13 H 1S 0.00000 0.00006 0.00000 0.00000 0.00000 104 2S 0.00000 0.00028 0.00000 0.00013 0.00001 105 14 H 1S 0.00152 0.00264 0.00000 -0.00020 -0.00009 106 2S 0.00026 0.00060 0.00025 -0.00358 -0.00147 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00003 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00004 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00001 0.00007 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 -0.00003 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 146 3S 0.00000 0.00000 0.00000 -0.00011 -0.00058 147 3PX -0.00001 0.00000 0.00001 -0.00045 -0.00249 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 -0.00006 -0.00049 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 157 2S 0.00000 0.00000 0.00000 -0.00021 0.00045 158 2PX 0.00000 0.00000 0.00000 0.00016 0.00303 159 2PY 0.00000 0.00000 0.00000 -0.00003 0.00045 160 2PZ 0.00001 0.00000 0.00000 0.00026 0.00288 161 3S 0.00002 0.00000 0.00019 0.00029 0.00459 162 3PX 0.00002 0.00000 0.00012 -0.00169 0.00512 163 3PY 0.00000 -0.00001 0.00002 -0.00074 0.00207 164 3PZ 0.00013 0.00000 0.00000 0.00157 0.00947 165 4XX 0.00000 0.00000 0.00000 0.00006 0.00009 166 4YY 0.00000 0.00000 0.00000 -0.00001 -0.00002 167 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 168 4XY 0.00000 0.00000 0.00000 0.00002 0.00004 169 4XZ 0.00000 0.00000 0.00000 0.00008 0.00023 170 4YZ 0.00000 0.00000 0.00000 0.00002 0.00002 171 21 H 1S 0.00000 0.00000 0.00000 -0.00004 -0.00006 172 2S 0.00000 0.00000 0.00006 -0.00093 -0.00198 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 175 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 177 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 178 3S 0.00001 0.00001 0.00000 -0.00045 -0.00015 179 3PX 0.00000 -0.00001 0.00001 -0.00034 -0.00004 180 3PY 0.00000 0.00001 0.00000 -0.00026 0.00007 181 3PZ 0.00001 0.00002 0.00001 -0.00050 -0.00014 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 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 0.00002 0.00005 51 52 53 54 55 51 2PY 0.40874 52 2PZ 0.00000 0.38740 53 3S 0.00000 0.00000 0.31787 54 3PX 0.00000 0.00000 0.00000 0.11483 55 3PY 0.07893 0.00000 0.00000 0.00000 0.06069 56 3PZ 0.00000 0.10154 0.00000 0.00000 0.00000 57 4XX 0.00000 0.00000 -0.00572 0.00000 0.00000 58 4YY 0.00000 0.00000 0.00250 0.00000 0.00000 59 4ZZ 0.00000 0.00000 -0.00548 0.00000 0.00000 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.09569 0.00082 0.04283 0.00022 0.04404 64 2S 0.06306 0.00008 0.02130 -0.00060 0.04339 65 7 C 1S 0.00000 0.00000 0.00000 0.00001 0.00004 66 2S -0.00009 -0.00002 -0.00030 -0.00026 -0.00097 67 2PX -0.00003 -0.00002 0.00033 -0.00005 0.00142 68 2PY -0.00029 -0.00005 -0.00118 -0.00111 -0.00106 69 2PZ -0.00002 0.00000 -0.00024 -0.00020 0.00046 70 3S -0.00370 -0.00071 -0.00179 0.00240 -0.00730 71 3PX -0.00011 -0.00030 0.00132 0.00054 0.00252 72 3PY -0.00471 -0.00077 -0.00436 -0.00073 -0.00396 73 3PZ -0.00037 0.00008 -0.00087 -0.00032 0.00013 74 4XX 0.00000 0.00000 -0.00003 0.00010 0.00000 75 4YY 0.00001 0.00001 0.00002 -0.00011 0.00005 76 4ZZ 0.00000 0.00000 0.00002 -0.00006 -0.00003 77 4XY 0.00002 0.00001 0.00002 0.00001 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 79 4YZ 0.00001 0.00000 0.00004 0.00005 0.00002 80 8 H 1S 0.00000 0.00000 0.00005 0.00001 -0.00004 81 2S 0.00016 0.00016 0.00061 -0.00020 -0.00002 82 9 H 1S 0.00000 0.00000 -0.00003 0.00022 -0.00013 83 2S 0.00011 0.00000 -0.00019 0.00192 -0.00029 84 10 C 1S -0.00024 -0.00047 0.00006 -0.00023 -0.00022 85 2S 0.00420 0.00915 0.00388 0.00558 0.00301 86 2PX 0.00962 0.02106 0.01297 0.00131 0.00127 87 2PY -0.00062 0.00449 0.00264 0.00522 -0.00128 88 2PZ 0.00520 0.00374 0.01104 0.00698 0.00176 89 3S 0.00999 0.01301 -0.00920 0.00006 0.00604 90 3PX 0.00588 0.01210 0.00556 -0.00475 0.00058 91 3PY 0.00054 0.00234 -0.00043 0.00523 -0.00005 92 3PZ 0.00306 -0.00201 0.00618 0.00738 0.00054 93 4XX 0.00047 0.00111 0.00151 -0.00125 0.00055 94 4YY -0.00006 -0.00014 -0.00038 0.00007 -0.00037 95 4ZZ 0.00011 -0.00046 -0.00059 0.00141 -0.00011 96 4XY 0.00004 0.00063 0.00020 0.00003 0.00018 97 4XZ 0.00061 0.00008 0.00049 0.00004 0.00004 98 4YZ 0.00002 0.00008 0.00017 0.00014 0.00008 99 11 H 1S 0.00000 -0.00044 -0.00292 0.00038 -0.00004 100 2S -0.00011 -0.00793 -0.01233 0.00418 -0.00036 101 12 H 1S -0.00001 -0.00004 -0.00058 -0.00514 0.00029 102 2S -0.00007 -0.00015 0.00030 -0.01846 0.00080 103 13 H 1S 0.00000 0.00000 0.00010 0.00001 0.00005 104 2S 0.00019 0.00033 0.00160 0.00002 0.00097 105 14 H 1S 0.00000 -0.00061 -0.00361 0.00018 -0.00007 106 2S 0.00000 -0.00933 -0.01396 0.00008 -0.00018 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00001 -0.00001 -0.00001 109 2PX 0.00000 0.00000 0.00003 -0.00001 0.00000 110 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00008 0.00008 -0.00003 113 3PX 0.00000 0.00000 -0.00011 -0.00002 -0.00017 114 3PY 0.00000 0.00000 -0.00008 0.00029 0.00000 115 3PZ 0.00000 0.00001 0.00001 0.00001 0.00000 116 4XX 0.00000 0.00000 -0.00001 -0.00001 -0.00001 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 -0.00005 -0.00005 -0.00003 124 17 H 1S 0.00000 0.00000 0.00002 0.00001 0.00002 125 2S 0.00001 -0.00002 0.00066 0.00050 0.00041 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 -0.00001 0.00001 -0.00001 128 2PX 0.00000 0.00000 -0.00001 0.00002 -0.00002 129 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 -0.00009 0.00003 -0.00010 132 3PX 0.00000 0.00000 -0.00004 0.00025 -0.00023 133 3PY 0.00000 0.00000 -0.00009 0.00008 0.00002 134 3PZ 0.00000 0.00000 -0.00001 0.00003 -0.00006 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00010 -0.00012 0.00004 143 2PX 0.00000 0.00000 -0.00087 -0.00197 -0.00011 144 2PY 0.00000 0.00000 -0.00003 0.00004 -0.00004 145 2PZ 0.00000 0.00000 -0.00029 -0.00035 -0.00004 146 3S 0.00000 -0.00001 -0.00076 -0.00177 0.00010 147 3PX -0.00005 -0.00023 -0.00680 -0.01003 -0.00059 148 3PY -0.00002 0.00000 -0.00016 0.00021 -0.00032 149 3PZ -0.00001 0.00011 -0.00190 -0.00202 -0.00017 150 4XX 0.00000 0.00000 -0.00001 0.00020 0.00000 151 4YY 0.00000 0.00000 0.00004 -0.00006 0.00000 152 4ZZ 0.00000 0.00000 0.00001 -0.00005 0.00000 153 4XY 0.00000 0.00000 0.00001 0.00002 -0.00002 154 4XZ 0.00000 0.00000 0.00000 0.00004 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 156 20 C 1S 0.00000 0.00000 0.00009 0.00003 -0.00003 157 2S 0.00007 0.00023 -0.00042 0.00022 0.00049 158 2PX 0.00065 0.00206 0.00079 0.00633 0.00133 159 2PY -0.00002 0.00019 -0.00006 0.00099 -0.00007 160 2PZ 0.00038 0.00123 0.00331 0.00876 0.00158 161 3S 0.00173 0.00043 0.00510 0.00667 0.00274 162 3PX 0.00185 0.00770 -0.00093 0.00519 0.00186 163 3PY 0.00040 0.00164 -0.00038 0.00356 -0.00003 164 3PZ 0.00127 0.00119 0.00745 0.01399 0.00239 165 4XX 0.00004 0.00017 0.00083 0.00048 0.00027 166 4YY 0.00000 -0.00001 -0.00021 -0.00021 -0.00005 167 4ZZ 0.00001 -0.00003 -0.00033 -0.00004 -0.00013 168 4XY 0.00000 0.00004 0.00000 0.00005 0.00005 169 4XZ 0.00005 0.00010 0.00024 0.00033 0.00009 170 4YZ 0.00000 0.00001 0.00004 0.00010 0.00001 171 21 H 1S 0.00000 -0.00013 -0.00147 -0.00163 0.00004 172 2S 0.00002 -0.00350 -0.00763 -0.00798 0.00015 173 22 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 174 2S -0.00001 0.00000 -0.00013 -0.00028 -0.00014 175 2PX -0.00001 0.00000 0.00010 -0.00022 0.00046 176 2PY -0.00002 -0.00001 -0.00016 -0.00060 0.00003 177 2PZ -0.00001 0.00000 -0.00011 -0.00058 0.00025 178 3S -0.00095 0.00006 -0.00177 -0.00093 -0.00113 179 3PX -0.00022 -0.00046 0.00011 -0.00059 0.00097 180 3PY -0.00062 0.00039 -0.00123 0.00116 -0.00044 181 3PZ -0.00021 0.00004 -0.00072 -0.00158 0.00065 182 4XX 0.00000 0.00000 0.00000 -0.00002 0.00003 183 4YY 0.00000 0.00000 0.00002 0.00002 0.00001 184 4ZZ 0.00000 0.00000 -0.00001 0.00000 -0.00003 185 4XY 0.00000 0.00000 0.00001 0.00005 0.00003 186 4XZ 0.00000 0.00000 0.00001 -0.00002 0.00002 187 4YZ 0.00000 0.00000 0.00003 0.00008 0.00003 188 23 H 1S 0.00000 0.00000 0.00001 0.00004 0.00000 189 2S 0.00006 0.00009 0.00026 0.00073 0.00006 56 57 58 59 60 56 3PZ 0.10191 57 4XX 0.00000 0.00135 58 4YY 0.00000 -0.00016 0.00180 59 4ZZ 0.00000 0.00005 -0.00025 0.00133 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00048 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00059 -0.00105 0.00730 -0.00117 0.00024 64 2S -0.00034 -0.00217 0.00665 -0.00264 0.00004 65 7 C 1S 0.00003 0.00000 0.00000 0.00000 0.00000 66 2S -0.00048 0.00000 0.00001 0.00000 0.00000 67 2PX -0.00069 0.00000 0.00000 0.00000 0.00000 68 2PY -0.00081 -0.00001 0.00005 0.00000 0.00004 69 2PZ 0.00006 0.00000 0.00000 0.00000 0.00000 70 3S -0.00372 -0.00008 0.00029 -0.00008 0.00005 71 3PX -0.00135 0.00000 -0.00001 -0.00002 0.00000 72 3PY -0.00206 -0.00019 0.00058 -0.00009 0.00013 73 3PZ 0.00050 -0.00002 0.00002 0.00000 0.00001 74 4XX -0.00003 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00003 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00006 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00007 0.00000 0.00000 0.00000 0.00000 81 2S 0.00116 0.00001 -0.00002 0.00000 0.00000 82 9 H 1S 0.00003 0.00000 0.00000 0.00000 0.00000 83 2S 0.00018 -0.00001 -0.00002 0.00001 -0.00001 84 10 C 1S -0.00027 -0.00003 0.00001 0.00000 -0.00003 85 2S 0.00453 0.00072 -0.00027 -0.00002 0.00046 86 2PX 0.00978 -0.00076 -0.00031 0.00023 0.00041 87 2PY 0.00241 0.00054 -0.00005 0.00017 0.00005 88 2PZ -0.00164 0.00115 -0.00020 -0.00049 0.00056 89 3S 0.00746 0.00186 -0.00154 0.00016 0.00022 90 3PX 0.00673 -0.00063 -0.00070 0.00061 0.00002 91 3PY 0.00065 0.00051 -0.00035 0.00007 0.00011 92 3PZ -0.00174 0.00099 -0.00040 -0.00066 0.00014 93 4XX 0.00146 0.00007 -0.00003 -0.00009 -0.00002 94 4YY -0.00036 -0.00004 0.00002 -0.00002 0.00000 95 4ZZ -0.00086 -0.00008 -0.00003 0.00003 -0.00002 96 4XY 0.00016 -0.00004 0.00000 -0.00001 0.00000 97 4XZ -0.00001 -0.00007 -0.00002 0.00000 0.00003 98 4YZ 0.00000 0.00002 0.00000 -0.00002 0.00000 99 11 H 1S -0.00296 -0.00001 0.00000 0.00009 0.00000 100 2S -0.01456 -0.00037 -0.00014 0.00094 -0.00001 101 12 H 1S -0.00014 0.00014 0.00000 -0.00001 0.00000 102 2S 0.00094 0.00097 -0.00013 -0.00020 -0.00003 103 13 H 1S 0.00019 0.00000 0.00000 0.00000 0.00000 104 2S 0.00234 0.00000 -0.00002 0.00001 0.00000 105 14 H 1S -0.00367 0.00001 -0.00001 0.00008 0.00000 106 2S -0.01490 0.00036 -0.00034 0.00043 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00022 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00001 0.00000 0.00000 0.00000 0.00000 124 17 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 125 2S -0.00027 0.00000 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S -0.00002 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00003 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00001 0.00000 0.00000 0.00000 0.00000 142 2S -0.00009 0.00000 0.00000 0.00000 0.00000 143 2PX -0.00039 0.00000 0.00000 0.00000 0.00000 144 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00022 0.00000 0.00000 0.00000 0.00000 146 3S -0.00063 0.00000 0.00000 0.00000 0.00000 147 3PX -0.00203 0.00012 -0.00001 0.00001 0.00000 148 3PY -0.00006 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00198 0.00002 0.00000 0.00000 0.00000 150 4XX 0.00003 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S -0.00016 0.00000 0.00000 0.00000 0.00000 157 2S 0.00163 0.00004 -0.00001 0.00001 0.00001 158 2PX 0.00765 0.00007 -0.00003 0.00005 0.00004 159 2PY 0.00146 0.00004 0.00000 0.00002 0.00000 160 2PZ 0.00194 0.00012 -0.00001 -0.00002 0.00004 161 3S 0.00512 0.00023 -0.00026 0.00013 0.00005 162 3PX 0.01335 0.00045 -0.00031 0.00028 0.00004 163 3PY 0.00296 0.00016 0.00000 -0.00003 0.00000 164 3PZ -0.00059 0.00034 -0.00010 -0.00001 0.00007 165 4XX 0.00084 0.00000 0.00000 0.00000 0.00000 166 4YY -0.00022 0.00000 0.00000 0.00000 0.00000 167 4ZZ -0.00017 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00007 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00010 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S -0.00098 0.00000 0.00000 0.00001 0.00000 172 2S -0.00893 -0.00008 -0.00004 0.00022 0.00000 173 22 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 174 2S -0.00025 0.00000 0.00000 0.00000 0.00000 175 2PX -0.00002 0.00000 0.00000 0.00000 0.00000 176 2PY -0.00070 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S -0.00043 -0.00001 0.00004 0.00001 0.00000 179 3PX -0.00094 -0.00002 -0.00001 0.00007 0.00001 180 3PY -0.00007 0.00002 0.00005 -0.00006 0.00000 181 3PZ -0.00004 0.00002 -0.00001 0.00003 0.00001 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 184 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00006 0.00000 0.00000 0.00000 0.00000 186 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00002 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00004 0.00000 0.00000 0.00000 0.00000 189 2S 0.00092 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 4XZ 0.00093 62 4YZ 0.00000 0.00070 63 6 H 1S 0.00002 0.00010 0.21686 64 2S 0.00001 0.00003 0.11421 0.16206 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 2.05115 66 2S 0.00000 0.00000 0.00000 0.00007 -0.01174 67 2PX 0.00000 0.00000 0.00000 0.00003 0.00000 68 2PY 0.00000 0.00002 0.00000 0.00030 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 70 3S 0.00001 0.00001 0.00008 0.00141 -0.03505 71 3PX 0.00000 0.00001 0.00000 0.00013 0.00000 72 3PY -0.00006 0.00005 0.00025 0.00311 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00010 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00132 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00122 76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00138 77 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00159 81 2S 0.00000 0.00000 0.00000 -0.00017 -0.00053 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00153 83 2S 0.00000 0.00000 0.00000 -0.00011 -0.00059 84 10 C 1S -0.00006 -0.00002 0.00000 0.00017 0.00000 85 2S 0.00104 0.00035 -0.00012 -0.00240 -0.00015 86 2PX 0.00065 0.00066 -0.00019 -0.00316 0.00000 87 2PY 0.00056 0.00002 -0.00029 -0.00449 -0.00115 88 2PZ 0.00004 0.00011 -0.00008 -0.00121 0.00000 89 3S 0.00071 0.00022 -0.00437 -0.01596 0.00035 90 3PX 0.00003 0.00019 -0.00234 -0.00737 0.00000 91 3PY 0.00016 0.00004 -0.00114 -0.00496 -0.00135 92 3PZ 0.00000 -0.00002 -0.00094 -0.00275 0.00000 93 4XX 0.00000 0.00000 -0.00001 -0.00024 0.00000 94 4YY -0.00003 0.00000 0.00005 0.00067 -0.00012 95 4ZZ 0.00001 -0.00001 -0.00001 -0.00013 0.00000 96 4XY 0.00001 0.00000 0.00003 0.00007 0.00000 97 4XZ 0.00002 0.00000 0.00000 -0.00005 0.00000 98 4YZ -0.00001 0.00000 0.00001 0.00003 0.00000 99 11 H 1S 0.00003 0.00000 -0.00001 -0.00031 0.00000 100 2S 0.00003 -0.00002 -0.00041 -0.00063 0.00011 101 12 H 1S 0.00001 0.00000 0.00000 -0.00013 0.00000 102 2S -0.00004 0.00000 -0.00018 -0.00059 0.00015 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 -0.00014 0.00000 105 14 H 1S 0.00003 0.00000 -0.00001 -0.00100 0.00000 106 2S 0.00011 -0.00003 -0.00094 -0.00541 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 -0.00002 0.00000 113 3PX 0.00000 0.00000 0.00000 -0.00004 0.00000 114 3PY 0.00000 0.00000 0.00000 -0.00004 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00009 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00003 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00008 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 146 3S 0.00000 0.00000 -0.00001 0.00068 0.00000 147 3PX 0.00000 0.00000 -0.00005 0.00025 0.00000 148 3PY 0.00000 0.00000 -0.00001 0.00051 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00013 0.00000 150 4XX 0.00000 0.00000 0.00000 -0.00002 0.00000 151 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00002 0.00000 157 2S 0.00008 0.00001 -0.00001 -0.00036 0.00000 158 2PX 0.00022 0.00004 -0.00003 -0.00090 0.00000 159 2PY 0.00006 0.00000 -0.00003 -0.00095 0.00000 160 2PZ 0.00007 0.00002 -0.00001 -0.00047 0.00000 161 3S 0.00024 0.00002 -0.00086 -0.00525 0.00001 162 3PX 0.00028 0.00010 -0.00095 -0.00376 0.00002 163 3PY 0.00010 -0.00002 0.00036 0.00076 0.00000 164 3PZ 0.00009 0.00001 -0.00025 -0.00182 0.00000 165 4XX -0.00001 0.00000 0.00000 -0.00006 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00011 0.00000 167 4ZZ 0.00000 0.00000 0.00000 -0.00003 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ -0.00001 0.00000 0.00000 -0.00001 0.00000 170 4YZ -0.00001 0.00000 0.00000 0.00003 0.00000 171 21 H 1S 0.00001 0.00000 -0.00001 -0.00034 0.00000 172 2S 0.00006 0.00000 -0.00024 0.00005 0.00000 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00002 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00008 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 178 3S 0.00002 0.00001 0.00003 0.00066 0.00002 179 3PX 0.00004 0.00001 0.00000 0.00005 0.00006 180 3PY -0.00003 0.00001 0.00005 0.00074 0.00000 181 3PZ 0.00002 0.00001 -0.00001 0.00002 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 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 -0.00006 0.00000 66 67 68 69 70 66 2S 0.30652 67 2PX 0.00000 0.39665 68 2PY 0.00000 0.00000 0.38323 69 2PZ 0.00000 0.00000 0.00000 0.39949 70 3S 0.23273 0.00000 0.00000 0.00000 0.32376 71 3PX 0.00000 0.10699 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.09883 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.10111 0.00000 74 4XX -0.00179 0.00000 0.00000 0.00000 -0.00041 75 4YY -0.00379 0.00000 0.00000 0.00000 -0.00329 76 4ZZ -0.00076 0.00000 0.00000 0.00000 -0.00035 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.02648 0.00049 0.01124 0.08408 0.03103 81 2S 0.00943 0.00042 0.00731 0.05745 0.00189 82 9 H 1S 0.02607 0.07267 0.00939 0.01242 0.03098 83 2S 0.00979 0.04901 0.00578 0.00831 0.00323 84 10 C 1S -0.00015 0.00000 -0.00115 0.00000 0.00035 85 2S 0.00397 0.00000 0.02418 0.00000 0.00318 86 2PX 0.00000 0.00038 0.00000 0.00000 0.00000 87 2PY 0.02418 0.00000 0.07982 0.00000 0.02779 88 2PZ 0.00000 0.00000 0.00000 0.00030 0.00000 89 3S 0.00318 0.00000 0.02779 0.00000 -0.00832 90 3PX 0.00000 -0.00173 0.00000 0.00000 0.00000 91 3PY 0.01981 0.00000 0.03352 0.00000 0.01462 92 3PZ 0.00000 0.00000 0.00000 -0.00105 0.00000 93 4XX -0.00025 0.00000 -0.00065 0.00000 -0.00141 94 4YY 0.00268 0.00000 0.00261 0.00000 0.00399 95 4ZZ -0.00024 0.00000 -0.00066 0.00000 -0.00076 96 4XY 0.00000 0.00116 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00118 0.00000 99 11 H 1S -0.00012 0.00000 -0.00035 -0.00014 -0.00157 100 2S -0.00196 -0.00005 -0.00512 -0.00186 -0.00362 101 12 H 1S -0.00013 -0.00013 -0.00032 -0.00003 -0.00221 102 2S -0.00246 -0.00141 -0.00469 -0.00047 -0.01003 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00007 104 2S 0.00008 0.00017 0.00001 0.00022 0.00129 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 -0.00003 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00002 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00001 0.00000 0.00000 0.00007 132 3PX 0.00000 0.00002 0.00000 0.00000 0.00023 133 3PY 0.00000 0.00000 0.00000 0.00000 -0.00003 134 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00001 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00010 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 149 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 -0.00006 158 2PX -0.00001 -0.00002 0.00000 0.00000 -0.00094 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00007 160 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00011 161 3S -0.00013 -0.00028 -0.00006 0.00003 -0.00163 162 3PX -0.00060 -0.00079 -0.00006 0.00007 -0.00559 163 3PY 0.00004 -0.00010 -0.00001 -0.00002 0.00095 164 3PZ -0.00005 -0.00009 -0.00004 -0.00005 -0.00069 165 4XX 0.00000 0.00000 0.00000 0.00000 -0.00002 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 168 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 169 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 172 2S 0.00003 0.00001 -0.00002 -0.00003 0.00067 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00004 174 2S -0.00001 -0.00004 0.00000 0.00000 -0.00081 175 2PX -0.00005 -0.00015 0.00000 0.00000 -0.00106 176 2PY 0.00000 0.00000 0.00000 0.00000 -0.00003 177 2PZ 0.00000 -0.00001 0.00000 0.00000 -0.00010 178 3S -0.00055 -0.00145 0.00001 -0.00015 -0.00380 179 3PX -0.00059 -0.00096 -0.00001 -0.00002 -0.00360 180 3PY -0.00002 -0.00007 -0.00007 -0.00001 -0.00009 181 3PZ -0.00015 -0.00041 0.00000 -0.00008 -0.00072 182 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00003 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 -0.00001 0.00000 0.00000 -0.00046 189 2S -0.00018 -0.00007 0.00004 0.00025 -0.00187 71 72 73 74 75 71 3PX 0.09297 72 3PY 0.00000 0.08647 73 3PZ 0.00000 0.00000 0.08271 74 4XX 0.00000 0.00000 0.00000 0.00153 75 4YY 0.00000 0.00000 0.00000 -0.00013 0.00127 76 4ZZ 0.00000 0.00000 0.00000 -0.00019 -0.00011 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00035 0.00735 0.05359 -0.00096 -0.00082 81 2S 0.00051 0.00719 0.05452 -0.00314 -0.00129 82 9 H 1S 0.05086 0.00702 0.00700 0.00412 -0.00084 83 2S 0.05233 0.00598 0.00683 0.00486 -0.00159 84 10 C 1S 0.00000 -0.00135 0.00000 0.00000 -0.00012 85 2S 0.00000 0.01981 0.00000 -0.00025 0.00268 86 2PX -0.00172 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.03352 0.00000 -0.00065 0.00261 88 2PZ 0.00000 0.00000 -0.00105 0.00000 0.00000 89 3S 0.00000 0.01463 0.00000 -0.00141 0.00399 90 3PX -0.00511 0.00000 0.00000 0.00000 0.00000 91 3PY 0.00000 0.01389 0.00000 -0.00148 0.00187 92 3PZ 0.00000 0.00000 -0.00253 0.00000 0.00000 93 4XX 0.00000 -0.00148 0.00000 0.00000 -0.00001 94 4YY 0.00000 0.00187 0.00000 -0.00001 -0.00003 95 4ZZ 0.00000 -0.00133 0.00000 0.00000 -0.00002 96 4XY 0.00080 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00073 0.00000 0.00000 99 11 H 1S -0.00001 -0.00260 -0.00140 0.00000 0.00002 100 2S -0.00009 -0.00801 -0.00435 0.00026 -0.00016 101 12 H 1S -0.00151 -0.00178 -0.00010 0.00000 0.00003 102 2S -0.00401 -0.00596 -0.00085 -0.00005 -0.00006 103 13 H 1S 0.00012 0.00001 0.00008 0.00000 0.00000 104 2S 0.00155 0.00015 0.00141 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00004 -0.00001 -0.00007 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00002 0.00001 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S -0.00001 0.00000 -0.00002 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00023 0.00002 0.00000 0.00000 0.00000 132 3PX 0.00022 0.00005 0.00005 0.00000 0.00000 133 3PY -0.00004 0.00001 0.00000 0.00000 0.00000 134 3PZ -0.00003 0.00000 0.00010 0.00000 0.00000 135 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00001 0.00001 0.00000 0.00000 0.00000 147 3PX 0.00003 0.00002 0.00001 0.00000 0.00000 148 3PY 0.00004 0.00001 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00001 0.00001 0.00000 0.00000 158 2PX -0.00036 -0.00006 0.00008 0.00000 0.00000 159 2PY -0.00001 -0.00003 0.00001 0.00000 0.00000 160 2PZ -0.00002 0.00001 -0.00007 0.00000 0.00000 161 3S -0.00044 -0.00054 0.00018 0.00000 0.00000 162 3PX -0.00128 0.00027 0.00033 0.00003 -0.00002 163 3PY -0.00015 -0.00012 -0.00007 0.00000 0.00001 164 3PZ -0.00014 -0.00002 -0.00044 0.00001 0.00000 165 4XX 0.00002 0.00001 0.00000 0.00000 0.00000 166 4YY -0.00002 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 168 4XY -0.00001 0.00001 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 172 2S -0.00021 -0.00007 -0.00023 0.00001 0.00000 173 22 C 1S 0.00009 0.00000 0.00001 0.00000 0.00000 174 2S -0.00137 0.00001 -0.00007 0.00000 0.00000 175 2PX -0.00054 0.00007 -0.00002 0.00004 0.00000 176 2PY -0.00003 -0.00016 0.00000 0.00000 0.00000 177 2PZ -0.00024 0.00000 -0.00022 0.00000 0.00000 178 3S -0.00532 0.00012 -0.00036 0.00021 -0.00003 179 3PX -0.00076 0.00012 -0.00004 0.00051 -0.00012 180 3PY -0.00013 -0.00042 -0.00001 0.00001 0.00000 181 3PZ -0.00092 0.00001 -0.00082 0.00009 -0.00001 182 4XX 0.00015 0.00000 0.00004 0.00000 0.00000 183 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 184 4ZZ -0.00002 0.00000 -0.00001 0.00000 0.00000 185 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 186 4XZ 0.00001 0.00000 -0.00001 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S -0.00025 -0.00009 -0.00032 0.00000 0.00000 189 2S 0.00064 0.00010 -0.00029 -0.00011 0.00001 76 77 78 79 80 76 4ZZ 0.00155 77 4XY 0.00000 0.00088 78 4XZ 0.00000 0.00000 0.00075 79 4YZ 0.00000 0.00000 0.00000 0.00093 80 8 H 1S 0.00563 0.00000 0.00004 0.00190 0.21600 81 2S 0.00598 0.00000 0.00000 0.00043 0.11847 82 9 H 1S -0.00079 0.00152 0.00158 0.00022 -0.00049 83 2S -0.00211 0.00034 0.00035 0.00006 -0.00773 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S -0.00024 0.00000 0.00000 0.00000 -0.00012 86 2PX 0.00000 0.00116 0.00000 0.00000 0.00000 87 2PY -0.00066 0.00000 0.00000 0.00000 -0.00035 88 2PZ 0.00000 0.00000 0.00000 0.00118 -0.00014 89 3S -0.00076 0.00000 0.00000 0.00000 -0.00157 90 3PX 0.00000 0.00080 0.00000 0.00000 -0.00001 91 3PY -0.00133 0.00000 0.00000 0.00000 -0.00259 92 3PZ 0.00000 0.00000 0.00000 0.00073 -0.00140 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY -0.00002 0.00000 0.00000 0.00000 0.00002 95 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 -0.00014 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 -0.00016 0.00007 99 11 H 1S 0.00000 0.00000 0.00000 0.00007 -0.00004 100 2S -0.00008 0.00000 0.00000 0.00033 -0.00180 101 12 H 1S 0.00000 0.00006 0.00000 0.00001 0.00000 102 2S 0.00020 0.00028 -0.00001 0.00006 0.00038 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00002 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 -0.00001 0.00000 0.00000 0.00003 162 3PX 0.00001 0.00001 0.00001 0.00000 0.00002 163 3PY -0.00001 0.00000 0.00000 0.00000 -0.00005 164 3PZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S -0.00004 0.00000 0.00001 0.00000 -0.00053 179 3PX -0.00014 0.00000 0.00003 0.00000 -0.00048 180 3PY 0.00000 -0.00001 0.00000 0.00000 -0.00017 181 3PZ -0.00001 0.00000 -0.00002 0.00000 0.00010 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 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 0.00007 0.00000 0.00000 0.00000 0.00089 81 82 83 84 85 81 2S 0.17432 82 9 H 1S -0.00854 0.21404 83 2S -0.02591 0.11478 0.16534 84 10 C 1S 0.00011 0.00000 0.00015 2.05115 85 2S -0.00196 -0.00013 -0.00246 -0.01174 0.30652 86 2PX -0.00005 -0.00013 -0.00140 0.00000 0.00000 87 2PY -0.00512 -0.00032 -0.00469 0.00000 0.00000 88 2PZ -0.00187 -0.00003 -0.00047 0.00000 0.00000 89 3S -0.00363 -0.00221 -0.01002 -0.03505 0.23272 90 3PX -0.00008 -0.00151 -0.00401 0.00000 0.00000 91 3PY -0.00800 -0.00178 -0.00596 0.00000 0.00000 92 3PZ -0.00434 -0.00010 -0.00085 0.00000 0.00000 93 4XX 0.00026 0.00000 -0.00005 -0.00132 -0.00179 94 4YY -0.00016 0.00003 -0.00006 -0.00122 -0.00379 95 4ZZ -0.00008 0.00000 0.00020 -0.00138 -0.00076 96 4XY 0.00000 0.00006 0.00028 0.00000 0.00000 97 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 98 4YZ 0.00033 0.00001 0.00006 0.00000 0.00000 99 11 H 1S -0.00180 0.00000 0.00038 -0.00159 0.02648 100 2S -0.00861 0.00044 0.00408 -0.00053 0.00943 101 12 H 1S 0.00044 -0.00006 -0.00199 -0.00154 0.02607 102 2S 0.00408 -0.00199 -0.00698 -0.00059 0.00979 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00017 0.00000 -0.00002 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00002 0.00000 0.00001 0.00000 0.00008 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00004 0.00000 -0.00001 0.00000 0.00000 132 3PX 0.00020 0.00000 -0.00003 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ -0.00006 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00003 0.00000 0.00000 0.00000 -0.00001 158 2PX 0.00009 0.00000 0.00002 0.00000 -0.00005 159 2PY -0.00002 0.00000 0.00000 0.00000 0.00000 160 2PZ -0.00002 0.00000 0.00000 0.00000 0.00000 161 3S 0.00050 0.00000 0.00005 0.00002 -0.00055 162 3PX 0.00095 0.00000 0.00033 0.00006 -0.00058 163 3PY -0.00070 0.00000 0.00002 0.00000 -0.00002 164 3PZ -0.00016 0.00000 0.00007 0.00000 -0.00015 165 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 172 2S -0.00055 0.00000 0.00002 0.00000 -0.00018 173 22 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 174 2S -0.00014 0.00000 0.00003 0.00000 0.00000 175 2PX -0.00070 0.00000 0.00016 0.00000 -0.00001 176 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 177 2PZ 0.00020 0.00000 0.00002 0.00000 0.00000 178 3S -0.00250 0.00002 0.00068 0.00001 -0.00013 179 3PX -0.00216 0.00004 0.00146 0.00002 -0.00060 180 3PY -0.00065 0.00001 0.00014 0.00000 0.00004 181 3PZ 0.00063 0.00001 0.00034 0.00000 -0.00005 182 4XX -0.00006 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00002 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00003 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00067 0.00000 0.00001 0.00000 0.00000 189 2S 0.00707 -0.00001 -0.00034 0.00000 0.00003 86 87 88 89 90 86 2PX 0.39666 87 2PY 0.00000 0.38323 88 2PZ 0.00000 0.00000 0.39948 89 3S 0.00000 0.00000 0.00000 0.32370 90 3PX 0.10699 0.00000 0.00000 0.00000 0.09296 91 3PY 0.00000 0.09883 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.10111 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 -0.00040 0.00000 94 4YY 0.00000 0.00000 0.00000 -0.00329 0.00000 95 4ZZ 0.00000 0.00000 0.00000 -0.00036 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00050 0.01126 0.08406 0.03103 0.00035 100 2S 0.00042 0.00732 0.05744 0.00189 0.00052 101 12 H 1S 0.07270 0.00938 0.01240 0.03099 0.05087 102 2S 0.04903 0.00577 0.00829 0.00324 0.05234 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 -0.00001 -0.00004 105 14 H 1S 0.00000 0.00000 0.00000 0.00007 0.00012 106 2S 0.00017 0.00001 0.00022 0.00129 0.00155 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 -0.00003 -0.00002 113 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 -0.00002 -0.00001 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00001 0.00001 132 3PX 0.00000 0.00000 0.00000 0.00010 0.00003 133 3PY 0.00000 0.00000 0.00000 0.00001 0.00004 134 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00001 0.00000 0.00000 0.00007 0.00023 147 3PX 0.00002 0.00000 0.00000 0.00023 0.00022 148 3PY 0.00000 0.00000 0.00000 -0.00003 -0.00004 149 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00003 150 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00004 0.00009 157 2S -0.00004 0.00000 0.00000 -0.00081 -0.00137 158 2PX -0.00015 0.00000 0.00000 -0.00106 -0.00054 159 2PY 0.00000 0.00000 0.00000 -0.00003 -0.00003 160 2PZ -0.00001 0.00000 0.00000 -0.00010 -0.00024 161 3S -0.00145 0.00001 -0.00015 -0.00379 -0.00531 162 3PX -0.00096 -0.00001 -0.00002 -0.00358 -0.00075 163 3PY -0.00007 -0.00007 -0.00001 -0.00009 -0.00013 164 3PZ -0.00041 0.00000 -0.00008 -0.00072 -0.00092 165 4XX 0.00002 0.00000 0.00000 0.00000 0.00015 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 167 4ZZ 0.00000 0.00000 0.00000 0.00003 -0.00002 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00001 0.00001 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S -0.00001 0.00000 0.00000 -0.00046 -0.00025 172 2S -0.00007 0.00004 0.00025 -0.00187 0.00064 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 -0.00006 0.00000 175 2PX -0.00002 0.00000 0.00000 -0.00094 -0.00036 176 2PY 0.00000 0.00000 0.00000 0.00007 -0.00001 177 2PZ 0.00000 0.00000 0.00000 -0.00011 -0.00002 178 3S -0.00028 -0.00006 0.00003 -0.00164 -0.00044 179 3PX -0.00079 -0.00006 0.00007 -0.00559 -0.00128 180 3PY -0.00010 -0.00001 -0.00002 0.00095 -0.00015 181 3PZ -0.00009 -0.00004 -0.00005 -0.00069 -0.00014 182 4XX 0.00000 0.00000 0.00000 -0.00002 0.00002 183 4YY 0.00000 0.00000 0.00000 0.00000 -0.00002 184 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00001 185 4XY 0.00000 0.00000 0.00000 -0.00001 -0.00001 186 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00002 -0.00001 189 2S 0.00001 -0.00002 -0.00003 0.00067 -0.00021 91 92 93 94 95 91 3PY 0.08647 92 3PZ 0.00000 0.08271 93 4XX 0.00000 0.00000 0.00153 94 4YY 0.00000 0.00000 -0.00013 0.00127 95 4ZZ 0.00000 0.00000 -0.00019 -0.00011 0.00155 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00736 0.05358 -0.00096 -0.00082 0.00563 100 2S 0.00720 0.05450 -0.00314 -0.00129 0.00598 101 12 H 1S 0.00702 0.00698 0.00413 -0.00084 -0.00079 102 2S 0.00598 0.00682 0.00486 -0.00160 -0.00211 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00001 -0.00007 0.00000 0.00000 0.00000 105 14 H 1S 0.00001 0.00008 0.00000 0.00000 0.00000 106 2S 0.00015 0.00141 0.00000 0.00000 -0.00002 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00001 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00001 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00002 0.00001 0.00000 0.00000 0.00000 133 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00002 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00005 0.00005 0.00000 0.00000 0.00000 148 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00010 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 157 2S 0.00001 -0.00007 0.00000 0.00000 0.00000 158 2PX 0.00007 -0.00002 0.00004 0.00000 0.00000 159 2PY -0.00016 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 -0.00022 0.00000 0.00000 0.00000 161 3S 0.00012 -0.00036 0.00021 -0.00003 -0.00004 162 3PX 0.00012 -0.00004 0.00051 -0.00012 -0.00014 163 3PY -0.00042 -0.00001 0.00001 0.00000 0.00000 164 3PZ 0.00001 -0.00082 0.00009 -0.00001 -0.00001 165 4XX 0.00000 0.00004 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 168 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S -0.00009 -0.00032 0.00000 0.00000 0.00000 172 2S 0.00010 -0.00029 -0.00011 0.00001 0.00007 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S -0.00001 0.00001 0.00000 0.00000 0.00000 175 2PX -0.00006 0.00008 0.00000 0.00000 0.00000 176 2PY -0.00003 0.00001 0.00000 0.00000 0.00000 177 2PZ 0.00001 -0.00007 0.00000 0.00000 0.00000 178 3S -0.00054 0.00018 0.00000 0.00000 0.00000 179 3PX 0.00027 0.00033 0.00003 -0.00002 0.00001 180 3PY -0.00012 -0.00007 0.00000 0.00001 -0.00001 181 3PZ -0.00002 -0.00044 0.00001 0.00000 0.00000 182 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 189 2S -0.00007 -0.00023 0.00001 0.00000 0.00000 96 97 98 99 100 96 4XY 0.00088 97 4XZ 0.00000 0.00075 98 4YZ 0.00000 0.00000 0.00093 99 11 H 1S 0.00000 0.00005 0.00190 0.21600 100 2S 0.00000 0.00000 0.00043 0.11848 0.17433 101 12 H 1S 0.00152 0.00158 0.00022 -0.00049 -0.00854 102 2S 0.00034 0.00035 0.00006 -0.00773 -0.02592 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00002 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 -0.00017 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00004 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00020 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 157 2S 0.00000 0.00000 0.00000 0.00000 -0.00014 158 2PX 0.00000 0.00000 0.00000 -0.00002 -0.00070 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00020 161 3S 0.00000 0.00001 0.00000 -0.00053 -0.00250 162 3PX 0.00000 0.00003 0.00000 -0.00048 -0.00217 163 3PY -0.00001 0.00000 0.00000 -0.00017 -0.00065 164 3PZ 0.00000 -0.00002 0.00000 0.00010 0.00063 165 4XX 0.00000 0.00000 0.00000 0.00000 -0.00006 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00067 172 2S 0.00000 0.00000 0.00000 0.00089 0.00707 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00003 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00009 176 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 177 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 178 3S -0.00001 0.00000 0.00000 0.00003 0.00050 179 3PX 0.00001 0.00001 0.00000 0.00002 0.00095 180 3PY 0.00000 0.00000 0.00000 -0.00005 -0.00070 181 3PZ 0.00000 -0.00001 0.00000 -0.00001 -0.00016 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 189 2S 0.00000 0.00000 0.00000 -0.00002 -0.00055 101 102 103 104 105 101 12 H 1S 0.21404 102 2S 0.11478 0.16535 103 13 H 1S 0.00000 0.00000 0.21711 104 2S 0.00000 0.00001 0.11550 0.16461 105 14 H 1S 0.00000 0.00000 -0.00001 -0.00091 0.21712 106 2S 0.00000 -0.00002 -0.00091 -0.00540 0.11550 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 -0.00001 -0.00013 -0.00001 113 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 114 3PY 0.00000 0.00000 0.00001 0.00011 0.00001 115 3PZ 0.00000 0.00000 -0.00004 -0.00018 -0.00004 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00004 0.00000 125 2S 0.00000 0.00000 0.00013 0.00095 0.00013 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00024 0.00000 132 3PX 0.00000 0.00000 -0.00001 0.00005 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 -0.00004 -0.00013 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 -0.00001 0.00000 -0.00001 0.00000 147 3PX 0.00000 -0.00003 0.00000 -0.00002 -0.00001 148 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 149 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00004 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00003 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00016 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 161 3S 0.00002 0.00068 0.00001 0.00019 -0.00001 162 3PX 0.00004 0.00146 0.00000 -0.00005 0.00004 163 3PY 0.00001 0.00014 0.00001 0.00018 0.00002 164 3PZ 0.00001 0.00034 0.00001 0.00019 -0.00003 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 172 2S -0.00001 -0.00034 0.00000 0.00001 0.00000 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00002 0.00000 175 2PX 0.00000 0.00002 0.00000 0.00003 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00013 0.00000 178 3S 0.00000 0.00005 -0.00001 -0.00027 0.00001 179 3PX 0.00000 0.00033 0.00004 0.00048 0.00000 180 3PY 0.00000 0.00002 0.00002 0.00021 0.00001 181 3PZ 0.00000 0.00007 -0.00003 0.00005 0.00001 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 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 -0.00017 0.00000 106 107 108 109 110 106 2S 0.16461 107 15 C 1S 0.00000 2.05023 108 2S 0.00000 -0.01456 0.34655 109 2PX 0.00000 0.00000 0.00000 0.41475 110 2PY 0.00000 0.00000 0.00000 0.00000 0.28590 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00013 -0.02843 0.21697 0.00000 0.00000 113 3PX 0.00002 0.00000 0.00000 0.08338 0.00000 114 3PY 0.00011 0.00000 0.00000 0.00000 0.04349 115 3PZ -0.00018 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 -0.00139 0.00003 0.00000 0.00000 117 4YY 0.00000 -0.00101 -0.00785 0.00000 0.00000 118 4ZZ 0.00000 -0.00143 0.00061 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 -0.00192 0.03397 0.09115 0.00000 123 2S 0.00000 -0.00110 0.01640 0.05371 0.00000 124 17 H 1S 0.00004 -0.00195 0.03445 0.00297 0.00000 125 2S 0.00095 -0.00106 0.01662 0.00228 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 -0.00012 -0.00034 127 2S 0.00000 -0.00001 -0.00007 0.00247 0.00699 128 2PX 0.00000 -0.00004 0.00254 0.00036 0.01028 129 2PY 0.00000 -0.00016 0.01085 0.01171 0.02140 130 2PZ 0.00000 -0.00003 0.00184 0.00192 0.00839 131 3S -0.00001 0.00084 -0.01345 0.00338 0.00720 132 3PX -0.00002 -0.00034 0.00355 -0.00326 0.01071 133 3PY 0.00001 -0.00271 0.02748 0.01711 0.02007 134 3PZ -0.00003 -0.00022 0.00226 0.00126 0.00993 135 4XX 0.00000 0.00000 -0.00006 -0.00015 -0.00029 136 4YY 0.00000 -0.00013 0.00250 0.00198 0.00177 137 4ZZ 0.00000 0.00000 -0.00009 -0.00002 -0.00018 138 4XY 0.00000 -0.00006 0.00079 -0.00002 0.00048 139 4XZ 0.00000 -0.00001 0.00012 -0.00001 0.00012 140 4YZ 0.00000 -0.00005 0.00069 0.00049 0.00060 141 19 O 1S 0.00000 0.00000 0.00000 -0.00012 -0.00034 142 2S -0.00001 -0.00001 -0.00007 0.00246 0.00699 143 2PX 0.00000 -0.00004 0.00254 0.00036 0.01028 144 2PY 0.00000 -0.00016 0.01085 0.01170 0.02140 145 2PZ 0.00000 -0.00003 0.00184 0.00192 0.00839 146 3S 0.00024 0.00084 -0.01345 0.00338 0.00720 147 3PX 0.00005 -0.00034 0.00354 -0.00327 0.01070 148 3PY 0.00000 -0.00271 0.02748 0.01709 0.02009 149 3PZ -0.00013 -0.00022 0.00226 0.00126 0.00994 150 4XX 0.00000 0.00000 -0.00006 -0.00015 -0.00029 151 4YY 0.00000 -0.00013 0.00250 0.00198 0.00177 152 4ZZ -0.00001 0.00000 -0.00009 -0.00002 -0.00018 153 4XY 0.00000 -0.00006 0.00079 -0.00002 0.00047 154 4XZ 0.00000 -0.00001 0.00012 -0.00001 0.00012 155 4YZ 0.00000 -0.00005 0.00069 0.00049 0.00060 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00002 0.00000 -0.00011 -0.00035 -0.00001 158 2PX 0.00003 0.00000 -0.00027 -0.00045 -0.00033 159 2PY 0.00000 0.00000 -0.00014 -0.00014 0.00000 160 2PZ 0.00013 0.00000 -0.00004 -0.00031 -0.00019 161 3S -0.00027 0.00005 -0.00066 -0.00286 0.00053 162 3PX 0.00048 0.00014 -0.00172 -0.00159 -0.00191 163 3PY 0.00021 0.00006 -0.00084 0.00006 -0.00080 164 3PZ 0.00005 0.00000 0.00052 -0.00087 -0.00085 165 4XX 0.00000 0.00000 0.00001 0.00006 0.00000 166 4YY 0.00000 0.00000 -0.00001 -0.00002 0.00000 167 4ZZ 0.00000 0.00000 0.00001 0.00003 0.00002 168 4XY 0.00000 0.00000 0.00002 0.00004 0.00000 169 4XZ 0.00000 0.00000 0.00001 0.00005 0.00000 170 4YZ 0.00000 0.00000 0.00001 0.00003 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S -0.00017 0.00000 0.00017 0.00024 0.00016 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 -0.00011 -0.00035 -0.00001 175 2PX 0.00000 0.00000 -0.00027 -0.00045 -0.00033 176 2PY 0.00000 0.00000 -0.00014 -0.00014 0.00000 177 2PZ 0.00000 0.00000 -0.00004 -0.00031 -0.00019 178 3S 0.00019 0.00005 -0.00066 -0.00286 0.00053 179 3PX -0.00005 0.00014 -0.00172 -0.00160 -0.00190 180 3PY 0.00018 0.00006 -0.00084 0.00006 -0.00080 181 3PZ 0.00019 0.00000 0.00052 -0.00087 -0.00085 182 4XX 0.00000 0.00000 0.00001 0.00006 0.00000 183 4YY 0.00000 0.00000 -0.00001 -0.00002 0.00000 184 4ZZ 0.00000 0.00000 0.00001 0.00003 0.00002 185 4XY 0.00000 0.00000 0.00002 0.00004 0.00000 186 4XZ 0.00000 0.00000 0.00001 0.00005 0.00000 187 4YZ 0.00000 0.00000 0.00001 0.00003 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00001 0.00000 0.00017 0.00024 0.00016 111 112 113 114 115 111 2PZ 0.42969 112 3S 0.00000 0.24012 113 3PX 0.00000 0.00000 0.06032 114 3PY 0.00000 0.00000 0.00000 0.02914 115 3PZ 0.08296 0.00000 0.00000 0.00000 0.06328 116 4XX 0.00000 0.00089 0.00000 0.00000 0.00000 117 4YY 0.00000 -0.00824 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00276 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.01047 0.03990 0.04339 0.00000 0.00196 123 2S 0.00748 0.01834 0.03338 0.00000 0.00095 124 17 H 1S 0.09813 0.04421 0.00015 0.00000 0.04336 125 2S 0.05797 0.02767 0.00013 0.00000 0.02908 126 18 O 1S -0.00008 0.00102 0.00012 -0.00015 0.00009 127 2S 0.00174 -0.01559 -0.00147 0.00074 -0.00096 128 2PX 0.00200 0.00190 -0.00010 0.00509 0.00244 129 2PY 0.00884 0.00984 0.00497 0.00112 0.00384 130 2PZ -0.00024 0.00082 0.00220 0.00453 0.00258 131 3S 0.00229 -0.05962 -0.00403 -0.00241 -0.00394 132 3PX 0.00134 0.00217 0.00069 0.00650 0.00387 133 3PY 0.01292 0.02269 0.00792 0.00003 0.00606 134 3PZ -0.00433 -0.00084 0.00347 0.00653 0.00789 135 4XX 0.00001 0.00026 -0.00037 -0.00011 -0.00012 136 4YY 0.00148 0.00288 0.00097 0.00036 0.00079 137 4ZZ -0.00005 0.00022 -0.00001 0.00006 -0.00016 138 4XY 0.00039 0.00029 0.00012 0.00005 0.00012 139 4XZ 0.00004 0.00002 0.00005 -0.00001 0.00006 140 4YZ 0.00006 0.00024 0.00011 0.00005 0.00024 141 19 O 1S -0.00008 0.00102 0.00012 -0.00015 0.00009 142 2S 0.00175 -0.01559 -0.00146 0.00074 -0.00096 143 2PX 0.00200 0.00190 -0.00010 0.00508 0.00243 144 2PY 0.00885 0.00984 0.00496 0.00112 0.00384 145 2PZ -0.00024 0.00082 0.00220 0.00453 0.00257 146 3S 0.00229 -0.05962 -0.00402 -0.00241 -0.00394 147 3PX 0.00134 0.00217 0.00070 0.00650 0.00386 148 3PY 0.01293 0.02269 0.00792 0.00003 0.00607 149 3PZ -0.00434 -0.00085 0.00347 0.00653 0.00788 150 4XX 0.00001 0.00026 -0.00037 -0.00012 -0.00012 151 4YY 0.00148 0.00288 0.00097 0.00036 0.00079 152 4ZZ -0.00005 0.00022 -0.00001 0.00006 -0.00016 153 4XY 0.00039 0.00029 0.00012 0.00005 0.00012 154 4XZ 0.00003 0.00002 0.00005 -0.00001 0.00006 155 4YZ 0.00006 0.00024 0.00011 0.00005 0.00024 156 20 C 1S 0.00000 0.00007 0.00020 0.00001 0.00011 157 2S -0.00018 -0.00071 -0.00240 -0.00020 -0.00156 158 2PX -0.00037 -0.00273 -0.00054 -0.00213 -0.00185 159 2PY -0.00010 -0.00123 -0.00080 -0.00001 -0.00062 160 2PZ -0.00004 -0.00007 -0.00217 -0.00100 -0.00004 161 3S -0.00176 0.00153 -0.00654 0.00090 -0.00231 162 3PX -0.00186 -0.00475 0.00006 -0.00245 -0.00241 163 3PY 0.00009 -0.00240 0.00019 -0.00035 -0.00042 164 3PZ 0.00002 0.00296 -0.00302 -0.00065 -0.00001 165 4XX 0.00003 -0.00003 -0.00003 -0.00016 0.00040 166 4YY -0.00001 -0.00007 -0.00016 0.00003 -0.00011 167 4ZZ 0.00002 0.00008 0.00043 0.00008 -0.00004 168 4XY 0.00004 0.00007 0.00009 -0.00008 0.00005 169 4XZ 0.00003 -0.00003 0.00008 -0.00005 -0.00002 170 4YZ 0.00001 0.00007 0.00004 -0.00004 0.00002 171 21 H 1S 0.00000 0.00012 0.00017 0.00016 0.00007 172 2S 0.00023 0.00113 0.00157 0.00097 0.00058 173 22 C 1S 0.00000 0.00007 0.00020 0.00001 0.00011 174 2S -0.00018 -0.00071 -0.00240 -0.00020 -0.00156 175 2PX -0.00037 -0.00274 -0.00054 -0.00213 -0.00185 176 2PY -0.00010 -0.00123 -0.00080 -0.00001 -0.00062 177 2PZ -0.00004 -0.00007 -0.00217 -0.00100 -0.00004 178 3S -0.00176 0.00153 -0.00654 0.00090 -0.00231 179 3PX -0.00186 -0.00475 0.00005 -0.00245 -0.00241 180 3PY 0.00009 -0.00240 0.00019 -0.00035 -0.00042 181 3PZ 0.00002 0.00295 -0.00302 -0.00065 -0.00001 182 4XX 0.00003 -0.00003 -0.00003 -0.00016 0.00040 183 4YY -0.00001 -0.00007 -0.00016 0.00003 -0.00011 184 4ZZ 0.00002 0.00008 0.00043 0.00008 -0.00004 185 4XY 0.00004 0.00007 0.00009 -0.00008 0.00005 186 4XZ 0.00003 -0.00003 0.00008 -0.00005 -0.00002 187 4YZ 0.00001 0.00007 0.00004 -0.00004 0.00002 188 23 H 1S 0.00000 0.00012 0.00017 0.00016 0.00007 189 2S 0.00023 0.00113 0.00157 0.00097 0.00058 116 117 118 119 120 116 4XX 0.00296 117 4YY -0.00033 0.00328 118 4ZZ -0.00051 -0.00044 0.00318 119 4XY 0.00000 0.00000 0.00000 0.00247 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00121 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00767 -0.00136 -0.00150 0.00000 0.00161 123 2S 0.00815 -0.00235 -0.00497 0.00000 0.00032 124 17 H 1S -0.00144 -0.00143 0.00892 0.00000 0.00030 125 2S -0.00511 -0.00293 0.00919 0.00000 0.00002 126 18 O 1S 0.00001 -0.00006 0.00001 -0.00004 -0.00001 127 2S -0.00023 0.00172 -0.00019 0.00096 0.00020 128 2PX -0.00007 0.00142 0.00019 -0.00010 0.00002 129 2PY 0.00018 -0.00034 -0.00002 0.00231 0.00089 130 2PZ 0.00035 0.00122 0.00007 0.00125 -0.00001 131 3S -0.00136 0.00569 -0.00143 0.00082 0.00011 132 3PX -0.00115 0.00193 0.00105 0.00032 -0.00004 133 3PY 0.00060 -0.00061 -0.00002 0.00107 0.00063 134 3PZ 0.00139 0.00188 -0.00113 0.00089 0.00015 135 4XX 0.00003 -0.00011 -0.00002 0.00000 0.00000 136 4YY 0.00002 -0.00004 0.00000 0.00015 0.00014 137 4ZZ -0.00003 -0.00006 0.00003 -0.00004 0.00000 138 4XY -0.00001 0.00010 0.00000 -0.00001 0.00000 139 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 140 4YZ 0.00001 0.00008 0.00000 0.00010 0.00000 141 19 O 1S 0.00001 -0.00006 0.00001 -0.00004 -0.00001 142 2S -0.00023 0.00172 -0.00019 0.00096 0.00020 143 2PX -0.00007 0.00142 0.00019 -0.00010 0.00002 144 2PY 0.00018 -0.00034 -0.00002 0.00230 0.00089 145 2PZ 0.00035 0.00122 0.00007 0.00125 -0.00001 146 3S -0.00136 0.00569 -0.00143 0.00082 0.00011 147 3PX -0.00115 0.00193 0.00105 0.00032 -0.00004 148 3PY 0.00059 -0.00061 -0.00002 0.00107 0.00063 149 3PZ 0.00139 0.00188 -0.00113 0.00089 0.00015 150 4XX 0.00003 -0.00011 -0.00002 0.00000 0.00000 151 4YY 0.00002 -0.00004 0.00000 0.00015 0.00014 152 4ZZ -0.00003 -0.00006 0.00003 -0.00004 0.00000 153 4XY -0.00001 0.00010 0.00000 -0.00001 0.00000 154 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 155 4YZ 0.00001 0.00008 0.00000 0.00010 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00004 -0.00001 0.00001 0.00001 0.00000 158 2PX 0.00012 -0.00005 0.00005 0.00001 0.00005 159 2PY -0.00001 0.00000 -0.00001 0.00000 0.00000 160 2PZ 0.00007 -0.00003 0.00001 0.00002 0.00002 161 3S 0.00003 -0.00022 0.00019 0.00001 -0.00008 162 3PX 0.00037 -0.00045 0.00026 -0.00011 0.00001 163 3PY 0.00001 0.00006 -0.00009 -0.00005 0.00001 164 3PZ 0.00016 -0.00027 0.00013 -0.00003 0.00002 165 4XX -0.00001 0.00000 0.00001 0.00000 0.00001 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00001 0.00000 0.00000 0.00001 0.00001 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 0.00001 -0.00002 0.00000 0.00000 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00004 -0.00001 0.00001 0.00001 0.00000 175 2PX 0.00012 -0.00005 0.00005 0.00001 0.00005 176 2PY -0.00001 0.00000 -0.00001 0.00000 0.00000 177 2PZ 0.00007 -0.00003 0.00001 0.00002 0.00002 178 3S 0.00003 -0.00022 0.00019 0.00001 -0.00008 179 3PX 0.00037 -0.00045 0.00026 -0.00011 0.00001 180 3PY 0.00001 0.00006 -0.00009 -0.00005 0.00001 181 3PZ 0.00016 -0.00027 0.00013 -0.00003 0.00002 182 4XX -0.00001 0.00000 0.00001 0.00000 0.00001 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00001 0.00000 0.00000 0.00001 0.00001 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00001 0.00001 -0.00002 0.00000 0.00000 121 122 123 124 125 121 4YZ 0.00240 122 16 H 1S 0.00000 0.22324 123 2S 0.00000 0.11442 0.16799 124 17 H 1S 0.00000 -0.00058 -0.01052 0.22307 125 2S 0.00000 -0.01033 -0.03824 0.11456 0.17390 126 18 O 1S -0.00003 0.00000 0.00005 0.00000 0.00004 127 2S 0.00081 -0.00005 -0.00099 -0.00004 -0.00057 128 2PX 0.00123 -0.00021 -0.00515 0.00002 0.00078 129 2PY 0.00187 -0.00004 -0.00128 -0.00003 -0.00109 130 2PZ -0.00005 0.00002 0.00057 -0.00024 -0.00659 131 3S 0.00066 -0.00172 -0.00258 -0.00168 -0.00387 132 3PX 0.00088 -0.00480 -0.02013 0.00059 0.00383 133 3PY 0.00086 -0.00061 -0.00399 -0.00057 -0.00369 134 3PZ 0.00074 0.00046 0.00267 -0.00580 -0.02609 135 4XX -0.00004 0.00010 0.00073 -0.00001 -0.00022 136 4YY 0.00014 0.00000 -0.00033 0.00000 -0.00021 137 4ZZ 0.00000 -0.00001 -0.00020 0.00008 0.00070 138 4XY 0.00007 0.00003 -0.00008 0.00000 0.00002 139 4XZ 0.00000 0.00000 0.00000 0.00002 0.00005 140 4YZ 0.00000 0.00000 0.00001 0.00002 -0.00013 141 19 O 1S -0.00003 0.00000 0.00005 0.00000 0.00004 142 2S 0.00081 -0.00005 -0.00099 -0.00004 -0.00057 143 2PX 0.00123 -0.00021 -0.00515 0.00002 0.00078 144 2PY 0.00187 -0.00004 -0.00128 -0.00003 -0.00108 145 2PZ -0.00005 0.00002 0.00057 -0.00024 -0.00659 146 3S 0.00066 -0.00172 -0.00259 -0.00168 -0.00387 147 3PX 0.00087 -0.00479 -0.02012 0.00059 0.00383 148 3PY 0.00087 -0.00061 -0.00400 -0.00057 -0.00369 149 3PZ 0.00074 0.00046 0.00267 -0.00580 -0.02608 150 4XX -0.00004 0.00010 0.00073 -0.00001 -0.00022 151 4YY 0.00014 0.00000 -0.00033 0.00000 -0.00021 152 4ZZ 0.00000 -0.00001 -0.00020 0.00008 0.00070 153 4XY 0.00007 0.00003 -0.00008 0.00000 0.00002 154 4XZ 0.00000 0.00000 0.00000 0.00002 0.00005 155 4YZ 0.00000 0.00000 0.00001 0.00002 -0.00013 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00016 0.00000 0.00002 158 2PX 0.00002 0.00000 0.00074 0.00000 0.00018 159 2PY 0.00000 0.00000 0.00003 0.00000 0.00001 160 2PZ -0.00001 0.00000 -0.00002 0.00000 0.00017 161 3S 0.00001 0.00008 -0.00009 0.00020 0.00139 162 3PX 0.00001 0.00028 0.00331 0.00014 0.00097 163 3PY -0.00004 -0.00002 0.00025 -0.00008 -0.00027 164 3PZ -0.00002 0.00003 -0.00055 0.00020 0.00092 165 4XX 0.00001 0.00000 -0.00010 0.00000 0.00008 166 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00003 0.00000 -0.00012 168 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 169 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00005 170 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 172 2S 0.00000 0.00000 0.00007 -0.00001 -0.00033 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00016 0.00000 0.00002 175 2PX 0.00002 0.00000 0.00074 0.00000 0.00018 176 2PY 0.00000 0.00000 0.00003 0.00000 0.00001 177 2PZ -0.00001 0.00000 -0.00002 0.00000 0.00017 178 3S 0.00001 0.00008 -0.00009 0.00020 0.00139 179 3PX 0.00001 0.00028 0.00331 0.00014 0.00097 180 3PY -0.00004 -0.00002 0.00026 -0.00008 -0.00027 181 3PZ -0.00002 0.00003 -0.00055 0.00020 0.00093 182 4XX 0.00001 0.00000 -0.00010 0.00000 0.00008 183 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00003 0.00000 -0.00012 185 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 186 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00005 187 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 189 2S 0.00000 0.00000 0.00007 -0.00001 -0.00033 126 127 128 129 130 126 18 O 1S 2.07617 127 2S -0.04172 0.50326 128 2PX 0.00000 0.00000 0.62838 129 2PY 0.00000 0.00000 0.00000 0.65649 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.73532 131 3S -0.04186 0.45924 0.00000 0.00000 0.00000 132 3PX 0.00000 0.00000 0.19522 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.21213 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.24569 135 4XX -0.00052 -0.00122 0.00000 0.00000 0.00000 136 4YY -0.00042 -0.00451 0.00000 0.00000 0.00000 137 4ZZ -0.00044 -0.00397 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 -0.00001 0.00000 -0.00007 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00001 0.00033 0.00000 -0.00094 0.00000 147 3PX 0.00000 0.00000 -0.00006 0.00000 0.00000 148 3PY 0.00002 -0.00053 0.00000 -0.00573 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00002 -0.00003 -0.00014 0.00000 158 2PX 0.00000 -0.00004 0.00006 -0.00010 -0.00004 159 2PY 0.00000 -0.00006 -0.00013 -0.00028 -0.00010 160 2PZ 0.00000 -0.00001 -0.00004 -0.00002 0.00001 161 3S -0.00013 0.00201 -0.00050 -0.00409 0.00004 162 3PX 0.00002 -0.00029 0.00031 0.00075 -0.00067 163 3PY -0.00014 0.00153 -0.00035 -0.00404 -0.00095 164 3PZ -0.00001 0.00038 -0.00009 0.00076 -0.00043 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00001 0.00002 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00001 0.00001 0.00001 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00002 0.00007 0.00013 0.00000 173 22 C 1S 0.00000 -0.00002 -0.00023 -0.00004 -0.00008 174 2S -0.00005 0.00089 0.01232 0.00223 0.00346 175 2PX -0.00046 0.00862 0.02102 0.00645 0.01579 176 2PY -0.00005 0.00146 0.00674 -0.00060 0.00228 177 2PZ -0.00020 0.00381 0.01644 0.00248 0.00094 178 3S 0.00139 -0.02084 0.00471 0.00326 0.00458 179 3PX 0.00022 -0.00404 0.00139 -0.00022 0.00770 180 3PY -0.00029 0.00311 0.00125 0.00484 0.00089 181 3PZ 0.00040 -0.00486 0.00397 0.00030 -0.00148 182 4XX -0.00006 0.00151 -0.00065 0.00109 0.00373 183 4YY 0.00000 -0.00016 -0.00043 0.00014 -0.00025 184 4ZZ 0.00000 -0.00001 0.00089 0.00010 -0.00025 185 4XY -0.00005 0.00098 0.00071 0.00022 0.00101 186 4XZ -0.00006 0.00127 0.00313 0.00094 -0.00018 187 4YZ -0.00002 0.00040 0.00088 0.00011 -0.00003 188 23 H 1S 0.00000 -0.00006 -0.00004 -0.00001 -0.00014 189 2S 0.00015 -0.00219 -0.00058 -0.00015 -0.00327 131 132 133 134 135 131 3S 0.77285 132 3PX 0.00000 0.25209 133 3PY 0.00000 0.00000 0.27433 134 3PZ 0.00000 0.00000 0.00000 0.33508 135 4XX -0.00257 0.00000 0.00000 0.00000 0.00095 136 4YY -0.01264 0.00000 0.00000 0.00000 -0.00008 137 4ZZ -0.00592 0.00000 0.00000 0.00000 0.00001 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S -0.00001 0.00000 0.00002 0.00000 0.00000 142 2S 0.00033 0.00000 -0.00053 0.00000 0.00000 143 2PX 0.00000 -0.00006 0.00000 0.00000 0.00000 144 2PY -0.00094 0.00000 -0.00573 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00008 0.00000 146 3S 0.00578 0.00000 -0.00440 0.00000 -0.00001 147 3PX 0.00000 -0.00040 0.00000 0.00000 0.00000 148 3PY -0.00440 0.00000 -0.02410 0.00000 -0.00008 149 3PZ 0.00000 0.00000 0.00000 0.00110 0.00000 150 4XX -0.00001 0.00000 -0.00008 0.00000 0.00000 151 4YY -0.00025 0.00000 0.00004 0.00000 0.00000 152 4ZZ 0.00001 0.00000 -0.00005 0.00000 0.00000 153 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S -0.00001 0.00003 0.00010 0.00000 0.00000 157 2S -0.00001 -0.00068 -0.00301 -0.00001 0.00000 158 2PX -0.00113 0.00058 -0.00164 -0.00089 -0.00001 159 2PY 0.00107 -0.00143 -0.00332 -0.00141 -0.00004 160 2PZ -0.00069 -0.00081 -0.00028 -0.00040 0.00002 161 3S 0.01258 -0.00224 -0.01633 0.00063 0.00000 162 3PX -0.00203 -0.00030 0.00152 -0.00269 -0.00005 163 3PY 0.01009 -0.00051 -0.01025 -0.00331 -0.00022 164 3PZ -0.00082 -0.00095 0.00234 -0.00324 0.00015 165 4XX -0.00008 -0.00004 -0.00009 0.00005 0.00000 166 4YY 0.00012 0.00012 0.00035 0.00003 0.00000 167 4ZZ 0.00002 0.00007 0.00001 -0.00003 0.00000 168 4XY 0.00001 0.00010 0.00016 0.00003 0.00000 169 4XZ -0.00002 0.00000 -0.00003 0.00001 0.00000 170 4YZ 0.00001 0.00007 0.00008 -0.00002 0.00000 171 21 H 1S 0.00001 0.00002 0.00003 0.00000 0.00000 172 2S 0.00004 0.00060 0.00116 -0.00002 0.00000 173 22 C 1S 0.00067 -0.00227 -0.00073 -0.00075 -0.00010 174 2S -0.00641 0.02481 0.00670 0.00586 0.00141 175 2PX 0.01284 0.01630 0.01007 0.01637 -0.00071 176 2PY -0.00336 0.00820 -0.00376 0.00301 0.00104 177 2PZ 0.00506 0.01787 0.00432 -0.00307 0.00144 178 3S -0.06871 0.00389 0.00896 0.01096 0.00214 179 3PX -0.00667 -0.00058 -0.00057 0.00931 -0.00106 180 3PY 0.00312 0.00099 0.01227 0.00178 0.00054 181 3PZ -0.01217 0.00298 0.00081 -0.00777 0.00115 182 4XX 0.00241 -0.00156 0.00168 0.00590 -0.00006 183 4YY -0.00001 -0.00129 -0.00053 -0.00084 -0.00001 184 4ZZ -0.00012 0.00280 0.00019 -0.00159 0.00005 185 4XY 0.00120 0.00014 0.00072 0.00062 0.00003 186 4XZ 0.00092 0.00122 0.00067 0.00019 0.00006 187 4YZ 0.00062 0.00055 0.00036 0.00005 -0.00001 188 23 H 1S -0.00289 -0.00009 -0.00014 -0.00283 0.00004 189 2S -0.01223 0.00108 -0.00039 -0.01204 0.00008 136 137 138 139 140 136 4YY 0.00288 137 4ZZ -0.00005 0.00071 138 4XY 0.00000 0.00000 0.00152 139 4XZ 0.00000 0.00000 0.00000 0.00049 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00141 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00025 0.00001 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 148 3PY 0.00004 -0.00005 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00003 0.00000 0.00002 0.00000 0.00001 158 2PX -0.00002 0.00001 0.00002 0.00000 0.00001 159 2PY -0.00005 -0.00002 0.00010 0.00001 0.00004 160 2PZ 0.00002 0.00000 0.00000 0.00000 0.00000 161 3S -0.00057 -0.00011 -0.00001 0.00000 0.00001 162 3PX 0.00000 0.00008 0.00003 0.00000 0.00001 163 3PY -0.00053 -0.00014 0.00006 -0.00002 0.00002 164 3PZ 0.00016 -0.00003 0.00000 -0.00001 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00002 -0.00001 0.00000 0.00000 0.00000 173 22 C 1S -0.00001 0.00000 -0.00008 -0.00012 -0.00003 174 2S 0.00014 -0.00004 0.00092 0.00115 0.00028 175 2PX 0.00063 0.00013 0.00112 0.00076 0.00099 176 2PY 0.00000 0.00034 0.00017 0.00033 0.00011 177 2PZ 0.00029 -0.00024 0.00096 -0.00008 0.00001 178 3S 0.00077 0.00050 0.00024 0.00034 0.00011 179 3PX -0.00001 0.00104 0.00002 0.00002 0.00019 180 3PY -0.00025 0.00009 0.00018 0.00002 0.00008 181 3PZ 0.00026 -0.00044 0.00008 0.00014 0.00001 182 4XX 0.00011 -0.00001 -0.00003 0.00004 0.00015 183 4YY -0.00004 0.00001 0.00001 -0.00002 0.00000 184 4ZZ 0.00001 0.00000 0.00001 -0.00001 -0.00001 185 4XY 0.00002 -0.00001 -0.00001 0.00003 -0.00002 186 4XZ 0.00008 -0.00001 0.00014 0.00003 -0.00001 187 4YZ 0.00001 0.00000 -0.00002 -0.00001 0.00000 188 23 H 1S 0.00000 0.00006 0.00001 0.00007 0.00001 189 2S 0.00015 0.00042 0.00003 0.00010 0.00004 141 142 143 144 145 141 19 O 1S 2.07617 142 2S -0.04172 0.50327 143 2PX 0.00000 0.00000 0.62837 144 2PY 0.00000 0.00000 0.00000 0.65652 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.73529 146 3S -0.04186 0.45924 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.19521 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.21213 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.24568 150 4XX -0.00052 -0.00122 0.00000 0.00000 0.00000 151 4YY -0.00042 -0.00451 0.00000 0.00000 0.00000 152 4ZZ -0.00044 -0.00397 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 -0.00002 -0.00023 -0.00004 -0.00008 157 2S -0.00005 0.00089 0.01233 0.00223 0.00346 158 2PX -0.00046 0.00862 0.02103 0.00644 0.01580 159 2PY -0.00005 0.00146 0.00674 -0.00060 0.00228 160 2PZ -0.00020 0.00381 0.01645 0.00247 0.00093 161 3S 0.00139 -0.02084 0.00471 0.00326 0.00458 162 3PX 0.00022 -0.00404 0.00139 -0.00022 0.00770 163 3PY -0.00029 0.00311 0.00125 0.00484 0.00089 164 3PZ 0.00040 -0.00486 0.00397 0.00029 -0.00148 165 4XX -0.00006 0.00152 -0.00065 0.00109 0.00373 166 4YY 0.00000 -0.00016 -0.00043 0.00014 -0.00025 167 4ZZ 0.00000 -0.00001 0.00089 0.00010 -0.00025 168 4XY -0.00005 0.00098 0.00071 0.00022 0.00101 169 4XZ -0.00006 0.00127 0.00313 0.00094 -0.00018 170 4YZ -0.00002 0.00040 0.00088 0.00011 -0.00003 171 21 H 1S 0.00000 -0.00006 -0.00004 -0.00001 -0.00014 172 2S 0.00015 -0.00219 -0.00059 -0.00015 -0.00327 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 -0.00002 -0.00003 -0.00014 0.00000 175 2PX 0.00000 -0.00004 0.00006 -0.00010 -0.00004 176 2PY 0.00000 -0.00006 -0.00013 -0.00028 -0.00010 177 2PZ 0.00000 -0.00001 -0.00004 -0.00002 0.00001 178 3S -0.00013 0.00201 -0.00051 -0.00409 0.00004 179 3PX 0.00002 -0.00029 0.00031 0.00074 -0.00067 180 3PY -0.00014 0.00153 -0.00035 -0.00404 -0.00095 181 3PZ -0.00001 0.00038 -0.00009 0.00076 -0.00043 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00001 0.00002 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00001 0.00001 0.00001 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00002 0.00007 0.00013 0.00000 146 147 148 149 150 146 3S 0.77282 147 3PX 0.00000 0.25207 148 3PY 0.00000 0.00000 0.27433 149 3PZ 0.00000 0.00000 0.00000 0.33507 150 4XX -0.00257 0.00000 0.00000 0.00000 0.00095 151 4YY -0.01264 0.00000 0.00000 0.00000 -0.00008 152 4ZZ -0.00592 0.00000 0.00000 0.00000 0.00001 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00067 -0.00228 -0.00073 -0.00075 -0.00010 157 2S -0.00641 0.02483 0.00670 0.00586 0.00141 158 2PX 0.01284 0.01630 0.01007 0.01637 -0.00071 159 2PY -0.00336 0.00820 -0.00375 0.00300 0.00104 160 2PZ 0.00506 0.01788 0.00432 -0.00307 0.00145 161 3S -0.06870 0.00390 0.00895 0.01096 0.00214 162 3PX -0.00668 -0.00058 -0.00057 0.00931 -0.00106 163 3PY 0.00313 0.00099 0.01228 0.00178 0.00054 164 3PZ -0.01217 0.00298 0.00081 -0.00778 0.00115 165 4XX 0.00241 -0.00156 0.00168 0.00590 -0.00006 166 4YY -0.00001 -0.00129 -0.00053 -0.00084 -0.00001 167 4ZZ -0.00012 0.00280 0.00019 -0.00159 0.00005 168 4XY 0.00120 0.00014 0.00072 0.00062 0.00003 169 4XZ 0.00092 0.00122 0.00067 0.00019 0.00007 170 4YZ 0.00062 0.00055 0.00036 0.00005 -0.00001 171 21 H 1S -0.00289 -0.00009 -0.00014 -0.00282 0.00004 172 2S -0.01224 0.00107 -0.00039 -0.01202 0.00008 173 22 C 1S -0.00001 0.00003 0.00010 0.00000 0.00000 174 2S -0.00001 -0.00068 -0.00301 0.00000 0.00000 175 2PX -0.00113 0.00058 -0.00164 -0.00089 -0.00001 176 2PY 0.00107 -0.00143 -0.00331 -0.00141 -0.00004 177 2PZ -0.00069 -0.00081 -0.00028 -0.00040 0.00002 178 3S 0.01258 -0.00224 -0.01632 0.00063 0.00000 179 3PX -0.00203 -0.00029 0.00151 -0.00269 -0.00005 180 3PY 0.01009 -0.00051 -0.01025 -0.00331 -0.00022 181 3PZ -0.00082 -0.00095 0.00234 -0.00324 0.00015 182 4XX -0.00008 -0.00004 -0.00009 0.00005 0.00000 183 4YY 0.00012 0.00012 0.00034 0.00003 0.00000 184 4ZZ 0.00002 0.00007 0.00001 -0.00003 0.00000 185 4XY 0.00001 0.00010 0.00016 0.00003 0.00000 186 4XZ -0.00002 0.00000 -0.00003 0.00001 0.00000 187 4YZ 0.00001 0.00007 0.00008 -0.00002 0.00000 188 23 H 1S 0.00001 0.00002 0.00003 0.00000 0.00000 189 2S 0.00005 0.00060 0.00116 -0.00002 0.00000 151 152 153 154 155 151 4YY 0.00288 152 4ZZ -0.00005 0.00071 153 4XY 0.00000 0.00000 0.00152 154 4XZ 0.00000 0.00000 0.00000 0.00049 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00141 156 20 C 1S -0.00001 0.00000 -0.00008 -0.00012 -0.00003 157 2S 0.00014 -0.00004 0.00092 0.00115 0.00028 158 2PX 0.00063 0.00013 0.00112 0.00076 0.00099 159 2PY 0.00000 0.00034 0.00017 0.00033 0.00011 160 2PZ 0.00029 -0.00024 0.00096 -0.00008 0.00001 161 3S 0.00076 0.00050 0.00024 0.00034 0.00011 162 3PX -0.00001 0.00104 0.00002 0.00002 0.00019 163 3PY -0.00025 0.00009 0.00018 0.00002 0.00008 164 3PZ 0.00026 -0.00044 0.00008 0.00014 0.00001 165 4XX 0.00011 -0.00001 -0.00003 0.00004 0.00015 166 4YY -0.00004 0.00001 0.00001 -0.00002 0.00000 167 4ZZ 0.00001 0.00000 0.00001 -0.00001 -0.00001 168 4XY 0.00002 -0.00001 -0.00001 0.00003 -0.00002 169 4XZ 0.00008 -0.00001 0.00014 0.00003 -0.00001 170 4YZ 0.00001 0.00000 -0.00002 -0.00001 0.00000 171 21 H 1S 0.00000 0.00006 0.00001 0.00007 0.00001 172 2S 0.00015 0.00042 0.00003 0.00010 0.00004 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S -0.00003 0.00000 0.00002 0.00000 0.00001 175 2PX -0.00002 0.00001 0.00002 0.00000 0.00001 176 2PY -0.00005 -0.00002 0.00010 0.00001 0.00004 177 2PZ 0.00002 0.00000 0.00000 0.00000 0.00000 178 3S -0.00057 -0.00011 -0.00001 0.00000 0.00001 179 3PX 0.00000 0.00008 0.00003 0.00000 0.00001 180 3PY -0.00053 -0.00014 0.00006 -0.00002 0.00002 181 3PZ 0.00016 -0.00003 0.00000 -0.00001 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 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 0.00002 -0.00001 0.00000 0.00000 0.00000 156 157 158 159 160 156 20 C 1S 2.05292 157 2S -0.01378 0.33278 158 2PX 0.00000 0.00000 0.34115 159 2PY 0.00000 0.00000 0.00000 0.42503 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.38254 161 3S -0.03308 0.22570 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.08944 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.06492 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.10084 165 4XX -0.00100 -0.00784 0.00000 0.00000 0.00000 166 4YY -0.00140 0.00046 0.00000 0.00000 0.00000 167 4ZZ -0.00111 -0.00521 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S -0.00238 0.03801 0.00906 0.04463 0.04669 172 2S -0.00168 0.02001 0.00311 0.02486 0.02928 173 22 C 1S 0.00000 -0.00062 0.00000 -0.00277 0.00000 174 2S -0.00062 0.01362 0.00000 0.04239 0.00000 175 2PX 0.00000 0.00000 0.01277 0.00000 0.00000 176 2PY -0.00277 0.04240 0.00000 0.09860 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.01317 178 3S 0.00035 0.00827 0.00000 0.03481 0.00000 179 3PX 0.00000 0.00000 0.01836 0.00000 0.00000 180 3PY -0.00002 0.01016 0.00000 0.01763 0.00000 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.02090 182 4XX 0.00000 -0.00061 0.00000 -0.00170 0.00000 183 4YY -0.00026 0.00344 0.00000 0.00304 0.00000 184 4ZZ 0.00000 -0.00059 0.00000 -0.00119 0.00000 185 4XY 0.00000 0.00000 0.00181 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00223 188 23 H 1S 0.00000 -0.00015 -0.00001 -0.00040 0.00000 189 2S 0.00020 -0.00317 -0.00026 -0.00563 -0.00045 161 162 163 164 165 161 3S 0.31731 162 3PX 0.00000 0.09923 163 3PY 0.00000 0.00000 0.05249 164 3PZ 0.00000 0.00000 0.00000 0.10081 165 4XX -0.00580 0.00000 0.00000 0.00000 0.00279 166 4YY 0.00066 0.00000 0.00000 0.00000 -0.00032 167 4ZZ -0.00363 0.00000 0.00000 0.00000 -0.00014 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.05124 0.00404 0.01226 0.02204 -0.00146 172 2S 0.02965 -0.00037 0.00789 0.02378 -0.00268 173 22 C 1S 0.00035 0.00000 -0.00001 0.00000 0.00000 174 2S 0.00826 0.00000 0.01015 0.00000 -0.00061 175 2PX 0.00000 0.01836 0.00000 0.00000 0.00000 176 2PY 0.03482 0.00000 0.01763 0.00000 -0.00170 177 2PZ 0.00000 0.00000 0.00000 0.02089 0.00000 178 3S -0.02541 0.00000 -0.00581 0.00000 -0.00116 179 3PX 0.00000 0.02338 0.00000 0.00000 0.00000 180 3PY -0.00580 0.00000 0.00146 0.00000 -0.00171 181 3PZ 0.00000 0.00000 0.00000 0.03145 0.00000 182 4XX -0.00116 0.00000 -0.00171 0.00000 0.00004 183 4YY 0.00356 0.00000 0.00131 0.00000 -0.00003 184 4ZZ -0.00184 0.00000 -0.00069 0.00000 0.00000 185 4XY 0.00000 0.00097 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00110 0.00000 188 23 H 1S -0.00373 -0.00007 -0.00411 0.00000 0.00000 189 2S -0.01292 -0.00012 -0.00998 -0.00028 0.00026 166 167 168 169 170 166 4YY 0.00119 167 4ZZ -0.00005 0.00147 168 4XY 0.00000 0.00000 0.00154 169 4XZ 0.00000 0.00000 0.00000 0.00159 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00176 171 21 H 1S 0.00012 0.00129 0.00087 0.00053 0.00373 172 2S 0.00014 0.00239 0.00017 0.00010 0.00067 173 22 C 1S -0.00026 0.00000 0.00000 0.00000 0.00000 174 2S 0.00344 -0.00059 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00181 0.00000 0.00000 176 2PY 0.00304 -0.00119 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00223 178 3S 0.00356 -0.00183 0.00000 0.00000 0.00000 179 3PX 0.00000 0.00000 0.00097 0.00000 0.00000 180 3PY 0.00131 -0.00069 0.00000 0.00000 0.00000 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.00110 182 4XX -0.00003 0.00000 0.00000 0.00000 0.00000 183 4YY -0.00002 -0.00004 0.00000 0.00000 0.00000 184 4ZZ -0.00004 0.00005 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 -0.00007 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00018 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00003 189 2S -0.00032 0.00024 0.00001 0.00001 0.00019 171 172 173 174 175 171 21 H 1S 0.21632 172 2S 0.10363 0.13904 173 22 C 1S 0.00000 0.00020 2.05292 174 2S -0.00015 -0.00317 -0.01378 0.33275 175 2PX -0.00001 -0.00025 0.00000 0.00000 0.34117 176 2PY -0.00040 -0.00563 0.00000 0.00000 0.00000 177 2PZ 0.00000 -0.00045 0.00000 0.00000 0.00000 178 3S -0.00373 -0.01293 -0.03309 0.22572 0.00000 179 3PX -0.00007 -0.00012 0.00000 0.00000 0.08947 180 3PY -0.00411 -0.00998 0.00000 0.00000 0.00000 181 3PZ 0.00000 -0.00028 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00026 -0.00100 -0.00784 0.00000 183 4YY 0.00000 -0.00032 -0.00140 0.00045 0.00000 184 4ZZ 0.00000 0.00024 -0.00111 -0.00520 0.00000 185 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 187 4YZ 0.00003 0.00019 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 -0.00015 -0.00238 0.03801 0.00904 189 2S -0.00015 -0.00131 -0.00168 0.02001 0.00310 176 177 178 179 180 176 2PY 0.42499 177 2PZ 0.00000 0.38256 178 3S 0.00000 0.00000 0.31742 179 3PX 0.00000 0.00000 0.00000 0.09926 180 3PY 0.06494 0.00000 0.00000 0.00000 0.05252 181 3PZ 0.00000 0.10081 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 -0.00580 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00065 0.00000 0.00000 184 4ZZ 0.00000 0.00000 -0.00362 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.04460 0.04674 0.05123 0.00404 0.01226 189 2S 0.02484 0.02931 0.02963 -0.00037 0.00788 181 182 183 184 185 181 3PZ 0.10075 182 4XX 0.00000 0.00279 183 4YY 0.00000 -0.00032 0.00119 184 4ZZ 0.00000 -0.00014 -0.00005 0.00147 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00154 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.02207 -0.00146 0.00012 0.00129 0.00086 189 2S 0.02380 -0.00269 0.00014 0.00239 0.00017 186 187 188 189 186 4XZ 0.00159 187 4YZ 0.00000 0.00176 188 23 H 1S 0.00053 0.00373 0.21633 189 2S 0.00010 0.00067 0.10365 0.13908 Gross orbital populations: 1 1 1 C 1S 1.99276 2 2S 0.70020 3 2PX 0.62543 4 2PY 0.72143 5 2PZ 0.68657 6 3S 0.59463 7 3PX 0.30058 8 3PY 0.25812 9 3PZ 0.26726 10 4XX -0.01311 11 4YY 0.01112 12 4ZZ -0.00681 13 4XY 0.00435 14 4XZ 0.00835 15 4YZ 0.00663 16 2 H 1S 0.53324 17 2S 0.33864 18 3 C 1S 1.99202 19 2S 0.70497 20 2PX 0.62052 21 2PY 0.74794 22 2PZ 0.71278 23 3S 0.50199 24 3PX 0.40162 25 3PY 0.19985 26 3PZ 0.21546 27 4XX -0.01878 28 4YY 0.00146 29 4ZZ 0.00195 30 4XY 0.00681 31 4XZ 0.00539 32 4YZ 0.01181 33 4 C 1S 1.99202 34 2S 0.70498 35 2PX 0.62051 36 2PY 0.74796 37 2PZ 0.71275 38 3S 0.50199 39 3PX 0.40152 40 3PY 0.19982 41 3PZ 0.21560 42 4XX -0.01877 43 4YY 0.00145 44 4ZZ 0.00194 45 4XY 0.00682 46 4XZ 0.00540 47 4YZ 0.01181 48 5 C 1S 1.99276 49 2S 0.70021 50 2PX 0.62540 51 2PY 0.72150 52 2PZ 0.68651 53 3S 0.59458 54 3PX 0.30072 55 3PY 0.25803 56 3PZ 0.26728 57 4XX -0.01312 58 4YY 0.01113 59 4ZZ -0.00681 60 4XY 0.00435 61 4XZ 0.00835 62 4YZ 0.00663 63 6 H 1S 0.53324 64 2S 0.33866 65 7 C 1S 1.99221 66 2S 0.68115 67 2PX 0.70429 68 2PY 0.68831 69 2PZ 0.70885 70 3S 0.58525 71 3PX 0.30524 72 3PY 0.26733 73 3PZ 0.31051 74 4XX 0.00285 75 4YY -0.00231 76 4ZZ 0.00533 77 4XY 0.00729 78 4XZ 0.00598 79 4YZ 0.00733 80 8 H 1S 0.53124 81 2S 0.34274 82 9 H 1S 0.52576 83 2S 0.32935 84 10 C 1S 1.99221 85 2S 0.68115 86 2PX 0.70430 87 2PY 0.68832 88 2PZ 0.70884 89 3S 0.58526 90 3PX 0.30529 91 3PY 0.26733 92 3PZ 0.31049 93 4XX 0.00286 94 4YY -0.00231 95 4ZZ 0.00533 96 4XY 0.00729 97 4XZ 0.00598 98 4YZ 0.00733 99 11 H 1S 0.53124 100 2S 0.34273 101 12 H 1S 0.52576 102 2S 0.32935 103 13 H 1S 0.53330 104 2S 0.34519 105 14 H 1S 0.53330 106 2S 0.34519 107 15 C 1S 1.99201 108 2S 0.71441 109 2PX 0.70982 110 2PY 0.51691 111 2PZ 0.73150 112 3S 0.46944 113 3PX 0.23155 114 3PY 0.10868 115 3PZ 0.24868 116 4XX 0.01212 117 4YY 0.00097 118 4ZZ 0.01387 119 4XY 0.01753 120 4XZ 0.00775 121 4YZ 0.01664 122 16 H 1S 0.53920 123 2S 0.31089 124 17 H 1S 0.53879 125 2S 0.31008 126 18 O 1S 1.99239 127 2S 0.89948 128 2PX 0.91392 129 2PY 0.95081 130 2PZ 1.03256 131 3S 1.02314 132 3PX 0.50563 133 3PY 0.56737 134 3PZ 0.59991 135 4XX 0.00218 136 4YY -0.00149 137 4ZZ -0.00786 138 4XY 0.00778 139 4XZ 0.00380 140 4YZ 0.00596 141 19 O 1S 1.99239 142 2S 0.89949 143 2PX 0.91391 144 2PY 0.95084 145 2PZ 1.03253 146 3S 1.02313 147 3PX 0.50564 148 3PY 0.56736 149 3PZ 0.59989 150 4XX 0.00218 151 4YY -0.00149 152 4ZZ -0.00786 153 4XY 0.00778 154 4XZ 0.00380 155 4YZ 0.00596 156 20 C 1S 1.99235 157 2S 0.70389 158 2PX 0.59063 159 2PY 0.75216 160 2PZ 0.65200 161 3S 0.49971 162 3PX 0.22992 163 3PY 0.17293 164 3PZ 0.28464 165 4XX -0.00429 166 4YY 0.00769 167 4ZZ -0.00640 168 4XY 0.01189 169 4XZ 0.01191 170 4YZ 0.01306 171 21 H 1S 0.53159 172 2S 0.30282 173 22 C 1S 1.99235 174 2S 0.70386 175 2PX 0.59064 176 2PY 0.75210 177 2PZ 0.65207 178 3S 0.49978 179 3PX 0.22996 180 3PY 0.17298 181 3PZ 0.28459 182 4XX -0.00429 183 4YY 0.00768 184 4ZZ -0.00638 185 4XY 0.01189 186 4XZ 0.01191 187 4YZ 0.01307 188 23 H 1S 0.53160 189 2S 0.30282 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.034243 0.361977 0.527947 -0.040472 -0.023549 0.000278 2 H 0.361977 0.607349 -0.036893 0.006848 0.000279 -0.000004 3 C 0.527947 -0.036893 4.882720 0.551362 -0.040483 0.006847 4 C -0.040472 0.006848 0.551362 4.882483 0.528067 -0.036894 5 C -0.023549 0.000279 -0.040483 0.528067 5.034114 0.361986 6 H 0.000278 -0.000004 0.006847 -0.036894 0.361986 0.607340 7 C 0.365878 -0.051160 -0.024938 -0.029299 -0.038516 0.005493 8 H -0.039159 -0.001366 0.004052 0.000770 0.002022 -0.000179 9 H -0.033022 -0.000898 -0.006295 0.002367 0.002070 -0.000119 10 C -0.038495 0.005493 -0.029311 -0.024939 0.365932 -0.051174 11 H 0.002017 -0.000179 0.000771 0.004047 -0.039165 -0.001364 12 H 0.002075 -0.000119 0.002365 -0.006286 -0.033032 -0.000897 13 H -0.050519 -0.007364 0.368950 -0.050665 0.005937 -0.000140 14 H 0.005937 -0.000140 -0.050679 0.368950 -0.050519 -0.007365 15 C 0.000364 -0.000118 -0.000109 -0.000111 0.000364 -0.000118 16 H -0.000134 0.000001 0.000462 0.000461 -0.000134 0.000001 17 H 0.001404 -0.000006 -0.000767 -0.000760 0.001403 -0.000006 18 O -0.033005 0.001671 0.003101 0.002952 -0.000166 -0.000020 19 O -0.000166 -0.000020 0.002957 0.003091 -0.032941 0.001667 20 C -0.012657 0.001640 -0.036082 -0.021660 0.159019 -0.014472 21 H 0.002268 -0.000062 0.001386 0.000166 -0.034805 -0.000543 22 C 0.159163 -0.014507 -0.021728 -0.036060 -0.012630 0.001635 23 H -0.034864 -0.000547 0.000173 0.001386 0.002269 -0.000062 7 8 9 10 11 12 1 C 0.365878 -0.039159 -0.033022 -0.038495 0.002017 0.002075 2 H -0.051160 -0.001366 -0.000898 0.005493 -0.000179 -0.000119 3 C -0.024938 0.004052 -0.006295 -0.029311 0.000771 0.002365 4 C -0.029299 0.000770 0.002367 -0.024939 0.004047 -0.006286 5 C -0.038516 0.002022 0.002070 0.365932 -0.039165 -0.033032 6 H 0.005493 -0.000179 -0.000119 -0.051174 -0.001364 -0.000897 7 C 5.086116 0.359010 0.363283 0.334345 -0.030676 -0.035439 8 H 0.359010 0.627272 -0.042680 -0.030679 -0.012257 0.004904 9 H 0.363283 -0.042680 0.608940 -0.035438 0.004906 -0.011027 10 C 0.334345 -0.030679 -0.035438 5.086026 0.359020 0.363288 11 H -0.030676 -0.012257 0.004906 0.359020 0.627285 -0.042689 12 H -0.035439 0.004904 -0.011027 0.363288 -0.042689 0.608947 13 H 0.005176 -0.000175 -0.000024 -0.000131 0.000015 0.000005 14 H -0.000132 0.000015 0.000005 0.005177 -0.000175 -0.000024 15 C -0.000034 -0.000011 0.000001 -0.000034 -0.000011 0.000001 16 H 0.000005 0.000000 0.000000 0.000005 0.000000 0.000000 17 H -0.000039 -0.000003 0.000002 -0.000039 -0.000003 0.000002 18 O 0.000868 0.000187 -0.000042 0.000257 -0.000005 -0.000001 19 O 0.000257 -0.000005 -0.000001 0.000863 0.000187 -0.000042 20 C -0.012986 0.000641 0.000493 -0.025108 -0.006437 0.002908 21 H 0.000143 -0.000586 0.000025 -0.002551 0.008632 -0.000343 22 C -0.025183 -0.006423 0.002912 -0.012981 0.000641 0.000494 23 H -0.002550 0.008628 -0.000344 0.000141 -0.000587 0.000025 13 14 15 16 17 18 1 C -0.050519 0.005937 0.000364 -0.000134 0.001404 -0.033005 2 H -0.007364 -0.000140 -0.000118 0.000001 -0.000006 0.001671 3 C 0.368950 -0.050679 -0.000109 0.000462 -0.000767 0.003101 4 C -0.050665 0.368950 -0.000111 0.000461 -0.000760 0.002952 5 C 0.005937 -0.050519 0.000364 -0.000134 0.001403 -0.000166 6 H -0.000140 -0.007365 -0.000118 0.000001 -0.000006 -0.000020 7 C 0.005176 -0.000132 -0.000034 0.000005 -0.000039 0.000868 8 H -0.000175 0.000015 -0.000011 0.000000 -0.000003 0.000187 9 H -0.000024 0.000005 0.000001 0.000000 0.000002 -0.000042 10 C -0.000131 0.005177 -0.000034 0.000005 -0.000039 0.000257 11 H 0.000015 -0.000175 -0.000011 0.000000 -0.000003 -0.000005 12 H 0.000005 -0.000024 0.000001 0.000000 0.000002 -0.000001 13 H 0.612710 -0.007235 -0.000235 -0.000005 0.001127 0.000094 14 H -0.007235 0.612720 -0.000235 -0.000005 0.001129 -0.000046 15 C -0.000235 -0.000235 4.669271 0.355661 0.361531 0.250651 16 H -0.000005 -0.000005 0.355661 0.620078 -0.059678 -0.037542 17 H 0.001127 0.001129 0.361531 -0.059678 0.626089 -0.044666 18 O 0.000094 -0.000046 0.250651 -0.037542 -0.044666 8.234653 19 O -0.000045 0.000093 0.250623 -0.037540 -0.044656 -0.040872 20 C 0.000523 0.000658 -0.053334 0.004158 0.003748 -0.036301 21 H 0.000013 -0.000176 0.005553 0.000066 -0.000344 0.002059 22 C 0.000657 0.000524 -0.053345 0.004159 0.003751 0.226574 23 H -0.000176 0.000013 0.005551 0.000066 -0.000345 -0.034809 19 20 21 22 23 1 C -0.000166 -0.012657 0.002268 0.159163 -0.034864 2 H -0.000020 0.001640 -0.000062 -0.014507 -0.000547 3 C 0.002957 -0.036082 0.001386 -0.021728 0.000173 4 C 0.003091 -0.021660 0.000166 -0.036060 0.001386 5 C -0.032941 0.159019 -0.034805 -0.012630 0.002269 6 H 0.001667 -0.014472 -0.000543 0.001635 -0.000062 7 C 0.000257 -0.012986 0.000143 -0.025183 -0.002550 8 H -0.000005 0.000641 -0.000586 -0.006423 0.008628 9 H -0.000001 0.000493 0.000025 0.002912 -0.000344 10 C 0.000863 -0.025108 -0.002551 -0.012981 0.000141 11 H 0.000187 -0.006437 0.008632 0.000641 -0.000587 12 H -0.000042 0.002908 -0.000343 0.000494 0.000025 13 H -0.000045 0.000523 0.000013 0.000657 -0.000176 14 H 0.000093 0.000658 -0.000176 0.000524 0.000013 15 C 0.250623 -0.053334 0.005553 -0.053345 0.005551 16 H -0.037540 0.004158 0.000066 0.004159 0.000066 17 H -0.044656 0.003748 -0.000344 0.003751 -0.000345 18 O -0.040872 -0.036301 0.002059 0.226574 -0.034809 19 O 8.234549 0.226618 -0.034810 -0.036309 0.002058 20 C 0.226618 4.931924 0.367985 0.471494 -0.040670 21 H -0.034810 0.367985 0.562626 -0.040676 -0.001619 22 C -0.036309 0.471494 -0.040676 4.932081 0.367980 23 H 0.002058 -0.040670 -0.001619 0.367980 0.562700 Mulliken charges: 1 1 C -0.157511 2 H 0.128123 3 C -0.105809 4 C -0.105805 5 C -0.157520 6 H 0.128109 7 C -0.269621 8 H 0.126020 9 H 0.144885 10 C -0.269667 11 H 0.126026 12 H 0.144886 13 H 0.121505 14 H 0.121509 15 C 0.208123 16 H 0.149915 17 H 0.151128 18 O -0.495590 19 O -0.495555 20 C 0.087897 21 H 0.165593 22 C 0.087777 23 H 0.165582 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029388 3 C 0.015697 4 C 0.015704 5 C -0.029411 7 C 0.001284 10 C 0.001246 15 C 0.509165 18 O -0.495590 19 O -0.495555 20 C 0.253490 22 C 0.253359 APT charges: 1 1 C -0.482160 2 H 0.466495 3 C -0.497458 4 C -0.497346 5 C -0.482209 6 H 0.466551 7 C -0.945929 8 H 0.407813 9 H 0.558106 10 C -0.945855 11 H 0.407685 12 H 0.558197 13 H 0.489295 14 H 0.489191 15 C -0.524150 16 H 0.634388 17 H 0.304420 18 O -0.333070 19 O -0.332921 20 C -0.353653 21 H 0.483218 22 C -0.353848 23 H 0.483241 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.015665 3 C -0.008163 4 C -0.008155 5 C -0.015658 7 C 0.019990 10 C 0.020027 15 C 0.414659 18 O -0.333070 19 O -0.332921 20 C 0.129564 22 C 0.129393 Electronic spatial extent (au): = 1410.8947 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4379 Y= 0.0004 Z= -0.6644 Tot= 0.7957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6260 YY= -66.2821 ZZ= -62.7794 XY= 0.0009 XZ= -3.8732 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0635 YY= -1.7196 ZZ= 1.7831 XY= 0.0009 XZ= -3.8732 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3732 YYY= 0.0021 ZZZ= -3.1481 XYY= 4.3874 XXY= -0.0006 XXZ= 2.3023 XZZ= -9.7998 YZZ= 0.0001 YYZ= -2.9592 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6797 YYYY= -455.1778 ZZZZ= -374.2218 XXXY= 0.0076 XXXZ= -9.5920 YYYX= 0.0035 YYYZ= -0.0012 ZZZX= -10.5848 ZZZY= -0.0013 XXYY= -266.3756 XXZZ= -239.5892 YYZZ= -133.3032 XXYZ= 0.0011 YYXZ= -2.6212 ZZXY= -0.0016 N-N= 6.586028635046D+02 E-N=-2.482274811770D+03 KE= 4.957891630137D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163923 29.027138 2 O -19.163887 29.027141 3 O -10.286458 15.889739 4 O -10.242683 15.882574 5 O -10.242147 15.893708 6 O -10.187131 15.882831 7 O -10.187124 15.888170 8 O -10.186832 15.885226 9 O -10.186667 15.891343 10 O -10.168969 15.876891 11 O -10.168460 15.886269 12 O -1.082301 2.281190 13 O -0.993390 2.765543 14 O -0.837185 1.387774 15 O -0.757764 1.701605 16 O -0.738129 1.479154 17 O -0.733936 1.508615 18 O -0.638595 1.878901 19 O -0.608260 1.657947 20 O -0.605048 1.474727 21 O -0.588937 1.404268 22 O -0.528069 1.220378 23 O -0.500992 1.094756 24 O -0.491875 1.131474 25 O -0.473670 1.379809 26 O -0.455839 1.073756 27 O -0.443114 1.579177 28 O -0.425371 1.499294 29 O -0.410447 1.463102 30 O -0.399141 1.225078 31 O -0.392707 1.412500 32 O -0.383718 1.619342 33 O -0.360428 1.478212 34 O -0.355798 1.406815 35 O -0.342293 2.175801 36 O -0.331819 1.831823 37 O -0.323117 1.599451 38 O -0.319423 1.390273 39 O -0.273367 1.543047 40 O -0.198834 1.477022 41 O -0.186867 1.722717 42 V 0.005912 1.530612 43 V 0.019100 1.559283 44 V 0.078062 0.905450 45 V 0.101100 1.301742 46 V 0.106978 1.765945 47 V 0.113314 0.960011 48 V 0.129693 1.412820 49 V 0.136530 1.020804 50 V 0.141428 1.650598 51 V 0.145591 1.326953 52 V 0.165783 1.506889 53 V 0.171155 1.265949 54 V 0.177468 2.082052 55 V 0.186045 1.325392 56 V 0.193997 1.257343 57 V 0.201052 1.189920 58 V 0.204917 1.857498 59 V 0.242649 1.294863 60 V 0.243553 1.344188 61 V 0.246197 1.479940 62 V 0.309024 1.659791 63 V 0.313265 1.479129 64 V 0.327758 1.969965 65 V 0.360818 2.360549 66 V 0.434738 1.985477 67 V 0.467523 1.773545 68 V 0.477474 1.914332 69 V 0.497654 1.773107 70 V 0.506204 2.037062 71 V 0.524943 2.185460 72 V 0.535786 2.539170 73 V 0.537511 1.838516 74 V 0.567298 1.920596 75 V 0.568557 2.043406 76 V 0.577409 1.970551 77 V 0.583393 2.334071 78 V 0.604431 2.045833 79 V 0.641467 2.022150 80 V 0.652259 2.614644 81 V 0.659472 2.489457 82 V 0.688216 2.482719 83 V 0.702202 2.264505 84 V 0.726612 2.406878 85 V 0.744897 2.523296 86 V 0.774370 2.631524 87 V 0.775901 2.353562 88 V 0.801067 2.692988 89 V 0.816243 2.476534 90 V 0.837228 2.554439 91 V 0.837933 2.585369 92 V 0.848577 2.556025 93 V 0.848777 2.769389 94 V 0.863251 2.746147 95 V 0.864887 2.527293 96 V 0.880517 2.371668 97 V 0.884234 2.798282 98 V 0.892382 2.699301 99 V 0.893256 2.452097 100 V 0.907808 2.747458 101 V 0.938228 2.572285 102 V 0.944834 2.524326 103 V 0.954403 2.755048 104 V 0.962557 2.530370 105 V 0.982522 2.441368 106 V 1.029862 2.690055 107 V 1.064490 2.450846 108 V 1.086258 2.994173 109 V 1.122030 2.877402 110 V 1.144935 2.503168 111 V 1.147200 2.553838 112 V 1.196614 2.585896 113 V 1.224657 2.451444 114 V 1.231774 2.876794 115 V 1.245481 2.478395 116 V 1.297371 2.511337 117 V 1.344868 2.607462 118 V 1.374647 3.124215 119 V 1.431270 2.578150 120 V 1.440113 2.656624 121 V 1.463605 2.576183 122 V 1.476328 2.705603 123 V 1.480436 2.654405 124 V 1.543878 2.793743 125 V 1.580753 2.915817 126 V 1.633084 2.802607 127 V 1.652807 2.866660 128 V 1.657411 2.802498 129 V 1.710519 2.860727 130 V 1.726731 2.975201 131 V 1.756312 2.871173 132 V 1.763785 3.101094 133 V 1.787084 3.000127 134 V 1.854159 3.079461 135 V 1.867194 3.244088 136 V 1.890504 3.359372 137 V 1.904244 3.244826 138 V 1.937024 3.850686 139 V 1.971095 3.351412 140 V 1.985203 3.390082 141 V 1.994305 3.626849 142 V 2.017003 3.348476 143 V 2.027813 3.710596 144 V 2.029062 3.573607 145 V 2.070525 3.515240 146 V 2.094932 3.415755 147 V 2.120248 3.509900 148 V 2.152090 3.660072 149 V 2.172378 3.668669 150 V 2.198734 3.524767 151 V 2.241616 3.550241 152 V 2.248897 3.642952 153 V 2.288165 3.667017 154 V 2.297470 3.636200 155 V 2.319314 3.622419 156 V 2.328103 3.671569 157 V 2.367143 3.732931 158 V 2.406995 3.698372 159 V 2.410556 3.830588 160 V 2.447954 3.862730 161 V 2.458518 3.838684 162 V 2.462209 3.861134 163 V 2.515048 3.921301 164 V 2.548409 4.010438 165 V 2.594696 4.321087 166 V 2.632901 4.380320 167 V 2.658528 4.255639 168 V 2.685532 4.264851 169 V 2.695453 4.394511 170 V 2.700895 4.328753 171 V 2.735156 4.248725 172 V 2.755510 4.280747 173 V 2.839756 4.447419 174 V 2.853371 4.627070 175 V 2.869591 4.634596 176 V 2.939317 4.756102 177 V 3.125326 4.954439 178 V 3.133012 4.821345 179 V 4.015993 10.859633 180 V 4.118491 10.602763 181 V 4.151374 10.153195 182 V 4.247214 10.260326 183 V 4.287176 10.375102 184 V 4.389990 10.568907 185 V 4.421281 10.507535 186 V 4.464739 10.424743 187 V 4.521897 10.546747 188 V 4.645696 10.712726 189 V 4.892675 11.636502 Total kinetic energy from orbitals= 4.957891630137D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.802 -0.009 173.594 16.430 -0.018 165.691 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 -0.010996865 0.001664755 -0.018268313 2 1 0.001652626 -0.000153373 0.003614143 3 6 0.004973166 0.015226164 0.013703168 4 6 0.004966055 -0.015237173 0.013687242 5 6 -0.011017773 -0.001641960 -0.018257002 6 1 0.001643705 0.000154019 0.003604299 7 6 0.014057304 -0.008928761 -0.000102323 8 1 -0.000767943 -0.000222122 0.004951049 9 1 -0.005672613 0.002517367 -0.003752455 10 6 0.014042112 0.008918296 -0.000105489 11 1 -0.000761362 0.000226187 0.004955426 12 1 -0.005669885 -0.002518581 -0.003749829 13 1 -0.001491855 -0.000385477 -0.000145081 14 1 -0.001468082 0.000389847 -0.000139775 15 6 0.022875030 -0.000006867 -0.021292185 16 1 -0.000563800 0.000001844 0.007630812 17 1 -0.008499182 0.000002034 -0.002826979 18 8 -0.004015131 0.018083651 -0.000473428 19 8 -0.003976288 -0.018077236 -0.000467247 20 6 -0.004300937 0.014617717 0.020495117 21 1 -0.000362810 -0.003912960 -0.011768551 22 6 -0.004284298 -0.014635358 0.020475140 23 1 -0.000361172 0.003917986 -0.011767739 ------------------------------------------------------------------- Cartesian Forces: Max 0.022875030 RMS 0.009295984 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015481242 RMS 0.003590676 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 0.03486 Eigenvalues --- 0.03607 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05538 0.07205 0.07278 0.07504 Eigenvalues --- 0.07651 0.07883 0.08526 0.09268 0.09516 Eigenvalues --- 0.09586 0.10109 0.10658 0.10978 0.11818 Eigenvalues --- 0.11897 0.12701 0.14578 0.18653 0.19122 Eigenvalues --- 0.23561 0.25504 0.25894 0.26151 0.28653 Eigenvalues --- 0.29815 0.29994 0.30414 0.31514 0.31910 Eigenvalues --- 0.32178 0.32741 0.33971 0.35271 0.35274 Eigenvalues --- 0.35973 0.36063 0.37419 0.38794 0.39131 Eigenvalues --- 0.41545 0.41729 0.43885 Eigenvectors required to have negative eigenvalues: R4 R11 D79 D81 D70 1 -0.55199 -0.55176 -0.18636 0.18629 0.14241 D72 R24 D3 D30 D4 1 -0.14227 0.13194 0.12187 -0.12181 0.12043 RFO step: Lambda0=4.216988081D-03 Lambda=-1.19691697D-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)= 0.03930120 RMS(Int)= 0.00049663 Iteration 2 RMS(Cart)= 0.00048877 RMS(Int)= 0.00016078 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05834 -0.00042 0.00000 -0.00075 -0.00075 2.05759 R2 2.62362 0.01191 0.00000 -0.00452 -0.00466 2.61896 R3 2.85370 0.00361 0.00000 0.00563 0.00558 2.85929 R4 4.04706 0.00084 0.00000 0.18372 0.18384 4.23090 R5 2.66060 -0.01155 0.00000 0.00283 0.00254 2.66313 R6 2.05226 0.00072 0.00000 0.00192 0.00192 2.05419 R7 2.62356 0.01190 0.00000 -0.00451 -0.00465 2.61892 R8 2.05228 0.00071 0.00000 0.00191 0.00191 2.05420 R9 2.05833 -0.00042 0.00000 -0.00074 -0.00074 2.05759 R10 2.85366 0.00361 0.00000 0.00565 0.00560 2.85926 R11 4.04878 0.00083 0.00000 0.18347 0.18359 4.23237 R12 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R13 2.10004 -0.00712 0.00000 -0.01746 -0.01746 2.08258 R14 2.91502 0.00339 0.00000 0.01878 0.01867 2.93368 R15 2.08946 -0.00451 0.00000 -0.01017 -0.01017 2.07929 R16 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R17 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R18 2.07465 -0.00408 0.00000 -0.00195 -0.00195 2.07271 R19 2.74589 -0.01548 0.00000 -0.04371 -0.04350 2.70239 R20 2.74592 -0.01548 0.00000 -0.04369 -0.04349 2.70243 R21 2.66730 -0.00891 0.00000 -0.03076 -0.03084 2.63646 R22 2.66721 -0.00893 0.00000 -0.03077 -0.03085 2.63636 R23 2.02811 0.00529 0.00000 0.00887 0.00887 2.03698 R24 2.64440 0.00246 0.00000 -0.02293 -0.02278 2.62163 R25 2.02814 0.00530 0.00000 0.00886 0.00886 2.03700 A1 2.09656 -0.00077 0.00000 -0.00754 -0.00769 2.08887 A2 2.01602 -0.00078 0.00000 0.00428 0.00427 2.02029 A3 1.71223 0.00002 0.00000 0.00308 0.00327 1.71550 A4 2.09437 0.00006 0.00000 0.00589 0.00604 2.10040 A5 1.70249 0.00252 0.00000 0.00315 0.00316 1.70565 A6 1.66244 0.00103 0.00000 -0.01265 -0.01281 1.64963 A7 2.06020 -0.00030 0.00000 0.00496 0.00480 2.06500 A8 2.10993 -0.00011 0.00000 -0.00750 -0.00758 2.10235 A9 2.09700 0.00015 0.00000 -0.00217 -0.00229 2.09471 A10 2.06031 -0.00030 0.00000 0.00495 0.00479 2.06510 A11 2.09692 0.00015 0.00000 -0.00214 -0.00226 2.09466 A12 2.10989 -0.00012 0.00000 -0.00751 -0.00759 2.10229 A13 2.09655 -0.00076 0.00000 -0.00753 -0.00767 2.08887 A14 2.09457 0.00006 0.00000 0.00584 0.00599 2.10056 A15 1.70219 0.00252 0.00000 0.00320 0.00321 1.70540 A16 2.01606 -0.00078 0.00000 0.00428 0.00426 2.02032 A17 1.71235 0.00001 0.00000 0.00308 0.00327 1.71562 A18 1.66206 0.00102 0.00000 -0.01261 -0.01278 1.64929 A19 1.93896 -0.00148 0.00000 -0.00834 -0.00827 1.93069 A20 1.87871 0.00169 0.00000 0.00318 0.00324 1.88195 A21 1.96890 -0.00151 0.00000 -0.00031 -0.00051 1.96839 A22 1.83854 -0.00054 0.00000 -0.00056 -0.00059 1.83796 A23 1.92715 0.00171 0.00000 0.00917 0.00916 1.93630 A24 1.90604 0.00023 0.00000 -0.00330 -0.00316 1.90288 A25 1.96888 -0.00150 0.00000 -0.00031 -0.00051 1.96837 A26 1.93894 -0.00149 0.00000 -0.00835 -0.00828 1.93066 A27 1.87876 0.00169 0.00000 0.00320 0.00326 1.88202 A28 1.92712 0.00171 0.00000 0.00919 0.00918 1.93630 A29 1.90607 0.00023 0.00000 -0.00332 -0.00318 1.90289 A30 1.83854 -0.00054 0.00000 -0.00058 -0.00061 1.83793 A31 2.03079 -0.00764 0.00000 -0.07380 -0.07372 1.95708 A32 1.88613 0.00076 0.00000 0.01880 0.01840 1.90453 A33 1.88610 0.00076 0.00000 0.01879 0.01840 1.90450 A34 1.89740 0.00171 0.00000 0.01536 0.01506 1.91246 A35 1.89741 0.00171 0.00000 0.01533 0.01503 1.91244 A36 1.85873 0.00363 0.00000 0.01215 0.01206 1.87079 A37 1.86977 0.00120 0.00000 -0.00280 -0.00281 1.86696 A38 1.86974 0.00120 0.00000 -0.00280 -0.00281 1.86694 A39 1.77893 0.00558 0.00000 0.01671 0.01663 1.79555 A40 1.53301 0.00225 0.00000 0.00133 0.00049 1.53350 A41 1.88225 -0.00061 0.00000 -0.00879 -0.00857 1.87368 A42 1.94736 0.00302 0.00000 0.03836 0.03849 1.98585 A43 1.90625 -0.00306 0.00000 -0.00136 -0.00144 1.90481 A44 2.29967 -0.00319 0.00000 -0.03817 -0.03825 2.26142 A45 1.77877 0.00559 0.00000 0.01678 0.01670 1.79546 A46 1.88283 -0.00062 0.00000 -0.00890 -0.00869 1.87414 A47 1.53337 0.00226 0.00000 0.00128 0.00044 1.53381 A48 1.90615 -0.00307 0.00000 -0.00137 -0.00145 1.90470 A49 1.94727 0.00302 0.00000 0.03836 0.03849 1.98576 A50 2.29939 -0.00319 0.00000 -0.03809 -0.03818 2.26121 D1 -2.95063 -0.00061 0.00000 -0.01019 -0.01014 -2.96077 D2 -0.00035 -0.00214 0.00000 -0.03816 -0.03816 -0.03851 D3 0.61873 0.00355 0.00000 -0.01823 -0.01819 0.60054 D4 -2.71417 0.00202 0.00000 -0.04620 -0.04621 -2.76039 D5 -1.13618 0.00078 0.00000 -0.00666 -0.00645 -1.14263 D6 1.81411 -0.00075 0.00000 -0.03463 -0.03447 1.77964 D7 0.78688 0.00101 0.00000 0.00864 0.00863 0.79551 D8 -1.21762 0.00147 0.00000 0.01189 0.01186 -1.20576 D9 2.96159 0.00097 0.00000 0.01405 0.01393 2.97552 D10 -2.76358 -0.00297 0.00000 0.01349 0.01353 -2.75005 D11 1.51510 -0.00251 0.00000 0.01675 0.01676 1.53186 D12 -0.58887 -0.00301 0.00000 0.01891 0.01883 -0.57004 D13 -0.98599 0.00062 0.00000 0.01075 0.01067 -0.97533 D14 -2.99049 0.00108 0.00000 0.01401 0.01389 -2.97660 D15 1.18872 0.00058 0.00000 0.01617 0.01597 1.20468 D16 1.12313 0.00034 0.00000 -0.01275 -0.01261 1.11051 D17 3.12901 -0.00079 0.00000 -0.01008 -0.01006 3.11895 D18 -0.82464 -0.00347 0.00000 -0.05299 -0.05304 -0.87767 D19 -1.00653 0.00050 0.00000 -0.00646 -0.00622 -1.01275 D20 0.99935 -0.00063 0.00000 -0.00378 -0.00367 0.99568 D21 -2.95429 -0.00331 0.00000 -0.04670 -0.04665 -3.00094 D22 -3.12259 -0.00025 0.00000 -0.01043 -0.01031 -3.13290 D23 -1.11671 -0.00138 0.00000 -0.00775 -0.00776 -1.12446 D24 1.21283 -0.00406 0.00000 -0.05067 -0.05073 1.16210 D25 -0.00030 0.00000 0.00000 0.00010 0.00010 -0.00020 D26 2.95136 -0.00154 0.00000 -0.02820 -0.02833 2.92304 D27 -2.95205 0.00155 0.00000 0.02848 0.02860 -2.92345 D28 -0.00039 0.00001 0.00000 0.00017 0.00017 -0.00022 D29 2.95066 0.00061 0.00000 0.01013 0.01008 2.96074 D30 -0.61807 -0.00355 0.00000 0.01807 0.01803 -0.60003 D31 1.13626 -0.00079 0.00000 0.00655 0.00635 1.14261 D32 0.00047 0.00213 0.00000 0.03802 0.03802 0.03850 D33 2.71493 -0.00202 0.00000 0.04597 0.04598 2.76091 D34 -1.81393 0.00074 0.00000 0.03445 0.03429 -1.77964 D35 0.58802 0.00301 0.00000 -0.01882 -0.01875 0.56927 D36 2.76266 0.00298 0.00000 -0.01338 -0.01342 2.74924 D37 -1.51601 0.00251 0.00000 -0.01666 -0.01667 -1.53268 D38 -2.96185 -0.00097 0.00000 -0.01405 -0.01393 -2.97578 D39 -0.78721 -0.00100 0.00000 -0.00861 -0.00860 -0.79581 D40 1.21731 -0.00147 0.00000 -0.01188 -0.01185 1.20545 D41 -1.18903 -0.00059 0.00000 -0.01615 -0.01595 -1.20498 D42 0.98561 -0.00062 0.00000 -0.01070 -0.01062 0.97499 D43 2.99012 -0.00108 0.00000 -0.01398 -0.01387 2.97626 D44 1.00661 -0.00050 0.00000 0.00645 0.00621 1.01282 D45 2.95440 0.00331 0.00000 0.04669 0.04663 3.00103 D46 -0.99923 0.00063 0.00000 0.00376 0.00365 -0.99559 D47 -1.12299 -0.00034 0.00000 0.01272 0.01257 -1.11042 D48 0.82480 0.00347 0.00000 0.05295 0.05300 0.87779 D49 -3.12883 0.00078 0.00000 0.01003 0.01001 -3.11882 D50 3.12274 0.00025 0.00000 0.01039 0.01027 3.13301 D51 -1.21266 0.00406 0.00000 0.05063 0.05069 -1.16196 D52 1.11690 0.00137 0.00000 0.00770 0.00771 1.12460 D53 0.00045 0.00000 0.00000 -0.00003 -0.00003 0.00042 D54 -2.18064 0.00176 0.00000 0.00410 0.00417 -2.17647 D55 2.08878 0.00133 0.00000 0.00155 0.00158 2.09037 D56 2.18160 -0.00176 0.00000 -0.00416 -0.00424 2.17736 D57 0.00051 0.00000 0.00000 -0.00004 -0.00004 0.00047 D58 -2.01325 -0.00044 0.00000 -0.00259 -0.00262 -2.01587 D59 -2.08782 -0.00132 0.00000 -0.00159 -0.00163 -2.08945 D60 2.01427 0.00044 0.00000 0.00254 0.00257 2.01685 D61 0.00052 0.00000 0.00000 -0.00001 -0.00001 0.00050 D62 2.17562 0.00393 0.00000 0.01704 0.01731 2.19293 D63 -1.88884 -0.00396 0.00000 -0.05222 -0.05244 -1.94128 D64 0.15277 0.00084 0.00000 -0.02007 -0.02007 0.13270 D65 -2.17563 -0.00393 0.00000 -0.01701 -0.01729 -2.19292 D66 1.88884 0.00396 0.00000 0.05227 0.05249 1.94132 D67 -0.15277 -0.00084 0.00000 0.02010 0.02010 -0.13267 D68 1.89209 0.00059 0.00000 0.01084 0.01092 1.90301 D69 -0.09657 -0.00019 0.00000 0.01343 0.01334 -0.08324 D70 -2.77799 0.00602 0.00000 0.02778 0.02787 -2.75012 D71 -1.89154 -0.00060 0.00000 -0.01102 -0.01110 -1.90264 D72 2.77885 -0.00602 0.00000 -0.02798 -0.02807 2.75077 D73 0.09658 0.00018 0.00000 -0.01351 -0.01341 0.08317 D74 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D75 1.91996 0.00473 0.00000 0.01448 0.01442 1.93439 D76 -1.80823 -0.00091 0.00000 0.02790 0.02757 -1.78066 D77 -1.92003 -0.00473 0.00000 -0.01441 -0.01435 -1.93438 D78 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00004 D79 2.55498 -0.00564 0.00000 0.01347 0.01319 2.56817 D80 1.80718 0.00091 0.00000 -0.02766 -0.02733 1.77985 D81 -2.55599 0.00564 0.00000 -0.01321 -0.01293 -2.56891 D82 -0.00100 0.00000 0.00000 0.00022 0.00022 -0.00078 Item Value Threshold Converged? Maximum Force 0.015481 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.190975 0.001800 NO RMS Displacement 0.039257 0.001200 NO Predicted change in Energy=-4.004694D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.032027 -1.362079 0.324500 2 1 0 0.880311 -2.436993 0.240269 3 6 0 0.656734 -0.704898 1.485523 4 6 0 0.656855 0.704371 1.485799 5 6 0 1.032464 1.362049 0.325189 6 1 0 0.880893 2.437017 0.241433 7 6 0 2.098406 -0.776161 -0.574897 8 1 0 2.001389 -1.169343 -1.597970 9 1 0 3.076708 -1.135495 -0.216672 10 6 0 2.098440 0.776278 -0.574756 11 1 0 2.000955 1.169643 -1.597718 12 1 0 3.076934 1.135518 -0.216958 13 1 0 0.180007 -1.248828 2.297006 14 1 0 0.180030 1.248024 2.297418 15 6 0 -2.441697 -0.000011 0.278650 16 1 0 -3.493570 -0.000083 -0.037561 17 1 0 -2.338464 0.000016 1.370609 18 8 0 -1.789248 -1.150902 -0.264288 19 8 0 -1.789437 1.151010 -0.264299 20 6 0 -0.672557 0.693791 -0.964179 21 1 0 -0.319961 1.380488 -1.716534 22 6 0 -0.672375 -0.693514 -0.964176 23 1 0 -0.320123 -1.379959 -1.716941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088831 0.000000 3 C 1.385896 2.144947 0.000000 4 C 2.399914 3.386658 1.409270 0.000000 5 C 2.724128 3.803036 2.399962 1.385871 0.000000 6 H 3.803008 4.874010 3.386686 2.144925 1.088828 7 C 1.513069 2.215088 2.515716 2.918307 2.553101 8 H 2.161643 2.498575 3.395842 3.850742 3.323447 9 H 2.127187 2.593617 2.989842 3.484136 3.272655 10 C 2.553129 3.531744 2.918416 2.515796 1.513055 11 H 3.323155 4.200222 3.850612 3.395757 2.161612 12 H 3.273042 4.218654 3.484673 2.990326 2.127227 13 H 2.151638 2.476354 1.087029 2.168047 3.381039 14 H 3.380967 4.278038 2.168023 1.087035 2.151588 15 C 3.731500 4.120205 3.399070 3.399174 3.731911 16 H 4.739953 5.014634 4.476782 4.476931 4.740462 17 H 3.782838 4.192517 3.079175 3.079176 3.783014 18 O 2.889786 3.005853 3.040327 3.533874 3.824195 19 O 3.823998 4.500657 3.534123 3.040834 2.890529 20 C 2.965283 3.696472 3.118395 2.787443 2.239673 21 H 3.676325 4.454536 3.944102 3.415588 2.449087 22 C 2.238896 2.627021 2.787057 3.118223 2.965514 23 H 2.448696 2.527653 3.415513 3.944168 3.676736 6 7 8 9 10 6 H 0.000000 7 C 3.531748 0.000000 8 H 4.200565 1.100311 0.000000 9 H 4.218330 1.102053 1.750840 0.000000 10 C 2.215094 1.552439 2.200415 2.177179 0.000000 11 H 2.498650 2.200412 2.338986 2.894511 1.100314 12 H 2.593572 2.177189 2.894197 2.271013 1.102054 13 H 4.278093 3.485899 4.300534 3.836964 4.003556 14 H 2.476285 4.003459 4.933058 4.515811 3.486004 15 C 4.120691 4.684387 4.962867 5.655745 4.684418 16 H 5.015299 5.671087 5.830662 6.670067 5.671146 17 H 4.192646 4.906451 5.386482 5.756122 4.906440 18 O 4.500952 3.918005 4.018455 4.866213 4.350234 19 O 3.006699 4.350377 4.640375 5.376778 3.918214 20 C 2.627840 3.160781 3.320082 4.238165 2.799443 21 H 2.528228 3.435545 3.450270 4.485211 2.741787 22 C 3.696804 2.799214 2.788750 3.848342 3.160594 23 H 4.454994 2.741919 2.334081 3.721428 3.435606 11 12 13 14 15 11 H 0.000000 12 H 1.750826 0.000000 13 H 4.932923 4.516337 0.000000 14 H 4.300465 3.837551 2.496852 0.000000 15 C 4.962459 5.656000 3.536473 3.536448 0.000000 16 H 5.830280 6.670330 4.528216 4.528271 1.098375 17 H 5.386052 5.756411 2.959818 2.959614 1.096828 18 O 4.639893 5.376772 3.232304 4.024331 1.430043 19 O 4.018137 4.866626 4.024701 3.232740 1.430065 20 C 2.788454 3.848654 3.890497 3.416444 2.270647 21 H 2.333501 3.721241 4.824083 4.047141 3.223088 22 C 3.319552 4.238043 3.416173 3.890264 2.270696 23 H 3.449940 4.485261 4.047110 4.824056 3.222997 16 17 18 19 20 16 H 0.000000 17 H 1.821322 0.000000 18 O 2.068938 2.073437 0.000000 19 O 2.068936 2.073438 2.301912 0.000000 20 C 3.049295 2.950900 2.267100 1.395099 0.000000 21 H 3.846650 3.938339 3.267378 2.078703 1.077921 22 C 3.049361 2.950942 1.395153 2.267140 1.387305 23 H 3.846445 3.938400 2.078700 3.267239 2.234121 21 22 23 21 H 0.000000 22 C 2.234216 0.000000 23 H 2.760446 1.077934 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.042051 -1.362066 0.294190 2 1 0 0.887974 -2.436983 0.214406 3 6 0 0.700254 -0.704822 1.465476 4 6 0 0.700389 0.704448 1.465674 5 6 0 1.042518 1.362062 0.294722 6 1 0 0.888609 2.437027 0.215295 7 6 0 2.082165 -0.776201 -0.635489 8 1 0 1.955808 -1.169437 -1.655334 9 1 0 3.070349 -1.135522 -0.305486 10 6 0 2.082210 0.776237 -0.635432 11 1 0 1.955392 1.169549 -1.655194 12 1 0 3.070576 1.135491 -0.305898 13 1 0 0.247025 -1.248706 2.290343 14 1 0 0.247069 1.248146 2.290621 15 6 0 -2.431552 0.000020 0.348037 16 1 0 -3.492072 -0.000063 0.062161 17 1 0 -2.297006 0.000103 1.436581 18 8 0 -1.794968 -1.150904 -0.213352 19 8 0 -1.795148 1.151009 -0.213480 20 6 0 -0.698827 0.693746 -0.945118 21 1 0 -0.367979 1.380401 -1.707325 22 6 0 -0.698652 -0.693559 -0.945047 23 1 0 -0.368164 -1.380045 -1.707580 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376141 1.0404432 0.9659790 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 653.9154053489 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoTSblyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000023 -0.013849 0.000003 Ang= 1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489122092 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004608121 0.000733421 -0.006805774 2 1 0.000907117 -0.000172039 0.001928834 3 6 0.002929954 0.004698993 0.004936207 4 6 0.002926617 -0.004702351 0.004929339 5 6 -0.004619933 -0.000726193 -0.006805420 6 1 0.000902867 0.000171344 0.001924034 7 6 0.004725607 -0.002882619 0.000218547 8 1 -0.000434478 -0.000034677 0.001382530 9 1 -0.001479735 0.000606900 -0.001112648 10 6 0.004720515 0.002879301 0.000218849 11 1 -0.000430833 0.000036762 0.001383999 12 1 -0.001479248 -0.000607895 -0.001110892 13 1 -0.000915577 -0.000055438 -0.000295717 14 1 -0.000902285 0.000057854 -0.000290940 15 6 0.005961866 -0.000001905 -0.006584878 16 1 -0.000466349 0.000000306 0.002490594 17 1 -0.002965016 0.000000840 -0.000671065 18 8 -0.001797858 0.004432366 -0.000191443 19 8 -0.001783709 -0.004430595 -0.000186280 20 6 -0.000433066 0.006633449 0.006962846 21 1 -0.000162899 -0.002434610 -0.004637103 22 6 -0.000438535 -0.006640232 0.006950825 23 1 -0.000156903 0.002437019 -0.004634443 ------------------------------------------------------------------- Cartesian Forces: Max 0.006962846 RMS 0.003209658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003890290 RMS 0.001174691 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 --- 0.05193 0.05489 0.07203 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 0.19101 Eigenvalues --- 0.23559 0.25517 0.25893 0.26144 0.28658 Eigenvalues --- 0.29814 0.29992 0.30415 0.31514 0.31910 Eigenvalues --- 0.32140 0.32741 0.33971 0.35271 0.35274 Eigenvalues --- 0.35973 0.36065 0.37514 0.38794 0.39129 Eigenvalues --- 0.41543 0.41746 0.43866 Eigenvectors required to have negative eigenvalues: R4 R11 D79 D81 D70 1 -0.55916 -0.55891 -0.17960 0.17956 0.14578 D72 R24 D3 D30 D4 1 -0.14568 0.12719 0.11964 -0.11960 0.11607 RFO step: Lambda0=5.911152694D-04 Lambda=-2.36910915D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03504833 RMS(Int)= 0.00048816 Iteration 2 RMS(Cart)= 0.00053741 RMS(Int)= 0.00009793 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05759 -0.00011 0.00000 -0.00005 -0.00005 2.05755 R2 2.61896 0.00389 0.00000 -0.00453 -0.00458 2.61439 R3 2.85929 0.00122 0.00000 0.00296 0.00295 2.86224 R4 4.23090 0.00085 0.00000 0.11116 0.11119 4.34209 R5 2.66313 -0.00349 0.00000 0.00359 0.00349 2.66662 R6 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R7 2.61892 0.00389 0.00000 -0.00447 -0.00452 2.61440 R8 2.05420 0.00021 0.00000 0.00080 0.00080 2.05500 R9 2.05759 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R10 2.85926 0.00122 0.00000 0.00298 0.00298 2.86224 R11 4.23237 0.00084 0.00000 0.11008 0.11011 4.34248 R12 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R13 2.08258 -0.00187 0.00000 -0.00628 -0.00628 2.07630 R14 2.93368 0.00109 0.00000 0.01024 0.01022 2.94390 R15 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R16 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R17 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07828 R18 2.07271 -0.00095 0.00000 0.00072 0.00072 2.07343 R19 2.70239 -0.00359 0.00000 -0.01187 -0.01183 2.69056 R20 2.70243 -0.00359 0.00000 -0.01191 -0.01187 2.69056 R21 2.63646 -0.00146 0.00000 -0.01143 -0.01145 2.62501 R22 2.63636 -0.00146 0.00000 -0.01133 -0.01135 2.62501 R23 2.03698 0.00163 0.00000 0.00461 0.00461 2.04158 R24 2.62163 0.00190 0.00000 -0.00997 -0.00990 2.61172 R25 2.03700 0.00163 0.00000 0.00458 0.00458 2.04158 A1 2.08887 -0.00032 0.00000 -0.00968 -0.00978 2.07909 A2 2.02029 -0.00020 0.00000 0.00408 0.00412 2.02441 A3 1.71550 0.00007 0.00000 0.01323 0.01331 1.72881 A4 2.10040 -0.00010 0.00000 0.00316 0.00322 2.10363 A5 1.70565 0.00112 0.00000 0.00230 0.00233 1.70798 A6 1.64963 0.00032 0.00000 -0.00920 -0.00928 1.64035 A7 2.06500 -0.00011 0.00000 0.00321 0.00315 2.06815 A8 2.10235 -0.00008 0.00000 -0.00574 -0.00591 2.09644 A9 2.09471 0.00005 0.00000 -0.00335 -0.00353 2.09118 A10 2.06510 -0.00011 0.00000 0.00313 0.00308 2.06818 A11 2.09466 0.00005 0.00000 -0.00330 -0.00349 2.09117 A12 2.10229 -0.00008 0.00000 -0.00571 -0.00587 2.09642 A13 2.08887 -0.00032 0.00000 -0.00970 -0.00980 2.07907 A14 2.10056 -0.00011 0.00000 0.00306 0.00312 2.10368 A15 1.70540 0.00112 0.00000 0.00249 0.00252 1.70792 A16 2.02032 -0.00020 0.00000 0.00405 0.00408 2.02440 A17 1.71562 0.00006 0.00000 0.01322 0.01331 1.72893 A18 1.64929 0.00032 0.00000 -0.00899 -0.00907 1.64021 A19 1.93069 -0.00058 0.00000 -0.00580 -0.00577 1.92492 A20 1.88195 0.00060 0.00000 0.00302 0.00304 1.88499 A21 1.96839 -0.00044 0.00000 0.00027 0.00018 1.96857 A22 1.83796 -0.00014 0.00000 0.00029 0.00028 1.83824 A23 1.93630 0.00054 0.00000 0.00176 0.00177 1.93807 A24 1.90288 0.00005 0.00000 0.00062 0.00066 1.90353 A25 1.96837 -0.00044 0.00000 0.00027 0.00018 1.96855 A26 1.93066 -0.00058 0.00000 -0.00580 -0.00577 1.92489 A27 1.88202 0.00060 0.00000 0.00300 0.00302 1.88505 A28 1.93630 0.00054 0.00000 0.00178 0.00178 1.93808 A29 1.90289 0.00004 0.00000 0.00062 0.00065 1.90354 A30 1.83793 -0.00014 0.00000 0.00030 0.00029 1.83822 A31 1.95708 -0.00267 0.00000 -0.03497 -0.03496 1.92212 A32 1.90453 0.00032 0.00000 0.00995 0.00990 1.91443 A33 1.90450 0.00032 0.00000 0.00997 0.00992 1.91442 A34 1.91246 0.00062 0.00000 0.00441 0.00445 1.91692 A35 1.91244 0.00062 0.00000 0.00444 0.00448 1.91692 A36 1.87079 0.00096 0.00000 0.00814 0.00775 1.87854 A37 1.86696 0.00056 0.00000 -0.00232 -0.00278 1.86419 A38 1.86694 0.00056 0.00000 -0.00230 -0.00275 1.86419 A39 1.79555 0.00236 0.00000 0.01205 0.01205 1.80760 A40 1.53350 0.00094 0.00000 0.01041 0.01006 1.54356 A41 1.87368 -0.00033 0.00000 -0.00504 -0.00496 1.86871 A42 1.98585 0.00117 0.00000 0.02798 0.02791 2.01376 A43 1.90481 -0.00104 0.00000 0.00223 0.00210 1.90691 A44 2.26142 -0.00151 0.00000 -0.03801 -0.03797 2.22345 A45 1.79546 0.00236 0.00000 0.01206 0.01206 1.80752 A46 1.87414 -0.00034 0.00000 -0.00539 -0.00532 1.86882 A47 1.53381 0.00095 0.00000 0.01010 0.00973 1.54354 A48 1.90470 -0.00104 0.00000 0.00233 0.00220 1.90690 A49 1.98576 0.00117 0.00000 0.02805 0.02800 2.01375 A50 2.26121 -0.00151 0.00000 -0.03780 -0.03776 2.22345 D1 -2.96077 -0.00040 0.00000 -0.01785 -0.01778 -2.97855 D2 -0.03851 -0.00112 0.00000 -0.04833 -0.04828 -0.08679 D3 0.60054 0.00134 0.00000 -0.01219 -0.01218 0.58836 D4 -2.76039 0.00062 0.00000 -0.04267 -0.04268 -2.80306 D5 -1.14263 0.00029 0.00000 -0.00349 -0.00340 -1.14603 D6 1.77964 -0.00043 0.00000 -0.03397 -0.03390 1.74573 D7 0.79551 0.00059 0.00000 0.02302 0.02304 0.81855 D8 -1.20576 0.00072 0.00000 0.02404 0.02404 -1.18172 D9 2.97552 0.00053 0.00000 0.02106 0.02105 2.99657 D10 -2.75005 -0.00111 0.00000 0.01439 0.01439 -2.73565 D11 1.53186 -0.00098 0.00000 0.01541 0.01540 1.54727 D12 -0.57004 -0.00117 0.00000 0.01243 0.01240 -0.55763 D13 -0.97533 0.00039 0.00000 0.01209 0.01206 -0.96326 D14 -2.97660 0.00051 0.00000 0.01311 0.01307 -2.96353 D15 1.20468 0.00033 0.00000 0.01013 0.01008 1.21476 D16 1.11051 -0.00007 0.00000 -0.01489 -0.01473 1.09578 D17 3.11895 -0.00031 0.00000 -0.00897 -0.00895 3.10999 D18 -0.87767 -0.00164 0.00000 -0.04681 -0.04682 -0.92450 D19 -1.01275 -0.00004 0.00000 -0.00870 -0.00852 -1.02128 D20 0.99568 -0.00027 0.00000 -0.00278 -0.00274 0.99294 D21 -3.00094 -0.00161 0.00000 -0.04062 -0.04061 -3.04155 D22 -3.13290 -0.00019 0.00000 -0.01043 -0.01031 3.13998 D23 -1.12446 -0.00043 0.00000 -0.00452 -0.00453 -1.12899 D24 1.16210 -0.00176 0.00000 -0.04235 -0.04240 1.11970 D25 -0.00020 0.00000 0.00000 0.00021 0.00021 0.00001 D26 2.92304 -0.00073 0.00000 -0.03042 -0.03048 2.89255 D27 -2.92345 0.00074 0.00000 0.03087 0.03093 -2.89252 D28 -0.00022 0.00000 0.00000 0.00023 0.00023 0.00001 D29 2.96074 0.00040 0.00000 0.01789 0.01782 2.97856 D30 -0.60003 -0.00134 0.00000 0.01178 0.01177 -0.58826 D31 1.14261 -0.00029 0.00000 0.00342 0.00333 1.14594 D32 0.03850 0.00111 0.00000 0.04834 0.04829 0.08679 D33 2.76091 -0.00062 0.00000 0.04224 0.04225 2.80316 D34 -1.77964 0.00043 0.00000 0.03387 0.03381 -1.74583 D35 0.56927 0.00117 0.00000 -0.01204 -0.01202 0.55725 D36 2.74924 0.00111 0.00000 -0.01400 -0.01400 2.73524 D37 -1.53268 0.00098 0.00000 -0.01501 -0.01500 -1.54768 D38 -2.97578 -0.00053 0.00000 -0.02109 -0.02108 -2.99686 D39 -0.79581 -0.00059 0.00000 -0.02304 -0.02305 -0.81887 D40 1.20545 -0.00072 0.00000 -0.02405 -0.02406 1.18139 D41 -1.20498 -0.00033 0.00000 -0.01007 -0.01002 -1.21499 D42 0.97499 -0.00039 0.00000 -0.01202 -0.01199 0.96300 D43 2.97626 -0.00051 0.00000 -0.01303 -0.01300 2.96326 D44 1.01282 0.00004 0.00000 0.00860 0.00843 1.02125 D45 3.00103 0.00161 0.00000 0.04052 0.04051 3.04155 D46 -0.99559 0.00027 0.00000 0.00266 0.00263 -0.99296 D47 -1.11042 0.00007 0.00000 0.01477 0.01461 -1.09580 D48 0.87779 0.00164 0.00000 0.04669 0.04670 0.92449 D49 -3.11882 0.00030 0.00000 0.00883 0.00881 -3.11001 D50 3.13301 0.00020 0.00000 0.01032 0.01019 -3.13999 D51 -1.16196 0.00176 0.00000 0.04223 0.04227 -1.11969 D52 1.12460 0.00043 0.00000 0.00438 0.00439 1.12899 D53 0.00042 0.00000 0.00000 -0.00018 -0.00018 0.00024 D54 -2.17647 0.00067 0.00000 0.00591 0.00594 -2.17054 D55 2.09037 0.00050 0.00000 0.00419 0.00419 2.09456 D56 2.17736 -0.00068 0.00000 -0.00628 -0.00630 2.17106 D57 0.00047 0.00000 0.00000 -0.00019 -0.00019 0.00029 D58 -2.01587 -0.00017 0.00000 -0.00191 -0.00193 -2.01780 D59 -2.08945 -0.00050 0.00000 -0.00457 -0.00457 -2.09402 D60 2.01685 0.00017 0.00000 0.00153 0.00154 2.01839 D61 0.00050 0.00000 0.00000 -0.00020 -0.00020 0.00030 D62 2.19293 0.00124 0.00000 -0.02878 -0.02874 2.16419 D63 -1.94128 -0.00147 0.00000 -0.06289 -0.06288 -2.00416 D64 0.13270 0.00015 0.00000 -0.05048 -0.05047 0.08222 D65 -2.19292 -0.00124 0.00000 0.02876 0.02872 -2.16420 D66 1.94132 0.00148 0.00000 0.06285 0.06283 2.00415 D67 -0.13267 -0.00015 0.00000 0.05045 0.05044 -0.08223 D68 1.90301 0.00032 0.00000 0.03258 0.03256 1.93556 D69 -0.08324 -0.00001 0.00000 0.03196 0.03186 -0.05138 D70 -2.75012 0.00275 0.00000 0.05656 0.05681 -2.69331 D71 -1.90264 -0.00033 0.00000 -0.03286 -0.03284 -1.93547 D72 2.75077 -0.00276 0.00000 -0.05716 -0.05743 2.69334 D73 0.08317 0.00001 0.00000 -0.03189 -0.03178 0.05139 D74 -0.00004 0.00000 0.00000 0.00006 0.00006 0.00003 D75 1.93439 0.00208 0.00000 0.01246 0.01242 1.94681 D76 -1.78066 -0.00026 0.00000 0.00970 0.00965 -1.77102 D77 -1.93438 -0.00208 0.00000 -0.01245 -0.01241 -1.94679 D78 0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D79 2.56817 -0.00234 0.00000 -0.00281 -0.00283 2.56535 D80 1.77985 0.00026 0.00000 -0.00888 -0.00883 1.77101 D81 -2.56891 0.00234 0.00000 0.00352 0.00353 -2.56539 D82 -0.00078 0.00000 0.00000 0.00076 0.00075 -0.00003 Item Value Threshold Converged? Maximum Force 0.003890 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.217535 0.001800 NO RMS Displacement 0.035023 0.001200 NO Predicted change in Energy=-9.739974D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.065511 -1.365689 0.347932 2 1 0 0.923236 -2.443321 0.284953 3 6 0 0.705965 -0.705810 1.509520 4 6 0 0.706086 0.705305 1.509771 5 6 0 1.065726 1.365572 0.348426 6 1 0 0.923624 2.443253 0.285878 7 6 0 2.110377 -0.778889 -0.578364 8 1 0 1.982258 -1.173165 -1.595400 9 1 0 3.095473 -1.137798 -0.249771 10 6 0 2.110379 0.778958 -0.578228 11 1 0 1.981968 1.173417 -1.595158 12 1 0 3.095571 1.137817 -0.249870 13 1 0 0.213315 -1.246606 2.314131 14 1 0 0.213539 1.245893 2.314585 15 6 0 -2.486517 -0.000003 0.242175 16 1 0 -3.530015 0.000035 -0.105136 17 1 0 -2.453579 -0.000151 1.338890 18 8 0 -1.813382 -1.149102 -0.261435 19 8 0 -1.813415 1.149253 -0.261122 20 6 0 -0.701510 0.691218 -0.956432 21 1 0 -0.339204 1.347427 -1.734443 22 6 0 -0.701493 -0.690846 -0.956626 23 1 0 -0.339193 -1.346829 -1.734830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088807 0.000000 3 C 1.383474 2.136754 0.000000 4 C 2.401681 3.385437 1.411114 0.000000 5 C 2.731261 3.812087 2.401706 1.383480 0.000000 6 H 3.812089 4.886575 3.385451 2.136751 1.088808 7 C 1.514630 2.219224 2.517335 2.921502 2.559091 8 H 2.157320 2.504107 3.389377 3.846993 3.326210 9 H 2.128363 2.590161 2.998578 3.493163 3.277892 10 C 2.559108 3.540830 2.921577 2.517381 1.514630 11 H 3.326042 4.211476 3.846909 3.389335 2.157300 12 H 3.278117 4.222514 3.493513 2.998840 2.128403 13 H 2.146242 2.460422 1.087457 2.167896 3.378472 14 H 3.378452 4.270056 2.167892 1.087457 2.146236 15 C 3.806991 4.195003 3.506603 3.506703 3.807166 16 H 4.815530 5.094468 4.587903 4.588015 4.815729 17 H 3.902651 4.299156 3.241879 3.241967 3.902785 18 O 2.950637 3.076138 3.111253 3.594957 3.871018 19 O 3.870929 4.549071 3.594956 3.111437 2.950898 20 C 3.009085 3.742482 3.164426 2.839663 2.297941 21 H 3.697365 4.476772 3.978876 3.468411 2.512469 22 C 2.297735 2.693034 2.839549 3.164432 3.009167 23 H 2.512259 2.622127 3.468295 3.978856 3.697414 6 7 8 9 10 6 H 0.000000 7 C 3.540833 0.000000 8 H 4.211697 1.098285 0.000000 9 H 4.222295 1.098728 1.746773 0.000000 10 C 2.219221 1.557847 2.204958 2.179965 0.000000 11 H 2.504171 2.204962 2.346582 2.896838 1.098287 12 H 2.590085 2.179972 2.896645 2.275615 1.098727 13 H 4.270060 3.490577 4.291734 3.859050 4.008429 14 H 2.460396 4.008353 4.926275 4.534694 3.490616 15 C 4.195292 4.734066 4.972216 5.717971 4.734057 16 H 5.094812 5.713553 5.829445 6.724037 5.713544 17 H 4.299368 5.011186 5.446344 5.883032 5.011194 18 O 4.549261 3.953908 4.023298 4.908882 4.383341 19 O 3.076529 4.383436 4.645541 5.415525 3.953964 20 C 2.693330 3.195443 3.329687 4.273377 2.838566 21 H 2.622454 3.443571 3.429563 4.491948 2.767751 22 C 3.742647 2.838564 2.800568 3.887977 3.195330 23 H 4.476906 2.767736 2.332109 3.747803 3.443414 11 12 13 14 15 11 H 0.000000 12 H 1.746762 0.000000 13 H 4.926174 4.535082 0.000000 14 H 4.291700 3.859303 2.492499 0.000000 15 C 4.971928 5.718080 3.624377 3.624561 0.000000 16 H 5.829147 6.724127 4.628119 4.628327 1.099779 17 H 5.446098 5.883213 3.101140 3.101310 1.097209 18 O 4.645169 5.415529 3.278803 4.059592 1.423784 19 O 4.023080 4.909012 4.059520 3.279047 1.423785 20 C 2.800276 3.887995 3.910070 3.441589 2.258472 21 H 2.331849 3.747742 4.839962 4.087843 3.214582 22 C 3.329289 4.273314 3.441452 3.910124 2.258472 23 H 3.429130 4.491789 4.087713 4.839988 3.214574 16 17 18 19 20 16 H 0.000000 17 H 1.801091 0.000000 18 O 2.071659 2.071468 0.000000 19 O 2.071654 2.071468 2.298355 0.000000 20 C 3.033625 2.969216 2.259659 1.389095 0.000000 21 H 3.827712 3.966349 3.252016 2.093620 1.080359 22 C 3.033626 2.969219 1.389095 2.259659 1.382064 23 H 3.827700 3.966349 2.093615 3.252010 2.211517 21 22 23 21 H 0.000000 22 C 2.211517 0.000000 23 H 2.694255 1.080359 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.079659 -1.365634 0.295479 2 1 0 0.934757 -2.443276 0.238991 3 6 0 0.771840 -0.705612 1.471753 4 6 0 0.771947 0.705502 1.471822 5 6 0 1.079847 1.365628 0.295621 6 1 0 0.935099 2.443299 0.239286 7 6 0 2.082514 -0.778937 -0.676207 8 1 0 1.909535 -1.173343 -1.686530 9 1 0 3.081188 -1.137793 -0.391470 10 6 0 2.082494 0.778910 -0.676267 11 1 0 1.909215 1.173239 -1.686570 12 1 0 3.081241 1.137822 -0.391858 13 1 0 0.315278 -1.246313 2.297438 14 1 0 0.315477 1.246185 2.297570 15 6 0 -2.473594 -0.000005 0.346792 16 1 0 -3.531435 -0.000023 0.045983 17 1 0 -2.392171 -0.000014 1.440976 18 8 0 -1.823377 -1.149159 -0.185960 19 8 0 -1.823437 1.149196 -0.185934 20 6 0 -0.743372 0.691087 -0.929695 21 1 0 -0.415850 1.347203 -1.723054 22 6 0 -0.743339 -0.690977 -0.929716 23 1 0 -0.415808 -1.347053 -1.723104 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9281937 1.0116609 0.9431998 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 650.1569650136 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoTSblyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000030 -0.008536 -0.000007 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490149181 A.U. after 13 cycles NFock= 13 Conv=0.41D-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 -0.000535308 0.000002264 -0.000937645 2 1 0.000221283 -0.000046724 0.000262048 3 6 0.000392465 0.000460653 0.000597452 4 6 0.000394017 -0.000456706 0.000589643 5 6 -0.000536621 -0.000005063 -0.000931036 6 1 0.000218677 0.000045809 0.000259496 7 6 0.000504249 -0.000109890 0.000202806 8 1 -0.000091402 0.000019447 0.000022795 9 1 0.000050184 -0.000021915 -0.000076239 10 6 0.000499152 0.000109086 0.000202327 11 1 -0.000089775 -0.000019415 0.000022602 12 1 0.000049980 0.000021650 -0.000073910 13 1 0.000030825 0.000000828 0.000052600 14 1 0.000031698 -0.000000289 0.000053153 15 6 -0.000492357 -0.000000477 0.000082402 16 1 -0.000063438 -0.000000332 -0.000240833 17 1 -0.000191549 0.000000150 -0.000208511 18 8 -0.000627580 0.000157428 0.000094240 19 8 -0.000619640 -0.000157205 0.000094993 20 6 0.000663925 0.001224557 0.000489068 21 1 -0.000238729 -0.000253749 -0.000522173 22 6 0.000670323 -0.001225886 0.000490403 23 1 -0.000240379 0.000255778 -0.000525683 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225886 RMS 0.000400129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000850698 RMS 0.000235517 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 0.02840 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05189 Eigenvalues --- 0.05192 0.05463 0.07199 0.07240 0.07504 Eigenvalues --- 0.07568 0.07930 0.08524 0.09196 0.09510 Eigenvalues --- 0.09513 0.10062 0.10656 0.10971 0.11803 Eigenvalues --- 0.11867 0.12690 0.14570 0.18643 0.19023 Eigenvalues --- 0.23548 0.25512 0.25892 0.26125 0.28657 Eigenvalues --- 0.29807 0.29979 0.30415 0.31514 0.31908 Eigenvalues --- 0.32088 0.32739 0.33969 0.35270 0.35274 Eigenvalues --- 0.35973 0.36063 0.37505 0.38794 0.39115 Eigenvalues --- 0.41538 0.41740 0.43851 Eigenvectors required to have negative eigenvalues: R4 R11 D81 D79 D72 1 0.56211 0.56207 -0.17465 0.17455 0.15437 D70 R24 D30 D3 D35 1 -0.15429 -0.12449 0.11765 -0.11762 -0.11195 RFO step: Lambda0=7.337379497D-06 Lambda=-1.89233112D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02395360 RMS(Int)= 0.00047466 Iteration 2 RMS(Cart)= 0.00056894 RMS(Int)= 0.00011877 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R2 2.61439 0.00051 0.00000 -0.00034 -0.00036 2.61402 R3 2.86224 0.00019 0.00000 0.00064 0.00067 2.86291 R4 4.34209 0.00051 0.00000 0.02116 0.02115 4.36324 R5 2.66662 -0.00030 0.00000 0.00076 0.00071 2.66733 R6 2.05500 0.00002 0.00000 0.00001 0.00001 2.05500 R7 2.61440 0.00050 0.00000 -0.00039 -0.00041 2.61399 R8 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R9 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R10 2.86224 0.00019 0.00000 0.00063 0.00065 2.86289 R11 4.34248 0.00050 0.00000 0.02149 0.02148 4.36396 R12 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R13 2.07630 0.00003 0.00000 0.00012 0.00012 2.07642 R14 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R15 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R16 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R17 2.07828 0.00014 0.00000 0.00205 0.00205 2.08034 R18 2.07343 -0.00021 0.00000 -0.00029 -0.00029 2.07314 R19 2.69056 0.00007 0.00000 -0.00004 -0.00006 2.69050 R20 2.69056 0.00008 0.00000 0.00000 -0.00002 2.69055 R21 2.62501 0.00072 0.00000 0.00078 0.00079 2.62580 R22 2.62501 0.00072 0.00000 0.00071 0.00072 2.62573 R23 2.04158 0.00014 0.00000 0.00087 0.00087 2.04246 R24 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R25 2.04158 0.00014 0.00000 0.00089 0.00089 2.04247 A1 2.07909 -0.00001 0.00000 -0.00178 -0.00181 2.07728 A2 2.02441 0.00000 0.00000 -0.00025 -0.00021 2.02419 A3 1.72881 -0.00001 0.00000 0.00571 0.00572 1.73453 A4 2.10363 -0.00013 0.00000 0.00023 0.00022 2.10385 A5 1.70798 0.00034 0.00000 -0.00021 -0.00018 1.70780 A6 1.64035 -0.00002 0.00000 -0.00100 -0.00104 1.63931 A7 2.06815 0.00000 0.00000 0.00065 0.00066 2.06881 A8 2.09644 0.00003 0.00000 0.00035 0.00034 2.09678 A9 2.09118 -0.00003 0.00000 -0.00046 -0.00048 2.09070 A10 2.06818 0.00000 0.00000 0.00066 0.00068 2.06885 A11 2.09117 -0.00003 0.00000 -0.00046 -0.00048 2.09069 A12 2.09642 0.00003 0.00000 0.00035 0.00034 2.09676 A13 2.07907 -0.00001 0.00000 -0.00174 -0.00177 2.07730 A14 2.10368 -0.00012 0.00000 0.00024 0.00023 2.10391 A15 1.70792 0.00034 0.00000 -0.00030 -0.00027 1.70764 A16 2.02440 0.00000 0.00000 -0.00023 -0.00019 2.02421 A17 1.72893 -0.00001 0.00000 0.00565 0.00566 1.73458 A18 1.64021 -0.00002 0.00000 -0.00100 -0.00105 1.63917 A19 1.92492 -0.00007 0.00000 -0.00137 -0.00137 1.92355 A20 1.88499 0.00007 0.00000 0.00084 0.00084 1.88583 A21 1.96857 0.00000 0.00000 0.00042 0.00040 1.96897 A22 1.83824 0.00000 0.00000 -0.00003 -0.00003 1.83820 A23 1.93807 0.00002 0.00000 -0.00106 -0.00105 1.93702 A24 1.90353 -0.00002 0.00000 0.00128 0.00128 1.90481 A25 1.96855 0.00000 0.00000 0.00044 0.00043 1.96898 A26 1.92489 -0.00007 0.00000 -0.00135 -0.00134 1.92355 A27 1.88505 0.00006 0.00000 0.00080 0.00080 1.88585 A28 1.93808 0.00002 0.00000 -0.00106 -0.00105 1.93703 A29 1.90354 -0.00002 0.00000 0.00126 0.00126 1.90480 A30 1.83822 0.00000 0.00000 -0.00003 -0.00003 1.83819 A31 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A32 1.91443 -0.00002 0.00000 0.00093 0.00108 1.91551 A33 1.91442 -0.00002 0.00000 0.00093 0.00109 1.91551 A34 1.91692 0.00009 0.00000 -0.00178 -0.00162 1.91530 A35 1.91692 0.00009 0.00000 -0.00182 -0.00165 1.91526 A36 1.87854 -0.00015 0.00000 0.00154 0.00090 1.87945 A37 1.86419 0.00037 0.00000 0.00224 0.00143 1.86562 A38 1.86419 0.00037 0.00000 0.00224 0.00142 1.86561 A39 1.80760 0.00078 0.00000 0.00150 0.00162 1.80922 A40 1.54356 -0.00001 0.00000 0.00351 0.00348 1.54704 A41 1.86871 -0.00012 0.00000 -0.00119 -0.00118 1.86753 A42 2.01376 0.00004 0.00000 0.00360 0.00371 2.01747 A43 1.90691 -0.00029 0.00000 0.00032 0.00011 1.90701 A44 2.22345 -0.00006 0.00000 -0.00594 -0.00588 2.21757 A45 1.80752 0.00079 0.00000 0.00156 0.00168 1.80921 A46 1.86882 -0.00012 0.00000 -0.00112 -0.00111 1.86771 A47 1.54354 0.00000 0.00000 0.00373 0.00369 1.54723 A48 1.90690 -0.00029 0.00000 0.00027 0.00006 1.90696 A49 2.01375 0.00004 0.00000 0.00356 0.00366 2.01742 A50 2.22345 -0.00006 0.00000 -0.00605 -0.00599 2.21746 D1 -2.97855 -0.00011 0.00000 -0.00739 -0.00737 -2.98592 D2 -0.08679 -0.00014 0.00000 -0.00508 -0.00507 -0.09186 D3 0.58836 0.00023 0.00000 -0.00256 -0.00256 0.58580 D4 -2.80306 0.00020 0.00000 -0.00024 -0.00025 -2.80332 D5 -1.14603 0.00008 0.00000 -0.00129 -0.00126 -1.14729 D6 1.74573 0.00005 0.00000 0.00102 0.00104 1.74678 D7 0.81855 0.00014 0.00000 0.00974 0.00974 0.82829 D8 -1.18172 0.00014 0.00000 0.01003 0.01003 -1.17169 D9 2.99657 0.00011 0.00000 0.00759 0.00760 3.00417 D10 -2.73565 -0.00020 0.00000 0.00468 0.00468 -2.73097 D11 1.54727 -0.00020 0.00000 0.00498 0.00498 1.55224 D12 -0.55763 -0.00022 0.00000 0.00254 0.00255 -0.55509 D13 -0.96326 0.00016 0.00000 0.00386 0.00387 -0.95939 D14 -2.96353 0.00016 0.00000 0.00415 0.00416 -2.95937 D15 1.21476 0.00014 0.00000 0.00172 0.00173 1.21649 D16 1.09578 -0.00001 0.00000 -0.00123 -0.00111 1.09467 D17 3.10999 -0.00003 0.00000 -0.00068 -0.00074 3.10926 D18 -0.92450 -0.00012 0.00000 -0.00599 -0.00599 -0.93049 D19 -1.02128 -0.00009 0.00000 -0.00080 -0.00065 -1.02193 D20 0.99294 -0.00011 0.00000 -0.00024 -0.00028 0.99265 D21 -3.04155 -0.00020 0.00000 -0.00555 -0.00554 -3.04709 D22 3.13998 -0.00001 0.00000 -0.00079 -0.00063 3.13935 D23 -1.12899 -0.00003 0.00000 -0.00024 -0.00026 -1.12926 D24 1.11970 -0.00012 0.00000 -0.00554 -0.00552 1.11419 D25 0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00004 D26 2.89255 -0.00002 0.00000 0.00243 0.00241 2.89496 D27 -2.89252 0.00002 0.00000 -0.00248 -0.00247 -2.89499 D28 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D29 2.97856 0.00011 0.00000 0.00729 0.00727 2.98582 D30 -0.58826 -0.00023 0.00000 0.00263 0.00263 -0.58562 D31 1.14594 -0.00008 0.00000 0.00131 0.00128 1.14722 D32 0.08679 0.00014 0.00000 0.00491 0.00491 0.09170 D33 2.80316 -0.00020 0.00000 0.00026 0.00027 2.80343 D34 -1.74583 -0.00005 0.00000 -0.00106 -0.00108 -1.74691 D35 0.55725 0.00022 0.00000 -0.00253 -0.00253 0.55472 D36 2.73524 0.00020 0.00000 -0.00462 -0.00462 2.73062 D37 -1.54768 0.00020 0.00000 -0.00493 -0.00493 -1.55261 D38 -2.99686 -0.00011 0.00000 -0.00740 -0.00741 -3.00427 D39 -0.81887 -0.00014 0.00000 -0.00949 -0.00950 -0.82837 D40 1.18139 -0.00013 0.00000 -0.00980 -0.00980 1.17159 D41 -1.21499 -0.00014 0.00000 -0.00160 -0.00161 -1.21660 D42 0.96300 -0.00016 0.00000 -0.00369 -0.00370 0.95930 D43 2.96326 -0.00016 0.00000 -0.00400 -0.00400 2.95926 D44 1.02125 0.00009 0.00000 0.00067 0.00052 1.02177 D45 3.04155 0.00020 0.00000 0.00541 0.00539 3.04694 D46 -0.99296 0.00011 0.00000 0.00012 0.00016 -0.99280 D47 -1.09580 0.00001 0.00000 0.00111 0.00098 -1.09482 D48 0.92449 0.00012 0.00000 0.00585 0.00585 0.93034 D49 -3.11001 0.00003 0.00000 0.00056 0.00062 -3.10939 D50 -3.13999 0.00001 0.00000 0.00065 0.00050 -3.13949 D51 -1.11969 0.00012 0.00000 0.00539 0.00537 -1.11433 D52 1.12899 0.00003 0.00000 0.00011 0.00013 1.12913 D53 0.00024 0.00000 0.00000 -0.00002 -0.00002 0.00022 D54 -2.17054 0.00007 0.00000 0.00224 0.00224 -2.16830 D55 2.09456 0.00007 0.00000 0.00213 0.00213 2.09669 D56 2.17106 -0.00007 0.00000 -0.00234 -0.00234 2.16872 D57 0.00029 0.00000 0.00000 -0.00008 -0.00008 0.00021 D58 -2.01780 0.00000 0.00000 -0.00019 -0.00019 -2.01799 D59 -2.09402 -0.00007 0.00000 -0.00222 -0.00222 -2.09624 D60 2.01839 0.00000 0.00000 0.00004 0.00004 2.01843 D61 0.00030 0.00000 0.00000 -0.00007 -0.00007 0.00023 D62 2.16419 -0.00022 0.00000 -0.06452 -0.06462 2.09957 D63 -2.00416 -0.00016 0.00000 -0.06479 -0.06469 -2.06885 D64 0.08222 -0.00009 0.00000 -0.06708 -0.06707 0.01515 D65 -2.16420 0.00022 0.00000 0.06461 0.06471 -2.09949 D66 2.00415 0.00016 0.00000 0.06490 0.06480 2.06896 D67 -0.08223 0.00009 0.00000 0.06717 0.06716 -0.01507 D68 1.93556 0.00018 0.00000 0.04142 0.04141 1.97697 D69 -0.05138 0.00006 0.00000 0.04182 0.04182 -0.00956 D70 -2.69331 0.00058 0.00000 0.04746 0.04752 -2.64579 D71 -1.93547 -0.00019 0.00000 -0.04156 -0.04155 -1.97702 D72 2.69334 -0.00058 0.00000 -0.04734 -0.04739 2.64595 D73 0.05139 -0.00006 0.00000 -0.04206 -0.04206 0.00933 D74 0.00003 0.00000 0.00000 0.00006 0.00006 0.00009 D75 1.94681 0.00071 0.00000 0.00144 0.00148 1.94830 D76 -1.77102 0.00014 0.00000 -0.00117 -0.00116 -1.77218 D77 -1.94679 -0.00071 0.00000 -0.00123 -0.00127 -1.94807 D78 -0.00001 0.00000 0.00000 0.00015 0.00015 0.00014 D79 2.56535 -0.00058 0.00000 -0.00246 -0.00250 2.56285 D80 1.77101 -0.00014 0.00000 0.00099 0.00098 1.77200 D81 -2.56539 0.00058 0.00000 0.00237 0.00241 -2.56298 D82 -0.00003 0.00000 0.00000 -0.00024 -0.00024 -0.00027 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178894 0.001800 NO RMS Displacement 0.023911 0.001200 NO Predicted change in Energy=-9.469625D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.079105 -1.366562 0.353915 2 1 0 0.941867 -2.445266 0.297116 3 6 0 0.729045 -0.705944 1.517750 4 6 0 0.729190 0.705546 1.517978 5 6 0 1.079425 1.366509 0.354416 6 1 0 0.942321 2.445245 0.297945 7 6 0 2.114454 -0.779086 -0.583157 8 1 0 1.973425 -1.172271 -1.598938 9 1 0 3.103191 -1.139384 -0.267040 10 6 0 2.114516 0.779141 -0.582994 11 1 0 1.973309 1.172561 -1.598661 12 1 0 3.103361 1.139284 -0.267027 13 1 0 0.244655 -1.246274 2.327677 14 1 0 0.244922 1.245705 2.328095 15 6 0 -2.517557 -0.000077 0.222990 16 1 0 -3.540091 -0.000001 -0.184846 17 1 0 -2.548245 -0.000268 1.319617 18 8 0 -1.815554 -1.149515 -0.238595 19 8 0 -1.815559 1.149566 -0.238158 20 6 0 -0.708534 0.691325 -0.941826 21 1 0 -0.352043 1.342774 -1.727132 22 6 0 -0.708441 -0.690987 -0.942014 23 1 0 -0.352040 -1.342082 -1.727663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088881 0.000000 3 C 1.383282 2.135529 0.000000 4 C 2.402315 3.385758 1.411490 0.000000 5 C 2.733071 3.814687 2.402326 1.383262 0.000000 6 H 3.814672 4.890512 3.385765 2.135524 1.088880 7 C 1.514985 2.219459 2.517641 2.921961 2.560059 8 H 2.156663 2.505923 3.388169 3.845710 3.325693 9 H 2.129348 2.587455 3.001652 3.496561 3.280447 10 C 2.560062 3.542104 2.922007 2.517663 1.514975 11 H 3.325553 4.212662 3.845645 3.388123 2.156653 12 H 3.280617 4.223661 3.496808 3.001843 2.129352 13 H 2.146278 2.459037 1.087461 2.167945 3.378940 14 H 3.378933 4.270115 2.167941 1.087463 2.146252 15 C 3.849727 4.236987 3.565820 3.565987 3.850079 16 H 4.847135 5.128309 4.650023 4.650179 4.847482 17 H 3.994622 4.382284 3.358253 3.358438 3.994957 18 O 2.962638 3.093433 3.123537 3.605901 3.881100 19 O 3.880790 4.562098 3.605709 3.123606 2.962962 20 C 3.018194 3.754598 3.173091 2.849191 2.309310 21 H 3.703977 4.485647 3.986885 3.479348 2.526362 22 C 2.308929 2.708589 2.849039 3.173113 3.018357 23 H 2.526211 2.644039 3.479385 3.986982 3.704134 6 7 8 9 10 6 H 0.000000 7 C 3.542111 0.000000 8 H 4.212810 1.098315 0.000000 9 H 4.223522 1.098793 1.746828 0.000000 10 C 2.219459 1.558226 2.204554 2.181294 0.000000 11 H 2.505948 2.204562 2.344832 2.897402 1.098316 12 H 2.587436 2.181288 2.897245 2.278668 1.098796 13 H 4.270113 3.491041 4.290971 3.862021 4.008826 14 H 2.459018 4.008779 4.925030 4.537960 3.491060 15 C 4.237449 4.765737 4.986219 5.755950 4.765804 16 H 5.128775 5.721844 5.811431 6.740782 5.721902 17 H 4.382739 5.095868 5.507909 5.979448 5.095954 18 O 4.562461 3.962436 4.025843 4.918838 4.391329 19 O 3.093880 4.391324 4.647478 5.425332 3.962527 20 C 2.708983 3.203125 3.331319 4.282064 2.847118 21 H 2.644193 3.448851 3.427782 4.497957 2.776805 22 C 3.754792 2.846976 2.802782 3.896817 3.203007 23 H 4.485789 2.776770 2.335208 3.756745 3.448732 11 12 13 14 15 11 H 0.000000 12 H 1.746818 0.000000 13 H 4.924950 4.538235 0.000000 14 H 4.290930 3.862209 2.491979 0.000000 15 C 4.986118 5.756125 3.689516 3.689815 0.000000 16 H 5.811313 6.740933 4.710655 4.710943 1.100866 17 H 5.507843 5.979688 3.220094 3.220444 1.097057 18 O 4.647290 5.425415 3.292350 4.070692 1.423754 19 O 4.025795 4.919016 4.070385 3.292488 1.423776 20 C 2.802731 3.896993 3.918227 3.450912 2.259955 21 H 2.335111 3.756745 4.847751 4.100079 3.208687 22 C 3.331033 4.281977 3.450740 3.918327 2.259976 23 H 3.427437 4.497825 4.100122 4.847904 3.208657 16 17 18 19 20 16 H 0.000000 17 H 1.801990 0.000000 18 O 2.073234 2.070176 0.000000 19 O 2.073248 2.070171 2.299081 0.000000 20 C 3.011423 2.996158 2.260248 1.389475 0.000000 21 H 3.787524 3.988702 3.251016 2.096724 1.080822 22 C 3.011479 2.996155 1.389513 2.260257 1.382312 23 H 3.787497 3.988696 2.096730 3.250973 2.208930 21 22 23 21 H 0.000000 22 C 2.208984 0.000000 23 H 2.684856 1.080829 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.091768 -1.366504 0.293851 2 1 0 0.952053 -2.445218 0.243673 3 6 0 0.795295 -0.705564 1.472295 4 6 0 0.795482 0.705926 1.472140 5 6 0 1.092172 1.366567 0.293606 6 1 0 0.952653 2.445294 0.243174 7 6 0 2.083208 -0.779312 -0.689731 8 1 0 1.895879 -1.172763 -1.697898 9 1 0 3.085355 -1.139560 -0.419050 10 6 0 2.083312 0.778915 -0.689987 11 1 0 1.895828 1.172070 -1.698242 12 1 0 3.085576 1.139108 -0.419654 13 1 0 0.348427 -1.245662 2.303665 14 1 0 0.348769 1.246318 2.303404 15 6 0 -2.507088 0.000070 0.327125 16 1 0 -3.547198 0.000074 -0.033538 17 1 0 -2.487610 0.000172 1.424008 18 8 0 -1.826947 -1.149514 -0.165763 19 8 0 -1.826881 1.149567 -0.165940 20 6 0 -0.753193 0.691101 -0.919360 21 1 0 -0.432962 1.342328 -1.720317 22 6 0 -0.753139 -0.691211 -0.919183 23 1 0 -0.433043 -1.342527 -1.720130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294076 1.0021309 0.9342832 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 648.8478773879 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoTSblyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000071 -0.002194 0.000017 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490276775 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 0.000055238 -0.000022717 0.000094096 2 1 -0.000003273 0.000012999 -0.000035038 3 6 0.000114825 -0.000067589 -0.000101437 4 6 0.000113422 0.000065477 -0.000095844 5 6 0.000051199 0.000023869 0.000086538 6 1 -0.000001845 -0.000012475 -0.000034062 7 6 -0.000071304 0.000079992 -0.000036335 8 1 0.000024926 0.000015294 0.000009727 9 1 -0.000041710 0.000015300 0.000016766 10 6 -0.000067170 -0.000079756 -0.000035795 11 1 0.000024621 -0.000015193 0.000009650 12 1 -0.000042050 -0.000015361 0.000016184 13 1 -0.000005500 -0.000016008 -0.000026655 14 1 -0.000005483 0.000015933 -0.000026735 15 6 -0.000012979 0.000002171 0.000305773 16 1 0.000007614 0.000000129 -0.000180825 17 1 -0.000162769 0.000000246 -0.000376520 18 8 0.000058387 0.000157438 0.000187937 19 8 0.000051598 -0.000159583 0.000188859 20 6 -0.000085889 -0.000197980 -0.000084574 21 1 0.000047473 0.000072161 0.000103773 22 6 -0.000098469 0.000198334 -0.000091260 23 1 0.000049141 -0.000072682 0.000105779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376520 RMS 0.000099547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371420 RMS 0.000069756 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 0.01440 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02528 0.02832 0.03215 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05190 0.05473 0.07198 0.07204 0.07503 Eigenvalues --- 0.07548 0.07932 0.08524 0.09190 0.09504 Eigenvalues --- 0.09512 0.10051 0.10656 0.10969 0.11803 Eigenvalues --- 0.11869 0.12685 0.14569 0.18639 0.19000 Eigenvalues --- 0.23518 0.25511 0.25892 0.26094 0.28657 Eigenvalues --- 0.29781 0.29950 0.30414 0.31514 0.31907 Eigenvalues --- 0.32076 0.32721 0.33950 0.35270 0.35273 Eigenvalues --- 0.35973 0.36063 0.37483 0.38793 0.39111 Eigenvalues --- 0.41536 0.41726 0.43841 Eigenvectors required to have negative eigenvalues: R4 R11 D81 D79 D72 1 -0.56190 -0.56180 0.17442 -0.17433 -0.15277 D70 R24 D30 D3 D35 1 0.15271 0.12459 -0.11762 0.11760 0.11190 RFO step: Lambda0=2.226344007D-07 Lambda=-1.56499295D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03942816 RMS(Int)= 0.00175975 Iteration 2 RMS(Cart)= 0.00212198 RMS(Int)= 0.00049875 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00049875 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05769 -0.00001 0.00000 0.00008 0.00008 2.05777 R2 2.61402 -0.00015 0.00000 -0.00013 -0.00021 2.61381 R3 2.86291 -0.00005 0.00000 -0.00022 -0.00011 2.86280 R4 4.36324 0.00002 0.00000 -0.00075 -0.00079 4.36245 R5 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R6 2.05500 -0.00001 0.00000 -0.00033 -0.00033 2.05467 R7 2.61399 -0.00015 0.00000 0.00012 0.00004 2.61403 R8 2.05501 -0.00001 0.00000 -0.00035 -0.00035 2.05466 R9 2.05769 -0.00001 0.00000 0.00009 0.00009 2.05778 R10 2.86289 -0.00005 0.00000 -0.00006 0.00006 2.86294 R11 4.36396 0.00002 0.00000 -0.00529 -0.00532 4.35864 R12 2.07552 -0.00002 0.00000 0.00009 0.00009 2.07561 R13 2.07642 -0.00004 0.00000 -0.00015 -0.00015 2.07626 R14 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R15 2.07552 -0.00002 0.00000 0.00007 0.00007 2.07559 R16 2.07642 -0.00004 0.00000 -0.00019 -0.00019 2.07623 R17 2.08034 0.00006 0.00000 0.00402 0.00402 2.08435 R18 2.07314 -0.00037 0.00000 -0.00253 -0.00253 2.07061 R19 2.69050 -0.00011 0.00000 -0.00256 -0.00265 2.68785 R20 2.69055 -0.00012 0.00000 -0.00287 -0.00295 2.68760 R21 2.62580 0.00005 0.00000 -0.00024 -0.00021 2.62559 R22 2.62573 0.00005 0.00000 0.00029 0.00034 2.62606 R23 2.04246 -0.00002 0.00000 0.00060 0.00060 2.04306 R24 2.61219 -0.00010 0.00000 0.00000 -0.00002 2.61217 R25 2.04247 -0.00002 0.00000 0.00051 0.00051 2.04298 A1 2.07728 0.00002 0.00000 -0.00001 -0.00012 2.07716 A2 2.02419 0.00000 0.00000 -0.00085 -0.00070 2.02349 A3 1.73453 0.00000 0.00000 0.00173 0.00176 1.73630 A4 2.10385 -0.00002 0.00000 0.00094 0.00090 2.10475 A5 1.70780 0.00006 0.00000 -0.00348 -0.00336 1.70444 A6 1.63931 -0.00007 0.00000 0.00171 0.00154 1.64085 A7 2.06881 0.00001 0.00000 -0.00002 0.00006 2.06887 A8 2.09678 -0.00003 0.00000 0.00034 0.00029 2.09707 A9 2.09070 0.00002 0.00000 0.00044 0.00038 2.09109 A10 2.06885 0.00000 0.00000 -0.00030 -0.00022 2.06863 A11 2.09069 0.00002 0.00000 0.00051 0.00045 2.09114 A12 2.09676 -0.00003 0.00000 0.00045 0.00041 2.09717 A13 2.07730 0.00002 0.00000 -0.00016 -0.00027 2.07703 A14 2.10391 -0.00002 0.00000 0.00044 0.00040 2.10431 A15 1.70764 0.00006 0.00000 -0.00246 -0.00234 1.70531 A16 2.02421 0.00000 0.00000 -0.00098 -0.00083 2.02337 A17 1.73458 0.00000 0.00000 0.00164 0.00167 1.73625 A18 1.63917 -0.00007 0.00000 0.00264 0.00247 1.64164 A19 1.92355 0.00002 0.00000 -0.00022 -0.00020 1.92334 A20 1.88583 -0.00003 0.00000 0.00011 0.00012 1.88596 A21 1.96897 0.00002 0.00000 0.00002 -0.00003 1.96894 A22 1.83820 0.00001 0.00000 -0.00016 -0.00017 1.83804 A23 1.93702 -0.00001 0.00000 -0.00002 0.00002 1.93704 A24 1.90481 0.00000 0.00000 0.00027 0.00026 1.90507 A25 1.96898 0.00001 0.00000 0.00000 -0.00004 1.96894 A26 1.92355 0.00002 0.00000 -0.00019 -0.00018 1.92337 A27 1.88585 -0.00002 0.00000 -0.00004 -0.00003 1.88582 A28 1.93703 -0.00001 0.00000 -0.00009 -0.00005 1.93698 A29 1.90480 0.00000 0.00000 0.00035 0.00033 1.90513 A30 1.83819 0.00001 0.00000 -0.00002 -0.00002 1.83816 A31 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92162 A32 1.91551 -0.00001 0.00000 0.00207 0.00270 1.91821 A33 1.91551 -0.00001 0.00000 0.00208 0.00272 1.91822 A34 1.91530 0.00006 0.00000 -0.00213 -0.00143 1.91387 A35 1.91526 0.00006 0.00000 -0.00184 -0.00114 1.91413 A36 1.87945 -0.00010 0.00000 0.00053 -0.00217 1.87728 A37 1.86562 0.00011 0.00000 0.00167 -0.00178 1.86383 A38 1.86561 0.00010 0.00000 0.00173 -0.00169 1.86391 A39 1.80922 0.00017 0.00000 -0.00676 -0.00623 1.80299 A40 1.54704 -0.00014 0.00000 -0.00030 -0.00041 1.54663 A41 1.86753 0.00000 0.00000 0.00067 0.00069 1.86822 A42 2.01747 -0.00004 0.00000 0.00385 0.00432 2.02179 A43 1.90701 -0.00006 0.00000 -0.00090 -0.00178 1.90523 A44 2.21757 0.00009 0.00000 0.00046 0.00070 2.21827 A45 1.80921 0.00017 0.00000 -0.00686 -0.00633 1.80288 A46 1.86771 0.00000 0.00000 -0.00048 -0.00045 1.86726 A47 1.54723 -0.00014 0.00000 -0.00171 -0.00181 1.54542 A48 1.90696 -0.00005 0.00000 -0.00054 -0.00144 1.90552 A49 2.01742 -0.00004 0.00000 0.00426 0.00473 2.02215 A50 2.21746 0.00009 0.00000 0.00124 0.00148 2.21894 D1 -2.98592 0.00000 0.00000 -0.00167 -0.00160 -2.98753 D2 -0.09186 -0.00001 0.00000 0.00180 0.00181 -0.09005 D3 0.58580 0.00000 0.00000 -0.00167 -0.00166 0.58415 D4 -2.80332 -0.00002 0.00000 0.00180 0.00176 -2.80156 D5 -1.14729 0.00004 0.00000 -0.00176 -0.00161 -1.14890 D6 1.74678 0.00003 0.00000 0.00171 0.00180 1.74858 D7 0.82829 -0.00002 0.00000 0.00216 0.00217 0.83046 D8 -1.17169 -0.00002 0.00000 0.00241 0.00241 -1.16928 D9 3.00417 -0.00001 0.00000 0.00198 0.00202 3.00619 D10 -2.73097 -0.00001 0.00000 0.00234 0.00234 -2.72863 D11 1.55224 -0.00001 0.00000 0.00259 0.00258 1.55482 D12 -0.55509 0.00000 0.00000 0.00216 0.00219 -0.55289 D13 -0.95939 0.00002 0.00000 -0.00052 -0.00049 -0.95988 D14 -2.95937 0.00002 0.00000 -0.00027 -0.00025 -2.95962 D15 1.21649 0.00003 0.00000 -0.00070 -0.00064 1.21585 D16 1.09467 -0.00002 0.00000 0.00540 0.00590 1.10058 D17 3.10926 0.00000 0.00000 0.00148 0.00125 3.11050 D18 -0.93049 0.00004 0.00000 0.00207 0.00206 -0.92843 D19 -1.02193 -0.00005 0.00000 0.00592 0.00650 -1.01543 D20 0.99265 -0.00003 0.00000 0.00200 0.00184 0.99450 D21 -3.04709 0.00001 0.00000 0.00259 0.00265 -3.04444 D22 3.13935 -0.00003 0.00000 0.00519 0.00582 -3.13802 D23 -1.12926 -0.00001 0.00000 0.00127 0.00116 -1.12809 D24 1.11419 0.00003 0.00000 0.00186 0.00197 1.11616 D25 -0.00004 0.00000 0.00000 0.00038 0.00038 0.00034 D26 2.89496 -0.00002 0.00000 0.00340 0.00335 2.89832 D27 -2.89499 0.00002 0.00000 -0.00306 -0.00301 -2.89800 D28 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D29 2.98582 0.00000 0.00000 0.00243 0.00237 2.98819 D30 -0.58562 0.00000 0.00000 0.00034 0.00033 -0.58529 D31 1.14722 -0.00004 0.00000 0.00205 0.00190 1.14912 D32 0.09170 0.00001 0.00000 -0.00061 -0.00062 0.09107 D33 2.80343 0.00002 0.00000 -0.00270 -0.00266 2.80077 D34 -1.74691 -0.00003 0.00000 -0.00100 -0.00109 -1.74800 D35 0.55472 0.00000 0.00000 0.00040 0.00037 0.55509 D36 2.73062 0.00001 0.00000 0.00013 0.00013 2.73075 D37 -1.55261 0.00001 0.00000 -0.00001 -0.00001 -1.55261 D38 -3.00427 0.00001 0.00000 -0.00145 -0.00148 -3.00575 D39 -0.82837 0.00002 0.00000 -0.00171 -0.00172 -0.83009 D40 1.17159 0.00002 0.00000 -0.00186 -0.00186 1.16973 D41 -1.21660 -0.00003 0.00000 0.00158 0.00152 -1.21508 D42 0.95930 -0.00002 0.00000 0.00131 0.00128 0.96058 D43 2.95926 -0.00001 0.00000 0.00117 0.00114 2.96040 D44 1.02177 0.00005 0.00000 -0.00479 -0.00536 1.01641 D45 3.04694 -0.00001 0.00000 -0.00151 -0.00158 3.04536 D46 -0.99280 0.00003 0.00000 -0.00099 -0.00083 -0.99363 D47 -1.09482 0.00002 0.00000 -0.00437 -0.00487 -1.09969 D48 0.93034 -0.00004 0.00000 -0.00109 -0.00109 0.92926 D49 -3.10939 0.00000 0.00000 -0.00057 -0.00034 -3.10973 D50 -3.13949 0.00003 0.00000 -0.00421 -0.00484 3.13886 D51 -1.11433 -0.00003 0.00000 -0.00093 -0.00105 -1.11538 D52 1.12913 0.00001 0.00000 -0.00041 -0.00031 1.12882 D53 0.00022 0.00000 0.00000 -0.00149 -0.00149 -0.00127 D54 -2.16830 -0.00003 0.00000 -0.00116 -0.00118 -2.16948 D55 2.09669 -0.00002 0.00000 -0.00130 -0.00132 2.09537 D56 2.16872 0.00003 0.00000 -0.00178 -0.00176 2.16696 D57 0.00021 0.00000 0.00000 -0.00145 -0.00145 -0.00125 D58 -2.01799 0.00000 0.00000 -0.00159 -0.00160 -2.01958 D59 -2.09624 0.00002 0.00000 -0.00182 -0.00180 -2.09805 D60 2.01843 0.00000 0.00000 -0.00150 -0.00149 2.01693 D61 0.00023 0.00000 0.00000 -0.00163 -0.00163 -0.00140 D62 2.09957 -0.00019 0.00000 -0.13420 -0.13458 1.96499 D63 -2.06885 -0.00016 0.00000 -0.13507 -0.13465 -2.20350 D64 0.01515 -0.00011 0.00000 -0.13819 -0.13810 -0.12295 D65 -2.09949 0.00019 0.00000 0.13355 0.13393 -1.96557 D66 2.06896 0.00016 0.00000 0.13423 0.13380 2.20276 D67 -0.01507 0.00010 0.00000 0.13753 0.13744 0.12237 D68 1.97697 0.00013 0.00000 0.08292 0.08275 2.05973 D69 -0.00956 0.00007 0.00000 0.08705 0.08694 0.07738 D70 -2.64579 0.00005 0.00000 0.07874 0.07882 -2.56697 D71 -1.97702 -0.00013 0.00000 -0.08236 -0.08220 -2.05922 D72 2.64595 -0.00005 0.00000 -0.07973 -0.07981 2.56614 D73 0.00933 -0.00006 0.00000 -0.08528 -0.08518 -0.07585 D74 0.00009 0.00000 0.00000 -0.00060 -0.00060 -0.00051 D75 1.94830 0.00018 0.00000 -0.00903 -0.00881 1.93949 D76 -1.77218 0.00015 0.00000 0.00150 0.00152 -1.77066 D77 -1.94807 -0.00018 0.00000 0.00731 0.00709 -1.94098 D78 0.00014 0.00000 0.00000 -0.00112 -0.00112 -0.00098 D79 2.56285 -0.00003 0.00000 0.00941 0.00920 2.57206 D80 1.77200 -0.00014 0.00000 -0.00022 -0.00024 1.77176 D81 -2.56298 0.00003 0.00000 -0.00865 -0.00845 -2.57143 D82 -0.00027 0.00000 0.00000 0.00187 0.00187 0.00161 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.300938 0.001800 NO RMS Displacement 0.039314 0.001200 NO Predicted change in Energy=-9.008127D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.094814 -1.366652 0.356819 2 1 0 0.958756 -2.445672 0.302444 3 6 0 0.758550 -0.706107 1.524623 4 6 0 0.758039 0.705191 1.524773 5 6 0 1.093503 1.365993 0.356748 6 1 0 0.957254 2.445014 0.302747 7 6 0 2.116747 -0.778867 -0.594587 8 1 0 1.961103 -1.171767 -1.608395 9 1 0 3.109809 -1.139447 -0.292966 10 6 0 2.116721 0.779045 -0.593913 11 1 0 1.962327 1.172750 -1.607591 12 1 0 3.109308 1.139460 -0.290600 13 1 0 0.287165 -1.246888 2.341657 14 1 0 0.286269 1.245509 2.341880 15 6 0 -2.554173 0.000604 0.197242 16 1 0 -3.526749 0.000603 -0.323036 17 1 0 -2.707495 0.000687 1.282181 18 8 0 -1.803284 -1.147049 -0.179768 19 8 0 -1.803088 1.147816 -0.180217 20 6 0 -0.712107 0.691237 -0.909895 21 1 0 -0.367782 1.343312 -1.700528 22 6 0 -0.712840 -0.691063 -0.910143 23 1 0 -0.368126 -1.343769 -1.700028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088923 0.000000 3 C 1.383171 2.135391 0.000000 4 C 2.402096 3.385604 1.411298 0.000000 5 C 2.732645 3.814432 2.402025 1.383285 0.000000 6 H 3.814531 4.890686 3.385562 2.135421 1.088929 7 C 1.514930 2.218974 2.518143 2.922363 2.559783 8 H 2.156503 2.505761 3.388035 3.845397 3.324867 9 H 2.129331 2.586071 3.003304 3.498241 3.280983 10 C 2.559727 3.541629 2.922072 2.517996 1.515005 11 H 3.325665 4.212881 3.845770 3.388308 2.156578 12 H 3.279929 4.222528 3.496743 3.002105 2.129283 13 H 2.146211 2.458965 1.087286 2.167864 3.378933 14 H 3.378993 4.270404 2.167893 1.087278 2.146367 15 C 3.899995 4.282056 3.638065 3.637242 3.898111 16 H 4.867282 5.147353 4.719860 4.719137 4.865504 17 H 4.145294 4.515081 3.545674 3.544728 4.143437 18 O 2.955524 3.089954 3.108437 3.591188 3.872287 19 O 3.874118 4.557839 3.592423 3.108421 2.954010 20 C 3.017356 3.755229 3.168956 2.844140 2.306492 21 H 3.703480 4.486423 3.983760 3.475232 2.523540 22 C 2.308512 2.709844 2.844874 3.168885 3.016516 23 H 2.524150 2.642858 3.474822 3.983193 3.702633 6 7 8 9 10 6 H 0.000000 7 C 3.541615 0.000000 8 H 4.212040 1.098364 0.000000 9 H 4.223355 1.098711 1.746690 0.000000 10 C 2.218967 1.557912 2.204327 2.181148 0.000000 11 H 2.505637 2.204276 2.344517 2.896759 1.098355 12 H 2.586091 2.181184 2.897711 2.278909 1.098693 13 H 4.270400 3.491123 4.290760 3.862655 4.008647 14 H 2.459085 4.008938 4.924730 4.539031 3.490992 15 C 4.279766 4.801257 5.002249 5.798338 4.800953 16 H 5.145195 5.703540 5.757006 6.733835 5.703341 17 H 4.512694 5.234814 5.614792 6.133679 5.234370 18 O 4.555909 3.959076 4.026437 4.914403 4.387231 19 O 3.087955 4.387359 4.646428 5.420410 3.958793 20 C 2.707951 3.203598 3.332377 4.282412 2.847775 21 H 2.642457 3.449585 3.428967 4.498774 2.777724 22 C 3.754370 2.848482 2.805103 3.898026 3.204315 23 H 4.485824 2.777717 2.337368 3.757340 3.450260 11 12 13 14 15 11 H 0.000000 12 H 1.746751 0.000000 13 H 4.925178 4.537392 0.000000 14 H 4.291012 3.861443 2.492397 0.000000 15 C 5.003012 5.797413 3.771996 3.770594 0.000000 16 H 5.757948 6.733149 4.816924 4.815670 1.102993 17 H 5.615314 6.132343 3.412758 3.411036 1.095719 18 O 4.647577 5.419776 3.276817 4.055771 1.422350 19 O 4.026956 4.913643 4.057537 3.276573 1.422216 20 C 2.805571 3.897132 3.915030 3.446450 2.257418 21 H 2.338191 3.757607 4.845343 4.096146 3.191348 22 C 3.334179 4.282927 3.447195 3.914612 2.257258 23 H 3.431096 4.499495 4.095608 4.844544 3.191516 16 17 18 19 20 16 H 0.000000 17 H 1.802194 0.000000 18 O 2.075563 2.066928 0.000000 19 O 2.075452 2.066994 2.294865 0.000000 20 C 2.956956 3.043622 2.258993 1.389653 0.000000 21 H 3.698570 4.021623 3.251964 2.099921 1.081138 22 C 2.956549 3.043592 1.389403 2.258962 1.382300 23 H 3.698695 4.021664 2.099897 3.252220 2.209950 21 22 23 21 H 0.000000 22 C 2.209627 0.000000 23 H 2.687080 1.081097 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.100790 -1.366486 0.289537 2 1 0 0.963009 -2.445523 0.240070 3 6 0 0.811178 -0.706647 1.470171 4 6 0 0.810232 0.704651 1.471077 5 6 0 1.098623 1.366158 0.290943 6 1 0 0.959990 2.445161 0.242982 7 6 0 2.083769 -0.777877 -0.701576 8 1 0 1.887924 -1.170313 -1.708572 9 1 0 3.088186 -1.138279 -0.440002 10 6 0 2.083282 0.780035 -0.700090 11 1 0 1.888446 1.174203 -1.706595 12 1 0 3.087067 1.140626 -0.436430 13 1 0 0.372933 -1.248000 2.305078 14 1 0 0.371268 1.244396 2.306636 15 6 0 -2.552086 -0.000365 0.276379 16 1 0 -3.544645 -0.000426 -0.204684 17 1 0 -2.662001 -0.000885 1.366571 18 8 0 -1.816477 -1.147576 -0.130887 19 8 0 -1.817017 1.147288 -0.130147 20 6 0 -0.755872 0.691445 -0.903008 21 1 0 -0.443569 1.344036 -1.706408 22 6 0 -0.756183 -0.690855 -0.903947 23 1 0 -0.443052 -1.343044 -1.707295 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399480 0.9975044 0.9284113 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 648.5643490497 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoTSblyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000379 -0.000519 -0.000149 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490424193 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001144 -0.000057522 0.000120810 2 1 -0.000028368 0.000010921 -0.000007630 3 6 0.000110228 -0.000181836 -0.000118164 4 6 0.000104988 0.000192933 -0.000156176 5 6 0.000037403 0.000043818 0.000163175 6 1 -0.000043020 -0.000014362 -0.000017076 7 6 -0.000191521 0.000074038 -0.000065225 8 1 -0.000008793 0.000021579 0.000006072 9 1 -0.000007620 -0.000024114 0.000032490 10 6 -0.000221951 -0.000069988 -0.000067738 11 1 -0.000007332 -0.000021368 0.000005548 12 1 -0.000004126 0.000023724 0.000034060 13 1 -0.000132203 0.000004068 -0.000061543 14 1 -0.000135936 -0.000004663 -0.000062122 15 6 -0.000053475 -0.000018953 0.000165667 16 1 0.000221508 -0.000003526 -0.000313940 17 1 0.000088632 0.000003005 -0.000217011 18 8 -0.000217266 -0.000461856 0.000786858 19 8 -0.000143769 0.000475857 0.000789904 20 6 0.000071418 0.000043332 -0.000614925 21 1 0.000200466 -0.000015655 0.000088311 22 6 0.000172407 -0.000038817 -0.000566052 23 1 0.000187185 0.000019385 0.000074705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000789904 RMS 0.000213539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000459394 RMS 0.000106723 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 -0.00007 0.00022 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 --- 0.05190 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09482 Eigenvalues --- 0.09506 0.10038 0.10656 0.10964 0.11805 Eigenvalues --- 0.11873 0.12668 0.14567 0.18628 0.18990 Eigenvalues --- 0.23390 0.25509 0.25891 0.25956 0.28656 Eigenvalues --- 0.29608 0.29901 0.30413 0.31512 0.31906 Eigenvalues --- 0.32033 0.32720 0.33947 0.35270 0.35272 Eigenvalues --- 0.35972 0.36063 0.37399 0.38793 0.39098 Eigenvalues --- 0.41533 0.41665 0.43839 Eigenvectors required to have negative eigenvalues: R4 R11 D81 D79 D72 1 -0.56176 -0.56172 0.17479 -0.17475 -0.15241 D70 R24 D3 D30 D35 1 0.15228 0.12435 0.11766 -0.11766 0.11195 RFO step: Lambda0=5.724065659D-09 Lambda=-4.51428414D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05906551 RMS(Int)= 0.03268055 Iteration 2 RMS(Cart)= 0.04427452 RMS(Int)= 0.00457809 Iteration 3 RMS(Cart)= 0.00272582 RMS(Int)= 0.00388094 Iteration 4 RMS(Cart)= 0.00000102 RMS(Int)= 0.00388094 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00388094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05777 -0.00001 0.00000 0.00019 0.00019 2.05796 R2 2.61381 -0.00014 0.00000 -0.00019 -0.00065 2.61316 R3 2.86280 -0.00009 0.00000 -0.00014 0.00075 2.86355 R4 4.36245 -0.00028 0.00000 -0.03706 -0.03743 4.32503 R5 2.66697 0.00020 0.00000 -0.00036 -0.00132 2.66564 R6 2.05467 0.00001 0.00000 -0.00092 -0.00092 2.05375 R7 2.61403 -0.00017 0.00000 -0.00221 -0.00267 2.61136 R8 2.05466 0.00001 0.00000 -0.00077 -0.00077 2.05389 R9 2.05778 -0.00001 0.00000 0.00007 0.00007 2.05785 R10 2.86294 -0.00010 0.00000 -0.00147 -0.00059 2.86235 R11 4.35864 -0.00028 0.00000 -0.00381 -0.00422 4.35441 R12 2.07561 -0.00001 0.00000 0.00011 0.00011 2.07572 R13 2.07626 0.00001 0.00000 -0.00003 -0.00003 2.07623 R14 2.94403 0.00002 0.00000 -0.00048 0.00181 2.94584 R15 2.07559 -0.00001 0.00000 0.00025 0.00025 2.07584 R16 2.07623 0.00001 0.00000 0.00028 0.00028 2.07651 R17 2.08435 -0.00005 0.00000 0.00946 0.00946 2.09381 R18 2.07061 -0.00023 0.00000 -0.00722 -0.00722 2.06339 R19 2.68785 0.00006 0.00000 -0.00623 -0.00674 2.68111 R20 2.68760 0.00008 0.00000 -0.00371 -0.00450 2.68310 R21 2.62559 0.00046 0.00000 0.00938 0.00982 2.63541 R22 2.62606 0.00042 0.00000 0.00492 0.00501 2.63107 R23 2.04306 -0.00001 0.00000 0.00092 0.00092 2.04398 R24 2.61217 0.00020 0.00000 0.00171 0.00120 2.61337 R25 2.04298 -0.00001 0.00000 0.00166 0.00166 2.04464 A1 2.07716 0.00001 0.00000 -0.00136 -0.00206 2.07510 A2 2.02349 0.00004 0.00000 -0.00089 0.00021 2.02371 A3 1.73630 0.00000 0.00000 0.00087 0.00115 1.73745 A4 2.10475 -0.00001 0.00000 0.00131 0.00096 2.10571 A5 1.70444 -0.00004 0.00000 -0.00758 -0.00678 1.69766 A6 1.64085 -0.00005 0.00000 0.00937 0.00814 1.64899 A7 2.06887 0.00001 0.00000 -0.00115 -0.00053 2.06834 A8 2.09707 -0.00003 0.00000 0.00034 0.00004 2.09711 A9 2.09109 0.00001 0.00000 -0.00025 -0.00066 2.09042 A10 2.06863 0.00002 0.00000 0.00095 0.00159 2.07023 A11 2.09114 0.00000 0.00000 -0.00080 -0.00122 2.08992 A12 2.09717 -0.00003 0.00000 -0.00049 -0.00079 2.09638 A13 2.07703 0.00001 0.00000 -0.00018 -0.00094 2.07609 A14 2.10431 0.00000 0.00000 0.00499 0.00462 2.10893 A15 1.70531 -0.00004 0.00000 -0.01518 -0.01437 1.69094 A16 2.02337 0.00003 0.00000 0.00034 0.00144 2.02482 A17 1.73625 -0.00001 0.00000 0.00054 0.00084 1.73709 A18 1.64164 -0.00005 0.00000 0.00291 0.00167 1.64331 A19 1.92334 0.00000 0.00000 -0.00109 -0.00101 1.92234 A20 1.88596 -0.00004 0.00000 0.00020 0.00029 1.88625 A21 1.96894 0.00003 0.00000 -0.00020 -0.00049 1.96846 A22 1.83804 0.00001 0.00000 0.00051 0.00047 1.83851 A23 1.93704 -0.00001 0.00000 -0.00044 -0.00019 1.93685 A24 1.90507 0.00000 0.00000 0.00112 0.00103 1.90610 A25 1.96894 0.00004 0.00000 -0.00011 -0.00042 1.96852 A26 1.92337 0.00000 0.00000 -0.00112 -0.00104 1.92233 A27 1.88582 -0.00004 0.00000 0.00124 0.00134 1.88716 A28 1.93698 -0.00001 0.00000 0.00007 0.00033 1.93731 A29 1.90513 -0.00001 0.00000 0.00048 0.00040 1.90554 A30 1.83816 0.00002 0.00000 -0.00053 -0.00058 1.83759 A31 1.92162 0.00022 0.00000 0.00793 0.00762 1.92924 A32 1.91821 -0.00018 0.00000 0.00557 0.01008 1.92829 A33 1.91822 -0.00017 0.00000 0.00553 0.01006 1.92828 A34 1.91387 -0.00014 0.00000 -0.00474 0.00127 1.91515 A35 1.91413 -0.00014 0.00000 -0.00721 -0.00119 1.91294 A36 1.87728 0.00041 0.00000 -0.00749 -0.02897 1.84831 A37 1.86383 -0.00027 0.00000 -0.01833 -0.04394 1.81989 A38 1.86391 -0.00027 0.00000 -0.01914 -0.04544 1.81847 A39 1.80299 -0.00020 0.00000 -0.03137 -0.02701 1.77598 A40 1.54663 -0.00002 0.00000 -0.00767 -0.00810 1.53853 A41 1.86822 0.00001 0.00000 -0.00329 -0.00297 1.86525 A42 2.02179 0.00005 0.00000 0.02002 0.02347 2.04526 A43 1.90523 0.00006 0.00000 -0.00381 -0.01104 1.89419 A44 2.21827 -0.00001 0.00000 0.00690 0.00822 2.22649 A45 1.80288 -0.00018 0.00000 -0.02965 -0.02513 1.77775 A46 1.86726 0.00001 0.00000 0.00528 0.00550 1.87276 A47 1.54542 -0.00001 0.00000 0.00373 0.00321 1.54863 A48 1.90552 0.00005 0.00000 -0.00680 -0.01366 1.89187 A49 2.02215 0.00006 0.00000 0.01667 0.02030 2.04245 A50 2.21894 -0.00001 0.00000 0.00073 0.00215 2.22109 D1 -2.98753 0.00001 0.00000 -0.00294 -0.00247 -2.99000 D2 -0.09005 -0.00003 0.00000 -0.00787 -0.00780 -0.09785 D3 0.58415 -0.00009 0.00000 -0.00024 -0.00019 0.58396 D4 -2.80156 -0.00013 0.00000 -0.00517 -0.00551 -2.80708 D5 -1.14890 0.00000 0.00000 -0.00694 -0.00584 -1.15473 D6 1.74858 -0.00005 0.00000 -0.01188 -0.01116 1.73741 D7 0.83046 -0.00003 0.00000 0.00049 0.00054 0.83100 D8 -1.16928 -0.00002 0.00000 0.00035 0.00036 -1.16892 D9 3.00619 -0.00001 0.00000 -0.00108 -0.00083 3.00536 D10 -2.72863 0.00007 0.00000 -0.00226 -0.00222 -2.73085 D11 1.55482 0.00007 0.00000 -0.00240 -0.00241 1.55241 D12 -0.55289 0.00008 0.00000 -0.00382 -0.00359 -0.55649 D13 -0.95988 -0.00001 0.00000 -0.00516 -0.00499 -0.96487 D14 -2.95962 -0.00001 0.00000 -0.00530 -0.00517 -2.96479 D15 1.21585 0.00000 0.00000 -0.00672 -0.00636 1.20949 D16 1.10058 0.00002 0.00000 0.01692 0.02069 1.12126 D17 3.11050 0.00000 0.00000 -0.00187 -0.00349 3.10701 D18 -0.92843 -0.00002 0.00000 0.00141 0.00121 -0.92722 D19 -1.01543 0.00002 0.00000 0.02022 0.02441 -0.99102 D20 0.99450 0.00000 0.00000 0.00143 0.00023 0.99473 D21 -3.04444 -0.00002 0.00000 0.00470 0.00493 -3.03950 D22 -3.13802 0.00004 0.00000 0.01825 0.02294 -3.11508 D23 -1.12809 0.00002 0.00000 -0.00054 -0.00123 -1.12933 D24 1.11616 0.00000 0.00000 0.00273 0.00347 1.11963 D25 0.00034 0.00000 0.00000 -0.00348 -0.00347 -0.00314 D26 2.89832 -0.00005 0.00000 -0.00510 -0.00548 2.89284 D27 -2.89800 0.00005 0.00000 0.00136 0.00173 -2.89627 D28 -0.00001 0.00000 0.00000 -0.00027 -0.00027 -0.00029 D29 2.98819 -0.00002 0.00000 -0.00302 -0.00349 2.98470 D30 -0.58529 0.00009 0.00000 0.01049 0.01045 -0.57484 D31 1.14912 0.00001 0.00000 0.00568 0.00453 1.15365 D32 0.09107 0.00002 0.00000 -0.00135 -0.00142 0.08965 D33 2.80077 0.00013 0.00000 0.01216 0.01253 2.81330 D34 -1.74800 0.00005 0.00000 0.00736 0.00660 -1.74139 D35 0.55509 -0.00008 0.00000 -0.01387 -0.01412 0.54097 D36 2.73075 -0.00007 0.00000 -0.01472 -0.01478 2.71597 D37 -1.55261 -0.00007 0.00000 -0.01525 -0.01527 -1.56789 D38 -3.00575 0.00002 0.00000 -0.00093 -0.00116 -3.00691 D39 -0.83009 0.00003 0.00000 -0.00178 -0.00182 -0.83191 D40 1.16973 0.00003 0.00000 -0.00231 -0.00231 1.16742 D41 -1.21508 -0.00001 0.00000 0.00125 0.00091 -1.21417 D42 0.96058 0.00001 0.00000 0.00040 0.00025 0.96082 D43 2.96040 0.00000 0.00000 -0.00014 -0.00024 2.96016 D44 1.01641 -0.00002 0.00000 -0.02810 -0.03240 0.98401 D45 3.04536 0.00002 0.00000 -0.01219 -0.01236 3.03300 D46 -0.99363 0.00000 0.00000 -0.00838 -0.00720 -1.00082 D47 -1.09969 -0.00001 0.00000 -0.02383 -0.02770 -1.12740 D48 0.92926 0.00002 0.00000 -0.00793 -0.00766 0.92159 D49 -3.10973 0.00001 0.00000 -0.00412 -0.00250 -3.11224 D50 3.13886 -0.00004 0.00000 -0.02493 -0.02970 3.10915 D51 -1.11538 0.00000 0.00000 -0.00902 -0.00966 -1.12504 D52 1.12882 -0.00002 0.00000 -0.00522 -0.00450 1.12432 D53 -0.00127 0.00000 0.00000 0.01007 0.01006 0.00878 D54 -2.16948 -0.00002 0.00000 0.01158 0.01148 -2.15800 D55 2.09537 -0.00003 0.00000 0.01189 0.01175 2.10712 D56 2.16696 0.00002 0.00000 0.00814 0.00822 2.17518 D57 -0.00125 0.00000 0.00000 0.00965 0.00965 0.00840 D58 -2.01958 -0.00001 0.00000 0.00996 0.00992 -2.00966 D59 -2.09805 0.00003 0.00000 0.00917 0.00930 -2.08875 D60 2.01693 0.00001 0.00000 0.01068 0.01072 2.02765 D61 -0.00140 0.00000 0.00000 0.01100 0.01099 0.00959 D62 1.96499 -0.00021 0.00000 -0.37010 -0.37289 1.59210 D63 -2.20350 -0.00013 0.00000 -0.35976 -0.35603 -2.55954 D64 -0.12295 -0.00014 0.00000 -0.37548 -0.37336 -0.49630 D65 -1.96557 0.00022 0.00000 0.37533 0.37809 -1.58747 D66 2.20276 0.00014 0.00000 0.36659 0.36288 2.56564 D67 0.12237 0.00015 0.00000 0.38074 0.37857 0.50094 D68 2.05973 0.00001 0.00000 0.21761 0.21430 2.27403 D69 0.07738 0.00006 0.00000 0.22871 0.22514 0.30252 D70 -2.56697 -0.00009 0.00000 0.21150 0.21037 -2.35661 D71 -2.05922 -0.00002 0.00000 -0.22225 -0.21874 -2.27796 D72 2.56614 0.00009 0.00000 -0.20316 -0.20160 2.36454 D73 -0.07585 -0.00008 0.00000 -0.24269 -0.23893 -0.31477 D74 -0.00051 0.00000 0.00000 0.00404 0.00405 0.00354 D75 1.93949 -0.00018 0.00000 -0.03075 -0.02842 1.91106 D76 -1.77066 0.00001 0.00000 -0.00569 -0.00589 -1.77655 D77 -1.94098 0.00019 0.00000 0.04368 0.04144 -1.89954 D78 -0.00098 0.00001 0.00000 0.00888 0.00897 0.00799 D79 2.57206 0.00021 0.00000 0.03395 0.03150 2.60356 D80 1.77176 -0.00003 0.00000 -0.00573 -0.00550 1.76626 D81 -2.57143 -0.00021 0.00000 -0.04053 -0.03797 -2.60940 D82 0.00161 -0.00001 0.00000 -0.01546 -0.01544 -0.01383 Item Value Threshold Converged? Maximum Force 0.000459 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.685664 0.001800 NO RMS Displacement 0.100526 0.001200 NO Predicted change in Energy=-4.809457D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.118081 -1.364448 0.360980 2 1 0 0.978890 -2.443482 0.313131 3 6 0 0.821208 -0.704032 1.539080 4 6 0 0.824750 0.706561 1.539451 5 6 0 1.128119 1.367924 0.364657 6 1 0 0.989602 2.446962 0.316293 7 6 0 2.110562 -0.779596 -0.623472 8 1 0 1.921424 -1.174380 -1.630897 9 1 0 3.112240 -1.141019 -0.353018 10 6 0 2.111089 0.779273 -0.626074 11 1 0 1.913779 1.171317 -1.633070 12 1 0 3.115888 1.140363 -0.366360 13 1 0 0.370344 -1.242774 2.368304 14 1 0 0.376199 1.246691 2.369120 15 6 0 -2.608998 -0.003772 0.130627 16 1 0 -3.385183 -0.001897 -0.660062 17 1 0 -3.070333 -0.005095 1.120282 18 8 0 -1.764285 -1.135521 -0.005559 19 8 0 -1.764302 1.130002 0.000321 20 6 0 -0.728651 0.691526 -0.820455 21 1 0 -0.416839 1.352105 -1.618154 22 6 0 -0.723117 -0.691396 -0.820189 23 1 0 -0.415749 -1.345375 -1.625489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089026 0.000000 3 C 1.382824 2.133894 0.000000 4 C 2.400816 3.383843 1.410598 0.000000 5 C 2.732394 3.814674 2.401347 1.381874 0.000000 6 H 3.813838 4.890457 3.384129 2.133609 1.088967 7 C 1.515328 2.219554 2.518884 2.922364 2.559968 8 H 2.156168 2.505640 3.388282 3.846003 3.327894 9 H 2.129879 2.586764 3.003302 3.496799 3.278199 10 C 2.560445 3.542616 2.924359 2.519812 1.514691 11 H 3.322571 4.210521 3.843590 3.386277 2.155651 12 H 3.285473 4.227577 3.506857 3.011579 2.130116 13 H 2.145522 2.456779 1.086800 2.166423 3.377065 14 H 3.376546 4.267049 2.166176 1.086871 2.144284 15 C 3.974370 4.342629 3.773647 3.778886 3.987776 16 H 4.814401 5.094465 4.798223 4.802427 4.826629 17 H 4.468466 4.795147 3.975926 3.981686 4.481422 18 O 2.914583 3.055705 3.042510 3.533189 3.843214 19 O 3.828902 4.515832 3.523680 3.041614 2.924969 20 C 3.005535 3.745529 3.149135 2.825321 2.304257 21 H 3.694944 4.481562 3.965928 3.453801 2.513699 22 C 2.288705 2.692777 2.819796 3.149298 3.011932 23 H 2.509793 2.628518 3.457728 3.970658 3.702189 6 7 8 9 10 6 H 0.000000 7 C 3.542653 0.000000 8 H 4.215918 1.098423 0.000000 9 H 4.222225 1.098695 1.747035 0.000000 10 C 2.219680 1.558871 2.205085 2.182746 0.000000 11 H 2.506271 2.205464 2.345710 2.902023 1.098487 12 H 2.587336 2.182436 2.895485 2.281423 1.098844 13 H 4.267128 3.491936 4.290003 3.864446 4.010631 14 H 2.455812 4.008674 4.924372 4.538405 3.492780 15 C 4.357808 4.841984 4.999800 5.853188 4.844066 16 H 5.107731 5.550619 5.520626 6.603664 5.551611 17 H 4.810618 5.521069 5.818405 6.456403 5.523778 18 O 4.530085 3.939916 4.028359 4.888891 4.366921 19 O 3.068910 4.364660 4.642803 5.391016 3.941325 20 C 2.706686 3.203769 3.340856 4.281257 2.847738 21 H 2.630375 3.452723 3.442493 4.502292 2.775388 22 C 3.751572 2.841868 2.807866 3.889778 3.198948 23 H 4.486352 2.776040 2.343426 3.756016 3.449329 11 12 13 14 15 11 H 0.000000 12 H 1.746591 0.000000 13 H 4.921486 4.549257 0.000000 14 H 4.288049 3.872990 2.489473 0.000000 15 C 4.994694 5.859211 3.926678 3.935214 0.000000 16 H 5.513816 6.607188 4.981441 4.988277 1.107997 17 H 5.814315 6.464634 3.863634 3.873648 1.091901 18 O 4.636641 5.396842 3.194271 3.986942 1.418782 19 O 4.024668 4.893957 3.974182 3.194772 1.419836 20 C 2.805883 3.897196 3.888122 3.420861 2.218941 21 H 2.337666 3.753929 4.821297 4.066740 3.114835 22 C 3.329218 4.277763 3.415576 3.890549 2.221132 23 H 3.429358 4.498529 4.071713 4.827307 3.113548 16 17 18 19 20 16 H 0.000000 17 H 1.807973 0.000000 18 O 2.083456 2.061830 0.000000 19 O 2.084359 2.061182 2.265531 0.000000 20 C 2.750222 3.120130 2.252708 1.392303 0.000000 21 H 3.400342 4.047475 3.256433 2.117652 1.081626 22 C 2.754568 3.121836 1.394597 2.252731 1.382933 23 H 3.399194 4.047520 2.118197 3.254127 2.212454 21 22 23 21 H 0.000000 22 C 2.215051 0.000000 23 H 2.697490 1.081975 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102172 -1.365027 0.285248 2 1 0 0.959710 -2.443972 0.245762 3 6 0 0.832065 -0.698160 1.466151 4 6 0 0.838589 0.712406 1.459433 5 6 0 1.118048 1.367302 0.275123 6 1 0 0.980800 2.446393 0.224381 7 6 0 2.074510 -0.787230 -0.723180 8 1 0 1.862944 -1.186551 -1.724337 9 1 0 3.081002 -1.149534 -0.472500 10 6 0 2.078268 0.771602 -0.733543 11 1 0 1.860201 1.159118 -1.738008 12 1 0 3.089173 1.131740 -0.497258 13 1 0 0.397981 -1.231812 2.307531 14 1 0 0.409102 1.257609 2.295845 15 6 0 -2.626117 0.002751 0.128200 16 1 0 -3.419101 0.002451 -0.645643 17 1 0 -3.066091 0.007324 1.127525 18 8 0 -1.786913 -1.131523 -0.020461 19 8 0 -1.782026 1.133996 -0.025845 20 6 0 -0.765171 0.689189 -0.866476 21 1 0 -0.469172 1.345139 -1.673959 22 6 0 -0.762548 -0.693724 -0.859454 23 1 0 -0.473929 -1.352340 -1.667905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9697050 0.9967753 0.9246108 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 649.6440919594 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoTSblyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002660 -0.000912 0.001055 Ang= 0.34 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489938291 A.U. after 14 cycles NFock= 14 Conv=0.45D-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 0.000097940 -0.000166294 -0.000074063 2 1 0.000051335 0.000032855 -0.000123650 3 6 0.000202721 -0.000191687 0.000177731 4 6 0.000280586 0.000097924 0.000526069 5 6 -0.000205586 0.000288843 -0.000409917 6 1 0.000181712 -0.000003416 -0.000052520 7 6 -0.000335475 0.000423258 -0.000004050 8 1 -0.000020155 0.000120688 0.000085915 9 1 -0.000092087 0.000016038 0.000092774 10 6 -0.000062063 -0.000462893 0.000002371 11 1 -0.000037359 -0.000122998 0.000098923 12 1 -0.000122820 -0.000009340 0.000080862 13 1 -0.000159757 0.000012998 -0.000046007 14 1 -0.000116003 -0.000006205 -0.000035153 15 6 0.001612143 0.000188482 0.003268500 16 1 0.002262383 0.000067130 0.000287540 17 1 0.000706128 -0.000090851 0.000671732 18 8 -0.004238789 -0.001967159 -0.001641079 19 8 -0.005155317 0.001856882 -0.001702886 20 6 0.003215531 0.001532642 -0.000388648 21 1 -0.000100080 -0.000006879 -0.000116260 22 6 0.002018443 -0.001563208 -0.000704756 23 1 0.000016569 -0.000046808 0.000006571 ------------------------------------------------------------------- Cartesian Forces: Max 0.005155317 RMS 0.001193719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002627156 RMS 0.000557167 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 0.00022 0.00189 0.00287 0.00411 Eigenvalues --- 0.01344 0.01441 0.01497 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 0.05472 0.07198 0.07203 0.07503 Eigenvalues --- 0.07548 0.07930 0.08524 0.09187 0.09356 Eigenvalues --- 0.09513 0.09998 0.10656 0.10954 0.11803 Eigenvalues --- 0.11869 0.12544 0.14557 0.18548 0.18959 Eigenvalues --- 0.22673 0.25200 0.25517 0.25888 0.28335 Eigenvalues --- 0.28656 0.29879 0.30408 0.31508 0.31780 Eigenvalues --- 0.31909 0.32732 0.33952 0.35264 0.35270 Eigenvalues --- 0.35971 0.36062 0.36917 0.38790 0.39040 Eigenvalues --- 0.41434 0.41519 0.43836 Eigenvectors required to have negative eigenvalues: R4 R11 D81 D79 D70 1 -0.56233 -0.56140 0.17510 -0.17472 0.15560 D72 R24 D30 D3 D12 1 -0.15499 0.12354 -0.11778 0.11775 -0.11201 RFO step: Lambda0=9.739553748D-06 Lambda=-1.70542913D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05529363 RMS(Int)= 0.00369890 Iteration 2 RMS(Cart)= 0.00444737 RMS(Int)= 0.00122799 Iteration 3 RMS(Cart)= 0.00000767 RMS(Int)= 0.00122798 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05796 -0.00003 0.00000 -0.00026 -0.00026 2.05770 R2 2.61316 0.00031 0.00000 0.00004 -0.00013 2.61303 R3 2.86355 -0.00025 0.00000 -0.00176 -0.00146 2.86209 R4 4.32503 -0.00022 0.00000 0.02452 0.02442 4.34945 R5 2.66564 0.00053 0.00000 0.00266 0.00231 2.66795 R6 2.05375 0.00002 0.00000 0.00053 0.00053 2.05428 R7 2.61136 0.00055 0.00000 0.00172 0.00156 2.61292 R8 2.05389 0.00002 0.00000 0.00040 0.00040 2.05429 R9 2.05785 -0.00002 0.00000 -0.00013 -0.00013 2.05772 R10 2.86235 -0.00016 0.00000 -0.00062 -0.00034 2.86201 R11 4.35441 -0.00020 0.00000 0.00109 0.00096 4.35537 R12 2.07572 -0.00012 0.00000 -0.00032 -0.00032 2.07540 R13 2.07623 -0.00007 0.00000 0.00007 0.00007 2.07630 R14 2.94584 -0.00023 0.00000 -0.00341 -0.00267 2.94317 R15 2.07584 -0.00013 0.00000 -0.00034 -0.00034 2.07550 R16 2.07651 -0.00010 0.00000 -0.00023 -0.00023 2.07629 R17 2.09381 -0.00179 0.00000 -0.00758 -0.00758 2.08623 R18 2.06339 0.00031 0.00000 0.00360 0.00360 2.06699 R19 2.68111 -0.00030 0.00000 0.00396 0.00387 2.68497 R20 2.68310 -0.00058 0.00000 0.00172 0.00151 2.68461 R21 2.63541 0.00211 0.00000 -0.00122 -0.00108 2.63433 R22 2.63107 0.00263 0.00000 0.00317 0.00316 2.63423 R23 2.04398 0.00005 0.00000 -0.00054 -0.00054 2.04344 R24 2.61337 0.00204 0.00000 0.00146 0.00127 2.61463 R25 2.04464 0.00003 0.00000 -0.00107 -0.00107 2.04357 A1 2.07510 0.00012 0.00000 0.00268 0.00244 2.07754 A2 2.02371 0.00012 0.00000 -0.00053 -0.00017 2.02353 A3 1.73745 -0.00010 0.00000 -0.00183 -0.00175 1.73570 A4 2.10571 -0.00023 0.00000 -0.00036 -0.00047 2.10524 A5 1.69766 0.00020 0.00000 0.00168 0.00196 1.69962 A6 1.64899 -0.00013 0.00000 -0.00435 -0.00476 1.64424 A7 2.06834 0.00005 0.00000 0.00039 0.00059 2.06893 A8 2.09711 -0.00003 0.00000 -0.00030 -0.00039 2.09672 A9 2.09042 -0.00002 0.00000 -0.00020 -0.00033 2.09009 A10 2.07023 -0.00004 0.00000 -0.00116 -0.00095 2.06927 A11 2.08992 0.00003 0.00000 0.00032 0.00018 2.09011 A12 2.09638 0.00000 0.00000 0.00015 0.00005 2.09644 A13 2.07609 0.00013 0.00000 0.00186 0.00160 2.07769 A14 2.10893 -0.00027 0.00000 -0.00227 -0.00237 2.10656 A15 1.69094 0.00018 0.00000 0.00688 0.00715 1.69809 A16 2.02482 0.00013 0.00000 -0.00177 -0.00140 2.02341 A17 1.73709 -0.00002 0.00000 -0.00069 -0.00060 1.73649 A18 1.64331 -0.00013 0.00000 -0.00114 -0.00155 1.64176 A19 1.92234 -0.00004 0.00000 0.00076 0.00079 1.92312 A20 1.88625 -0.00016 0.00000 -0.00110 -0.00107 1.88518 A21 1.96846 0.00029 0.00000 0.00121 0.00112 1.96958 A22 1.83851 0.00009 0.00000 -0.00004 -0.00005 1.83845 A23 1.93685 -0.00010 0.00000 -0.00039 -0.00031 1.93655 A24 1.90610 -0.00009 0.00000 -0.00057 -0.00060 1.90550 A25 1.96852 0.00023 0.00000 0.00110 0.00099 1.96950 A26 1.92233 -0.00004 0.00000 0.00025 0.00028 1.92261 A27 1.88716 -0.00013 0.00000 -0.00127 -0.00123 1.88593 A28 1.93731 -0.00008 0.00000 -0.00070 -0.00062 1.93669 A29 1.90554 -0.00006 0.00000 0.00004 0.00001 1.90555 A30 1.83759 0.00008 0.00000 0.00052 0.00051 1.83809 A31 1.92924 0.00120 0.00000 0.00288 0.00272 1.93196 A32 1.92829 -0.00161 0.00000 -0.01544 -0.01379 1.91450 A33 1.92828 -0.00167 0.00000 -0.01578 -0.01412 1.91416 A34 1.91515 -0.00017 0.00000 -0.00239 -0.00080 1.91435 A35 1.91294 -0.00008 0.00000 0.00022 0.00183 1.91477 A36 1.84831 0.00236 0.00000 0.03155 0.02486 1.87317 A37 1.81989 -0.00054 0.00000 0.03653 0.02836 1.84825 A38 1.81847 -0.00057 0.00000 0.03843 0.02993 1.84840 A39 1.77598 0.00033 0.00000 0.01104 0.01236 1.78834 A40 1.53853 0.00033 0.00000 0.00645 0.00627 1.54480 A41 1.86525 -0.00009 0.00000 0.00228 0.00239 1.86764 A42 2.04526 0.00012 0.00000 -0.01492 -0.01376 2.03150 A43 1.89419 -0.00016 0.00000 0.00956 0.00725 1.90145 A44 2.22649 -0.00023 0.00000 -0.00543 -0.00497 2.22152 A45 1.77775 0.00016 0.00000 0.00761 0.00904 1.78680 A46 1.87276 -0.00014 0.00000 -0.00402 -0.00396 1.86880 A47 1.54863 0.00028 0.00000 -0.00141 -0.00164 1.54699 A48 1.89187 -0.00001 0.00000 0.01187 0.00970 1.90156 A49 2.04245 0.00005 0.00000 -0.01240 -0.01122 2.03123 A50 2.22109 -0.00020 0.00000 -0.00109 -0.00057 2.22052 D1 -2.99000 -0.00008 0.00000 0.00191 0.00206 -2.98794 D2 -0.09785 -0.00008 0.00000 0.00137 0.00140 -0.09645 D3 0.58396 -0.00013 0.00000 -0.00265 -0.00263 0.58133 D4 -2.80708 -0.00012 0.00000 -0.00319 -0.00330 -2.81037 D5 -1.15473 -0.00004 0.00000 0.00153 0.00189 -1.15285 D6 1.73741 -0.00004 0.00000 0.00100 0.00123 1.73864 D7 0.83100 -0.00004 0.00000 -0.00361 -0.00360 0.82740 D8 -1.16892 -0.00004 0.00000 -0.00336 -0.00335 -1.17228 D9 3.00536 0.00000 0.00000 -0.00266 -0.00257 3.00279 D10 -2.73085 0.00000 0.00000 0.00158 0.00158 -2.72927 D11 1.55241 0.00000 0.00000 0.00184 0.00183 1.55424 D12 -0.55649 0.00004 0.00000 0.00253 0.00261 -0.55388 D13 -0.96487 0.00011 0.00000 0.00080 0.00086 -0.96401 D14 -2.96479 0.00011 0.00000 0.00105 0.00110 -2.96369 D15 1.20949 0.00015 0.00000 0.00175 0.00188 1.21137 D16 1.12126 0.00011 0.00000 -0.01174 -0.01052 1.11074 D17 3.10701 0.00012 0.00000 0.00325 0.00271 3.10972 D18 -0.92722 -0.00002 0.00000 0.00065 0.00061 -0.92661 D19 -0.99102 -0.00004 0.00000 -0.01454 -0.01317 -1.00419 D20 0.99473 -0.00004 0.00000 0.00045 0.00006 0.99479 D21 -3.03950 -0.00018 0.00000 -0.00215 -0.00204 -3.04154 D22 -3.11508 0.00019 0.00000 -0.01360 -0.01208 -3.12716 D23 -1.12933 0.00020 0.00000 0.00139 0.00115 -1.12818 D24 1.11963 0.00005 0.00000 -0.00121 -0.00095 1.11868 D25 -0.00314 0.00003 0.00000 0.00336 0.00336 0.00023 D26 2.89284 0.00000 0.00000 0.00026 0.00013 2.89297 D27 -2.89627 0.00003 0.00000 0.00391 0.00403 -2.89223 D28 -0.00029 0.00000 0.00000 0.00080 0.00080 0.00051 D29 2.98470 0.00010 0.00000 0.00221 0.00206 2.98676 D30 -0.57484 0.00008 0.00000 -0.00409 -0.00411 -0.57895 D31 1.15365 -0.00002 0.00000 -0.00164 -0.00202 1.15163 D32 0.08965 0.00012 0.00000 0.00531 0.00529 0.09494 D33 2.81330 0.00010 0.00000 -0.00100 -0.00088 2.81241 D34 -1.74139 0.00000 0.00000 0.00145 0.00121 -1.74019 D35 0.54097 -0.00002 0.00000 0.00472 0.00464 0.54561 D36 2.71597 0.00001 0.00000 0.00479 0.00478 2.72075 D37 -1.56789 0.00001 0.00000 0.00485 0.00485 -1.56304 D38 -3.00691 -0.00004 0.00000 -0.00057 -0.00065 -3.00756 D39 -0.83191 -0.00001 0.00000 -0.00050 -0.00051 -0.83242 D40 1.16742 -0.00001 0.00000 -0.00044 -0.00044 1.16698 D41 -1.21417 -0.00010 0.00000 -0.00226 -0.00238 -1.21656 D42 0.96082 -0.00008 0.00000 -0.00219 -0.00225 0.95858 D43 2.96016 -0.00008 0.00000 -0.00214 -0.00218 2.95798 D44 0.98401 0.00000 0.00000 0.01885 0.01742 1.00143 D45 3.03300 0.00021 0.00000 0.00576 0.00567 3.03868 D46 -1.00082 0.00007 0.00000 0.00279 0.00317 -0.99765 D47 -1.12740 -0.00017 0.00000 0.01523 0.01396 -1.11343 D48 0.92159 0.00004 0.00000 0.00215 0.00222 0.92381 D49 -3.11224 -0.00011 0.00000 -0.00083 -0.00028 -3.11252 D50 3.10915 -0.00027 0.00000 0.01742 0.01586 3.12501 D51 -1.12504 -0.00006 0.00000 0.00434 0.00411 -1.12093 D52 1.12432 -0.00021 0.00000 0.00136 0.00161 1.12593 D53 0.00878 -0.00002 0.00000 -0.00358 -0.00358 0.00521 D54 -2.15800 -0.00006 0.00000 -0.00419 -0.00422 -2.16221 D55 2.10712 -0.00008 0.00000 -0.00444 -0.00449 2.10264 D56 2.17518 0.00006 0.00000 -0.00197 -0.00194 2.17324 D57 0.00840 0.00001 0.00000 -0.00258 -0.00258 0.00582 D58 -2.00966 0.00000 0.00000 -0.00284 -0.00285 -2.01251 D59 -2.08875 0.00006 0.00000 -0.00258 -0.00254 -2.09129 D60 2.02765 0.00001 0.00000 -0.00319 -0.00318 2.02448 D61 0.00959 -0.00001 0.00000 -0.00345 -0.00345 0.00614 D62 1.59210 -0.00010 0.00000 0.19363 0.19259 1.78469 D63 -2.55954 0.00023 0.00000 0.18548 0.18650 -2.37304 D64 -0.49630 0.00137 0.00000 0.20217 0.20245 -0.29385 D65 -1.58747 -0.00005 0.00000 -0.19811 -0.19709 -1.78456 D66 2.56564 -0.00041 0.00000 -0.19153 -0.19252 2.37312 D67 0.50094 -0.00148 0.00000 -0.20643 -0.20674 0.29420 D68 2.27403 -0.00133 0.00000 -0.11622 -0.11703 2.15700 D69 0.30252 -0.00125 0.00000 -0.11953 -0.12040 0.18213 D70 -2.35661 -0.00090 0.00000 -0.11695 -0.11706 -2.47367 D71 -2.27796 0.00145 0.00000 0.11980 0.12069 -2.15727 D72 2.36454 0.00087 0.00000 0.11018 0.11051 2.47505 D73 -0.31477 0.00144 0.00000 0.13078 0.13175 -0.18302 D74 0.00354 0.00001 0.00000 -0.00182 -0.00182 0.00172 D75 1.91106 0.00012 0.00000 0.01033 0.01105 1.92212 D76 -1.77655 -0.00016 0.00000 0.00399 0.00398 -1.77257 D77 -1.89954 -0.00026 0.00000 -0.01965 -0.02032 -1.91985 D78 0.00799 -0.00014 0.00000 -0.00750 -0.00744 0.00055 D79 2.60356 -0.00043 0.00000 -0.01383 -0.01451 2.58905 D80 1.76626 0.00026 0.00000 0.00627 0.00630 1.77256 D81 -2.60940 0.00038 0.00000 0.01841 0.01917 -2.59023 D82 -0.01383 0.00009 0.00000 0.01208 0.01210 -0.00173 Item Value Threshold Converged? Maximum Force 0.002627 0.000450 NO RMS Force 0.000557 0.000300 NO Maximum Displacement 0.360574 0.001800 NO RMS Displacement 0.055207 0.001200 NO Predicted change in Energy=-1.122224D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.107547 -1.366447 0.358237 2 1 0 0.969526 -2.445237 0.304897 3 6 0 0.786165 -0.705872 1.529717 4 6 0 0.788050 0.705947 1.530340 5 6 0 1.110860 1.367083 0.359635 6 1 0 0.974619 2.446145 0.307102 7 6 0 2.116265 -0.779077 -0.606831 8 1 0 1.947611 -1.173396 -1.617885 9 1 0 3.113136 -1.138967 -0.317117 10 6 0 2.115285 0.778380 -0.609021 11 1 0 1.940253 1.169808 -1.620170 12 1 0 3.113440 1.140375 -0.326457 13 1 0 0.318433 -1.245088 2.349603 14 1 0 0.322183 1.245707 2.350937 15 6 0 -2.580968 -0.001200 0.174446 16 1 0 -3.468034 -0.000661 -0.482747 17 1 0 -2.879525 -0.002795 1.226716 18 8 0 -1.783560 -1.145045 -0.098518 19 8 0 -1.784758 1.143858 -0.095905 20 6 0 -0.717512 0.692733 -0.870913 21 1 0 -0.389280 1.348705 -1.665436 22 6 0 -0.716534 -0.690870 -0.872138 23 1 0 -0.388482 -1.344147 -1.669043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088890 0.000000 3 C 1.382755 2.135227 0.000000 4 C 2.402233 3.385942 1.411821 0.000000 5 C 2.733533 3.815332 2.402428 1.382699 0.000000 6 H 3.815251 4.891385 3.386076 2.135277 1.088896 7 C 1.514553 2.218636 2.517809 2.921806 2.559473 8 H 2.155930 2.504261 3.387467 3.845495 3.326375 9 H 2.128435 2.586176 3.002193 3.496116 3.278322 10 C 2.559572 3.541146 2.922972 2.518664 1.514509 11 H 3.322662 4.209127 3.843421 3.386510 2.155560 12 H 3.282768 4.225114 3.502887 3.007301 2.128955 13 H 2.145453 2.458679 1.087079 2.167549 3.378069 14 H 3.378017 4.269472 2.167566 1.087084 2.145233 15 C 3.937362 4.312347 3.697419 3.699837 3.941584 16 H 4.848563 5.127209 4.758733 4.760889 4.852483 17 H 4.302388 4.650856 3.744785 3.747748 4.307152 18 O 2.935327 3.071274 3.073680 3.562658 3.859839 19 O 3.856593 4.541842 3.560028 3.075026 2.939719 20 C 3.013614 3.751730 3.159140 2.834239 2.304765 21 H 3.702404 4.485818 3.976426 3.465867 2.520252 22 C 2.301629 2.702963 2.833238 3.160186 3.015262 23 H 2.519615 2.636858 3.466880 3.977834 3.703286 6 7 8 9 10 6 H 0.000000 7 C 3.541283 0.000000 8 H 4.213473 1.098254 0.000000 9 H 4.220893 1.098730 1.746892 0.000000 10 C 2.218523 1.557459 2.203485 2.181085 0.000000 11 H 2.505167 2.203631 2.343216 2.898973 1.098305 12 H 2.584761 2.181115 2.894905 2.279361 1.098724 13 H 4.269378 3.491398 4.289559 3.864327 4.009558 14 H 2.458452 4.008350 4.923984 4.538127 3.492129 15 C 4.318483 4.824882 5.009443 5.827433 4.824559 16 H 5.133018 5.639656 5.656240 6.680941 5.638821 17 H 4.658049 5.377957 5.723923 6.291764 5.378503 18 O 4.546287 3.949803 4.028761 4.901577 4.377347 19 O 3.077747 4.379122 4.649373 5.408290 3.950596 20 C 2.706563 3.204100 3.338155 4.282018 2.846167 21 H 2.637328 3.453384 3.438650 4.502599 2.777433 22 C 3.753860 2.846562 2.808315 3.895537 3.201113 23 H 4.486591 2.778732 2.342883 3.759140 3.449292 11 12 13 14 15 11 H 0.000000 12 H 1.746690 0.000000 13 H 4.921496 4.545744 0.000000 14 H 4.288777 3.869193 2.490797 0.000000 15 C 5.003334 5.829270 3.832113 3.836688 0.000000 16 H 5.649186 6.681481 4.889595 4.893765 1.103988 17 H 5.719267 6.295618 3.609862 3.615738 1.093805 18 O 4.641202 5.408855 3.228262 4.018666 1.420828 19 O 4.024894 4.903623 4.013849 3.230574 1.420633 20 C 2.802268 3.895255 3.898725 3.430316 2.246506 21 H 2.336831 3.755704 4.832097 4.080201 3.164002 22 C 3.328692 4.280178 3.428984 3.900958 2.246575 23 H 3.427151 4.498760 4.081550 4.834524 3.163693 16 17 18 19 20 16 H 0.000000 17 H 1.807930 0.000000 18 O 2.072366 2.064490 0.000000 19 O 2.071952 2.064619 2.288905 0.000000 20 C 2.863012 3.091619 2.260637 1.393975 0.000000 21 H 3.563462 4.048755 3.258533 2.110154 1.081343 22 C 2.863349 3.091467 1.394026 2.260502 1.383604 23 H 3.563130 4.048449 2.110079 3.257993 2.212272 21 22 23 21 H 0.000000 22 C 2.212755 0.000000 23 H 2.692854 1.081409 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102689 -1.366511 0.287878 2 1 0 0.962731 -2.445299 0.239796 3 6 0 0.816108 -0.704529 1.467566 4 6 0 0.818574 0.707289 1.466587 5 6 0 1.107130 1.367017 0.286185 6 1 0 0.969835 2.446080 0.236492 7 6 0 2.082867 -0.780621 -0.707035 8 1 0 1.884440 -1.175962 -1.712269 9 1 0 3.087673 -1.140626 -0.446324 10 6 0 2.082445 0.776833 -0.710902 11 1 0 1.877953 1.167241 -1.716904 12 1 0 3.088610 1.138704 -0.458166 13 1 0 0.372439 -1.242655 2.301423 14 1 0 0.377218 1.248137 2.299918 15 6 0 -2.589088 0.000123 0.210980 16 1 0 -3.495069 0.000333 -0.419883 17 1 0 -2.856618 -0.000203 1.271564 18 8 0 -1.800495 -1.144360 -0.084028 19 8 0 -1.800704 1.144545 -0.083888 20 6 0 -0.756856 0.692121 -0.889406 21 1 0 -0.451834 1.347091 -1.693943 22 6 0 -0.756465 -0.691482 -0.889144 23 1 0 -0.452215 -1.345763 -1.694621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9522019 0.9973112 0.9259882 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 648.8381730888 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoTSblyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001917 0.001345 -0.000742 Ang= -0.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490576976 A.U. after 12 cycles NFock= 12 Conv=0.70D-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 -0.000001345 0.000075520 0.000113265 2 1 -0.000033844 -0.000007670 0.000038651 3 6 -0.000081306 0.000092837 -0.000090998 4 6 -0.000035907 -0.000078643 -0.000133950 5 6 -0.000071386 -0.000101223 0.000099582 6 1 -0.000028123 0.000006702 0.000052328 7 6 0.000035963 -0.000067218 -0.000005204 8 1 -0.000012805 -0.000019873 -0.000018061 9 1 0.000009063 -0.000006713 -0.000034109 10 6 0.000030456 0.000073092 -0.000002579 11 1 0.000007724 0.000018193 -0.000018819 12 1 0.000007599 0.000006085 -0.000011714 13 1 0.000010569 0.000006108 0.000010184 14 1 0.000013544 -0.000005218 0.000013977 15 6 0.000274543 -0.000095243 -0.001217259 16 1 -0.000597827 -0.000025157 0.000269870 17 1 0.000224361 0.000025179 -0.000128303 18 8 0.000838457 0.000194166 0.000144524 19 8 0.001028264 -0.000075758 0.000150535 20 6 -0.000949833 -0.000333984 0.000365351 21 1 0.000057140 0.000005005 0.000044649 22 6 -0.000814789 0.000326040 0.000291980 23 1 0.000089481 -0.000012228 0.000066100 ------------------------------------------------------------------- Cartesian Forces: Max 0.001217259 RMS 0.000296040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000951756 RMS 0.000149436 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 0.00022 0.00190 0.00406 0.00440 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02303 Eigenvalues --- 0.02369 0.02528 0.02833 0.03217 0.03483 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05190 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07941 0.08524 0.09195 0.09437 Eigenvalues --- 0.09533 0.10113 0.10658 0.10959 0.11803 Eigenvalues --- 0.11867 0.12629 0.14564 0.18600 0.18980 Eigenvalues --- 0.23124 0.25513 0.25780 0.25890 0.28657 Eigenvalues --- 0.29153 0.29885 0.30411 0.31510 0.31910 Eigenvalues --- 0.31965 0.32745 0.33964 0.35268 0.35271 Eigenvalues --- 0.35972 0.36064 0.37266 0.38792 0.39082 Eigenvalues --- 0.41527 0.41591 0.43839 Eigenvectors required to have negative eigenvalues: R4 R11 D79 D81 D70 1 -0.56239 -0.56137 -0.17447 0.17446 0.15652 D72 R24 D3 D30 D12 1 -0.15622 0.12390 0.11773 -0.11759 -0.11206 RFO step: Lambda0=5.611837487D-07 Lambda=-2.04391787D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00469060 RMS(Int)= 0.00001453 Iteration 2 RMS(Cart)= 0.00001675 RMS(Int)= 0.00000491 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05770 0.00001 0.00000 0.00005 0.00005 2.05775 R2 2.61303 -0.00008 0.00000 -0.00039 -0.00039 2.61264 R3 2.86209 0.00002 0.00000 -0.00018 -0.00018 2.86191 R4 4.34945 -0.00003 0.00000 0.00749 0.00749 4.35694 R5 2.66795 -0.00015 0.00000 -0.00073 -0.00073 2.66722 R6 2.05428 0.00000 0.00000 0.00005 0.00005 2.05433 R7 2.61292 -0.00012 0.00000 0.00059 0.00059 2.61352 R8 2.05429 0.00000 0.00000 -0.00002 -0.00002 2.05427 R9 2.05772 0.00001 0.00000 0.00007 0.00007 2.05779 R10 2.86201 0.00002 0.00000 0.00060 0.00060 2.86261 R11 4.35537 -0.00004 0.00000 -0.01399 -0.01399 4.34139 R12 2.07540 0.00002 0.00000 0.00022 0.00022 2.07561 R13 2.07630 0.00000 0.00000 0.00005 0.00005 2.07635 R14 2.94317 0.00002 0.00000 0.00036 0.00036 2.94353 R15 2.07550 0.00002 0.00000 -0.00002 -0.00002 2.07547 R16 2.07629 0.00001 0.00000 -0.00007 -0.00007 2.07622 R17 2.08623 0.00032 0.00000 0.00096 0.00096 2.08719 R18 2.06699 -0.00019 0.00000 -0.00044 -0.00044 2.06655 R19 2.68497 -0.00021 0.00000 -0.00008 -0.00008 2.68489 R20 2.68461 -0.00009 0.00000 -0.00053 -0.00052 2.68408 R21 2.63433 -0.00087 0.00000 -0.00388 -0.00389 2.63044 R22 2.63423 -0.00095 0.00000 -0.00159 -0.00159 2.63265 R23 2.04344 -0.00001 0.00000 0.00026 0.00026 2.04370 R24 2.61463 -0.00031 0.00000 -0.00041 -0.00041 2.61422 R25 2.04357 -0.00001 0.00000 -0.00022 -0.00022 2.04335 A1 2.07754 -0.00002 0.00000 -0.00027 -0.00027 2.07727 A2 2.02353 -0.00002 0.00000 0.00034 0.00034 2.02388 A3 1.73570 0.00001 0.00000 0.00030 0.00030 1.73600 A4 2.10524 0.00006 0.00000 0.00188 0.00187 2.10712 A5 1.69962 -0.00007 0.00000 -0.00248 -0.00248 1.69715 A6 1.64424 0.00004 0.00000 -0.00245 -0.00245 1.64178 A7 2.06893 0.00000 0.00000 0.00052 0.00051 2.06944 A8 2.09672 0.00001 0.00000 -0.00021 -0.00021 2.09651 A9 2.09009 -0.00001 0.00000 0.00007 0.00008 2.09016 A10 2.06927 0.00001 0.00000 -0.00089 -0.00089 2.06838 A11 2.09011 -0.00001 0.00000 0.00033 0.00033 2.09043 A12 2.09644 0.00000 0.00000 0.00060 0.00060 2.09704 A13 2.07769 -0.00002 0.00000 -0.00084 -0.00084 2.07686 A14 2.10656 0.00005 0.00000 -0.00180 -0.00182 2.10474 A15 1.69809 -0.00006 0.00000 0.00286 0.00286 1.70095 A16 2.02341 -0.00002 0.00000 0.00006 0.00005 2.02347 A17 1.73649 0.00001 0.00000 -0.00054 -0.00054 1.73595 A18 1.64176 0.00005 0.00000 0.00392 0.00392 1.64568 A19 1.92312 0.00001 0.00000 -0.00047 -0.00047 1.92266 A20 1.88518 0.00003 0.00000 0.00125 0.00126 1.88643 A21 1.96958 -0.00006 0.00000 -0.00045 -0.00047 1.96910 A22 1.83845 -0.00002 0.00000 -0.00054 -0.00054 1.83791 A23 1.93655 0.00003 0.00000 0.00032 0.00033 1.93688 A24 1.90550 0.00001 0.00000 -0.00009 -0.00008 1.90542 A25 1.96950 -0.00004 0.00000 -0.00028 -0.00030 1.96920 A26 1.92261 0.00001 0.00000 0.00034 0.00034 1.92296 A27 1.88593 0.00002 0.00000 -0.00050 -0.00049 1.88544 A28 1.93669 0.00002 0.00000 -0.00012 -0.00012 1.93658 A29 1.90555 0.00001 0.00000 0.00013 0.00014 1.90569 A30 1.83809 -0.00001 0.00000 0.00047 0.00047 1.83856 A31 1.93196 -0.00020 0.00000 -0.00230 -0.00229 1.92967 A32 1.91450 0.00034 0.00000 0.00359 0.00358 1.91809 A33 1.91416 0.00038 0.00000 0.00390 0.00389 1.91805 A34 1.91435 -0.00025 0.00000 -0.00288 -0.00288 1.91147 A35 1.91477 -0.00029 0.00000 -0.00221 -0.00221 1.91256 A36 1.87317 0.00002 0.00000 -0.00001 -0.00002 1.87315 A37 1.84825 -0.00019 0.00000 -0.00088 -0.00089 1.84736 A38 1.84840 -0.00021 0.00000 -0.00063 -0.00063 1.84776 A39 1.78834 -0.00025 0.00000 -0.00197 -0.00196 1.78638 A40 1.54480 0.00001 0.00000 0.00342 0.00343 1.54823 A41 1.86764 0.00000 0.00000 0.00266 0.00266 1.87029 A42 2.03150 -0.00006 0.00000 -0.00009 -0.00009 2.03140 A43 1.90145 0.00016 0.00000 -0.00014 -0.00014 1.90130 A44 2.22152 0.00000 0.00000 -0.00223 -0.00224 2.21928 A45 1.78680 -0.00023 0.00000 -0.00083 -0.00083 1.78597 A46 1.86880 0.00002 0.00000 -0.00246 -0.00246 1.86633 A47 1.54699 -0.00001 0.00000 -0.00449 -0.00448 1.54251 A48 1.90156 0.00012 0.00000 0.00082 0.00081 1.90237 A49 2.03123 -0.00004 0.00000 0.00175 0.00174 2.03297 A50 2.22052 0.00002 0.00000 0.00180 0.00178 2.22230 D1 -2.98794 0.00001 0.00000 0.00249 0.00249 -2.98545 D2 -0.09645 0.00002 0.00000 0.00420 0.00420 -0.09226 D3 0.58133 0.00000 0.00000 -0.00276 -0.00276 0.57856 D4 -2.81037 0.00001 0.00000 -0.00105 -0.00106 -2.81143 D5 -1.15285 -0.00002 0.00000 0.00125 0.00125 -1.15159 D6 1.73864 -0.00001 0.00000 0.00296 0.00296 1.74160 D7 0.82740 0.00000 0.00000 0.00463 0.00463 0.83203 D8 -1.17228 0.00001 0.00000 0.00483 0.00482 -1.16745 D9 3.00279 0.00000 0.00000 0.00436 0.00436 3.00714 D10 -2.72927 0.00002 0.00000 0.00957 0.00957 -2.71970 D11 1.55424 0.00002 0.00000 0.00976 0.00976 1.56400 D12 -0.55388 0.00002 0.00000 0.00930 0.00930 -0.54458 D13 -0.96401 -0.00002 0.00000 0.00549 0.00549 -0.95852 D14 -2.96369 -0.00002 0.00000 0.00569 0.00569 -2.95800 D15 1.21137 -0.00002 0.00000 0.00522 0.00522 1.21659 D16 1.11074 -0.00006 0.00000 0.00354 0.00354 1.11428 D17 3.10972 -0.00003 0.00000 0.00314 0.00314 3.11286 D18 -0.92661 -0.00001 0.00000 0.00286 0.00286 -0.92375 D19 -1.00419 -0.00002 0.00000 0.00442 0.00442 -0.99977 D20 0.99479 0.00001 0.00000 0.00403 0.00402 0.99881 D21 -3.04154 0.00003 0.00000 0.00374 0.00374 -3.03780 D22 -3.12716 -0.00008 0.00000 0.00339 0.00339 -3.12377 D23 -1.12818 -0.00004 0.00000 0.00300 0.00299 -1.12519 D24 1.11868 -0.00002 0.00000 0.00271 0.00271 1.12139 D25 0.00023 0.00001 0.00000 0.00093 0.00093 0.00115 D26 2.89297 0.00002 0.00000 0.00119 0.00119 2.89416 D27 -2.89223 -0.00001 0.00000 -0.00073 -0.00073 -2.89297 D28 0.00051 0.00000 0.00000 -0.00047 -0.00047 0.00004 D29 2.98676 -0.00001 0.00000 0.00178 0.00178 2.98855 D30 -0.57895 0.00000 0.00000 -0.00509 -0.00509 -0.58404 D31 1.15163 0.00003 0.00000 0.00092 0.00091 1.15255 D32 0.09494 -0.00002 0.00000 0.00156 0.00156 0.09650 D33 2.81241 -0.00001 0.00000 -0.00531 -0.00531 2.80711 D34 -1.74019 0.00002 0.00000 0.00070 0.00069 -1.73949 D35 0.54561 -0.00001 0.00000 0.01140 0.01140 0.55701 D36 2.72075 -0.00001 0.00000 0.01129 0.01128 2.73203 D37 -1.56304 -0.00001 0.00000 0.01175 0.01175 -1.55129 D38 -3.00756 -0.00001 0.00000 0.00454 0.00454 -3.00302 D39 -0.83242 -0.00001 0.00000 0.00443 0.00442 -0.82800 D40 1.16698 -0.00001 0.00000 0.00489 0.00489 1.17187 D41 -1.21656 0.00002 0.00000 0.00595 0.00596 -1.21060 D42 0.95858 0.00002 0.00000 0.00584 0.00584 0.96442 D43 2.95798 0.00002 0.00000 0.00630 0.00631 2.96429 D44 1.00143 0.00004 0.00000 0.00385 0.00384 1.00528 D45 3.03868 -0.00003 0.00000 0.00439 0.00439 3.04306 D46 -0.99765 -0.00002 0.00000 0.00384 0.00385 -0.99380 D47 -1.11343 0.00008 0.00000 0.00408 0.00408 -1.10936 D48 0.92381 0.00001 0.00000 0.00462 0.00462 0.92842 D49 -3.11252 0.00002 0.00000 0.00407 0.00408 -3.10844 D50 3.12501 0.00010 0.00000 0.00323 0.00323 3.12824 D51 -1.12093 0.00002 0.00000 0.00378 0.00377 -1.11716 D52 1.12593 0.00003 0.00000 0.00323 0.00323 1.12916 D53 0.00521 0.00000 0.00000 -0.01264 -0.01264 -0.00743 D54 -2.16221 0.00001 0.00000 -0.01278 -0.01277 -2.17499 D55 2.10264 0.00000 0.00000 -0.01336 -0.01336 2.08928 D56 2.17324 -0.00002 0.00000 -0.01335 -0.01335 2.15989 D57 0.00582 -0.00001 0.00000 -0.01349 -0.01349 -0.00767 D58 -2.01251 -0.00001 0.00000 -0.01407 -0.01408 -2.02659 D59 -2.09129 -0.00002 0.00000 -0.01387 -0.01387 -2.10515 D60 2.02448 0.00000 0.00000 -0.01401 -0.01400 2.01048 D61 0.00614 -0.00001 0.00000 -0.01459 -0.01459 -0.00845 D62 1.78469 0.00036 0.00000 0.00268 0.00269 1.78738 D63 -2.37304 0.00017 0.00000 0.00029 0.00028 -2.37276 D64 -0.29385 -0.00030 0.00000 -0.00397 -0.00398 -0.29783 D65 -1.78456 -0.00032 0.00000 -0.00567 -0.00568 -1.79024 D66 2.37312 -0.00014 0.00000 -0.00391 -0.00390 2.36922 D67 0.29420 0.00031 0.00000 0.00079 0.00079 0.29499 D68 2.15700 0.00015 0.00000 0.00283 0.00282 2.15982 D69 0.18213 0.00019 0.00000 0.00567 0.00567 0.18779 D70 -2.47367 0.00001 0.00000 -0.00229 -0.00229 -2.47596 D71 -2.15727 -0.00015 0.00000 0.00069 0.00070 -2.15657 D72 2.47505 -0.00002 0.00000 -0.00219 -0.00220 2.47285 D73 -0.18302 -0.00020 0.00000 0.00272 0.00271 -0.18031 D74 0.00172 0.00000 0.00000 -0.00463 -0.00463 -0.00291 D75 1.92212 -0.00020 0.00000 -0.00639 -0.00639 1.91573 D76 -1.77257 -0.00001 0.00000 0.00261 0.00261 -1.76996 D77 -1.91985 0.00022 0.00000 -0.00357 -0.00358 -1.92343 D78 0.00055 0.00002 0.00000 -0.00533 -0.00534 -0.00479 D79 2.58905 0.00020 0.00000 0.00366 0.00366 2.59271 D80 1.77256 0.00002 0.00000 0.00115 0.00114 1.77370 D81 -2.59023 -0.00018 0.00000 -0.00061 -0.00062 -2.59085 D82 -0.00173 0.00000 0.00000 0.00839 0.00838 0.00666 Item Value Threshold Converged? Maximum Force 0.000952 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.022773 0.001800 NO RMS Displacement 0.004690 0.001200 NO Predicted change in Energy=-9.977774D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.110817 -1.367335 0.359055 2 1 0 0.973868 -2.446312 0.306219 3 6 0 0.786816 -0.706680 1.529524 4 6 0 0.784118 0.704752 1.529419 5 6 0 1.104538 1.365394 0.357409 6 1 0 0.966302 2.444241 0.304870 7 6 0 2.115146 -0.778342 -0.609448 8 1 0 1.939998 -1.169351 -1.620807 9 1 0 3.113565 -1.140180 -0.327496 10 6 0 2.115776 0.779304 -0.606229 11 1 0 1.948693 1.174298 -1.617323 12 1 0 3.111912 1.139404 -0.314406 13 1 0 0.321780 -1.247070 2.350203 14 1 0 0.317136 1.243725 2.349887 15 6 0 -2.578934 0.002462 0.173387 16 1 0 -3.470223 0.001140 -0.478923 17 1 0 -2.873708 0.004171 1.226479 18 8 0 -1.781860 -1.142738 -0.094604 19 8 0 -1.781793 1.145888 -0.099663 20 6 0 -0.715274 0.691123 -0.872032 21 1 0 -0.387075 1.343279 -1.669890 22 6 0 -0.718333 -0.692258 -0.871494 23 1 0 -0.388545 -1.348976 -1.664689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088916 0.000000 3 C 1.382548 2.134896 0.000000 4 C 2.402088 3.385472 1.411435 0.000000 5 C 2.732737 3.814288 2.401727 1.383013 0.000000 6 H 3.814699 4.890558 3.385306 2.135072 1.088935 7 C 1.514459 2.218802 2.518888 2.923346 2.559638 8 H 2.155596 2.505487 3.386515 3.843468 3.322088 9 H 2.129307 2.585706 3.008356 3.504031 3.283777 10 C 2.559253 3.541343 2.921597 2.517909 1.514828 11 H 3.326860 4.214156 3.845866 3.388022 2.156081 12 H 3.277448 4.220635 3.494879 3.001206 2.128840 13 H 2.145161 2.457900 1.087103 2.167268 3.377708 14 H 3.378014 4.268987 2.167412 1.087075 2.145873 15 C 3.940188 4.317006 3.697332 3.693528 3.931845 16 H 4.853953 5.133850 4.759964 4.756882 4.846553 17 H 4.302312 4.653556 3.741201 3.736613 4.293559 18 O 2.936637 3.074736 3.070186 3.554563 3.850498 19 O 3.859263 4.545582 3.561463 3.071223 2.930530 20 C 3.014537 3.752995 3.158734 2.831135 2.297364 21 H 3.702394 4.485328 3.977009 3.466264 2.517009 22 C 2.305595 2.706891 2.833826 3.158065 3.011144 23 H 2.518722 2.635297 3.463671 3.974325 3.699457 6 7 8 9 10 6 H 0.000000 7 C 3.541308 0.000000 8 H 4.208843 1.098368 0.000000 9 H 4.225955 1.098756 1.746644 0.000000 10 C 2.218875 1.557650 2.203979 2.181214 0.000000 11 H 2.504531 2.203706 2.343667 2.894372 1.098293 12 H 2.586454 2.181362 2.900071 2.279622 1.098690 13 H 4.269025 3.492191 4.288775 3.869827 4.008130 14 H 2.458607 4.009895 4.921690 4.546581 3.491334 15 C 4.306770 4.822538 5.001302 5.827612 4.821990 16 H 5.125020 5.641008 5.651941 6.683697 5.641377 17 H 4.642087 5.373231 5.714539 6.290613 5.371648 18 O 4.536341 3.947722 4.022715 4.900963 4.375795 19 O 3.066169 4.375920 4.639606 5.407638 3.947409 20 C 2.699299 3.199931 3.327537 4.279042 2.844868 21 H 2.635037 3.447741 3.425052 4.497117 2.777355 22 C 3.749593 2.846872 2.802822 3.896153 3.204377 23 H 4.483666 2.776261 2.335874 3.754525 3.452758 11 12 13 14 15 11 H 0.000000 12 H 1.746966 0.000000 13 H 4.924544 4.536545 0.000000 14 H 4.290170 3.862656 2.490800 0.000000 15 C 5.007918 5.823771 3.835883 3.829505 0.000000 16 H 5.660115 6.681857 4.892982 4.887768 1.104494 17 H 5.719436 6.284164 3.611025 3.602780 1.093570 18 O 4.648049 5.404211 3.226960 4.009555 1.420785 19 O 4.027484 4.898419 4.019094 3.227286 1.420357 20 C 2.808138 3.893489 3.900625 3.428119 2.245080 21 H 2.342462 3.757899 4.834618 4.082209 3.162231 22 C 3.339658 4.282068 3.430595 3.898400 2.244159 23 H 3.439743 4.502055 4.078517 4.830828 3.162706 16 17 18 19 20 16 H 0.000000 17 H 1.806720 0.000000 18 O 2.075265 2.062230 0.000000 19 O 2.074869 2.062631 2.288632 0.000000 20 C 2.867116 3.087796 2.259435 1.393136 0.000000 21 H 3.567288 4.045430 3.256874 2.109458 1.081480 22 C 2.864928 3.087417 1.391970 2.259525 1.383385 23 H 3.567295 4.045478 2.109271 3.258035 2.212931 21 22 23 21 H 0.000000 22 C 2.211465 0.000000 23 H 2.692260 1.081294 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.107950 -1.367047 0.283554 2 1 0 0.970789 -2.446037 0.231545 3 6 0 0.817408 -0.710217 1.464909 4 6 0 0.813047 0.701205 1.469047 5 6 0 1.098410 1.365665 0.290156 6 1 0 0.957433 2.444485 0.244849 7 6 0 2.082944 -0.773966 -0.712051 8 1 0 1.878867 -1.162246 -1.719028 9 1 0 3.089578 -1.135365 -0.460370 10 6 0 2.081835 0.783664 -0.704255 11 1 0 1.884903 1.181392 -1.708883 12 1 0 3.085625 1.144168 -0.440511 13 1 0 0.377113 -1.253584 2.297187 14 1 0 0.369532 1.237194 2.304356 15 6 0 -2.587253 -0.001372 0.209485 16 1 0 -3.497165 -0.001917 -0.416587 17 1 0 -2.851225 -0.003105 1.270717 18 8 0 -1.796979 -1.144779 -0.084988 19 8 0 -1.799751 1.143851 -0.083294 20 6 0 -0.755651 0.692686 -0.887739 21 1 0 -0.451602 1.347578 -1.692891 22 6 0 -0.757066 -0.690694 -0.891195 23 1 0 -0.449753 -1.344680 -1.695594 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529097 0.9986113 0.9271096 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 649.0820605466 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoTSblyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001832 0.000178 -0.000719 Ang= -0.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490584718 A.U. after 10 cycles NFock= 10 Conv=0.34D-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 -0.000097970 -0.000054937 -0.000063999 2 1 0.000042815 -0.000008910 0.000033055 3 6 0.000034936 0.000003210 0.000071241 4 6 -0.000027367 0.000041407 -0.000072098 5 6 0.000085829 -0.000026432 0.000087668 6 1 -0.000022518 -0.000004803 -0.000006251 7 6 0.000058250 0.000012395 -0.000011312 8 1 -0.000000982 0.000006904 0.000007271 9 1 -0.000012306 -0.000007025 0.000002905 10 6 -0.000089468 0.000023799 -0.000009976 11 1 -0.000005431 -0.000002717 -0.000004512 12 1 0.000005606 0.000002847 -0.000005002 13 1 -0.000004883 -0.000001144 -0.000006886 14 1 -0.000036304 -0.000006485 -0.000019250 15 6 -0.000127854 -0.000056742 0.000127988 16 1 0.000023563 -0.000019485 -0.000029680 17 1 -0.000030848 0.000026058 0.000029774 18 8 -0.000222238 0.000047893 0.000074367 19 8 0.000174014 -0.000039201 0.000107668 20 6 -0.000139398 -0.000008678 -0.000261310 21 1 0.000040607 0.000004117 0.000023506 22 6 0.000364159 0.000044476 -0.000032928 23 1 -0.000012213 0.000023452 -0.000042239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364159 RMS 0.000079277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000265295 RMS 0.000034214 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 -0.00014 0.00248 0.00402 0.00470 Eigenvalues --- 0.01344 0.01446 0.01500 0.01604 0.02304 Eigenvalues --- 0.02371 0.02528 0.02839 0.03215 0.03500 Eigenvalues --- 0.03608 0.04080 0.04362 0.04645 0.05188 Eigenvalues --- 0.05190 0.05474 0.07200 0.07203 0.07503 Eigenvalues --- 0.07548 0.07945 0.08524 0.09193 0.09440 Eigenvalues --- 0.09555 0.10147 0.10659 0.10958 0.11804 Eigenvalues --- 0.11868 0.12632 0.14564 0.18600 0.18980 Eigenvalues --- 0.23122 0.25514 0.25794 0.25891 0.28657 Eigenvalues --- 0.29169 0.29885 0.30412 0.31510 0.31911 Eigenvalues --- 0.31971 0.32752 0.33970 0.35269 0.35271 Eigenvalues --- 0.35972 0.36064 0.37340 0.38792 0.39096 Eigenvalues --- 0.41530 0.41595 0.43840 Eigenvectors required to have negative eigenvalues: R4 R11 D79 D81 D70 1 -0.56306 -0.56098 -0.17457 0.17423 0.15652 D72 R24 D3 D30 D12 1 -0.15625 0.12375 0.11808 -0.11699 -0.11232 RFO step: Lambda0=1.009336739D-09 Lambda=-1.36162589D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06236752 RMS(Int)= 0.00241309 Iteration 2 RMS(Cart)= 0.00301620 RMS(Int)= 0.00063855 Iteration 3 RMS(Cart)= 0.00000401 RMS(Int)= 0.00063854 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05775 0.00000 0.00000 0.00067 0.00067 2.05843 R2 2.61264 0.00004 0.00000 0.00304 0.00299 2.61563 R3 2.86191 0.00003 0.00000 0.00083 0.00091 2.86282 R4 4.35694 -0.00002 0.00000 -0.01748 -0.01754 4.33941 R5 2.66722 0.00001 0.00000 0.00035 0.00026 2.66749 R6 2.05433 0.00000 0.00000 -0.00049 -0.00049 2.05384 R7 2.61352 -0.00006 0.00000 -0.00351 -0.00354 2.60998 R8 2.05427 0.00000 0.00000 0.00022 0.00022 2.05449 R9 2.05779 0.00000 0.00000 -0.00069 -0.00069 2.05710 R10 2.86261 -0.00003 0.00000 -0.00133 -0.00121 2.86140 R11 4.34139 -0.00003 0.00000 0.00795 0.00790 4.34929 R12 2.07561 -0.00001 0.00000 0.00148 0.00148 2.07709 R13 2.07635 -0.00001 0.00000 -0.00090 -0.00090 2.07545 R14 2.94353 0.00003 0.00000 0.00031 0.00056 2.94409 R15 2.07547 0.00000 0.00000 -0.00181 -0.00181 2.07367 R16 2.07622 0.00001 0.00000 0.00093 0.00093 2.07715 R17 2.08719 0.00000 0.00000 0.00022 0.00022 2.08741 R18 2.06655 0.00004 0.00000 0.00072 0.00072 2.06727 R19 2.68489 0.00000 0.00000 -0.00199 -0.00173 2.68317 R20 2.68408 0.00008 0.00000 0.00209 0.00240 2.68648 R21 2.63044 0.00027 0.00000 0.00917 0.00902 2.63946 R22 2.63265 0.00002 0.00000 0.00261 0.00252 2.63517 R23 2.04370 0.00000 0.00000 -0.00061 -0.00061 2.04310 R24 2.61422 -0.00007 0.00000 -0.00078 -0.00132 2.61290 R25 2.04335 0.00001 0.00000 0.00075 0.00075 2.04410 A1 2.07727 -0.00001 0.00000 -0.00481 -0.00480 2.07247 A2 2.02388 0.00001 0.00000 -0.00639 -0.00534 2.01854 A3 1.73600 0.00004 0.00000 0.01735 0.01761 1.75361 A4 2.10712 -0.00001 0.00000 0.01567 0.01459 2.12171 A5 1.69715 -0.00002 0.00000 -0.00693 -0.00638 1.69077 A6 1.64178 -0.00001 0.00000 -0.02061 -0.02139 1.62039 A7 2.06944 -0.00001 0.00000 0.00102 0.00018 2.06962 A8 2.09651 0.00000 0.00000 -0.00476 -0.00442 2.09209 A9 2.09016 0.00001 0.00000 -0.00006 0.00031 2.09047 A10 2.06838 0.00002 0.00000 -0.00083 -0.00163 2.06675 A11 2.09043 -0.00001 0.00000 -0.00055 -0.00015 2.09028 A12 2.09704 -0.00001 0.00000 0.00303 0.00341 2.10044 A13 2.07686 -0.00001 0.00000 0.00311 0.00310 2.07995 A14 2.10474 0.00002 0.00000 -0.01429 -0.01527 2.08946 A15 1.70095 -0.00001 0.00000 0.00093 0.00146 1.70241 A16 2.02347 0.00000 0.00000 0.00721 0.00822 2.03169 A17 1.73595 -0.00001 0.00000 -0.01395 -0.01376 1.72219 A18 1.64568 -0.00001 0.00000 0.02218 0.02141 1.66708 A19 1.92266 0.00000 0.00000 -0.00840 -0.00733 1.91533 A20 1.88643 0.00000 0.00000 0.01155 0.01266 1.89910 A21 1.96910 -0.00001 0.00000 -0.00274 -0.00627 1.96283 A22 1.83791 0.00000 0.00000 -0.00361 -0.00413 1.83378 A23 1.93688 0.00000 0.00000 0.00090 0.00178 1.93866 A24 1.90542 0.00001 0.00000 0.00272 0.00389 1.90931 A25 1.96920 0.00001 0.00000 0.00230 -0.00131 1.96788 A26 1.92296 0.00000 0.00000 0.00812 0.00936 1.93232 A27 1.88544 -0.00001 0.00000 -0.01109 -0.01010 1.87534 A28 1.93658 0.00000 0.00000 -0.00137 -0.00035 1.93622 A29 1.90569 -0.00001 0.00000 -0.00203 -0.00095 1.90474 A30 1.83856 0.00000 0.00000 0.00373 0.00320 1.84176 A31 1.92967 0.00001 0.00000 0.00211 0.00211 1.93178 A32 1.91809 0.00000 0.00000 -0.00189 -0.00184 1.91625 A33 1.91805 0.00001 0.00000 -0.00116 -0.00110 1.91695 A34 1.91147 0.00005 0.00000 0.00479 0.00471 1.91617 A35 1.91256 0.00003 0.00000 0.00028 0.00020 1.91275 A36 1.87315 -0.00010 0.00000 -0.00428 -0.00425 1.86890 A37 1.84736 0.00005 0.00000 0.00340 0.00294 1.85031 A38 1.84776 0.00010 0.00000 -0.00085 -0.00116 1.84660 A39 1.78638 -0.00007 0.00000 -0.03300 -0.03240 1.75398 A40 1.54823 0.00000 0.00000 0.00727 0.00779 1.55602 A41 1.87029 0.00000 0.00000 -0.00440 -0.00559 1.86471 A42 2.03140 0.00002 0.00000 0.00378 0.00374 2.03514 A43 1.90130 0.00000 0.00000 0.00400 0.00412 1.90543 A44 2.21928 0.00001 0.00000 0.00671 0.00624 2.22551 A45 1.78597 0.00000 0.00000 0.01761 0.01827 1.80424 A46 1.86633 0.00002 0.00000 0.00522 0.00401 1.87034 A47 1.54251 0.00002 0.00000 -0.00043 0.00011 1.54263 A48 1.90237 -0.00005 0.00000 -0.00796 -0.00765 1.89473 A49 2.03297 0.00005 0.00000 0.00028 0.00020 2.03317 A50 2.22230 -0.00002 0.00000 -0.00307 -0.00350 2.21880 D1 -2.98545 0.00000 0.00000 0.00175 0.00153 -2.98392 D2 -0.09226 -0.00002 0.00000 -0.01538 -0.01549 -0.10775 D3 0.57856 0.00000 0.00000 -0.00861 -0.00927 0.56929 D4 -2.81143 -0.00002 0.00000 -0.02573 -0.02629 -2.83772 D5 -1.15159 0.00003 0.00000 0.01660 0.01703 -1.13457 D6 1.74160 0.00001 0.00000 -0.00052 0.00001 1.74161 D7 0.83203 0.00002 0.00000 0.11153 0.11171 0.94375 D8 -1.16745 0.00002 0.00000 0.11386 0.11355 -1.05390 D9 3.00714 0.00001 0.00000 0.10427 0.10396 3.11110 D10 -2.71970 0.00001 0.00000 0.12174 0.12214 -2.59756 D11 1.56400 0.00001 0.00000 0.12407 0.12397 1.68797 D12 -0.54458 0.00001 0.00000 0.11448 0.11438 -0.43020 D13 -0.95852 -0.00002 0.00000 0.10374 0.10374 -0.85478 D14 -2.95800 -0.00002 0.00000 0.10608 0.10557 -2.85243 D15 1.21659 -0.00002 0.00000 0.09648 0.09598 1.31258 D16 1.11428 0.00004 0.00000 0.05551 0.05575 1.17003 D17 3.11286 -0.00001 0.00000 0.05628 0.05684 -3.11348 D18 -0.92375 -0.00001 0.00000 0.05393 0.05399 -0.86977 D19 -0.99977 0.00004 0.00000 0.05809 0.05815 -0.94162 D20 0.99881 0.00000 0.00000 0.05886 0.05924 1.05805 D21 -3.03780 -0.00001 0.00000 0.05651 0.05638 -2.98142 D22 -3.12377 0.00006 0.00000 0.04720 0.04816 -3.07561 D23 -1.12519 0.00001 0.00000 0.04797 0.04925 -1.07594 D24 1.12139 0.00000 0.00000 0.04562 0.04639 1.16778 D25 0.00115 -0.00002 0.00000 -0.04461 -0.04462 -0.04347 D26 2.89416 -0.00002 0.00000 -0.03684 -0.03680 2.85737 D27 -2.89297 0.00000 0.00000 -0.02687 -0.02693 -2.91990 D28 0.00004 -0.00001 0.00000 -0.01910 -0.01910 -0.01906 D29 2.98855 -0.00001 0.00000 0.00419 0.00433 2.99287 D30 -0.58404 0.00003 0.00000 -0.00437 -0.00377 -0.58780 D31 1.15255 0.00002 0.00000 0.01917 0.01878 1.17133 D32 0.09650 0.00000 0.00000 -0.00308 -0.00302 0.09349 D33 2.80711 0.00003 0.00000 -0.01164 -0.01111 2.79600 D34 -1.73949 0.00002 0.00000 0.01190 0.01143 -1.72806 D35 0.55701 -0.00002 0.00000 0.11058 0.11053 0.66754 D36 2.73203 -0.00002 0.00000 0.11669 0.11629 2.84832 D37 -1.55129 -0.00002 0.00000 0.11925 0.11937 -1.43192 D38 -3.00302 0.00001 0.00000 0.10151 0.10164 -2.90137 D39 -0.82800 0.00001 0.00000 0.10762 0.10741 -0.72059 D40 1.17187 0.00001 0.00000 0.11019 0.11048 1.28235 D41 -1.21060 -0.00001 0.00000 0.09856 0.09889 -1.11171 D42 0.96442 0.00000 0.00000 0.10467 0.10466 1.06908 D43 2.96429 0.00000 0.00000 0.10724 0.10773 3.07202 D44 1.00528 -0.00003 0.00000 0.04517 0.04519 1.05047 D45 3.04306 -0.00001 0.00000 0.04794 0.04808 3.09114 D46 -0.99380 0.00000 0.00000 0.05689 0.05645 -0.93736 D47 -1.10936 -0.00001 0.00000 0.04520 0.04502 -1.06434 D48 0.92842 0.00000 0.00000 0.04797 0.04790 0.97633 D49 -3.10844 0.00002 0.00000 0.05692 0.05627 -3.05217 D50 3.12824 -0.00001 0.00000 0.03514 0.03422 -3.12072 D51 -1.11716 0.00000 0.00000 0.03791 0.03711 -1.08005 D52 1.12916 0.00001 0.00000 0.04687 0.04548 1.17464 D53 -0.00743 0.00001 0.00000 -0.15256 -0.15237 -0.15980 D54 -2.17499 0.00000 0.00000 -0.16394 -0.16347 -2.33845 D55 2.08928 0.00001 0.00000 -0.16647 -0.16658 1.92269 D56 2.15989 0.00000 0.00000 -0.16500 -0.16529 1.99459 D57 -0.00767 0.00000 0.00000 -0.17637 -0.17639 -0.18406 D58 -2.02659 0.00000 0.00000 -0.17891 -0.17951 -2.20610 D59 -2.10515 0.00001 0.00000 -0.16726 -0.16698 -2.27214 D60 2.01048 0.00000 0.00000 -0.17863 -0.17808 1.83239 D61 -0.00845 0.00001 0.00000 -0.18117 -0.18120 -0.18964 D62 1.78738 -0.00001 0.00000 -0.02410 -0.02414 1.76324 D63 -2.37276 0.00003 0.00000 -0.01961 -0.01966 -2.39242 D64 -0.29783 0.00004 0.00000 -0.01910 -0.01930 -0.31713 D65 -1.79024 0.00007 0.00000 0.01759 0.01761 -1.77263 D66 2.36922 0.00004 0.00000 0.01553 0.01557 2.38479 D67 0.29499 0.00001 0.00000 0.01212 0.01229 0.30728 D68 2.15982 -0.00004 0.00000 0.02941 0.02856 2.18838 D69 0.18779 -0.00005 0.00000 0.01837 0.01850 0.20629 D70 -2.47596 0.00000 0.00000 0.03808 0.03822 -2.43775 D71 -2.15657 -0.00002 0.00000 0.01735 0.01806 -2.13851 D72 2.47285 0.00001 0.00000 0.02507 0.02496 2.49782 D73 -0.18031 -0.00005 0.00000 -0.00148 -0.00156 -0.18187 D74 -0.00291 -0.00001 0.00000 -0.06776 -0.06775 -0.07066 D75 1.91573 -0.00002 0.00000 -0.04862 -0.04831 1.86742 D76 -1.76996 -0.00005 0.00000 -0.07014 -0.06963 -1.83958 D77 -1.92343 0.00007 0.00000 -0.02951 -0.02980 -1.95322 D78 -0.00479 0.00006 0.00000 -0.01036 -0.01035 -0.01514 D79 2.59271 0.00003 0.00000 -0.03189 -0.03167 2.56104 D80 1.77370 0.00000 0.00000 -0.05853 -0.05903 1.71467 D81 -2.59085 -0.00001 0.00000 -0.03938 -0.03958 -2.63043 D82 0.00666 -0.00004 0.00000 -0.06091 -0.06090 -0.05425 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.299890 0.001800 NO RMS Displacement 0.062342 0.001200 NO Predicted change in Energy=-4.520087D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.137437 -1.364932 0.356816 2 1 0 1.037444 -2.448912 0.318052 3 6 0 0.811320 -0.707960 1.530636 4 6 0 0.754988 0.702461 1.521874 5 6 0 1.079101 1.365930 0.354695 6 1 0 0.906882 2.438774 0.288834 7 6 0 2.088158 -0.757413 -0.654172 8 1 0 1.811829 -1.084078 -1.666627 9 1 0 3.093085 -1.167440 -0.486191 10 6 0 2.141493 0.796889 -0.561974 11 1 0 2.077947 1.251250 -1.558801 12 1 0 3.119166 1.100732 -0.161930 13 1 0 0.368999 -1.260665 2.355317 14 1 0 0.253829 1.227632 2.331205 15 6 0 -2.575176 0.031540 0.178717 16 1 0 -3.459163 -0.003571 -0.482721 17 1 0 -2.879646 0.096506 1.227432 18 8 0 -1.779684 -1.127665 -0.019954 19 8 0 -1.768229 1.153721 -0.153799 20 6 0 -0.708009 0.649448 -0.906253 21 1 0 -0.357991 1.265244 -1.723069 22 6 0 -0.718754 -0.731487 -0.837490 23 1 0 -0.420307 -1.426063 -1.611150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089272 0.000000 3 C 1.384131 2.133637 0.000000 4 C 2.403693 3.385280 1.411573 0.000000 5 C 2.731486 3.815246 2.399076 1.381140 0.000000 6 H 3.811293 4.889517 3.384249 2.135004 1.088572 7 C 1.514940 2.215939 2.531036 2.940025 2.558241 8 H 2.151279 2.530097 3.371197 3.804625 3.259628 9 H 2.138743 2.552379 3.079800 3.604935 3.343828 10 C 2.554559 3.539575 2.900508 2.504742 1.514188 11 H 3.376175 4.277432 3.871365 3.397344 2.161553 12 H 3.205596 4.142936 3.385602 2.929702 2.121108 13 H 2.143683 2.451367 1.086844 2.167367 3.377239 14 H 3.376442 4.264248 2.167539 1.087190 2.146344 15 C 3.970560 4.384413 3.720605 3.652971 3.894266 16 H 4.866915 5.180773 4.773551 4.719740 4.813797 17 H 4.362423 4.759172 3.789766 3.696544 4.247916 18 O 2.950906 3.129881 3.048571 3.485851 3.811959 19 O 3.879077 4.590579 3.599618 3.062375 2.900154 20 C 3.009775 3.761033 3.176373 2.835308 2.301543 21 H 3.671519 4.461880 3.980882 3.476363 2.528334 22 C 2.296315 2.714601 2.819521 3.129652 3.008779 23 H 2.510616 2.625467 3.450130 3.965825 3.729343 6 7 8 9 10 6 H 0.000000 7 C 3.535574 0.000000 8 H 4.129557 1.099151 0.000000 9 H 4.287764 1.098280 1.744132 0.000000 10 C 2.223493 1.557948 2.206122 2.184001 0.000000 11 H 2.489047 2.202995 2.352914 2.833913 1.097336 12 H 2.624451 2.181280 2.957471 2.291381 1.099182 13 H 4.271478 3.502256 4.276561 3.937450 3.985706 14 H 2.462646 4.027113 4.873810 4.662131 3.481278 15 C 4.234576 4.802378 4.888324 5.831710 4.835426 16 H 5.061886 5.600932 5.509309 6.654815 5.658123 17 H 4.550272 5.380398 5.637312 6.340945 5.376276 18 O 4.475765 3.936942 3.951252 4.895185 4.401513 19 O 3.000585 4.332958 4.484775 5.397282 3.947134 20 C 2.690315 3.140279 3.151645 4.233894 2.874009 21 H 2.650439 3.349228 3.198534 4.399744 2.795518 22 C 3.736556 2.813011 2.686194 3.852737 3.254667 23 H 4.506477 2.766820 2.258863 3.698154 3.550367 11 12 13 14 15 11 H 0.000000 12 H 1.748726 0.000000 13 H 4.954851 4.413179 0.000000 14 H 4.296523 3.800261 2.491078 0.000000 15 C 5.114510 5.803856 3.882724 3.750615 0.000000 16 H 5.778590 6.678084 4.928445 4.818750 1.104611 17 H 5.802952 6.238954 3.696989 3.509476 1.093950 18 O 4.786293 5.383739 3.205689 3.900070 1.419871 19 O 4.095926 4.887690 4.085666 3.204595 1.421626 20 C 2.923959 3.924913 3.930181 3.426451 2.246170 21 H 2.441510 3.815081 4.852007 4.100351 3.170919 22 C 3.503295 4.306163 3.414272 3.850285 2.249709 23 H 3.662243 4.583972 4.047619 4.799867 3.157798 16 17 18 19 20 16 H 0.000000 17 H 1.808446 0.000000 18 O 2.073256 2.065063 0.000000 19 O 2.075276 2.064158 2.285337 0.000000 20 C 2.859136 3.094246 2.256578 1.394469 0.000000 21 H 3.572901 4.053412 3.263101 2.112775 1.081160 22 C 2.857545 3.101440 1.396744 2.263370 1.382688 23 H 3.539983 4.052667 2.113966 3.255158 2.210746 21 22 23 21 H 0.000000 22 C 2.213896 0.000000 23 H 2.694354 1.081691 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.135253 -1.369973 0.246248 2 1 0 1.038313 -2.452757 0.177711 3 6 0 0.837097 -0.749689 1.447151 4 6 0 0.775328 0.660103 1.481961 5 6 0 1.066755 1.359454 0.327178 6 1 0 0.888917 2.433001 0.297828 7 6 0 2.057312 -0.728390 -0.770228 8 1 0 1.756164 -1.026016 -1.784556 9 1 0 3.067752 -1.138732 -0.640428 10 6 0 2.107244 0.822703 -0.633055 11 1 0 2.016314 1.306238 -1.613909 12 1 0 3.093780 1.118880 -0.249355 13 1 0 0.418254 -1.328663 2.266046 14 1 0 0.293274 1.158709 2.319218 15 6 0 -2.585873 0.014549 0.205330 16 1 0 -3.486495 -0.004820 -0.433942 17 1 0 -2.863421 0.046916 1.262990 18 8 0 -1.791479 -1.134658 -0.048232 19 8 0 -1.791941 1.149728 -0.114139 20 6 0 -0.749626 0.672820 -0.908295 21 1 0 -0.423086 1.314211 -1.715076 22 6 0 -0.753472 -0.709584 -0.880547 23 1 0 -0.472513 -1.379488 -1.682013 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9562375 1.0016809 0.9302333 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 649.5648388674 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoTSblyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.009648 0.001161 -0.001721 Ang= -1.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490290437 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000383692 -0.000284306 0.000804611 2 1 -0.000466580 0.000086605 -0.000253975 3 6 -0.000008575 -0.000051699 -0.000981724 4 6 -0.000412873 -0.000481436 0.000980258 5 6 0.000169812 0.000587114 -0.000859999 6 1 0.000271580 0.000088792 0.000108921 7 6 -0.000173138 0.000949736 -0.000032848 8 1 0.000405154 0.000109794 -0.000112846 9 1 0.000172763 0.000328278 0.000563075 10 6 0.000517189 -0.000834231 -0.000050417 11 1 -0.000366366 -0.000143663 -0.000161156 12 1 0.000140758 -0.000215738 -0.000321203 13 1 0.000178613 -0.000064157 0.000173188 14 1 0.000124264 -0.000052824 0.000035347 15 6 0.001432170 0.000431626 -0.001560291 16 1 -0.000193511 0.000229489 0.000272290 17 1 0.000341512 -0.000277577 -0.000271240 18 8 0.001698592 -0.000532427 -0.000684188 19 8 -0.000481785 0.000124006 -0.000644244 20 6 0.000245177 0.000717143 0.001949546 21 1 -0.000620422 -0.000026755 -0.000172519 22 6 -0.003651839 -0.000506337 0.000803798 23 1 0.000293811 -0.000181433 0.000415616 ------------------------------------------------------------------- Cartesian Forces: Max 0.003651839 RMS 0.000726353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002536096 RMS 0.000362370 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 --- -0.03892 0.00058 0.00273 0.00405 0.00477 Eigenvalues --- 0.01344 0.01447 0.01500 0.01604 0.02304 Eigenvalues --- 0.02372 0.02528 0.02839 0.03216 0.03504 Eigenvalues --- 0.03604 0.04078 0.04362 0.04644 0.05186 Eigenvalues --- 0.05189 0.05473 0.07195 0.07204 0.07503 Eigenvalues --- 0.07548 0.07945 0.08523 0.09180 0.09436 Eigenvalues --- 0.09564 0.10143 0.10658 0.10960 0.11797 Eigenvalues --- 0.11862 0.12623 0.14545 0.18531 0.18973 Eigenvalues --- 0.23086 0.25500 0.25761 0.25824 0.28628 Eigenvalues --- 0.29120 0.29882 0.30408 0.31505 0.31907 Eigenvalues --- 0.31959 0.32753 0.33971 0.35269 0.35271 Eigenvalues --- 0.35972 0.36064 0.37368 0.38792 0.39104 Eigenvalues --- 0.41504 0.41569 0.43833 Eigenvectors required to have negative eigenvalues: R4 R11 D81 D79 D70 1 0.56248 0.56133 -0.17485 0.17417 -0.15639 D72 R24 D3 D30 D76 1 0.15635 -0.12362 -0.11931 0.11585 0.11314 RFO step: Lambda0=7.553568744D-07 Lambda=-4.52713984D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03898582 RMS(Int)= 0.00097199 Iteration 2 RMS(Cart)= 0.00120667 RMS(Int)= 0.00025848 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00025848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05843 -0.00003 0.00000 -0.00057 -0.00057 2.05786 R2 2.61563 -0.00058 0.00000 -0.00297 -0.00302 2.61261 R3 2.86282 0.00033 0.00000 -0.00079 -0.00073 2.86210 R4 4.33941 0.00038 0.00000 0.02974 0.02970 4.36911 R5 2.66749 -0.00004 0.00000 -0.00012 -0.00024 2.66725 R6 2.05384 0.00009 0.00000 0.00052 0.00052 2.05435 R7 2.60998 0.00095 0.00000 0.00433 0.00426 2.61424 R8 2.05449 -0.00006 0.00000 -0.00031 -0.00031 2.05419 R9 2.05710 0.00004 0.00000 0.00052 0.00052 2.05763 R10 2.86140 0.00036 0.00000 0.00136 0.00146 2.86286 R11 4.34929 0.00034 0.00000 -0.02388 -0.02389 4.32540 R12 2.07709 -0.00003 0.00000 -0.00101 -0.00101 2.07608 R13 2.07545 0.00012 0.00000 0.00084 0.00084 2.07628 R14 2.94409 -0.00111 0.00000 -0.00198 -0.00178 2.94231 R15 2.07367 0.00011 0.00000 0.00127 0.00127 2.07493 R16 2.07715 -0.00005 0.00000 -0.00080 -0.00080 2.07635 R17 2.08741 -0.00001 0.00000 -0.00011 -0.00011 2.08730 R18 2.06727 -0.00037 0.00000 -0.00076 -0.00076 2.06651 R19 2.68317 -0.00009 0.00000 0.00224 0.00231 2.68547 R20 2.68648 -0.00077 0.00000 -0.00352 -0.00344 2.68305 R21 2.63946 -0.00254 0.00000 -0.00993 -0.00998 2.62949 R22 2.63517 -0.00113 0.00000 -0.00021 -0.00022 2.63495 R23 2.04310 -0.00008 0.00000 0.00080 0.00080 2.04390 R24 2.61290 0.00087 0.00000 0.00194 0.00177 2.61468 R25 2.04410 -0.00010 0.00000 -0.00086 -0.00086 2.04324 A1 2.07247 0.00008 0.00000 0.00438 0.00431 2.07678 A2 2.01854 0.00011 0.00000 0.00370 0.00416 2.02270 A3 1.75361 -0.00025 0.00000 -0.01165 -0.01154 1.74208 A4 2.12171 -0.00019 0.00000 -0.00855 -0.00890 2.11281 A5 1.69077 -0.00001 0.00000 -0.00079 -0.00053 1.69024 A6 1.62039 0.00024 0.00000 0.01303 0.01262 1.63301 A7 2.06962 0.00024 0.00000 0.00171 0.00138 2.07100 A8 2.09209 -0.00008 0.00000 0.00249 0.00260 2.09469 A9 2.09047 -0.00010 0.00000 -0.00069 -0.00057 2.08990 A10 2.06675 -0.00026 0.00000 0.00045 0.00013 2.06688 A11 2.09028 0.00009 0.00000 0.00005 0.00020 2.09049 A12 2.10044 0.00018 0.00000 -0.00195 -0.00180 2.09864 A13 2.07995 0.00012 0.00000 -0.00260 -0.00263 2.07732 A14 2.08946 -0.00019 0.00000 0.00876 0.00838 2.09784 A15 1.70241 -0.00016 0.00000 0.00199 0.00222 1.70463 A16 2.03169 0.00001 0.00000 -0.00648 -0.00605 2.02564 A17 1.72219 0.00003 0.00000 0.00881 0.00888 1.73107 A18 1.66708 0.00025 0.00000 -0.00999 -0.01032 1.65676 A19 1.91533 0.00006 0.00000 0.00484 0.00525 1.92057 A20 1.89910 -0.00009 0.00000 -0.00946 -0.00902 1.89008 A21 1.96283 0.00039 0.00000 0.00707 0.00569 1.96852 A22 1.83378 0.00016 0.00000 0.00314 0.00294 1.83672 A23 1.93866 -0.00029 0.00000 -0.00197 -0.00162 1.93703 A24 1.90931 -0.00025 0.00000 -0.00419 -0.00375 1.90556 A25 1.96788 -0.00003 0.00000 0.00274 0.00137 1.96926 A26 1.93232 0.00005 0.00000 -0.00688 -0.00640 1.92592 A27 1.87534 0.00018 0.00000 0.00635 0.00671 1.88204 A28 1.93622 -0.00005 0.00000 -0.00058 -0.00021 1.93602 A29 1.90474 -0.00020 0.00000 -0.00055 -0.00015 1.90459 A30 1.84176 0.00005 0.00000 -0.00098 -0.00118 1.84059 A31 1.93178 -0.00003 0.00000 -0.00155 -0.00155 1.93022 A32 1.91625 0.00011 0.00000 0.00182 0.00184 1.91808 A33 1.91695 -0.00016 0.00000 0.00095 0.00097 1.91792 A34 1.91617 -0.00071 0.00000 -0.00546 -0.00549 1.91068 A35 1.91275 -0.00037 0.00000 0.00102 0.00100 1.91375 A36 1.86890 0.00120 0.00000 0.00337 0.00337 1.87227 A37 1.85031 -0.00086 0.00000 -0.00342 -0.00356 1.84675 A38 1.84660 -0.00102 0.00000 0.00070 0.00064 1.84724 A39 1.75398 0.00038 0.00000 0.02191 0.02212 1.77610 A40 1.55602 0.00005 0.00000 0.00180 0.00205 1.55807 A41 1.86471 -0.00003 0.00000 0.00958 0.00915 1.87385 A42 2.03514 -0.00021 0.00000 -0.00403 -0.00424 2.03090 A43 1.90543 0.00011 0.00000 -0.00442 -0.00443 1.90100 A44 2.22551 -0.00010 0.00000 -0.00770 -0.00804 2.21748 A45 1.80424 -0.00006 0.00000 -0.01262 -0.01239 1.79184 A46 1.87034 -0.00021 0.00000 -0.00722 -0.00766 1.86268 A47 1.54263 -0.00010 0.00000 -0.00714 -0.00689 1.53574 A48 1.89473 0.00050 0.00000 0.00665 0.00680 1.90153 A49 2.03317 -0.00034 0.00000 0.00189 0.00172 2.03489 A50 2.21880 0.00000 0.00000 0.00586 0.00550 2.22430 D1 -2.98392 0.00000 0.00000 0.00182 0.00175 -2.98218 D2 -0.10775 0.00019 0.00000 0.01643 0.01640 -0.09135 D3 0.56929 -0.00003 0.00000 0.00217 0.00189 0.57118 D4 -2.83772 0.00017 0.00000 0.01678 0.01654 -2.82118 D5 -1.13457 -0.00027 0.00000 -0.01111 -0.01094 -1.14550 D6 1.74161 -0.00008 0.00000 0.00351 0.00372 1.74533 D7 0.94375 -0.00011 0.00000 -0.07490 -0.07484 0.86891 D8 -1.05390 -0.00028 0.00000 -0.07604 -0.07617 -1.13007 D9 3.11110 -0.00016 0.00000 -0.06880 -0.06889 3.04221 D10 -2.59756 -0.00009 0.00000 -0.07497 -0.07482 -2.67238 D11 1.68797 -0.00026 0.00000 -0.07611 -0.07615 1.61182 D12 -0.43020 -0.00014 0.00000 -0.06887 -0.06888 -0.49908 D13 -0.85478 0.00002 0.00000 -0.06901 -0.06899 -0.92377 D14 -2.85243 -0.00015 0.00000 -0.07015 -0.07032 -2.92275 D15 1.31258 -0.00002 0.00000 -0.06291 -0.06305 1.24953 D16 1.17003 -0.00031 0.00000 -0.03269 -0.03260 1.13743 D17 -3.11348 0.00015 0.00000 -0.03380 -0.03348 3.13623 D18 -0.86977 0.00007 0.00000 -0.03172 -0.03168 -0.90145 D19 -0.94162 -0.00033 0.00000 -0.03412 -0.03410 -0.97572 D20 1.05805 0.00013 0.00000 -0.03523 -0.03498 1.02308 D21 -2.98142 0.00005 0.00000 -0.03315 -0.03318 -3.01460 D22 -3.07561 -0.00018 0.00000 -0.02760 -0.02720 -3.10281 D23 -1.07594 0.00028 0.00000 -0.02870 -0.02808 -1.10402 D24 1.16778 0.00020 0.00000 -0.02662 -0.02628 1.14150 D25 -0.04347 0.00006 0.00000 0.03286 0.03283 -0.01064 D26 2.85737 0.00016 0.00000 0.02592 0.02593 2.88330 D27 -2.91990 -0.00013 0.00000 0.01776 0.01773 -2.90217 D28 -0.01906 -0.00004 0.00000 0.01083 0.01083 -0.00823 D29 2.99287 0.00010 0.00000 -0.00021 -0.00013 2.99274 D30 -0.58780 -0.00003 0.00000 -0.00265 -0.00243 -0.59023 D31 1.17133 0.00012 0.00000 -0.01108 -0.01120 1.16012 D32 0.09349 0.00002 0.00000 0.00649 0.00651 0.10000 D33 2.79600 -0.00011 0.00000 0.00404 0.00422 2.80021 D34 -1.72806 0.00004 0.00000 -0.00439 -0.00456 -1.73262 D35 0.66754 -0.00008 0.00000 -0.06588 -0.06584 0.60169 D36 2.84832 -0.00013 0.00000 -0.06992 -0.07004 2.77829 D37 -1.43192 0.00006 0.00000 -0.07111 -0.07103 -1.50295 D38 -2.90137 -0.00018 0.00000 -0.06745 -0.06738 -2.96875 D39 -0.72059 -0.00023 0.00000 -0.07149 -0.07157 -0.79216 D40 1.28235 -0.00003 0.00000 -0.07267 -0.07256 1.20979 D41 -1.11171 0.00000 0.00000 -0.06410 -0.06397 -1.17568 D42 1.06908 -0.00005 0.00000 -0.06814 -0.06816 1.00092 D43 3.07202 0.00014 0.00000 -0.06932 -0.06916 3.00286 D44 1.05047 0.00022 0.00000 -0.02544 -0.02539 1.02508 D45 3.09114 0.00004 0.00000 -0.02750 -0.02743 3.06371 D46 -0.93736 -0.00005 0.00000 -0.03287 -0.03314 -0.97049 D47 -1.06434 0.00012 0.00000 -0.02543 -0.02546 -1.08981 D48 0.97633 -0.00006 0.00000 -0.02748 -0.02750 0.94882 D49 -3.05217 -0.00015 0.00000 -0.03285 -0.03321 -3.08538 D50 -3.12072 0.00005 0.00000 -0.01819 -0.01856 -3.13928 D51 -1.08005 -0.00013 0.00000 -0.02025 -0.02060 -1.10065 D52 1.17464 -0.00022 0.00000 -0.02562 -0.02631 1.14833 D53 -0.15980 0.00008 0.00000 0.09293 0.09301 -0.06679 D54 -2.33845 0.00008 0.00000 0.10041 0.10059 -2.23786 D55 1.92269 0.00016 0.00000 0.10226 0.10222 2.02491 D56 1.99459 0.00024 0.00000 0.10299 0.10288 2.09747 D57 -0.18406 0.00024 0.00000 0.11046 0.11046 -0.07360 D58 -2.20610 0.00031 0.00000 0.11231 0.11209 -2.09401 D59 -2.27214 0.00011 0.00000 0.10317 0.10329 -2.16885 D60 1.83239 0.00011 0.00000 0.11065 0.11087 1.94327 D61 -0.18964 0.00019 0.00000 0.11250 0.11250 -0.07714 D62 1.76324 0.00019 0.00000 0.01129 0.01128 1.77452 D63 -2.39242 -0.00023 0.00000 0.00700 0.00699 -2.38543 D64 -0.31713 -0.00037 0.00000 0.00717 0.00712 -0.31001 D65 -1.77263 -0.00059 0.00000 -0.01264 -0.01263 -1.78526 D66 2.38479 -0.00021 0.00000 -0.01198 -0.01197 2.37282 D67 0.30728 0.00015 0.00000 -0.00796 -0.00790 0.29938 D68 2.18838 0.00016 0.00000 -0.01476 -0.01506 2.17332 D69 0.20629 0.00022 0.00000 -0.00336 -0.00331 0.20299 D70 -2.43775 -0.00008 0.00000 -0.02902 -0.02895 -2.46670 D71 -2.13851 0.00000 0.00000 -0.01247 -0.01223 -2.15074 D72 2.49782 -0.00021 0.00000 -0.02493 -0.02498 2.47284 D73 -0.18187 0.00018 0.00000 0.00655 0.00649 -0.17538 D74 -0.07066 0.00011 0.00000 0.04002 0.04003 -0.03063 D75 1.86742 0.00017 0.00000 0.02510 0.02522 1.89264 D76 -1.83958 0.00042 0.00000 0.05286 0.05312 -1.78646 D77 -1.95322 -0.00036 0.00000 0.01245 0.01235 -1.94087 D78 -0.01514 -0.00029 0.00000 -0.00247 -0.00247 -0.01761 D79 2.56104 -0.00005 0.00000 0.02529 0.02544 2.58647 D80 1.71467 0.00011 0.00000 0.04692 0.04667 1.76134 D81 -2.63043 0.00018 0.00000 0.03200 0.03185 -2.59858 D82 -0.05425 0.00042 0.00000 0.05976 0.05975 0.00550 Item Value Threshold Converged? Maximum Force 0.002536 0.000450 NO RMS Force 0.000362 0.000300 NO Maximum Displacement 0.191514 0.001800 NO RMS Displacement 0.038945 0.001200 NO Predicted change in Energy=-2.771520D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.125750 -1.369434 0.359706 2 1 0 1.002339 -2.450284 0.310839 3 6 0 0.797312 -0.709717 1.529449 4 6 0 0.771947 0.701499 1.526504 5 6 0 1.090019 1.363350 0.354087 6 1 0 0.939174 2.440229 0.297778 7 6 0 2.107769 -0.770666 -0.625684 8 1 0 1.896380 -1.139074 -1.638872 9 1 0 3.111259 -1.147755 -0.384846 10 6 0 2.124128 0.785856 -0.590486 11 1 0 1.995447 1.202277 -1.598282 12 1 0 3.113349 1.128001 -0.256356 13 1 0 0.342939 -1.255578 2.352495 14 1 0 0.291626 1.234488 2.343110 15 6 0 -2.578116 0.018042 0.174787 16 1 0 -3.466026 0.005028 -0.482086 17 1 0 -2.877805 0.042172 1.226193 18 8 0 -1.782374 -1.134755 -0.064697 19 8 0 -1.776327 1.152287 -0.119284 20 6 0 -0.710105 0.677229 -0.881984 21 1 0 -0.378477 1.312503 -1.692090 22 6 0 -0.723508 -0.706146 -0.859223 23 1 0 -0.401979 -1.379615 -1.641610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088970 0.000000 3 C 1.382532 2.134624 0.000000 4 C 2.403197 3.385950 1.411448 0.000000 5 C 2.733024 3.814887 2.400992 1.383394 0.000000 6 H 3.814732 4.890939 3.385159 2.135630 1.088850 7 C 1.514555 2.218145 2.523016 2.929779 2.559256 8 H 2.154356 2.513952 3.380910 3.830361 3.299125 9 H 2.132075 2.574510 3.034922 3.541946 3.307126 10 C 2.558299 3.541666 2.913984 2.513395 1.514958 11 H 3.347206 4.239365 3.856677 3.392937 2.158122 12 H 3.250733 4.193113 3.454032 2.973661 2.126475 13 H 2.144053 2.455706 1.087117 2.167131 3.377950 14 H 3.377878 4.267644 2.167417 1.087028 2.147149 15 C 3.959535 4.350955 3.709213 3.676572 3.911166 16 H 4.866433 5.159803 4.767933 4.741300 4.827191 17 H 4.332653 4.701673 3.763481 3.720966 4.271968 18 O 2.948284 3.102623 3.062146 3.525380 3.829693 19 O 3.874347 4.569958 3.578967 3.066844 2.912828 20 C 3.016784 3.759871 3.164006 2.828053 2.288903 21 H 3.696668 4.480731 3.981227 3.472197 2.519108 22 C 2.312033 2.718384 2.831724 3.147944 3.007294 23 H 2.517802 2.632584 3.455818 3.968134 3.705769 6 7 8 9 10 6 H 0.000000 7 C 3.539526 0.000000 8 H 4.180701 1.098616 0.000000 9 H 4.249419 1.098723 1.746020 0.000000 10 C 2.220378 1.557005 2.203709 2.180726 0.000000 11 H 2.498656 2.202514 2.343797 2.870560 1.098007 12 H 2.599240 2.180030 2.920957 2.279382 1.098757 13 H 4.270404 3.495614 4.284596 3.894645 4.000153 14 H 2.460999 4.016560 4.905630 4.589898 3.487882 15 C 4.272405 4.818748 4.964816 5.834489 4.825586 16 H 5.093543 5.629344 5.603795 6.678251 5.645464 17 H 4.602386 5.380158 5.691817 6.315082 5.373334 18 O 4.507629 3.947211 4.001409 4.904111 4.384741 19 O 3.034252 4.363530 4.587838 5.408255 3.945865 20 C 2.687030 3.178443 3.265823 4.263864 2.851253 21 H 2.639611 3.414416 3.344853 4.465425 2.784587 22 C 3.742037 2.841625 2.767507 3.889150 3.226038 23 H 4.489000 2.775204 2.310913 3.738456 3.489318 11 12 13 14 15 11 H 0.000000 12 H 1.748139 0.000000 13 H 4.937659 4.490292 0.000000 14 H 4.294021 3.838057 2.490612 0.000000 15 C 5.046154 5.814695 3.859674 3.796944 0.000000 16 H 5.701490 6.678338 4.912452 4.859347 1.104552 17 H 5.750834 6.266650 3.650466 3.565727 1.093549 18 O 4.699524 5.396749 3.220927 3.963877 1.421091 19 O 4.051693 4.891658 4.049543 3.216609 1.419808 20 C 2.847590 3.900437 3.912352 3.422752 2.245163 21 H 2.378333 3.779978 4.845013 4.091206 3.162162 22 C 3.403087 4.295232 3.428457 3.879626 2.243479 23 H 3.523591 4.534821 4.064870 4.815871 3.160430 16 17 18 19 20 16 H 0.000000 17 H 1.807097 0.000000 18 O 2.075573 2.061922 0.000000 19 O 2.074346 2.062987 2.287701 0.000000 20 C 2.864764 3.089762 2.258540 1.394353 0.000000 21 H 3.564626 4.046820 3.257055 2.110301 1.081583 22 C 2.858217 3.090297 1.391465 2.260467 1.383627 23 H 3.556700 4.046664 2.110001 3.258349 2.214177 21 22 23 21 H 0.000000 22 C 2.210805 0.000000 23 H 2.692694 1.081236 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.126920 -1.370181 0.262817 2 1 0 1.007381 -2.450557 0.196847 3 6 0 0.827752 -0.734385 1.453471 4 6 0 0.795561 0.676481 1.478026 5 6 0 1.077967 1.361996 0.310081 6 1 0 0.920472 2.438929 0.278405 7 6 0 2.078478 -0.747739 -0.737674 8 1 0 1.840959 -1.098098 -1.751475 9 1 0 3.090029 -1.123969 -0.531745 10 6 0 2.088352 0.807908 -0.673386 11 1 0 1.929901 1.242565 -1.669170 12 1 0 3.084774 1.148940 -0.360165 13 1 0 0.398897 -1.298069 2.278194 14 1 0 0.335426 1.191424 2.317514 15 6 0 -2.587239 0.000854 0.206268 16 1 0 -3.492875 -0.004488 -0.426052 17 1 0 -2.857894 0.003568 1.265791 18 8 0 -1.792904 -1.142983 -0.076870 19 8 0 -1.799314 1.144681 -0.088161 20 6 0 -0.752297 0.689752 -0.888795 21 1 0 -0.446209 1.341937 -1.695509 22 6 0 -0.758444 -0.693858 -0.891950 23 1 0 -0.455421 -1.350741 -1.695536 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546129 0.9995544 0.9277678 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 649.2439614177 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoTSblyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002973 -0.000658 -0.000032 Ang= 0.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490553921 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072246 0.000113676 -0.000084709 2 1 -0.000027685 0.000001066 -0.000006869 3 6 0.000048565 0.000041258 0.000106971 4 6 -0.000014935 -0.000015376 -0.000163359 5 6 0.000017279 -0.000158117 0.000143543 6 1 0.000029236 0.000002593 0.000004065 7 6 0.000021657 -0.000180918 -0.000027299 8 1 0.000091162 -0.000090186 -0.000008025 9 1 -0.000033823 0.000000784 0.000062386 10 6 -0.000034451 0.000135629 0.000063277 11 1 -0.000102916 -0.000014694 0.000012794 12 1 0.000008596 0.000103255 -0.000114213 13 1 0.000017102 0.000004969 0.000003101 14 1 0.000015810 0.000003970 0.000012478 15 6 0.000040414 -0.000152772 -0.000001744 16 1 0.000000502 -0.000053812 0.000009198 17 1 0.000005172 0.000045766 -0.000003841 18 8 -0.000292358 0.000000297 -0.000083300 19 8 0.000186973 0.000121591 0.000006742 20 6 -0.000178735 -0.000035438 0.000003333 21 1 -0.000025256 0.000024287 0.000010842 22 6 0.000284667 0.000083421 0.000071577 23 1 0.000015270 0.000018752 -0.000016949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292358 RMS 0.000087723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151887 RMS 0.000038385 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 --- -0.03893 0.00051 0.00292 0.00412 0.00482 Eigenvalues --- 0.01344 0.01447 0.01500 0.01604 0.02304 Eigenvalues --- 0.02374 0.02528 0.02839 0.03217 0.03510 Eigenvalues --- 0.03609 0.04080 0.04363 0.04645 0.05187 Eigenvalues --- 0.05190 0.05474 0.07199 0.07205 0.07503 Eigenvalues --- 0.07550 0.07945 0.08524 0.09194 0.09443 Eigenvalues --- 0.09569 0.10145 0.10659 0.10960 0.11804 Eigenvalues --- 0.11867 0.12630 0.14562 0.18586 0.18979 Eigenvalues --- 0.23105 0.25524 0.25778 0.25881 0.28658 Eigenvalues --- 0.29154 0.29884 0.30412 0.31510 0.31911 Eigenvalues --- 0.31970 0.32753 0.33972 0.35269 0.35271 Eigenvalues --- 0.35972 0.36064 0.37383 0.38792 0.39107 Eigenvalues --- 0.41535 0.41589 0.43839 Eigenvectors required to have negative eigenvalues: R4 R11 D81 D79 D72 1 -0.56211 -0.56177 0.17455 -0.17428 -0.15702 D70 R24 D3 D30 D12 1 0.15571 0.12371 0.11853 -0.11660 -0.11334 RFO step: Lambda0=2.345010591D-08 Lambda=-7.97184696D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02994885 RMS(Int)= 0.00052623 Iteration 2 RMS(Cart)= 0.00064998 RMS(Int)= 0.00015351 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00015351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05786 0.00000 0.00000 0.00005 0.00005 2.05791 R2 2.61261 0.00005 0.00000 0.00143 0.00150 2.61411 R3 2.86210 -0.00004 0.00000 0.00066 0.00063 2.86273 R4 4.36911 -0.00001 0.00000 -0.03928 -0.03928 4.32983 R5 2.66725 -0.00005 0.00000 -0.00029 -0.00015 2.66710 R6 2.05435 -0.00001 0.00000 -0.00019 -0.00019 2.05417 R7 2.61424 -0.00012 0.00000 -0.00305 -0.00298 2.61125 R8 2.05419 0.00000 0.00000 0.00025 0.00025 2.05444 R9 2.05763 0.00000 0.00000 0.00009 0.00009 2.05772 R10 2.86286 -0.00006 0.00000 -0.00137 -0.00141 2.86144 R11 4.32540 -0.00003 0.00000 0.04483 0.04480 4.37020 R12 2.07608 0.00002 0.00000 -0.00048 -0.00048 2.07560 R13 2.07628 -0.00002 0.00000 -0.00025 -0.00025 2.07604 R14 2.94231 0.00015 0.00000 0.00246 0.00237 2.94468 R15 2.07493 -0.00001 0.00000 0.00062 0.00062 2.07555 R16 2.07635 0.00001 0.00000 0.00012 0.00012 2.07647 R17 2.08730 0.00000 0.00000 -0.00020 -0.00020 2.08710 R18 2.06651 -0.00001 0.00000 0.00012 0.00012 2.06663 R19 2.68547 -0.00012 0.00000 -0.00311 -0.00305 2.68242 R20 2.68305 0.00009 0.00000 0.00395 0.00403 2.68708 R21 2.62949 0.00013 0.00000 0.00536 0.00532 2.63480 R22 2.63495 -0.00009 0.00000 -0.00640 -0.00641 2.62854 R23 2.04390 0.00000 0.00000 -0.00080 -0.00080 2.04309 R24 2.61468 -0.00002 0.00000 -0.00084 -0.00098 2.61370 R25 2.04324 0.00001 0.00000 0.00066 0.00066 2.04390 A1 2.07678 0.00000 0.00000 -0.00076 -0.00073 2.07605 A2 2.02270 -0.00003 0.00000 -0.00022 -0.00011 2.02259 A3 1.74208 0.00001 0.00000 -0.00644 -0.00638 1.73570 A4 2.11281 0.00003 0.00000 -0.00749 -0.00790 2.10491 A5 1.69024 0.00003 0.00000 0.01434 0.01442 1.70465 A6 1.63301 -0.00002 0.00000 0.01278 0.01273 1.64574 A7 2.07100 -0.00003 0.00000 -0.00343 -0.00359 2.06742 A8 2.09469 0.00002 0.00000 0.00254 0.00262 2.09731 A9 2.08990 0.00001 0.00000 0.00081 0.00089 2.09079 A10 2.06688 0.00003 0.00000 0.00342 0.00325 2.07013 A11 2.09049 -0.00002 0.00000 -0.00047 -0.00038 2.09011 A12 2.09864 -0.00001 0.00000 -0.00237 -0.00229 2.09635 A13 2.07732 0.00000 0.00000 0.00024 0.00025 2.07757 A14 2.09784 0.00004 0.00000 0.01079 0.01042 2.10826 A15 1.70463 0.00005 0.00000 -0.00928 -0.00919 1.69544 A16 2.02564 -0.00003 0.00000 -0.00173 -0.00164 2.02400 A17 1.73107 -0.00002 0.00000 0.00504 0.00509 1.73616 A18 1.65676 -0.00003 0.00000 -0.01721 -0.01726 1.63950 A19 1.92057 -0.00001 0.00000 0.00146 0.00173 1.92230 A20 1.89008 0.00001 0.00000 -0.00432 -0.00409 1.88599 A21 1.96852 -0.00006 0.00000 0.00071 -0.00010 1.96842 A22 1.83672 -0.00003 0.00000 0.00165 0.00153 1.83824 A23 1.93703 0.00006 0.00000 -0.00023 -0.00002 1.93701 A24 1.90556 0.00003 0.00000 0.00067 0.00094 1.90651 A25 1.96926 -0.00001 0.00000 0.00063 -0.00020 1.96906 A26 1.92592 -0.00002 0.00000 -0.00354 -0.00327 1.92264 A27 1.88204 -0.00001 0.00000 0.00389 0.00414 1.88618 A28 1.93602 0.00002 0.00000 0.00077 0.00099 1.93700 A29 1.90459 0.00003 0.00000 0.00133 0.00160 1.90619 A30 1.84059 -0.00002 0.00000 -0.00317 -0.00329 1.83730 A31 1.93022 0.00000 0.00000 -0.00066 -0.00066 1.92956 A32 1.91808 -0.00004 0.00000 -0.00062 -0.00060 1.91748 A33 1.91792 0.00003 0.00000 0.00036 0.00038 1.91830 A34 1.91068 0.00002 0.00000 0.00375 0.00375 1.91443 A35 1.91375 -0.00004 0.00000 -0.00400 -0.00401 1.90974 A36 1.87227 0.00002 0.00000 0.00123 0.00119 1.87346 A37 1.84675 -0.00001 0.00000 0.00240 0.00218 1.84893 A38 1.84724 -0.00002 0.00000 -0.00035 -0.00048 1.84676 A39 1.77610 -0.00001 0.00000 0.00938 0.00960 1.78570 A40 1.55807 -0.00001 0.00000 -0.02048 -0.02029 1.53778 A41 1.87385 -0.00002 0.00000 -0.01085 -0.01119 1.86266 A42 2.03090 -0.00004 0.00000 0.00304 0.00302 2.03392 A43 1.90100 0.00004 0.00000 0.00316 0.00310 1.90410 A44 2.21748 0.00002 0.00000 0.00712 0.00686 2.22434 A45 1.79184 0.00005 0.00000 -0.00360 -0.00339 1.78845 A46 1.86268 0.00001 0.00000 0.01130 0.01100 1.87368 A47 1.53574 0.00000 0.00000 0.01568 0.01585 1.55159 A48 1.90153 -0.00003 0.00000 -0.00133 -0.00144 1.90009 A49 2.03489 -0.00001 0.00000 -0.00508 -0.00514 2.02975 A50 2.22430 0.00001 0.00000 -0.00686 -0.00705 2.21725 D1 -2.98218 0.00000 0.00000 -0.00779 -0.00784 -2.99001 D2 -0.09135 0.00000 0.00000 -0.00805 -0.00808 -0.09942 D3 0.57118 0.00003 0.00000 0.01569 0.01555 0.58673 D4 -2.82118 0.00002 0.00000 0.01542 0.01531 -2.80587 D5 -1.14550 0.00003 0.00000 -0.00688 -0.00678 -1.15228 D6 1.74533 0.00002 0.00000 -0.00714 -0.00702 1.73830 D7 0.86891 -0.00004 0.00000 -0.03866 -0.03862 0.83029 D8 -1.13007 -0.00001 0.00000 -0.03901 -0.03909 -1.16916 D9 3.04221 -0.00001 0.00000 -0.03733 -0.03741 3.00481 D10 -2.67238 -0.00005 0.00000 -0.06151 -0.06139 -2.73377 D11 1.61182 -0.00002 0.00000 -0.06186 -0.06186 1.54996 D12 -0.49908 -0.00003 0.00000 -0.06018 -0.06018 -0.55926 D13 -0.92377 -0.00003 0.00000 -0.03791 -0.03795 -0.96172 D14 -2.92275 0.00000 0.00000 -0.03826 -0.03842 -2.96117 D15 1.24953 0.00000 0.00000 -0.03658 -0.03673 1.21280 D16 1.13743 -0.00002 0.00000 -0.03150 -0.03144 1.10599 D17 3.13623 -0.00003 0.00000 -0.03020 -0.03029 3.10593 D18 -0.90145 -0.00001 0.00000 -0.02968 -0.02962 -0.93106 D19 -0.97572 -0.00003 0.00000 -0.03307 -0.03303 -1.00875 D20 1.02308 -0.00004 0.00000 -0.03177 -0.03189 0.99119 D21 -3.01460 -0.00002 0.00000 -0.03125 -0.03121 -3.04581 D22 -3.10281 -0.00006 0.00000 -0.02986 -0.02972 -3.13254 D23 -1.10402 -0.00007 0.00000 -0.02856 -0.02858 -1.13260 D24 1.14150 -0.00005 0.00000 -0.02804 -0.02790 1.11359 D25 -0.01064 0.00000 0.00000 0.00656 0.00658 -0.00406 D26 2.88330 0.00001 0.00000 0.00884 0.00887 2.89217 D27 -2.90217 0.00000 0.00000 0.00657 0.00656 -2.89561 D28 -0.00823 0.00001 0.00000 0.00885 0.00885 0.00062 D29 2.99274 0.00000 0.00000 -0.00869 -0.00867 2.98408 D30 -0.59023 0.00000 0.00000 0.01441 0.01457 -0.57566 D31 1.16012 -0.00001 0.00000 -0.00904 -0.00914 1.15098 D32 0.10000 -0.00001 0.00000 -0.01127 -0.01125 0.08875 D33 2.80021 -0.00001 0.00000 0.01183 0.01198 2.81219 D34 -1.73262 -0.00001 0.00000 -0.01161 -0.01173 -1.74435 D35 0.60169 -0.00002 0.00000 -0.05964 -0.05966 0.54203 D36 2.77829 -0.00001 0.00000 -0.06088 -0.06103 2.71726 D37 -1.50295 -0.00005 0.00000 -0.06433 -0.06436 -1.56731 D38 -2.96875 -0.00001 0.00000 -0.03683 -0.03677 -3.00552 D39 -0.79216 -0.00001 0.00000 -0.03808 -0.03813 -0.83029 D40 1.20979 -0.00005 0.00000 -0.04153 -0.04146 1.16832 D41 -1.17568 -0.00006 0.00000 -0.04044 -0.04026 -1.21594 D42 1.00092 -0.00006 0.00000 -0.04169 -0.04162 0.95929 D43 3.00286 -0.00009 0.00000 -0.04514 -0.04496 2.95790 D44 1.02508 0.00003 0.00000 -0.02696 -0.02698 0.99810 D45 3.06371 -0.00002 0.00000 -0.02763 -0.02771 3.03600 D46 -0.97049 -0.00001 0.00000 -0.03056 -0.03041 -1.00091 D47 -1.08981 0.00002 0.00000 -0.02599 -0.02604 -1.11585 D48 0.94882 -0.00002 0.00000 -0.02666 -0.02677 0.92206 D49 -3.08538 -0.00001 0.00000 -0.02958 -0.02947 -3.11485 D50 -3.13928 0.00007 0.00000 -0.02121 -0.02135 3.12255 D51 -1.10065 0.00003 0.00000 -0.02189 -0.02208 -1.12273 D52 1.14833 0.00003 0.00000 -0.02481 -0.02478 1.12355 D53 -0.06679 0.00004 0.00000 0.07633 0.07631 0.00952 D54 -2.23786 0.00005 0.00000 0.07993 0.08002 -2.15784 D55 2.02491 0.00004 0.00000 0.08255 0.08250 2.10742 D56 2.09747 0.00002 0.00000 0.07860 0.07850 2.17597 D57 -0.07360 0.00004 0.00000 0.08221 0.08221 0.00860 D58 -2.09401 0.00003 0.00000 0.08482 0.08469 -2.00932 D59 -2.16885 0.00004 0.00000 0.08087 0.08089 -2.08795 D60 1.94327 0.00006 0.00000 0.08447 0.08461 2.02787 D61 -0.07714 0.00005 0.00000 0.08709 0.08709 0.00995 D62 1.77452 0.00005 0.00000 0.02205 0.02203 1.79656 D63 -2.38543 0.00004 0.00000 0.02325 0.02325 -2.36218 D64 -0.31001 0.00003 0.00000 0.02124 0.02121 -0.28880 D65 -1.78526 0.00004 0.00000 -0.00371 -0.00370 -1.78896 D66 2.37282 0.00004 0.00000 -0.00054 -0.00055 2.37228 D67 0.29938 0.00002 0.00000 -0.00352 -0.00351 0.29587 D68 2.17332 -0.00003 0.00000 -0.02034 -0.02058 2.15273 D69 0.20299 -0.00005 0.00000 -0.03088 -0.03083 0.17216 D70 -2.46670 -0.00001 0.00000 -0.00553 -0.00550 -2.47220 D71 -2.15074 -0.00003 0.00000 -0.00886 -0.00864 -2.15939 D72 2.47284 0.00000 0.00000 0.00897 0.00887 2.48171 D73 -0.17538 -0.00004 0.00000 -0.01552 -0.01558 -0.19095 D74 -0.03063 0.00001 0.00000 0.03621 0.03619 0.00556 D75 1.89264 0.00006 0.00000 0.03686 0.03690 1.92953 D76 -1.78646 0.00000 0.00000 0.00887 0.00902 -1.77744 D77 -1.94087 0.00001 0.00000 0.02914 0.02908 -1.91179 D78 -0.01761 0.00006 0.00000 0.02979 0.02979 0.01218 D79 2.58647 0.00000 0.00000 0.00180 0.00192 2.58839 D80 1.76134 -0.00001 0.00000 0.00298 0.00280 1.76414 D81 -2.59858 0.00004 0.00000 0.00363 0.00350 -2.59508 D82 0.00550 -0.00002 0.00000 -0.02435 -0.02437 -0.01887 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.137310 0.001800 NO RMS Displacement 0.029955 0.001200 NO Predicted change in Energy=-4.514001D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.100919 -1.363322 0.356944 2 1 0 0.962125 -2.442186 0.304963 3 6 0 0.783449 -0.703163 1.530400 4 6 0 0.788426 0.708195 1.530472 5 6 0 1.114482 1.368778 0.361399 6 1 0 0.978028 2.447791 0.308352 7 6 0 2.113789 -0.779623 -0.606529 8 1 0 1.945174 -1.174347 -1.617546 9 1 0 3.109072 -1.142394 -0.315478 10 6 0 2.115864 0.778633 -0.609062 11 1 0 1.939602 1.170512 -1.619855 12 1 0 3.115272 1.139421 -0.329017 13 1 0 0.316006 -1.241674 2.350834 14 1 0 0.325056 1.249329 2.351681 15 6 0 -2.579084 -0.006393 0.172540 16 1 0 -3.471719 -0.004812 -0.477841 17 1 0 -2.871737 -0.008082 1.226269 18 8 0 -1.782554 -1.148210 -0.104415 19 8 0 -1.782847 1.140890 -0.095166 20 6 0 -0.720469 0.691886 -0.872676 21 1 0 -0.387498 1.350953 -1.662400 22 6 0 -0.712181 -0.691199 -0.872173 23 1 0 -0.384453 -1.341044 -1.672249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088997 0.000000 3 C 1.383327 2.134905 0.000000 4 C 2.401250 3.384811 1.411367 0.000000 5 C 2.732137 3.814426 2.401892 1.381815 0.000000 6 H 3.813403 4.890004 3.385228 2.134413 1.088900 7 C 1.514890 2.218392 2.518356 2.921808 2.559517 8 H 2.155711 2.503965 3.388389 3.846044 3.327726 9 H 2.129235 2.585302 3.001452 3.495370 3.277582 10 C 2.559541 3.541218 2.923755 2.518860 1.514210 11 H 3.321361 4.208559 3.843365 3.385780 2.155343 12 H 3.285100 4.226805 3.505701 3.009629 2.128953 13 H 2.146272 2.458513 1.087019 2.167525 3.377850 14 H 3.377408 4.268747 2.167222 1.087162 2.144454 15 C 3.926535 4.300090 3.692681 3.700640 3.945781 16 H 4.842668 5.119819 4.756803 4.763459 4.860484 17 H 4.286536 4.633806 3.733097 3.741976 4.305076 18 O 2.928061 3.061899 3.074908 3.567778 3.865880 19 O 3.845982 4.531380 3.553712 3.072681 2.941921 20 C 3.008870 3.747047 3.159542 2.837632 2.312611 21 H 3.696001 4.481060 3.972968 3.462711 2.520322 22 C 2.291246 2.693493 2.830090 3.159562 3.016936 23 H 2.514846 2.633467 3.468118 3.979001 3.704817 6 7 8 9 10 6 H 0.000000 7 C 3.541632 0.000000 8 H 4.214776 1.098360 0.000000 9 H 4.221367 1.098591 1.746729 0.000000 10 C 2.218650 1.558259 2.204610 2.182430 0.000000 11 H 2.504805 2.204586 2.344867 2.901482 1.098336 12 H 2.585707 2.182363 2.895334 2.281864 1.098822 13 H 4.268742 3.491634 4.290310 3.862680 4.010251 14 H 2.457209 4.008394 4.924810 4.537051 3.492069 15 C 4.323715 4.819532 5.003742 5.820977 4.823868 16 H 5.141363 5.640460 5.657691 6.680364 5.643766 17 H 4.657744 5.367484 5.714025 6.279627 5.372478 18 O 4.552188 3.945816 4.023208 4.896181 4.377791 19 O 3.081112 4.374201 4.645008 5.403036 3.949084 20 C 2.713471 3.204558 3.338160 4.282574 2.849878 21 H 2.636585 3.451181 3.438097 4.500776 2.775589 22 C 3.755490 2.839805 2.801883 3.887861 3.198042 23 H 4.487138 2.773476 2.336224 3.753000 3.446010 11 12 13 14 15 11 H 0.000000 12 H 1.746262 0.000000 13 H 4.921491 4.548307 0.000000 14 H 4.287898 3.870856 2.491020 0.000000 15 C 5.001630 5.830106 3.827849 3.841812 0.000000 16 H 5.654023 6.687291 4.886521 4.898425 1.104443 17 H 5.713010 6.291260 3.598346 3.614847 1.093615 18 O 4.639771 5.410397 3.231244 4.027732 1.419475 19 O 4.022707 4.903698 4.008081 3.231420 1.421942 20 C 2.804164 3.899841 3.899225 3.435163 2.243773 21 H 2.334472 3.753938 4.829356 4.078101 3.164244 22 C 3.325199 4.277333 3.427531 3.903171 2.246266 23 H 3.422264 4.495003 4.084815 4.837918 3.162426 16 17 18 19 20 16 H 0.000000 17 H 1.806649 0.000000 18 O 2.073665 2.063233 0.000000 19 O 2.076382 2.062040 2.289119 0.000000 20 C 2.865425 3.086014 2.259249 1.390961 0.000000 21 H 3.571232 4.045099 3.258729 2.108873 1.081158 22 C 2.870832 3.087683 1.394278 2.259782 1.383110 23 H 3.569781 4.045339 2.109496 3.256177 2.210210 21 22 23 21 H 0.000000 22 C 2.213653 0.000000 23 H 2.692017 1.081585 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.092424 -1.363961 0.296635 2 1 0 0.948709 -2.442737 0.257891 3 6 0 0.812377 -0.693009 1.473492 4 6 0 0.821836 0.718276 1.461570 5 6 0 1.114788 1.368019 0.277751 6 1 0 0.980232 2.447016 0.219762 7 6 0 2.077799 -0.791746 -0.701612 8 1 0 1.877694 -1.194262 -1.703776 9 1 0 3.080204 -1.155497 -0.437471 10 6 0 2.084744 0.766419 -0.717284 11 1 0 1.879500 1.150503 -1.725597 12 1 0 3.093240 1.126092 -0.470340 13 1 0 0.368037 -1.223092 2.312051 14 1 0 0.385016 1.267787 2.291720 15 6 0 -2.587127 0.003988 0.211167 16 1 0 -3.498851 0.003232 -0.412173 17 1 0 -2.848058 0.012040 1.273167 18 8 0 -1.802888 -1.142809 -0.079931 19 8 0 -1.795636 1.146277 -0.089890 20 6 0 -0.758479 0.687204 -0.895080 21 1 0 -0.447245 1.338554 -1.699927 22 6 0 -0.754570 -0.695849 -0.883217 23 1 0 -0.453043 -1.353427 -1.687268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9519983 0.9982818 0.9270045 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 649.0244762489 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoTSblyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.012114 -0.000757 0.003670 Ang= 1.45 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490574850 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143186 -0.000190068 0.000240878 2 1 -0.000068708 0.000020443 -0.000032405 3 6 -0.000020792 -0.000110954 -0.000299515 4 6 -0.000033334 -0.000032624 0.000419471 5 6 -0.000051980 0.000322331 -0.000341492 6 1 0.000075809 0.000022811 0.000050565 7 6 -0.000141226 0.000272212 -0.000021715 8 1 0.000024011 0.000102238 -0.000000921 9 1 0.000044930 0.000060318 0.000081739 10 6 0.000125461 -0.000252739 -0.000076569 11 1 -0.000015470 -0.000030789 -0.000029378 12 1 0.000011201 -0.000110172 0.000014094 13 1 -0.000040779 -0.000010932 -0.000006591 14 1 -0.000025726 -0.000012987 -0.000029344 15 6 -0.000122672 0.000578255 0.000085777 16 1 0.000005708 0.000160754 -0.000023228 17 1 -0.000023478 -0.000145456 0.000022407 18 8 0.000799636 -0.000163086 0.000168549 19 8 -0.000671360 -0.000440546 0.000041039 20 6 0.000849676 0.000137933 0.000061581 21 1 -0.000056276 -0.000036793 -0.000068815 22 6 -0.000894390 -0.000114351 -0.000329427 23 1 0.000086573 -0.000025798 0.000073299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000894390 RMS 0.000249355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000415538 RMS 0.000093095 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 --- -0.03898 0.00066 0.00304 0.00416 0.00507 Eigenvalues --- 0.01346 0.01450 0.01499 0.01609 0.02305 Eigenvalues --- 0.02404 0.02529 0.02849 0.03211 0.03557 Eigenvalues --- 0.03629 0.04080 0.04363 0.04646 0.05188 Eigenvalues --- 0.05190 0.05476 0.07198 0.07206 0.07504 Eigenvalues --- 0.07553 0.07948 0.08525 0.09196 0.09531 Eigenvalues --- 0.09596 0.10201 0.10660 0.10984 0.11806 Eigenvalues --- 0.11869 0.12655 0.14570 0.18602 0.18985 Eigenvalues --- 0.23144 0.25527 0.25819 0.25893 0.28665 Eigenvalues --- 0.29267 0.29885 0.30414 0.31511 0.31912 Eigenvalues --- 0.31982 0.32762 0.33983 0.35269 0.35272 Eigenvalues --- 0.35973 0.36064 0.37586 0.38793 0.39157 Eigenvalues --- 0.41559 0.41597 0.43841 Eigenvectors required to have negative eigenvalues: R4 R11 D81 D79 D70 1 -0.56399 -0.56027 0.17448 -0.17397 0.15616 D72 R24 D3 D30 D12 1 -0.15509 0.12371 0.11807 -0.11711 -0.11267 RFO step: Lambda0=4.540385150D-08 Lambda=-2.28555032D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00498444 RMS(Int)= 0.00002022 Iteration 2 RMS(Cart)= 0.00002038 RMS(Int)= 0.00001125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05791 -0.00001 0.00000 -0.00013 -0.00013 2.05778 R2 2.61411 -0.00018 0.00000 -0.00109 -0.00109 2.61302 R3 2.86273 0.00006 0.00000 -0.00050 -0.00050 2.86222 R4 4.32983 0.00001 0.00000 0.01910 0.01910 4.34893 R5 2.66710 0.00009 0.00000 0.00012 0.00013 2.66723 R6 2.05417 0.00002 0.00000 0.00012 0.00012 2.05429 R7 2.61125 0.00032 0.00000 0.00178 0.00178 2.61304 R8 2.05444 -0.00002 0.00000 -0.00015 -0.00015 2.05429 R9 2.05772 0.00001 0.00000 0.00005 0.00005 2.05777 R10 2.86144 0.00013 0.00000 0.00080 0.00079 2.86224 R11 4.37020 0.00001 0.00000 -0.02129 -0.02129 4.34891 R12 2.07560 -0.00004 0.00000 -0.00005 -0.00005 2.07555 R13 2.07604 0.00004 0.00000 0.00025 0.00025 2.07628 R14 2.94468 -0.00024 0.00000 -0.00102 -0.00102 2.94366 R15 2.07555 0.00002 0.00000 -0.00003 -0.00003 2.07552 R16 2.07647 -0.00002 0.00000 -0.00018 -0.00018 2.07629 R17 2.08710 0.00001 0.00000 0.00010 0.00010 2.08720 R18 2.06663 0.00003 0.00000 -0.00003 -0.00003 2.06660 R19 2.68242 0.00042 0.00000 0.00221 0.00220 2.68462 R20 2.68708 -0.00035 0.00000 -0.00271 -0.00271 2.68437 R21 2.63480 -0.00030 0.00000 -0.00285 -0.00285 2.63195 R22 2.62854 0.00039 0.00000 0.00353 0.00353 2.63207 R23 2.04309 0.00001 0.00000 0.00044 0.00044 2.04353 R24 2.61370 0.00003 0.00000 0.00046 0.00046 2.61416 R25 2.04390 -0.00001 0.00000 -0.00037 -0.00037 2.04353 A1 2.07605 0.00000 0.00000 0.00093 0.00092 2.07697 A2 2.02259 0.00007 0.00000 0.00103 0.00102 2.02361 A3 1.73570 -0.00003 0.00000 0.00047 0.00047 1.73617 A4 2.10491 -0.00005 0.00000 0.00133 0.00131 2.10622 A5 1.70465 -0.00004 0.00000 -0.00580 -0.00580 1.69885 A6 1.64574 0.00003 0.00000 -0.00231 -0.00230 1.64344 A7 2.06742 0.00009 0.00000 0.00153 0.00153 2.06895 A8 2.09731 -0.00006 0.00000 -0.00065 -0.00065 2.09666 A9 2.09079 -0.00003 0.00000 -0.00054 -0.00054 2.09026 A10 2.07013 -0.00009 0.00000 -0.00124 -0.00124 2.06889 A11 2.09011 0.00004 0.00000 0.00017 0.00017 2.09028 A12 2.09635 0.00004 0.00000 0.00039 0.00039 2.09675 A13 2.07757 0.00000 0.00000 -0.00055 -0.00055 2.07702 A14 2.10826 -0.00007 0.00000 -0.00234 -0.00236 2.10591 A15 1.69544 -0.00009 0.00000 0.00352 0.00352 1.69896 A16 2.02400 0.00006 0.00000 -0.00031 -0.00032 2.02368 A17 1.73616 0.00007 0.00000 -0.00008 -0.00007 1.73609 A18 1.63950 0.00004 0.00000 0.00434 0.00434 1.64385 A19 1.92230 0.00002 0.00000 0.00039 0.00039 1.92270 A20 1.88599 -0.00004 0.00000 0.00005 0.00006 1.88605 A21 1.96842 0.00014 0.00000 0.00070 0.00069 1.96911 A22 1.83824 0.00005 0.00000 -0.00008 -0.00008 1.83817 A23 1.93701 -0.00011 0.00000 -0.00027 -0.00026 1.93675 A24 1.90651 -0.00007 0.00000 -0.00087 -0.00086 1.90564 A25 1.96906 -0.00001 0.00000 0.00012 0.00011 1.96916 A26 1.92264 0.00003 0.00000 0.00016 0.00016 1.92281 A27 1.88618 0.00004 0.00000 -0.00032 -0.00032 1.88587 A28 1.93700 -0.00002 0.00000 -0.00033 -0.00032 1.93668 A29 1.90619 -0.00005 0.00000 -0.00053 -0.00052 1.90566 A30 1.83730 0.00002 0.00000 0.00095 0.00094 1.83824 A31 1.92956 0.00000 0.00000 0.00030 0.00030 1.92986 A32 1.91748 0.00012 0.00000 0.00041 0.00041 1.91790 A33 1.91830 -0.00010 0.00000 -0.00044 -0.00044 1.91786 A34 1.91443 -0.00006 0.00000 -0.00228 -0.00227 1.91216 A35 1.90974 0.00013 0.00000 0.00259 0.00259 1.91234 A36 1.87346 -0.00009 0.00000 -0.00060 -0.00061 1.87285 A37 1.84893 0.00004 0.00000 -0.00130 -0.00132 1.84761 A38 1.84676 0.00011 0.00000 0.00094 0.00093 1.84769 A39 1.78570 0.00007 0.00000 -0.00014 -0.00013 1.78557 A40 1.53778 0.00002 0.00000 0.00789 0.00791 1.54570 A41 1.86266 0.00007 0.00000 0.00571 0.00570 1.86837 A42 2.03392 0.00011 0.00000 -0.00162 -0.00166 2.03226 A43 1.90410 -0.00015 0.00000 -0.00241 -0.00243 1.90167 A44 2.22434 -0.00002 0.00000 -0.00329 -0.00335 2.22099 A45 1.78845 -0.00016 0.00000 -0.00261 -0.00260 1.78585 A46 1.87368 -0.00003 0.00000 -0.00536 -0.00537 1.86831 A47 1.55159 0.00000 0.00000 -0.00622 -0.00620 1.54539 A48 1.90009 0.00010 0.00000 0.00167 0.00164 1.90173 A49 2.02975 0.00002 0.00000 0.00262 0.00258 2.03232 A50 2.21725 -0.00002 0.00000 0.00372 0.00368 2.22093 D1 -2.99001 0.00000 0.00000 0.00302 0.00302 -2.98699 D2 -0.09942 0.00002 0.00000 0.00451 0.00451 -0.09492 D3 0.58673 -0.00006 0.00000 -0.00574 -0.00574 0.58099 D4 -2.80587 -0.00004 0.00000 -0.00425 -0.00425 -2.81012 D5 -1.15228 -0.00006 0.00000 0.00030 0.00030 -1.15198 D6 1.73830 -0.00004 0.00000 0.00178 0.00179 1.74009 D7 0.83029 0.00000 0.00000 0.00080 0.00080 0.83109 D8 -1.16916 -0.00005 0.00000 0.00065 0.00065 -1.16851 D9 3.00481 -0.00003 0.00000 0.00126 0.00126 3.00607 D10 -2.73377 0.00004 0.00000 0.00927 0.00927 -2.72450 D11 1.54996 -0.00001 0.00000 0.00913 0.00913 1.55909 D12 -0.55926 0.00001 0.00000 0.00974 0.00974 -0.54952 D13 -0.96172 0.00001 0.00000 0.00127 0.00126 -0.96045 D14 -2.96117 -0.00005 0.00000 0.00112 0.00112 -2.96005 D15 1.21280 -0.00002 0.00000 0.00173 0.00173 1.21453 D16 1.10599 0.00000 0.00000 0.00659 0.00659 1.11258 D17 3.10593 0.00003 0.00000 0.00523 0.00521 3.11115 D18 -0.93106 0.00000 0.00000 0.00561 0.00562 -0.92544 D19 -1.00875 0.00003 0.00000 0.00710 0.00710 -1.00166 D20 0.99119 0.00005 0.00000 0.00574 0.00572 0.99691 D21 -3.04581 0.00003 0.00000 0.00612 0.00613 -3.03968 D22 -3.13254 0.00008 0.00000 0.00720 0.00720 -3.12534 D23 -1.13260 0.00010 0.00000 0.00584 0.00582 -1.12677 D24 1.11359 0.00008 0.00000 0.00623 0.00623 1.11983 D25 -0.00406 0.00002 0.00000 0.00369 0.00369 -0.00037 D26 2.89217 0.00000 0.00000 0.00071 0.00071 2.89288 D27 -2.89561 0.00001 0.00000 0.00223 0.00223 -2.89338 D28 0.00062 -0.00001 0.00000 -0.00075 -0.00075 -0.00013 D29 2.98408 0.00001 0.00000 0.00319 0.00319 2.98727 D30 -0.57566 0.00001 0.00000 -0.00552 -0.00552 -0.58118 D31 1.15098 -0.00002 0.00000 0.00129 0.00129 1.15227 D32 0.08875 0.00003 0.00000 0.00622 0.00622 0.09497 D33 2.81219 0.00003 0.00000 -0.00250 -0.00249 2.80970 D34 -1.74435 0.00000 0.00000 0.00432 0.00432 -1.74003 D35 0.54203 -0.00002 0.00000 0.00963 0.00963 0.55166 D36 2.71726 -0.00004 0.00000 0.00941 0.00941 2.72667 D37 -1.56731 0.00003 0.00000 0.01044 0.01044 -1.55687 D38 -3.00552 -0.00004 0.00000 0.00113 0.00113 -3.00438 D39 -0.83029 -0.00005 0.00000 0.00091 0.00091 -0.82938 D40 1.16832 0.00001 0.00000 0.00194 0.00194 1.17027 D41 -1.21594 0.00007 0.00000 0.00322 0.00323 -1.21271 D42 0.95929 0.00006 0.00000 0.00300 0.00301 0.96230 D43 2.95790 0.00012 0.00000 0.00403 0.00404 2.96194 D44 0.99810 -0.00010 0.00000 0.00451 0.00451 1.00260 D45 3.03600 0.00002 0.00000 0.00463 0.00461 3.04061 D46 -1.00091 0.00001 0.00000 0.00509 0.00511 -0.99580 D47 -1.11585 -0.00010 0.00000 0.00414 0.00414 -1.11170 D48 0.92206 0.00002 0.00000 0.00427 0.00425 0.92631 D49 -3.11485 0.00002 0.00000 0.00473 0.00475 -3.11010 D50 3.12255 -0.00018 0.00000 0.00350 0.00351 3.12606 D51 -1.12273 -0.00006 0.00000 0.00363 0.00361 -1.11911 D52 1.12355 -0.00006 0.00000 0.00409 0.00411 1.12766 D53 0.00952 -0.00001 0.00000 -0.01096 -0.01096 -0.00144 D54 -2.15784 -0.00002 0.00000 -0.01100 -0.01100 -2.16884 D55 2.10742 0.00000 0.00000 -0.01165 -0.01165 2.09577 D56 2.17597 0.00004 0.00000 -0.01012 -0.01012 2.16584 D57 0.00860 0.00003 0.00000 -0.01017 -0.01017 -0.00156 D58 -2.00932 0.00004 0.00000 -0.01082 -0.01082 -2.02014 D59 -2.08795 0.00000 0.00000 -0.01088 -0.01088 -2.09883 D60 2.02787 -0.00001 0.00000 -0.01093 -0.01093 2.01695 D61 0.00995 0.00001 0.00000 -0.01158 -0.01158 -0.00163 D62 1.79656 -0.00016 0.00000 -0.00954 -0.00954 1.78702 D63 -2.36218 -0.00012 0.00000 -0.01037 -0.01037 -2.37255 D64 -0.28880 -0.00006 0.00000 -0.00888 -0.00888 -0.29768 D65 -1.78896 -0.00010 0.00000 0.00174 0.00174 -1.78723 D66 2.37228 -0.00012 0.00000 -0.00001 -0.00002 2.37226 D67 0.29587 -0.00006 0.00000 0.00163 0.00162 0.29749 D68 2.15273 0.00005 0.00000 0.00626 0.00625 2.15898 D69 0.17216 0.00013 0.00000 0.01287 0.01288 0.18504 D70 -2.47220 -0.00003 0.00000 -0.00153 -0.00152 -2.47372 D71 -2.15939 0.00006 0.00000 0.00097 0.00097 -2.15841 D72 2.48171 -0.00002 0.00000 -0.00759 -0.00760 2.47411 D73 -0.19095 0.00011 0.00000 0.00641 0.00640 -0.18456 D74 0.00556 0.00001 0.00000 -0.00620 -0.00620 -0.00064 D75 1.92953 -0.00014 0.00000 -0.01101 -0.01102 1.91851 D76 -1.77744 0.00005 0.00000 0.00485 0.00487 -1.77257 D77 -1.91179 -0.00003 0.00000 -0.00769 -0.00768 -1.91947 D78 0.01218 -0.00019 0.00000 -0.01250 -0.01250 -0.00032 D79 2.58839 0.00001 0.00000 0.00337 0.00339 2.59178 D80 1.76414 0.00008 0.00000 0.00765 0.00763 1.77176 D81 -2.59508 -0.00007 0.00000 0.00284 0.00281 -2.59227 D82 -0.01887 0.00012 0.00000 0.01870 0.01870 -0.00016 Item Value Threshold Converged? Maximum Force 0.000416 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.017627 0.001800 NO RMS Displacement 0.004983 0.001200 NO Predicted change in Energy=-1.146309D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.108008 -1.366397 0.358085 2 1 0 0.970734 -2.445356 0.305462 3 6 0 0.785604 -0.705905 1.529327 4 6 0 0.785120 0.705532 1.529426 5 6 0 1.107514 1.366339 0.358350 6 1 0 0.969802 2.445243 0.305799 7 6 0 2.115216 -0.778636 -0.608430 8 1 0 1.943006 -1.170965 -1.619744 9 1 0 3.112636 -1.140204 -0.322753 10 6 0 2.115718 0.779082 -0.607445 11 1 0 1.945339 1.172725 -1.618542 12 1 0 3.112900 1.139665 -0.319689 13 1 0 0.319331 -1.245763 2.349628 14 1 0 0.318375 1.244976 2.349730 15 6 0 -2.578842 0.000290 0.173777 16 1 0 -3.469405 0.000032 -0.479532 17 1 0 -2.874596 0.000668 1.226624 18 8 0 -1.781393 -1.144094 -0.095802 19 8 0 -1.781422 1.144289 -0.096829 20 6 0 -0.716497 0.691419 -0.871954 21 1 0 -0.387655 1.345726 -1.667658 22 6 0 -0.716668 -0.691935 -0.871507 23 1 0 -0.388105 -1.346793 -1.666876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088929 0.000000 3 C 1.382751 2.134903 0.000000 4 C 2.401913 3.385356 1.411437 0.000000 5 C 2.732737 3.814516 2.401876 1.382759 0.000000 6 H 3.814503 4.890600 3.385363 2.134939 1.088926 7 C 1.514623 2.218782 2.518563 2.922727 2.559501 8 H 2.155742 2.505155 3.387108 3.844373 3.323976 9 H 2.129140 2.585696 3.005644 3.500662 3.281338 10 C 2.559455 3.541383 2.922359 2.518355 1.514631 11 H 3.324954 4.212145 3.844908 3.387341 2.155816 12 H 3.280139 4.222803 3.498756 3.004372 2.129012 13 H 2.145415 2.458041 1.087084 2.167313 3.377795 14 H 3.377786 4.268859 2.167326 1.087083 2.145475 15 C 3.936327 4.312542 3.695366 3.694779 3.935655 16 H 4.849891 5.129422 4.758042 4.757586 4.849436 17 H 4.299345 4.649532 3.740046 3.739258 4.298390 18 O 2.933270 3.070586 3.069614 3.556610 3.854129 19 O 3.854776 4.541119 3.557700 3.069911 2.932993 20 C 3.012710 3.751322 3.158318 2.832257 2.301344 21 H 3.700846 4.484499 3.975732 3.465054 2.518068 22 C 2.301356 2.703159 2.832141 3.157968 3.012753 23 H 2.517778 2.635034 3.464685 3.975530 3.701284 6 7 8 9 10 6 H 0.000000 7 C 3.541353 0.000000 8 H 4.210915 1.098333 0.000000 9 H 4.224008 1.098722 1.746759 0.000000 10 C 2.218836 1.557718 2.203920 2.181411 0.000000 11 H 2.504809 2.203859 2.343692 2.896773 1.098318 12 H 2.586241 2.181426 2.897896 2.279871 1.098724 13 H 4.268943 3.491921 4.289269 3.867211 4.008901 14 H 2.458180 4.009283 4.922694 4.543032 3.491759 15 C 4.311392 4.822111 5.003565 5.825822 4.822419 16 H 5.128582 5.640118 5.653804 6.681915 5.640645 17 H 4.647931 5.373357 5.716977 6.288809 5.373358 18 O 4.540231 3.947139 4.024210 4.899290 4.375827 19 O 3.069825 4.375290 4.642309 5.405715 3.947380 20 C 2.703074 3.201422 3.331759 4.280038 2.845891 21 H 2.635557 3.449528 3.430453 4.498962 2.777052 22 C 3.751282 2.845398 2.804138 3.894310 3.202504 23 H 4.484963 2.776639 2.338207 3.755600 3.451213 11 12 13 14 15 11 H 0.000000 12 H 1.746800 0.000000 13 H 4.923349 4.540875 0.000000 14 H 4.289454 3.866039 2.490740 0.000000 15 C 5.005520 5.825600 3.832282 3.831172 0.000000 16 H 5.656148 6.682144 4.889853 4.888955 1.104497 17 H 5.718432 6.287965 3.607756 3.606208 1.093598 18 O 4.644882 5.405533 3.225446 4.012145 1.420638 19 O 4.025565 4.899395 4.013810 3.225669 1.420507 20 C 2.806140 3.894894 3.899257 3.428795 2.244892 21 H 2.339916 3.756776 4.832622 4.080201 3.162655 22 C 3.334862 4.280753 3.428663 3.898629 2.244881 23 H 3.434424 4.500491 4.079580 4.832132 3.162589 16 17 18 19 20 16 H 0.000000 17 H 1.806866 0.000000 18 O 2.075008 2.062616 0.000000 19 O 2.074867 2.062626 2.288384 0.000000 20 C 2.865399 3.088455 2.259541 1.392830 0.000000 21 H 3.566472 4.046100 3.257675 2.109661 1.081388 22 C 2.865314 3.088448 1.392770 2.259546 1.383354 23 H 3.566249 4.046064 2.109648 3.257586 2.212250 21 22 23 21 H 0.000000 22 C 2.212277 0.000000 23 H 2.692519 1.081390 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103373 -1.366411 0.286609 2 1 0 0.964677 -2.445367 0.237777 3 6 0 0.814889 -0.706141 1.466787 4 6 0 0.814356 0.705296 1.467153 5 6 0 1.102786 1.366325 0.287378 6 1 0 0.963575 2.445233 0.239018 7 6 0 2.082240 -0.778435 -0.708472 8 1 0 1.880923 -1.170591 -1.714464 9 1 0 3.087505 -1.140012 -0.451771 10 6 0 2.082713 0.779283 -0.707223 11 1 0 1.883204 1.173099 -1.712910 12 1 0 3.087772 1.139856 -0.448307 13 1 0 0.372508 -1.246165 2.300109 14 1 0 0.371464 1.244574 2.300685 15 6 0 -2.587311 0.000154 0.209048 16 1 0 -3.496361 -0.000025 -0.418281 17 1 0 -2.852550 0.000333 1.269993 18 8 0 -1.797934 -1.144148 -0.083643 19 8 0 -1.798077 1.144235 -0.084259 20 6 0 -0.755954 0.691547 -0.889882 21 1 0 -0.450242 1.346010 -1.694630 22 6 0 -0.756061 -0.691806 -0.889679 23 1 0 -0.450570 -1.346509 -1.694318 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529928 0.9987591 0.9272397 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 649.0974421596 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoTSblyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004124 0.000350 -0.001411 Ang= -0.50 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586356 A.U. after 9 cycles NFock= 9 Conv=0.99D-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 0.000008118 -0.000028554 0.000003454 2 1 0.000003289 -0.000001023 0.000005331 3 6 -0.000014126 -0.000012877 -0.000000644 4 6 -0.000005316 0.000017526 -0.000008867 5 6 0.000006837 0.000019310 0.000011677 6 1 0.000001270 0.000000093 0.000005182 7 6 0.000002808 0.000024223 -0.000000426 8 1 0.000000869 0.000007626 -0.000001628 9 1 -0.000000058 0.000004955 0.000003511 10 6 -0.000009552 -0.000021912 -0.000009853 11 1 -0.000002838 -0.000005346 -0.000001901 12 1 0.000001569 -0.000006394 -0.000000235 13 1 -0.000004538 0.000000587 -0.000003122 14 1 -0.000005889 -0.000000884 -0.000003208 15 6 -0.000016806 -0.000040337 -0.000024446 16 1 -0.000004490 -0.000007072 0.000000226 17 1 0.000001201 0.000005142 0.000006321 18 8 0.000023331 0.000041660 0.000042004 19 8 0.000071053 0.000011233 0.000043880 20 6 -0.000042407 -0.000007678 -0.000019893 21 1 0.000001379 -0.000009758 -0.000005373 22 6 -0.000020892 0.000002957 -0.000039192 23 1 0.000005188 0.000006521 -0.000002798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071053 RMS 0.000017875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033756 RMS 0.000009148 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 --- -0.03897 0.00080 0.00308 0.00381 0.00490 Eigenvalues --- 0.01345 0.01451 0.01498 0.01609 0.02306 Eigenvalues --- 0.02405 0.02529 0.02842 0.03202 0.03554 Eigenvalues --- 0.03631 0.04080 0.04362 0.04645 0.05180 Eigenvalues --- 0.05190 0.05476 0.07070 0.07201 0.07504 Eigenvalues --- 0.07510 0.07950 0.08525 0.09163 0.09526 Eigenvalues --- 0.09585 0.10218 0.10659 0.10986 0.11806 Eigenvalues --- 0.11868 0.12655 0.14570 0.18601 0.18976 Eigenvalues --- 0.23132 0.25512 0.25811 0.25893 0.28665 Eigenvalues --- 0.29245 0.29885 0.30413 0.31511 0.31912 Eigenvalues --- 0.31941 0.32768 0.33990 0.35269 0.35272 Eigenvalues --- 0.35973 0.36064 0.37672 0.38793 0.39183 Eigenvalues --- 0.41555 0.41587 0.43840 Eigenvectors required to have negative eigenvalues: R4 R11 D79 D81 D70 1 -0.56494 -0.55996 -0.17383 0.17382 0.15591 D72 R24 D3 D30 D12 1 -0.15532 0.12334 0.11822 -0.11658 -0.11369 RFO step: Lambda0=6.736224935D-09 Lambda=-3.12082246D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056644 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R2 2.61302 0.00000 0.00000 0.00001 0.00001 2.61303 R3 2.86222 0.00001 0.00000 0.00000 0.00000 2.86222 R4 4.34893 0.00000 0.00000 0.00031 0.00031 4.34924 R5 2.66723 0.00001 0.00000 0.00002 0.00002 2.66725 R6 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R7 2.61304 -0.00001 0.00000 0.00004 0.00004 2.61308 R8 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86224 0.00001 0.00000 0.00000 0.00000 2.86224 R11 4.34891 -0.00001 0.00000 -0.00112 -0.00112 4.34779 R12 2.07555 0.00000 0.00000 0.00000 0.00000 2.07554 R13 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94366 -0.00002 0.00000 -0.00010 -0.00010 2.94356 R15 2.07552 0.00000 0.00000 -0.00001 -0.00001 2.07551 R16 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R17 2.08720 0.00000 0.00000 0.00004 0.00004 2.08723 R18 2.06660 0.00000 0.00000 -0.00003 -0.00003 2.06657 R19 2.68462 -0.00002 0.00000 -0.00024 -0.00024 2.68438 R20 2.68437 0.00003 0.00000 0.00013 0.00013 2.68449 R21 2.63195 -0.00001 0.00000 0.00010 0.00010 2.63205 R22 2.63207 -0.00002 0.00000 0.00011 0.00011 2.63218 R23 2.04353 0.00000 0.00000 0.00003 0.00003 2.04356 R24 2.61416 -0.00002 0.00000 0.00005 0.00005 2.61421 R25 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 A1 2.07697 0.00000 0.00000 0.00001 0.00001 2.07698 A2 2.02361 0.00001 0.00000 0.00004 0.00004 2.02365 A3 1.73617 0.00001 0.00000 0.00019 0.00019 1.73636 A4 2.10622 0.00000 0.00000 0.00006 0.00006 2.10628 A5 1.69885 -0.00002 0.00000 -0.00047 -0.00047 1.69838 A6 1.64344 0.00001 0.00000 0.00002 0.00002 1.64346 A7 2.06895 0.00000 0.00000 0.00005 0.00005 2.06900 A8 2.09666 0.00000 0.00000 -0.00004 -0.00004 2.09662 A9 2.09026 0.00000 0.00000 -0.00002 -0.00002 2.09024 A10 2.06889 0.00000 0.00000 -0.00002 -0.00002 2.06887 A11 2.09028 0.00000 0.00000 -0.00004 -0.00004 2.09024 A12 2.09675 0.00000 0.00000 0.00000 0.00000 2.09674 A13 2.07702 0.00000 0.00000 -0.00004 -0.00004 2.07698 A14 2.10591 0.00000 0.00000 -0.00011 -0.00011 2.10580 A15 1.69896 -0.00002 0.00000 -0.00014 -0.00014 1.69882 A16 2.02368 0.00001 0.00000 0.00005 0.00005 2.02373 A17 1.73609 0.00000 0.00000 -0.00004 -0.00004 1.73605 A18 1.64385 0.00001 0.00000 0.00042 0.00042 1.64427 A19 1.92270 0.00000 0.00000 -0.00003 -0.00003 1.92267 A20 1.88605 0.00000 0.00000 0.00004 0.00004 1.88609 A21 1.96911 0.00000 0.00000 0.00005 0.00005 1.96917 A22 1.83817 0.00000 0.00000 0.00001 0.00001 1.83818 A23 1.93675 -0.00001 0.00000 -0.00005 -0.00005 1.93670 A24 1.90564 0.00000 0.00000 -0.00003 -0.00003 1.90562 A25 1.96916 0.00001 0.00000 0.00003 0.00003 1.96919 A26 1.92281 0.00000 0.00000 0.00004 0.00004 1.92285 A27 1.88587 0.00000 0.00000 -0.00004 -0.00004 1.88583 A28 1.93668 0.00000 0.00000 -0.00002 -0.00002 1.93665 A29 1.90566 -0.00001 0.00000 -0.00007 -0.00007 1.90559 A30 1.83824 0.00000 0.00000 0.00007 0.00007 1.83831 A31 1.92986 0.00000 0.00000 0.00014 0.00014 1.93000 A32 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A33 1.91786 0.00001 0.00000 0.00009 0.00009 1.91795 A34 1.91216 0.00000 0.00000 0.00009 0.00009 1.91225 A35 1.91234 -0.00001 0.00000 -0.00013 -0.00013 1.91221 A36 1.87285 -0.00001 0.00000 -0.00019 -0.00019 1.87266 A37 1.84761 0.00000 0.00000 -0.00016 -0.00017 1.84744 A38 1.84769 -0.00001 0.00000 -0.00031 -0.00031 1.84738 A39 1.78557 -0.00003 0.00000 -0.00076 -0.00076 1.78481 A40 1.54570 0.00001 0.00000 0.00059 0.00059 1.54629 A41 1.86837 0.00001 0.00000 0.00019 0.00019 1.86856 A42 2.03226 0.00001 0.00000 0.00022 0.00022 2.03248 A43 1.90167 0.00001 0.00000 -0.00006 -0.00006 1.90161 A44 2.22099 -0.00001 0.00000 -0.00022 -0.00022 2.22077 A45 1.78585 -0.00003 0.00000 -0.00047 -0.00047 1.78539 A46 1.86831 0.00000 0.00000 -0.00012 -0.00012 1.86819 A47 1.54539 0.00001 0.00000 0.00011 0.00011 1.54550 A48 1.90173 0.00000 0.00000 -0.00014 -0.00014 1.90158 A49 2.03232 0.00001 0.00000 0.00026 0.00026 2.03258 A50 2.22093 -0.00001 0.00000 0.00013 0.00013 2.22106 D1 -2.98699 0.00000 0.00000 -0.00001 -0.00001 -2.98700 D2 -0.09492 0.00000 0.00000 -0.00004 -0.00004 -0.09496 D3 0.58099 -0.00001 0.00000 -0.00032 -0.00032 0.58067 D4 -2.81012 -0.00001 0.00000 -0.00035 -0.00035 -2.81047 D5 -1.15198 -0.00001 0.00000 -0.00006 -0.00006 -1.15205 D6 1.74009 0.00000 0.00000 -0.00009 -0.00009 1.74000 D7 0.83109 0.00000 0.00000 0.00039 0.00039 0.83148 D8 -1.16851 0.00000 0.00000 0.00037 0.00037 -1.16814 D9 3.00607 0.00000 0.00000 0.00034 0.00034 3.00641 D10 -2.72450 0.00001 0.00000 0.00069 0.00069 -2.72381 D11 1.55909 0.00000 0.00000 0.00067 0.00067 1.55975 D12 -0.54952 0.00000 0.00000 0.00064 0.00064 -0.54888 D13 -0.96045 -0.00001 0.00000 0.00016 0.00016 -0.96029 D14 -2.96005 -0.00001 0.00000 0.00014 0.00014 -2.95992 D15 1.21453 -0.00001 0.00000 0.00011 0.00011 1.21463 D16 1.11258 0.00001 0.00000 0.00064 0.00064 1.11322 D17 3.11115 0.00000 0.00000 0.00023 0.00023 3.11138 D18 -0.92544 0.00000 0.00000 0.00039 0.00039 -0.92505 D19 -1.00166 0.00001 0.00000 0.00070 0.00070 -1.00095 D20 0.99691 0.00000 0.00000 0.00030 0.00030 0.99721 D21 -3.03968 0.00000 0.00000 0.00045 0.00045 -3.03923 D22 -3.12534 0.00002 0.00000 0.00071 0.00071 -3.12462 D23 -1.12677 0.00001 0.00000 0.00031 0.00031 -1.12646 D24 1.11983 0.00001 0.00000 0.00046 0.00046 1.12029 D25 -0.00037 0.00000 0.00000 0.00007 0.00007 -0.00030 D26 2.89288 0.00000 0.00000 -0.00019 -0.00019 2.89269 D27 -2.89338 0.00000 0.00000 0.00010 0.00010 -2.89328 D28 -0.00013 0.00000 0.00000 -0.00016 -0.00016 -0.00029 D29 2.98727 0.00000 0.00000 0.00009 0.00009 2.98736 D30 -0.58118 0.00001 0.00000 -0.00015 -0.00015 -0.58134 D31 1.15227 0.00001 0.00000 0.00023 0.00023 1.15251 D32 0.09497 0.00000 0.00000 0.00036 0.00036 0.09533 D33 2.80970 0.00001 0.00000 0.00011 0.00011 2.80981 D34 -1.74003 0.00001 0.00000 0.00050 0.00050 -1.73953 D35 0.55166 -0.00001 0.00000 0.00050 0.00050 0.55216 D36 2.72667 -0.00001 0.00000 0.00052 0.00052 2.72719 D37 -1.55687 0.00000 0.00000 0.00060 0.00060 -1.55627 D38 -3.00438 0.00000 0.00000 0.00024 0.00024 -3.00414 D39 -0.82938 0.00000 0.00000 0.00026 0.00026 -0.82912 D40 1.17027 0.00000 0.00000 0.00034 0.00034 1.17061 D41 -1.21271 0.00001 0.00000 0.00042 0.00042 -1.21229 D42 0.96230 0.00001 0.00000 0.00044 0.00044 0.96274 D43 2.96194 0.00001 0.00000 0.00052 0.00052 2.96247 D44 1.00260 -0.00001 0.00000 -0.00025 -0.00025 1.00235 D45 3.04061 0.00000 0.00000 0.00005 0.00005 3.04066 D46 -0.99580 -0.00001 0.00000 0.00008 0.00008 -0.99571 D47 -1.11170 0.00000 0.00000 -0.00016 -0.00016 -1.11186 D48 0.92631 0.00001 0.00000 0.00014 0.00014 0.92645 D49 -3.11010 0.00000 0.00000 0.00017 0.00017 -3.10993 D50 3.12606 -0.00001 0.00000 -0.00030 -0.00030 3.12577 D51 -1.11911 0.00000 0.00000 0.00000 0.00000 -1.11911 D52 1.12766 -0.00001 0.00000 0.00003 0.00003 1.12770 D53 -0.00144 0.00000 0.00000 -0.00068 -0.00068 -0.00212 D54 -2.16884 0.00000 0.00000 -0.00074 -0.00074 -2.16958 D55 2.09577 0.00000 0.00000 -0.00077 -0.00077 2.09500 D56 2.16584 0.00000 0.00000 -0.00072 -0.00072 2.16512 D57 -0.00156 0.00000 0.00000 -0.00078 -0.00078 -0.00234 D58 -2.02014 0.00000 0.00000 -0.00080 -0.00080 -2.02094 D59 -2.09883 0.00000 0.00000 -0.00075 -0.00075 -2.09958 D60 2.01695 0.00000 0.00000 -0.00081 -0.00081 2.01614 D61 -0.00163 0.00000 0.00000 -0.00083 -0.00083 -0.00246 D62 1.78702 0.00000 0.00000 -0.00245 -0.00245 1.78457 D63 -2.37255 0.00000 0.00000 -0.00222 -0.00222 -2.37477 D64 -0.29768 -0.00001 0.00000 -0.00244 -0.00244 -0.30011 D65 -1.78723 0.00001 0.00000 0.00244 0.00244 -1.78479 D66 2.37226 0.00000 0.00000 0.00230 0.00230 2.37455 D67 0.29749 0.00001 0.00000 0.00237 0.00237 0.29987 D68 2.15898 0.00000 0.00000 0.00115 0.00115 2.16014 D69 0.18504 0.00001 0.00000 0.00156 0.00156 0.18660 D70 -2.47372 0.00000 0.00000 0.00111 0.00111 -2.47261 D71 -2.15841 0.00000 0.00000 -0.00125 -0.00125 -2.15966 D72 2.47411 0.00000 0.00000 -0.00159 -0.00159 2.47252 D73 -0.18456 -0.00001 0.00000 -0.00141 -0.00141 -0.18597 D74 -0.00064 0.00000 0.00000 -0.00023 -0.00023 -0.00087 D75 1.91851 -0.00003 0.00000 -0.00089 -0.00089 1.91763 D76 -1.77257 -0.00001 0.00000 -0.00034 -0.00034 -1.77291 D77 -1.91947 0.00003 0.00000 0.00058 0.00058 -1.91889 D78 -0.00032 0.00000 0.00000 -0.00008 -0.00008 -0.00039 D79 2.59178 0.00002 0.00000 0.00047 0.00047 2.59225 D80 1.77176 0.00001 0.00000 0.00062 0.00062 1.77238 D81 -2.59227 -0.00002 0.00000 -0.00004 -0.00004 -2.59230 D82 -0.00016 0.00000 0.00000 0.00051 0.00051 0.00035 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002776 0.001800 NO RMS Displacement 0.000567 0.001200 YES Predicted change in Energy=-1.526633D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.108347 -1.366535 0.357998 2 1 0 0.971293 -2.445524 0.305440 3 6 0 0.785615 -0.705989 1.529126 4 6 0 0.784852 0.705461 1.529157 5 6 0 1.107250 1.366265 0.358055 6 1 0 0.969404 2.445148 0.305491 7 6 0 2.115299 -0.778556 -0.608652 8 1 0 1.942778 -1.170653 -1.620001 9 1 0 3.112812 -1.140172 -0.323355 10 6 0 2.115841 0.779107 -0.607398 11 1 0 1.945962 1.172901 -1.618513 12 1 0 3.112911 1.139540 -0.319065 13 1 0 0.319273 -1.245882 2.349362 14 1 0 0.317692 1.244816 2.349277 15 6 0 -2.578716 0.000492 0.173971 16 1 0 -3.468294 0.000224 -0.480710 17 1 0 -2.875928 0.001108 1.226392 18 8 0 -1.780943 -1.143808 -0.094333 19 8 0 -1.780627 1.144364 -0.095546 20 6 0 -0.716408 0.691350 -0.871666 21 1 0 -0.388149 1.345395 -1.667848 22 6 0 -0.716811 -0.692029 -0.871165 23 1 0 -0.388734 -1.347085 -1.666571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088928 0.000000 3 C 1.382757 2.134916 0.000000 4 C 2.401964 3.385402 1.411450 0.000000 5 C 2.732800 3.814575 2.401893 1.382781 0.000000 6 H 3.814576 4.890673 3.385370 2.134931 1.088924 7 C 1.514624 2.218805 2.518615 2.922776 2.559480 8 H 2.155719 2.505275 3.387025 3.844189 3.323667 9 H 2.129170 2.585621 3.006002 3.501080 3.281589 10 C 2.559456 3.541400 2.922285 2.518298 1.514632 11 H 3.325197 4.212431 3.845031 3.387404 2.155841 12 H 3.279803 4.222466 3.498299 3.004032 2.128984 13 H 2.145396 2.458025 1.087082 2.167311 3.377798 14 H 3.377792 4.268849 2.167311 1.087078 2.145488 15 C 3.936630 4.313100 3.695170 3.694198 3.935170 16 H 4.849443 5.129293 4.757511 4.756698 4.848216 17 H 4.301046 4.651373 3.741461 3.740200 4.299229 18 O 2.932952 3.070681 3.068309 3.555112 3.853152 19 O 3.854411 4.541051 3.556538 3.068221 2.931693 20 C 3.012755 3.751519 3.157916 2.831596 2.300750 21 H 3.701097 4.484754 3.975744 3.465010 2.518122 22 C 2.301521 2.703486 2.831762 3.157454 3.012432 23 H 2.518036 2.635350 3.464474 3.975290 3.701263 6 7 8 9 10 6 H 0.000000 7 C 3.541328 0.000000 8 H 4.210581 1.098331 0.000000 9 H 4.224236 1.098723 1.746768 0.000000 10 C 2.218869 1.557664 2.203833 2.181344 0.000000 11 H 2.504809 2.203788 2.343557 2.896425 1.098310 12 H 2.586369 2.181326 2.898041 2.279716 1.098725 13 H 4.268932 3.491984 4.289204 3.867616 4.008824 14 H 2.458168 4.009335 4.922455 4.543548 3.491727 15 C 4.310777 4.822156 5.003381 5.825971 4.822410 16 H 5.127273 5.639094 5.652313 6.681035 5.639616 17 H 4.648438 5.374720 5.717946 6.290409 5.374554 18 O 4.539259 3.946978 4.024237 4.899113 4.375587 19 O 3.068475 4.374830 4.641876 5.405252 3.946881 20 C 2.702493 3.201307 3.331416 4.279959 2.845905 21 H 2.635616 3.449684 3.430162 4.499159 2.777625 22 C 3.750962 2.845566 2.804149 3.894476 3.202769 23 H 4.484930 2.777157 2.338642 3.756044 3.451874 11 12 13 14 15 11 H 0.000000 12 H 1.746840 0.000000 13 H 4.923481 4.540391 0.000000 14 H 4.289498 3.865796 2.490698 0.000000 15 C 5.006021 5.825387 3.831986 3.830075 0.000000 16 H 5.655434 6.681050 4.889556 4.887895 1.104516 17 H 5.719896 6.288932 3.609066 3.606507 1.093584 18 O 4.645437 5.404997 3.223814 4.010115 1.420510 19 O 4.025879 4.898642 4.012534 3.223382 1.420573 20 C 2.806757 3.894859 3.898785 3.427851 2.244734 21 H 2.340996 3.757528 4.832509 4.079905 3.162221 22 C 3.335693 4.280914 3.428122 3.897795 2.244679 23 H 3.435614 4.501177 4.079122 4.831565 3.162211 16 17 18 19 20 16 H 0.000000 17 H 1.806957 0.000000 18 O 2.074910 2.062556 0.000000 19 O 2.075000 2.062581 2.288172 0.000000 20 C 2.864154 3.088982 2.259488 1.392891 0.000000 21 H 3.564558 4.046329 3.257600 2.109868 1.081404 22 C 2.863971 3.089008 1.392821 2.259563 1.383379 23 H 3.564436 4.046356 2.109858 3.257730 2.212343 21 22 23 21 H 0.000000 22 C 2.212198 0.000000 23 H 2.692481 1.081390 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103628 -1.366509 0.286419 2 1 0 0.965281 -2.445499 0.237390 3 6 0 0.814331 -0.706441 1.466518 4 6 0 0.813374 0.705009 1.467095 5 6 0 1.102156 1.366290 0.287521 6 1 0 0.962717 2.445173 0.239309 7 6 0 2.082527 -0.778025 -0.708332 8 1 0 1.881292 -1.169777 -1.714496 9 1 0 3.087819 -1.139597 -0.451730 10 6 0 2.082888 0.779637 -0.706517 11 1 0 1.884192 1.173777 -1.712231 12 1 0 3.087725 1.140113 -0.446598 13 1 0 0.371643 -1.246704 2.299518 14 1 0 0.369714 1.243994 2.300402 15 6 0 -2.587371 0.000036 0.208109 16 1 0 -3.495256 -0.000124 -0.420939 17 1 0 -2.854454 0.000222 1.268577 18 8 0 -1.797415 -1.144046 -0.083258 19 8 0 -1.797450 1.144126 -0.083631 20 6 0 -0.755733 0.691555 -0.889949 21 1 0 -0.450400 1.345942 -1.694925 22 6 0 -0.755929 -0.691823 -0.889950 23 1 0 -0.450576 -1.346539 -1.694631 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532935 0.9989789 0.9273839 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 649.1318301317 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoTSblyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000092 0.000104 -0.000041 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586496 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001019 0.000001528 0.000001573 2 1 0.000001290 -0.000000515 0.000002883 3 6 -0.000000845 0.000001123 -0.000001403 4 6 -0.000007572 -0.000002284 -0.000005054 5 6 0.000006174 0.000000312 0.000009420 6 1 0.000001287 0.000000624 0.000001053 7 6 0.000001093 -0.000001388 -0.000002144 8 1 0.000001951 -0.000000749 -0.000001673 9 1 -0.000001075 0.000000279 0.000000920 10 6 -0.000000131 -0.000001430 -0.000001363 11 1 -0.000004882 -0.000001235 -0.000001328 12 1 -0.000000046 0.000001967 -0.000005717 13 1 -0.000000078 0.000000922 -0.000000691 14 1 0.000001149 -0.000000308 0.000000114 15 6 0.000011664 0.000030797 -0.000020476 16 1 -0.000003196 0.000005173 0.000003521 17 1 0.000001376 -0.000003241 0.000000588 18 8 0.000036006 -0.000023350 0.000013044 19 8 0.000006279 -0.000018999 0.000009322 20 6 -0.000019649 0.000001625 -0.000005116 21 1 0.000002048 0.000000864 0.000001525 22 6 -0.000027936 0.000004428 0.000004723 23 1 -0.000003887 0.000003858 -0.000003722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036006 RMS 0.000009072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022228 RMS 0.000004495 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 --- -0.03896 0.00113 0.00221 0.00324 0.00492 Eigenvalues --- 0.01345 0.01449 0.01498 0.01610 0.02304 Eigenvalues --- 0.02411 0.02529 0.02819 0.03197 0.03553 Eigenvalues --- 0.03632 0.04080 0.04362 0.04644 0.05163 Eigenvalues --- 0.05190 0.05473 0.06851 0.07201 0.07483 Eigenvalues --- 0.07505 0.07951 0.08525 0.09135 0.09537 Eigenvalues --- 0.09573 0.10238 0.10658 0.10992 0.11806 Eigenvalues --- 0.11868 0.12656 0.14570 0.18602 0.18954 Eigenvalues --- 0.23134 0.25506 0.25808 0.25893 0.28665 Eigenvalues --- 0.29240 0.29885 0.30413 0.31511 0.31911 Eigenvalues --- 0.31926 0.32771 0.33991 0.35269 0.35272 Eigenvalues --- 0.35973 0.36064 0.37680 0.38793 0.39186 Eigenvalues --- 0.41555 0.41584 0.43840 Eigenvectors required to have negative eigenvalues: R4 R11 D79 D81 D70 1 -0.56473 -0.55967 -0.17432 0.17392 0.15280 D72 R24 D3 D30 D12 1 -0.15194 0.12308 0.11840 -0.11687 -0.11453 RFO step: Lambda0=9.106223171D-10 Lambda=-9.56280756D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049736 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05777 0.00000 0.00000 0.00000 0.00000 2.05778 R2 2.61303 0.00000 0.00000 0.00002 0.00002 2.61305 R3 2.86222 0.00000 0.00000 0.00000 0.00000 2.86223 R4 4.34924 0.00000 0.00000 -0.00069 -0.00069 4.34855 R5 2.66725 0.00000 0.00000 -0.00002 -0.00002 2.66724 R6 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R7 2.61308 0.00000 0.00000 -0.00003 -0.00003 2.61305 R8 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R11 4.34779 0.00000 0.00000 0.00041 0.00041 4.34820 R12 2.07554 0.00000 0.00000 -0.00001 -0.00001 2.07554 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07628 R14 2.94356 0.00000 0.00000 0.00000 0.00000 2.94356 R15 2.07551 0.00000 0.00000 0.00001 0.00001 2.07551 R16 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R17 2.08723 0.00000 0.00000 0.00002 0.00002 2.08725 R18 2.06657 0.00000 0.00000 -0.00003 -0.00003 2.06654 R19 2.68438 0.00002 0.00000 0.00011 0.00011 2.68449 R20 2.68449 -0.00002 0.00000 -0.00019 -0.00019 2.68430 R21 2.63205 -0.00002 0.00000 0.00004 0.00004 2.63209 R22 2.63218 -0.00002 0.00000 0.00000 0.00000 2.63218 R23 2.04356 0.00000 0.00000 0.00000 0.00000 2.04355 R24 2.61421 0.00000 0.00000 0.00004 0.00004 2.61424 R25 2.04353 0.00000 0.00000 0.00003 0.00003 2.04356 A1 2.07698 0.00000 0.00000 -0.00005 -0.00005 2.07693 A2 2.02365 0.00000 0.00000 0.00000 0.00000 2.02364 A3 1.73636 0.00000 0.00000 0.00001 0.00001 1.73637 A4 2.10628 0.00000 0.00000 -0.00008 -0.00008 2.10620 A5 1.69838 0.00000 0.00000 0.00002 0.00002 1.69840 A6 1.64346 0.00000 0.00000 0.00030 0.00030 1.64376 A7 2.06900 0.00000 0.00000 -0.00004 -0.00004 2.06896 A8 2.09662 0.00000 0.00000 0.00003 0.00003 2.09665 A9 2.09024 0.00000 0.00000 -0.00001 -0.00001 2.09023 A10 2.06887 0.00000 0.00000 0.00004 0.00004 2.06891 A11 2.09024 0.00000 0.00000 0.00000 0.00000 2.09025 A12 2.09674 0.00000 0.00000 -0.00003 -0.00003 2.09671 A13 2.07698 0.00000 0.00000 0.00000 0.00000 2.07698 A14 2.10580 0.00000 0.00000 0.00016 0.00016 2.10595 A15 1.69882 0.00000 0.00000 -0.00024 -0.00024 1.69859 A16 2.02373 0.00000 0.00000 -0.00002 -0.00002 2.02372 A17 1.73605 0.00000 0.00000 0.00008 0.00008 1.73613 A18 1.64427 0.00000 0.00000 -0.00018 -0.00018 1.64409 A19 1.92267 0.00000 0.00000 0.00002 0.00002 1.92269 A20 1.88609 0.00000 0.00000 -0.00005 -0.00005 1.88604 A21 1.96917 0.00000 0.00000 -0.00001 -0.00001 1.96916 A22 1.83818 0.00000 0.00000 0.00003 0.00003 1.83821 A23 1.93670 0.00000 0.00000 -0.00002 -0.00002 1.93668 A24 1.90562 0.00000 0.00000 0.00002 0.00002 1.90564 A25 1.96919 0.00000 0.00000 0.00000 0.00000 1.96919 A26 1.92285 0.00000 0.00000 -0.00007 -0.00007 1.92278 A27 1.88583 0.00000 0.00000 0.00007 0.00007 1.88590 A28 1.93665 0.00000 0.00000 0.00000 0.00000 1.93666 A29 1.90559 0.00000 0.00000 0.00003 0.00003 1.90562 A30 1.83831 0.00000 0.00000 -0.00004 -0.00004 1.83827 A31 1.93000 0.00000 0.00000 0.00006 0.00006 1.93006 A32 1.91790 0.00001 0.00000 0.00006 0.00006 1.91796 A33 1.91795 0.00000 0.00000 -0.00001 -0.00001 1.91794 A34 1.91225 -0.00001 0.00000 -0.00011 -0.00011 1.91214 A35 1.91221 0.00000 0.00000 0.00006 0.00006 1.91227 A36 1.87266 0.00001 0.00000 -0.00007 -0.00007 1.87259 A37 1.84744 -0.00002 0.00000 -0.00028 -0.00028 1.84716 A38 1.84738 0.00000 0.00000 -0.00016 -0.00017 1.84722 A39 1.78481 -0.00001 0.00000 -0.00013 -0.00013 1.78468 A40 1.54629 0.00000 0.00000 -0.00014 -0.00014 1.54614 A41 1.86856 0.00000 0.00000 -0.00013 -0.00013 1.86843 A42 2.03248 0.00000 0.00000 0.00015 0.00015 2.03263 A43 1.90161 0.00000 0.00000 -0.00006 -0.00006 1.90154 A44 2.22077 0.00000 0.00000 0.00014 0.00014 2.22091 A45 1.78539 -0.00001 0.00000 -0.00041 -0.00041 1.78498 A46 1.86819 0.00000 0.00000 0.00014 0.00014 1.86833 A47 1.54550 0.00001 0.00000 0.00041 0.00041 1.54591 A48 1.90158 0.00001 0.00000 -0.00002 -0.00002 1.90156 A49 2.03258 0.00000 0.00000 0.00009 0.00009 2.03267 A50 2.22106 0.00000 0.00000 -0.00017 -0.00017 2.22089 D1 -2.98700 0.00000 0.00000 -0.00017 -0.00017 -2.98717 D2 -0.09496 0.00000 0.00000 -0.00025 -0.00025 -0.09521 D3 0.58067 0.00000 0.00000 0.00019 0.00019 0.58086 D4 -2.81047 0.00000 0.00000 0.00010 0.00010 -2.81036 D5 -1.15205 0.00000 0.00000 -0.00016 -0.00016 -1.15221 D6 1.74000 0.00000 0.00000 -0.00024 -0.00024 1.73976 D7 0.83148 0.00000 0.00000 -0.00034 -0.00034 0.83114 D8 -1.16814 0.00000 0.00000 -0.00036 -0.00036 -1.16851 D9 3.00641 0.00000 0.00000 -0.00035 -0.00035 3.00606 D10 -2.72381 0.00000 0.00000 -0.00070 -0.00070 -2.72451 D11 1.55975 0.00000 0.00000 -0.00072 -0.00072 1.55903 D12 -0.54888 0.00000 0.00000 -0.00071 -0.00071 -0.54959 D13 -0.96029 0.00000 0.00000 -0.00051 -0.00051 -0.96080 D14 -2.95992 0.00000 0.00000 -0.00053 -0.00053 -2.96045 D15 1.21463 0.00000 0.00000 -0.00052 -0.00052 1.21412 D16 1.11322 0.00000 0.00000 -0.00006 -0.00006 1.11317 D17 3.11138 0.00000 0.00000 -0.00021 -0.00021 3.11117 D18 -0.92505 0.00000 0.00000 -0.00021 -0.00021 -0.92527 D19 -1.00095 0.00000 0.00000 -0.00001 -0.00001 -1.00096 D20 0.99721 0.00000 0.00000 -0.00017 -0.00017 0.99704 D21 -3.03923 0.00000 0.00000 -0.00017 -0.00017 -3.03940 D22 -3.12462 0.00000 0.00000 0.00001 0.00001 -3.12461 D23 -1.12646 0.00000 0.00000 -0.00014 -0.00014 -1.12661 D24 1.12029 0.00000 0.00000 -0.00015 -0.00015 1.12014 D25 -0.00030 0.00000 0.00000 0.00001 0.00001 -0.00029 D26 2.89269 0.00000 0.00000 0.00007 0.00007 2.89276 D27 -2.89328 0.00000 0.00000 0.00009 0.00009 -2.89319 D28 -0.00029 0.00000 0.00000 0.00015 0.00015 -0.00014 D29 2.98736 0.00000 0.00000 -0.00007 -0.00007 2.98730 D30 -0.58134 0.00000 0.00000 0.00030 0.00030 -0.58104 D31 1.15251 0.00000 0.00000 -0.00002 -0.00002 1.15249 D32 0.09533 0.00000 0.00000 -0.00013 -0.00013 0.09520 D33 2.80981 0.00000 0.00000 0.00024 0.00024 2.81005 D34 -1.73953 0.00000 0.00000 -0.00009 -0.00009 -1.73961 D35 0.55216 0.00000 0.00000 -0.00082 -0.00082 0.55134 D36 2.72719 0.00000 0.00000 -0.00087 -0.00087 2.72632 D37 -1.55627 0.00000 0.00000 -0.00090 -0.00090 -1.55718 D38 -3.00414 0.00000 0.00000 -0.00046 -0.00046 -3.00460 D39 -0.82912 0.00000 0.00000 -0.00051 -0.00051 -0.82962 D40 1.17061 0.00000 0.00000 -0.00055 -0.00055 1.17006 D41 -1.21229 0.00000 0.00000 -0.00046 -0.00046 -1.21274 D42 0.96274 0.00000 0.00000 -0.00051 -0.00051 0.96223 D43 2.96247 0.00000 0.00000 -0.00054 -0.00054 2.96192 D44 1.00235 0.00000 0.00000 -0.00044 -0.00044 1.00191 D45 3.04066 0.00000 0.00000 -0.00033 -0.00033 3.04033 D46 -0.99571 0.00000 0.00000 -0.00026 -0.00026 -0.99598 D47 -1.11186 0.00000 0.00000 -0.00040 -0.00040 -1.11226 D48 0.92645 0.00000 0.00000 -0.00028 -0.00028 0.92616 D49 -3.10993 0.00000 0.00000 -0.00022 -0.00022 -3.11015 D50 3.12577 0.00000 0.00000 -0.00035 -0.00035 3.12541 D51 -1.11911 0.00000 0.00000 -0.00024 -0.00024 -1.11935 D52 1.12770 0.00000 0.00000 -0.00018 -0.00018 1.12752 D53 -0.00212 0.00000 0.00000 0.00095 0.00095 -0.00117 D54 -2.16958 0.00000 0.00000 0.00104 0.00104 -2.16855 D55 2.09500 0.00000 0.00000 0.00106 0.00106 2.09606 D56 2.16512 0.00000 0.00000 0.00096 0.00096 2.16608 D57 -0.00234 0.00000 0.00000 0.00105 0.00105 -0.00129 D58 -2.02094 0.00000 0.00000 0.00107 0.00107 -2.01987 D59 -2.09958 0.00000 0.00000 0.00100 0.00100 -2.09858 D60 2.01614 0.00000 0.00000 0.00109 0.00109 2.01723 D61 -0.00246 0.00000 0.00000 0.00111 0.00111 -0.00135 D62 1.78457 0.00000 0.00000 -0.00165 -0.00165 1.78292 D63 -2.37477 0.00000 0.00000 -0.00161 -0.00161 -2.37638 D64 -0.30011 -0.00001 0.00000 -0.00163 -0.00163 -0.30175 D65 -1.78479 0.00000 0.00000 0.00167 0.00167 -1.78311 D66 2.37455 0.00000 0.00000 0.00156 0.00156 2.37612 D67 0.29987 0.00001 0.00000 0.00170 0.00170 0.30156 D68 2.16014 0.00000 0.00000 0.00090 0.00090 2.16103 D69 0.18660 0.00000 0.00000 0.00094 0.00094 0.18754 D70 -2.47261 0.00000 0.00000 0.00118 0.00118 -2.47144 D71 -2.15966 0.00000 0.00000 -0.00087 -0.00087 -2.16052 D72 2.47252 0.00000 0.00000 -0.00068 -0.00068 2.47184 D73 -0.18597 0.00000 0.00000 -0.00110 -0.00110 -0.18706 D74 -0.00087 0.00000 0.00000 0.00026 0.00026 -0.00062 D75 1.91763 -0.00001 0.00000 -0.00015 -0.00015 1.91747 D76 -1.77291 -0.00001 0.00000 -0.00032 -0.00032 -1.77324 D77 -1.91889 0.00001 0.00000 0.00050 0.00050 -1.91840 D78 -0.00039 0.00000 0.00000 0.00008 0.00008 -0.00031 D79 2.59225 0.00000 0.00000 -0.00009 -0.00009 2.59217 D80 1.77238 0.00000 0.00000 0.00002 0.00002 1.77240 D81 -2.59230 -0.00001 0.00000 -0.00039 -0.00039 -2.59269 D82 0.00035 0.00000 0.00000 -0.00056 -0.00056 -0.00021 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002392 0.001800 NO RMS Displacement 0.000497 0.001200 YES Predicted change in Energy=-4.735934D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.108157 -1.366474 0.357882 2 1 0 0.971019 -2.445454 0.305333 3 6 0 0.785571 -0.705963 1.529082 4 6 0 0.785107 0.705477 1.529187 5 6 0 1.107606 1.366313 0.358148 6 1 0 0.969915 2.445222 0.305661 7 6 0 2.115410 -0.778628 -0.608540 8 1 0 1.943350 -1.171007 -1.619854 9 1 0 3.112839 -1.140050 -0.322706 10 6 0 2.115737 0.779036 -0.607710 11 1 0 1.945150 1.172536 -1.618825 12 1 0 3.112940 1.139717 -0.320146 13 1 0 0.319064 -1.245793 2.349260 14 1 0 0.318130 1.244891 2.349372 15 6 0 -2.578769 0.000339 0.173829 16 1 0 -3.467559 0.000131 -0.481940 17 1 0 -2.877194 0.000700 1.225891 18 8 0 -1.780514 -1.143891 -0.093653 19 8 0 -1.780452 1.144189 -0.094558 20 6 0 -0.716551 0.691487 -0.871291 21 1 0 -0.388454 1.345773 -1.667340 22 6 0 -0.716758 -0.691911 -0.870925 23 1 0 -0.389023 -1.346702 -1.666710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088929 0.000000 3 C 1.382768 2.134896 0.000000 4 C 2.401937 3.385373 1.411440 0.000000 5 C 2.732787 3.814579 2.401900 1.382767 0.000000 6 H 3.814560 4.890676 3.385367 2.134920 1.088925 7 C 1.514626 2.218807 2.518567 2.922696 2.559478 8 H 2.155735 2.505192 3.387110 3.844370 3.323996 9 H 2.129136 2.585712 3.005616 3.500545 3.281216 10 C 2.559453 3.541379 2.922404 2.518396 1.514630 11 H 3.324831 4.212027 3.844828 3.387303 2.155794 12 H 3.280225 4.222855 3.498976 3.004565 2.129036 13 H 2.145418 2.458021 1.087077 2.167296 3.377784 14 H 3.377781 4.268842 2.167305 1.087078 2.145458 15 C 3.936430 4.312794 3.695180 3.694574 3.935634 16 H 4.848721 5.128515 4.757299 4.756818 4.848127 17 H 4.301817 4.651864 3.742612 3.741811 4.300756 18 O 2.932208 3.069884 3.067546 3.554741 3.853113 19 O 3.853854 4.540489 3.555804 3.067753 2.931750 20 C 3.012579 3.751365 3.157694 2.831514 2.300969 21 H 3.701034 4.484753 3.975559 3.464825 2.518177 22 C 2.301156 2.703162 2.831470 3.157346 3.012509 23 H 2.518116 2.635512 3.464578 3.975396 3.701404 6 7 8 9 10 6 H 0.000000 7 C 3.541346 0.000000 8 H 4.210972 1.098327 0.000000 9 H 4.223877 1.098723 1.746785 0.000000 10 C 2.218857 1.557665 2.203820 2.181360 0.000000 11 H 2.504886 2.203794 2.343544 2.896805 1.098315 12 H 2.586219 2.181349 2.897693 2.279769 1.098725 13 H 4.268899 3.491945 4.289261 3.867268 4.008945 14 H 2.458124 4.009251 4.922668 4.542945 3.491811 15 C 4.311380 4.822262 5.003890 5.825929 4.822402 16 H 5.127374 5.638444 5.651933 6.680346 5.638769 17 H 4.650028 5.375741 5.719161 6.291261 5.375617 18 O 4.539388 3.946739 4.024572 4.898712 4.375234 19 O 3.068775 4.374831 4.642559 5.405007 3.946764 20 C 2.702771 3.201606 3.332312 4.280153 2.845873 21 H 2.635657 3.450141 3.431289 4.499601 2.777585 22 C 3.751110 2.845618 2.804746 3.894507 3.202498 23 H 4.485047 2.777520 2.339450 3.756606 3.451676 11 12 13 14 15 11 H 0.000000 12 H 1.746819 0.000000 13 H 4.923227 4.541160 0.000000 14 H 4.289407 3.866310 2.490685 0.000000 15 C 5.005347 5.825612 3.831811 3.830656 0.000000 16 H 5.653712 6.680405 4.889431 4.888476 1.104527 17 H 5.720193 6.290413 3.609954 3.608368 1.093568 18 O 4.644626 5.404818 3.222798 4.009857 1.420571 19 O 4.025456 4.898591 4.011512 3.222884 1.420470 20 C 2.806219 3.894826 3.898398 3.427753 2.244509 21 H 2.340527 3.757279 4.832171 4.079634 3.161895 22 C 3.334857 4.280748 3.427726 3.897757 2.244506 23 H 3.434707 4.501028 4.079164 4.831701 3.161818 16 17 18 19 20 16 H 0.000000 17 H 1.806991 0.000000 18 O 2.075013 2.062521 0.000000 19 O 2.074913 2.062522 2.288081 0.000000 20 C 2.863148 3.089294 2.259503 1.392888 0.000000 21 H 3.563260 4.046460 3.257722 2.109962 1.081403 22 C 2.863065 3.089310 1.392844 2.259525 1.383399 23 H 3.563008 4.046434 2.109950 3.257648 2.212279 21 22 23 21 H 0.000000 22 C 2.212288 0.000000 23 H 2.692475 1.081404 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103248 -1.366463 0.286457 2 1 0 0.964762 -2.445442 0.237543 3 6 0 0.813975 -0.706281 1.466511 4 6 0 0.813399 0.705159 1.466994 5 6 0 1.102482 1.366324 0.287445 6 1 0 0.963270 2.445234 0.239165 7 6 0 2.082622 -0.778280 -0.708007 8 1 0 1.881963 -1.170415 -1.714133 9 1 0 3.087791 -1.139687 -0.450688 10 6 0 2.082845 0.779384 -0.706784 11 1 0 1.883600 1.173127 -1.712549 12 1 0 3.087778 1.140080 -0.447543 13 1 0 0.370975 -1.246362 2.299458 14 1 0 0.369842 1.244322 2.300240 15 6 0 -2.587528 0.000069 0.207462 16 1 0 -3.494570 -0.000049 -0.422821 17 1 0 -2.855977 0.000135 1.267569 18 8 0 -1.797091 -1.144021 -0.082862 19 8 0 -1.797241 1.144059 -0.083177 20 6 0 -0.755775 0.691651 -0.889906 21 1 0 -0.450454 1.346170 -1.694777 22 6 0 -0.755858 -0.691748 -0.889892 23 1 0 -0.450785 -1.346306 -1.694826 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534295 0.9990524 0.9274284 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 649.1456692617 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoTSblyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000046 0.000024 0.000025 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586526 A.U. after 7 cycles NFock= 7 Conv=0.67D-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 0.000004008 -0.000002564 0.000004490 2 1 -0.000001807 0.000000203 -0.000001251 3 6 -0.000001392 0.000000802 -0.000002158 4 6 0.000001113 -0.000001086 -0.000000133 5 6 0.000000428 0.000001402 -0.000001217 6 1 0.000001951 0.000000311 0.000001499 7 6 -0.000000917 0.000002357 -0.000002388 8 1 0.000000598 -0.000000134 -0.000001108 9 1 -0.000000177 0.000001350 0.000000447 10 6 0.000000111 -0.000001382 -0.000001607 11 1 -0.000002383 -0.000001078 -0.000001329 12 1 0.000000205 0.000000127 -0.000002934 13 1 0.000001303 -0.000000274 0.000000040 14 1 0.000001398 -0.000000456 -0.000000182 15 6 0.000004271 -0.000030854 0.000001364 16 1 -0.000001405 -0.000004441 0.000002307 17 1 0.000001110 0.000002891 0.000001586 18 8 -0.000014929 0.000019104 -0.000000642 19 8 0.000017164 0.000020014 0.000000638 20 6 -0.000009694 -0.000005770 0.000007792 21 1 -0.000004693 -0.000001079 -0.000001262 22 6 0.000000447 0.000002042 -0.000006882 23 1 0.000003289 -0.000001484 0.000002931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030854 RMS 0.000006244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020065 RMS 0.000002545 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00057 0.00219 0.00344 0.00492 Eigenvalues --- 0.01345 0.01446 0.01498 0.01611 0.02300 Eigenvalues --- 0.02413 0.02530 0.02794 0.03191 0.03553 Eigenvalues --- 0.03633 0.04080 0.04361 0.04643 0.05141 Eigenvalues --- 0.05190 0.05469 0.06634 0.07201 0.07471 Eigenvalues --- 0.07505 0.07954 0.08525 0.09115 0.09548 Eigenvalues --- 0.09563 0.10278 0.10659 0.10989 0.11807 Eigenvalues --- 0.11868 0.12655 0.14570 0.18600 0.18928 Eigenvalues --- 0.23116 0.25501 0.25823 0.25893 0.28664 Eigenvalues --- 0.29232 0.29885 0.30413 0.31511 0.31904 Eigenvalues --- 0.31917 0.32780 0.33996 0.35269 0.35272 Eigenvalues --- 0.35973 0.36064 0.37705 0.38792 0.39195 Eigenvalues --- 0.41555 0.41586 0.43840 Eigenvectors required to have negative eigenvalues: R4 R11 D81 D79 D72 1 -0.56336 -0.56103 0.17448 -0.17367 -0.15098 D70 R24 D30 D3 D12 1 0.15062 0.12267 -0.11791 0.11788 -0.11311 RFO step: Lambda0=2.609968353D-10 Lambda=-3.82176298D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060830 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R2 2.61305 0.00000 0.00000 -0.00001 -0.00001 2.61304 R3 2.86223 0.00000 0.00000 0.00000 0.00000 2.86223 R4 4.34855 0.00000 0.00000 -0.00011 -0.00011 4.34844 R5 2.66724 0.00000 0.00000 0.00000 0.00000 2.66723 R6 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R7 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R8 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86223 R11 4.34820 0.00000 0.00000 0.00008 0.00008 4.34828 R12 2.07554 0.00000 0.00000 -0.00001 -0.00001 2.07552 R13 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94356 0.00000 0.00000 0.00000 0.00000 2.94356 R15 2.07551 0.00000 0.00000 0.00001 0.00001 2.07553 R16 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R17 2.08725 0.00000 0.00000 0.00001 0.00001 2.08726 R18 2.06654 0.00000 0.00000 -0.00001 -0.00001 2.06654 R19 2.68449 -0.00002 0.00000 -0.00021 -0.00021 2.68428 R20 2.68430 0.00002 0.00000 0.00018 0.00018 2.68448 R21 2.63209 0.00000 0.00000 0.00008 0.00008 2.63217 R22 2.63218 -0.00001 0.00000 -0.00004 -0.00004 2.63214 R23 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R24 2.61424 0.00000 0.00000 0.00000 0.00000 2.61424 R25 2.04356 0.00000 0.00000 0.00000 0.00000 2.04355 A1 2.07693 0.00000 0.00000 0.00004 0.00004 2.07697 A2 2.02364 0.00000 0.00000 0.00005 0.00005 2.02369 A3 1.73637 0.00000 0.00000 -0.00015 -0.00015 1.73622 A4 2.10620 0.00000 0.00000 -0.00014 -0.00014 2.10606 A5 1.69840 0.00000 0.00000 0.00010 0.00010 1.69850 A6 1.64376 0.00000 0.00000 0.00017 0.00017 1.64393 A7 2.06896 0.00000 0.00000 -0.00003 -0.00003 2.06893 A8 2.09665 0.00000 0.00000 0.00004 0.00004 2.09669 A9 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 A10 2.06891 0.00000 0.00000 0.00003 0.00003 2.06894 A11 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09023 A12 2.09671 0.00000 0.00000 -0.00004 -0.00004 2.09667 A13 2.07698 0.00000 0.00000 -0.00004 -0.00004 2.07694 A14 2.10595 0.00000 0.00000 0.00014 0.00014 2.10609 A15 1.69859 0.00000 0.00000 -0.00009 -0.00009 1.69849 A16 2.02372 0.00000 0.00000 -0.00005 -0.00005 2.02367 A17 1.73613 0.00000 0.00000 0.00016 0.00016 1.73629 A18 1.64409 0.00000 0.00000 -0.00017 -0.00017 1.64392 A19 1.92269 0.00000 0.00000 0.00005 0.00005 1.92274 A20 1.88604 0.00000 0.00000 -0.00009 -0.00009 1.88595 A21 1.96916 0.00000 0.00000 0.00002 0.00002 1.96918 A22 1.83821 0.00000 0.00000 0.00003 0.00003 1.83825 A23 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A24 1.90564 0.00000 0.00000 -0.00001 -0.00001 1.90563 A25 1.96919 0.00000 0.00000 -0.00002 -0.00002 1.96917 A26 1.92278 0.00000 0.00000 -0.00005 -0.00005 1.92273 A27 1.88590 0.00000 0.00000 0.00008 0.00008 1.88598 A28 1.93666 0.00000 0.00000 0.00002 0.00002 1.93667 A29 1.90562 0.00000 0.00000 0.00001 0.00001 1.90563 A30 1.83827 0.00000 0.00000 -0.00003 -0.00003 1.83824 A31 1.93006 0.00000 0.00000 0.00001 0.00001 1.93007 A32 1.91796 0.00000 0.00000 -0.00003 -0.00003 1.91792 A33 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A34 1.91214 0.00000 0.00000 0.00013 0.00013 1.91227 A35 1.91227 0.00000 0.00000 -0.00011 -0.00011 1.91216 A36 1.87259 0.00000 0.00000 -0.00002 -0.00002 1.87257 A37 1.84716 0.00000 0.00000 0.00002 0.00002 1.84718 A38 1.84722 -0.00001 0.00000 -0.00011 -0.00011 1.84711 A39 1.78468 0.00000 0.00000 0.00016 0.00016 1.78484 A40 1.54614 0.00000 0.00000 -0.00009 -0.00009 1.54606 A41 1.86843 0.00000 0.00000 -0.00003 -0.00003 1.86840 A42 2.03263 0.00000 0.00000 0.00003 0.00003 2.03267 A43 1.90154 0.00000 0.00000 0.00001 0.00001 1.90155 A44 2.22091 0.00000 0.00000 -0.00005 -0.00005 2.22085 A45 1.78498 0.00000 0.00000 -0.00017 -0.00017 1.78481 A46 1.86833 0.00000 0.00000 0.00003 0.00003 1.86836 A47 1.54591 0.00000 0.00000 0.00009 0.00009 1.54600 A48 1.90156 0.00000 0.00000 -0.00003 -0.00003 1.90152 A49 2.03267 0.00000 0.00000 -0.00002 -0.00002 2.03266 A50 2.22089 0.00000 0.00000 0.00007 0.00007 2.22096 D1 -2.98717 0.00000 0.00000 -0.00007 -0.00007 -2.98724 D2 -0.09521 0.00000 0.00000 0.00005 0.00005 -0.09516 D3 0.58086 0.00000 0.00000 0.00006 0.00006 0.58092 D4 -2.81036 0.00000 0.00000 0.00018 0.00018 -2.81018 D5 -1.15221 0.00000 0.00000 -0.00017 -0.00017 -1.15238 D6 1.73976 0.00000 0.00000 -0.00005 -0.00005 1.73970 D7 0.83114 0.00000 0.00000 -0.00094 -0.00094 0.83019 D8 -1.16851 0.00000 0.00000 -0.00096 -0.00096 -1.16947 D9 3.00606 0.00000 0.00000 -0.00090 -0.00090 3.00516 D10 -2.72451 0.00000 0.00000 -0.00107 -0.00107 -2.72558 D11 1.55903 0.00000 0.00000 -0.00109 -0.00109 1.55795 D12 -0.54959 0.00000 0.00000 -0.00103 -0.00103 -0.55062 D13 -0.96080 0.00000 0.00000 -0.00087 -0.00087 -0.96168 D14 -2.96045 0.00000 0.00000 -0.00089 -0.00089 -2.96134 D15 1.21412 0.00000 0.00000 -0.00083 -0.00083 1.21329 D16 1.11317 0.00000 0.00000 -0.00056 -0.00056 1.11261 D17 3.11117 0.00000 0.00000 -0.00066 -0.00066 3.11052 D18 -0.92527 0.00000 0.00000 -0.00055 -0.00055 -0.92581 D19 -1.00096 0.00000 0.00000 -0.00059 -0.00059 -1.00155 D20 0.99704 0.00000 0.00000 -0.00069 -0.00069 0.99635 D21 -3.03940 0.00000 0.00000 -0.00058 -0.00058 -3.03997 D22 -3.12461 0.00000 0.00000 -0.00050 -0.00050 -3.12511 D23 -1.12661 0.00000 0.00000 -0.00060 -0.00060 -1.12720 D24 1.12014 0.00000 0.00000 -0.00048 -0.00048 1.11966 D25 -0.00029 0.00000 0.00000 0.00040 0.00040 0.00011 D26 2.89276 0.00000 0.00000 0.00027 0.00027 2.89303 D27 -2.89319 0.00000 0.00000 0.00028 0.00028 -2.89291 D28 -0.00014 0.00000 0.00000 0.00015 0.00015 0.00001 D29 2.98730 0.00000 0.00000 -0.00006 -0.00006 2.98724 D30 -0.58104 0.00000 0.00000 0.00005 0.00005 -0.58098 D31 1.15249 0.00000 0.00000 -0.00018 -0.00018 1.15231 D32 0.09520 0.00000 0.00000 0.00007 0.00007 0.09527 D33 2.81005 0.00000 0.00000 0.00019 0.00019 2.81023 D34 -1.73961 0.00000 0.00000 -0.00004 -0.00004 -1.73966 D35 0.55134 0.00000 0.00000 -0.00102 -0.00102 0.55032 D36 2.72632 0.00000 0.00000 -0.00105 -0.00105 2.72527 D37 -1.55718 0.00000 0.00000 -0.00108 -0.00108 -1.55825 D38 -3.00460 0.00000 0.00000 -0.00091 -0.00091 -3.00551 D39 -0.82962 0.00000 0.00000 -0.00094 -0.00094 -0.83057 D40 1.17006 0.00000 0.00000 -0.00096 -0.00096 1.16910 D41 -1.21274 0.00000 0.00000 -0.00083 -0.00083 -1.21357 D42 0.96223 0.00000 0.00000 -0.00086 -0.00086 0.96137 D43 2.96192 0.00000 0.00000 -0.00089 -0.00089 2.96103 D44 1.00191 0.00000 0.00000 -0.00062 -0.00062 1.00130 D45 3.04033 0.00000 0.00000 -0.00059 -0.00059 3.03974 D46 -0.99598 0.00000 0.00000 -0.00068 -0.00068 -0.99666 D47 -1.11226 0.00000 0.00000 -0.00059 -0.00059 -1.11285 D48 0.92616 0.00000 0.00000 -0.00056 -0.00056 0.92560 D49 -3.11015 0.00000 0.00000 -0.00066 -0.00066 -3.11080 D50 3.12541 0.00000 0.00000 -0.00053 -0.00053 3.12488 D51 -1.11935 0.00000 0.00000 -0.00050 -0.00050 -1.11986 D52 1.12752 0.00000 0.00000 -0.00060 -0.00060 1.12693 D53 -0.00117 0.00000 0.00000 0.00139 0.00139 0.00021 D54 -2.16855 0.00000 0.00000 0.00146 0.00146 -2.16709 D55 2.09606 0.00000 0.00000 0.00149 0.00149 2.09755 D56 2.16608 0.00000 0.00000 0.00146 0.00146 2.16754 D57 -0.00129 0.00000 0.00000 0.00154 0.00154 0.00024 D58 -2.01987 0.00000 0.00000 0.00156 0.00156 -2.01831 D59 -2.09858 0.00000 0.00000 0.00149 0.00149 -2.09709 D60 2.01723 0.00000 0.00000 0.00156 0.00156 2.01879 D61 -0.00135 0.00000 0.00000 0.00159 0.00159 0.00024 D62 1.78292 0.00000 0.00000 -0.00025 -0.00025 1.78268 D63 -2.37638 0.00000 0.00000 -0.00017 -0.00017 -2.37654 D64 -0.30175 0.00000 0.00000 -0.00023 -0.00023 -0.30198 D65 -1.78311 0.00000 0.00000 0.00052 0.00052 -1.78260 D66 2.37612 0.00000 0.00000 0.00057 0.00057 2.37668 D67 0.30156 0.00000 0.00000 0.00048 0.00048 0.30204 D68 2.16103 0.00000 0.00000 -0.00016 -0.00016 2.16087 D69 0.18754 0.00000 0.00000 -0.00011 -0.00011 0.18743 D70 -2.47144 0.00000 0.00000 -0.00016 -0.00016 -2.47159 D71 -2.16052 0.00000 0.00000 -0.00059 -0.00059 -2.16111 D72 2.47184 0.00000 0.00000 -0.00058 -0.00058 2.47127 D73 -0.18706 0.00000 0.00000 -0.00054 -0.00054 -0.18761 D74 -0.00062 0.00000 0.00000 0.00080 0.00080 0.00018 D75 1.91747 0.00000 0.00000 0.00060 0.00060 1.91807 D76 -1.77324 0.00000 0.00000 0.00062 0.00062 -1.77261 D77 -1.91840 0.00000 0.00000 0.00063 0.00063 -1.91777 D78 -0.00031 0.00000 0.00000 0.00043 0.00043 0.00012 D79 2.59217 0.00000 0.00000 0.00045 0.00045 2.59262 D80 1.77240 0.00000 0.00000 0.00063 0.00063 1.77304 D81 -2.59269 0.00000 0.00000 0.00044 0.00044 -2.59225 D82 -0.00021 0.00000 0.00000 0.00046 0.00046 0.00025 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002768 0.001800 NO RMS Displacement 0.000608 0.001200 YES Predicted change in Energy=-1.897826D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.107868 -1.366442 0.357904 2 1 0 0.970376 -2.445369 0.305254 3 6 0 0.785370 -0.705867 1.529087 4 6 0 0.785486 0.705572 1.529235 5 6 0 1.107960 1.366346 0.358147 6 1 0 0.970623 2.445308 0.305776 7 6 0 2.115596 -0.778822 -0.608163 8 1 0 1.944368 -1.171759 -1.619393 9 1 0 3.112905 -1.139834 -0.321385 10 6 0 2.115534 0.778846 -0.608151 11 1 0 1.944031 1.171790 -1.619334 12 1 0 3.112881 1.139938 -0.321611 13 1 0 0.318615 -1.245541 2.349227 14 1 0 0.318821 1.245139 2.349495 15 6 0 -2.578841 -0.000111 0.173751 16 1 0 -3.467414 0.000074 -0.482317 17 1 0 -2.877605 -0.000339 1.225714 18 8 0 -1.780508 -1.144028 -0.094262 19 8 0 -1.780423 1.144027 -0.093620 20 6 0 -0.716678 0.691879 -0.870853 21 1 0 -0.388896 1.346570 -1.666704 22 6 0 -0.716659 -0.691519 -0.871172 23 1 0 -0.388690 -1.345920 -1.667178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088926 0.000000 3 C 1.382764 2.134916 0.000000 4 C 2.401914 3.385372 1.411439 0.000000 5 C 2.732788 3.814564 2.401922 1.382772 0.000000 6 H 3.814576 4.890677 3.385367 2.134903 1.088927 7 C 1.514628 2.218838 2.518464 2.922514 2.559459 8 H 2.155768 2.504997 3.387220 3.844638 3.324488 9 H 2.129074 2.586026 3.004995 3.499600 3.280626 10 C 2.559475 3.541364 2.922583 2.518495 1.514627 11 H 3.324344 4.211400 3.844561 3.387193 2.155759 12 H 3.280816 4.223472 3.499912 3.005174 2.129093 13 H 2.145439 2.458090 1.087078 2.167302 3.377783 14 H 3.377778 4.268875 2.167293 1.087076 2.145436 15 C 3.936063 4.312020 3.694989 3.695135 3.936205 16 H 4.848355 5.127810 4.757129 4.757229 4.848416 17 H 4.301550 4.651062 3.742619 3.742816 4.301771 18 O 2.932003 3.069278 3.067732 3.555431 3.853557 19 O 3.853382 4.539798 3.555078 3.067538 2.931941 20 C 3.012556 3.751227 3.157460 2.831450 2.301011 21 H 3.701320 4.484979 3.975484 3.464690 2.518133 22 C 2.301097 2.702971 2.831526 3.157572 3.012519 23 H 2.518147 2.635591 3.464708 3.975471 3.701120 6 7 8 9 10 6 H 0.000000 7 C 3.541364 0.000000 8 H 4.211606 1.098319 0.000000 9 H 4.223262 1.098725 1.746803 0.000000 10 C 2.218824 1.557667 2.203808 2.181356 0.000000 11 H 2.505078 2.203812 2.343549 2.897334 1.098322 12 H 2.585898 2.181359 2.897171 2.279772 1.098723 13 H 4.268861 3.491865 4.289343 3.866704 4.009133 14 H 2.458056 4.009059 4.922994 4.541872 3.491887 15 C 4.312331 4.822398 5.004752 5.825813 4.822375 16 H 5.128005 5.638485 5.652744 6.680261 5.638407 17 H 4.651488 5.375983 5.719990 6.291119 5.376024 18 O 4.540053 3.946783 4.025109 4.898683 4.375005 19 O 3.069382 4.375051 4.643805 5.404864 3.946718 20 C 2.702953 3.202147 3.333860 4.280513 2.845699 21 H 2.635563 3.451127 3.433415 4.500521 2.777591 22 C 3.751242 2.845780 2.805625 3.894716 3.201948 23 H 4.484829 2.777510 2.340037 3.756966 3.450696 11 12 13 14 15 11 H 0.000000 12 H 1.746800 0.000000 13 H 4.922900 4.542225 0.000000 14 H 4.289323 3.866865 2.490680 0.000000 15 C 5.004485 5.825872 3.831324 3.831574 0.000000 16 H 5.652385 6.680224 4.889092 4.889267 1.104531 17 H 5.719821 6.291293 3.609520 3.609881 1.093565 18 O 4.643388 5.404946 3.222928 4.010891 1.420461 19 O 4.024939 4.898614 4.010424 3.222710 1.420567 20 C 2.805336 3.894604 3.897992 3.427681 2.244482 21 H 2.339944 3.756915 4.831906 4.079339 3.161753 22 C 3.333308 4.280377 3.427784 3.898149 2.244467 23 H 3.432599 4.500115 4.079445 4.831959 3.161801 16 17 18 19 20 16 H 0.000000 17 H 1.806999 0.000000 18 O 2.074899 2.062518 0.000000 19 O 2.075007 2.062528 2.288055 0.000000 20 C 2.862884 3.089395 2.259509 1.392869 0.000000 21 H 3.562737 4.046470 3.257643 2.109968 1.081406 22 C 2.862894 3.089393 1.392885 2.259516 1.383398 23 H 3.562883 4.046494 2.109973 3.257736 2.212314 21 22 23 21 H 0.000000 22 C 2.212263 0.000000 23 H 2.692489 1.081402 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102823 -1.366377 0.287126 2 1 0 0.963884 -2.445315 0.238644 3 6 0 0.813686 -0.705532 1.466837 4 6 0 0.813817 0.705907 1.466661 5 6 0 1.102944 1.366411 0.286746 6 1 0 0.964185 2.445362 0.238046 7 6 0 2.082744 -0.778991 -0.707273 8 1 0 1.882894 -1.172156 -1.713150 9 1 0 3.087784 -1.139952 -0.448822 10 6 0 2.082695 0.778676 -0.707614 11 1 0 1.882577 1.171394 -1.713614 12 1 0 3.087772 1.139819 -0.449566 13 1 0 0.370381 -1.245013 2.300011 14 1 0 0.370615 1.245667 2.299707 15 6 0 -2.587615 -0.000036 0.207326 16 1 0 -3.494443 0.000013 -0.423271 17 1 0 -2.856416 -0.000020 1.267341 18 8 0 -1.797216 -1.144024 -0.082967 19 8 0 -1.797095 1.144031 -0.082848 20 6 0 -0.755831 0.691691 -0.889843 21 1 0 -0.450753 1.346196 -1.694821 22 6 0 -0.755832 -0.691708 -0.889848 23 1 0 -0.450582 -1.346294 -1.694689 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534536 0.9990408 0.9274158 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 649.1451473703 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoTSblyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000203 -0.000005 0.000046 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586530 A.U. after 7 cycles NFock= 7 Conv=0.63D-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 0.000000020 -0.000001031 -0.000001927 2 1 0.000000921 -0.000000149 0.000001403 3 6 0.000000939 0.000000284 0.000000086 4 6 -0.000002957 0.000000093 -0.000003362 5 6 0.000003600 0.000001983 0.000005118 6 1 -0.000001061 -0.000000059 -0.000000950 7 6 0.000000563 0.000001778 -0.000001776 8 1 -0.000001148 0.000000829 -0.000001582 9 1 0.000000048 0.000000582 -0.000001617 10 6 -0.000000892 -0.000003820 -0.000002204 11 1 -0.000000854 -0.000000539 -0.000001195 12 1 0.000000146 -0.000000927 -0.000001028 13 1 0.000001112 0.000000523 -0.000000216 14 1 0.000001685 0.000000390 0.000000399 15 6 0.000002186 0.000036441 -0.000001409 16 1 -0.000002131 0.000004942 0.000003815 17 1 0.000003284 -0.000003304 0.000002038 18 8 0.000022309 -0.000024080 -0.000000052 19 8 -0.000015656 -0.000021726 -0.000001878 20 6 0.000000105 0.000002980 -0.000003995 21 1 0.000003661 0.000001556 0.000003113 22 6 -0.000012014 0.000001074 0.000008720 23 1 -0.000003866 0.000002179 -0.000001500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036441 RMS 0.000007237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022502 RMS 0.000003022 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03885 0.00033 0.00243 0.00336 0.00482 Eigenvalues --- 0.01345 0.01444 0.01499 0.01609 0.02296 Eigenvalues --- 0.02417 0.02531 0.02771 0.03186 0.03554 Eigenvalues --- 0.03635 0.04080 0.04359 0.04643 0.05111 Eigenvalues --- 0.05190 0.05465 0.06430 0.07200 0.07463 Eigenvalues --- 0.07504 0.07954 0.08525 0.09093 0.09544 Eigenvalues --- 0.09559 0.10291 0.10658 0.10990 0.11807 Eigenvalues --- 0.11868 0.12656 0.14570 0.18600 0.18906 Eigenvalues --- 0.23099 0.25493 0.25828 0.25893 0.28663 Eigenvalues --- 0.29226 0.29885 0.30413 0.31511 0.31881 Eigenvalues --- 0.31916 0.32786 0.34001 0.35269 0.35272 Eigenvalues --- 0.35973 0.36064 0.37733 0.38792 0.39203 Eigenvalues --- 0.41556 0.41583 0.43840 Eigenvectors required to have negative eigenvalues: R4 R11 D79 D81 D70 1 -0.56386 -0.56034 -0.17457 0.17392 0.15158 D72 R24 D30 D3 D35 1 -0.15069 0.12236 -0.11807 0.11783 0.11216 RFO step: Lambda0=9.562987902D-11 Lambda=-1.75191823D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012850 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R2 2.61304 0.00000 0.00000 0.00002 0.00002 2.61307 R3 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R4 4.34844 0.00000 0.00000 -0.00033 -0.00033 4.34811 R5 2.66723 0.00000 0.00000 0.00000 0.00000 2.66723 R6 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R7 2.61306 0.00000 0.00000 -0.00001 -0.00001 2.61305 R8 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86223 0.00000 0.00000 0.00000 0.00000 2.86223 R11 4.34828 0.00000 0.00000 0.00031 0.00031 4.34859 R12 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94355 R15 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R16 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R17 2.08726 0.00000 0.00000 0.00000 0.00000 2.08726 R18 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R19 2.68428 0.00002 0.00000 0.00015 0.00015 2.68443 R20 2.68448 -0.00002 0.00000 -0.00013 -0.00013 2.68435 R21 2.63217 -0.00001 0.00000 -0.00003 -0.00003 2.63214 R22 2.63214 0.00000 0.00000 -0.00003 -0.00003 2.63211 R23 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04355 R24 2.61424 0.00000 0.00000 0.00000 0.00000 2.61425 R25 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 A1 2.07697 0.00000 0.00000 -0.00003 -0.00003 2.07695 A2 2.02369 0.00000 0.00000 0.00000 0.00000 2.02369 A3 1.73622 0.00000 0.00000 0.00001 0.00001 1.73623 A4 2.10606 0.00000 0.00000 -0.00003 -0.00003 2.10602 A5 1.69850 0.00000 0.00000 0.00006 0.00006 1.69856 A6 1.64393 0.00000 0.00000 0.00008 0.00008 1.64401 A7 2.06893 0.00000 0.00000 -0.00001 -0.00001 2.06892 A8 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A9 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A10 2.06894 0.00000 0.00000 0.00001 0.00001 2.06895 A11 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 A12 2.09667 0.00000 0.00000 0.00000 0.00000 2.09667 A13 2.07694 0.00000 0.00000 0.00002 0.00002 2.07696 A14 2.10609 0.00000 0.00000 0.00002 0.00002 2.10611 A15 1.69849 0.00000 0.00000 -0.00005 -0.00005 1.69844 A16 2.02367 0.00000 0.00000 0.00001 0.00001 2.02368 A17 1.73629 0.00000 0.00000 -0.00001 -0.00001 1.73628 A18 1.64392 0.00000 0.00000 -0.00008 -0.00008 1.64385 A19 1.92274 0.00000 0.00000 0.00001 0.00001 1.92275 A20 1.88595 0.00000 0.00000 0.00000 0.00000 1.88595 A21 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A22 1.83825 0.00000 0.00000 0.00001 0.00001 1.83826 A23 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93666 A24 1.90563 0.00000 0.00000 0.00000 0.00000 1.90562 A25 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A26 1.92273 0.00000 0.00000 0.00000 0.00000 1.92272 A27 1.88598 0.00000 0.00000 0.00001 0.00001 1.88599 A28 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A29 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A30 1.83824 0.00000 0.00000 -0.00001 -0.00001 1.83823 A31 1.93007 0.00000 0.00000 -0.00002 -0.00002 1.93005 A32 1.91792 0.00000 0.00000 0.00003 0.00003 1.91796 A33 1.91795 0.00000 0.00000 0.00000 0.00000 1.91794 A34 1.91227 0.00000 0.00000 -0.00009 -0.00009 1.91218 A35 1.91216 0.00000 0.00000 0.00006 0.00006 1.91222 A36 1.87257 0.00000 0.00000 0.00003 0.00003 1.87260 A37 1.84718 -0.00001 0.00000 0.00000 0.00000 1.84717 A38 1.84711 0.00000 0.00000 0.00009 0.00009 1.84720 A39 1.78484 0.00000 0.00000 0.00006 0.00006 1.78489 A40 1.54606 0.00000 0.00000 -0.00013 -0.00013 1.54593 A41 1.86840 0.00000 0.00000 -0.00007 -0.00007 1.86833 A42 2.03267 0.00000 0.00000 0.00000 0.00000 2.03266 A43 1.90155 0.00000 0.00000 0.00000 0.00000 1.90155 A44 2.22085 0.00000 0.00000 0.00009 0.00009 2.22095 A45 1.78481 0.00000 0.00000 -0.00002 -0.00002 1.78480 A46 1.86836 0.00000 0.00000 0.00007 0.00007 1.86843 A47 1.54600 0.00000 0.00000 0.00013 0.00013 1.54612 A48 1.90152 0.00000 0.00000 0.00003 0.00003 1.90156 A49 2.03266 0.00000 0.00000 -0.00002 -0.00002 2.03263 A50 2.22096 0.00000 0.00000 -0.00011 -0.00011 2.22084 D1 -2.98724 0.00000 0.00000 -0.00004 -0.00004 -2.98728 D2 -0.09516 0.00000 0.00000 -0.00010 -0.00010 -0.09526 D3 0.58092 0.00000 0.00000 0.00013 0.00013 0.58105 D4 -2.81018 0.00000 0.00000 0.00007 0.00007 -2.81012 D5 -1.15238 0.00000 0.00000 0.00000 0.00000 -1.15238 D6 1.73970 0.00000 0.00000 -0.00006 -0.00006 1.73964 D7 0.83019 0.00000 0.00000 0.00003 0.00003 0.83023 D8 -1.16947 0.00000 0.00000 0.00002 0.00002 -1.16945 D9 3.00516 0.00000 0.00000 0.00003 0.00003 3.00518 D10 -2.72558 0.00000 0.00000 -0.00013 -0.00013 -2.72571 D11 1.55795 0.00000 0.00000 -0.00015 -0.00015 1.55780 D12 -0.55062 0.00000 0.00000 -0.00014 -0.00014 -0.55075 D13 -0.96168 0.00000 0.00000 -0.00001 -0.00001 -0.96169 D14 -2.96134 0.00000 0.00000 -0.00003 -0.00003 -2.96137 D15 1.21329 0.00000 0.00000 -0.00002 -0.00002 1.21327 D16 1.11261 0.00000 0.00000 -0.00001 -0.00001 1.11259 D17 3.11052 0.00000 0.00000 0.00004 0.00004 3.11056 D18 -0.92581 0.00000 0.00000 -0.00002 -0.00002 -0.92583 D19 -1.00155 0.00000 0.00000 0.00000 0.00000 -1.00156 D20 0.99635 0.00000 0.00000 0.00005 0.00005 0.99640 D21 -3.03997 0.00000 0.00000 -0.00001 -0.00001 -3.03998 D22 -3.12511 0.00000 0.00000 0.00000 0.00000 -3.12511 D23 -1.12720 0.00000 0.00000 0.00006 0.00006 -1.12715 D24 1.11966 0.00000 0.00000 0.00000 0.00000 1.11965 D25 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D26 2.89303 0.00000 0.00000 -0.00002 -0.00002 2.89301 D27 -2.89291 0.00000 0.00000 -0.00005 -0.00005 -2.89296 D28 0.00001 0.00000 0.00000 0.00004 0.00004 0.00004 D29 2.98724 0.00000 0.00000 -0.00004 -0.00004 2.98719 D30 -0.58098 0.00000 0.00000 0.00011 0.00011 -0.58088 D31 1.15231 0.00000 0.00000 -0.00001 -0.00001 1.15230 D32 0.09527 0.00000 0.00000 -0.00014 -0.00014 0.09513 D33 2.81023 0.00000 0.00000 0.00002 0.00002 2.81025 D34 -1.73966 0.00000 0.00000 -0.00010 -0.00010 -1.73976 D35 0.55032 0.00000 0.00000 -0.00012 -0.00012 0.55020 D36 2.72527 0.00000 0.00000 -0.00011 -0.00011 2.72515 D37 -1.55825 0.00000 0.00000 -0.00012 -0.00012 -1.55837 D38 -3.00551 0.00000 0.00000 0.00003 0.00003 -3.00548 D39 -0.83057 0.00000 0.00000 0.00004 0.00004 -0.83053 D40 1.16910 0.00000 0.00000 0.00003 0.00003 1.16913 D41 -1.21357 0.00000 0.00000 -0.00002 -0.00002 -1.21359 D42 0.96137 0.00000 0.00000 -0.00001 -0.00001 0.96136 D43 2.96103 0.00000 0.00000 -0.00002 -0.00002 2.96102 D44 1.00130 0.00000 0.00000 0.00005 0.00005 1.00134 D45 3.03974 0.00000 0.00000 0.00002 0.00002 3.03976 D46 -0.99666 0.00000 0.00000 0.00005 0.00005 -0.99661 D47 -1.11285 0.00000 0.00000 0.00004 0.00004 -1.11281 D48 0.92560 0.00000 0.00000 0.00001 0.00001 0.92561 D49 -3.11080 0.00000 0.00000 0.00005 0.00005 -3.11076 D50 3.12488 0.00000 0.00000 0.00005 0.00005 3.12493 D51 -1.11986 0.00000 0.00000 0.00002 0.00002 -1.11984 D52 1.12693 0.00000 0.00000 0.00005 0.00005 1.12698 D53 0.00021 0.00000 0.00000 0.00013 0.00013 0.00034 D54 -2.16709 0.00000 0.00000 0.00013 0.00013 -2.16696 D55 2.09755 0.00000 0.00000 0.00014 0.00014 2.09768 D56 2.16754 0.00000 0.00000 0.00013 0.00013 2.16768 D57 0.00024 0.00000 0.00000 0.00013 0.00013 0.00037 D58 -2.01831 0.00000 0.00000 0.00014 0.00014 -2.01817 D59 -2.09709 0.00000 0.00000 0.00014 0.00014 -2.09695 D60 2.01879 0.00000 0.00000 0.00014 0.00014 2.01893 D61 0.00024 0.00000 0.00000 0.00015 0.00015 0.00040 D62 1.78268 0.00000 0.00000 0.00040 0.00040 1.78308 D63 -2.37654 0.00000 0.00000 0.00034 0.00034 -2.37620 D64 -0.30198 0.00000 0.00000 0.00037 0.00037 -0.30160 D65 -1.78260 -0.00001 0.00000 -0.00045 -0.00045 -1.78304 D66 2.37668 0.00000 0.00000 -0.00046 -0.00046 2.37622 D67 0.30204 0.00000 0.00000 -0.00040 -0.00040 0.30165 D68 2.16087 0.00000 0.00000 -0.00012 -0.00012 2.16075 D69 0.18743 0.00000 0.00000 -0.00021 -0.00021 0.18722 D70 -2.47159 0.00000 0.00000 0.00001 0.00001 -2.47158 D71 -2.16111 0.00000 0.00000 0.00032 0.00033 -2.16079 D72 2.47127 0.00000 0.00000 0.00044 0.00044 2.47171 D73 -0.18761 0.00000 0.00000 0.00027 0.00027 -0.18734 D74 0.00018 0.00000 0.00000 -0.00006 -0.00006 0.00012 D75 1.91807 0.00000 0.00000 -0.00003 -0.00003 1.91805 D76 -1.77261 0.00000 0.00000 -0.00023 -0.00023 -1.77285 D77 -1.91777 0.00000 0.00000 -0.00008 -0.00008 -1.91786 D78 0.00012 0.00000 0.00000 -0.00005 -0.00005 0.00007 D79 2.59262 0.00000 0.00000 -0.00026 -0.00026 2.59236 D80 1.77304 0.00000 0.00000 -0.00025 -0.00025 1.77279 D81 -2.59225 0.00000 0.00000 -0.00022 -0.00022 -2.59247 D82 0.00025 0.00000 0.00000 -0.00042 -0.00042 -0.00018 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000821 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-8.711662D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,7) 1.5146 -DE/DX = 0.0 ! ! R4 R(1,22) 2.3011 -DE/DX = 0.0 ! ! R5 R(3,4) 1.4114 -DE/DX = 0.0 ! ! R6 R(3,13) 1.0871 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3828 -DE/DX = 0.0 ! ! R8 R(4,14) 1.0871 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0889 -DE/DX = 0.0 ! ! R10 R(5,10) 1.5146 -DE/DX = 0.0 ! ! R11 R(5,20) 2.301 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0983 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0987 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5577 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0983 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0987 -DE/DX = 0.0 ! ! R17 R(15,16) 1.1045 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0936 -DE/DX = 0.0 ! ! R19 R(15,18) 1.4205 -DE/DX = 0.0 ! ! R20 R(15,19) 1.4206 -DE/DX = 0.0 ! ! R21 R(18,22) 1.3929 -DE/DX = 0.0 ! ! R22 R(19,20) 1.3929 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0814 -DE/DX = 0.0 ! ! R24 R(20,22) 1.3834 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0814 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.0019 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.9489 -DE/DX = 0.0 ! ! A3 A(2,1,22) 99.4782 -DE/DX = 0.0 ! ! A4 A(3,1,7) 120.6681 -DE/DX = 0.0 ! ! A5 A(3,1,22) 97.3168 -DE/DX = 0.0 ! ! A6 A(7,1,22) 94.1902 -DE/DX = 0.0 ! ! A7 A(1,3,4) 118.5412 -DE/DX = 0.0 ! ! A8 A(1,3,13) 120.1313 -DE/DX = 0.0 ! ! A9 A(4,3,13) 119.7622 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.5413 -DE/DX = 0.0 ! ! A11 A(3,4,14) 119.7615 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.1305 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.9999 -DE/DX = 0.0 ! ! A14 A(4,5,10) 120.6701 -DE/DX = 0.0 ! ! A15 A(4,5,20) 97.3165 -DE/DX = 0.0 ! ! A16 A(6,5,10) 115.9477 -DE/DX = 0.0 ! ! A17 A(6,5,20) 99.4819 -DE/DX = 0.0 ! ! A18 A(10,5,20) 94.1898 -DE/DX = 0.0 ! ! A19 A(1,7,8) 110.165 -DE/DX = 0.0 ! ! A20 A(1,7,9) 108.0571 -DE/DX = 0.0 ! ! A21 A(1,7,10) 112.8259 -DE/DX = 0.0 ! ! A22 A(8,7,9) 105.3237 -DE/DX = 0.0 ! ! A23 A(8,7,10) 110.9629 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.1843 -DE/DX = 0.0 ! ! A25 A(5,10,7) 112.8249 -DE/DX = 0.0 ! ! A26 A(5,10,11) 110.1643 -DE/DX = 0.0 ! ! A27 A(5,10,12) 108.0588 -DE/DX = 0.0 ! ! A28 A(7,10,11) 110.9631 -DE/DX = 0.0 ! ! A29 A(7,10,12) 109.1846 -DE/DX = 0.0 ! ! A30 A(11,10,12) 105.3233 -DE/DX = 0.0 ! ! A31 A(16,15,17) 110.585 -DE/DX = 0.0 ! ! A32 A(16,15,18) 109.889 -DE/DX = 0.0 ! ! A33 A(16,15,19) 109.8903 -DE/DX = 0.0 ! ! A34 A(17,15,18) 109.5653 -DE/DX = 0.0 ! ! A35 A(17,15,19) 109.5587 -DE/DX = 0.0 ! ! A36 A(18,15,19) 107.2904 -DE/DX = 0.0 ! ! A37 A(15,18,22) 105.8355 -DE/DX = 0.0 ! ! A38 A(15,19,20) 105.8316 -DE/DX = 0.0 ! ! A39 A(5,20,19) 102.2635 -DE/DX = 0.0 ! ! A40 A(5,20,21) 88.5826 -DE/DX = 0.0 ! ! A41 A(5,20,22) 107.0514 -DE/DX = 0.0 ! ! A42 A(19,20,21) 116.4631 -DE/DX = 0.0 ! ! A43 A(19,20,22) 108.9508 -DE/DX = 0.0 ! ! A44 A(21,20,22) 127.2456 -DE/DX = 0.0 ! ! A45 A(1,22,18) 102.2622 -DE/DX = 0.0 ! ! A46 A(1,22,20) 107.0492 -DE/DX = 0.0 ! ! A47 A(1,22,23) 88.5791 -DE/DX = 0.0 ! ! A48 A(18,22,20) 108.9493 -DE/DX = 0.0 ! ! A49 A(18,22,23) 116.4626 -DE/DX = 0.0 ! ! A50 A(20,22,23) 127.2515 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -171.1561 -DE/DX = 0.0 ! ! D2 D(2,1,3,13) -5.4523 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) 33.2844 -DE/DX = 0.0 ! ! D4 D(7,1,3,13) -161.0117 -DE/DX = 0.0 ! ! D5 D(22,1,3,4) -66.0263 -DE/DX = 0.0 ! ! D6 D(22,1,3,13) 99.6776 -DE/DX = 0.0 ! ! D7 D(2,1,7,8) 47.5667 -DE/DX = 0.0 ! ! D8 D(2,1,7,9) -67.0055 -DE/DX = 0.0 ! ! D9 D(2,1,7,10) 172.1827 -DE/DX = 0.0 ! ! D10 D(3,1,7,8) -156.164 -DE/DX = 0.0 ! ! D11 D(3,1,7,9) 89.2638 -DE/DX = 0.0 ! ! D12 D(3,1,7,10) -31.5479 -DE/DX = 0.0 ! ! D13 D(22,1,7,8) -55.1 -DE/DX = 0.0 ! ! D14 D(22,1,7,9) -169.6722 -DE/DX = 0.0 ! ! D15 D(22,1,7,10) 69.5161 -DE/DX = 0.0 ! ! D16 D(2,1,22,18) 63.7478 -DE/DX = 0.0 ! ! D17 D(2,1,22,20) 178.2194 -DE/DX = 0.0 ! ! D18 D(2,1,22,23) -53.0451 -DE/DX = 0.0 ! ! D19 D(3,1,22,18) -57.3848 -DE/DX = 0.0 ! ! D20 D(3,1,22,20) 57.0868 -DE/DX = 0.0 ! ! D21 D(3,1,22,23) -174.1777 -DE/DX = 0.0 ! ! D22 D(7,1,22,18) -179.0555 -DE/DX = 0.0 ! ! D23 D(7,1,22,20) -64.584 -DE/DX = 0.0 ! ! D24 D(7,1,22,23) 64.1516 -DE/DX = 0.0 ! ! D25 D(1,3,4,5) 0.0065 -DE/DX = 0.0 ! ! D26 D(1,3,4,14) 165.7582 -DE/DX = 0.0 ! ! D27 D(13,3,4,5) -165.7514 -DE/DX = 0.0 ! ! D28 D(13,3,4,14) 0.0003 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 171.156 -DE/DX = 0.0 ! ! D30 D(3,4,5,10) -33.288 -DE/DX = 0.0 ! ! D31 D(3,4,5,20) 66.0225 -DE/DX = 0.0 ! ! D32 D(14,4,5,6) 5.4583 -DE/DX = 0.0 ! ! D33 D(14,4,5,10) 161.0144 -DE/DX = 0.0 ! ! D34 D(14,4,5,20) -99.6751 -DE/DX = 0.0 ! ! D35 D(4,5,10,7) 31.5312 -DE/DX = 0.0 ! ! D36 D(4,5,10,11) 156.1462 -DE/DX = 0.0 ! ! D37 D(4,5,10,12) -89.2814 -DE/DX = 0.0 ! ! D38 D(6,5,10,7) -172.203 -DE/DX = 0.0 ! ! D39 D(6,5,10,11) -47.5879 -DE/DX = 0.0 ! ! D40 D(6,5,10,12) 66.9844 -DE/DX = 0.0 ! ! D41 D(20,5,10,7) -69.5326 -DE/DX = 0.0 ! ! D42 D(20,5,10,11) 55.0825 -DE/DX = 0.0 ! ! D43 D(20,5,10,12) 169.6548 -DE/DX = 0.0 ! ! D44 D(4,5,20,19) 57.37 -DE/DX = 0.0 ! ! D45 D(4,5,20,21) 174.1644 -DE/DX = 0.0 ! ! D46 D(4,5,20,22) -57.1046 -DE/DX = 0.0 ! ! D47 D(6,5,20,19) -63.7614 -DE/DX = 0.0 ! ! D48 D(6,5,20,21) 53.033 -DE/DX = 0.0 ! ! D49 D(6,5,20,22) -178.236 -DE/DX = 0.0 ! ! D50 D(10,5,20,19) 179.0427 -DE/DX = 0.0 ! ! D51 D(10,5,20,21) -64.163 -DE/DX = 0.0 ! ! D52 D(10,5,20,22) 64.5681 -DE/DX = 0.0 ! ! D53 D(1,7,10,5) 0.0123 -DE/DX = 0.0 ! ! D54 D(1,7,10,11) -124.165 -DE/DX = 0.0 ! ! D55 D(1,7,10,12) 120.1806 -DE/DX = 0.0 ! ! D56 D(8,7,10,5) 124.1912 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) 0.0138 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) -115.6405 -DE/DX = 0.0 ! ! D59 D(9,7,10,5) -120.1544 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) 115.6683 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) 0.0139 -DE/DX = 0.0 ! ! D62 D(16,15,18,22) 102.1399 -DE/DX = 0.0 ! ! D63 D(17,15,18,22) -136.1659 -DE/DX = 0.0 ! ! D64 D(19,15,18,22) -17.3019 -DE/DX = 0.0 ! ! D65 D(16,15,19,20) -102.1352 -DE/DX = 0.0 ! ! D66 D(17,15,19,20) 136.1739 -DE/DX = 0.0 ! ! D67 D(18,15,19,20) 17.3057 -DE/DX = 0.0 ! ! D68 D(15,18,22,1) 123.8088 -DE/DX = 0.0 ! ! D69 D(15,18,22,20) 10.7389 -DE/DX = 0.0 ! ! D70 D(15,18,22,23) -141.6118 -DE/DX = 0.0 ! ! D71 D(15,19,20,5) -123.8225 -DE/DX = 0.0 ! ! D72 D(15,19,20,21) 141.5932 -DE/DX = 0.0 ! ! D73 D(15,19,20,22) -10.749 -DE/DX = 0.0 ! ! D74 D(5,20,22,1) 0.0102 -DE/DX = 0.0 ! ! D75 D(5,20,22,18) 109.8974 -DE/DX = 0.0 ! ! D76 D(5,20,22,23) -101.5632 -DE/DX = 0.0 ! ! D77 D(19,20,22,1) -109.8802 -DE/DX = 0.0 ! ! D78 D(19,20,22,18) 0.007 -DE/DX = 0.0 ! ! D79 D(19,20,22,23) 148.5463 -DE/DX = 0.0 ! ! D80 D(21,20,22,1) 101.5876 -DE/DX = 0.0 ! ! D81 D(21,20,22,18) -148.5252 -DE/DX = 0.0 ! ! D82 D(21,20,22,23) 0.0141 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.107868 -1.366442 0.357904 2 1 0 0.970376 -2.445369 0.305254 3 6 0 0.785370 -0.705867 1.529087 4 6 0 0.785486 0.705572 1.529235 5 6 0 1.107960 1.366346 0.358147 6 1 0 0.970623 2.445308 0.305776 7 6 0 2.115596 -0.778822 -0.608163 8 1 0 1.944368 -1.171759 -1.619393 9 1 0 3.112905 -1.139834 -0.321385 10 6 0 2.115534 0.778846 -0.608151 11 1 0 1.944031 1.171790 -1.619334 12 1 0 3.112881 1.139938 -0.321611 13 1 0 0.318615 -1.245541 2.349227 14 1 0 0.318821 1.245139 2.349495 15 6 0 -2.578841 -0.000111 0.173751 16 1 0 -3.467414 0.000074 -0.482317 17 1 0 -2.877605 -0.000339 1.225714 18 8 0 -1.780508 -1.144028 -0.094262 19 8 0 -1.780423 1.144027 -0.093620 20 6 0 -0.716678 0.691879 -0.870853 21 1 0 -0.388896 1.346570 -1.666704 22 6 0 -0.716659 -0.691519 -0.871172 23 1 0 -0.388690 -1.345920 -1.667178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088926 0.000000 3 C 1.382764 2.134916 0.000000 4 C 2.401914 3.385372 1.411439 0.000000 5 C 2.732788 3.814564 2.401922 1.382772 0.000000 6 H 3.814576 4.890677 3.385367 2.134903 1.088927 7 C 1.514628 2.218838 2.518464 2.922514 2.559459 8 H 2.155768 2.504997 3.387220 3.844638 3.324488 9 H 2.129074 2.586026 3.004995 3.499600 3.280626 10 C 2.559475 3.541364 2.922583 2.518495 1.514627 11 H 3.324344 4.211400 3.844561 3.387193 2.155759 12 H 3.280816 4.223472 3.499912 3.005174 2.129093 13 H 2.145439 2.458090 1.087078 2.167302 3.377783 14 H 3.377778 4.268875 2.167293 1.087076 2.145436 15 C 3.936063 4.312020 3.694989 3.695135 3.936205 16 H 4.848355 5.127810 4.757129 4.757229 4.848416 17 H 4.301550 4.651062 3.742619 3.742816 4.301771 18 O 2.932003 3.069278 3.067732 3.555431 3.853557 19 O 3.853382 4.539798 3.555078 3.067538 2.931941 20 C 3.012556 3.751227 3.157460 2.831450 2.301011 21 H 3.701320 4.484979 3.975484 3.464690 2.518133 22 C 2.301097 2.702971 2.831526 3.157572 3.012519 23 H 2.518147 2.635591 3.464708 3.975471 3.701120 6 7 8 9 10 6 H 0.000000 7 C 3.541364 0.000000 8 H 4.211606 1.098319 0.000000 9 H 4.223262 1.098725 1.746803 0.000000 10 C 2.218824 1.557667 2.203808 2.181356 0.000000 11 H 2.505078 2.203812 2.343549 2.897334 1.098322 12 H 2.585898 2.181359 2.897171 2.279772 1.098723 13 H 4.268861 3.491865 4.289343 3.866704 4.009133 14 H 2.458056 4.009059 4.922994 4.541872 3.491887 15 C 4.312331 4.822398 5.004752 5.825813 4.822375 16 H 5.128005 5.638485 5.652744 6.680261 5.638407 17 H 4.651488 5.375983 5.719990 6.291119 5.376024 18 O 4.540053 3.946783 4.025109 4.898683 4.375005 19 O 3.069382 4.375051 4.643805 5.404864 3.946718 20 C 2.702953 3.202147 3.333860 4.280513 2.845699 21 H 2.635563 3.451127 3.433415 4.500521 2.777591 22 C 3.751242 2.845780 2.805625 3.894716 3.201948 23 H 4.484829 2.777510 2.340037 3.756966 3.450696 11 12 13 14 15 11 H 0.000000 12 H 1.746800 0.000000 13 H 4.922900 4.542225 0.000000 14 H 4.289323 3.866865 2.490680 0.000000 15 C 5.004485 5.825872 3.831324 3.831574 0.000000 16 H 5.652385 6.680224 4.889092 4.889267 1.104531 17 H 5.719821 6.291293 3.609520 3.609881 1.093565 18 O 4.643388 5.404946 3.222928 4.010891 1.420461 19 O 4.024939 4.898614 4.010424 3.222710 1.420567 20 C 2.805336 3.894604 3.897992 3.427681 2.244482 21 H 2.339944 3.756915 4.831906 4.079339 3.161753 22 C 3.333308 4.280377 3.427784 3.898149 2.244467 23 H 3.432599 4.500115 4.079445 4.831959 3.161801 16 17 18 19 20 16 H 0.000000 17 H 1.806999 0.000000 18 O 2.074899 2.062518 0.000000 19 O 2.075007 2.062528 2.288055 0.000000 20 C 2.862884 3.089395 2.259509 1.392869 0.000000 21 H 3.562737 4.046470 3.257643 2.109968 1.081406 22 C 2.862894 3.089393 1.392885 2.259516 1.383398 23 H 3.562883 4.046494 2.109973 3.257736 2.212314 21 22 23 21 H 0.000000 22 C 2.212263 0.000000 23 H 2.692489 1.081402 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102823 -1.366377 0.287126 2 1 0 0.963884 -2.445315 0.238644 3 6 0 0.813686 -0.705532 1.466837 4 6 0 0.813817 0.705907 1.466661 5 6 0 1.102944 1.366411 0.286746 6 1 0 0.964185 2.445362 0.238046 7 6 0 2.082744 -0.778991 -0.707273 8 1 0 1.882894 -1.172156 -1.713150 9 1 0 3.087784 -1.139952 -0.448822 10 6 0 2.082695 0.778676 -0.707614 11 1 0 1.882577 1.171394 -1.713614 12 1 0 3.087772 1.139819 -0.449566 13 1 0 0.370381 -1.245013 2.300011 14 1 0 0.370615 1.245667 2.299707 15 6 0 -2.587615 -0.000036 0.207326 16 1 0 -3.494443 0.000013 -0.423271 17 1 0 -2.856416 -0.000020 1.267341 18 8 0 -1.797216 -1.144024 -0.082967 19 8 0 -1.797095 1.144031 -0.082848 20 6 0 -0.755831 0.691691 -0.889843 21 1 0 -0.450753 1.346196 -1.694821 22 6 0 -0.755832 -0.691708 -0.889848 23 1 0 -0.450582 -1.346294 -1.694689 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534536 0.9990408 0.9274158 ********************************************************************** 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 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76109 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60784 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52880 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43989 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37952 -0.36269 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32848 -0.32252 -0.31725 -0.27465 -0.19649 Alpha occ. eigenvalues -- -0.19053 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11966 0.13057 0.13383 0.14568 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17164 0.17520 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21252 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32866 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53411 0.54683 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65171 Alpha virt. eigenvalues -- 0.68028 0.69176 0.72548 0.73815 0.74706 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81300 0.82475 0.83567 Alpha virt. eigenvalues -- 0.84783 0.84911 0.85914 0.86661 0.88233 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89726 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95057 0.96227 0.97338 0.98559 1.01133 Alpha virt. eigenvalues -- 1.05343 1.07616 1.12038 1.12969 1.14031 Alpha virt. eigenvalues -- 1.14813 1.19960 1.20299 1.25153 1.28996 Alpha virt. eigenvalues -- 1.31429 1.32934 1.39990 1.41502 1.44138 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53313 1.56394 1.58413 Alpha virt. eigenvalues -- 1.62898 1.64406 1.67978 1.73246 1.74684 Alpha virt. eigenvalues -- 1.75979 1.79220 1.85799 1.87086 1.89385 Alpha virt. eigenvalues -- 1.89862 1.94416 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01320 2.01547 2.02323 2.05931 2.07783 Alpha virt. eigenvalues -- 2.09878 2.11355 2.18116 2.18365 2.23787 Alpha virt. eigenvalues -- 2.26190 2.27830 2.27964 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37241 2.41459 2.44861 2.45989 2.46405 Alpha virt. eigenvalues -- 2.48232 2.51089 2.55036 2.59076 2.63365 Alpha virt. eigenvalues -- 2.64876 2.67413 2.69191 2.70153 2.75479 Alpha virt. eigenvalues -- 2.76753 2.80346 2.88870 2.89679 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01181 4.12435 4.12773 Alpha virt. eigenvalues -- 4.22310 4.28838 4.36077 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00002 -0.00001 0.00003 -0.00009 0.00025 2 2S -0.00013 -0.00004 0.00008 -0.00040 0.00093 3 2PX -0.00004 -0.00003 -0.00004 0.00006 -0.00005 4 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 5 2PZ 0.00003 0.00002 0.00002 -0.00002 0.00005 6 3S 0.00103 0.00011 -0.00054 0.00145 -0.00417 7 3PX 0.00010 0.00011 0.00018 -0.00078 0.00116 8 3PY 0.00042 0.00002 -0.00038 0.00028 -0.00133 9 3PZ -0.00026 -0.00019 -0.00029 -0.00005 -0.00027 10 4XX 0.00003 0.00000 0.00004 -0.00002 0.00012 11 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 12 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 13 4XY 0.00001 0.00001 0.00002 -0.00008 0.00014 14 4XZ -0.00001 0.00000 0.00002 0.00009 -0.00009 15 4YZ -0.00002 -0.00002 -0.00002 0.00000 0.00001 16 2 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 17 2S 0.00007 0.00001 -0.00012 -0.00011 0.00006 18 3 C 1S 0.00003 0.00000 -0.00001 -0.00016 0.00014 19 2S 0.00008 -0.00002 -0.00003 -0.00021 0.00032 20 2PX -0.00007 -0.00002 0.00004 0.00009 -0.00005 21 2PY -0.00001 0.00000 -0.00001 -0.00005 -0.00003 22 2PZ -0.00002 -0.00001 -0.00004 0.00014 -0.00014 23 3S -0.00091 0.00034 0.00056 0.00021 -0.00042 24 3PX 0.00010 -0.00002 -0.00004 -0.00015 0.00041 25 3PY -0.00027 0.00010 -0.00012 0.00018 -0.00110 26 3PZ 0.00033 -0.00006 -0.00013 -0.00010 -0.00054 27 4XX 0.00009 0.00001 -0.00003 -0.00015 0.00015 28 4YY 0.00005 0.00001 -0.00001 -0.00013 0.00013 29 4ZZ 0.00004 0.00000 0.00000 -0.00014 0.00013 30 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 31 4XZ 0.00002 0.00001 -0.00002 0.00003 -0.00002 32 4YZ 0.00001 0.00000 0.00000 0.00004 0.00001 33 4 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 34 2S -0.00006 0.00005 -0.00003 -0.00021 -0.00033 35 2PX 0.00003 -0.00006 0.00004 0.00009 0.00005 36 2PY -0.00001 0.00001 0.00001 0.00005 -0.00002 37 2PZ 0.00001 -0.00003 -0.00004 0.00014 0.00014 38 3S 0.00082 -0.00051 0.00056 0.00021 0.00042 39 3PX -0.00007 0.00007 -0.00004 -0.00015 -0.00041 40 3PY -0.00024 0.00015 0.00012 -0.00017 -0.00110 41 3PZ -0.00025 0.00022 -0.00013 -0.00011 0.00054 42 4XX -0.00005 0.00007 -0.00003 -0.00015 -0.00015 43 4YY -0.00002 0.00005 -0.00001 -0.00013 -0.00013 44 4ZZ -0.00002 0.00003 0.00000 -0.00014 -0.00013 45 4XY 0.00002 0.00000 -0.00001 0.00004 0.00008 46 4XZ 0.00000 0.00002 -0.00002 0.00003 0.00002 47 4YZ 0.00001 -0.00001 0.00000 -0.00004 0.00000 48 5 C 1S 0.00001 -0.00002 0.00003 -0.00009 -0.00025 49 2S 0.00005 -0.00013 0.00008 -0.00039 -0.00094 50 2PX 0.00001 -0.00005 -0.00004 0.00006 0.00005 51 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 52 2PZ 0.00000 0.00003 0.00002 -0.00002 -0.00005 53 3S -0.00054 0.00089 -0.00054 0.00141 0.00418 54 3PX 0.00003 0.00014 0.00018 -0.00077 -0.00117 55 3PY 0.00024 -0.00035 0.00038 -0.00027 -0.00134 56 3PZ 0.00001 -0.00032 -0.00029 -0.00005 0.00027 57 4XX -0.00002 0.00003 0.00004 -0.00002 -0.00012 58 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 59 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 60 4XY 0.00000 -0.00001 -0.00002 0.00008 0.00014 61 4XZ 0.00001 -0.00001 0.00002 0.00008 0.00009 62 4YZ 0.00000 0.00002 0.00002 0.00000 0.00001 63 6 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 64 2S -0.00004 0.00006 -0.00012 -0.00010 -0.00006 65 7 C 1S 0.00002 0.00000 -0.00002 -0.00007 0.00005 66 2S 0.00013 0.00002 -0.00005 -0.00009 0.00007 67 2PX -0.00001 0.00001 0.00004 0.00013 -0.00014 68 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 69 2PZ -0.00002 -0.00001 0.00000 0.00005 0.00002 70 3S -0.00096 -0.00007 0.00003 0.00020 0.00052 71 3PX 0.00047 -0.00001 -0.00022 -0.00031 0.00031 72 3PY -0.00011 0.00013 0.00017 -0.00004 0.00019 73 3PZ -0.00017 -0.00005 0.00006 -0.00029 0.00051 74 4XX 0.00001 -0.00001 -0.00002 -0.00005 0.00005 75 4YY 0.00002 0.00001 -0.00003 -0.00005 0.00004 76 4ZZ 0.00002 0.00000 -0.00002 -0.00003 0.00003 77 4XY 0.00000 -0.00001 0.00000 0.00003 0.00001 78 4XZ 0.00003 0.00001 -0.00002 0.00002 -0.00001 79 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 80 8 H 1S 0.00007 0.00000 -0.00002 -0.00003 0.00004 81 2S -0.00003 0.00000 0.00007 -0.00037 0.00027 82 9 H 1S 0.00001 0.00001 0.00002 0.00000 -0.00004 83 2S -0.00010 0.00003 0.00011 0.00032 -0.00036 84 10 C 1S -0.00001 0.00002 -0.00002 -0.00007 -0.00005 85 2S -0.00007 0.00011 -0.00005 -0.00009 -0.00007 86 2PX 0.00002 0.00000 0.00004 0.00013 0.00014 87 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 88 2PZ 0.00001 -0.00002 0.00000 0.00005 -0.00002 89 3S 0.00053 -0.00080 0.00003 0.00021 -0.00052 90 3PX -0.00030 0.00037 -0.00022 -0.00031 -0.00031 91 3PY -0.00017 0.00001 -0.00017 0.00004 0.00019 92 3PZ 0.00006 -0.00016 0.00006 -0.00028 -0.00052 93 4XX -0.00001 0.00001 -0.00002 -0.00005 -0.00006 94 4YY -0.00001 0.00003 -0.00003 -0.00005 -0.00005 95 4ZZ -0.00001 0.00002 -0.00002 -0.00003 -0.00003 96 4XY 0.00001 0.00001 0.00000 -0.00003 0.00001 97 4XZ -0.00001 0.00003 -0.00002 0.00002 0.00001 98 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 99 11 H 1S -0.00004 0.00005 -0.00002 -0.00003 -0.00004 100 2S 0.00002 -0.00002 0.00007 -0.00036 -0.00027 101 12 H 1S 0.00000 0.00001 0.00002 0.00000 0.00004 102 2S 0.00008 -0.00006 0.00011 0.00031 0.00036 103 13 H 1S 0.00004 0.00000 -0.00003 0.00005 0.00002 104 2S -0.00006 0.00000 -0.00005 -0.00014 0.00013 105 14 H 1S -0.00003 0.00003 -0.00003 0.00005 -0.00002 106 2S 0.00004 -0.00004 -0.00005 -0.00014 -0.00013 107 15 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 108 2S 0.00016 0.00033 0.04865 -0.00053 0.00000 109 2PX 0.00012 0.00024 0.00093 0.00014 0.00000 110 2PY -0.00039 0.00019 0.00000 0.00000 -0.00006 111 2PZ -0.00003 -0.00006 -0.00040 -0.00001 0.00000 112 3S -0.00122 -0.00248 -0.01346 0.00269 0.00001 113 3PX -0.00036 -0.00073 -0.00021 0.00125 0.00001 114 3PY 0.00106 -0.00052 0.00000 0.00000 -0.00003 115 3PZ 0.00005 0.00010 0.00041 -0.00116 -0.00001 116 4XX 0.00007 0.00013 -0.00874 0.00018 0.00000 117 4YY 0.00017 0.00034 -0.00875 0.00004 0.00000 118 4ZZ 0.00001 0.00003 -0.00880 -0.00009 0.00000 119 4XY -0.00017 0.00008 0.00000 0.00000 0.00004 120 4XZ -0.00002 -0.00005 -0.00006 -0.00017 0.00000 121 4YZ 0.00005 -0.00003 0.00000 0.00000 -0.00006 122 16 H 1S 0.00006 0.00012 -0.00010 -0.00021 0.00000 123 2S -0.00001 -0.00001 0.00276 -0.00014 0.00000 124 17 H 1S 0.00007 0.00015 -0.00017 -0.00001 0.00000 125 2S 0.00006 0.00012 0.00248 0.00023 0.00000 126 18 O 1S 0.94004 0.31905 -0.00006 -0.00003 0.00013 127 2S 0.02436 0.00835 0.00005 0.00011 0.00031 128 2PX 0.00012 0.00003 0.00010 -0.00010 0.00007 129 2PY 0.00084 0.00026 0.00000 0.00004 0.00003 130 2PZ -0.00030 -0.00010 -0.00005 0.00003 -0.00003 131 3S 0.01254 0.00398 0.00094 -0.00007 -0.00324 132 3PX 0.00031 0.00004 -0.00058 0.00043 -0.00052 133 3PY 0.00033 0.00021 -0.00045 -0.00072 -0.00023 134 3PZ -0.00022 0.00002 0.00039 0.00015 0.00001 135 4XX -0.00779 -0.00264 -0.00014 -0.00015 0.00034 136 4YY -0.00784 -0.00270 -0.00049 -0.00001 0.00036 137 4ZZ -0.00778 -0.00259 0.00005 -0.00005 0.00033 138 4XY 0.00003 0.00000 0.00025 -0.00004 0.00016 139 4XZ 0.00002 0.00002 0.00017 0.00031 -0.00037 140 4YZ 0.00001 0.00001 -0.00004 0.00014 -0.00014 141 19 O 1S -0.31903 0.94004 -0.00006 -0.00003 -0.00013 142 2S -0.00820 0.02441 0.00005 0.00011 -0.00031 143 2PX -0.00005 0.00011 0.00010 -0.00010 -0.00007 144 2PY 0.00030 -0.00082 0.00000 -0.00004 0.00003 145 2PZ 0.00010 -0.00030 -0.00005 0.00003 0.00003 146 3S -0.00448 0.01237 0.00094 -0.00010 0.00324 147 3PX -0.00016 0.00027 -0.00058 0.00043 0.00052 148 3PY 0.00004 -0.00039 0.00045 0.00072 -0.00023 149 3PZ 0.00015 -0.00016 0.00039 0.00015 -0.00001 150 4XX 0.00265 -0.00778 -0.00014 -0.00014 -0.00034 151 4YY 0.00263 -0.00786 -0.00049 -0.00001 -0.00036 152 4ZZ 0.00268 -0.00775 0.00005 -0.00005 -0.00033 153 4XY 0.00001 -0.00003 -0.00025 0.00003 0.00016 154 4XZ 0.00000 0.00003 0.00017 0.00030 0.00037 155 4YZ 0.00000 -0.00001 0.00004 -0.00014 -0.00014 156 20 C 1S -0.00001 0.00000 -0.00012 0.69878 0.70561 157 2S -0.00003 0.00029 -0.00037 0.03444 0.03578 158 2PX 0.00013 -0.00022 -0.00006 -0.00042 -0.00033 159 2PY -0.00002 0.00015 0.00013 0.00028 -0.00006 160 2PZ -0.00010 0.00020 0.00003 0.00052 0.00061 161 3S 0.00088 -0.00190 0.00100 -0.00718 -0.01894 162 3PX -0.00079 0.00081 -0.00084 -0.00005 -0.00002 163 3PY 0.00020 -0.00065 -0.00051 -0.00057 0.00447 164 3PZ 0.00071 -0.00076 0.00071 -0.00059 -0.00249 165 4XX -0.00005 0.00009 0.00012 -0.00635 -0.00614 166 4YY -0.00013 0.00005 -0.00003 -0.00640 -0.00593 167 4ZZ -0.00006 0.00003 -0.00006 -0.00632 -0.00610 168 4XY 0.00000 -0.00008 0.00004 -0.00009 0.00004 169 4XZ 0.00004 -0.00006 -0.00017 -0.00019 -0.00020 170 4YZ 0.00001 0.00008 0.00001 -0.00008 -0.00001 171 21 H 1S 0.00004 0.00011 0.00006 -0.00027 -0.00008 172 2S 0.00009 0.00004 0.00031 0.00162 0.00089 173 22 C 1S 0.00001 0.00000 -0.00012 0.70527 -0.69912 174 2S 0.00025 0.00015 -0.00037 0.03476 -0.03546 175 2PX -0.00026 -0.00003 -0.00006 -0.00042 0.00032 176 2PY -0.00013 -0.00007 -0.00013 -0.00028 -0.00007 177 2PZ 0.00022 0.00005 0.00003 0.00052 -0.00061 178 3S -0.00204 -0.00046 0.00100 -0.00736 0.01887 179 3PX 0.00112 -0.00014 -0.00084 -0.00005 0.00001 180 3PY 0.00064 0.00023 0.00051 0.00053 0.00447 181 3PZ -0.00103 0.00010 0.00071 -0.00061 0.00249 182 4XX 0.00010 0.00001 0.00012 -0.00641 0.00608 183 4YY 0.00012 -0.00007 -0.00003 -0.00645 0.00587 184 4ZZ 0.00006 -0.00003 -0.00006 -0.00637 0.00604 185 4XY 0.00006 0.00005 -0.00004 0.00009 0.00004 186 4XZ -0.00007 -0.00001 -0.00017 -0.00020 0.00020 187 4YZ -0.00006 -0.00005 -0.00001 0.00008 -0.00001 188 23 H 1S 0.00006 0.00009 0.00006 -0.00027 0.00008 189 2S -0.00003 0.00009 0.00031 0.00163 -0.00088 6 7 8 9 10 O O O O O Eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 1 1 C 1S 0.10555 0.13920 -0.67464 0.70742 -0.01374 2 2S 0.00514 0.00701 -0.03522 0.03551 -0.00088 3 2PX -0.00010 0.00002 0.00015 -0.00004 -0.00002 4 2PY -0.00007 0.00006 -0.00052 0.00014 -0.00007 5 2PZ 0.00007 -0.00009 0.00021 -0.00011 -0.00022 6 3S 0.00062 0.00022 0.02266 -0.01331 0.00249 7 3PX 0.00118 0.00127 0.00034 -0.00004 -0.00029 8 3PY 0.00040 0.00038 0.00684 -0.00132 0.00054 9 3PZ -0.00131 -0.00139 0.00023 0.00031 0.00130 10 4XX -0.00118 -0.00141 0.00576 -0.00649 0.00008 11 4YY -0.00100 -0.00131 0.00559 -0.00625 0.00013 12 4ZZ -0.00114 -0.00134 0.00566 -0.00628 -0.00004 13 4XY -0.00003 -0.00001 -0.00003 0.00003 0.00000 14 4XZ 0.00006 0.00009 0.00000 -0.00013 0.00003 15 4YZ 0.00007 0.00007 -0.00001 0.00008 -0.00003 16 2 H 1S -0.00011 -0.00008 0.00017 -0.00010 -0.00003 17 2S 0.00042 0.00025 -0.00023 0.00166 0.00004 18 3 C 1S 0.00171 0.00236 -0.01271 0.01364 0.70270 19 2S -0.00016 -0.00012 -0.00038 0.00035 0.03494 20 2PX -0.00008 -0.00004 0.00011 -0.00008 -0.00014 21 2PY -0.00005 0.00007 -0.00012 0.00009 -0.00011 22 2PZ 0.00013 0.00012 0.00004 0.00014 -0.00024 23 3S 0.00108 0.00156 -0.00931 0.00327 -0.00785 24 3PX 0.00017 0.00023 -0.00199 0.00046 0.00012 25 3PY -0.00018 -0.00036 -0.00026 -0.00049 0.00068 26 3PZ -0.00065 -0.00122 0.00504 -0.00148 0.00108 27 4XX -0.00012 -0.00009 0.00014 -0.00021 -0.00671 28 4YY -0.00005 -0.00011 0.00024 -0.00020 -0.00675 29 4ZZ -0.00008 -0.00007 0.00018 -0.00024 -0.00659 30 4XY 0.00003 0.00006 -0.00004 0.00002 0.00002 31 4XZ -0.00004 -0.00002 -0.00002 0.00003 -0.00010 32 4YZ 0.00004 -0.00001 0.00010 -0.00016 -0.00001 33 4 C 1S 0.00171 -0.00236 0.01323 0.01313 0.70088 34 2S -0.00016 0.00012 0.00039 0.00033 0.03485 35 2PX -0.00008 0.00004 -0.00012 -0.00008 -0.00014 36 2PY 0.00005 0.00007 -0.00012 -0.00009 0.00011 37 2PZ 0.00013 -0.00012 -0.00003 0.00014 -0.00024 38 3S 0.00109 -0.00156 0.00943 0.00290 -0.00781 39 3PX 0.00017 -0.00023 0.00201 0.00038 0.00012 40 3PY 0.00018 -0.00036 -0.00025 0.00050 -0.00068 41 3PZ -0.00066 0.00122 -0.00509 -0.00128 0.00108 42 4XX -0.00012 0.00009 -0.00014 -0.00020 -0.00669 43 4YY -0.00005 0.00011 -0.00025 -0.00019 -0.00674 44 4ZZ -0.00008 0.00007 -0.00019 -0.00023 -0.00658 45 4XY -0.00003 0.00006 -0.00004 -0.00002 -0.00002 46 4XZ -0.00004 0.00002 0.00002 0.00003 -0.00010 47 4YZ -0.00004 -0.00002 0.00010 0.00016 0.00001 48 5 C 1S 0.10579 -0.13914 0.70191 0.68035 -0.01370 49 2S 0.00515 -0.00700 0.03659 0.03409 -0.00088 50 2PX -0.00010 -0.00002 -0.00015 -0.00004 -0.00002 51 2PY 0.00007 0.00006 -0.00052 -0.00012 0.00007 52 2PZ 0.00007 0.00009 -0.00021 -0.00010 -0.00022 53 3S 0.00061 -0.00022 -0.02317 -0.01241 0.00248 54 3PX 0.00119 -0.00127 -0.00034 -0.00003 -0.00029 55 3PY -0.00040 0.00038 0.00689 0.00105 -0.00054 56 3PZ -0.00131 0.00139 -0.00022 0.00032 0.00130 57 4XX -0.00118 0.00141 -0.00601 -0.00626 0.00008 58 4YY -0.00100 0.00131 -0.00583 -0.00602 0.00013 59 4ZZ -0.00115 0.00134 -0.00590 -0.00606 -0.00004 60 4XY 0.00003 -0.00001 -0.00004 -0.00003 0.00000 61 4XZ 0.00006 -0.00009 -0.00001 -0.00013 0.00003 62 4YZ -0.00007 0.00007 -0.00002 -0.00008 0.00003 63 6 H 1S -0.00011 0.00008 -0.00017 -0.00009 -0.00003 64 2S 0.00042 -0.00025 0.00029 0.00165 0.00004 65 7 C 1S 0.69359 0.68889 0.13729 -0.10852 0.00025 66 2S 0.03478 0.03522 0.00761 -0.00568 -0.00017 67 2PX -0.00009 -0.00014 0.00013 0.00006 -0.00002 68 2PY -0.00002 0.00006 -0.00008 0.00001 -0.00004 69 2PZ 0.00002 0.00002 -0.00003 -0.00008 -0.00010 70 3S -0.00979 -0.01799 -0.01281 0.00484 0.00051 71 3PX 0.00048 0.00111 0.00250 -0.00112 -0.00003 72 3PY 0.00104 -0.00254 -0.00160 -0.00054 -0.00004 73 3PZ -0.00032 -0.00046 -0.00311 0.00105 0.00041 74 4XX -0.00630 -0.00598 -0.00110 0.00083 -0.00004 75 4YY -0.00661 -0.00591 -0.00102 0.00088 -0.00005 76 4ZZ -0.00630 -0.00601 -0.00102 0.00078 -0.00004 77 4XY -0.00006 0.00001 0.00014 -0.00013 0.00001 78 4XZ 0.00008 0.00010 -0.00004 0.00007 -0.00006 79 4YZ 0.00004 0.00000 -0.00013 0.00011 -0.00001 80 8 H 1S -0.00009 0.00026 0.00025 -0.00007 0.00001 81 2S 0.00193 0.00210 0.00016 -0.00032 0.00023 82 9 H 1S -0.00012 0.00015 0.00041 -0.00011 -0.00005 83 2S 0.00181 0.00185 0.00030 -0.00018 -0.00015 84 10 C 1S 0.69457 -0.68788 -0.14149 -0.10314 0.00025 85 2S 0.03483 -0.03517 -0.00783 -0.00538 -0.00017 86 2PX -0.00009 0.00014 -0.00013 0.00006 -0.00002 87 2PY 0.00002 0.00006 -0.00008 -0.00001 0.00004 88 2PZ 0.00002 -0.00002 0.00002 -0.00008 -0.00010 89 3S -0.00981 0.01798 0.01299 0.00433 0.00051 90 3PX 0.00048 -0.00111 -0.00254 -0.00102 -0.00003 91 3PY -0.00104 -0.00254 -0.00157 0.00061 0.00004 92 3PZ -0.00032 0.00046 0.00315 0.00093 0.00041 93 4XX -0.00631 0.00597 0.00113 0.00079 -0.00004 94 4YY -0.00662 0.00590 0.00105 0.00084 -0.00005 95 4ZZ -0.00631 0.00600 0.00105 0.00074 -0.00004 96 4XY 0.00006 0.00001 0.00015 0.00012 -0.00001 97 4XZ 0.00008 -0.00010 0.00004 0.00007 -0.00006 98 4YZ -0.00004 0.00000 -0.00014 -0.00011 0.00001 99 11 H 1S -0.00009 -0.00026 -0.00025 -0.00006 0.00001 100 2S 0.00193 -0.00210 -0.00017 -0.00031 0.00023 101 12 H 1S -0.00012 -0.00015 -0.00041 -0.00010 -0.00005 102 2S 0.00181 -0.00185 -0.00030 -0.00016 -0.00015 103 13 H 1S -0.00001 -0.00001 -0.00006 -0.00008 -0.00030 104 2S 0.00027 0.00029 -0.00096 0.00025 0.00137 105 14 H 1S -0.00001 0.00001 0.00006 -0.00008 -0.00030 106 2S 0.00027 -0.00028 0.00097 0.00022 0.00137 107 15 C 1S -0.00001 0.00000 0.00000 0.00000 0.00001 108 2S -0.00007 0.00000 0.00000 0.00007 0.00000 109 2PX -0.00001 0.00000 0.00000 0.00009 -0.00002 110 2PY 0.00000 0.00002 0.00007 0.00000 0.00000 111 2PZ 0.00004 0.00000 0.00000 0.00004 -0.00011 112 3S 0.00025 0.00000 0.00000 -0.00014 0.00050 113 3PX 0.00007 0.00000 0.00000 -0.00014 0.00051 114 3PY 0.00000 -0.00010 -0.00034 0.00001 0.00000 115 3PZ -0.00023 0.00000 -0.00001 -0.00047 0.00033 116 4XX -0.00001 0.00000 0.00000 0.00006 -0.00002 117 4YY 0.00000 0.00000 0.00000 0.00001 0.00007 118 4ZZ -0.00003 0.00000 0.00000 0.00005 -0.00002 119 4XY 0.00000 -0.00002 0.00001 0.00000 0.00000 120 4XZ -0.00001 0.00000 0.00000 0.00001 -0.00004 121 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 122 16 H 1S -0.00003 0.00000 0.00000 -0.00006 0.00002 123 2S -0.00007 0.00000 0.00000 -0.00017 0.00029 124 17 H 1S 0.00001 0.00000 0.00000 0.00004 -0.00008 125 2S 0.00010 0.00000 0.00001 0.00027 -0.00018 126 18 O 1S -0.00003 -0.00005 -0.00011 0.00006 0.00004 127 2S -0.00013 -0.00022 -0.00054 0.00028 0.00025 128 2PX -0.00001 -0.00001 -0.00006 0.00002 -0.00003 129 2PY 0.00000 0.00000 -0.00002 0.00002 0.00003 130 2PZ 0.00000 0.00001 0.00001 -0.00004 -0.00003 131 3S 0.00063 0.00137 0.00360 -0.00156 -0.00144 132 3PX 0.00021 0.00035 0.00148 -0.00050 -0.00017 133 3PY 0.00010 0.00014 0.00051 -0.00019 -0.00052 134 3PZ -0.00013 -0.00028 -0.00046 0.00033 0.00010 135 4XX -0.00005 -0.00010 -0.00011 0.00012 0.00009 136 4YY -0.00008 -0.00015 -0.00031 0.00014 0.00000 137 4ZZ -0.00007 -0.00012 -0.00034 0.00021 0.00014 138 4XY 0.00004 0.00004 0.00008 -0.00002 -0.00003 139 4XZ -0.00003 -0.00003 -0.00004 0.00003 0.00003 140 4YZ -0.00002 -0.00003 -0.00002 -0.00001 0.00000 141 19 O 1S -0.00003 0.00005 0.00011 0.00005 0.00004 142 2S -0.00013 0.00022 0.00055 0.00026 0.00025 143 2PX -0.00001 0.00001 0.00006 0.00002 -0.00003 144 2PY 0.00000 0.00000 -0.00002 -0.00002 -0.00003 145 2PZ 0.00000 -0.00001 -0.00001 -0.00004 -0.00003 146 3S 0.00063 -0.00137 -0.00366 -0.00142 -0.00144 147 3PX 0.00021 -0.00035 -0.00149 -0.00044 -0.00017 148 3PY -0.00011 0.00014 0.00052 0.00017 0.00052 149 3PZ -0.00013 0.00028 0.00048 0.00031 0.00010 150 4XX -0.00005 0.00010 0.00011 0.00011 0.00009 151 4YY -0.00008 0.00015 0.00032 0.00013 0.00000 152 4ZZ -0.00007 0.00012 0.00035 0.00019 0.00014 153 4XY -0.00004 0.00004 0.00008 0.00002 0.00003 154 4XZ -0.00003 0.00003 0.00004 0.00002 0.00003 155 4YZ 0.00002 -0.00003 -0.00002 0.00001 0.00000 156 20 C 1S 0.00001 0.00002 -0.00020 -0.00011 0.00001 157 2S -0.00010 0.00020 -0.00133 -0.00053 -0.00027 158 2PX -0.00011 0.00009 -0.00016 -0.00008 -0.00007 159 2PY -0.00003 0.00006 -0.00008 0.00005 0.00017 160 2PZ 0.00003 -0.00005 -0.00009 -0.00002 -0.00020 161 3S 0.00045 -0.00068 0.00980 0.00226 0.00076 162 3PX 0.00068 -0.00175 0.00019 0.00036 -0.00033 163 3PY 0.00016 -0.00022 -0.00199 0.00065 -0.00043 164 3PZ -0.00043 0.00128 0.00399 0.00074 0.00097 165 4XX -0.00009 0.00011 -0.00002 0.00000 -0.00015 166 4YY -0.00007 0.00013 -0.00026 -0.00014 -0.00014 167 4ZZ -0.00012 0.00011 -0.00021 -0.00011 -0.00016 168 4XY 0.00004 0.00003 -0.00004 0.00006 -0.00003 169 4XZ 0.00006 -0.00007 0.00000 0.00006 -0.00006 170 4YZ -0.00005 0.00004 -0.00001 0.00008 0.00006 171 21 H 1S -0.00006 0.00024 -0.00014 -0.00012 0.00007 172 2S -0.00057 0.00085 0.00058 -0.00023 0.00049 173 22 C 1S 0.00001 -0.00002 0.00020 -0.00012 0.00001 174 2S -0.00010 -0.00020 0.00131 -0.00058 -0.00027 175 2PX -0.00011 -0.00009 0.00015 -0.00009 -0.00007 176 2PY 0.00003 0.00006 -0.00008 -0.00005 -0.00017 177 2PZ 0.00003 0.00005 0.00009 -0.00003 -0.00020 178 3S 0.00045 0.00068 -0.00970 0.00265 0.00076 179 3PX 0.00068 0.00175 -0.00017 0.00037 -0.00033 180 3PY -0.00016 -0.00022 -0.00201 -0.00057 0.00043 181 3PZ -0.00043 -0.00128 -0.00395 0.00089 0.00097 182 4XX -0.00009 -0.00011 0.00002 0.00000 -0.00015 183 4YY -0.00007 -0.00013 0.00025 -0.00015 -0.00014 184 4ZZ -0.00012 -0.00011 0.00020 -0.00011 -0.00016 185 4XY -0.00004 0.00003 -0.00004 -0.00006 0.00003 186 4XZ 0.00006 0.00007 0.00000 0.00006 -0.00006 187 4YZ 0.00005 0.00004 -0.00002 -0.00008 -0.00006 188 23 H 1S -0.00006 -0.00024 0.00014 -0.00013 0.00007 189 2S -0.00057 -0.00085 -0.00058 -0.00021 0.00049 11 12 13 14 15 O O O O O Eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76109 1 1 C 1S 0.01336 -0.00220 0.00284 -0.09083 0.01507 2 2S 0.00064 0.00217 -0.00019 0.16945 -0.02978 3 2PX 0.00005 -0.00174 0.00174 0.01464 -0.01409 4 2PY 0.00005 0.00066 0.00046 0.04658 -0.00964 5 2PZ 0.00010 -0.00015 0.00041 0.01667 -0.01498 6 3S -0.00372 0.00810 -0.02416 0.13003 -0.01716 7 3PX 0.00002 -0.00079 0.00466 0.00259 -0.00143 8 3PY -0.00115 0.00311 -0.01141 0.01294 0.00027 9 3PZ -0.00113 -0.00202 -0.00116 -0.00368 -0.00733 10 4XX -0.00013 0.00013 0.00000 -0.00594 0.00188 11 4YY -0.00002 -0.00037 0.00083 0.00085 -0.00037 12 4ZZ 0.00013 -0.00034 0.00064 -0.00009 -0.00054 13 4XY -0.00005 -0.00009 0.00020 0.00234 -0.00106 14 4XZ -0.00006 -0.00003 0.00010 -0.00570 0.00205 15 4YZ 0.00007 -0.00001 -0.00014 0.00228 -0.00148 16 2 H 1S 0.00000 0.00048 -0.00093 0.03694 -0.00501 17 2S -0.00002 0.00152 -0.00347 0.00571 -0.00021 18 3 C 1S -0.70117 -0.00162 0.00106 -0.09184 0.02765 19 2S -0.03558 0.00206 -0.00129 0.17564 -0.05300 20 2PX 0.00008 -0.00094 0.00080 0.01146 -0.00582 21 2PY -0.00029 0.00019 0.00087 0.02827 -0.01094 22 2PZ 0.00030 -0.00123 0.00064 -0.05057 0.00537 23 3S 0.01692 0.00147 0.00885 0.10903 -0.03559 24 3PX 0.00026 -0.00115 0.00281 -0.00083 -0.00033 25 3PY 0.00339 0.00004 0.00000 0.00133 -0.00318 26 3PZ -0.00281 0.00032 -0.00615 -0.00076 0.00016 27 4XX 0.00644 0.00009 -0.00023 -0.00844 0.00268 28 4YY 0.00606 -0.00009 0.00037 0.00290 -0.00093 29 4ZZ 0.00630 -0.00015 0.00023 0.00103 0.00080 30 4XY -0.00004 -0.00003 0.00002 0.00046 -0.00030 31 4XZ 0.00013 0.00023 -0.00022 -0.00449 0.00189 32 4YZ -0.00013 0.00005 -0.00009 0.00012 0.00017 33 4 C 1S 0.70299 -0.00162 -0.00106 -0.09183 0.02765 34 2S 0.03567 0.00206 0.00129 0.17564 -0.05300 35 2PX -0.00008 -0.00094 -0.00080 0.01145 -0.00581 36 2PY -0.00029 -0.00019 0.00087 -0.02828 0.01095 37 2PZ -0.00030 -0.00123 -0.00064 -0.05056 0.00536 38 3S -0.01695 0.00146 -0.00885 0.10902 -0.03559 39 3PX -0.00026 -0.00114 -0.00281 -0.00083 -0.00033 40 3PY 0.00339 -0.00003 0.00000 -0.00133 0.00319 41 3PZ 0.00281 0.00032 0.00616 -0.00076 0.00016 42 4XX -0.00646 0.00009 0.00023 -0.00844 0.00268 43 4YY -0.00608 -0.00009 -0.00037 0.00290 -0.00093 44 4ZZ -0.00632 -0.00015 -0.00023 0.00103 0.00080 45 4XY -0.00004 0.00003 0.00002 -0.00046 0.00030 46 4XZ -0.00013 0.00023 0.00022 -0.00449 0.00189 47 4YZ -0.00013 -0.00005 -0.00009 -0.00012 -0.00017 48 5 C 1S -0.01340 -0.00220 -0.00284 -0.09083 0.01507 49 2S -0.00064 0.00217 0.00019 0.16945 -0.02977 50 2PX -0.00005 -0.00174 -0.00174 0.01464 -0.01409 51 2PY 0.00005 -0.00066 0.00046 -0.04658 0.00963 52 2PZ -0.00010 -0.00015 -0.00041 0.01668 -0.01499 53 3S 0.00373 0.00810 0.02416 0.13003 -0.01715 54 3PX -0.00002 -0.00079 -0.00466 0.00259 -0.00143 55 3PY -0.00115 -0.00311 -0.01141 -0.01294 -0.00027 56 3PZ 0.00114 -0.00202 0.00117 -0.00367 -0.00733 57 4XX 0.00013 0.00013 0.00000 -0.00594 0.00188 58 4YY 0.00002 -0.00037 -0.00083 0.00085 -0.00037 59 4ZZ -0.00013 -0.00034 -0.00064 -0.00009 -0.00054 60 4XY -0.00005 0.00009 0.00020 -0.00234 0.00106 61 4XZ 0.00006 -0.00003 -0.00010 -0.00570 0.00205 62 4YZ 0.00007 0.00001 -0.00014 -0.00227 0.00148 63 6 H 1S 0.00000 0.00048 0.00093 0.03694 -0.00501 64 2S 0.00002 0.00152 0.00347 0.00571 -0.00021 65 7 C 1S -0.00018 -0.00040 0.00005 -0.08489 0.01846 66 2S 0.00018 0.00221 -0.00292 0.15996 -0.03377 67 2PX -0.00002 -0.00109 0.00093 -0.02348 -0.00350 68 2PY -0.00003 0.00046 0.00039 0.01948 -0.00479 69 2PZ 0.00008 0.00003 0.00028 0.02743 -0.00888 70 3S -0.00038 -0.00405 0.01573 0.11480 -0.03571 71 3PX -0.00003 0.00390 -0.00929 -0.00065 0.00035 72 3PY -0.00019 -0.00020 0.00659 0.00433 0.00036 73 3PZ -0.00036 -0.00046 0.00061 0.00303 -0.00252 74 4XX 0.00003 0.00020 -0.00022 -0.00109 0.00101 75 4YY 0.00004 0.00035 -0.00009 0.00166 -0.00025 76 4ZZ 0.00003 0.00026 -0.00026 -0.00009 0.00003 77 4XY 0.00000 -0.00015 -0.00021 0.00007 -0.00015 78 4XZ 0.00004 0.00011 -0.00020 -0.00254 0.00072 79 4YZ -0.00005 -0.00008 0.00013 -0.00008 -0.00002 80 8 H 1S 0.00000 0.00076 -0.00135 0.03970 -0.00617 81 2S -0.00023 0.00037 -0.00023 0.00578 0.00201 82 9 H 1S 0.00006 0.00003 0.00006 0.04104 -0.01213 83 2S 0.00009 -0.00141 0.00301 0.00393 -0.00228 84 10 C 1S 0.00018 -0.00040 -0.00005 -0.08489 0.01846 85 2S -0.00018 0.00221 0.00292 0.15996 -0.03376 86 2PX 0.00002 -0.00109 -0.00093 -0.02348 -0.00351 87 2PY -0.00003 -0.00046 0.00039 -0.01948 0.00479 88 2PZ -0.00008 0.00003 -0.00028 0.02744 -0.00889 89 3S 0.00038 -0.00405 -0.01573 0.11480 -0.03570 90 3PX 0.00003 0.00390 0.00929 -0.00065 0.00035 91 3PY -0.00019 0.00020 0.00659 -0.00433 -0.00036 92 3PZ 0.00036 -0.00046 -0.00061 0.00303 -0.00252 93 4XX -0.00003 0.00020 0.00022 -0.00109 0.00101 94 4YY -0.00004 0.00035 0.00009 0.00166 -0.00025 95 4ZZ -0.00003 0.00026 0.00026 -0.00009 0.00003 96 4XY 0.00000 0.00015 -0.00021 -0.00007 0.00015 97 4XZ -0.00004 0.00011 0.00020 -0.00254 0.00072 98 4YZ -0.00005 0.00008 0.00013 0.00008 0.00002 99 11 H 1S 0.00000 0.00076 0.00135 0.03970 -0.00617 100 2S 0.00024 0.00037 0.00023 0.00578 0.00201 101 12 H 1S -0.00006 0.00003 -0.00006 0.04104 -0.01213 102 2S -0.00009 -0.00141 -0.00301 0.00393 -0.00229 103 13 H 1S 0.00023 0.00030 -0.00023 0.03509 -0.01342 104 2S -0.00081 0.00016 0.00072 0.00135 -0.00330 105 14 H 1S -0.00023 0.00030 0.00023 0.03509 -0.01342 106 2S 0.00081 0.00016 -0.00072 0.00135 -0.00330 107 15 C 1S 0.00000 -0.08379 0.00000 0.01970 0.11339 108 2S 0.00000 0.16131 0.00000 -0.04074 -0.23761 109 2PX 0.00000 0.07991 0.00000 -0.00552 0.00194 110 2PY 0.00001 -0.00003 0.12925 0.00000 0.00002 111 2PZ 0.00000 -0.03327 0.00001 0.00181 -0.01810 112 3S 0.00000 0.02818 0.00000 -0.02453 -0.16898 113 3PX 0.00000 -0.01394 0.00000 0.00165 0.01305 114 3PY -0.00014 0.00000 0.00704 0.00000 0.00000 115 3PZ 0.00000 0.00246 0.00000 0.00090 -0.00529 116 4XX 0.00000 0.00386 0.00000 0.00089 0.00639 117 4YY 0.00000 0.00729 0.00000 -0.00134 -0.00340 118 4ZZ 0.00000 -0.00723 0.00000 0.00095 0.00332 119 4XY -0.00001 -0.00001 0.02358 0.00000 0.00000 120 4XZ 0.00000 -0.00742 0.00000 0.00020 -0.00307 121 4YZ -0.00003 0.00000 -0.00927 0.00000 0.00000 122 16 H 1S 0.00000 0.02521 0.00000 -0.00996 -0.06749 123 2S 0.00000 -0.00134 0.00000 -0.00091 -0.01200 124 17 H 1S 0.00000 0.02480 0.00000 -0.01054 -0.07838 125 2S 0.00000 0.00199 0.00000 -0.00171 -0.01785 126 18 O 1S -0.00001 -0.13072 0.15223 0.00874 0.01666 127 2S -0.00011 0.28297 -0.33385 -0.02045 -0.03952 128 2PX 0.00005 0.01173 -0.01914 0.02294 0.13343 129 2PY 0.00003 0.08699 -0.06063 -0.00894 -0.03455 130 2PZ 0.00005 -0.02448 0.03107 -0.00870 -0.08494 131 3S 0.00135 0.28640 -0.35987 -0.02061 -0.04325 132 3PX 0.00044 0.00340 -0.01862 0.01059 0.06055 133 3PY 0.00022 0.05252 -0.03652 -0.00389 -0.01469 134 3PZ -0.00039 -0.01122 0.02088 -0.00436 -0.03986 135 4XX 0.00007 -0.00064 -0.00054 0.00086 0.00155 136 4YY 0.00001 0.00724 0.00070 -0.00121 -0.00572 137 4ZZ 0.00001 -0.00547 0.00450 0.00058 0.00332 138 4XY 0.00003 -0.00207 -0.00029 0.00232 0.01288 139 4XZ -0.00001 -0.00670 0.00750 -0.00055 -0.00490 140 4YZ -0.00004 -0.00203 0.00255 -0.00086 -0.00751 141 19 O 1S 0.00001 -0.13067 -0.15226 0.00875 0.01668 142 2S 0.00011 0.28287 0.33393 -0.02046 -0.03955 143 2PX -0.00005 0.01173 0.01916 0.02293 0.13339 144 2PY 0.00003 -0.08696 -0.06065 0.00894 0.03454 145 2PZ -0.00005 -0.02449 -0.03110 -0.00869 -0.08492 146 3S -0.00135 0.28631 0.35996 -0.02062 -0.04328 147 3PX -0.00044 0.00340 0.01863 0.01058 0.06053 148 3PY 0.00022 -0.05251 -0.03654 0.00389 0.01469 149 3PZ 0.00039 -0.01122 -0.02089 -0.00435 -0.03985 150 4XX -0.00007 -0.00064 0.00054 0.00086 0.00155 151 4YY -0.00001 0.00724 -0.00070 -0.00121 -0.00572 152 4ZZ -0.00001 -0.00547 -0.00450 0.00058 0.00332 153 4XY 0.00003 0.00207 -0.00029 -0.00232 -0.01288 154 4XZ 0.00001 -0.00670 -0.00750 -0.00055 -0.00490 155 4YZ -0.00004 0.00203 0.00256 0.00086 0.00751 156 20 C 1S -0.00004 -0.05689 -0.04431 -0.02681 -0.12476 157 2S -0.00045 0.10583 0.08761 0.05409 0.25047 158 2PX -0.00004 -0.06057 -0.06093 0.01602 -0.01405 159 2PY -0.00002 -0.00989 0.04420 -0.01434 -0.07150 160 2PZ -0.00021 0.04381 0.04511 0.00181 -0.00957 161 3S 0.00396 0.03634 -0.01197 0.03269 0.17748 162 3PX -0.00118 0.00347 0.02172 0.00391 0.00558 163 3PY -0.00190 0.00075 0.01849 -0.00248 -0.00958 164 3PZ 0.00246 -0.00644 -0.03019 -0.00113 -0.00913 165 4XX -0.00010 0.00423 0.00653 -0.00158 -0.01043 166 4YY -0.00008 -0.00144 -0.00863 0.00141 0.00622 167 4ZZ -0.00014 -0.00125 0.00163 -0.00085 -0.00708 168 4XY -0.00005 -0.00187 -0.00594 0.00004 0.00010 169 4XZ -0.00010 -0.01133 -0.01154 0.00050 -0.00502 170 4YZ -0.00003 0.00107 0.00373 -0.00095 -0.00227 171 21 H 1S 0.00014 0.01240 0.01389 0.01617 0.06953 172 2S 0.00108 -0.00543 -0.01045 0.00404 0.01113 173 22 C 1S 0.00004 -0.05690 0.04429 -0.02681 -0.12478 174 2S 0.00045 0.10585 -0.08756 0.05410 0.25050 175 2PX 0.00004 -0.06059 0.06091 0.01601 -0.01406 176 2PY -0.00002 0.00989 0.04420 0.01434 0.07148 177 2PZ 0.00021 0.04381 -0.04508 0.00181 -0.00956 178 3S -0.00396 0.03633 0.01199 0.03269 0.17750 179 3PX 0.00118 0.00348 -0.02172 0.00391 0.00558 180 3PY -0.00190 -0.00076 0.01849 0.00248 0.00957 181 3PZ -0.00246 -0.00645 0.03019 -0.00113 -0.00914 182 4XX 0.00010 0.00423 -0.00654 -0.00158 -0.01042 183 4YY 0.00008 -0.00144 0.00863 0.00141 0.00622 184 4ZZ 0.00014 -0.00125 -0.00163 -0.00085 -0.00708 185 4XY -0.00005 0.00187 -0.00593 -0.00004 -0.00010 186 4XZ 0.00010 -0.01133 0.01154 0.00049 -0.00503 187 4YZ -0.00003 -0.00107 0.00373 0.00095 0.00227 188 23 H 1S -0.00014 0.01240 -0.01388 0.01617 0.06954 189 2S -0.00108 -0.00543 0.01045 0.00405 0.01114 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 0.01113 0.12383 -0.00143 0.02147 -0.01656 2 2S -0.02092 -0.24000 0.00196 -0.04459 0.03349 3 2PX 0.05209 -0.01857 -0.00996 0.01791 -0.08362 4 2PY -0.01252 -0.00644 0.00241 -0.00631 0.00168 5 2PZ -0.09373 -0.01779 -0.00584 -0.08443 0.12374 6 3S -0.02242 -0.20501 0.00936 -0.04160 0.03911 7 3PX 0.00829 -0.00453 -0.00047 0.00311 -0.02180 8 3PY -0.00893 -0.00113 0.00471 0.00028 0.00144 9 3PZ -0.01618 0.00332 -0.00342 -0.02831 0.02676 10 4XX 0.00488 0.00729 -0.00114 0.00470 -0.00495 11 4YY -0.00068 0.00066 0.00007 -0.00062 0.00076 12 4ZZ -0.00140 0.00084 -0.00008 -0.00135 0.00140 13 4XY 0.00412 -0.00285 -0.00111 0.00091 -0.00273 14 4XZ -0.00257 0.00642 0.00095 0.00054 0.00399 15 4YZ -0.00795 -0.00210 -0.00051 -0.00337 0.00516 16 2 H 1S -0.00369 -0.07761 0.00070 -0.01226 0.01475 17 2S -0.00328 -0.01834 -0.00130 -0.00156 0.00672 18 3 C 1S 0.10625 0.06308 0.00399 0.04873 -0.06534 19 2S -0.20697 -0.12599 -0.00650 -0.09902 0.13378 20 2PX 0.01157 -0.01280 -0.00191 -0.00075 -0.01191 21 2PY -0.05073 0.07625 -0.00060 0.06248 -0.08441 22 2PZ 0.00459 0.05687 -0.00505 0.01332 -0.01734 23 3S -0.14963 -0.07281 -0.00991 -0.07518 0.09797 24 3PX 0.00587 0.00393 -0.00028 0.00554 -0.00889 25 3PY -0.00539 0.02419 -0.00029 0.01631 -0.03207 26 3PZ -0.00676 -0.00813 0.00103 -0.01115 0.01443 27 4XX 0.00960 0.00421 0.00026 0.00312 -0.00406 28 4YY -0.00497 0.00622 0.00001 0.00455 -0.00597 29 4ZZ 0.00307 -0.00540 0.00065 -0.00168 0.00265 30 4XY -0.00112 0.00055 -0.00029 -0.00067 0.00208 31 4XZ 0.00307 0.00449 0.00056 0.00308 -0.00269 32 4YZ 0.00148 -0.00492 -0.00012 -0.00014 0.00035 33 4 C 1S 0.10623 -0.06312 0.00400 -0.04873 0.06534 34 2S -0.20693 0.12606 -0.00653 0.09903 -0.13377 35 2PX 0.01159 0.01280 -0.00191 0.00076 0.01189 36 2PY 0.05075 0.07621 0.00058 0.06247 -0.08441 37 2PZ 0.00456 -0.05689 -0.00505 -0.01333 0.01737 38 3S -0.14960 0.07287 -0.00993 0.07519 -0.09796 39 3PX 0.00587 -0.00393 -0.00028 -0.00554 0.00888 40 3PY 0.00540 0.02419 0.00029 0.01631 -0.03208 41 3PZ -0.00675 0.00813 0.00103 0.01115 -0.01442 42 4XX 0.00960 -0.00422 0.00026 -0.00312 0.00406 43 4YY -0.00498 -0.00622 0.00001 -0.00455 0.00597 44 4ZZ 0.00307 0.00540 0.00065 0.00168 -0.00265 45 4XY 0.00112 0.00055 0.00029 -0.00067 0.00208 46 4XZ 0.00307 -0.00449 0.00056 -0.00308 0.00268 47 4YZ -0.00148 -0.00491 0.00012 -0.00014 0.00035 48 5 C 1S 0.01109 -0.12384 -0.00142 -0.02147 0.01656 49 2S -0.02083 0.24001 0.00194 0.04457 -0.03349 50 2PX 0.05209 0.01855 -0.00996 -0.01790 0.08361 51 2PY 0.01249 -0.00644 -0.00241 -0.00629 0.00164 52 2PZ -0.09373 0.01783 -0.00586 0.08443 -0.12375 53 3S -0.02235 0.20503 0.00934 0.04158 -0.03911 54 3PX 0.00829 0.00453 -0.00047 -0.00311 0.02180 55 3PY 0.00893 -0.00114 -0.00471 0.00028 0.00143 56 3PZ -0.01618 -0.00331 -0.00343 0.02831 -0.02676 57 4XX 0.00488 -0.00730 -0.00114 -0.00470 0.00495 58 4YY -0.00068 -0.00066 0.00007 0.00062 -0.00076 59 4ZZ -0.00140 -0.00084 -0.00008 0.00136 -0.00140 60 4XY -0.00412 -0.00285 0.00111 0.00091 -0.00273 61 4XZ -0.00257 -0.00642 0.00095 -0.00054 -0.00399 62 4YZ 0.00795 -0.00210 0.00051 -0.00336 0.00516 63 6 H 1S -0.00367 0.07762 0.00070 0.01225 -0.01475 64 2S -0.00327 0.01834 -0.00130 0.00156 -0.00672 65 7 C 1S -0.11053 0.06891 0.01226 -0.03362 0.09294 66 2S 0.21310 -0.13382 -0.02383 0.06936 -0.18792 67 2PX 0.01341 0.02894 -0.01597 0.00121 -0.01619 68 2PY 0.03718 0.06701 -0.00485 -0.03435 0.09429 69 2PZ -0.01864 -0.03269 -0.00231 -0.01857 0.01655 70 3S 0.18635 -0.10961 -0.02841 0.05929 -0.18485 71 3PX 0.00303 0.00106 -0.00733 0.00238 -0.00799 72 3PY 0.00610 0.01618 0.00043 -0.01305 0.03917 73 3PZ -0.00681 -0.00447 -0.00204 -0.00845 0.01281 74 4XX -0.00239 -0.00240 0.00072 0.00103 -0.00229 75 4YY 0.00372 0.00769 -0.00059 -0.00378 0.01031 76 4ZZ -0.00301 -0.00347 0.00014 0.00023 -0.00213 77 4XY -0.00093 -0.00241 0.00011 -0.00032 0.00186 78 4XZ 0.00305 0.00336 -0.00019 0.00217 -0.00333 79 4YZ 0.00125 0.00256 -0.00009 0.00181 -0.00215 80 8 H 1S 0.07126 -0.04461 -0.00442 0.04088 -0.09018 81 2S 0.01671 -0.01069 0.00244 0.01923 -0.03179 82 9 H 1S 0.06860 -0.04511 -0.01416 0.02914 -0.08861 83 2S 0.01635 -0.00859 -0.00340 0.01118 -0.03288 84 10 C 1S -0.11056 -0.06887 0.01225 0.03361 -0.09294 85 2S 0.21314 0.13375 -0.02382 -0.06936 0.18793 86 2PX 0.01340 -0.02894 -0.01597 -0.00121 0.01618 87 2PY -0.03717 0.06703 0.00486 -0.03435 0.09429 88 2PZ -0.01861 0.03267 -0.00232 0.01858 -0.01660 89 3S 0.18640 0.10955 -0.02840 -0.05929 0.18485 90 3PX 0.00303 -0.00106 -0.00733 -0.00238 0.00799 91 3PY -0.00609 0.01619 -0.00043 -0.01305 0.03917 92 3PZ -0.00680 0.00447 -0.00204 0.00845 -0.01283 93 4XX -0.00239 0.00240 0.00072 -0.00103 0.00229 94 4YY 0.00371 -0.00769 -0.00059 0.00378 -0.01031 95 4ZZ -0.00301 0.00347 0.00014 -0.00023 0.00213 96 4XY 0.00093 -0.00241 -0.00011 -0.00032 0.00186 97 4XZ 0.00305 -0.00336 -0.00019 -0.00217 0.00333 98 4YZ -0.00125 0.00256 0.00009 0.00181 -0.00214 99 11 H 1S 0.07128 0.04459 -0.00441 -0.04088 0.09018 100 2S 0.01671 0.01068 0.00244 -0.01923 0.03179 101 12 H 1S 0.06862 0.04509 -0.01415 -0.02914 0.08862 102 2S 0.01635 0.00859 -0.00340 -0.01118 0.03288 103 13 H 1S -0.06029 -0.03697 -0.00390 -0.04655 0.06504 104 2S -0.01165 -0.00208 -0.00250 -0.01551 0.01993 105 14 H 1S -0.06028 0.03699 -0.00391 0.04655 -0.06504 106 2S -0.01165 0.00209 -0.00250 0.01552 -0.01993 107 15 C 1S -0.00900 0.00000 -0.12550 -0.00002 0.00000 108 2S 0.01867 0.00000 0.26474 0.00005 0.00001 109 2PX -0.00190 0.00000 -0.08974 -0.00002 0.00000 110 2PY 0.00000 -0.02033 -0.00001 0.19061 0.10861 111 2PZ -0.00114 0.00000 0.02928 0.00003 0.00002 112 3S 0.01546 0.00000 0.24904 0.00005 0.00001 113 3PX -0.00179 0.00000 -0.03687 -0.00001 0.00000 114 3PY 0.00000 -0.00352 0.00000 0.04993 0.02938 115 3PZ -0.00125 0.00000 0.00543 0.00001 0.00000 116 4XX -0.00069 0.00000 -0.00319 0.00000 0.00000 117 4YY 0.00018 0.00000 -0.01318 -0.00001 0.00000 118 4ZZ -0.00018 0.00000 0.00619 0.00000 0.00000 119 4XY 0.00000 -0.00231 0.00000 0.01681 0.00941 120 4XZ -0.00006 0.00000 0.00308 0.00000 0.00000 121 4YZ 0.00000 0.00097 0.00000 -0.00345 -0.00233 122 16 H 1S 0.00636 0.00000 0.11737 0.00002 0.00000 123 2S 0.00074 0.00000 0.03372 0.00001 0.00000 124 17 H 1S 0.00563 0.00000 0.11789 0.00004 0.00001 125 2S 0.00069 0.00000 0.03919 0.00002 0.00001 126 18 O 1S -0.00040 -0.00740 0.06977 0.02367 0.01384 127 2S 0.00086 0.01624 -0.16285 -0.05594 -0.03064 128 2PX -0.01219 -0.01778 -0.10124 0.18277 0.10694 129 2PY 0.00340 0.00706 0.08532 -0.05075 -0.02947 130 2PZ 0.00148 0.00514 0.04049 -0.12311 -0.06174 131 3S 0.00176 0.02375 -0.21440 -0.06864 -0.05013 132 3PX -0.00513 -0.00621 -0.04074 0.08560 0.04713 133 3PY 0.00171 0.00426 0.04646 -0.02024 -0.01408 134 3PZ -0.00045 0.00186 0.01496 -0.06009 -0.02622 135 4XX -0.00036 -0.00108 0.00066 0.00273 0.00227 136 4YY 0.00037 0.00002 0.00964 -0.00354 -0.00125 137 4ZZ -0.00016 -0.00088 -0.00013 0.00463 0.00292 138 4XY -0.00100 -0.00056 -0.00459 0.00758 0.00415 139 4XZ -0.00018 0.00028 -0.00005 -0.00574 -0.00243 140 4YZ 0.00006 0.00012 -0.00057 -0.00442 -0.00206 141 19 O 1S -0.00040 0.00740 0.06977 -0.02366 -0.01385 142 2S 0.00086 -0.01624 -0.16286 0.05591 0.03065 143 2PX -0.01218 0.01777 -0.10119 -0.18278 -0.10694 144 2PY -0.00340 0.00706 -0.08530 -0.05077 -0.02947 145 2PZ 0.00147 -0.00513 0.04045 0.12313 0.06175 146 3S 0.00176 -0.02376 -0.21440 0.06861 0.05015 147 3PX -0.00513 0.00621 -0.04072 -0.08561 -0.04713 148 3PY -0.00170 0.00426 -0.04645 -0.02025 -0.01408 149 3PZ -0.00045 -0.00186 0.01494 0.06010 0.02623 150 4XX -0.00036 0.00108 0.00066 -0.00273 -0.00227 151 4YY 0.00037 -0.00002 0.00964 0.00355 0.00125 152 4ZZ -0.00016 0.00088 -0.00013 -0.00463 -0.00292 153 4XY 0.00100 -0.00056 0.00459 0.00758 0.00415 154 4XZ -0.00018 -0.00028 -0.00005 0.00574 0.00243 155 4YZ -0.00006 0.00012 0.00058 -0.00442 -0.00206 156 20 C 1S 0.00173 -0.01291 -0.06744 0.08870 0.04483 157 2S -0.00362 0.02431 0.13627 -0.18331 -0.09095 158 2PX 0.00412 0.01292 0.08221 0.01901 0.01229 159 2PY 0.00113 0.01631 -0.14871 -0.12265 -0.06152 160 2PZ -0.00958 0.00039 -0.09436 0.01957 -0.00099 161 3S -0.00388 0.03256 0.12089 -0.17209 -0.10152 162 3PX 0.00273 0.00415 0.02110 -0.01076 0.00588 163 3PY -0.00055 -0.00231 -0.02742 -0.02805 -0.01126 164 3PZ -0.00227 0.00541 -0.02663 0.01792 -0.00345 165 4XX 0.00085 -0.00050 -0.01164 0.00358 0.00223 166 4YY -0.00005 -0.00106 0.00676 0.00671 0.00338 167 4ZZ -0.00072 -0.00001 -0.00619 -0.00038 -0.00093 168 4XY 0.00031 0.00114 0.00834 0.00291 0.00202 169 4XZ -0.00024 0.00031 0.00654 0.00768 0.00381 170 4YZ -0.00009 -0.00037 -0.00738 0.00400 0.00079 171 21 H 1S 0.00350 0.01587 0.05609 -0.11148 -0.04941 172 2S 0.00438 0.00904 0.01647 -0.04732 -0.01841 173 22 C 1S 0.00173 0.01291 -0.06742 -0.08871 -0.04482 174 2S -0.00363 -0.02431 0.13622 0.18333 0.09093 175 2PX 0.00412 -0.01291 0.08223 -0.01899 -0.01229 176 2PY -0.00113 0.01632 0.14874 -0.12264 -0.06154 177 2PZ -0.00958 -0.00039 -0.09435 -0.01958 0.00099 178 3S -0.00389 -0.03256 0.12084 0.17210 0.10151 179 3PX 0.00272 -0.00414 0.02111 0.01077 -0.00587 180 3PY 0.00055 -0.00231 0.02742 -0.02805 -0.01126 181 3PZ -0.00227 -0.00542 -0.02662 -0.01792 0.00346 182 4XX 0.00085 0.00050 -0.01165 -0.00358 -0.00223 183 4YY -0.00005 0.00106 0.00676 -0.00671 -0.00338 184 4ZZ -0.00072 0.00001 -0.00619 0.00037 0.00093 185 4XY -0.00031 0.00114 -0.00834 0.00291 0.00202 186 4XZ -0.00024 -0.00031 0.00654 -0.00768 -0.00381 187 4YZ 0.00009 -0.00037 0.00738 0.00401 0.00079 188 23 H 1S 0.00349 -0.01587 0.05606 0.11149 0.04940 189 2S 0.00438 -0.00904 0.01646 0.04733 0.01841 21 22 23 24 25 O O O O O Eigenvalues -- -0.58530 -0.52880 -0.50067 -0.49469 -0.47084 1 1 C 1S -0.10190 0.01258 0.00927 0.00853 -0.05986 2 2S 0.20613 -0.02571 -0.01813 -0.01988 0.12490 3 2PX -0.00490 -0.01668 -0.03678 0.02444 -0.01423 4 2PY -0.07417 -0.02937 -0.01528 0.20214 -0.11460 5 2PZ -0.00522 -0.01583 -0.02813 0.00683 -0.07699 6 3S 0.19023 -0.02821 -0.02650 -0.02165 0.13289 7 3PX -0.00391 -0.01203 -0.01482 0.00525 -0.00405 8 3PY -0.03168 -0.01518 -0.01008 0.08185 -0.04979 9 3PZ -0.01128 -0.00518 -0.00890 -0.00107 -0.04248 10 4XX -0.00824 0.00105 0.00208 0.00014 -0.00658 11 4YY 0.00398 -0.00035 0.00028 -0.00246 0.01070 12 4ZZ -0.00814 0.00227 0.00144 -0.00172 -0.01136 13 4XY 0.00177 -0.00014 -0.00179 0.00068 0.00208 14 4XZ 0.00022 0.00117 0.00057 0.00175 0.00372 15 4YZ -0.00058 -0.00018 -0.00157 0.00197 -0.00131 16 2 H 1S 0.11594 0.00614 0.00304 -0.11394 0.12717 17 2S 0.05033 0.00714 0.00332 -0.06907 0.07882 18 3 C 1S 0.05846 -0.01090 0.00235 0.00660 0.06596 19 2S -0.11866 0.02267 -0.00933 -0.01361 -0.13624 20 2PX 0.03661 -0.02237 -0.04195 0.07606 0.03238 21 2PY -0.13441 0.00830 -0.00184 0.11880 0.07722 22 2PZ -0.11859 0.05577 0.02872 -0.16569 -0.08022 23 3S -0.10308 0.02504 0.00650 -0.02696 -0.13748 24 3PX 0.01229 -0.00563 -0.02135 0.02402 0.01681 25 3PY -0.03057 0.00052 0.00088 0.03597 0.02319 26 3PZ -0.03833 0.01641 0.00089 -0.05351 -0.04403 27 4XX 0.00366 -0.00084 0.00057 -0.00135 0.00217 28 4YY -0.00402 0.00138 -0.00071 -0.00242 0.00884 29 4ZZ 0.00655 -0.00074 0.00002 -0.00106 -0.00152 30 4XY -0.00205 0.00071 -0.00017 -0.00033 -0.00428 31 4XZ 0.00165 -0.00084 0.00177 0.00235 0.00539 32 4YZ 0.00623 -0.00036 -0.00056 -0.00215 0.01050 33 4 C 1S 0.05845 -0.01090 0.00234 0.00660 -0.06596 34 2S -0.11866 0.02267 -0.00931 -0.01362 0.13624 35 2PX 0.03663 -0.02237 -0.04195 0.07603 -0.03238 36 2PY 0.13438 -0.00829 0.00186 -0.11886 0.07720 37 2PZ -0.11862 0.05577 0.02872 -0.16566 0.08019 38 3S -0.10307 0.02505 0.00650 -0.02696 0.13748 39 3PX 0.01229 -0.00564 -0.02135 0.02401 -0.01681 40 3PY 0.03056 -0.00052 -0.00087 -0.03600 0.02319 41 3PZ -0.03833 0.01641 0.00090 -0.05351 0.04403 42 4XX 0.00366 -0.00084 0.00057 -0.00135 -0.00217 43 4YY -0.00402 0.00138 -0.00071 -0.00242 -0.00884 44 4ZZ 0.00655 -0.00074 0.00002 -0.00106 0.00152 45 4XY 0.00205 -0.00071 0.00017 0.00033 -0.00428 46 4XZ 0.00165 -0.00084 0.00177 0.00235 -0.00539 47 4YZ -0.00623 0.00036 0.00056 0.00215 0.01050 48 5 C 1S -0.10190 0.01259 0.00928 0.00853 0.05985 49 2S 0.20613 -0.02572 -0.01814 -0.01987 -0.12489 50 2PX -0.00489 -0.01669 -0.03678 0.02442 0.01419 51 2PY 0.07417 0.02936 0.01526 -0.20213 -0.11461 52 2PZ -0.00523 -0.01584 -0.02812 0.00687 0.07697 53 3S 0.19023 -0.02822 -0.02650 -0.02165 -0.13288 54 3PX -0.00390 -0.01203 -0.01482 0.00524 0.00404 55 3PY 0.03168 0.01518 0.01007 -0.08185 -0.04979 56 3PZ -0.01128 -0.00518 -0.00890 -0.00106 0.04248 57 4XX -0.00824 0.00105 0.00208 0.00014 0.00657 58 4YY 0.00398 -0.00035 0.00028 -0.00246 -0.01070 59 4ZZ -0.00814 0.00227 0.00144 -0.00172 0.01136 60 4XY -0.00177 0.00014 0.00179 -0.00068 0.00208 61 4XZ 0.00022 0.00117 0.00057 0.00175 -0.00372 62 4YZ 0.00057 0.00018 0.00157 -0.00197 -0.00130 63 6 H 1S 0.11594 0.00614 0.00302 -0.11393 -0.12718 64 2S 0.05033 0.00713 0.00331 -0.06907 -0.07882 65 7 C 1S 0.04070 -0.00054 -0.00047 0.00253 0.04568 66 2S -0.08231 0.00016 0.00105 -0.00468 -0.09251 67 2PX -0.08042 -0.00160 -0.02415 -0.06514 -0.09599 68 2PY -0.07814 -0.00870 -0.00004 0.09214 0.03431 69 2PZ 0.07206 -0.04597 -0.05556 0.09589 0.05646 70 3S -0.08200 0.00458 0.00440 -0.01096 -0.12495 71 3PX -0.02709 -0.00453 -0.01238 -0.02438 -0.04126 72 3PY -0.02368 -0.00287 -0.00031 0.03841 0.01622 73 3PZ 0.02414 -0.01340 -0.02142 0.03973 0.02432 74 4XX 0.00245 -0.00037 -0.00037 -0.00148 -0.00162 75 4YY -0.00227 -0.00009 0.00018 -0.00060 0.00757 76 4ZZ 0.00247 0.00067 0.00084 -0.00205 -0.00237 77 4XY 0.00348 0.00053 0.00023 -0.00269 0.00844 78 4XZ -0.00679 0.00193 0.00111 -0.00537 -0.00582 79 4YZ -0.00369 0.00018 0.00057 0.00210 -0.00562 80 8 H 1S -0.04273 0.02717 0.03104 -0.06041 -0.06683 81 2S -0.02045 0.02294 0.02212 -0.03981 -0.03626 82 9 H 1S -0.04628 -0.00435 -0.01781 -0.03886 -0.08959 83 2S -0.02120 -0.00130 -0.01087 -0.02751 -0.05314 84 10 C 1S 0.04070 -0.00055 -0.00047 0.00253 -0.04567 85 2S -0.08232 0.00016 0.00105 -0.00467 0.09251 86 2PX -0.08041 -0.00161 -0.02415 -0.06515 0.09583 87 2PY 0.07816 0.00868 0.00001 -0.09210 0.03427 88 2PZ 0.07204 -0.04598 -0.05556 0.09592 -0.05660 89 3S -0.08200 0.00458 0.00441 -0.01097 0.12495 90 3PX -0.02709 -0.00453 -0.01237 -0.02438 0.04119 91 3PY 0.02369 0.00287 0.00030 -0.03839 0.01620 92 3PZ 0.02413 -0.01340 -0.02142 0.03973 -0.02439 93 4XX 0.00245 -0.00037 -0.00037 -0.00149 0.00161 94 4YY -0.00226 -0.00009 0.00018 -0.00060 -0.00757 95 4ZZ 0.00247 0.00067 0.00084 -0.00205 0.00237 96 4XY -0.00348 -0.00053 -0.00023 0.00268 0.00844 97 4XZ -0.00679 0.00193 0.00111 -0.00538 0.00581 98 4YZ 0.00370 -0.00018 -0.00057 -0.00210 -0.00562 99 11 H 1S -0.04273 0.02717 0.03105 -0.06039 0.06690 100 2S -0.02046 0.02295 0.02212 -0.03980 0.03630 101 12 H 1S -0.04629 -0.00435 -0.01781 -0.03888 0.08950 102 2S -0.02120 -0.00130 -0.01087 -0.02752 0.05307 103 13 H 1S -0.06479 0.03302 0.01751 -0.11824 -0.12808 104 2S -0.02650 0.02056 0.01782 -0.07924 -0.07734 105 14 H 1S -0.06479 0.03302 0.01752 -0.11824 0.12807 106 2S -0.02650 0.02056 0.01782 -0.07923 0.07732 107 15 C 1S -0.00169 -0.00799 0.00616 0.00293 0.00000 108 2S 0.00472 0.01625 -0.01170 -0.00568 -0.00001 109 2PX -0.01516 -0.20376 0.11759 -0.04158 0.00003 110 2PY 0.00001 -0.00001 -0.00004 -0.00001 -0.09020 111 2PZ 0.01695 0.04304 0.34137 0.05971 -0.00010 112 3S 0.00453 0.03588 -0.02019 -0.00546 -0.00001 113 3PX -0.00585 -0.06427 0.04597 -0.01733 0.00001 114 3PY 0.00000 -0.00001 -0.00002 -0.00001 -0.03621 115 3PZ 0.00686 0.01506 0.14606 0.02868 -0.00004 116 4XX -0.00153 -0.01014 -0.00514 -0.00337 0.00000 117 4YY 0.00064 -0.00082 0.00162 0.00071 0.00001 118 4ZZ 0.00033 0.00858 0.00264 0.00255 -0.00001 119 4XY 0.00000 0.00000 0.00000 0.00000 -0.00457 120 4XZ 0.00153 0.01016 -0.00346 0.00243 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00103 122 16 H 1S 0.00258 0.07562 -0.15175 -0.00255 0.00001 123 2S 0.00192 0.05462 -0.09216 0.00223 0.00000 124 17 H 1S 0.00991 0.05256 0.14688 0.03190 -0.00006 125 2S 0.00326 0.03540 0.09046 0.01693 -0.00005 126 18 O 1S -0.00714 -0.03100 -0.01202 -0.01353 0.00506 127 2S 0.01759 0.07135 0.02258 0.03027 -0.01042 128 2PX -0.00051 -0.02473 0.07643 0.00496 -0.09821 129 2PY -0.02708 -0.20565 -0.02750 -0.06724 0.01477 130 2PZ 0.01271 -0.03919 0.21124 0.02031 0.04797 131 3S 0.01960 0.10269 0.05793 0.05108 -0.02822 132 3PX -0.00318 -0.02181 0.04772 -0.00035 -0.05229 133 3PY -0.01600 -0.12146 -0.01151 -0.03847 0.00482 134 3PZ 0.00771 -0.01899 0.11920 0.01120 0.02383 135 4XX 0.00185 0.00787 0.00095 0.00238 0.00099 136 4YY -0.00183 -0.01783 -0.00217 -0.00563 0.00138 137 4ZZ 0.00042 0.00773 -0.00411 0.00093 0.00027 138 4XY -0.00171 -0.00926 0.00574 -0.00110 -0.00433 139 4XZ -0.00005 -0.00311 -0.00350 -0.00141 0.00056 140 4YZ 0.00200 0.00442 0.01510 0.00349 0.00187 141 19 O 1S -0.00714 -0.03099 -0.01202 -0.01353 -0.00506 142 2S 0.01760 0.07135 0.02257 0.03027 0.01043 143 2PX -0.00052 -0.02468 0.07646 0.00499 0.09813 144 2PY 0.02708 0.20563 0.02748 0.06722 0.01472 145 2PZ 0.01271 -0.03919 0.21117 0.02030 -0.04798 146 3S 0.01961 0.10269 0.05793 0.05107 0.02823 147 3PX -0.00319 -0.02178 0.04774 -0.00033 0.05225 148 3PY 0.01600 0.12145 0.01150 0.03846 0.00479 149 3PZ 0.00771 -0.01899 0.11916 0.01120 -0.02384 150 4XX 0.00184 0.00787 0.00095 0.00237 -0.00100 151 4YY -0.00183 -0.01783 -0.00217 -0.00563 -0.00138 152 4ZZ 0.00041 0.00773 -0.00411 0.00093 -0.00028 153 4XY 0.00171 0.00925 -0.00574 0.00110 -0.00433 154 4XZ -0.00005 -0.00311 -0.00350 -0.00141 -0.00055 155 4YZ -0.00200 -0.00442 -0.01509 -0.00349 0.00187 156 20 C 1S 0.00881 -0.00678 -0.00869 -0.00118 0.00727 157 2S -0.01986 0.01227 0.01792 0.00210 -0.01257 158 2PX 0.02566 0.05773 0.10465 0.03580 -0.06155 159 2PY 0.04657 0.21743 -0.01424 0.03980 -0.01433 160 2PZ 0.00648 -0.13482 0.04020 -0.00952 0.05798 161 3S -0.00693 0.03720 0.02142 0.00964 -0.02719 162 3PX 0.00770 0.01421 0.04872 0.01170 -0.01896 163 3PY 0.01443 0.06584 -0.00113 0.01151 -0.00623 164 3PZ 0.00647 -0.04205 0.02312 -0.00171 0.00902 165 4XX 0.00114 -0.00187 -0.01051 -0.00124 0.00206 166 4YY -0.00083 0.00059 0.00177 -0.00001 -0.00143 167 4ZZ 0.00139 0.00466 0.00661 0.00176 -0.00026 168 4XY -0.00099 -0.00714 -0.00139 -0.00409 -0.00666 169 4XZ 0.00105 0.00106 -0.00002 0.00121 -0.00358 170 4YZ 0.00077 0.00165 -0.00162 -0.00002 0.00633 171 21 H 1S 0.00733 0.12868 0.00788 0.01868 -0.05127 172 2S 0.00510 0.08379 0.00862 0.00894 -0.04019 173 22 C 1S 0.00880 -0.00677 -0.00869 -0.00118 -0.00726 174 2S -0.01985 0.01226 0.01791 0.00210 0.01254 175 2PX 0.02565 0.05776 0.10467 0.03581 0.06160 176 2PY -0.04658 -0.21743 0.01424 -0.03980 -0.01431 177 2PZ 0.00648 -0.13483 0.04019 -0.00954 -0.05797 178 3S -0.00692 0.03719 0.02143 0.00965 0.02715 179 3PX 0.00770 0.01421 0.04872 0.01170 0.01897 180 3PY -0.01443 -0.06585 0.00114 -0.01151 -0.00622 181 3PZ 0.00647 -0.04205 0.02313 -0.00172 -0.00902 182 4XX 0.00114 -0.00186 -0.01051 -0.00124 -0.00206 183 4YY -0.00083 0.00060 0.00177 -0.00001 0.00143 184 4ZZ 0.00139 0.00465 0.00661 0.00176 0.00026 185 4XY 0.00099 0.00713 0.00138 0.00408 -0.00666 186 4XZ 0.00105 0.00106 -0.00002 0.00121 0.00358 187 4YZ -0.00077 -0.00165 0.00162 0.00003 0.00633 188 23 H 1S 0.00734 0.12869 0.00790 0.01870 0.05127 189 2S 0.00510 0.08380 0.00863 0.00894 0.04019 26 27 28 29 30 O O O O O Eigenvalues -- -0.45309 -0.45144 -0.43989 -0.40847 -0.39752 1 1 C 1S 0.00332 0.02705 -0.00010 0.00108 -0.02666 2 2S -0.00561 -0.05463 0.00168 -0.00168 0.06290 3 2PX 0.02758 -0.02374 0.05386 -0.14844 0.07352 4 2PY -0.02382 0.03895 -0.01060 0.03118 0.26786 5 2PZ 0.07845 0.01334 0.02383 0.23026 0.06603 6 3S -0.01457 -0.07824 -0.00693 -0.01373 0.08740 7 3PX 0.01388 -0.00668 0.02309 -0.05359 0.02931 8 3PY -0.01524 0.00837 -0.01334 0.00548 0.07494 9 3PZ 0.03217 -0.00696 0.01204 0.07457 0.03259 10 4XX 0.00548 0.00124 0.00108 -0.00397 0.00213 11 4YY -0.00118 -0.00413 -0.00074 -0.00235 -0.01220 12 4ZZ -0.00335 0.00632 -0.00121 0.00492 0.00201 13 4XY 0.00146 -0.00120 0.00204 -0.00381 0.00061 14 4XZ 0.00088 0.00060 0.00109 0.00210 -0.00072 15 4YZ 0.00202 -0.00008 0.00107 0.00380 0.00285 16 2 H 1S 0.00538 -0.04742 0.00171 -0.01722 -0.14877 17 2S 0.00406 -0.03228 -0.00269 -0.01648 -0.15129 18 3 C 1S 0.00270 -0.02759 -0.00239 -0.00474 -0.00868 19 2S -0.00847 0.05879 0.00483 0.00977 0.02299 20 2PX 0.02558 -0.02536 0.03927 0.00432 0.08809 21 2PY -0.06119 -0.03379 -0.00961 -0.19373 0.01381 22 2PZ -0.00847 0.04835 0.01796 -0.17665 -0.17989 23 3S -0.00219 0.06822 0.00677 0.01263 0.02900 24 3PX 0.01169 -0.00262 0.02088 -0.00358 0.02638 25 3PY -0.01735 -0.01956 -0.00208 -0.07023 0.03521 26 3PZ -0.00445 0.01266 0.00707 -0.06669 -0.03025 27 4XX 0.00169 -0.00124 0.00048 -0.00202 -0.00013 28 4YY -0.00107 -0.00304 0.00031 -0.00312 -0.00825 29 4ZZ -0.00047 0.00162 -0.00092 0.00348 0.00318 30 4XY 0.00027 0.00283 0.00067 -0.00043 -0.00635 31 4XZ -0.00142 -0.00227 -0.00273 0.00258 -0.00098 32 4YZ 0.00133 -0.00533 0.00071 0.00129 0.01036 33 4 C 1S 0.00257 0.02760 -0.00241 -0.00474 0.00868 34 2S -0.00819 -0.05882 0.00487 0.00977 -0.02298 35 2PX 0.02548 0.02543 0.03925 0.00436 -0.08806 36 2PY 0.06135 -0.03357 0.00964 0.19368 0.01386 37 2PZ -0.00826 -0.04836 0.01801 -0.17672 0.17985 38 3S -0.00187 -0.06823 0.00683 0.01262 -0.02899 39 3PX 0.01167 0.00265 0.02087 -0.00357 -0.02637 40 3PY 0.01743 -0.01950 0.00209 0.07021 0.03523 41 3PZ -0.00438 -0.01266 0.00708 -0.06671 0.03023 42 4XX 0.00169 0.00125 0.00048 -0.00201 0.00013 43 4YY -0.00108 0.00304 0.00031 -0.00312 0.00826 44 4ZZ -0.00046 -0.00162 -0.00092 0.00348 -0.00319 45 4XY -0.00029 0.00283 -0.00068 0.00043 -0.00635 46 4XZ -0.00143 0.00227 -0.00274 0.00258 0.00098 47 4YZ -0.00130 -0.00534 -0.00071 -0.00129 0.01035 48 5 C 1S 0.00345 -0.02704 -0.00007 0.00108 0.02666 49 2S -0.00588 0.05461 0.00164 -0.00167 -0.06291 50 2PX 0.02754 0.02383 0.05386 -0.14841 -0.07352 51 2PY 0.02363 0.03903 0.01060 -0.03113 0.26785 52 2PZ 0.07853 -0.01308 0.02383 0.23030 -0.06605 53 3S -0.01493 0.07818 -0.00701 -0.01372 -0.08741 54 3PX 0.01388 0.00673 0.02309 -0.05357 -0.02931 55 3PY 0.01519 0.00843 0.01335 -0.00546 0.07494 56 3PZ 0.03217 0.00707 0.01203 0.07458 -0.03259 57 4XX 0.00549 -0.00122 0.00108 -0.00397 -0.00213 58 4YY -0.00121 0.00413 -0.00074 -0.00235 0.01220 59 4ZZ -0.00332 -0.00633 -0.00121 0.00492 -0.00201 60 4XY -0.00146 -0.00121 -0.00204 0.00381 0.00061 61 4XZ 0.00088 -0.00059 0.00109 0.00210 0.00072 62 4YZ -0.00202 -0.00009 -0.00107 -0.00380 0.00285 63 6 H 1S 0.00514 0.04744 0.00169 -0.01724 0.14877 64 2S 0.00390 0.03229 -0.00270 -0.01649 0.15129 65 7 C 1S -0.00076 -0.00722 0.00409 0.00367 -0.00875 66 2S 0.00127 0.01264 -0.00955 -0.00881 0.01489 67 2PX 0.20966 0.00689 0.09186 0.11207 -0.02583 68 2PY 0.00041 -0.00189 -0.02188 0.13293 0.01531 69 2PZ 0.13931 -0.05243 0.10838 -0.16396 0.14473 70 3S 0.00470 0.02627 -0.00950 -0.02054 0.06316 71 3PX 0.09157 -0.00701 0.03529 0.04793 -0.00820 72 3PY -0.00053 0.00938 -0.00666 0.06655 0.03969 73 3PZ 0.06152 -0.01876 0.05196 -0.07197 0.06735 74 4XX 0.00866 -0.00045 0.00514 -0.00223 0.00291 75 4YY 0.00005 -0.00202 -0.00104 0.00154 -0.00511 76 4ZZ -0.00720 0.00098 -0.00403 0.00299 0.00020 77 4XY -0.00157 -0.00106 -0.00049 -0.00198 -0.00143 78 4XZ 0.00239 0.00245 0.00065 0.00408 -0.00623 79 4YZ -0.00202 0.00436 -0.00163 0.00189 -0.00696 80 8 H 1S -0.09812 0.04044 -0.06514 0.05053 -0.07711 81 2S -0.07769 0.03779 -0.04257 0.04872 -0.06552 82 9 H 1S 0.13163 0.00359 0.06571 0.00961 0.01170 83 2S 0.09845 0.00549 0.05389 0.01196 0.00674 84 10 C 1S -0.00081 0.00722 0.00408 0.00367 0.00875 85 2S 0.00138 -0.01264 -0.00953 -0.00881 -0.01490 86 2PX 0.20979 -0.00615 0.09189 0.11206 0.02583 87 2PY -0.00031 -0.00188 0.02194 -0.13300 0.01533 88 2PZ 0.13909 0.05292 0.10832 -0.16390 -0.14481 89 3S 0.00488 -0.02626 -0.00948 -0.02054 -0.06318 90 3PX 0.09158 0.00733 0.03530 0.04792 0.00820 91 3PY 0.00055 0.00938 0.00669 -0.06659 0.03970 92 3PZ 0.06143 0.01897 0.05194 -0.07194 -0.06740 93 4XX 0.00866 0.00048 0.00514 -0.00223 -0.00290 94 4YY 0.00004 0.00202 -0.00104 0.00154 0.00510 95 4ZZ -0.00720 -0.00101 -0.00403 0.00299 -0.00019 96 4XY 0.00158 -0.00105 0.00049 0.00198 -0.00143 97 4XZ 0.00240 -0.00244 0.00065 0.00408 0.00623 98 4YZ 0.00200 0.00437 0.00162 -0.00189 -0.00696 99 11 H 1S -0.09796 -0.04078 -0.06511 0.05051 0.07716 100 2S -0.07756 -0.03807 -0.04253 0.04871 0.06556 101 12 H 1S 0.13172 -0.00313 0.06571 0.00962 -0.01167 102 2S 0.09851 -0.00514 0.05389 0.01197 -0.00671 103 13 H 1S 0.00441 0.06596 0.00438 -0.02099 -0.10618 104 2S 0.00657 0.04510 0.00458 -0.02018 -0.10362 105 14 H 1S 0.00472 -0.06593 0.00444 -0.02100 0.10615 106 2S 0.00677 -0.04507 0.00463 -0.02019 0.10359 107 15 C 1S -0.01423 -0.00002 0.02213 0.00481 0.00000 108 2S 0.02955 0.00004 -0.04355 -0.01005 0.00000 109 2PX -0.14653 -0.00018 0.26767 0.01861 -0.00002 110 2PY 0.00028 -0.19258 0.00001 0.00001 -0.03018 111 2PZ 0.16279 0.00020 -0.02319 -0.04745 0.00000 112 3S 0.03601 0.00004 -0.06235 -0.01052 0.00000 113 3PX -0.05679 -0.00007 0.09989 0.00635 -0.00001 114 3PY 0.00011 -0.08482 0.00002 0.00001 -0.00597 115 3PZ 0.06678 0.00009 -0.00883 -0.01646 0.00000 116 4XX 0.00216 0.00000 -0.01171 -0.00167 0.00000 117 4YY -0.01758 -0.00002 0.02779 0.00656 0.00000 118 4ZZ 0.01538 0.00002 -0.01590 -0.00455 0.00000 119 4XY 0.00001 -0.00857 0.00000 0.00000 -0.00155 120 4XZ 0.00030 0.00000 -0.00579 0.00232 0.00000 121 4YZ -0.00001 0.00421 0.00000 0.00000 0.00341 122 16 H 1S 0.03421 0.00004 -0.14779 0.00072 0.00001 123 2S 0.02394 0.00003 -0.10846 0.00332 0.00001 124 17 H 1S 0.12956 0.00016 -0.08186 -0.03916 0.00000 125 2S 0.09073 0.00011 -0.05733 -0.03256 0.00000 126 18 O 1S 0.01024 0.01718 -0.01852 -0.00591 0.00589 127 2S -0.02371 -0.03784 0.04254 0.01225 -0.00926 128 2PX 0.12947 -0.22457 -0.19746 -0.04913 -0.02976 129 2PY -0.05497 0.03578 0.03818 -0.01560 0.03586 130 2PZ -0.02746 0.06185 0.09749 0.02818 -0.03723 131 3S -0.04555 -0.08343 0.07697 0.02609 -0.03740 132 3PX 0.06870 -0.11863 -0.10829 -0.02768 -0.02346 133 3PY -0.02781 0.01190 0.01586 -0.01337 0.01958 134 3PZ -0.00903 0.02660 0.05154 0.01715 -0.02472 135 4XX 0.00430 0.00124 -0.00751 -0.00016 0.00020 136 4YY -0.00404 0.00196 0.00337 -0.00143 0.00256 137 4ZZ 0.00296 0.00340 -0.00022 -0.00108 0.00230 138 4XY 0.00540 -0.00936 -0.00787 -0.00224 -0.00096 139 4XZ -0.00456 0.00007 0.00245 0.00178 -0.00047 140 4YZ 0.00088 0.00241 0.00407 0.00080 -0.00167 141 19 O 1S 0.01030 -0.01715 -0.01852 -0.00591 -0.00589 142 2S -0.02384 0.03778 0.04255 0.01225 0.00926 143 2PX 0.12885 0.22489 -0.19757 -0.04918 0.02979 144 2PY 0.05482 0.03591 -0.03813 0.01561 0.03586 145 2PZ -0.02733 -0.06189 0.09751 0.02820 0.03724 146 3S -0.04583 0.08330 0.07700 0.02608 0.03740 147 3PX 0.06837 0.11880 -0.10835 -0.02770 0.02348 148 3PY 0.02776 0.01197 -0.01584 0.01337 0.01958 149 3PZ -0.00898 -0.02660 0.05155 0.01716 0.02472 150 4XX 0.00430 -0.00123 -0.00751 -0.00016 -0.00019 151 4YY -0.00403 -0.00197 0.00337 -0.00143 -0.00256 152 4ZZ 0.00298 -0.00339 -0.00022 -0.00108 -0.00230 153 4XY -0.00538 -0.00937 0.00788 0.00225 -0.00096 154 4XZ -0.00456 -0.00008 0.00245 0.00178 0.00047 155 4YZ -0.00088 0.00240 -0.00407 -0.00080 -0.00167 156 20 C 1S -0.01982 0.03904 0.00120 0.00036 0.01173 157 2S 0.04502 -0.07664 -0.00593 -0.00409 -0.01812 158 2PX -0.06100 -0.11936 0.07444 0.03508 0.00410 159 2PY 0.00037 -0.06446 -0.00051 -0.01624 -0.00908 160 2PZ 0.05011 0.19276 -0.20316 -0.02444 0.02228 161 3S 0.05343 -0.13093 -0.00424 0.00472 -0.08514 162 3PX -0.02728 -0.03241 0.01622 0.01109 0.00799 163 3PY 0.00923 0.00144 -0.00218 -0.00684 0.02886 164 3PZ 0.01703 0.05476 -0.07790 -0.00590 0.00030 165 4XX -0.00565 0.00749 -0.00364 -0.00229 -0.00063 166 4YY 0.00143 -0.00156 0.00209 0.00056 0.00204 167 4ZZ -0.00053 -0.00159 0.00341 0.00105 0.00098 168 4XY -0.00288 -0.01267 0.00595 -0.00016 0.00031 169 4XZ -0.00215 -0.00509 0.00268 0.00240 0.00030 170 4YZ 0.00244 0.02117 -0.00408 -0.00023 0.00355 171 21 H 1S -0.01736 -0.17741 0.09703 0.00891 -0.02031 172 2S -0.02805 -0.13973 0.07207 0.00586 -0.01264 173 22 C 1S -0.01969 -0.03911 0.00120 0.00037 -0.01173 174 2S 0.04477 0.07680 -0.00593 -0.00410 0.01812 175 2PX -0.06133 0.11927 0.07443 0.03505 -0.00409 176 2PY -0.00017 -0.06445 0.00051 0.01625 -0.00907 177 2PZ 0.05067 -0.19263 -0.20307 -0.02440 -0.02225 178 3S 0.05301 0.13112 -0.00424 0.00471 0.08514 179 3PX -0.02737 0.03236 0.01623 0.01109 -0.00799 180 3PY -0.00925 0.00142 0.00219 0.00684 0.02887 181 3PZ 0.01719 -0.05471 -0.07788 -0.00589 -0.00029 182 4XX -0.00563 -0.00751 -0.00364 -0.00229 0.00063 183 4YY 0.00143 0.00156 0.00209 0.00056 -0.00204 184 4ZZ -0.00053 0.00159 0.00341 0.00105 -0.00098 185 4XY 0.00292 -0.01267 -0.00595 0.00017 0.00031 186 4XZ -0.00216 0.00508 0.00267 0.00240 -0.00031 187 4YZ -0.00251 0.02116 0.00407 0.00022 0.00355 188 23 H 1S -0.01789 0.17739 0.09697 0.00888 0.02029 189 2S -0.02847 0.13967 0.07202 0.00583 0.01263 31 32 33 34 35 O O O O O Eigenvalues -- -0.38848 -0.37952 -0.36269 -0.35121 -0.34582 1 1 C 1S -0.00041 0.00306 -0.00569 -0.00694 -0.00639 2 2S 0.00153 -0.00762 0.01715 0.01698 0.01795 3 2PX 0.01290 -0.01469 -0.06013 -0.02597 0.10674 4 2PY 0.02942 -0.03154 0.12609 0.03711 0.02179 5 2PZ -0.03664 -0.02873 -0.04281 -0.03909 0.07077 6 3S 0.00563 -0.00985 -0.02464 0.02035 0.00485 7 3PX -0.01382 -0.00445 -0.05209 -0.01224 0.05845 8 3PY 0.01082 0.00059 0.01707 0.00498 0.00418 9 3PZ 0.01708 -0.01242 -0.03425 -0.03629 0.05148 10 4XX 0.00088 0.00260 -0.00103 -0.00418 -0.00645 11 4YY -0.00270 0.00228 -0.00597 -0.00112 -0.00453 12 4ZZ 0.00053 -0.00269 0.00611 0.00420 0.00654 13 4XY 0.00422 -0.00450 -0.00171 -0.00076 0.00246 14 4XZ -0.00120 -0.00003 -0.00078 -0.00186 -0.00081 15 4YZ -0.01047 0.00385 -0.00075 -0.00121 0.00122 16 2 H 1S -0.02110 0.01894 -0.07139 -0.01554 -0.02344 17 2S -0.02028 0.02651 -0.07455 -0.03199 -0.02579 18 3 C 1S 0.01887 -0.00413 -0.00775 -0.00531 -0.00793 19 2S -0.04386 0.00809 0.00949 0.01311 0.01960 20 2PX -0.07043 -0.00822 -0.01643 -0.01412 0.12817 21 2PY -0.18935 0.11929 0.00625 -0.00268 -0.08254 22 2PZ 0.12422 -0.03034 -0.05109 -0.00121 0.01032 23 3S -0.06864 0.01606 0.08488 0.02833 0.00544 24 3PX -0.02685 -0.01341 -0.00883 0.00307 0.07370 25 3PY -0.05034 0.03665 0.02489 -0.00252 -0.02836 26 3PZ 0.04609 -0.01358 -0.05041 -0.00502 0.01504 27 4XX 0.00332 -0.00156 -0.00136 -0.00070 0.00004 28 4YY -0.00574 0.00241 -0.00511 -0.00115 -0.00060 29 4ZZ 0.00860 -0.00450 0.00298 0.00221 -0.00022 30 4XY 0.00132 -0.00129 0.00157 0.00125 0.00261 31 4XZ -0.00520 0.00400 0.00151 0.00003 -0.00542 32 4YZ -0.00236 0.00049 0.00160 -0.00081 0.00108 33 4 C 1S 0.01886 -0.00413 0.00775 0.00532 -0.00793 34 2S -0.04386 0.00810 -0.00948 -0.01313 0.01959 35 2PX -0.07042 -0.00825 0.01643 0.01401 0.12820 36 2PY 0.18940 -0.11930 0.00620 -0.00279 0.08251 37 2PZ 0.12421 -0.03036 0.05111 0.00121 0.01024 38 3S -0.06861 0.01612 -0.08489 -0.02834 0.00542 39 3PX -0.02685 -0.01343 0.00884 -0.00314 0.07369 40 3PY 0.05036 -0.03668 0.02488 -0.00256 0.02835 41 3PZ 0.04607 -0.01361 0.05042 0.00500 0.01502 42 4XX 0.00332 -0.00156 0.00136 0.00070 0.00004 43 4YY -0.00574 0.00241 0.00511 0.00115 -0.00060 44 4ZZ 0.00860 -0.00450 -0.00298 -0.00221 -0.00022 45 4XY -0.00132 0.00129 0.00157 0.00126 -0.00261 46 4XZ -0.00520 0.00400 -0.00151 -0.00003 -0.00541 47 4YZ 0.00237 -0.00049 0.00159 -0.00081 -0.00109 48 5 C 1S -0.00040 0.00306 0.00569 0.00694 -0.00639 49 2S 0.00151 -0.00760 -0.01715 -0.01699 0.01793 50 2PX 0.01287 -0.01472 0.06016 0.02590 0.10672 51 2PY -0.02941 0.03142 0.12613 0.03714 -0.02176 52 2PZ -0.03666 -0.02876 0.04274 0.03898 0.07084 53 3S 0.00557 -0.00986 0.02466 -0.02035 0.00485 54 3PX -0.01384 -0.00448 0.05210 0.01221 0.05845 55 3PY -0.01080 -0.00060 0.01706 0.00500 -0.00418 56 3PZ 0.01707 -0.01244 0.03423 0.03623 0.05152 57 4XX 0.00088 0.00260 0.00103 0.00418 -0.00644 58 4YY -0.00270 0.00227 0.00598 0.00113 -0.00453 59 4ZZ 0.00052 -0.00268 -0.00612 -0.00421 0.00654 60 4XY -0.00422 0.00450 -0.00171 -0.00076 -0.00247 61 4XZ -0.00120 -0.00004 0.00078 0.00185 -0.00080 62 4YZ 0.01047 -0.00385 -0.00076 -0.00121 -0.00122 63 6 H 1S -0.02109 0.01887 0.07142 0.01557 -0.02343 64 2S -0.02027 0.02644 0.07459 0.03202 -0.02577 65 7 C 1S -0.01875 0.01128 -0.00689 -0.00207 -0.00178 66 2S 0.04060 -0.02635 0.00956 0.00665 0.00152 67 2PX -0.08385 0.07654 -0.16728 -0.14299 -0.08440 68 2PY 0.19854 -0.13937 0.00467 -0.00120 -0.06109 69 2PZ 0.12412 -0.02468 -0.11379 -0.10280 -0.05867 70 3S 0.07966 -0.03239 0.06563 0.00143 0.01409 71 3PX -0.05122 0.03447 -0.08256 -0.05873 -0.04116 72 3PY 0.08019 -0.06421 0.02462 0.00650 -0.03077 73 3PZ 0.05446 -0.01563 -0.03582 -0.05107 -0.02360 74 4XX -0.00294 0.00628 -0.00588 -0.00631 -0.00833 75 4YY 0.00641 -0.00440 -0.00261 -0.00033 -0.00195 76 4ZZ -0.00881 0.00108 0.00714 0.00654 0.00993 77 4XY -0.00007 -0.00016 0.00960 0.00887 0.00011 78 4XZ -0.00390 0.00251 -0.00326 -0.00189 -0.00152 79 4YZ -0.00093 -0.00023 0.00929 0.00754 0.00010 80 8 H 1S -0.09379 0.02342 0.10131 0.08848 0.06541 81 2S -0.09649 0.01923 0.09991 0.08322 0.06324 82 9 H 1S -0.05302 0.06151 -0.11857 -0.10644 -0.05205 83 2S -0.04640 0.06012 -0.11146 -0.10356 -0.05402 84 10 C 1S -0.01875 0.01127 0.00689 0.00207 -0.00178 85 2S 0.04060 -0.02635 -0.00955 -0.00664 0.00152 86 2PX -0.08389 0.07645 0.16728 0.14306 -0.08423 87 2PY -0.19849 0.13936 0.00468 -0.00125 0.06105 88 2PZ 0.12413 -0.02477 0.11377 0.10285 -0.05859 89 3S 0.07968 -0.03233 -0.06563 -0.00143 0.01410 90 3PX -0.05125 0.03441 0.08256 0.05877 -0.04107 91 3PY -0.08017 0.06418 0.02462 0.00647 0.03076 92 3PZ 0.05448 -0.01566 0.03580 0.05109 -0.02358 93 4XX -0.00295 0.00628 0.00587 0.00632 -0.00833 94 4YY 0.00641 -0.00440 0.00262 0.00034 -0.00195 95 4ZZ -0.00881 0.00108 -0.00715 -0.00656 0.00992 96 4XY 0.00006 0.00016 0.00960 0.00887 -0.00010 97 4XZ -0.00390 0.00250 0.00325 0.00188 -0.00151 98 4YZ 0.00092 0.00023 0.00928 0.00754 -0.00009 99 11 H 1S -0.09372 0.02344 -0.10134 -0.08857 0.06533 100 2S -0.09643 0.01925 -0.09994 -0.08330 0.06315 101 12 H 1S -0.05309 0.06146 0.11855 0.10646 -0.05192 102 2S -0.04646 0.06008 0.11145 0.10358 -0.05390 103 13 H 1S 0.12059 -0.04946 -0.01527 0.01175 0.01046 104 2S 0.11931 -0.04870 -0.00095 0.00444 0.01307 105 14 H 1S 0.12062 -0.04948 0.01526 -0.01176 0.01042 106 2S 0.11935 -0.04870 0.00094 -0.00445 0.01303 107 15 C 1S 0.01610 0.02995 0.00001 -0.00001 0.02288 108 2S -0.04090 -0.07407 -0.00004 0.00002 -0.05582 109 2PX -0.07052 -0.12799 -0.00004 -0.00001 -0.03513 110 2PY 0.00000 0.00001 0.07719 -0.13494 -0.00006 111 2PZ -0.05923 -0.10343 -0.00003 -0.00007 0.20382 112 3S -0.04020 -0.07741 -0.00003 0.00002 -0.07809 113 3PX -0.02302 -0.05227 -0.00002 0.00000 -0.03716 114 3PY 0.00000 0.00000 0.00729 0.00273 -0.00002 115 3PZ -0.02010 -0.02761 -0.00001 -0.00001 0.05909 116 4XX -0.00215 -0.00365 0.00000 0.00000 -0.01380 117 4YY 0.00706 0.01381 0.00001 -0.00001 0.00258 118 4ZZ -0.00453 -0.00872 -0.00001 0.00000 0.01488 119 4XY 0.00000 0.00000 0.00319 -0.01641 0.00000 120 4XZ 0.00715 0.01401 0.00001 0.00000 -0.01270 121 4YZ 0.00000 0.00001 -0.01704 0.01359 0.00001 122 16 H 1S 0.03779 0.06860 0.00002 0.00004 -0.09777 123 2S 0.04370 0.07981 0.00003 0.00004 -0.09747 124 17 H 1S -0.04898 -0.09039 -0.00004 -0.00003 0.12353 125 2S -0.03184 -0.07222 -0.00003 -0.00003 0.13817 126 18 O 1S -0.02071 -0.03799 -0.01960 0.03006 -0.01775 127 2S 0.04030 0.07514 0.03675 -0.06081 0.03507 128 2PX -0.05048 -0.09545 0.08869 0.02281 -0.07144 129 2PY -0.10211 -0.19220 -0.14303 0.33763 -0.12031 130 2PZ 0.04926 0.11001 0.22329 -0.13251 -0.10212 131 3S 0.10020 0.17955 0.09461 -0.10694 0.08843 132 3PX -0.03131 -0.06242 0.06554 0.01548 -0.05535 133 3PY -0.06376 -0.12127 -0.09066 0.22430 -0.07437 134 3PZ 0.02970 0.06848 0.14879 -0.09401 -0.06649 135 4XX 0.00132 0.00310 0.00290 -0.00205 -0.00656 136 4YY -0.00801 -0.01402 -0.00758 0.01586 -0.00857 137 4ZZ -0.00360 -0.00685 -0.00646 0.00015 0.00655 138 4XY -0.00077 -0.00114 0.00273 0.00341 0.00057 139 4XZ 0.00198 0.00374 0.00015 -0.00069 -0.00437 140 4YZ 0.00085 0.00259 0.01085 -0.01030 -0.00482 141 19 O 1S -0.02072 -0.03800 0.01957 -0.03005 -0.01777 142 2S 0.04031 0.07515 -0.03670 0.06079 0.03511 143 2PX -0.05046 -0.09538 -0.08882 -0.02270 -0.07131 144 2PY 0.10212 0.19219 -0.14284 0.33757 0.12047 145 2PZ 0.04937 0.11025 -0.22323 0.13261 -0.10183 146 3S 0.10023 0.17958 -0.09447 0.10688 0.08851 147 3PX -0.03129 -0.06237 -0.06563 -0.01540 -0.05526 148 3PY 0.06377 0.12126 -0.09054 0.22427 0.07447 149 3PZ 0.02977 0.06863 -0.14875 0.09408 -0.06629 150 4XX 0.00132 0.00310 -0.00290 0.00206 -0.00656 151 4YY -0.00801 -0.01402 0.00757 -0.01585 -0.00858 152 4ZZ -0.00360 -0.00686 0.00646 -0.00016 0.00654 153 4XY 0.00077 0.00114 0.00274 0.00340 -0.00057 154 4XZ 0.00198 0.00374 -0.00015 0.00069 -0.00437 155 4YZ -0.00086 -0.00261 0.01085 -0.01030 0.00480 156 20 C 1S -0.00534 -0.01142 -0.01225 0.01538 -0.00448 157 2S 0.01187 0.02437 0.02571 -0.03475 0.01598 158 2PX 0.06320 0.11956 -0.09586 0.08548 -0.14537 159 2PY -0.11721 -0.23051 0.00438 0.02359 -0.18097 160 2PZ 0.02580 0.04964 -0.04143 -0.07334 -0.07949 161 3S 0.02479 0.04559 0.05280 -0.07147 0.00433 162 3PX 0.03415 0.05480 -0.06073 0.00091 -0.08093 163 3PY -0.02753 -0.05936 -0.02004 0.06543 -0.05889 164 3PZ 0.00507 0.02493 -0.02718 -0.00321 -0.06466 165 4XX -0.00330 -0.00955 0.00703 -0.01075 0.00084 166 4YY 0.00438 0.00880 -0.00348 0.01019 0.00549 167 4ZZ -0.00384 -0.00627 -0.00550 0.00161 -0.01066 168 4XY -0.00344 -0.00531 -0.00403 -0.00057 -0.00014 169 4XZ 0.00491 0.00893 -0.00345 0.00606 0.00358 170 4YZ 0.00192 0.00362 -0.00540 -0.00106 0.00793 171 21 H 1S -0.04800 -0.08530 0.01200 0.04001 -0.06524 172 2S -0.05590 -0.08498 0.00471 0.03845 -0.07197 173 22 C 1S -0.00534 -0.01142 0.01224 -0.01538 -0.00448 174 2S 0.01187 0.02437 -0.02568 0.03475 0.01599 175 2PX 0.06315 0.11946 0.09591 -0.08538 -0.14545 176 2PY 0.11721 0.23052 0.00459 0.02347 0.18099 177 2PZ 0.02581 0.04964 0.04146 0.07339 -0.07953 178 3S 0.02481 0.04559 -0.05276 0.07149 0.00436 179 3PX 0.03412 0.05473 0.06075 -0.00086 -0.08096 180 3PY 0.02754 0.05936 -0.01999 0.06539 0.05893 181 3PZ 0.00508 0.02491 0.02719 0.00326 -0.06470 182 4XX -0.00330 -0.00954 -0.00704 0.01075 0.00085 183 4YY 0.00438 0.00880 0.00349 -0.01020 0.00548 184 4ZZ -0.00384 -0.00628 0.00549 -0.00160 -0.01067 185 4XY 0.00344 0.00532 -0.00403 -0.00057 0.00014 186 4XZ 0.00491 0.00892 0.00346 -0.00606 0.00358 187 4YZ -0.00192 -0.00362 -0.00541 -0.00106 -0.00792 188 23 H 1S -0.04801 -0.08532 -0.01207 -0.03997 -0.06527 189 2S -0.05591 -0.08500 -0.00478 -0.03841 -0.07198 36 37 38 39 40 O O O O O Eigenvalues -- -0.32848 -0.32252 -0.31725 -0.27465 -0.19649 1 1 C 1S 0.00832 0.00158 -0.00141 0.01294 -0.01335 2 2S -0.02229 0.00060 0.00836 -0.02454 0.02678 3 2PX -0.07238 0.14636 0.06570 0.10773 -0.26158 4 2PY -0.02886 0.02821 0.19003 -0.06198 0.08044 5 2PZ 0.07331 -0.21869 0.01473 0.07733 -0.14974 6 3S -0.00849 -0.04624 -0.01564 -0.06981 0.05645 7 3PX -0.03477 0.05221 0.02138 0.06685 -0.21430 8 3PY -0.00697 -0.02673 0.05531 -0.06266 0.03311 9 3PZ 0.03592 -0.08811 0.01113 0.04911 -0.11544 10 4XX 0.00403 0.00653 0.00653 -0.00236 0.00661 11 4YY 0.00127 -0.00335 -0.02105 0.00185 -0.00182 12 4ZZ -0.00331 -0.00152 0.01063 0.00495 -0.00610 13 4XY -0.00195 0.00372 -0.00367 0.00537 -0.00226 14 4XZ 0.00270 -0.00275 -0.00449 0.01141 -0.00600 15 4YZ 0.00262 -0.00791 -0.00110 0.00085 -0.00136 16 2 H 1S 0.01494 -0.02979 -0.15642 0.02271 -0.02018 17 2S 0.01823 -0.04249 -0.17272 0.02417 -0.04835 18 3 C 1S 0.00562 0.00160 0.00440 -0.00854 0.00570 19 2S -0.01404 -0.01629 -0.01510 0.00723 -0.01367 20 2PX -0.00110 -0.05411 -0.01190 0.26887 -0.18943 21 2PY 0.00330 0.01733 -0.21747 -0.00213 0.02689 22 2PZ -0.05911 0.19794 -0.01170 0.08589 -0.03641 23 3S -0.01906 0.08276 -0.00606 0.06365 0.02570 24 3PX -0.01687 -0.00128 -0.00420 0.17109 -0.12814 25 3PY 0.00363 0.04635 -0.07767 -0.00614 0.05783 26 3PZ -0.01865 0.02448 -0.01530 0.04376 -0.05458 27 4XX 0.00034 0.00214 0.00235 0.00031 -0.00260 28 4YY 0.00066 -0.00100 -0.00965 0.00104 -0.00290 29 4ZZ -0.00205 0.00376 0.00974 -0.00653 0.00803 30 4XY -0.00033 0.00446 0.00060 0.00713 0.01347 31 4XZ 0.00395 -0.00629 -0.00529 -0.00253 0.00677 32 4YZ 0.00524 -0.01617 -0.00469 0.00518 0.00061 33 4 C 1S -0.00562 -0.00160 0.00440 -0.00855 -0.00570 34 2S 0.01405 0.01628 -0.01510 0.00723 0.01367 35 2PX 0.00122 0.05411 -0.01189 0.26886 0.18926 36 2PY 0.00345 0.01739 0.21746 0.00210 0.02684 37 2PZ 0.05913 -0.19795 -0.01167 0.08586 0.03630 38 3S 0.01907 -0.08276 -0.00604 0.06365 -0.02567 39 3PX 0.01694 0.00130 -0.00420 0.17108 0.12799 40 3PY 0.00368 0.04639 0.07764 0.00611 0.05780 41 3PZ 0.01866 -0.02450 -0.01530 0.04374 0.05446 42 4XX -0.00034 -0.00213 0.00235 0.00031 0.00260 43 4YY -0.00066 0.00099 -0.00965 0.00104 0.00290 44 4ZZ 0.00205 -0.00375 0.00974 -0.00653 -0.00803 45 4XY -0.00033 0.00446 -0.00060 -0.00713 0.01348 46 4XZ -0.00395 0.00628 -0.00529 -0.00253 -0.00678 47 4YZ 0.00524 -0.01617 0.00471 -0.00518 0.00061 48 5 C 1S -0.00832 -0.00158 -0.00140 0.01294 0.01335 49 2S 0.02229 -0.00060 0.00835 -0.02454 -0.02677 50 2PX 0.07246 -0.14628 0.06573 0.10773 0.26167 51 2PY -0.02897 0.02818 -0.19004 0.06197 0.08044 52 2PZ -0.07324 0.21871 0.01468 0.07730 0.14971 53 3S 0.00847 0.04622 -0.01565 -0.06978 -0.05653 54 3PX 0.03481 -0.05219 0.02140 0.06686 0.21434 55 3PY -0.00699 -0.02672 -0.05530 0.06265 0.03315 56 3PZ -0.03587 0.08813 0.01111 0.04908 0.11546 57 4XX -0.00403 -0.00652 0.00654 -0.00235 -0.00661 58 4YY -0.00128 0.00333 -0.02105 0.00185 0.00182 59 4ZZ 0.00331 0.00153 0.01063 0.00494 0.00610 60 4XY -0.00195 0.00372 0.00366 -0.00536 -0.00225 61 4XZ -0.00270 0.00274 -0.00449 0.01141 0.00599 62 4YZ 0.00262 -0.00791 0.00111 -0.00085 -0.00136 63 6 H 1S -0.01501 0.02971 -0.15643 0.02271 0.02020 64 2S -0.01831 0.04240 -0.17274 0.02417 0.04836 65 7 C 1S 0.00465 -0.00714 0.00600 0.00321 -0.00760 66 2S -0.00902 0.01881 -0.01693 -0.00825 0.01061 67 2PX 0.15287 -0.11097 -0.03087 -0.01512 0.06439 68 2PY 0.00844 -0.01629 -0.26997 0.06314 0.01227 69 2PZ 0.00324 0.21044 0.02776 -0.04126 0.04988 70 3S -0.02722 0.04953 -0.00459 -0.01192 0.08245 71 3PX 0.08216 -0.06684 -0.02647 -0.01012 0.03323 72 3PY -0.00290 -0.00702 -0.13436 0.04400 0.02242 73 3PZ 0.00687 0.11143 0.02322 0.00287 0.01926 74 4XX 0.00658 0.00252 0.00612 -0.00782 0.01451 75 4YY -0.00018 0.00073 -0.01200 0.00201 -0.00377 76 4ZZ -0.00368 -0.00669 0.00848 0.00561 -0.01196 77 4XY -0.00938 0.00666 -0.00336 0.00079 -0.00420 78 4XZ 0.00404 -0.00619 -0.00162 0.00110 -0.00055 79 4YZ -0.00063 -0.01336 0.00241 -0.00168 -0.00092 80 8 H 1S -0.02870 -0.11874 0.05361 0.01890 -0.06556 81 2S -0.02086 -0.12422 0.05992 0.04917 -0.10786 82 9 H 1S 0.09798 -0.02575 0.04325 -0.04241 0.08356 83 2S 0.09489 -0.02497 0.04672 -0.04275 0.10276 84 10 C 1S -0.00465 0.00715 0.00600 0.00321 0.00759 85 2S 0.00900 -0.01882 -0.01692 -0.00825 -0.01059 86 2PX -0.15292 0.11093 -0.03081 -0.01510 -0.06445 87 2PY 0.00861 -0.01620 0.26998 -0.06317 0.01229 88 2PZ -0.00326 -0.21043 0.02784 -0.04122 -0.04985 89 3S 0.02722 -0.04953 -0.00457 -0.01194 -0.08236 90 3PX -0.08219 0.06682 -0.02645 -0.01009 -0.03326 91 3PY -0.00281 -0.00698 0.13437 -0.04400 0.02245 92 3PZ -0.00687 -0.11142 0.02326 0.00288 -0.01923 93 4XX -0.00659 -0.00251 0.00613 -0.00782 -0.01452 94 4YY 0.00017 -0.00074 -0.01200 0.00201 0.00377 95 4ZZ 0.00370 0.00670 0.00847 0.00560 0.01197 96 4XY -0.00938 0.00666 0.00336 -0.00079 -0.00419 97 4XZ -0.00403 0.00619 -0.00162 0.00110 0.00056 98 4YZ -0.00063 -0.01335 -0.00239 0.00168 -0.00092 99 11 H 1S 0.02879 0.11876 0.05347 0.01889 0.06560 100 2S 0.02096 0.12425 0.05978 0.04916 0.10792 101 12 H 1S -0.09799 0.02580 0.04334 -0.04239 -0.08358 102 2S -0.09490 0.02502 0.04681 -0.04275 -0.10282 103 13 H 1S -0.04523 0.12964 0.07675 -0.02526 0.02833 104 2S -0.04307 0.16004 0.08729 -0.02212 0.04489 105 14 H 1S 0.04526 -0.12959 0.07680 -0.02527 -0.02834 106 2S 0.04311 -0.15999 0.08735 -0.02213 -0.04489 107 15 C 1S 0.00001 0.00000 -0.00621 -0.00534 0.00001 108 2S -0.00001 0.00000 0.01557 0.01467 -0.00003 109 2PX -0.00005 -0.00002 -0.00819 -0.05047 -0.00005 110 2PY -0.10184 -0.01927 0.00004 0.00001 -0.03318 111 2PZ 0.00001 -0.00003 -0.06962 -0.11485 -0.00003 112 3S -0.00002 0.00000 0.01866 0.01754 -0.00004 113 3PX -0.00004 -0.00001 0.00535 -0.01869 0.00003 114 3PY -0.00613 0.00208 0.00001 0.00000 -0.04270 115 3PZ 0.00000 -0.00001 -0.01476 -0.00289 0.00002 116 4XX 0.00000 0.00000 0.00654 0.01594 0.00001 117 4YY 0.00000 0.00000 -0.00247 -0.00583 0.00000 118 4ZZ 0.00000 0.00000 -0.00532 -0.01157 0.00000 119 4XY -0.01949 -0.00621 0.00000 0.00000 0.00523 120 4XZ 0.00000 0.00000 0.00636 0.01629 0.00001 121 4YZ -0.01354 -0.00625 0.00000 0.00000 0.00904 122 16 H 1S 0.00002 0.00003 0.04781 0.11331 0.00006 123 2S 0.00002 0.00003 0.05323 0.13728 0.00013 124 17 H 1S 0.00000 -0.00002 -0.04452 -0.09020 -0.00004 125 2S 0.00000 -0.00002 -0.05239 -0.13786 -0.00004 126 18 O 1S 0.01643 0.00228 0.00291 -0.00340 0.00913 127 2S -0.03496 -0.00677 -0.00600 0.00398 -0.02173 128 2PX 0.15347 0.06823 0.05094 0.14020 -0.09548 129 2PY 0.22691 0.06436 0.03329 0.02712 -0.02454 130 2PZ 0.26593 0.10516 0.05276 0.18923 -0.11207 131 3S -0.05336 0.00874 -0.01070 0.03364 -0.05329 132 3PX 0.11537 0.05288 0.03702 0.10661 -0.06916 133 3PY 0.15543 0.04758 0.02440 0.03023 -0.02291 134 3PZ 0.18560 0.07182 0.03386 0.12846 -0.09010 135 4XX 0.00406 0.00094 0.00257 0.00356 0.00381 136 4YY 0.01147 0.00269 0.00178 0.00221 -0.00203 137 4ZZ -0.00766 -0.00329 -0.00290 -0.00935 -0.00003 138 4XY 0.00718 0.00338 0.00106 0.00469 -0.00350 139 4XZ -0.00203 -0.00108 0.00090 -0.00013 0.00308 140 4YZ 0.00737 0.00313 0.00243 0.00626 -0.00413 141 19 O 1S -0.01645 -0.00228 0.00292 -0.00340 -0.00914 142 2S 0.03498 0.00677 -0.00602 0.00398 0.02174 143 2PX -0.15347 -0.06821 0.05101 0.14024 0.09568 144 2PY 0.22706 0.06439 -0.03342 -0.02718 -0.02454 145 2PZ -0.26592 -0.10511 0.05290 0.18929 0.11235 146 3S 0.05344 -0.00872 -0.01073 0.03367 0.05332 147 3PX -0.11537 -0.05286 0.03708 0.10664 0.06933 148 3PY 0.15553 0.04760 -0.02449 -0.03028 -0.02290 149 3PZ -0.18559 -0.07178 0.03396 0.12850 0.09033 150 4XX -0.00406 -0.00094 0.00257 0.00356 -0.00381 151 4YY -0.01148 -0.00269 0.00179 0.00221 0.00203 152 4ZZ 0.00767 0.00328 -0.00291 -0.00935 0.00003 153 4XY 0.00717 0.00338 -0.00107 -0.00469 -0.00351 154 4XZ 0.00203 0.00108 0.00090 -0.00013 -0.00308 155 4YZ 0.00737 0.00313 -0.00243 -0.00626 -0.00414 156 20 C 1S 0.02809 0.00913 -0.00006 -0.00738 0.00322 157 2S -0.06336 -0.02186 -0.00182 0.02131 -0.00202 158 2PX -0.06178 -0.02467 0.05209 0.06483 -0.06608 159 2PY -0.01676 -0.00570 0.06288 0.02474 0.00226 160 2PZ -0.04905 -0.01982 0.03169 0.02875 -0.08605 161 3S -0.09262 -0.02134 -0.00413 -0.00227 -0.02128 162 3PX -0.07201 -0.04395 0.03757 0.05216 -0.05125 163 3PY 0.01201 -0.00499 0.01515 0.00543 -0.04378 164 3PZ -0.01568 0.01211 0.02390 0.01896 -0.05139 165 4XX 0.00885 0.00255 -0.00148 -0.01078 -0.00788 166 4YY 0.00600 0.00211 -0.00266 0.00081 0.00127 167 4ZZ -0.01154 -0.00355 0.00436 0.00765 0.00487 168 4XY -0.01009 -0.00337 -0.00113 0.00056 -0.00409 169 4XZ 0.00530 0.00189 -0.00245 -0.00767 -0.00825 170 4YZ 0.00131 0.00022 -0.00304 -0.00174 -0.00642 171 21 H 1S -0.03696 -0.00895 0.02569 0.03209 0.05698 172 2S -0.01612 0.01065 0.03067 0.04246 0.09870 173 22 C 1S -0.02810 -0.00914 -0.00004 -0.00737 -0.00320 174 2S 0.06339 0.02187 -0.00187 0.02129 0.00197 175 2PX 0.06174 0.02471 0.05204 0.06481 0.06580 176 2PY -0.01664 -0.00570 -0.06286 -0.02474 0.00233 177 2PZ 0.04908 0.01985 0.03169 0.02876 0.08582 178 3S 0.09264 0.02135 -0.00421 -0.00228 0.02114 179 3PX 0.07200 0.04398 0.03751 0.05212 0.05104 180 3PY 0.01205 -0.00499 -0.01516 -0.00543 -0.04370 181 3PZ 0.01568 -0.01209 0.02392 0.01899 0.05125 182 4XX -0.00885 -0.00256 -0.00147 -0.01078 0.00786 183 4YY -0.00599 -0.00211 -0.00265 0.00081 -0.00127 184 4ZZ 0.01153 0.00355 0.00436 0.00764 -0.00484 185 4XY -0.01009 -0.00337 0.00113 -0.00056 -0.00411 186 4XZ -0.00530 -0.00189 -0.00245 -0.00767 0.00825 187 4YZ 0.00130 0.00022 0.00304 0.00174 -0.00643 188 23 H 1S 0.03690 0.00894 0.02566 0.03207 -0.05694 189 2S 0.01606 -0.01065 0.03066 0.04245 -0.09859 41 42 43 44 45 O V V V V Eigenvalues -- -0.19053 -0.00462 0.01543 0.08100 0.10931 1 1 C 1S -0.00526 0.02783 -0.01040 -0.02659 -0.00915 2 2S 0.01904 -0.04872 0.04251 0.04839 0.02014 3 2PX 0.04897 0.29131 -0.02490 0.03292 -0.17707 4 2PY -0.00444 -0.09085 0.01666 -0.08390 0.07804 5 2PZ 0.01308 0.17755 0.00086 0.01122 -0.12582 6 3S -0.02438 -0.21195 -0.03635 0.33492 0.05986 7 3PX 0.02184 0.37342 -0.04541 0.01896 -0.16823 8 3PY -0.02783 -0.10330 0.00023 -0.14692 0.16168 9 3PZ 0.03420 0.21159 0.02562 0.06735 -0.27860 10 4XX -0.00180 0.00834 -0.00239 -0.00052 -0.01078 11 4YY 0.00211 0.00243 0.00417 -0.00944 0.00295 12 4ZZ -0.00324 -0.00201 -0.00512 0.00484 0.00555 13 4XY 0.00074 -0.00666 -0.00009 -0.00460 0.00761 14 4XZ -0.01064 -0.00181 -0.02051 -0.00521 0.01015 15 4YZ 0.00187 -0.00214 0.00100 -0.00181 0.00535 16 2 H 1S 0.01006 0.01404 0.01526 -0.03106 0.01495 17 2S 0.00754 0.06144 0.01900 -0.43946 0.14671 18 3 C 1S -0.00219 -0.00428 0.00497 -0.02226 -0.02046 19 2S 0.00139 0.01119 -0.00501 0.05013 0.04531 20 2PX -0.15079 -0.16801 -0.23526 -0.01650 0.20721 21 2PY 0.02630 0.03586 0.00130 -0.02029 0.01416 22 2PZ -0.07712 -0.06512 -0.11314 0.04495 0.08052 23 3S -0.00290 0.03433 -0.02700 0.19013 0.19062 24 3PX -0.13428 -0.22125 -0.30289 -0.07395 0.33354 25 3PY 0.02417 0.01853 0.05341 -0.04057 -0.07077 26 3PZ -0.07253 -0.08799 -0.15223 0.11421 0.19141 27 4XX 0.00036 0.00747 -0.00040 -0.00270 -0.00384 28 4YY 0.00006 0.00489 0.00188 0.00452 -0.00761 29 4ZZ -0.00357 -0.01288 0.00098 -0.00464 0.00878 30 4XY -0.00617 -0.01706 0.01283 -0.00414 -0.00699 31 4XZ -0.00250 -0.01012 -0.00094 0.00252 0.00479 32 4YZ -0.00166 -0.00152 0.00534 0.00837 -0.00500 33 4 C 1S -0.00218 -0.00427 -0.00497 -0.02227 0.02040 34 2S 0.00137 0.01118 0.00502 0.05014 -0.04521 35 2PX -0.15105 -0.16808 0.23522 -0.01643 -0.20743 36 2PY -0.02632 -0.03585 0.00128 0.02030 0.01420 37 2PZ -0.07715 -0.06513 0.11312 0.04496 -0.08039 38 3S -0.00286 0.03431 0.02702 0.19013 -0.18995 39 3PX -0.13445 -0.22131 0.30284 -0.07385 -0.33389 40 3PY -0.02425 -0.01850 0.05339 0.04066 -0.07062 41 3PZ -0.07261 -0.08803 0.15218 0.11424 -0.19114 42 4XX 0.00036 0.00748 0.00040 -0.00270 0.00382 43 4YY 0.00005 0.00489 -0.00188 0.00451 0.00762 44 4ZZ -0.00356 -0.01288 -0.00099 -0.00463 -0.00879 45 4XY 0.00615 0.01705 0.01283 0.00414 -0.00697 46 4XZ -0.00249 -0.01013 0.00094 0.00252 -0.00479 47 4YZ 0.00166 0.00152 0.00534 -0.00837 -0.00502 48 5 C 1S -0.00528 0.02783 0.01041 -0.02659 0.00914 49 2S 0.01907 -0.04871 -0.04254 0.04839 -0.02014 50 2PX 0.04865 0.29132 0.02499 0.03291 0.17708 51 2PY 0.00434 0.09084 0.01669 0.08388 0.07820 52 2PZ 0.01289 0.17749 -0.00082 0.01119 0.12591 53 3S -0.02430 -0.21200 0.03625 0.33487 -0.05959 54 3PX 0.02158 0.37344 0.04552 0.01898 0.16858 55 3PY 0.02780 0.10330 0.00026 0.14691 0.16230 56 3PZ 0.03404 0.21148 -0.02554 0.06727 0.27893 57 4XX -0.00180 0.00834 0.00240 -0.00052 0.01076 58 4YY 0.00211 0.00244 -0.00417 -0.00943 -0.00295 59 4ZZ -0.00325 -0.00201 0.00511 0.00484 -0.00554 60 4XY -0.00074 0.00666 -0.00008 0.00460 0.00763 61 4XZ -0.01064 -0.00182 0.02051 -0.00521 -0.01015 62 4YZ -0.00187 0.00214 0.00101 0.00182 0.00538 63 6 H 1S 0.01004 0.01405 -0.01525 -0.03105 -0.01495 64 2S 0.00747 0.06147 -0.01897 -0.43939 -0.14736 65 7 C 1S -0.01252 -0.00843 -0.01423 -0.05480 0.02474 66 2S 0.02809 0.02007 0.02700 0.07344 -0.02687 67 2PX -0.04464 -0.00879 -0.03098 0.02567 0.01170 68 2PY -0.00138 0.02692 -0.02454 -0.06475 0.06941 69 2PZ 0.02158 0.03614 0.04196 -0.12765 0.00584 70 3S 0.08927 0.04306 0.14078 0.81090 -0.42764 71 3PX -0.00912 -0.01207 -0.00958 0.07745 -0.03947 72 3PY -0.02201 0.01263 -0.05868 -0.21449 0.15377 73 3PZ 0.02239 0.05435 0.04671 -0.32513 0.01100 74 4XX -0.00537 -0.01872 -0.00159 -0.00644 0.01588 75 4YY 0.00279 0.00610 0.00038 0.00135 -0.00292 76 4ZZ 0.00249 0.01172 -0.00114 -0.00734 -0.00782 77 4XY 0.00045 -0.00090 0.00141 0.00219 0.00002 78 4XZ -0.00228 0.00405 -0.00232 -0.00375 -0.00001 79 4YZ -0.00074 -0.00588 -0.00174 -0.00940 0.00332 80 8 H 1S 0.00772 0.02715 -0.00748 -0.03821 -0.02891 81 2S -0.00159 0.12740 -0.03823 -0.80728 0.15960 82 9 H 1S -0.02473 -0.05664 -0.00838 -0.01521 0.06059 83 2S -0.07231 -0.17611 -0.08803 -0.38038 0.35470 84 10 C 1S -0.01253 -0.00844 0.01423 -0.05479 -0.02462 85 2S 0.02811 0.02008 -0.02700 0.07344 0.02671 86 2PX -0.04458 -0.00879 0.03097 0.02565 -0.01229 87 2PY 0.00138 -0.02694 -0.02456 0.06467 0.06932 88 2PZ 0.02164 0.03617 -0.04194 -0.12767 -0.00601 89 3S 0.08936 0.04315 -0.14077 0.81087 0.42568 90 3PX -0.00907 -0.01203 0.00957 0.07735 0.03776 91 3PY 0.02199 -0.01269 -0.05871 0.21428 0.15311 92 3PZ 0.02239 0.05438 -0.04664 -0.32521 -0.01150 93 4XX -0.00535 -0.01872 0.00159 -0.00644 -0.01583 94 4YY 0.00279 0.00610 -0.00038 0.00135 0.00291 95 4ZZ 0.00248 0.01172 0.00115 -0.00734 0.00782 96 4XY -0.00045 0.00090 0.00141 -0.00219 0.00005 97 4XZ -0.00228 0.00406 0.00232 -0.00375 0.00004 98 4YZ 0.00074 0.00588 -0.00174 0.00940 0.00335 99 11 H 1S 0.00764 0.02715 0.00749 -0.03821 0.02880 100 2S -0.00171 0.12745 0.03829 -0.80721 -0.15978 101 12 H 1S -0.02464 -0.05664 0.00837 -0.01520 -0.06035 102 2S -0.07219 -0.17613 0.08798 -0.38037 -0.35136 103 13 H 1S -0.00755 -0.01416 0.01209 -0.03186 -0.00852 104 2S 0.00218 -0.06327 0.04536 -0.35473 -0.11160 105 14 H 1S -0.00751 -0.01415 -0.01209 -0.03186 0.00845 106 2S 0.00226 -0.06322 -0.04537 -0.35474 0.11053 107 15 C 1S 0.01259 -0.00371 -0.00001 -0.02419 -0.00004 108 2S -0.03917 0.00992 0.00002 0.04994 0.00009 109 2PX -0.06702 -0.00603 0.00003 0.00157 -0.00001 110 2PY 0.00000 0.00000 0.11148 -0.00002 0.23884 111 2PZ -0.05252 -0.01232 -0.00001 0.01880 -0.00001 112 3S -0.04481 0.01630 0.00005 0.26729 0.00048 113 3PX 0.03408 -0.01244 0.00004 -0.04382 -0.00012 114 3PY 0.00001 0.00000 0.17676 -0.00005 0.61355 115 3PZ 0.02467 0.02004 0.00001 0.07381 -0.00003 116 4XX 0.01671 -0.00258 0.00000 -0.00503 0.00001 117 4YY -0.00646 0.00086 0.00000 -0.00201 -0.00002 118 4ZZ -0.00607 -0.00136 0.00000 -0.00245 0.00001 119 4XY -0.00001 0.00000 -0.01133 0.00000 -0.01855 120 4XZ 0.01482 -0.00080 0.00000 0.00336 0.00000 121 4YZ -0.00001 0.00000 -0.00442 0.00000 0.00613 122 16 H 1S 0.10157 -0.00931 0.00001 -0.00452 0.00002 123 2S 0.20300 -0.04213 0.00002 -0.11432 -0.00036 124 17 H 1S -0.06855 0.00369 -0.00001 -0.01650 0.00005 125 2S -0.08045 0.00129 -0.00002 -0.25689 -0.00017 126 18 O 1S -0.00443 -0.00331 -0.01725 0.00687 -0.04753 127 2S 0.00537 0.00138 0.03497 -0.00027 0.08548 128 2PX 0.15723 -0.03347 0.06697 -0.00119 -0.01733 129 2PY -0.01651 0.00731 0.04078 -0.00029 0.07657 130 2PZ 0.22774 -0.08492 0.07223 0.02208 0.01628 131 3S 0.01800 0.05581 0.11893 -0.09215 0.47803 132 3PX 0.13753 -0.02800 0.04513 -0.01876 -0.09562 133 3PY -0.02174 0.02281 0.03197 0.02890 0.13536 134 3PZ 0.18738 -0.09191 0.10359 0.03331 0.01779 135 4XX -0.00402 0.00161 -0.01857 0.00836 -0.02609 136 4YY -0.00253 -0.00199 -0.00010 0.00586 -0.00080 137 4ZZ -0.00012 -0.00502 0.00518 0.00616 -0.01172 138 4XY 0.00711 0.00057 0.00178 -0.00426 -0.00241 139 4XZ 0.00123 0.00053 0.00292 -0.00252 0.00576 140 4YZ 0.00380 0.00122 0.00134 0.00270 -0.00050 141 19 O 1S -0.00442 -0.00330 0.01725 0.00685 0.04743 142 2S 0.00536 0.00137 -0.03497 -0.00025 -0.08530 143 2PX 0.15713 -0.03346 -0.06692 -0.00118 0.01786 144 2PY 0.01651 -0.00730 0.04079 0.00027 0.07648 145 2PZ 0.22756 -0.08489 -0.07226 0.02209 -0.01651 146 3S 0.01800 0.05577 -0.11886 -0.09206 -0.47675 147 3PX 0.13746 -0.02800 -0.04506 -0.01875 0.09643 148 3PY 0.02174 -0.02280 0.03198 -0.02891 0.13508 149 3PZ 0.18723 -0.09187 -0.10364 0.03331 -0.01821 150 4XX -0.00402 0.00160 0.01856 0.00835 0.02606 151 4YY -0.00254 -0.00199 0.00010 0.00586 0.00079 152 4ZZ -0.00013 -0.00502 -0.00519 0.00616 0.01170 153 4XY -0.00710 -0.00057 0.00178 0.00427 -0.00240 154 4XZ 0.00123 0.00053 -0.00292 -0.00251 -0.00578 155 4YZ -0.00379 -0.00122 0.00133 -0.00270 -0.00049 156 20 C 1S 0.01540 -0.01252 -0.04275 -0.03550 -0.05558 157 2S -0.03327 0.03731 0.09867 0.06349 0.11700 158 2PX -0.21254 0.14632 0.24264 0.04329 0.03592 159 2PY -0.06649 0.02702 0.07027 0.09701 0.10482 160 2PZ -0.19727 0.09814 0.23158 -0.07923 0.06512 161 3S -0.09782 0.00903 0.17563 0.51311 0.46444 162 3PX -0.16602 0.16562 0.37692 0.06506 0.12730 163 3PY -0.06746 0.00709 0.21105 0.23029 0.23571 164 3PZ -0.13170 0.10717 0.15608 -0.15863 -0.12349 165 4XX -0.01088 -0.00742 -0.00214 -0.00634 -0.01312 166 4YY -0.00048 0.00140 -0.00199 0.00073 0.00056 167 4ZZ 0.01340 -0.00071 -0.00930 -0.00030 -0.00214 168 4XY 0.01253 -0.01300 0.01123 -0.00282 -0.00087 169 4XZ 0.00001 -0.01007 0.00279 0.00198 0.00466 170 4YZ 0.01078 -0.01229 0.01049 0.00173 -0.00004 171 21 H 1S 0.02327 0.03620 -0.06706 -0.00913 -0.03298 172 2S 0.06025 0.08359 -0.30331 -0.61181 -0.55448 173 22 C 1S 0.01540 -0.01253 0.04275 -0.03553 0.05563 174 2S -0.03326 0.03733 -0.09867 0.06355 -0.11716 175 2PX -0.21260 0.14640 -0.24254 0.04332 -0.03562 176 2PY 0.06647 -0.02703 0.07025 -0.09704 0.10478 177 2PZ -0.19741 0.09824 -0.23164 -0.07922 -0.06566 178 3S -0.09782 0.00908 -0.17564 0.51322 -0.46456 179 3PX -0.16608 0.16574 -0.37679 0.06516 -0.12624 180 3PY 0.06748 -0.00710 0.21106 -0.23049 0.23586 181 3PZ -0.13179 0.10724 -0.15618 -0.15869 0.12233 182 4XX -0.01090 -0.00742 0.00214 -0.00634 0.01315 183 4YY -0.00048 0.00140 0.00199 0.00073 -0.00060 184 4ZZ 0.01341 -0.00072 0.00930 -0.00030 0.00214 185 4XY -0.01253 0.01300 0.01124 0.00282 -0.00082 186 4XZ 0.00000 -0.01008 -0.00280 0.00198 -0.00470 187 4YZ -0.01077 0.01228 0.01049 -0.00173 -0.00011 188 23 H 1S 0.02335 0.03618 0.06703 -0.00914 0.03282 189 2S 0.06038 0.08350 0.30324 -0.61213 0.55302 46 47 48 49 50 V V V V V Eigenvalues -- 0.11268 0.11966 0.13057 0.13383 0.14568 1 1 C 1S 0.00074 0.01272 0.02932 -0.03313 -0.00924 2 2S -0.00708 -0.02572 -0.04273 0.04904 0.01059 3 2PX -0.00250 0.05742 0.02768 -0.10622 0.09213 4 2PY -0.03253 0.05328 0.09078 -0.11859 -0.12974 5 2PZ 0.02959 0.00673 0.00136 -0.06316 0.06819 6 3S 0.03747 -0.13525 -0.42066 0.61006 0.21375 7 3PX 0.10438 0.09757 0.04122 -0.20856 0.16330 8 3PY -0.12235 0.17212 0.28510 -0.36179 -0.41637 9 3PZ 0.09028 0.14255 0.09918 0.05635 0.06578 10 4XX -0.00614 -0.00253 -0.00029 -0.01177 0.00480 11 4YY 0.00151 0.00837 0.01058 0.00097 -0.00370 12 4ZZ 0.00385 -0.00194 -0.00336 0.00411 -0.00137 13 4XY -0.00612 -0.00278 -0.00005 0.00301 -0.01106 14 4XZ 0.00071 0.00458 0.00074 -0.00075 -0.00220 15 4YZ -0.00886 0.00204 0.00200 -0.00260 -0.00308 16 2 H 1S 0.00513 0.02758 0.03574 0.00925 -0.03403 17 2S -0.10636 0.34576 0.59628 -0.69764 -0.59343 18 3 C 1S -0.01379 0.03207 0.02475 -0.00695 -0.00057 19 2S 0.02295 -0.05366 -0.02324 0.00430 -0.01579 20 2PX -0.05375 0.07395 0.01669 0.10046 -0.15145 21 2PY -0.00401 0.07117 0.06038 -0.03910 -0.03837 22 2PZ 0.02431 -0.10535 -0.09642 0.08510 -0.01516 23 3S 0.16783 -0.61264 -0.45476 0.15559 0.26870 24 3PX -0.08571 0.08290 0.08807 0.10816 -0.25753 25 3PY -0.04166 0.22513 0.11318 0.09499 0.04993 26 3PZ 0.04878 -0.22040 -0.18084 0.22147 -0.04466 27 4XX -0.00471 0.00251 0.00057 -0.00572 -0.00037 28 4YY 0.00300 -0.00255 0.00086 0.00496 0.00778 29 4ZZ -0.00341 0.00062 0.00590 -0.00181 -0.00591 30 4XY -0.00454 0.00162 0.00314 -0.00427 0.00404 31 4XZ -0.00051 -0.00226 -0.00385 0.00438 -0.00349 32 4YZ 0.00343 -0.00884 -0.01198 -0.00337 0.00295 33 4 C 1S -0.01386 0.03206 0.02476 0.00695 0.00054 34 2S 0.02310 -0.05364 -0.02326 -0.00430 0.01581 35 2PX -0.05308 0.07394 0.01659 -0.10042 0.15143 36 2PY 0.00394 -0.07120 -0.06044 -0.03909 -0.03833 37 2PZ 0.02455 -0.10532 -0.09649 -0.08505 0.01522 38 3S 0.16843 -0.61265 -0.45490 -0.15569 -0.26813 39 3PX -0.08460 0.08285 0.08797 -0.10809 0.25751 40 3PY 0.04196 -0.22515 -0.11320 0.09487 0.05016 41 3PZ 0.04931 -0.22021 -0.18110 -0.22141 0.04476 42 4XX -0.00472 0.00251 0.00057 0.00572 0.00037 43 4YY 0.00297 -0.00254 0.00086 -0.00496 -0.00778 44 4ZZ -0.00337 0.00061 0.00589 0.00181 0.00590 45 4XY 0.00456 -0.00162 -0.00314 -0.00428 0.00404 46 4XZ -0.00050 -0.00226 -0.00385 -0.00437 0.00349 47 4YZ -0.00341 0.00884 0.01198 -0.00337 0.00295 48 5 C 1S 0.00072 0.01272 0.02934 0.03310 0.00928 49 2S -0.00702 -0.02571 -0.04277 -0.04898 -0.01065 50 2PX -0.00307 0.05740 0.02777 0.10617 -0.09216 51 2PY 0.03218 -0.05328 -0.09088 -0.11854 -0.12975 52 2PZ 0.02916 0.00672 0.00144 0.06315 -0.06814 53 3S 0.03728 -0.13518 -0.42124 -0.60959 -0.21430 54 3PX 0.10390 0.09751 0.04139 0.20826 -0.16339 55 3PY 0.12162 -0.17213 -0.28533 -0.36167 -0.41649 56 3PZ 0.08923 0.14261 0.09923 -0.05635 -0.06568 57 4XX -0.00617 -0.00254 -0.00028 0.01177 -0.00480 58 4YY 0.00153 0.00837 0.01058 -0.00098 0.00369 59 4ZZ 0.00386 -0.00194 -0.00336 -0.00411 0.00137 60 4XY 0.00610 0.00278 0.00005 0.00300 -0.01106 61 4XZ 0.00075 0.00457 0.00074 0.00075 0.00220 62 4YZ 0.00884 -0.00204 -0.00200 -0.00261 -0.00307 63 6 H 1S 0.00520 0.02759 0.03573 -0.00927 0.03400 64 2S -0.10543 0.34575 0.59684 0.69716 0.59377 65 7 C 1S 0.03713 -0.00443 -0.00015 -0.05305 0.02590 66 2S -0.04916 -0.01091 -0.00890 0.03704 -0.04200 67 2PX -0.17728 -0.00089 -0.01682 0.01355 0.01030 68 2PY 0.03648 -0.02102 -0.01266 -0.02206 -0.05922 69 2PZ -0.04597 -0.09439 -0.03334 -0.12569 0.01921 70 3S -0.60762 0.20185 0.10654 1.06646 -0.28445 71 3PX -0.50166 -0.04395 -0.02164 0.03321 -0.03879 72 3PY 0.19670 -0.09731 -0.09889 0.15676 -0.09426 73 3PZ -0.14751 -0.25346 -0.09441 -0.36929 0.11259 74 4XX 0.01382 -0.00187 -0.00191 0.00087 -0.00496 75 4YY -0.00151 -0.00271 -0.00097 -0.00549 0.01003 76 4ZZ -0.00320 0.00172 0.00366 -0.00710 0.00089 77 4XY -0.01042 -0.00390 -0.00526 0.00118 -0.00028 78 4XZ 0.00729 -0.00488 -0.00346 -0.00107 0.00277 79 4YZ -0.00676 -0.00113 0.00426 0.00406 -0.00402 80 8 H 1S -0.03522 -0.01133 0.00884 -0.01974 0.00598 81 2S -0.07501 -0.38611 -0.13322 -0.74415 0.17944 82 9 H 1S 0.07111 0.00058 -0.00345 0.00927 -0.01434 83 2S 1.01610 0.05270 0.03047 -0.22220 0.01488 84 10 C 1S 0.03724 -0.00445 -0.00010 0.05302 -0.02592 85 2S -0.04927 -0.01088 -0.00893 -0.03703 0.04203 86 2PX -0.17726 -0.00093 -0.01686 -0.01332 -0.01046 87 2PY -0.03680 0.02098 0.01262 -0.02197 -0.05924 88 2PZ -0.04582 -0.09444 -0.03326 0.12577 -0.01923 89 3S -0.60955 0.20225 0.10569 -1.06599 0.28457 90 3PX -0.50190 -0.04406 -0.02178 -0.03268 0.03843 91 3PY -0.19742 0.09716 0.09896 0.15703 -0.09422 92 3PZ -0.14696 -0.25362 -0.09417 0.36948 -0.11266 93 4XX 0.01388 -0.00187 -0.00191 -0.00087 0.00496 94 4YY -0.00151 -0.00272 -0.00097 0.00549 -0.01002 95 4ZZ -0.00323 0.00172 0.00367 0.00709 -0.00089 96 4XY 0.01043 0.00389 0.00526 0.00116 -0.00027 97 4XZ 0.00728 -0.00488 -0.00346 0.00107 -0.00276 98 4YZ 0.00675 0.00113 -0.00426 0.00405 -0.00401 99 11 H 1S -0.03532 -0.01133 0.00885 0.01977 -0.00601 100 2S -0.07401 -0.38641 -0.13268 0.74439 -0.17984 101 12 H 1S 0.07132 0.00058 -0.00345 -0.00932 0.01437 102 2S 1.01751 0.05264 0.03076 0.22127 -0.01438 103 13 H 1S -0.01647 0.02480 0.05258 -0.01456 0.00737 104 2S -0.24856 0.75358 0.57801 -0.20836 -0.19691 105 14 H 1S -0.01649 0.02480 0.05259 0.01455 -0.00741 106 2S -0.24881 0.75344 0.57830 0.20836 0.19636 107 15 C 1S -0.00316 0.05425 -0.10125 0.00005 -0.00005 108 2S 0.00894 -0.08095 0.16328 -0.00007 0.00008 109 2PX -0.02712 0.21290 -0.19174 0.00012 0.00002 110 2PY -0.00040 0.00010 0.00000 0.06791 0.30588 111 2PZ 0.00862 -0.11607 0.03261 -0.00003 -0.00004 112 3S 0.06192 -0.97805 1.52649 -0.00076 0.00067 113 3PX -0.06520 0.63875 -0.48920 0.00029 0.00005 114 3PY -0.00107 0.00020 -0.00003 0.13638 0.81911 115 3PZ 0.00298 -0.33913 0.10245 -0.00009 -0.00008 116 4XX 0.00534 0.00213 -0.00664 0.00000 -0.00001 117 4YY -0.00963 -0.00042 -0.00382 0.00000 -0.00001 118 4ZZ 0.00111 0.01277 -0.01111 0.00001 0.00001 119 4XY 0.00003 -0.00001 0.00000 -0.00363 -0.01787 120 4XZ -0.00215 0.00488 -0.00182 0.00000 0.00000 121 4YZ -0.00001 0.00000 0.00000 -0.00546 0.01539 122 16 H 1S 0.01688 0.04023 -0.03994 0.00002 -0.00003 123 2S -0.05534 0.79011 -1.13746 0.00058 -0.00043 124 17 H 1S 0.02153 0.03788 -0.05358 0.00004 0.00000 125 2S -0.02135 1.01216 -0.97518 0.00055 -0.00021 126 18 O 1S -0.03285 0.00748 0.00927 -0.00801 -0.05791 127 2S 0.05643 -0.01014 0.00260 0.00242 0.07426 128 2PX 0.12580 0.01534 0.02870 -0.00993 -0.13116 129 2PY 0.04947 -0.00426 -0.01264 -0.00668 0.06179 130 2PZ -0.06872 -0.01381 0.01914 0.07473 -0.03527 131 3S 0.38742 -0.12530 -0.13515 0.15765 0.76392 132 3PX 0.19680 -0.02374 0.07929 0.00781 -0.18156 133 3PY 0.11209 -0.04960 -0.01412 0.04140 0.18678 134 3PZ -0.12239 0.03473 0.01697 0.09056 -0.05702 135 4XX -0.01106 -0.00458 0.01304 -0.00732 -0.02294 136 4YY -0.00518 -0.00069 0.00834 -0.00479 -0.01414 137 4ZZ -0.00697 0.00600 0.00611 0.00118 -0.02698 138 4XY 0.00014 -0.00287 -0.00520 0.00271 -0.00142 139 4XZ -0.00289 0.00842 -0.00777 -0.00385 0.00706 140 4YZ -0.00217 0.00110 -0.00023 -0.00053 -0.00258 141 19 O 1S -0.03301 0.00752 0.00925 0.00800 0.05797 142 2S 0.05673 -0.01019 0.00263 -0.00241 -0.07436 143 2PX 0.12573 0.01541 0.02869 0.00995 0.13114 144 2PY -0.04976 0.00431 0.01260 -0.00669 0.06203 145 2PZ -0.06870 -0.01379 0.01907 -0.07480 0.03538 146 3S 0.38897 -0.12573 -0.13502 -0.15739 -0.76473 147 3PX 0.19641 -0.02363 0.07926 -0.00779 0.18149 148 3PY -0.11255 0.04970 0.01410 0.04140 0.18719 149 3PZ -0.12234 0.03478 0.01688 -0.09064 0.05721 150 4XX -0.01115 -0.00456 0.01304 0.00730 0.02296 151 4YY -0.00518 -0.00069 0.00834 0.00478 0.01416 152 4ZZ -0.00701 0.00601 0.00610 -0.00119 0.02700 153 4XY -0.00012 0.00287 0.00520 0.00271 -0.00142 154 4XZ -0.00287 0.00841 -0.00776 0.00386 -0.00705 155 4YZ 0.00217 -0.00110 0.00023 -0.00053 -0.00259 156 20 C 1S 0.01713 -0.01318 -0.02089 0.03537 0.01288 157 2S -0.05212 -0.00326 0.05861 -0.04746 -0.00547 158 2PX 0.07312 0.07860 -0.02213 0.07286 -0.23365 159 2PY 0.01122 0.06196 0.03943 -0.01377 0.04602 160 2PZ -0.13417 -0.06384 -0.05424 0.17413 -0.03249 161 3S -0.07619 0.37162 0.28489 -0.59135 -0.34541 162 3PX 0.28600 0.09052 0.03607 -0.03199 -0.45497 163 3PY -0.05833 0.19997 0.14672 -0.06472 0.27760 164 3PZ -0.28754 -0.14006 -0.10135 0.54848 0.03778 165 4XX 0.00937 0.00469 -0.00385 0.00530 0.00112 166 4YY -0.01160 -0.00396 0.00450 0.00683 0.00837 167 4ZZ -0.00142 -0.00129 -0.00116 -0.00194 0.00142 168 4XY -0.01160 -0.00848 -0.00100 0.00188 -0.01041 169 4XZ -0.01185 -0.00134 0.00165 -0.00687 0.00629 170 4YZ 0.01586 0.00297 0.00352 0.00923 0.00108 171 21 H 1S -0.03770 -0.02224 -0.01705 0.00599 -0.02939 172 2S -0.34243 -0.46937 -0.37466 0.74677 0.07278 173 22 C 1S 0.01691 -0.01317 -0.02093 -0.03533 -0.01288 174 2S -0.05168 -0.00328 0.05868 0.04739 0.00547 175 2PX 0.07327 0.07875 -0.02224 -0.07275 0.23348 176 2PY -0.01158 -0.06192 -0.03947 -0.01370 0.04610 177 2PZ -0.13398 -0.06380 -0.05438 -0.17409 0.03268 178 3S -0.07431 0.37153 0.28543 0.59082 0.34535 179 3PX 0.28664 0.09079 0.03602 0.03209 0.45454 180 3PY 0.05749 -0.19989 -0.14689 -0.06450 0.27759 181 3PZ -0.28816 -0.13999 -0.10179 -0.54844 -0.03730 182 4XX 0.00933 0.00469 -0.00385 -0.00530 -0.00113 183 4YY -0.01160 -0.00397 0.00450 -0.00684 -0.00835 184 4ZZ -0.00143 -0.00129 -0.00116 0.00195 -0.00142 185 4XY 0.01160 0.00848 0.00101 0.00189 -0.01042 186 4XZ -0.01183 -0.00135 0.00166 0.00686 -0.00627 187 4YZ -0.01586 -0.00297 -0.00351 0.00923 0.00110 188 23 H 1S -0.03784 -0.02222 -0.01707 -0.00601 0.02944 189 2S -0.34472 -0.46929 -0.37540 -0.74629 -0.07210 51 52 53 54 55 V V V V V Eigenvalues -- 0.15450 0.16965 0.17164 0.17520 0.18002 1 1 C 1S 0.03872 0.02880 0.04016 -0.07651 -0.01478 2 2S -0.06675 -0.02488 -0.04740 0.08625 0.03579 3 2PX 0.03493 0.03402 -0.03642 0.11274 0.00572 4 2PY 0.03045 0.14316 0.00821 -0.06729 -0.00100 5 2PZ 0.03277 0.05739 0.03549 -0.03696 -0.02026 6 3S -0.55843 -0.61325 -0.70190 1.35154 0.17892 7 3PX 0.14141 0.00625 -0.14254 0.28852 0.01991 8 3PY 0.20834 0.38644 -0.01399 -0.23080 -0.04155 9 3PZ 0.02780 0.27420 0.09384 -0.10177 -0.03394 10 4XX 0.00244 0.00114 0.00289 -0.00415 -0.01038 11 4YY -0.00340 0.00824 -0.00324 -0.00280 0.00551 12 4ZZ 0.00726 -0.00248 0.00820 -0.00836 0.00292 13 4XY -0.00531 0.00537 -0.00068 -0.00396 -0.00650 14 4XZ -0.00003 0.00372 -0.00170 0.00431 -0.00254 15 4YZ -0.00441 -0.00874 -0.00157 0.00134 0.00439 16 2 H 1S -0.00681 0.05582 -0.00749 -0.03197 0.01184 17 2S 0.46454 0.83397 0.25541 -0.79346 -0.11473 18 3 C 1S -0.01640 0.04655 -0.02180 0.03046 0.01232 19 2S 0.01243 -0.06360 0.03392 -0.05119 0.02407 20 2PX -0.00399 0.02737 0.01573 -0.00046 0.03379 21 2PY -0.03526 0.05562 -0.03190 0.05932 0.03638 22 2PZ 0.00921 -0.08511 0.00821 -0.01691 -0.08873 23 3S 0.32972 -0.90726 0.32465 -0.52057 -0.33709 24 3PX -0.03701 0.13768 0.00749 -0.02139 0.08925 25 3PY -0.18545 0.00708 -0.13144 0.27115 0.13043 26 3PZ 0.03171 -0.32735 -0.01793 -0.02368 -0.14684 27 4XX 0.00118 0.00186 -0.00200 0.00390 -0.00258 28 4YY 0.00075 -0.00014 0.00345 -0.00456 0.00514 29 4ZZ -0.00531 0.00326 -0.00519 0.00215 0.00789 30 4XY -0.00299 -0.00102 0.00295 -0.00875 0.00001 31 4XZ 0.00500 -0.00125 0.00383 -0.00319 -0.00111 32 4YZ -0.00219 0.00103 0.00153 0.00330 -0.00655 33 4 C 1S -0.01636 -0.04673 -0.02153 0.03039 0.01229 34 2S 0.01237 0.06386 0.03355 -0.05111 0.02412 35 2PX -0.00418 -0.02728 0.01583 -0.00053 0.03380 36 2PY 0.03524 0.05594 0.03158 -0.05927 -0.03639 37 2PZ 0.00908 0.08520 0.00770 -0.01678 -0.08867 38 3S 0.32935 0.91004 0.31952 -0.51939 -0.33662 39 3PX -0.03724 -0.13768 0.00818 -0.02165 0.08915 40 3PY 0.18542 0.00841 0.13135 -0.27109 -0.13044 41 3PZ 0.03128 0.32734 -0.01986 -0.02318 -0.14656 42 4XX 0.00118 -0.00187 -0.00199 0.00391 -0.00258 43 4YY 0.00076 0.00017 0.00345 -0.00457 0.00514 44 4ZZ -0.00532 -0.00330 -0.00518 0.00215 0.00789 45 4XY 0.00299 -0.00104 -0.00294 0.00875 -0.00001 46 4XZ 0.00500 0.00128 0.00382 -0.00319 -0.00111 47 4YZ 0.00218 0.00103 -0.00154 -0.00329 0.00656 48 5 C 1S 0.03875 -0.02845 0.04033 -0.07653 -0.01479 49 2S -0.06678 0.02445 -0.04754 0.08626 0.03580 50 2PX 0.03513 -0.03431 -0.03618 0.11275 0.00570 51 2PY -0.03048 0.14302 -0.00899 0.06741 0.00104 52 2PZ 0.03291 -0.05714 0.03584 -0.03705 -0.02029 53 3S -0.55902 0.60733 -0.70538 1.35218 0.17914 54 3PX 0.14171 -0.00729 -0.14239 0.28867 0.01986 55 3PY -0.20842 0.38610 0.01191 0.23108 0.04160 56 3PZ 0.02807 -0.27357 0.09546 -0.10225 -0.03408 57 4XX 0.00245 -0.00112 0.00290 -0.00415 -0.01038 58 4YY -0.00340 -0.00827 -0.00319 -0.00281 0.00551 59 4ZZ 0.00725 0.00254 0.00818 -0.00836 0.00292 60 4XY 0.00532 0.00536 0.00065 0.00397 0.00650 61 4XZ -0.00003 -0.00374 -0.00168 0.00430 -0.00254 62 4YZ 0.00441 -0.00872 0.00162 -0.00136 -0.00440 63 6 H 1S -0.00682 -0.05585 -0.00718 -0.03203 0.01182 64 2S 0.46491 -0.83135 0.26007 -0.79425 -0.11498 65 7 C 1S -0.01072 -0.05998 -0.03672 0.05093 -0.02086 66 2S 0.02905 0.06984 0.04083 -0.04421 0.02058 67 2PX -0.16779 0.00182 -0.04059 -0.02768 0.05109 68 2PY 0.01196 0.10917 -0.04073 0.07650 -0.03203 69 2PZ -0.10790 -0.02453 -0.01894 -0.08725 -0.11751 70 3S 0.06420 0.95970 0.64200 -0.93334 0.43632 71 3PX -0.38114 -0.03240 -0.19215 0.05655 0.02930 72 3PY -0.08419 0.26230 -0.22767 0.37234 -0.11582 73 3PZ -0.28515 -0.12381 0.02843 -0.31550 -0.33910 74 4XX -0.00286 0.00091 -0.00005 0.00075 0.00761 75 4YY 0.00658 -0.01880 0.00265 -0.00026 -0.00022 76 4ZZ -0.00428 0.00745 -0.00911 0.01053 -0.01174 77 4XY -0.00817 -0.00201 -0.00512 0.00842 0.00144 78 4XZ 0.00306 -0.00182 0.00620 -0.00950 -0.00332 79 4YZ -0.00235 0.00193 0.00158 -0.01452 -0.00900 80 8 H 1S -0.02561 0.01220 -0.01919 -0.01218 -0.06973 81 2S -0.58067 -0.31411 -0.39246 0.07995 -0.69658 82 9 H 1S 0.02814 -0.00533 0.02553 -0.01987 0.02741 83 2S 0.59869 -0.20449 -0.04728 0.47465 -0.12230 84 10 C 1S -0.01071 0.05971 -0.03704 0.05101 -0.02085 85 2S 0.02904 -0.06954 0.04120 -0.04430 0.02058 86 2PX -0.16781 -0.00218 -0.04059 -0.02767 0.05108 87 2PY -0.01199 0.10947 0.04011 -0.07642 0.03206 88 2PZ -0.10783 0.02444 -0.01908 -0.08715 -0.11753 89 3S 0.06402 -0.95506 0.64709 -0.93482 0.43607 90 3PX -0.38128 0.03092 -0.19239 0.05662 0.02933 91 3PY 0.08424 0.26408 0.22624 -0.37214 0.11590 92 3PZ -0.28492 0.12413 0.02776 -0.31513 -0.33908 93 4XX -0.00288 -0.00092 -0.00004 0.00075 0.00760 94 4YY 0.00659 0.01882 0.00255 -0.00023 -0.00020 95 4ZZ -0.00427 -0.00752 -0.00907 0.01052 -0.01175 96 4XY 0.00818 -0.00197 0.00513 -0.00842 -0.00144 97 4XZ 0.00306 0.00187 0.00619 -0.00949 -0.00332 98 4YZ 0.00235 0.00189 -0.00159 0.01453 0.00899 99 11 H 1S -0.02558 -0.01229 -0.01912 -0.01217 -0.06974 100 2S -0.58046 0.31160 -0.39406 0.08059 -0.69650 101 12 H 1S 0.02809 0.00551 0.02550 -0.01989 0.02739 102 2S 0.59858 0.20419 -0.04833 0.47483 -0.12248 103 13 H 1S -0.01829 0.02205 -0.02952 0.00957 0.03453 104 2S -0.27551 0.76769 -0.23697 0.42969 0.44807 105 14 H 1S -0.01826 -0.02226 -0.02938 0.00955 0.03451 106 2S -0.27509 -0.76989 -0.23261 0.42868 0.44760 107 15 C 1S 0.00447 -0.00007 -0.00740 -0.00635 0.07046 108 2S -0.01554 0.00009 0.00241 -0.00613 -0.10511 109 2PX 0.07315 -0.00019 -0.12378 -0.12111 -0.19811 110 2PY -0.00015 0.17790 -0.00058 0.00009 0.00007 111 2PZ 0.13038 -0.00108 -0.41293 -0.16644 0.12587 112 3S -0.06028 0.00082 0.09678 0.12856 -0.79482 113 3PX 0.17830 -0.00036 -0.28505 -0.24435 -0.66016 114 3PY -0.00039 0.51200 -0.00173 0.00028 0.00037 115 3PZ 0.35699 -0.00290 -1.09048 -0.40044 0.46938 116 4XX -0.00248 -0.00001 -0.00337 -0.00691 0.01580 117 4YY 0.00944 -0.00002 -0.00479 0.00667 0.00932 118 4ZZ -0.00309 0.00003 0.00818 -0.00362 -0.01767 119 4XY 0.00001 -0.01324 0.00004 -0.00001 -0.00001 120 4XZ 0.00537 -0.00002 -0.00772 -0.00052 -0.01193 121 4YZ -0.00001 0.00807 -0.00003 0.00000 0.00001 122 16 H 1S -0.00238 -0.00012 -0.04741 -0.03548 0.00266 123 2S 0.48083 -0.00331 -1.27466 -0.69447 0.15296 124 17 H 1S -0.04095 0.00019 0.06373 -0.01894 -0.02197 125 2S -0.43875 0.00333 1.33662 0.40981 -0.24684 126 18 O 1S 0.04132 -0.02954 0.00057 0.02127 -0.06016 127 2S -0.06299 0.02365 -0.00532 -0.03268 0.07902 128 2PX -0.14663 -0.09025 0.05113 -0.07100 -0.00161 129 2PY -0.05487 0.04934 -0.02095 -0.03346 0.15636 130 2PZ 0.06715 0.00665 0.04637 0.10623 -0.04973 131 3S -0.52650 0.45448 -0.01430 -0.27125 0.82274 132 3PX -0.28350 -0.11331 0.10783 -0.12208 0.00565 133 3PY -0.13712 0.13170 -0.05309 -0.05444 0.33443 134 3PZ 0.11173 0.02693 0.11773 0.18287 -0.11785 135 4XX 0.01231 -0.01950 -0.00112 0.01186 -0.02084 136 4YY 0.00955 -0.01027 0.00079 0.00215 -0.01447 137 4ZZ 0.01411 -0.01686 -0.00631 0.00636 -0.02863 138 4XY 0.00208 -0.00140 -0.00253 0.00071 0.01101 139 4XZ 0.00267 0.00322 0.00601 -0.00123 -0.00632 140 4YZ 0.00644 -0.00314 -0.00905 -0.00287 -0.00411 141 19 O 1S 0.04127 0.02959 0.00036 0.02130 -0.06011 142 2S -0.06294 -0.02373 -0.00515 -0.03271 0.07895 143 2PX -0.14679 0.09062 0.05053 -0.07092 -0.00159 144 2PY 0.05482 0.04963 0.02063 0.03350 -0.15629 145 2PZ 0.06710 -0.00649 0.04639 0.10620 -0.04970 146 3S -0.52580 -0.45510 -0.01110 -0.27172 0.82203 147 3PX -0.28369 0.11405 0.10705 -0.12199 0.00570 148 3PY 0.13696 0.13238 0.05218 0.05458 -0.33425 149 3PZ 0.11166 -0.02641 0.11782 0.18281 -0.11785 150 4XX 0.01229 0.01950 -0.00125 0.01188 -0.02082 151 4YY 0.00954 0.01029 0.00072 0.00216 -0.01447 152 4ZZ 0.01408 0.01684 -0.00642 0.00637 -0.02860 153 4XY -0.00208 -0.00138 0.00254 -0.00071 -0.01102 154 4XZ 0.00268 -0.00318 0.00603 -0.00123 -0.00633 155 4YZ -0.00644 -0.00310 0.00907 0.00287 0.00411 156 20 C 1S -0.02124 0.02747 0.02067 -0.01727 0.04298 157 2S 0.02521 -0.04269 -0.03558 0.03948 -0.05432 158 2PX -0.12063 -0.09871 0.00963 -0.09301 0.01680 159 2PY 0.00868 0.00983 -0.05559 0.04537 -0.10252 160 2PZ 0.16123 0.05963 0.03272 0.09179 0.04326 161 3S 0.21126 -0.33612 -0.28735 0.16482 -0.81931 162 3PX -0.35902 -0.27944 0.01307 -0.20664 0.05409 163 3PY 0.10535 -0.11323 -0.09432 0.06248 -0.41597 164 3PZ 0.38989 0.26590 0.08850 0.18733 0.11566 165 4XX -0.00626 0.00132 0.00263 -0.00337 0.00193 166 4YY 0.00762 0.01123 0.00103 0.00395 -0.00580 167 4ZZ -0.00236 0.00078 0.00288 0.00047 0.00629 168 4XY 0.00772 -0.00446 0.00419 0.01255 -0.00309 169 4XZ 0.01025 0.00106 -0.00212 0.00986 -0.01422 170 4YZ -0.02215 0.00518 0.00049 -0.01221 -0.00690 171 21 H 1S 0.04301 0.00065 0.02144 0.03367 0.07033 172 2S 0.39996 0.48810 0.35733 0.12652 0.82424 173 22 C 1S -0.02120 -0.02734 0.02085 -0.01729 0.04300 174 2S 0.02515 0.04245 -0.03585 0.03951 -0.05439 175 2PX -0.12102 0.09881 0.00893 -0.09299 0.01693 176 2PY -0.00870 0.01022 0.05549 -0.04537 0.10260 177 2PZ 0.16110 -0.05943 0.03307 0.09167 0.04325 178 3S 0.21090 0.33447 -0.28967 0.16509 -0.81940 179 3PX -0.35976 0.27955 0.01107 -0.20644 0.05428 180 3PY -0.10545 -0.11275 0.09479 -0.06268 0.41625 181 3PZ 0.38970 -0.26536 0.09015 0.18687 0.11570 182 4XX -0.00626 -0.00130 0.00264 -0.00337 0.00194 183 4YY 0.00763 -0.01122 0.00110 0.00394 -0.00580 184 4ZZ -0.00235 -0.00077 0.00288 0.00047 0.00629 185 4XY -0.00771 -0.00447 -0.00416 -0.01255 0.00309 186 4XZ 0.01026 -0.00108 -0.00211 0.00986 -0.01423 187 4YZ 0.02215 0.00517 -0.00053 0.01222 0.00690 188 23 H 1S 0.04300 -0.00058 0.02145 0.03368 0.07036 189 2S 0.40007 -0.48605 0.36036 0.12592 0.82454 56 57 58 59 60 V V V V V Eigenvalues -- 0.19723 0.20300 0.21252 0.24290 0.24318 1 1 C 1S 0.00059 0.05801 -0.01864 -0.03504 0.01055 2 2S -0.01450 -0.11046 0.02461 0.04265 -0.03671 3 2PX -0.00345 0.02140 0.01886 0.15710 0.03255 4 2PY 0.07824 0.07857 -0.04660 0.21093 -0.05034 5 2PZ -0.04760 -0.00390 -0.00181 -0.12969 0.03348 6 3S 0.01021 -0.53202 0.30053 0.60398 0.09687 7 3PX 0.26917 0.18460 -0.08938 0.65687 0.04887 8 3PY 0.34009 0.71457 -0.20198 1.02410 -0.11931 9 3PZ -0.01908 -0.06270 0.07276 -0.60436 0.42561 10 4XX -0.00408 0.00397 -0.00437 -0.00463 -0.00329 11 4YY 0.00064 -0.00246 -0.00224 -0.00073 0.00225 12 4ZZ 0.00293 0.01009 0.00200 0.00079 0.00227 13 4XY -0.00898 -0.00172 -0.00236 -0.00662 0.00651 14 4XZ -0.00161 -0.00982 0.00094 -0.00059 0.00078 15 4YZ 0.00412 0.00894 0.00325 0.00396 -0.02055 16 2 H 1S -0.00846 0.03281 -0.01913 0.00816 0.02703 17 2S 0.36725 1.00385 -0.35795 0.93449 -0.04632 18 3 C 1S -0.01359 -0.08143 0.00856 -0.01372 0.00854 19 2S 0.01511 0.15593 -0.01273 0.02860 -0.00928 20 2PX -0.01891 -0.06566 0.04567 -0.03768 -0.11795 21 2PY 0.02536 -0.03852 0.02354 -0.09976 -0.06407 22 2PZ -0.03705 0.07641 -0.03240 0.08827 0.09289 23 3S 0.07337 0.80281 -0.24626 0.49899 -0.28326 24 3PX -0.09675 -0.45275 0.04801 -0.26555 -0.34152 25 3PY 0.04507 -0.40542 0.14598 -0.39897 -0.32442 26 3PZ -0.02024 0.68205 -0.06239 0.39965 0.48846 27 4XX -0.00275 0.00136 0.00256 -0.00215 0.00233 28 4YY -0.00810 -0.01527 -0.00032 -0.00947 0.00655 29 4ZZ 0.00073 -0.00357 -0.00317 0.01529 -0.00864 30 4XY 0.00094 0.00451 -0.00132 -0.00579 0.00483 31 4XZ 0.00206 -0.00025 0.00112 -0.00850 -0.00111 32 4YZ -0.00087 -0.00605 0.00087 -0.00937 -0.00373 33 4 C 1S 0.01359 0.08144 0.00851 -0.01333 -0.00910 34 2S -0.01513 -0.15593 -0.01265 0.02817 0.01041 35 2PX 0.01893 0.06570 0.04559 -0.04233 0.11631 36 2PY 0.02536 -0.03856 -0.02354 0.10244 -0.06000 37 2PZ 0.03701 -0.07642 -0.03235 0.09172 -0.08929 38 3S -0.07344 -0.80310 -0.24590 0.48631 0.30349 39 3PX 0.09684 0.45269 0.04763 -0.27865 0.33048 40 3PY 0.04500 -0.40577 -0.14577 0.41244 -0.30810 41 3PZ 0.02013 -0.68192 -0.06194 0.41805 -0.47208 42 4XX 0.00275 -0.00136 0.00256 -0.00205 -0.00241 43 4YY 0.00810 0.01526 -0.00033 -0.00917 -0.00693 44 4ZZ -0.00074 0.00357 -0.00317 0.01492 0.00925 45 4XY 0.00094 0.00451 0.00132 0.00559 0.00506 46 4XZ -0.00206 0.00025 0.00112 -0.00853 0.00076 47 4YZ -0.00087 -0.00605 -0.00086 0.00951 -0.00334 48 5 C 1S -0.00058 -0.05803 -0.01860 -0.03453 -0.01194 49 2S 0.01448 0.11049 0.02457 0.04107 0.03840 50 2PX 0.00344 -0.02135 0.01887 0.15823 -0.02615 51 2PY 0.07827 0.07858 0.04651 -0.20872 -0.05881 52 2PZ 0.04758 0.00386 -0.00183 -0.12807 -0.03872 53 3S -0.01037 0.53246 0.30007 0.60603 -0.07272 54 3PX -0.26927 -0.18451 -0.08919 0.65813 -0.02223 55 3PY 0.34024 0.71460 0.20156 -1.01846 -0.16058 56 3PZ 0.01910 0.06256 0.07283 -0.58626 -0.44983 57 4XX 0.00408 -0.00398 -0.00437 -0.00476 0.00310 58 4YY -0.00064 0.00247 -0.00223 -0.00066 -0.00229 59 4ZZ -0.00293 -0.01010 0.00200 0.00091 -0.00222 60 4XY -0.00897 -0.00172 0.00236 0.00637 0.00677 61 4XZ 0.00162 0.00982 0.00093 -0.00057 -0.00080 62 4YZ 0.00412 0.00893 -0.00325 -0.00312 -0.02070 63 6 H 1S 0.00844 -0.03283 -0.01908 0.00911 -0.02669 64 2S -0.36732 -1.00401 -0.35719 0.93188 0.08404 65 7 C 1S 0.09118 -0.02793 -0.00938 0.04562 -0.05384 66 2S -0.06291 0.07105 0.00253 -0.02956 0.06237 67 2PX -0.17533 0.00057 0.02547 0.10395 -0.19945 68 2PY -0.03150 -0.07779 -0.01905 0.03255 0.25485 69 2PZ -0.05799 -0.00879 -0.05155 -0.06769 -0.02522 70 3S -1.81729 0.05441 0.24816 -1.00414 0.88422 71 3PX -0.49520 0.16670 -0.04095 0.66094 -0.79786 72 3PY -0.46530 -0.46365 -0.02946 0.21285 1.09178 73 3PZ -0.37403 -0.19093 -0.10850 -0.64236 -0.07649 74 4XX 0.00349 -0.00390 0.00459 0.00984 0.00620 75 4YY 0.01319 -0.00021 -0.00162 -0.00126 -0.02277 76 4ZZ 0.00484 -0.00576 -0.00570 -0.00003 0.00881 77 4XY 0.00358 -0.00078 0.00327 0.00825 0.00665 78 4XZ -0.00232 0.00509 0.00018 -0.02512 0.00600 79 4YZ 0.00325 0.00258 -0.00856 -0.01160 -0.00243 80 8 H 1S -0.00074 -0.02882 -0.03633 -0.07106 0.02448 81 2S 0.04323 -0.42296 -0.30453 -0.11170 -0.15320 82 9 H 1S 0.00808 -0.01986 0.01888 -0.04255 0.04836 83 2S 1.16683 -0.37639 -0.02327 -0.15648 0.96104 84 10 C 1S -0.09119 0.02793 -0.00940 0.04338 0.05565 85 2S 0.06291 -0.07105 0.00257 -0.02700 -0.06353 86 2PX 0.17533 -0.00054 0.02542 0.09555 0.20349 87 2PY -0.03146 -0.07778 0.01899 -0.04243 0.25335 88 2PZ 0.05794 0.00875 -0.05154 -0.06903 0.02230 89 3S 1.81750 -0.05434 0.24820 -0.96686 -0.92418 90 3PX 0.49515 -0.16663 -0.04108 0.62673 0.82385 91 3PY -0.46504 -0.46357 0.02942 -0.25552 1.08232 92 3PZ 0.37418 0.19092 -0.10854 -0.64628 0.04989 93 4XX -0.00349 0.00390 0.00459 0.01006 -0.00580 94 4YY -0.01318 0.00021 -0.00162 -0.00214 0.02270 95 4ZZ -0.00485 0.00575 -0.00571 0.00031 -0.00880 96 4XY 0.00358 -0.00078 -0.00327 -0.00853 0.00631 97 4XZ 0.00232 -0.00509 0.00018 -0.02485 -0.00701 98 4YZ 0.00326 0.00259 0.00856 0.01167 -0.00197 99 11 H 1S 0.00074 0.02877 -0.03634 -0.07013 -0.02735 100 2S -0.04336 0.42260 -0.30458 -0.12059 0.14862 101 12 H 1S -0.00807 0.01988 0.01888 -0.04057 -0.05005 102 2S -1.16674 0.37644 -0.02324 -0.11675 -0.96657 103 13 H 1S 0.00208 -0.04002 -0.00957 0.03937 -0.01357 104 2S 0.01976 -1.34330 0.25809 -0.75921 -0.68902 105 14 H 1S -0.00209 0.04002 -0.00958 0.03873 0.01517 106 2S -0.01959 1.34348 0.25729 -0.78559 0.65787 107 15 C 1S -0.00002 -0.00003 -0.11819 -0.00802 -0.00017 108 2S 0.00002 0.00005 0.18984 0.02426 0.00050 109 2PX 0.00002 0.00008 0.23630 0.03429 0.00071 110 2PY 0.02592 0.03025 -0.00009 0.00121 -0.05933 111 2PZ -0.00003 0.00000 0.00896 -0.04424 -0.00090 112 3S 0.00021 0.00035 1.61126 0.09524 0.00211 113 3PX 0.00010 0.00023 0.92977 0.05238 0.00118 114 3PY -0.01413 0.21546 -0.00056 0.00399 -0.20286 115 3PZ -0.00009 -0.00002 -0.10485 -0.11767 -0.00244 116 4XX 0.00000 0.00000 -0.00115 0.00293 0.00006 117 4YY 0.00000 -0.00001 -0.02811 -0.00802 -0.00017 118 4ZZ 0.00000 0.00001 0.02832 0.00730 0.00015 119 4XY 0.00037 -0.00227 0.00000 -0.00011 0.00526 120 4XZ 0.00000 0.00000 0.01325 0.00178 0.00004 121 4YZ -0.00531 0.00119 -0.00001 -0.00001 0.00037 122 16 H 1S 0.00000 0.00001 0.04471 0.00892 0.00019 123 2S -0.00009 0.00003 0.01756 -0.08198 -0.00166 124 17 H 1S 0.00001 0.00002 0.04829 0.02839 0.00058 125 2S 0.00003 -0.00011 -0.49712 0.11672 0.00236 126 18 O 1S 0.00303 -0.00577 0.03327 -0.00518 0.00170 127 2S -0.00957 0.00168 -0.03141 0.02437 0.00535 128 2PX -0.00776 -0.03860 0.16270 0.06569 0.05356 129 2PY -0.02382 0.01745 -0.21564 -0.02107 -0.01350 130 2PZ 0.04720 0.01207 -0.13278 -0.00972 -0.03885 131 3S -0.00473 0.11735 -0.53558 0.00124 -0.04991 132 3PX 0.00153 -0.06957 0.31838 0.08418 0.08343 133 3PY -0.00407 0.06779 -0.48011 -0.03319 -0.04693 134 3PZ 0.07385 0.01833 -0.23583 -0.02403 -0.07609 135 4XX -0.00324 -0.00254 0.00767 -0.00213 0.00448 136 4YY -0.00282 0.00025 0.01362 0.00672 0.00195 137 4ZZ 0.00685 -0.00603 0.01909 0.00283 0.00118 138 4XY 0.00372 -0.00213 -0.00367 -0.00089 0.00089 139 4XZ -0.00372 0.00093 0.01160 0.00224 0.00080 140 4YZ -0.00211 0.00105 0.00748 0.00186 -0.00032 141 19 O 1S -0.00302 0.00579 0.03321 -0.00511 -0.00190 142 2S 0.00957 -0.00171 -0.03136 0.02461 -0.00436 143 2PX 0.00781 0.03869 0.16262 0.06782 -0.05082 144 2PY -0.02377 0.01757 0.21561 0.02155 -0.01260 145 2PZ -0.04724 -0.01215 -0.13274 -0.01137 0.03839 146 3S 0.00460 -0.11758 -0.53455 -0.00085 0.04978 147 3PX -0.00144 0.06974 0.31824 0.08736 -0.07988 148 3PY -0.00394 0.06806 0.47985 0.03500 -0.04547 149 3PZ -0.07391 -0.01844 -0.23575 -0.02716 0.07502 150 4XX 0.00325 0.00254 0.00764 -0.00194 -0.00456 151 4YY 0.00282 -0.00024 0.01360 0.00681 -0.00168 152 4ZZ -0.00685 0.00603 0.01906 0.00287 -0.00105 153 4XY 0.00372 -0.00213 0.00368 0.00086 0.00092 154 4XZ 0.00372 -0.00092 0.01160 0.00228 -0.00071 155 4YZ -0.00211 0.00104 -0.00748 -0.00185 -0.00039 156 20 C 1S 0.05192 0.00387 0.04853 0.01514 -0.01176 157 2S -0.07149 -0.03033 -0.09893 -0.03218 0.03481 158 2PX 0.05306 -0.04203 0.06710 0.04218 -0.02872 159 2PY -0.01401 -0.02039 -0.14944 -0.03655 0.03030 160 2PZ 0.14407 -0.00063 0.03272 -0.03280 -0.03775 161 3S -0.84155 0.21150 -0.67200 -0.15878 0.05180 162 3PX -0.08787 -0.06388 0.07696 -0.00299 -0.09254 163 3PY -0.06135 -0.31904 -0.25508 -0.04596 0.19764 164 3PZ 0.42812 0.03399 0.02908 -0.02545 -0.11268 165 4XX 0.00322 0.00275 0.00243 0.00306 -0.00187 166 4YY 0.01197 0.00214 0.00276 -0.00136 0.00169 167 4ZZ 0.00083 -0.00234 0.00043 0.00116 0.00064 168 4XY 0.00185 -0.00137 -0.01312 -0.00721 0.00058 169 4XZ -0.00345 -0.00008 -0.00096 -0.00159 0.00568 170 4YZ 0.00719 0.00171 0.00855 0.00377 -0.00251 171 21 H 1S 0.02919 0.00181 -0.02291 -0.00227 -0.01261 172 2S 0.86423 0.15958 0.59987 0.09132 -0.26986 173 22 C 1S -0.05190 -0.00383 0.04857 0.01456 0.01236 174 2S 0.07143 0.03025 -0.09899 -0.03059 -0.03605 175 2PX -0.05302 0.04205 0.06700 0.04087 0.03042 176 2PY -0.01396 -0.02030 0.14940 0.03529 0.03176 177 2PZ -0.14404 0.00069 0.03290 -0.03454 0.03633 178 3S 0.84124 -0.21200 -0.67259 -0.15505 -0.05801 179 3PX 0.08794 0.06386 0.07648 -0.00650 0.09245 180 3PY -0.06123 -0.31882 0.25513 0.03813 0.19927 181 3PZ -0.42803 -0.03391 0.02960 -0.03096 0.11144 182 4XX -0.00322 -0.00274 0.00243 0.00298 0.00199 183 4YY -0.01198 -0.00214 0.00278 -0.00131 -0.00174 184 4ZZ -0.00083 0.00234 0.00043 0.00118 -0.00060 185 4XY 0.00185 -0.00137 0.01313 0.00718 0.00087 186 4XZ 0.00345 0.00008 -0.00096 -0.00135 -0.00574 187 4YZ 0.00719 0.00171 -0.00856 -0.00366 -0.00266 188 23 H 1S -0.02921 -0.00182 -0.02293 -0.00286 0.01249 189 2S -0.86388 -0.15906 0.60069 0.07881 0.27300 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 -0.02257 -0.05267 0.05191 0.01303 0.00626 2 2S 0.02682 0.06031 -0.04471 0.01093 0.06159 3 2PX 0.01646 0.16505 0.06280 -0.05343 0.00464 4 2PY 0.02322 0.03919 -0.12545 0.02923 0.00234 5 2PZ -0.05190 -0.02410 -0.22901 -0.01027 0.01483 6 3S 0.61964 1.30183 -1.52028 -0.39187 -0.48294 7 3PX -0.00489 0.63354 0.41231 -0.00977 0.00139 8 3PY 0.09716 0.09379 -0.87576 -0.10845 -0.31434 9 3PZ -0.12089 -0.28429 -1.42289 -0.09665 -0.19162 10 4XX 0.00045 -0.00791 -0.00034 -0.01061 -0.00651 11 4YY 0.01374 0.01972 -0.00196 0.00875 0.00472 12 4ZZ -0.01529 -0.01835 0.00957 0.00543 0.00784 13 4XY 0.01028 -0.00893 -0.00472 -0.01042 0.01102 14 4XZ 0.00452 0.01095 0.00359 -0.00040 -0.00053 15 4YZ -0.00073 0.01670 0.01762 0.00295 0.00668 16 2 H 1S 0.06992 0.07945 -0.02808 0.03989 0.00381 17 2S 0.00641 -0.10537 -0.41951 0.12454 -0.15025 18 3 C 1S -0.01994 -0.04521 -0.06139 -0.01584 -0.01481 19 2S 0.01983 0.05053 0.04011 0.03192 0.00783 20 2PX -0.03738 -0.06464 0.03426 0.03047 -0.01094 21 2PY 0.06458 0.19068 -0.04319 0.01172 -0.02407 22 2PZ 0.10271 -0.02052 -0.14395 -0.04154 -0.04372 23 3S 0.47132 1.31535 2.01069 0.39236 0.65593 24 3PX -0.21288 -0.24027 0.29177 0.08920 0.06457 25 3PY 0.25139 1.30129 -0.74417 0.15861 0.23451 26 3PZ 0.44768 0.07384 -1.18427 -0.20543 -0.43587 27 4XX 0.00196 0.00435 0.00310 -0.00270 -0.00744 28 4YY -0.01176 -0.02229 0.00823 -0.00181 0.00672 29 4ZZ 0.00579 0.01555 -0.02129 0.00651 0.00174 30 4XY 0.00185 -0.00179 0.01164 -0.00156 0.00107 31 4XZ -0.00624 -0.01613 -0.00158 0.00120 -0.01036 32 4YZ -0.00579 -0.00177 -0.03136 -0.00043 0.00211 33 4 C 1S 0.01997 0.04513 -0.06146 0.01578 0.01481 34 2S -0.01989 -0.05047 0.04018 -0.03188 -0.00786 35 2PX 0.03748 0.06472 0.03416 -0.03040 0.01094 36 2PY 0.06433 0.19074 0.04288 0.01177 -0.02403 37 2PZ -0.10292 0.02028 -0.14401 0.04143 0.04372 38 3S -0.47246 -1.31291 2.01248 -0.39050 -0.65586 39 3PX 0.21346 0.24085 0.29141 -0.08893 -0.06445 40 3PY 0.25032 1.30214 0.74191 0.15939 0.23464 41 3PZ -0.44860 -0.07562 -1.18438 0.20435 0.43579 42 4XX -0.00195 -0.00435 0.00310 0.00270 0.00744 43 4YY 0.01178 0.02230 0.00821 0.00181 -0.00672 44 4ZZ -0.00582 -0.01557 -0.02128 -0.00653 -0.00175 45 4XY 0.00184 -0.00179 -0.01163 -0.00158 0.00108 46 4XZ 0.00625 0.01613 -0.00159 -0.00120 0.01037 47 4YZ -0.00582 -0.00174 0.03135 -0.00040 0.00212 48 5 C 1S 0.02262 0.05274 0.05185 -0.01299 -0.00626 49 2S -0.02689 -0.06036 -0.04464 -0.01098 -0.06162 50 2PX -0.01675 -0.16495 0.06297 0.05351 -0.00468 51 2PY 0.02375 0.03935 0.12532 0.02932 0.00240 52 2PZ 0.05219 0.02383 -0.22907 0.01002 -0.01483 53 3S -0.62046 -1.30378 -1.51878 0.39051 0.48295 54 3PX 0.00360 -0.63297 0.41306 0.01018 -0.00147 55 3PY 0.09951 0.09495 0.87528 -0.10771 -0.31422 56 3PZ 0.12210 0.28262 -1.42329 0.09539 0.19164 57 4XX -0.00045 0.00790 -0.00036 0.01061 0.00651 58 4YY -0.01373 -0.01971 -0.00193 -0.00875 -0.00471 59 4ZZ 0.01529 0.01836 0.00955 -0.00543 -0.00785 60 4XY 0.01026 -0.00893 0.00474 -0.01042 0.01102 61 4XZ -0.00452 -0.01094 0.00360 0.00041 0.00052 62 4YZ -0.00072 0.01669 -0.01764 0.00294 0.00668 63 6 H 1S -0.06994 -0.07950 -0.02793 -0.03992 -0.00378 64 2S -0.00876 0.10498 -0.41950 -0.12482 0.15012 65 7 C 1S 0.01088 0.01794 0.01191 -0.00335 0.00384 66 2S -0.00004 -0.02396 -0.00976 -0.00581 -0.01644 67 2PX 0.12702 0.09751 0.00797 0.07069 0.00511 68 2PY 0.19879 0.14030 0.07212 -0.04720 0.02483 69 2PZ 0.18137 -0.24954 -0.03165 -0.02266 0.02770 70 3S -0.25182 -0.27055 -0.49714 0.19183 0.07189 71 3PX 0.65267 0.41302 0.11281 0.05753 0.02038 72 3PY 0.70993 0.52215 0.29448 -0.22111 0.12659 73 3PZ 0.61630 -1.00777 0.12988 -0.02502 0.17231 74 4XX 0.00760 -0.00337 -0.00197 0.01236 0.00457 75 4YY -0.01257 -0.00849 0.01261 0.00219 -0.00102 76 4ZZ 0.01054 0.01301 -0.01022 -0.01119 0.00075 77 4XY -0.00379 -0.00256 0.02351 -0.00266 0.00149 78 4XZ -0.00328 -0.01072 0.00383 0.00301 -0.00017 79 4YZ -0.00444 0.00441 -0.00494 0.00141 0.00077 80 8 H 1S 0.06271 0.00500 -0.03235 -0.04679 0.00196 81 2S 1.30617 -0.62446 0.18568 -0.23505 0.19386 82 9 H 1S -0.00573 -0.01389 -0.04456 0.02866 0.01231 83 2S -0.47072 0.15899 0.07137 -0.25762 -0.02315 84 10 C 1S -0.01097 -0.01792 0.01192 0.00336 -0.00384 85 2S 0.00010 0.02395 -0.00978 0.00578 0.01644 86 2PX -0.12731 -0.09747 0.00807 -0.07063 -0.00512 87 2PY 0.19876 0.14030 -0.07233 -0.04719 0.02480 88 2PZ -0.18131 0.24946 -0.03195 0.02270 -0.02770 89 3S 0.25381 0.26986 -0.49717 -0.19226 -0.07189 90 3PX -0.65418 -0.41277 0.11314 -0.05736 -0.02041 91 3PY 0.71007 0.52216 -0.29510 -0.22140 0.12655 92 3PZ -0.61527 1.00778 0.12860 0.02517 -0.17227 93 4XX -0.00763 0.00338 -0.00197 -0.01236 -0.00457 94 4YY 0.01257 0.00851 0.01260 -0.00219 0.00102 95 4ZZ -0.01054 -0.01303 -0.01020 0.01118 -0.00075 96 4XY -0.00377 -0.00260 -0.02351 -0.00267 0.00149 97 4XZ 0.00333 0.01072 0.00382 -0.00301 0.00017 98 4YZ -0.00447 0.00441 0.00492 0.00143 0.00076 99 11 H 1S -0.06258 -0.00502 -0.03235 0.04672 -0.00194 100 2S -1.30605 0.62471 0.18464 0.23523 -0.19376 101 12 H 1S 0.00582 0.01381 -0.04457 -0.02868 -0.01232 102 2S 0.47109 -0.15883 0.07167 0.25757 0.02313 103 13 H 1S 0.02289 0.06796 0.08764 -0.00280 0.02644 104 2S -0.45883 0.17264 0.19499 0.12667 0.18598 105 14 H 1S -0.02298 -0.06786 0.08773 0.00288 -0.02645 106 2S 0.46051 -0.17239 0.19524 -0.12656 -0.18596 107 15 C 1S 0.00000 0.00000 -0.00291 -0.00001 -0.00001 108 2S -0.00001 -0.00001 -0.00489 -0.00003 0.00001 109 2PX -0.00002 -0.00001 0.00338 -0.00003 -0.00002 110 2PY 0.02139 0.00190 0.00004 -0.03263 -0.34541 111 2PZ 0.00002 0.00000 -0.00927 -0.00001 0.00002 112 3S 0.00000 -0.00001 0.02548 0.00031 0.00018 113 3PX -0.00001 0.00001 0.04982 0.00011 0.00012 114 3PY -0.08071 0.01691 0.00041 -0.94172 0.13296 115 3PZ 0.00005 -0.00001 -0.02526 -0.00015 -0.00002 116 4XX 0.00000 0.00000 -0.00108 0.00000 0.00000 117 4YY 0.00001 0.00000 -0.00498 0.00000 -0.00001 118 4ZZ -0.00001 0.00000 0.00101 0.00000 0.00001 119 4XY 0.00121 0.00072 -0.00001 0.01232 0.02169 120 4XZ 0.00000 0.00000 0.00178 0.00000 0.00000 121 4YZ -0.00467 -0.00091 0.00000 0.00450 -0.00611 122 16 H 1S 0.00000 0.00001 0.00936 0.00001 0.00001 123 2S 0.00002 0.00000 0.00361 -0.00010 -0.00001 124 17 H 1S -0.00002 -0.00001 0.00405 -0.00001 0.00002 125 2S -0.00006 0.00002 0.02601 0.00003 -0.00007 126 18 O 1S 0.00148 0.00156 0.00071 -0.02052 -0.03943 127 2S -0.01867 0.01698 -0.00104 0.05547 0.02453 128 2PX -0.00891 0.00540 0.00405 0.21015 0.19611 129 2PY -0.03111 -0.00190 -0.01642 -0.07455 0.00619 130 2PZ 0.03826 -0.00242 -0.01070 -0.13826 -0.12036 131 3S 0.05964 -0.10214 -0.02481 0.19566 0.93423 132 3PX 0.05479 -0.04175 -0.00486 0.50972 0.38658 133 3PY -0.02176 0.00087 0.00424 -0.20643 0.29353 134 3PZ 0.02752 0.00811 -0.00090 -0.33748 -0.26315 135 4XX -0.00186 0.00650 -0.00258 0.00338 -0.01616 136 4YY -0.00868 0.00745 0.00171 -0.00974 -0.00149 137 4ZZ 0.00262 0.00356 0.00178 0.00277 -0.02685 138 4XY 0.00533 0.00118 0.00084 0.02203 -0.02848 139 4XZ -0.00537 0.00133 0.00106 0.00176 -0.01162 140 4YZ -0.00365 0.00513 -0.00050 -0.01348 0.00894 141 19 O 1S -0.00148 -0.00156 0.00070 0.02053 0.03944 142 2S 0.01864 -0.01699 -0.00098 -0.05548 -0.02450 143 2PX 0.00883 -0.00541 0.00426 -0.21015 -0.19606 144 2PY -0.03113 -0.00188 0.01649 -0.07453 0.00621 145 2PZ -0.03829 0.00244 -0.01084 0.13829 0.12035 146 3S -0.05967 0.10212 -0.02471 -0.19602 -0.93452 147 3PX -0.05487 0.04171 -0.00442 -0.50968 -0.38651 148 3PY -0.02177 0.00084 -0.00406 -0.20632 0.29367 149 3PZ -0.02753 -0.00809 -0.00122 0.33752 0.26319 150 4XX 0.00186 -0.00650 -0.00257 -0.00338 0.01617 151 4YY 0.00867 -0.00745 0.00171 0.00974 0.00151 152 4ZZ -0.00263 -0.00356 0.00178 -0.00276 0.02687 153 4XY 0.00533 0.00117 -0.00086 0.02202 -0.02848 154 4XZ 0.00538 -0.00134 0.00107 -0.00175 0.01163 155 4YZ -0.00365 0.00513 0.00050 -0.01348 0.00894 156 20 C 1S 0.04397 -0.01575 -0.00553 0.01644 -0.10929 157 2S -0.08044 0.02067 0.02748 0.02449 0.10565 158 2PX 0.05162 -0.03571 -0.00330 -0.14078 -0.11448 159 2PY 0.00204 -0.01254 -0.01344 0.23687 -0.16478 160 2PZ 0.11190 -0.08275 -0.03869 0.09516 0.24878 161 3S -0.76714 0.31138 0.13447 -1.23572 2.60543 162 3PX -0.10671 0.13951 0.05328 -0.67961 -1.08470 163 3PY 0.16413 -0.05974 0.08601 1.77538 -1.84331 164 3PZ 0.44624 -0.23762 -0.00802 0.36221 1.04332 165 4XX 0.00362 -0.00040 0.00157 -0.00171 0.01135 166 4YY 0.00764 -0.00532 0.00592 0.02372 -0.02631 167 4ZZ -0.00130 -0.00168 -0.00283 -0.00712 0.00870 168 4XY 0.00037 0.00090 0.00608 -0.00491 0.00248 169 4XZ -0.00694 0.00197 -0.00532 0.01626 0.01081 170 4YZ 0.00413 -0.00114 0.00177 -0.00045 0.00496 171 21 H 1S 0.03620 -0.02345 0.00055 -0.04911 -0.07987 172 2S 0.69437 -0.35923 -0.21783 -0.30140 1.11712 173 22 C 1S -0.04397 0.01573 -0.00554 -0.01645 0.10929 174 2S 0.08047 -0.02062 0.02755 -0.02447 -0.10568 175 2PX -0.05161 0.03565 -0.00347 0.14073 0.11455 176 2PY 0.00203 -0.01255 0.01325 0.23685 -0.16476 177 2PZ -0.11182 0.08271 -0.03872 -0.09517 -0.24877 178 3S 0.76709 -0.31108 0.13393 1.23589 -2.60529 179 3PX 0.10678 -0.13946 0.05280 0.67967 1.08475 180 3PY 0.16418 -0.05989 -0.08744 1.77526 -1.84342 181 3PZ -0.44608 0.23756 -0.00794 -0.36217 -1.04324 182 4XX -0.00363 0.00040 0.00157 0.00173 -0.01134 183 4YY -0.00763 0.00533 0.00594 -0.02371 0.02631 184 4ZZ 0.00130 0.00168 -0.00284 0.00711 -0.00870 185 4XY 0.00036 0.00088 -0.00608 -0.00492 0.00249 186 4XZ 0.00694 -0.00197 -0.00530 -0.01626 -0.01081 187 4YZ 0.00414 -0.00114 -0.00177 -0.00044 0.00496 188 23 H 1S -0.03617 0.02344 0.00048 0.04910 0.07989 189 2S -0.69413 0.35880 -0.21857 0.30122 -1.11728 66 67 68 69 70 V V V V V Eigenvalues -- 0.43552 0.47078 0.48268 0.48732 0.50574 1 1 C 1S 0.07625 0.00675 0.04853 0.01037 -0.00189 2 2S -0.06356 -0.11356 0.00600 0.03890 -0.02980 3 2PX -0.08881 0.10267 0.12982 -0.14266 0.01789 4 2PY -0.12635 -0.06460 -0.06714 0.04987 0.03003 5 2PZ 0.16752 -0.08936 -0.11057 0.09111 -0.30095 6 3S -2.15793 -0.00999 -2.35272 -0.27916 -0.19105 7 3PX -0.72276 -0.04419 0.78406 0.34857 -0.10201 8 3PY -1.79907 0.04560 -1.08229 -0.25058 -0.14258 9 3PZ 0.25998 0.15808 -2.28318 -0.26727 0.48191 10 4XX 0.00392 -0.01018 -0.01328 -0.00328 0.02659 11 4YY 0.00238 0.00729 -0.00982 -0.00006 -0.00480 12 4ZZ -0.01308 -0.00747 0.02340 0.01634 -0.01566 13 4XY 0.00539 -0.00748 -0.00470 -0.01587 0.01494 14 4XZ 0.00925 0.01511 0.01108 0.01680 0.00324 15 4YZ 0.01644 -0.01783 0.01280 0.02505 -0.02606 16 2 H 1S 0.08707 0.05097 -0.03832 -0.01640 -0.04427 17 2S -0.73452 0.00405 -0.27727 -0.04345 -0.05325 18 3 C 1S -0.09086 -0.00821 -0.03934 -0.01127 -0.00342 19 2S 0.02614 -0.05816 0.01509 -0.16084 -0.30061 20 2PX 0.08714 0.17995 0.01936 0.17621 -0.01670 21 2PY 0.17878 0.04533 -0.21597 -0.25582 0.10611 22 2PZ -0.06276 0.12367 -0.19479 -0.07020 0.17615 23 3S 3.40751 0.14620 1.77269 0.42049 0.32184 24 3PX 0.60514 -0.14833 0.49509 -0.19975 0.03197 25 3PY 2.40415 -0.16014 -1.52148 0.30073 -0.17425 26 3PZ -1.28393 -0.14676 -2.38721 0.03227 -0.18735 27 4XX 0.00366 0.00116 0.00032 0.00930 0.00717 28 4YY -0.01032 0.00333 0.02150 -0.05325 -0.02524 29 4ZZ 0.00674 -0.02074 -0.01182 0.00061 -0.04693 30 4XY -0.00265 0.00772 -0.00231 -0.00506 0.00580 31 4XZ -0.00370 0.00284 -0.00767 0.00927 0.02641 32 4YZ 0.01068 -0.01671 0.00621 0.02107 -0.00616 33 4 C 1S 0.09086 -0.00824 0.03934 -0.01126 -0.00341 34 2S -0.02619 -0.05811 -0.01508 -0.16081 -0.30058 35 2PX -0.08715 0.17995 -0.01929 0.17616 -0.01684 36 2PY 0.17883 -0.04510 -0.21601 0.25573 -0.10608 37 2PZ 0.06270 0.12347 0.19495 -0.07023 0.17615 38 3S -3.40735 0.14741 -1.77278 0.42005 0.32159 39 3PX -0.60459 -0.14795 -0.49532 -0.19985 0.03205 40 3PY 2.40459 0.16172 -1.52064 -0.30157 0.17373 41 3PZ 1.28330 -0.14875 2.38759 0.03315 -0.18695 42 4XX -0.00366 0.00115 -0.00032 0.00929 0.00716 43 4YY 0.01032 0.00337 -0.02148 -0.05326 -0.02523 44 4ZZ -0.00674 -0.02075 0.01181 0.00064 -0.04692 45 4XY -0.00265 -0.00772 -0.00232 0.00504 -0.00581 46 4XZ 0.00371 0.00284 0.00767 0.00926 0.02641 47 4YZ 0.01067 0.01670 0.00624 -0.02106 0.00615 48 5 C 1S -0.07624 0.00679 -0.04853 0.01035 -0.00189 49 2S 0.06357 -0.11351 -0.00610 0.03893 -0.02980 50 2PX 0.08873 0.10275 -0.12963 -0.14271 0.01771 51 2PY -0.12640 0.06458 -0.06701 -0.04985 -0.03011 52 2PZ -0.16753 -0.08947 0.11059 0.09126 -0.30086 53 3S 2.15781 -0.01198 2.35292 -0.27838 -0.19076 54 3PX 0.72252 -0.04337 -0.78412 0.34824 -0.10203 55 3PY -1.79912 -0.04472 -1.08177 0.25020 0.14264 56 3PZ -0.25965 0.15599 2.28372 -0.26656 0.48232 57 4XX -0.00392 -0.01019 0.01326 -0.00327 0.02659 58 4YY -0.00237 0.00730 0.00985 -0.00007 -0.00478 59 4ZZ 0.01307 -0.00746 -0.02341 0.01634 -0.01568 60 4XY 0.00539 0.00750 -0.00469 0.01587 -0.01494 61 4XZ -0.00925 0.01511 -0.01108 0.01679 0.00323 62 4YZ 0.01644 0.01781 0.01282 -0.02505 0.02606 63 6 H 1S -0.08705 0.05096 0.03842 -0.01637 -0.04425 64 2S 0.73443 0.00390 0.27726 -0.04342 -0.05326 65 7 C 1S -0.05513 -0.00112 -0.01134 0.00269 0.00002 66 2S -0.01997 -0.05975 0.00337 -0.03140 -0.02590 67 2PX -0.10088 0.13087 0.11115 0.09595 -0.10952 68 2PY -0.03742 -0.13585 0.20399 0.18402 -0.18490 69 2PZ 0.04930 0.07623 -0.06180 -0.08313 -0.07399 70 3S 1.77136 0.12257 0.10753 -0.00971 0.18520 71 3PX -1.19949 -0.12374 0.31824 -0.10210 0.06930 72 3PY 0.28976 0.11844 1.16088 -0.16117 0.20119 73 3PZ 1.29960 -0.12798 0.01317 0.13425 0.09841 74 4XX -0.01215 0.02857 0.02015 -0.00500 -0.00667 75 4YY 0.00252 -0.02828 -0.00835 0.02650 -0.03809 76 4ZZ 0.00424 -0.01171 -0.01228 -0.02126 0.04463 77 4XY 0.00208 -0.01469 0.00866 -0.00408 0.02390 78 4XZ 0.02779 0.00253 0.00737 0.01478 -0.02431 79 4YZ 0.00110 -0.01623 -0.00117 0.00474 0.00339 80 8 H 1S 0.06893 -0.07654 -0.05933 -0.02488 0.12947 81 2S 0.25757 -0.03264 0.21475 0.05796 -0.04957 82 9 H 1S 0.04496 0.11382 0.06266 0.00741 -0.11362 83 2S 0.28595 -0.09331 -0.03044 -0.03077 0.04430 84 10 C 1S 0.05513 -0.00113 0.01133 0.00269 0.00001 85 2S 0.01998 -0.05976 -0.00342 -0.03138 -0.02588 86 2PX 0.10087 0.13102 -0.11104 0.09586 -0.10958 87 2PY -0.03745 0.13580 0.20423 -0.18401 0.18487 88 2PZ -0.04931 0.07608 0.06180 -0.08303 -0.07400 89 3S -1.77133 0.12265 -0.10741 -0.00975 0.18517 90 3PX 1.19930 -0.12347 -0.31835 -0.10223 0.06916 91 3PY 0.28931 -0.11956 1.16069 0.16166 -0.20085 92 3PZ -1.29986 -0.12807 -0.01373 0.13426 0.09858 93 4XX 0.01213 0.02859 -0.02011 -0.00500 -0.00667 94 4YY -0.00251 -0.02827 0.00831 0.02650 -0.03810 95 4ZZ -0.00423 -0.01174 0.01227 -0.02125 0.04463 96 4XY 0.00208 0.01470 0.00866 0.00409 -0.02390 97 4XZ -0.02780 0.00252 -0.00736 0.01478 -0.02428 98 4YZ 0.00111 0.01624 -0.00117 -0.00477 -0.00335 99 11 H 1S -0.06897 -0.07666 0.05929 -0.02484 0.12950 100 2S -0.25751 -0.03259 -0.21483 0.05789 -0.04957 101 12 H 1S -0.04492 0.11390 -0.06253 0.00740 -0.11360 102 2S -0.28600 -0.09338 0.03033 -0.03073 0.04430 103 13 H 1S -0.04303 -0.00055 -0.03503 -0.10836 -0.10307 104 2S 0.99326 -0.08115 0.48798 -0.02952 -0.04168 105 14 H 1S 0.04302 -0.00056 0.03507 -0.10829 -0.10302 106 2S -0.99324 -0.08082 -0.48805 -0.02957 -0.04169 107 15 C 1S 0.00000 0.00507 0.00000 0.00297 0.01420 108 2S 0.00000 -0.28768 -0.00009 -0.24096 -0.11624 109 2PX -0.00002 -0.37677 -0.00008 -0.46268 -0.23507 110 2PY 0.07962 -0.00015 0.21607 -0.00007 0.00000 111 2PZ -0.00002 0.16358 0.00008 -0.04652 -0.07761 112 3S -0.00003 0.77682 0.00022 0.56227 0.14376 113 3PX 0.00000 0.81108 0.00012 1.06138 0.33965 114 3PY -0.00701 0.00031 -0.25590 0.00020 0.00004 115 3PZ 0.00008 -0.35839 -0.00016 0.13603 0.27209 116 4XX 0.00000 -0.02731 -0.00001 0.00529 0.01894 117 4YY 0.00000 0.04092 0.00002 0.01631 0.01109 118 4ZZ 0.00000 -0.00172 0.00000 -0.02060 -0.01367 119 4XY -0.00517 0.00000 -0.01082 0.00000 0.00000 120 4XZ 0.00000 0.00233 -0.00001 0.03194 0.00196 121 4YZ 0.00291 0.00000 -0.00304 0.00000 0.00001 122 16 H 1S 0.00002 -0.00252 -0.00005 0.19721 0.08024 123 2S 0.00002 0.02733 -0.00002 0.20375 0.12786 124 17 H 1S -0.00001 0.03607 0.00001 -0.06189 -0.02965 125 2S -0.00003 0.02051 0.00002 -0.03624 -0.12334 126 18 O 1S 0.00431 0.01239 0.00557 -0.00026 -0.00861 127 2S -0.03213 -0.00219 -0.01297 0.08491 0.06228 128 2PX -0.06332 -0.10441 -0.05503 -0.05979 -0.02801 129 2PY 0.01035 0.06613 0.01698 0.04706 0.10932 130 2PZ 0.00574 0.02802 0.03820 -0.08024 -0.14353 131 3S 0.00766 -0.31745 -0.07913 -0.41189 -0.20983 132 3PX -0.03930 0.07198 -0.01402 -0.03385 -0.02318 133 3PY 0.00049 -0.28063 -0.00128 -0.14217 -0.05496 134 3PZ 0.02359 0.03022 0.01579 -0.09140 -0.03175 135 4XX -0.00494 0.03484 -0.00565 0.01420 -0.00663 136 4YY -0.01062 -0.06146 -0.00718 -0.01549 -0.00578 137 4ZZ -0.00236 0.03796 0.01305 0.04761 0.01192 138 4XY 0.00460 0.02822 0.02221 0.02601 0.00351 139 4XZ 0.00106 0.00410 -0.00738 0.01172 0.03733 140 4YZ -0.00453 -0.01167 -0.01164 -0.00595 0.00326 141 19 O 1S -0.00431 0.01240 -0.00556 -0.00026 -0.00861 142 2S 0.03217 -0.00216 0.01295 0.08490 0.06228 143 2PX 0.06334 -0.10441 0.05496 -0.05978 -0.02803 144 2PY 0.01036 -0.06616 0.01694 -0.04709 -0.10929 145 2PZ -0.00577 0.02800 -0.03813 -0.08031 -0.14352 146 3S -0.00763 -0.31773 0.07908 -0.41184 -0.20973 147 3PX 0.03930 0.07207 0.01410 -0.03364 -0.02311 148 3PY 0.00044 0.28071 -0.00113 0.14218 0.05497 149 3PZ -0.02363 0.03022 -0.01575 -0.09144 -0.03182 150 4XX 0.00494 0.03483 0.00569 0.01419 -0.00662 151 4YY 0.01062 -0.06145 0.00713 -0.01550 -0.00578 152 4ZZ 0.00236 0.03798 -0.01303 0.04761 0.01192 153 4XY 0.00460 -0.02825 0.02219 -0.02603 -0.00352 154 4XZ -0.00106 0.00410 0.00738 0.01173 0.03731 155 4YZ -0.00453 0.01167 -0.01163 0.00594 -0.00326 156 20 C 1S 0.01374 -0.00814 0.01265 0.00986 0.01873 157 2S -0.03209 -0.19197 -0.08245 0.04570 -0.10564 158 2PX 0.05429 -0.08914 0.13661 -0.15303 0.04667 159 2PY -0.01517 0.31215 -0.03301 -0.03250 -0.15504 160 2PZ -0.00718 0.19950 -0.02994 -0.18395 -0.25127 161 3S -0.22184 0.04036 0.02823 -0.00076 0.07828 162 3PX -0.07279 0.10075 -0.13430 0.26872 -0.00635 163 3PY 0.00507 -0.39998 -0.15596 0.11777 0.13885 164 3PZ 0.00631 -0.28628 0.04597 0.14191 0.28005 165 4XX -0.00093 0.01307 -0.01044 0.01254 -0.01140 166 4YY -0.00051 -0.06761 -0.00208 0.00047 -0.00392 167 4ZZ 0.00005 0.00999 0.00935 0.00676 0.01966 168 4XY -0.00125 -0.00022 -0.00384 0.00750 -0.01784 169 4XZ -0.00356 0.03391 -0.00248 -0.01448 -0.01265 170 4YZ 0.00073 -0.00281 0.00340 -0.01021 0.00185 171 21 H 1S 0.02030 -0.12544 0.04229 0.08168 0.11494 172 2S 0.14679 0.00096 0.22679 -0.14822 0.09045 173 22 C 1S -0.01374 -0.00813 -0.01267 0.00983 0.01874 174 2S 0.03211 -0.19204 0.08227 0.04574 -0.10565 175 2PX -0.05427 -0.08915 -0.13661 -0.15309 0.04678 176 2PY -0.01514 -0.31212 -0.03335 0.03253 0.15506 177 2PZ 0.00708 0.19951 0.03020 -0.18399 -0.25130 178 3S 0.22180 0.04018 -0.02826 -0.00019 0.07830 179 3PX 0.07282 0.10080 0.13429 0.26853 -0.00674 180 3PY 0.00505 0.39982 -0.15547 -0.11747 -0.13890 181 3PZ -0.00624 -0.28638 -0.04631 0.14219 0.28015 182 4XX 0.00092 0.01305 0.01044 0.01254 -0.01138 183 4YY 0.00052 -0.06762 0.00202 0.00047 -0.00392 184 4ZZ -0.00005 0.01000 -0.00933 0.00676 0.01966 185 4XY -0.00124 0.00023 -0.00383 -0.00750 0.01783 186 4XZ 0.00356 0.03393 0.00252 -0.01448 -0.01266 187 4YZ 0.00073 0.00280 0.00340 0.01021 -0.00185 188 23 H 1S -0.02024 -0.12547 -0.04244 0.08167 0.11493 189 2S -0.14681 0.00107 -0.22673 -0.14814 0.09047 71 72 73 74 75 V V V V V Eigenvalues -- 0.53041 0.53411 0.54683 0.57017 0.57365 1 1 C 1S 0.00182 0.00640 0.01237 0.03623 -0.00189 2 2S 0.08215 0.08037 -0.01308 -0.00530 -0.09638 3 2PX 0.14733 -0.04239 -0.06972 0.05103 -0.06583 4 2PY 0.00083 0.05715 -0.00170 -0.18361 0.07602 5 2PZ 0.09211 -0.06548 -0.01917 0.08066 -0.33020 6 3S 0.22393 -0.11391 -0.40066 0.12242 -0.98686 7 3PX -0.20463 0.20597 0.15663 -0.10531 0.16685 8 3PY 0.25353 -0.02809 -0.21143 0.21981 -0.74779 9 3PZ -0.09947 0.20516 -0.23140 -0.34081 0.27284 10 4XX 0.01060 0.00343 -0.00585 -0.03067 0.03510 11 4YY -0.03745 0.00009 0.00461 0.05796 -0.03433 12 4ZZ 0.04558 0.02358 0.00107 0.01565 -0.03993 13 4XY 0.02719 0.00445 -0.01741 0.03784 -0.04098 14 4XZ -0.03812 -0.01294 0.00017 -0.04590 0.04320 15 4YZ -0.00367 -0.02368 0.00347 0.01377 0.00830 16 2 H 1S -0.12425 -0.02823 0.01477 0.33767 -0.17948 17 2S 0.21046 0.08981 -0.04644 -0.05249 -0.22141 18 3 C 1S -0.00564 0.00199 -0.00158 -0.01614 -0.03647 19 2S 0.24063 0.12008 0.02479 0.08107 -0.12748 20 2PX 0.24247 0.12653 -0.08514 0.17297 -0.16632 21 2PY 0.09166 0.12642 -0.01581 -0.25040 0.29910 22 2PZ -0.05657 0.02622 -0.08678 -0.04481 0.04125 23 3S -0.30115 -0.10651 0.15473 -0.03406 0.75101 24 3PX -0.16695 -0.13473 0.20827 -0.08706 0.26191 25 3PY -0.12959 -0.17908 -0.16478 0.26644 -0.29129 26 3PZ 0.14528 -0.02277 -0.23868 -0.02260 -0.61169 27 4XX -0.00140 -0.00624 0.00006 0.00764 0.02763 28 4YY 0.04616 0.03427 0.00230 -0.01845 -0.06992 29 4ZZ -0.01635 0.00040 0.00636 0.00428 -0.01067 30 4XY 0.00380 0.00183 0.00230 0.02932 0.00354 31 4XZ 0.00867 0.01229 0.00539 -0.01520 0.02862 32 4YZ 0.03570 0.00746 0.00000 -0.03007 -0.00753 33 4 C 1S -0.00563 0.00198 0.00159 -0.01614 0.03647 34 2S 0.24063 0.12012 -0.02494 0.08099 0.12737 35 2PX 0.24253 0.12657 0.08473 0.17280 0.16658 36 2PY -0.09169 -0.12643 -0.01585 0.25022 0.29920 37 2PZ -0.05649 0.02623 0.08680 -0.04486 -0.04123 38 3S -0.30159 -0.10634 -0.15446 -0.03377 -0.75130 39 3PX -0.16713 -0.13461 -0.20798 -0.08690 -0.26209 40 3PY 0.12944 0.17906 -0.16468 -0.26640 -0.29125 41 3PZ 0.14572 -0.02295 0.23854 -0.02268 0.61187 42 4XX -0.00141 -0.00623 -0.00006 0.00764 -0.02764 43 4YY 0.04616 0.03427 -0.00232 -0.01845 0.06989 44 4ZZ -0.01634 0.00040 -0.00634 0.00427 0.01066 45 4XY -0.00379 -0.00182 0.00231 -0.02934 0.00352 46 4XZ 0.00866 0.01228 -0.00541 -0.01517 -0.02860 47 4YZ -0.03572 -0.00747 0.00002 0.03008 -0.00751 48 5 C 1S 0.00180 0.00641 -0.01238 0.03623 0.00189 49 2S 0.08218 0.08036 0.01305 -0.00535 0.09622 50 2PX 0.14741 -0.04228 0.06965 0.05089 0.06590 51 2PY -0.00083 -0.05713 -0.00183 0.18354 0.07638 52 2PZ 0.09215 -0.06543 0.01908 0.08049 0.33014 53 3S 0.22456 -0.11401 0.40033 0.12206 0.98731 54 3PX -0.20488 0.20573 -0.15647 -0.10515 -0.16718 55 3PY -0.25392 0.02824 -0.21082 -0.21951 -0.74858 56 3PZ -0.09908 0.20491 0.23161 -0.34048 -0.27245 57 4XX 0.01059 0.00343 0.00586 -0.03067 -0.03514 58 4YY -0.03744 0.00010 -0.00460 0.05794 0.03439 59 4ZZ 0.04558 0.02357 -0.00111 0.01564 0.03991 60 4XY -0.02722 -0.00446 -0.01739 -0.03782 -0.04097 61 4XZ -0.03811 -0.01295 -0.00013 -0.04586 -0.04319 62 4YZ 0.00371 0.02368 0.00348 -0.01377 0.00830 63 6 H 1S -0.12424 -0.02820 -0.01479 0.33755 0.17966 64 2S 0.21060 0.08972 0.04620 -0.05259 0.22155 65 7 C 1S -0.00372 -0.00175 -0.00776 -0.00967 0.00365 66 2S 0.16905 0.03744 0.02037 0.09817 -0.18360 67 2PX -0.24016 0.03427 0.04999 -0.27613 0.23627 68 2PY 0.06797 -0.12032 0.04387 -0.26260 -0.02326 69 2PZ 0.31622 0.21553 -0.03924 0.08075 -0.24399 70 3S -0.22591 -0.07121 0.06330 -0.35906 0.84419 71 3PX 0.27775 -0.08020 -0.11543 0.36340 -0.57238 72 3PY -0.08995 0.17325 0.08192 0.35876 0.36779 73 3PZ -0.34703 -0.29545 0.08875 -0.02505 0.63961 74 4XX 0.00594 0.04766 0.01010 0.00007 -0.01473 75 4YY 0.03993 -0.01695 -0.00317 -0.02773 0.00238 76 4ZZ -0.01980 -0.02362 -0.00545 0.01838 0.00924 77 4XY 0.00555 -0.01682 0.00020 -0.01246 0.00695 78 4XZ -0.02068 0.00021 0.00986 0.00231 -0.00236 79 4YZ -0.01696 -0.03138 0.00036 0.03903 -0.00752 80 8 H 1S -0.14593 -0.15798 -0.01558 0.11124 0.09412 81 2S 0.08341 0.04391 -0.01418 0.02264 0.12912 82 9 H 1S -0.01764 0.14801 0.02514 0.01415 -0.05044 83 2S 0.03849 -0.08097 -0.01900 -0.02935 0.08262 84 10 C 1S -0.00372 -0.00175 0.00776 -0.00967 -0.00364 85 2S 0.16907 0.03746 -0.02053 0.09816 0.18363 86 2PX -0.24012 0.03424 -0.04970 -0.27594 -0.23636 87 2PY -0.06780 0.12047 0.04409 0.26250 -0.02344 88 2PZ 0.31639 0.21548 0.03890 0.08061 0.24415 89 3S -0.22609 -0.07112 -0.06310 -0.35889 -0.84404 90 3PX 0.27782 -0.08018 0.11504 0.36308 0.57249 91 3PY 0.09000 -0.17348 0.08154 -0.35866 0.36812 92 3PZ -0.34731 -0.29526 -0.08842 -0.02469 -0.64006 93 4XX 0.00591 0.04765 -0.01010 0.00008 0.01470 94 4YY 0.03994 -0.01692 0.00310 -0.02777 -0.00232 95 4ZZ -0.01978 -0.02364 0.00548 0.01842 -0.00925 96 4XY -0.00555 0.01682 0.00018 0.01247 0.00699 97 4XZ -0.02069 0.00018 -0.00983 0.00232 0.00232 98 4YZ 0.01693 0.03138 0.00037 -0.03901 -0.00756 99 11 H 1S -0.14588 -0.15798 0.01569 0.11128 -0.09410 100 2S 0.08340 0.04391 0.01413 0.02274 -0.12925 101 12 H 1S -0.01773 0.14799 -0.02509 0.01413 0.05039 102 2S 0.03849 -0.08093 0.01901 -0.02944 -0.08266 103 13 H 1S -0.12803 -0.05356 0.01344 0.12750 -0.16208 104 2S 0.09608 0.02626 0.10858 -0.04062 0.09919 105 14 H 1S -0.12801 -0.05356 -0.01334 0.12746 0.16217 106 2S 0.09594 0.02637 -0.10860 -0.04061 -0.09928 107 15 C 1S 0.01477 -0.02375 -0.00001 -0.00488 -0.00001 108 2S -0.12811 0.14524 0.00013 0.04263 0.00010 109 2PX -0.25213 0.23434 0.00012 -0.00945 0.00018 110 2PY -0.00032 0.00004 -0.84185 -0.00024 -0.01974 111 2PZ 0.11889 -0.27315 0.00000 -0.17864 -0.00021 112 3S 0.19898 -0.25637 -0.00017 -0.05982 -0.00015 113 3PX 0.42841 -0.21460 0.00003 -0.01935 -0.00067 114 3PY 0.00059 -0.00006 1.45708 0.00039 0.06895 115 3PZ -0.20441 0.57012 -0.00017 0.50291 0.00066 116 4XX -0.00476 0.01347 0.00000 0.00463 0.00001 117 4YY 0.03154 -0.02825 -0.00002 -0.01604 -0.00003 118 4ZZ 0.00019 -0.02570 0.00001 -0.00238 -0.00001 119 4XY 0.00002 0.00001 0.07802 0.00002 -0.00728 120 4XZ -0.00647 0.03325 0.00002 0.01473 -0.00001 121 4YZ -0.00001 -0.00001 -0.03730 -0.00001 0.01229 122 16 H 1S 0.01029 0.13741 0.00003 0.04853 -0.00010 123 2S 0.06589 0.09254 -0.00004 0.11428 -0.00003 124 17 H 1S 0.04536 -0.16930 0.00005 -0.05856 -0.00011 125 2S 0.04761 -0.08215 0.00016 -0.22650 -0.00039 126 18 O 1S -0.00684 0.00078 0.01248 -0.00456 0.00378 127 2S 0.08005 -0.16971 -0.09226 -0.00835 -0.00557 128 2PX -0.01597 -0.07256 0.00407 -0.00794 0.01596 129 2PY 0.15980 -0.18257 -0.28465 -0.08665 0.04979 130 2PZ -0.04343 -0.03363 0.05238 -0.04930 -0.06448 131 3S -0.26505 0.62520 0.39560 0.15561 -0.27046 132 3PX 0.03653 0.03185 -0.30862 0.04026 -0.14020 133 3PY -0.07358 0.20192 0.03557 0.04246 -0.05906 134 3PZ 0.04970 -0.15983 0.11006 -0.07108 0.05624 135 4XX 0.01491 -0.04571 0.02724 0.00300 -0.02931 136 4YY -0.01480 -0.00485 0.00373 0.00238 0.00242 137 4ZZ 0.01606 -0.05297 -0.02125 -0.01113 0.00322 138 4XY 0.00090 0.00521 -0.06195 0.00505 -0.01651 139 4XZ 0.02732 -0.04388 -0.04619 -0.00008 0.02625 140 4YZ 0.00167 -0.00884 0.01956 0.00625 -0.00077 141 19 O 1S -0.00684 0.00078 -0.01247 -0.00457 -0.00378 142 2S 0.08012 -0.16971 0.09222 -0.00830 0.00545 143 2PX -0.01598 -0.07250 -0.00403 -0.00799 -0.01589 144 2PY -0.15999 0.18255 -0.28457 0.08653 0.04995 145 2PZ -0.04347 -0.03364 -0.05231 -0.04933 0.06436 146 3S -0.26525 0.62496 -0.39558 0.15544 0.27093 147 3PX 0.03685 0.03177 0.30861 0.04037 0.14016 148 3PY 0.07359 -0.20183 0.03557 -0.04246 -0.05915 149 3PZ 0.04959 -0.15974 -0.11006 -0.07119 -0.05627 150 4XX 0.01490 -0.04573 -0.02723 0.00298 0.02927 151 4YY -0.01479 -0.00485 -0.00369 0.00237 -0.00241 152 4ZZ 0.01607 -0.05297 0.02126 -0.01111 -0.00327 153 4XY -0.00095 -0.00520 -0.06193 -0.00509 -0.01649 154 4XZ 0.02734 -0.04384 0.04615 -0.00007 -0.02624 155 4YZ -0.00166 0.00884 0.01954 -0.00623 -0.00079 156 20 C 1S 0.01561 -0.00735 0.05308 0.00443 0.01015 157 2S 0.06336 0.23109 -0.12346 0.14740 0.21231 158 2PX 0.21034 -0.38957 0.16935 0.11871 0.05124 159 2PY -0.15261 -0.00978 0.03914 0.07929 0.12223 160 2PZ 0.00122 -0.07384 -0.09127 0.01528 0.24510 161 3S 0.00892 -0.29931 -1.13737 -0.44998 -0.77830 162 3PX -0.16688 0.49291 0.11967 -0.18189 0.01571 163 3PY 0.29051 -0.00612 0.91203 -0.28385 0.03846 164 3PZ -0.11922 0.05477 -0.34793 -0.00781 -0.69098 165 4XX 0.00587 -0.01553 0.01096 -0.02034 -0.00936 166 4YY 0.01916 0.03911 -0.00175 0.01232 0.02742 167 4ZZ 0.00676 -0.00920 0.00144 0.03423 0.00812 168 4XY -0.01440 0.04172 0.01514 -0.02007 0.00516 169 4XZ -0.01462 -0.00764 -0.02099 -0.00392 0.00571 170 4YZ 0.01261 -0.03252 -0.01287 -0.03677 0.00158 171 21 H 1S -0.02037 0.11922 0.06591 0.15086 0.02227 172 2S -0.14249 -0.07723 -0.44085 0.11681 -0.13731 173 22 C 1S 0.01557 -0.00734 -0.05308 0.00440 -0.01017 174 2S 0.06337 0.23111 0.12346 0.14753 -0.21251 175 2PX 0.21022 -0.38981 -0.16957 0.11890 -0.05095 176 2PY 0.15266 0.00957 0.03925 -0.07916 0.12192 177 2PZ 0.00124 -0.07394 0.09130 0.01545 -0.24525 178 3S 0.01009 -0.29980 1.13755 -0.44958 0.77805 179 3PX -0.16703 0.49355 -0.11940 -0.18256 -0.01643 180 3PY -0.28980 0.00580 0.91176 0.28433 0.03933 181 3PZ -0.11875 0.05473 0.34790 -0.00800 0.69130 182 4XX 0.00586 -0.01555 -0.01096 -0.02032 0.00932 183 4YY 0.01916 0.03914 0.00177 0.01231 -0.02748 184 4ZZ 0.00675 -0.00922 -0.00148 0.03424 -0.00807 185 4XY 0.01441 -0.04171 0.01513 0.02007 0.00521 186 4XZ -0.01460 -0.00763 0.02099 -0.00392 -0.00568 187 4YZ -0.01262 0.03253 -0.01289 0.03676 0.00158 188 23 H 1S -0.02040 0.11922 -0.06605 0.15078 -0.02223 189 2S -0.14215 -0.07751 0.44087 0.11712 0.13786 76 77 78 79 80 V V V V V Eigenvalues -- 0.58249 0.58292 0.60597 0.62645 0.64668 1 1 C 1S 0.00892 -0.00927 0.02908 -0.02169 0.02630 2 2S 0.08521 0.05766 -0.18624 -0.03483 -0.02389 3 2PX -0.02708 -0.31461 0.00977 -0.32416 0.17000 4 2PY 0.08419 0.13250 -0.06475 -0.14511 -0.05256 5 2PZ 0.07079 0.07126 -0.13890 -0.12581 -0.36220 6 3S -0.15782 0.30005 0.35849 0.46941 0.01156 7 3PX 0.07377 0.28601 -0.07170 0.31001 -0.15403 8 3PY -0.26360 0.03574 0.04289 0.97371 0.04370 9 3PZ -0.24287 0.53892 -0.00883 0.40610 0.12384 10 4XX -0.00085 -0.00089 0.00583 -0.01252 -0.01637 11 4YY 0.00422 0.01013 -0.03164 0.02123 0.03420 12 4ZZ 0.01253 -0.00555 0.03949 -0.02512 0.01698 13 4XY 0.02287 -0.02057 -0.02105 -0.01566 0.01089 14 4XZ -0.01225 0.00576 -0.05174 -0.02295 -0.04419 15 4YZ -0.00248 -0.01000 0.01166 -0.02275 0.01010 16 2 H 1S 0.04954 -0.01753 -0.06015 0.04100 0.15374 17 2S -0.08939 0.05230 0.08309 0.42053 -0.05216 18 3 C 1S 0.00565 0.03423 -0.03173 0.01265 -0.05546 19 2S 0.12960 -0.03383 -0.25536 0.05691 0.18079 20 2PX -0.27810 -0.22465 -0.28201 -0.07758 0.04386 21 2PY 0.05219 0.00497 -0.17031 0.15610 0.20101 22 2PZ -0.11091 -0.03218 -0.37521 0.06255 -0.11234 23 3S 0.08592 -0.46067 0.36794 -0.53633 -0.25848 24 3PX 0.24731 0.02298 0.26719 -0.01733 0.05752 25 3PY -0.07723 0.24456 0.10804 -0.23233 -0.45521 26 3PZ -0.01527 0.70383 0.43455 0.23745 -0.19069 27 4XX -0.00719 -0.01971 0.00896 -0.02718 0.03744 28 4YY 0.02010 0.00672 -0.04866 0.03030 -0.04947 29 4ZZ 0.01909 0.03030 -0.06212 0.00616 -0.02545 30 4XY -0.00814 0.00552 -0.03206 0.00824 0.00423 31 4XZ -0.02572 0.00218 0.07267 0.02849 0.02728 32 4YZ 0.00020 0.00215 -0.00733 -0.02143 -0.01831 33 4 C 1S 0.00593 -0.03421 -0.03173 0.01268 0.05545 34 2S 0.12947 0.03455 -0.25532 0.05682 -0.18079 35 2PX -0.27956 0.22279 -0.28206 -0.07775 -0.04373 36 2PY -0.05186 0.00484 0.17023 -0.15613 0.20109 37 2PZ -0.11118 0.03138 -0.37532 0.06264 0.11229 38 3S 0.08205 0.46141 0.36786 -0.53626 0.25879 39 3PX 0.24733 -0.02130 0.26723 -0.01723 -0.05756 40 3PY 0.07520 0.24464 -0.10789 0.23202 -0.45524 41 3PZ -0.00990 -0.70397 0.43473 0.23782 0.19062 42 4XX -0.00736 0.01968 0.00898 -0.02719 -0.03744 43 4YY 0.02023 -0.00664 -0.04867 0.03031 0.04945 44 4ZZ 0.01932 -0.03019 -0.06213 0.00617 0.02547 45 4XY 0.00811 0.00556 0.03207 -0.00822 0.00424 46 4XZ -0.02574 -0.00235 0.07267 0.02849 -0.02728 47 4YZ -0.00022 0.00217 0.00731 0.02140 -0.01834 48 5 C 1S 0.00886 0.00935 0.02909 -0.02171 -0.02629 49 2S 0.08566 -0.05720 -0.18625 -0.03480 0.02397 50 2PX -0.02924 0.31440 0.00972 -0.32420 -0.16975 51 2PY -0.08501 0.13204 0.06474 0.14508 -0.05262 52 2PZ 0.07170 -0.07088 -0.13891 -0.12561 0.36229 53 3S -0.15483 -0.30093 0.35860 0.46940 -0.01198 54 3PX 0.07564 -0.28558 -0.07154 0.30988 0.15368 55 3PY 0.26257 0.03724 -0.04294 -0.97347 0.04432 56 3PZ -0.23968 -0.54066 -0.00885 0.40664 -0.12410 57 4XX -0.00091 0.00086 0.00582 -0.01250 0.01640 58 4YY 0.00432 -0.01006 -0.03165 0.02120 -0.03422 59 4ZZ 0.01254 0.00564 0.03951 -0.02515 -0.01697 60 4XY -0.02276 -0.02074 0.02104 0.01568 0.01089 61 4XZ -0.01224 -0.00587 -0.05175 -0.02292 0.04420 62 4YZ 0.00257 -0.00999 -0.01164 0.02274 0.01009 63 6 H 1S 0.04958 0.01809 -0.06014 0.04087 -0.15381 64 2S -0.08879 -0.05296 0.08310 0.42047 0.05193 65 7 C 1S -0.00587 -0.00320 -0.01172 0.00304 0.02000 66 2S 0.00892 0.03729 0.07001 0.06136 -0.05908 67 2PX -0.01186 0.09680 -0.13852 -0.11860 -0.17764 68 2PY -0.27893 0.02632 -0.09685 0.27458 -0.27655 69 2PZ -0.03290 -0.05768 0.14592 0.15839 0.13693 70 3S -0.24715 -0.11955 -0.03665 0.09630 0.38058 71 3PX 0.02176 -0.28195 0.27187 0.31636 0.48838 72 3PY 0.50057 -0.34185 0.07027 -0.64331 0.56001 73 3PZ 0.09913 0.11678 -0.24095 -0.47765 -0.39450 74 4XX 0.01859 0.01560 0.00731 -0.02496 0.00749 75 4YY -0.05384 -0.00814 0.01427 0.06545 0.03101 76 4ZZ 0.01854 -0.00031 -0.01550 -0.01611 -0.01498 77 4XY 0.01118 -0.00924 0.01495 -0.03493 0.00996 78 4XZ 0.01933 0.01854 -0.00465 -0.02933 -0.03332 79 4YZ -0.00126 0.00670 -0.01441 0.03395 -0.00651 80 8 H 1S 0.05016 0.00936 -0.15018 -0.03703 -0.02385 81 2S 0.05651 -0.08809 -0.01942 -0.23095 0.03221 82 9 H 1S 0.04351 0.01075 -0.09631 -0.10369 0.02476 83 2S -0.00583 -0.09283 -0.08775 -0.14019 -0.04376 84 10 C 1S -0.00590 0.00316 -0.01173 0.00304 -0.02001 85 2S 0.00941 -0.03722 0.07005 0.06127 0.05906 86 2PX -0.01145 -0.09702 -0.13853 -0.11836 0.17767 87 2PY 0.27860 0.02841 0.09687 -0.27448 -0.27655 88 2PZ -0.03325 0.05748 0.14590 0.15845 -0.13698 89 3S -0.24897 0.11768 -0.03674 0.09660 -0.38045 90 3PX 0.02043 0.28230 0.27180 0.31562 -0.48850 91 3PY -0.49764 -0.34548 -0.07042 0.64310 0.55999 92 3PZ 0.09958 -0.11598 -0.24107 -0.47746 0.39471 93 4XX 0.01873 -0.01550 0.00731 -0.02498 -0.00747 94 4YY -0.05391 0.00776 0.01428 0.06542 -0.03103 95 4ZZ 0.01852 0.00046 -0.01551 -0.01607 0.01499 96 4XY -0.01110 -0.00929 -0.01495 0.03492 0.00992 97 4XZ 0.01947 -0.01840 -0.00464 -0.02932 0.03333 98 4YZ 0.00124 0.00668 0.01440 -0.03400 -0.00648 99 11 H 1S 0.05012 -0.00895 -0.15019 -0.03696 0.02391 100 2S 0.05568 0.08853 -0.01945 -0.23076 -0.03211 101 12 H 1S 0.04366 -0.01046 -0.09631 -0.10367 -0.02484 102 2S -0.00660 0.09275 -0.08770 -0.14011 0.04389 103 13 H 1S 0.05364 0.07906 -0.31625 0.09190 -0.17411 104 2S 0.01740 -0.21879 -0.00291 -0.11501 0.10993 105 14 H 1S 0.05441 -0.07865 -0.31627 0.09195 0.17401 106 2S 0.01584 0.21883 -0.00296 -0.11514 -0.10979 107 15 C 1S 0.01339 0.00006 -0.00393 0.00911 -0.00001 108 2S -0.13395 -0.00054 0.01474 -0.00599 0.00000 109 2PX -0.31980 -0.00120 0.04694 -0.11438 0.00007 110 2PY -0.00078 0.28187 -0.00003 -0.00011 0.00413 111 2PZ 0.28007 0.00106 -0.03444 0.08442 -0.00004 112 3S 0.20431 0.00079 0.07412 -0.04490 0.00006 113 3PX 1.23044 0.00433 -0.08582 0.44205 -0.00026 114 3PY 0.00131 -0.46367 0.00004 0.00018 -0.04111 115 3PZ -0.95350 -0.00346 0.09756 -0.31116 0.00015 116 4XX -0.02723 -0.00010 -0.00286 -0.01225 0.00000 117 4YY 0.03111 0.00012 0.00298 -0.02449 0.00000 118 4ZZ 0.03339 0.00012 -0.00042 0.05075 -0.00001 119 4XY -0.00003 -0.00163 0.00000 0.00002 0.00912 120 4XZ 0.03158 0.00009 -0.00662 0.01387 -0.00001 121 4YZ 0.00009 -0.02014 0.00000 -0.00001 0.00019 122 16 H 1S 0.20361 0.00064 -0.03740 0.10426 -0.00008 123 2S 0.10935 0.00039 0.00859 0.05209 -0.00002 124 17 H 1S 0.23735 0.00090 -0.02157 0.21991 -0.00008 125 2S 0.56480 0.00195 -0.08100 0.10700 -0.00010 126 18 O 1S -0.00070 -0.00089 0.00392 -0.00280 -0.00559 127 2S 0.14446 0.07579 -0.02417 0.12861 0.01183 128 2PX -0.02923 -0.06683 -0.01764 0.02358 -0.08603 129 2PY 0.05442 -0.03340 -0.03974 -0.12471 -0.05802 130 2PZ 0.11899 0.08402 0.00203 0.03878 -0.05793 131 3S -0.41935 0.11998 0.05900 -0.22964 0.23297 132 3PX 0.02789 0.06904 0.02950 -0.00903 0.13493 133 3PY -0.09438 0.04870 -0.06800 -0.04129 0.00772 134 3PZ -0.04539 -0.16717 -0.01205 -0.04073 -0.02850 135 4XX 0.04422 0.04148 0.00667 0.04048 0.03513 136 4YY 0.01078 0.01305 -0.00891 0.03627 -0.01875 137 4ZZ 0.05712 0.04109 -0.00433 0.04199 -0.00244 138 4XY 0.02344 0.03600 0.00070 0.02320 0.00374 139 4XZ -0.02196 -0.05869 -0.01145 -0.00163 -0.02440 140 4YZ -0.01660 -0.02160 -0.00409 -0.00720 -0.00299 141 19 O 1S -0.00071 0.00088 0.00392 -0.00280 0.00559 142 2S 0.14498 -0.07465 -0.02413 0.12866 -0.01195 143 2PX -0.02965 0.06668 -0.01763 0.02362 0.08603 144 2PY -0.05399 -0.03388 0.03972 0.12457 -0.05801 145 2PZ 0.11967 -0.08322 0.00202 0.03879 0.05789 146 3S -0.41800 -0.12329 0.05873 -0.22996 -0.23261 147 3PX 0.02841 -0.06886 0.02942 -0.00905 -0.13485 148 3PY 0.09395 0.04945 0.06805 0.04132 0.00766 149 3PZ -0.04656 0.16692 -0.01201 -0.04077 0.02852 150 4XX 0.04455 -0.04113 0.00667 0.04045 -0.03515 151 4YY 0.01089 -0.01296 -0.00890 0.03629 0.01872 152 4ZZ 0.05740 -0.04068 -0.00431 0.04201 0.00239 153 4XY -0.02368 0.03583 -0.00069 -0.02321 0.00375 154 4XZ -0.02242 0.05858 -0.01144 -0.00161 0.02439 155 4YZ 0.01674 -0.02148 0.00409 0.00720 -0.00299 156 20 C 1S 0.01714 -0.01928 -0.01706 0.00680 -0.02230 157 2S 0.29024 -0.05844 -0.03845 0.11539 -0.01582 158 2PX -0.15394 0.40941 -0.01954 0.05581 0.07505 159 2PY -0.17014 -0.32220 0.18697 0.12282 -0.33181 160 2PZ 0.13934 -0.13172 0.03309 0.06749 -0.14268 161 3S -0.16104 0.37669 -0.12901 -0.36448 -0.14435 162 3PX 0.44547 -1.04996 0.00346 0.00405 -0.25012 163 3PY 0.46815 0.06603 -0.39716 -0.31299 0.76151 164 3PZ -0.25083 0.11124 0.04114 0.04650 0.13348 165 4XX 0.01761 0.03021 -0.01017 -0.01019 0.04523 166 4YY 0.04872 -0.05323 -0.02620 -0.00999 -0.06453 167 4ZZ -0.02185 0.02933 -0.00097 0.03992 0.00357 168 4XY 0.03357 0.00090 0.00222 0.00513 0.00138 169 4XZ -0.02812 -0.00456 0.00234 -0.01020 0.00388 170 4YZ -0.02366 0.01266 0.00915 -0.05939 0.00985 171 21 H 1S 0.08015 -0.11241 -0.04663 0.29994 -0.19584 172 2S -0.34590 0.08321 0.19260 0.04768 -0.13935 173 22 C 1S 0.01703 0.01941 -0.01706 0.00679 0.02229 174 2S 0.28957 0.06037 -0.03841 0.11547 0.01576 175 2PX -0.15113 -0.41023 -0.01956 0.05578 -0.07508 176 2PY 0.17239 -0.32095 -0.18691 -0.12292 -0.33188 177 2PZ 0.13803 0.13252 0.03318 0.06775 0.14270 178 3S -0.15811 -0.37776 -0.12938 -0.36405 0.14431 179 3PX 0.43819 1.05268 0.00364 0.00398 0.25011 180 3PY -0.46893 0.06278 0.39691 0.31380 0.76167 181 3PZ -0.24923 -0.11272 0.04064 0.04618 -0.13359 182 4XX 0.01784 -0.03008 -0.01017 -0.01022 -0.04522 183 4YY 0.04834 0.05355 -0.02622 -0.00996 0.06452 184 4ZZ -0.02165 -0.02946 -0.00096 0.03993 -0.00359 185 4XY -0.03358 0.00069 -0.00222 -0.00513 0.00137 186 4XZ -0.02816 0.00434 0.00235 -0.01020 -0.00388 187 4YZ 0.02358 0.01283 -0.00916 0.05939 0.00981 188 23 H 1S 0.07943 0.11316 -0.04667 0.30007 0.19567 189 2S -0.34543 -0.08565 0.19241 0.04789 0.13944 81 82 83 84 85 V V V V V Eigenvalues -- 0.65171 0.68028 0.69176 0.72548 0.73815 1 1 C 1S 0.01398 0.00843 0.01429 0.00263 -0.00060 2 2S -0.21849 -0.01755 -0.19795 -0.20498 -0.02613 3 2PX -0.26826 0.02126 0.00023 -0.60120 -0.31973 4 2PY -0.18279 0.00743 -0.30006 0.00463 0.13135 5 2PZ -0.06300 0.03467 0.04324 0.05537 -0.20355 6 3S 0.74007 0.24385 0.43022 0.65696 -0.46585 7 3PX 0.39126 -0.13860 0.38488 1.28365 0.57671 8 3PY 0.61096 0.01729 0.67442 -0.02729 -0.44532 9 3PZ -0.24672 -0.38540 0.09325 -0.44594 -0.10108 10 4XX -0.00163 -0.01037 -0.01113 0.01101 -0.01417 11 4YY 0.01558 0.00525 0.03445 -0.03787 0.00753 12 4ZZ -0.01440 0.00480 -0.01710 0.00589 -0.01533 13 4XY -0.00391 -0.02114 -0.01551 -0.00186 -0.02189 14 4XZ -0.03870 -0.02206 0.00296 -0.00526 0.01398 15 4YZ -0.01260 0.02804 -0.00587 -0.01374 0.01522 16 2 H 1S 0.00797 0.11809 0.09500 -0.08252 0.11910 17 2S 0.08404 -0.02827 0.18102 0.03282 -0.15516 18 3 C 1S -0.02707 0.01104 0.00306 0.00261 0.01282 19 2S 0.03192 0.07465 -0.11105 0.06395 -0.01148 20 2PX -0.20960 -0.42524 -0.03921 0.10104 0.28286 21 2PY 0.11668 -0.02754 -0.03266 0.01857 -0.22122 22 2PZ -0.17574 -0.32686 -0.09954 0.03106 0.05314 23 3S -0.27766 -0.34003 -0.06850 0.21031 0.31237 24 3PX 0.34102 0.67906 -0.04622 -0.30889 -0.49913 25 3PY -0.37538 -0.37664 -0.06238 -0.11403 0.00526 26 3PZ 0.24938 0.65725 0.30887 -0.15530 -0.61303 27 4XX 0.00580 -0.00643 0.00541 -0.00329 -0.00989 28 4YY -0.02393 -0.00065 -0.01212 0.01483 0.02903 29 4ZZ -0.01606 0.01297 -0.00242 0.00506 0.00716 30 4XY 0.00471 0.00628 -0.00836 0.00299 0.00716 31 4XZ 0.04812 0.00093 0.02598 -0.00397 -0.00670 32 4YZ 0.00862 -0.00425 -0.05506 0.02040 -0.01722 33 4 C 1S 0.02705 -0.01105 0.00310 0.00263 -0.01279 34 2S -0.03194 -0.07475 -0.11114 0.06388 0.01147 35 2PX 0.20964 0.42533 -0.03936 0.10131 -0.28326 36 2PY 0.11678 -0.02748 0.03277 -0.01826 -0.22140 37 2PZ 0.17569 0.32683 -0.09961 0.03112 -0.05319 38 3S 0.27787 0.33993 -0.06784 0.21089 -0.31275 39 3PX -0.34104 -0.67934 -0.04605 -0.30931 0.49913 40 3PY -0.37553 -0.37672 0.06223 0.11388 0.00588 41 3PZ -0.24944 -0.65697 0.30899 -0.15600 0.61373 42 4XX -0.00580 0.00644 0.00539 -0.00331 0.00986 43 4YY 0.02391 0.00063 -0.01207 0.01487 -0.02901 44 4ZZ 0.01605 -0.01299 -0.00240 0.00507 -0.00716 45 4XY 0.00470 0.00628 0.00836 -0.00300 0.00715 46 4XZ -0.04812 -0.00090 0.02596 -0.00399 0.00668 47 4YZ 0.00861 -0.00423 0.05505 -0.02039 -0.01713 48 5 C 1S -0.01397 -0.00842 0.01429 0.00263 0.00058 49 2S 0.21852 0.01746 -0.19784 -0.20497 0.02588 50 2PX 0.26830 -0.02136 0.00006 -0.60156 0.31934 51 2PY -0.18290 0.00754 0.29982 -0.00464 0.13192 52 2PZ 0.06296 -0.03481 0.04333 0.05531 0.20356 53 3S -0.74031 -0.24362 0.42948 0.65651 0.46704 54 3PX -0.39132 0.13905 0.38499 1.28433 -0.57569 55 3PY 0.61143 0.01703 -0.67343 0.02739 -0.44721 56 3PZ 0.24651 0.38579 0.09322 -0.44644 0.10135 57 4XX 0.00163 0.01036 -0.01113 0.01101 0.01414 58 4YY -0.01559 -0.00523 0.03444 -0.03787 -0.00748 59 4ZZ 0.01442 -0.00482 -0.01712 0.00587 0.01529 60 4XY -0.00391 -0.02113 0.01555 0.00186 -0.02190 61 4XZ 0.03870 0.02207 0.00298 -0.00526 -0.01396 62 4YZ -0.01260 0.02804 0.00584 0.01374 0.01525 63 6 H 1S -0.00798 -0.11806 0.09501 -0.08241 -0.11907 64 2S -0.08414 0.02840 0.18069 0.03275 0.15597 65 7 C 1S -0.03344 0.01269 0.00232 -0.02057 0.00225 66 2S 0.36321 -0.14244 -0.06142 0.07658 -0.02999 67 2PX -0.18191 0.05332 0.11941 -0.02757 0.17415 68 2PY 0.43151 -0.38019 -0.03928 -0.27240 -0.05972 69 2PZ 0.18916 -0.00867 0.21925 0.14528 -0.11621 70 3S -1.35456 0.49358 -0.19915 -0.88289 0.04520 71 3PX 0.73053 -0.17924 -0.18162 0.18465 -0.57205 72 3PY -1.10597 1.17791 0.02514 0.60329 0.56081 73 3PZ -0.70703 0.22544 -0.55655 -0.47819 0.48870 74 4XX 0.00855 -0.02159 0.02304 -0.02158 -0.01865 75 4YY -0.03530 0.03474 -0.01663 -0.01566 0.00760 76 4ZZ 0.01897 -0.01540 -0.02912 0.00280 0.01237 77 4XY -0.00595 0.00585 -0.08186 -0.00065 0.00111 78 4XZ 0.00445 0.02043 0.01863 0.04489 0.02133 79 4YZ 0.00856 0.00057 -0.01216 0.02206 0.00456 80 8 H 1S -0.08922 0.09925 -0.11477 -0.01220 0.17242 81 2S -0.27920 0.27597 -0.11308 -0.12631 0.24065 82 9 H 1S -0.16707 0.09453 0.26500 -0.14309 0.00006 83 2S -0.29321 0.23791 -0.07208 0.08432 0.29262 84 10 C 1S 0.03344 -0.01268 0.00232 -0.02057 -0.00225 85 2S -0.36317 0.14245 -0.06163 0.07658 0.02991 86 2PX 0.18177 -0.05322 0.11971 -0.02746 -0.17418 87 2PY 0.43149 -0.38020 0.03967 0.27256 -0.05972 88 2PZ -0.18943 0.00898 0.21911 0.14510 0.11650 89 3S 1.35457 -0.49366 -0.19820 -0.88294 -0.04561 90 3PX -0.73025 0.17898 -0.18286 0.18427 0.57229 91 3PY -1.10586 1.17787 -0.02657 -0.60412 0.56084 92 3PZ 0.70782 -0.22636 -0.55555 -0.47769 -0.49010 93 4XX -0.00854 0.02160 0.02302 -0.02160 0.01864 94 4YY 0.03529 -0.03474 -0.01659 -0.01567 -0.00760 95 4ZZ -0.01896 0.01539 -0.02915 0.00282 -0.01240 96 4XY -0.00599 0.00589 0.08187 0.00067 0.00124 97 4XZ -0.00446 -0.02043 0.01862 0.04492 -0.02132 98 4YZ 0.00852 0.00061 0.01215 -0.02206 0.00452 99 11 H 1S 0.08932 -0.09935 -0.11462 -0.01201 -0.17256 100 2S 0.27920 -0.27603 -0.11260 -0.12615 -0.24114 101 12 H 1S 0.16698 -0.09436 0.26514 -0.14317 0.00021 102 2S 0.29324 -0.23797 -0.07169 0.08460 -0.29298 103 13 H 1S -0.12503 0.04822 0.07849 0.01072 0.11905 104 2S 0.07861 -0.20192 -0.22950 0.01100 0.02287 105 14 H 1S 0.12495 -0.04829 0.07864 0.01091 -0.11873 106 2S -0.07848 0.20181 -0.22972 0.01106 -0.02355 107 15 C 1S 0.00000 0.00001 0.00619 -0.02054 0.00000 108 2S 0.00001 -0.00001 -0.09200 -0.00955 0.00002 109 2PX 0.00000 0.00001 0.01951 -0.03798 -0.00013 110 2PY 0.01454 0.05921 -0.00005 0.00005 -0.04081 111 2PZ -0.00005 0.00011 0.15473 -0.04697 -0.00026 112 3S 0.00002 -0.00003 0.06193 0.10428 0.00008 113 3PX 0.00007 0.00002 -0.30930 -0.03037 0.00055 114 3PY -0.01160 -0.09528 0.00006 -0.00014 0.17815 115 3PZ 0.00011 -0.00036 -0.41143 0.24300 0.00087 116 4XX 0.00000 0.00000 0.00407 0.01176 0.00006 117 4YY 0.00000 0.00000 -0.02022 0.00828 0.00005 118 4ZZ -0.00001 0.00002 0.01102 -0.04668 -0.00009 119 4XY -0.00649 -0.01352 -0.00001 -0.00001 -0.00508 120 4XZ 0.00001 -0.00001 -0.05216 0.01094 0.00011 121 4YZ 0.00623 -0.00342 0.00000 0.00000 0.00595 122 16 H 1S 0.00005 -0.00001 -0.20244 -0.11899 0.00029 123 2S 0.00004 -0.00008 -0.17282 0.04207 0.00018 124 17 H 1S -0.00004 0.00012 0.13376 -0.27281 -0.00049 125 2S -0.00002 0.00014 0.03673 0.00095 0.00002 126 18 O 1S 0.00306 0.00532 0.00254 0.01048 0.00592 127 2S 0.08953 0.08655 0.03189 -0.03924 0.05297 128 2PX 0.07764 0.11958 0.13641 0.13296 0.06782 129 2PY 0.03025 0.05692 0.09912 0.07880 0.01622 130 2PZ 0.01280 0.13672 0.09678 0.01338 0.01189 131 3S -0.51404 -0.46024 -0.39339 -0.21337 -0.50798 132 3PX -0.13519 -0.12471 -0.21852 -0.22010 -0.19615 133 3PY -0.08220 -0.06043 -0.05729 -0.05992 -0.10761 134 3PZ 0.06454 -0.00461 0.05053 0.05633 0.12980 135 4XX 0.01616 0.00966 -0.03324 -0.01998 0.01822 136 4YY 0.02507 0.03831 0.02547 -0.01240 -0.00105 137 4ZZ 0.01864 0.02238 0.01077 0.00364 0.02305 138 4XY -0.00929 -0.00121 -0.00981 -0.00298 -0.02226 139 4XZ 0.01856 0.00570 0.04168 -0.00043 0.02490 140 4YZ 0.02211 0.01684 0.00349 0.02436 0.04005 141 19 O 1S -0.00306 -0.00532 0.00254 0.01048 -0.00589 142 2S -0.08957 -0.08651 0.03200 -0.03920 -0.05298 143 2PX -0.07770 -0.11956 0.13648 0.13304 -0.06770 144 2PY 0.03026 0.05690 -0.09913 -0.07876 0.01581 145 2PZ -0.01281 -0.13666 0.09682 0.01333 -0.01198 146 3S 0.51423 0.46001 -0.39377 -0.21388 0.50725 147 3PX 0.13525 0.12461 -0.21867 -0.22032 0.19572 148 3PY -0.08220 -0.06037 0.05729 0.05999 -0.10720 149 3PZ -0.06461 0.00463 0.05052 0.05653 -0.12985 150 4XX -0.01616 -0.00966 -0.03320 -0.01996 -0.01825 151 4YY -0.02508 -0.03829 0.02551 -0.01240 0.00100 152 4ZZ -0.01864 -0.02236 0.01080 0.00365 -0.02298 153 4XY -0.00929 -0.00121 0.00982 0.00300 -0.02223 154 4XZ -0.01858 -0.00568 0.04169 -0.00040 -0.02494 155 4YZ 0.02211 0.01686 -0.00349 -0.02440 0.03995 156 20 C 1S 0.00301 0.01237 0.01252 -0.01722 0.00354 157 2S 0.14493 -0.01093 -0.24296 -0.17833 0.30950 158 2PX -0.25114 -0.24596 0.00238 0.08665 -0.33620 159 2PY -0.09191 0.03578 -0.19383 -0.05959 -0.35324 160 2PZ 0.00417 -0.02761 -0.30358 0.10750 -0.10824 161 3S -0.82843 -0.15676 0.58344 0.73393 -1.81355 162 3PX 0.69244 0.66929 -0.20378 -0.10560 0.96909 163 3PY 0.46503 -0.11370 0.42047 0.34418 1.06021 164 3PZ -0.46849 -0.05535 0.52463 0.00406 -0.36092 165 4XX 0.01584 -0.02125 0.02835 0.00624 0.02785 166 4YY -0.01911 0.00450 -0.00310 -0.01196 -0.05512 167 4ZZ 0.00199 0.00772 -0.03120 -0.02418 0.01511 168 4XY 0.00552 0.00004 -0.01234 -0.04185 0.01495 169 4XZ 0.01720 0.01092 -0.01009 -0.00443 0.00250 170 4YZ 0.00196 -0.00794 -0.01284 0.01987 -0.00166 171 21 H 1S -0.03776 0.14265 0.09275 -0.15541 -0.00520 172 2S -0.30781 -0.04338 -0.05786 -0.10443 -0.30433 173 22 C 1S -0.00302 -0.01236 0.01252 -0.01722 -0.00357 174 2S -0.14484 0.01087 -0.24291 -0.17810 -0.30951 175 2PX 0.25107 0.24589 0.00239 0.08636 0.33633 176 2PY -0.09197 0.03583 0.19389 0.05986 -0.35308 177 2PZ -0.00404 0.02752 -0.30357 0.10744 0.10842 178 3S 0.82816 0.15695 0.58320 0.73231 1.81426 179 3PX -0.69235 -0.66918 -0.20382 -0.10466 -0.96958 180 3PY 0.46520 -0.11380 -0.42044 -0.34517 1.05950 181 3PZ 0.46828 0.05557 0.52426 0.00351 0.36079 182 4XX -0.01585 0.02125 0.02834 0.00626 -0.02782 183 4YY 0.01912 -0.00451 -0.00311 -0.01200 0.05515 184 4ZZ -0.00199 -0.00772 -0.03119 -0.02418 -0.01518 185 4XY 0.00552 0.00003 0.01234 0.04184 0.01513 186 4XZ -0.01721 -0.01093 -0.01007 -0.00442 -0.00247 187 4YZ 0.00196 -0.00792 0.01285 -0.01987 -0.00176 188 23 H 1S 0.03770 -0.14247 0.09279 -0.15549 0.00445 189 2S 0.30791 0.04331 -0.05796 -0.10482 0.30476 86 87 88 89 90 V V V V V Eigenvalues -- 0.74706 0.76305 0.80486 0.81300 0.82475 1 1 C 1S -0.01329 0.00257 -0.01209 -0.01071 -0.00457 2 2S -0.02098 0.13465 0.15449 0.27157 -0.12686 3 2PX 0.05463 -0.03431 0.34001 0.02909 -0.08324 4 2PY -0.28885 0.10299 0.08664 0.12314 -0.03065 5 2PZ 0.05023 -0.55745 0.16215 0.18872 -0.06289 6 3S 0.25880 0.13537 -0.58110 -0.73555 0.49483 7 3PX -0.14020 -0.12718 -1.21189 -0.01528 0.14574 8 3PY 1.04343 0.00891 -0.02323 -0.13547 0.11058 9 3PZ 0.15898 1.26012 0.06917 -0.78558 0.23311 10 4XX -0.01099 -0.03177 -0.02417 -0.00883 0.00129 11 4YY 0.03199 0.02714 0.03336 0.01842 -0.01715 12 4ZZ -0.01935 0.03468 -0.01519 -0.00202 0.00397 13 4XY 0.00147 -0.00035 -0.01274 0.00433 -0.00289 14 4XZ 0.00286 -0.00950 0.01783 -0.00125 0.00679 15 4YZ -0.00551 0.04401 0.00465 -0.01692 0.00798 16 2 H 1S 0.03192 0.13872 0.02173 0.04549 -0.05992 17 2S 0.43294 -0.05409 -0.10155 0.00551 0.03208 18 3 C 1S 0.01219 -0.02005 0.02024 0.01432 0.00355 19 2S -0.02223 0.21879 -0.05085 -0.07764 -0.04109 20 2PX -0.22144 0.07122 -0.06543 -0.17879 0.09737 21 2PY 0.11379 -0.16096 0.17418 0.23611 0.00322 22 2PZ -0.05050 -0.20222 -0.02546 -0.05904 -0.06333 23 3S -0.27255 -0.95292 -0.57555 0.97445 -0.19842 24 3PX 0.17050 -0.23191 0.28354 0.25702 -0.19341 25 3PY -0.25358 0.45455 -0.64274 -0.65075 0.08881 26 3PZ 0.39549 0.45470 0.66270 -0.05432 0.20564 27 4XX -0.02251 0.02453 -0.00097 -0.04549 0.00857 28 4YY 0.01610 -0.00383 -0.02836 0.01700 -0.00643 29 4ZZ 0.00167 -0.02141 0.02641 0.02661 -0.00915 30 4XY 0.00062 0.02101 -0.00256 -0.02252 0.01102 31 4XZ -0.00211 -0.00216 -0.01638 -0.00746 -0.01047 32 4YZ -0.05016 -0.05553 -0.00009 0.02728 -0.02501 33 4 C 1S 0.01221 -0.02003 -0.02024 0.01428 0.00357 34 2S -0.02220 0.21872 0.05081 -0.07734 -0.04135 35 2PX -0.22078 0.07129 0.06554 -0.17874 0.09723 36 2PY -0.11343 0.16103 0.17435 -0.23596 -0.00290 37 2PZ -0.05027 -0.20233 0.02543 -0.05872 -0.06329 38 3S -0.27210 -0.95234 0.57466 0.97465 -0.19679 39 3PX 0.16945 -0.23209 -0.28382 0.25712 -0.19271 40 3PY 0.25352 -0.45452 -0.64353 0.64980 -0.08952 41 3PZ 0.39404 0.45474 -0.66238 -0.05619 0.20509 42 4XX -0.02252 0.02451 0.00100 -0.04546 0.00854 43 4YY 0.01617 -0.00378 0.02833 0.01701 -0.00637 44 4ZZ 0.00167 -0.02143 -0.02642 0.02660 -0.00918 45 4XY -0.00062 -0.02102 -0.00260 0.02252 -0.01102 46 4XZ -0.00212 -0.00215 0.01637 -0.00747 -0.01045 47 4YZ 0.05019 0.05553 -0.00006 -0.02727 0.02500 48 5 C 1S -0.01329 0.00258 0.01210 -0.01070 -0.00456 49 2S -0.02098 0.13455 -0.15481 0.27146 -0.12682 50 2PX 0.05415 -0.03463 -0.34004 0.02895 -0.08322 51 2PY 0.28862 -0.10318 0.08679 -0.12307 0.03059 52 2PZ 0.04975 -0.55740 -0.16223 0.18841 -0.06281 53 3S 0.25747 0.13558 0.58193 -0.73611 0.49439 54 3PX -0.13941 -0.12641 1.21174 -0.01498 0.14555 55 3PY -1.04234 -0.00826 -0.02354 0.13575 -0.10995 56 3PZ 0.15945 1.25970 -0.06857 -0.78510 0.23229 57 4XX -0.01101 -0.03175 0.02419 -0.00883 0.00133 58 4YY 0.03201 0.02710 -0.03338 0.01841 -0.01719 59 4ZZ -0.01939 0.03470 0.01518 -0.00203 0.00396 60 4XY -0.00142 0.00036 -0.01275 -0.00435 0.00288 61 4XZ 0.00290 -0.00952 -0.01783 -0.00124 0.00677 62 4YZ 0.00546 -0.04401 0.00464 0.01692 -0.00797 63 6 H 1S 0.03208 0.13875 -0.02181 0.04550 -0.05992 64 2S 0.43257 -0.05422 0.10152 0.00536 0.03191 65 7 C 1S 0.00495 0.02120 0.00061 0.00547 -0.00247 66 2S -0.06875 0.08095 0.01302 0.05610 0.04212 67 2PX -0.04999 0.18937 -0.01360 0.01737 -0.02749 68 2PY 0.14859 0.13632 0.22714 -0.00300 -0.03274 69 2PZ 0.05480 -0.02914 -0.38745 -0.07000 -0.03276 70 3S 0.26790 0.14553 -0.07832 -0.36008 -0.14409 71 3PX 0.22033 -0.65424 -0.23001 0.01019 0.03054 72 3PY -0.46025 -0.15020 -1.04906 0.17404 0.05940 73 3PZ -0.30547 0.14148 1.30907 0.19135 -0.01625 74 4XX -0.00629 0.02780 0.04699 0.02611 0.00366 75 4YY 0.01692 0.00214 -0.01876 -0.00964 0.00597 76 4ZZ -0.01477 0.00982 -0.02143 -0.00801 -0.00603 77 4XY -0.04707 -0.00056 -0.00246 0.00567 -0.01020 78 4XZ -0.01876 -0.00567 -0.01295 0.00612 0.01205 79 4YZ 0.02493 -0.04252 -0.01036 -0.00553 -0.01625 80 8 H 1S -0.01827 0.08879 -0.17681 -0.00386 -0.05369 81 2S -0.26086 0.15231 0.54929 0.21760 0.07948 82 9 H 1S 0.05723 0.24702 0.19032 0.11716 0.02719 83 2S -0.20379 0.20521 -0.36163 -0.02051 -0.04355 84 10 C 1S 0.00494 0.02119 -0.00062 0.00547 -0.00248 85 2S -0.06878 0.08102 -0.01307 0.05593 0.04228 86 2PX -0.04946 0.18931 0.01348 0.01753 -0.02789 87 2PY -0.14864 -0.13614 0.22731 0.00297 0.03285 88 2PZ 0.05469 -0.02909 0.38727 -0.06966 -0.03317 89 3S 0.26808 0.14547 0.07889 -0.35943 -0.14410 90 3PX 0.21840 -0.65405 0.23014 0.00971 0.03179 91 3PY 0.45958 0.14937 -1.04925 -0.17414 -0.06000 92 3PZ -0.30472 0.14153 -1.30871 0.19075 -0.01511 93 4XX -0.00632 0.02777 -0.04701 0.02606 0.00365 94 4YY 0.01691 0.00219 0.01878 -0.00964 0.00600 95 4ZZ -0.01473 0.00980 0.02142 -0.00797 -0.00603 96 4XY 0.04705 0.00057 -0.00241 -0.00567 0.01021 97 4XZ -0.01874 -0.00566 0.01296 0.00611 0.01202 98 4YZ -0.02495 0.04253 -0.01032 0.00552 0.01625 99 11 H 1S -0.01800 0.08884 0.17652 -0.00357 -0.05381 100 2S -0.26050 0.15244 -0.54928 0.21698 0.08032 101 12 H 1S 0.05727 0.24698 -0.19036 0.11696 0.02714 102 2S -0.20304 0.20535 0.36131 -0.02003 -0.04411 103 13 H 1S 0.15945 -0.03634 0.01145 0.02820 0.08474 104 2S -0.32059 -0.11145 -0.43468 -0.21016 -0.17916 105 14 H 1S 0.15966 -0.03625 -0.01127 0.02811 0.08474 106 2S -0.32042 -0.11151 0.43468 -0.20906 -0.17875 107 15 C 1S 0.01021 -0.01309 0.00003 -0.03636 0.04843 108 2S 0.06033 0.09770 0.00011 -0.29443 0.17735 109 2PX -0.10441 -0.07449 0.00017 -0.33795 -0.11348 110 2PY 0.00011 0.00002 0.00343 -0.00001 0.00006 111 2PZ -0.25454 -0.04907 0.00013 -0.54444 -0.68810 112 3S -0.01714 -0.15497 -0.00026 0.67878 -0.44900 113 3PX 0.65905 0.20835 -0.00022 0.61333 0.35011 114 3PY -0.00031 -0.00007 -0.07797 0.00003 -0.00010 115 3PZ 0.78260 0.14660 -0.00040 1.32650 1.42411 116 4XX 0.05418 -0.01387 0.00003 -0.05371 -0.04483 117 4YY 0.05374 0.03179 0.00001 -0.02647 0.01355 118 4ZZ -0.06081 -0.01810 0.00002 0.01008 0.11140 119 4XY 0.00000 0.00000 -0.01159 0.00000 0.00000 120 4XZ 0.11371 0.00876 0.00004 -0.06840 -0.07689 121 4YZ 0.00000 0.00000 0.01395 0.00000 0.00001 122 16 H 1S 0.42896 -0.10644 0.00036 -0.53932 -0.10147 123 2S 0.18988 0.23672 -0.00043 1.03433 1.09287 124 17 H 1S -0.33059 -0.14045 0.00016 0.00737 0.76003 125 2S 0.03549 0.06869 0.00026 -1.06701 -1.32147 126 18 O 1S 0.01075 0.00576 -0.00411 0.00801 -0.00382 127 2S 0.03428 -0.02268 0.03055 -0.18136 0.17794 128 2PX -0.04282 0.07621 -0.01820 0.19279 -0.17589 129 2PY 0.16267 0.08058 0.01315 0.04380 -0.02569 130 2PZ -0.07642 0.00941 -0.00086 -0.07573 0.20053 131 3S -0.25810 -0.07750 -0.13726 0.00553 -0.14744 132 3PX -0.05327 -0.11336 0.10054 -0.26602 0.11918 133 3PY -0.19188 -0.03863 -0.12393 -0.23138 0.13603 134 3PZ -0.04973 0.02480 -0.02617 -0.06404 -0.31854 135 4XX 0.00691 0.00826 0.01904 -0.04717 0.07341 136 4YY -0.02053 -0.01745 -0.02963 -0.06175 0.06074 137 4ZZ 0.04602 -0.01049 0.01719 -0.05521 0.03662 138 4XY -0.01372 -0.00858 -0.03110 0.02246 -0.03529 139 4XZ -0.03088 -0.00707 0.00348 0.03579 0.00758 140 4YZ 0.03914 0.01433 0.01025 -0.03356 -0.02394 141 19 O 1S 0.01077 0.00576 0.00410 0.00801 -0.00381 142 2S 0.03435 -0.02264 -0.03033 -0.18141 0.17803 143 2PX -0.04264 0.07625 0.01788 0.19280 -0.17593 144 2PY -0.16270 -0.08056 0.01318 -0.04382 0.02573 145 2PZ -0.07639 0.00941 0.00092 -0.07570 0.20044 146 3S -0.25934 -0.07785 0.13719 0.00589 -0.14800 147 3PX -0.05379 -0.11354 -0.10017 -0.26592 0.11904 148 3PY 0.19218 0.03867 -0.12412 0.23129 -0.13591 149 3PZ -0.04939 0.02487 0.02618 -0.06402 -0.31850 150 4XX 0.00692 0.00826 -0.01898 -0.04719 0.07343 151 4YY -0.02053 -0.01743 0.02970 -0.06173 0.06074 152 4ZZ 0.04607 -0.01047 -0.01712 -0.05524 0.03667 153 4XY 0.01379 0.00859 -0.03107 -0.02252 0.03531 154 4XZ -0.03082 -0.00707 -0.00350 0.03579 0.00758 155 4YZ -0.03923 -0.01434 0.01023 0.03356 0.02393 156 20 C 1S -0.00484 -0.00630 -0.00772 0.00232 -0.02184 157 2S 0.13180 0.14625 0.06512 0.03731 0.01856 158 2PX -0.01030 0.16318 -0.14951 0.09573 0.02945 159 2PY -0.02923 -0.09307 -0.45788 0.11399 -0.01677 160 2PZ 0.02762 0.20268 0.16796 -0.02369 -0.01232 161 3S -0.12462 0.23578 -1.02556 -0.13414 0.06218 162 3PX -0.12580 -0.10763 0.61653 -0.23491 -0.04095 163 3PY 0.12306 0.32864 1.70502 -0.30707 0.11502 164 3PZ -0.06415 -0.18874 -0.36390 0.14777 -0.05531 165 4XX 0.01207 -0.02361 0.01201 0.02509 -0.04622 166 4YY 0.02144 0.03117 -0.07973 -0.01748 0.01790 167 4ZZ -0.01805 0.00373 0.02497 0.02679 -0.01482 168 4XY -0.07022 -0.03945 0.00313 -0.00061 -0.00228 169 4XZ 0.02703 -0.02697 -0.01687 -0.05695 0.05358 170 4YZ 0.05117 -0.01249 -0.01769 -0.02230 0.02979 171 21 H 1S -0.30460 0.03210 0.15981 0.11645 -0.23298 172 2S 0.30966 -0.22587 -0.76508 0.03634 0.12936 173 22 C 1S -0.00481 -0.00629 0.00771 0.00232 -0.02182 174 2S 0.13235 0.14635 -0.06515 0.03740 0.01834 175 2PX -0.01100 0.16311 0.14944 0.09585 0.02942 176 2PY 0.02996 0.09310 -0.45784 -0.11447 0.01698 177 2PZ 0.02769 0.20276 -0.16794 -0.02415 -0.01181 178 3S -0.12862 0.23493 1.02551 -0.13322 0.06157 179 3PX -0.12340 -0.10730 -0.61638 -0.23576 -0.04029 180 3PY -0.12565 -0.32907 1.70493 0.30908 -0.11664 181 3PZ -0.06569 -0.18935 0.36372 0.14922 -0.05713 182 4XX 0.01210 -0.02360 -0.01206 0.02511 -0.04624 183 4YY 0.02132 0.03116 0.07974 -0.01739 0.01785 184 4ZZ -0.01802 0.00373 -0.02497 0.02676 -0.01482 185 4XY 0.07018 0.03944 0.00314 0.00062 0.00229 186 4XZ 0.02704 -0.02697 0.01695 -0.05693 0.05358 187 4YZ -0.05116 0.01249 -0.01773 0.02229 -0.02978 188 23 H 1S -0.30448 0.03208 -0.16003 0.11620 -0.23292 189 2S 0.30849 -0.22618 0.76533 0.03788 0.12788 91 92 93 94 95 V V V V V Eigenvalues -- 0.83567 0.84783 0.84911 0.85914 0.86661 1 1 C 1S -0.01295 0.01213 0.00763 0.00054 -0.02484 2 2S 0.06651 -0.00485 0.06927 0.09019 0.23065 3 2PX 0.13259 0.14625 0.24946 0.02712 -0.02276 4 2PY 0.00041 -0.16904 0.24229 0.04618 -0.23547 5 2PZ -0.00479 -0.02432 -0.16191 0.01901 0.12384 6 3S -0.32163 -0.21730 -1.44391 -0.06052 -0.78239 7 3PX -0.48953 -0.33019 -1.39565 0.19634 0.30413 8 3PY 0.28795 0.27082 -1.22627 -0.00109 0.25915 9 3PZ 0.74697 0.39285 0.48426 -0.33061 -0.36011 10 4XX -0.03973 0.01101 0.01069 0.01118 0.05055 11 4YY 0.04021 0.01007 0.00020 -0.00272 -0.08248 12 4ZZ -0.01088 -0.00448 -0.03241 0.00407 0.03981 13 4XY -0.00201 0.00974 0.03192 -0.01351 -0.00923 14 4XZ 0.03136 0.00031 0.00021 -0.00558 -0.00511 15 4YZ 0.00527 0.00712 0.00122 0.00979 -0.04974 16 2 H 1S 0.00295 -0.01592 0.15622 0.01230 -0.28011 17 2S 0.03417 0.18058 -0.62871 0.04644 0.68969 18 3 C 1S -0.01248 -0.01454 -0.01495 0.00238 -0.02008 19 2S 0.25380 0.11418 -0.04230 0.05257 0.19905 20 2PX 0.03015 -0.02989 -0.33321 0.01744 -0.18894 21 2PY 0.35229 -0.15385 -0.43348 0.10273 -0.09679 22 2PZ 0.04051 0.09034 0.27519 -0.19375 0.45533 23 3S -1.50720 -0.56741 1.45444 0.40752 0.16822 24 3PX -0.19887 0.12121 1.39310 -0.03494 0.57355 25 3PY -0.79589 0.34096 1.94783 -0.34614 0.59475 26 3PZ 0.26957 -0.13219 -1.49219 0.25177 -1.43819 27 4XX 0.01683 0.01183 -0.01008 -0.03518 0.01870 28 4YY -0.04398 0.00450 0.06328 0.01875 0.03645 29 4ZZ 0.02809 -0.01556 -0.01928 0.01816 -0.00625 30 4XY -0.00171 0.00061 0.00843 -0.02049 -0.01834 31 4XZ -0.02264 0.01510 0.00479 0.01952 0.03008 32 4YZ -0.00636 0.00047 -0.00572 -0.00664 0.04852 33 4 C 1S 0.01252 -0.01436 0.01512 0.00241 0.02009 34 2S -0.25401 0.11441 0.04087 0.05269 -0.19903 35 2PX -0.03031 -0.02609 0.33338 0.01798 0.18897 36 2PY 0.35185 0.14951 -0.43535 -0.10320 -0.09687 37 2PZ -0.04062 0.08710 -0.27592 -0.19466 -0.45516 38 3S 1.50925 -0.58244 -1.44717 0.40445 -0.16903 39 3PX 0.19912 0.10509 -1.39376 -0.03704 -0.57355 40 3PY -0.79474 -0.32058 1.95216 0.34847 0.59508 41 3PZ -0.26962 -0.11478 1.49241 0.25578 1.43831 42 4XX -0.01689 0.01193 0.00996 -0.03516 -0.01869 43 4YY 0.04399 0.00386 -0.06336 0.01867 -0.03641 44 4ZZ -0.02802 -0.01542 0.01948 0.01815 0.00620 45 4XY -0.00165 -0.00050 0.00842 0.02049 -0.01836 46 4XZ 0.02264 0.01513 -0.00499 0.01949 -0.03006 47 4YZ -0.00645 -0.00058 -0.00573 0.00669 0.04856 48 5 C 1S 0.01293 0.01204 -0.00776 0.00055 0.02483 49 2S -0.06612 -0.00557 -0.06924 0.09020 -0.23057 50 2PX -0.13259 0.14308 -0.25114 0.02700 0.02277 51 2PY 0.00010 0.17220 0.24008 -0.04573 -0.23501 52 2PZ 0.00521 -0.02260 0.16231 0.01877 -0.12383 53 3S 0.32050 -0.19934 1.44599 -0.05861 0.78222 54 3PX 0.48956 -0.31263 1.39917 0.19657 -0.30431 55 3PY 0.28825 -0.28567 -1.22223 -0.00136 0.25788 56 3PZ -0.74895 0.38688 -0.48920 -0.32965 0.36068 57 4XX 0.03972 0.01099 -0.01082 0.01114 -0.05055 58 4YY -0.04019 0.00994 -0.00032 -0.00268 0.08245 59 4ZZ 0.01086 -0.00402 0.03243 0.00412 -0.03976 60 4XY -0.00201 -0.00935 0.03201 0.01355 -0.00920 61 4XZ -0.03137 0.00023 -0.00021 -0.00559 0.00510 62 4YZ 0.00533 -0.00709 0.00132 -0.00991 -0.04977 63 6 H 1S -0.00288 -0.01802 -0.15589 0.01221 0.27990 64 2S -0.03434 0.18885 0.62581 0.04745 -0.68867 65 7 C 1S 0.00709 -0.00200 0.00895 0.01127 0.00078 66 2S -0.15861 -0.23758 -0.10893 0.18792 0.05340 67 2PX 0.38875 0.16873 0.00217 0.39024 0.18606 68 2PY 0.22260 0.09945 0.17956 -0.04261 -0.14419 69 2PZ 0.24009 0.31070 -0.15495 0.28266 0.18832 70 3S 0.14369 0.89058 0.86816 -0.76208 -0.07318 71 3PX -1.39277 -0.18450 -0.25446 -0.62075 -0.42748 72 3PY -1.09145 -0.44388 -0.92733 0.32973 0.51432 73 3PZ -0.41574 -0.45052 1.15262 -0.36801 -0.85213 74 4XX 0.01281 -0.06180 -0.03253 -0.02705 -0.00382 75 4YY -0.02647 -0.00732 -0.02128 0.00225 0.01361 76 4ZZ -0.00696 0.03993 0.06710 0.05604 -0.00075 77 4XY 0.00448 0.04194 0.00418 0.07054 0.01464 78 4XZ 0.00591 -0.02831 -0.04323 0.02888 0.00048 79 4YZ 0.00802 0.08296 0.00561 0.03928 -0.00627 80 8 H 1S 0.09484 0.28651 0.15420 0.37576 -0.01496 81 2S -0.65306 -0.85504 0.07804 -0.43447 -0.42646 82 9 H 1S 0.06001 -0.34840 -0.12233 -0.17114 -0.06948 83 2S 0.48204 0.33491 -0.11015 0.85487 0.56152 84 10 C 1S -0.00708 -0.00211 -0.00893 0.01126 -0.00078 85 2S 0.15887 -0.23591 0.11167 0.18795 -0.05353 86 2PX -0.38899 0.16834 -0.00447 0.39012 -0.18638 87 2PY 0.22260 -0.09677 0.18080 0.04262 -0.14437 88 2PZ -0.24058 0.31236 0.15101 0.28225 -0.18846 89 3S -0.14505 0.87971 -0.87830 -0.76304 0.07388 90 3PX 1.39314 -0.17985 0.25698 -0.62023 0.42828 91 3PY -1.09189 0.43110 -0.93298 -0.32930 0.51534 92 3PZ 0.41688 -0.46469 -1.14652 -0.36682 0.85202 93 4XX -0.01272 -0.06143 0.03329 -0.02702 0.00382 94 4YY 0.02647 -0.00708 0.02136 0.00221 -0.01358 95 4ZZ 0.00691 0.03922 -0.06762 0.05603 0.00070 96 4XY 0.00454 -0.04192 0.00474 -0.07054 0.01467 97 4XZ -0.00587 -0.02777 0.04352 0.02898 -0.00052 98 4YZ 0.00812 -0.08283 0.00661 -0.03922 -0.00629 99 11 H 1S -0.09522 0.28447 -0.15790 0.37575 0.01477 100 2S 0.65444 -0.85542 -0.06750 -0.43371 0.42655 101 12 H 1S -0.05944 -0.34710 0.12655 -0.17101 0.06941 102 2S -0.48251 0.33586 0.10561 0.85424 -0.56213 103 13 H 1S -0.00726 -0.08672 -0.17926 0.01257 -0.32304 104 2S -0.22440 0.33986 1.42104 -0.26914 1.28245 105 14 H 1S 0.00731 -0.08483 0.18031 0.01308 0.32302 106 2S 0.22404 0.32412 -1.42452 -0.27206 -1.28246 107 15 C 1S -0.00001 -0.02385 0.00013 0.02834 -0.00002 108 2S -0.00034 0.31657 -0.00178 -0.59500 0.00071 109 2PX 0.00012 -0.19412 0.00102 0.21580 -0.00027 110 2PY -0.00080 -0.00001 -0.00219 -0.00001 0.00929 111 2PZ 0.00036 -0.19982 0.00103 -0.11600 0.00005 112 3S 0.00064 -0.61603 0.00347 1.22697 -0.00151 113 3PX -0.00041 0.53243 -0.00285 -0.50099 0.00062 114 3PY -0.00694 -0.00060 -0.09535 0.00006 -0.00534 115 3PZ -0.00058 0.29297 -0.00153 0.49172 -0.00026 116 4XX 0.00007 -0.06512 0.00034 0.07534 -0.00006 117 4YY -0.00006 0.06282 -0.00034 -0.11130 0.00011 118 4ZZ -0.00006 0.01437 -0.00007 -0.00164 0.00001 119 4XY -0.00330 0.00007 0.01038 -0.00001 -0.00181 120 4XZ 0.00007 -0.04606 0.00023 0.02640 -0.00002 121 4YZ -0.00987 0.00004 0.00672 0.00000 -0.00534 122 16 H 1S 0.00034 -0.40896 0.00213 0.47408 -0.00045 123 2S -0.00100 0.92031 -0.00489 -0.79108 0.00098 124 17 H 1S -0.00035 -0.00132 0.00007 0.18045 -0.00016 125 2S 0.00047 -0.02618 0.00000 -0.75932 0.00070 126 18 O 1S -0.00563 -0.00136 -0.00254 0.00111 -0.00061 127 2S -0.05968 -0.08327 0.03975 0.04955 0.06787 128 2PX 0.03278 0.06092 -0.02044 -0.04892 0.04440 129 2PY 0.00376 0.03307 -0.04198 -0.02095 -0.01546 130 2PZ 0.10952 0.02585 -0.01494 0.00311 0.06114 131 3S 0.44813 0.32648 0.10494 -0.32832 -0.21265 132 3PX 0.13622 -0.03317 0.13996 -0.02744 -0.06199 133 3PY 0.10126 0.06252 0.04466 -0.04731 -0.03197 134 3PZ -0.04442 -0.06635 0.00054 -0.00473 -0.05708 135 4XX -0.01364 0.00685 0.03782 -0.04699 0.01169 136 4YY -0.01388 -0.03609 0.01553 0.05666 -0.00093 137 4ZZ -0.01918 -0.04032 -0.01253 0.02843 0.03897 138 4XY 0.01600 -0.01909 0.01339 0.03677 -0.01765 139 4XZ -0.00864 -0.01947 0.00054 0.02890 -0.01101 140 4YZ 0.00543 -0.02717 -0.01163 0.00730 0.01496 141 19 O 1S 0.00563 -0.00132 0.00255 0.00111 0.00061 142 2S 0.05964 -0.08361 -0.03896 0.04948 -0.06785 143 2PX -0.03265 0.06111 0.01976 -0.04894 -0.04427 144 2PY 0.00382 -0.03357 -0.04166 0.02091 -0.01547 145 2PZ -0.10984 0.02585 0.01460 0.00305 -0.06106 146 3S -0.44861 0.32442 -0.10838 -0.32798 0.21302 147 3PX -0.13642 -0.03511 -0.13957 -0.02732 0.06189 148 3PY 0.10153 -0.06183 0.04542 0.04724 -0.03203 149 3PZ 0.04487 -0.06628 0.00021 -0.00470 0.05697 150 4XX 0.01355 0.00643 -0.03791 -0.04702 -0.01157 151 4YY 0.01387 -0.03624 -0.01519 0.05668 0.00085 152 4ZZ 0.01921 -0.04012 0.01292 0.02838 -0.03897 153 4XY 0.01593 0.01926 0.01318 -0.03681 -0.01756 154 4XZ 0.00869 -0.01947 -0.00029 0.02889 0.01094 155 4YZ 0.00538 0.02704 -0.01192 -0.00728 0.01496 156 20 C 1S -0.01140 0.01827 -0.01134 -0.00754 0.00193 157 2S 0.20716 -0.10841 0.01859 -0.17841 0.03738 158 2PX -0.03402 -0.28126 -0.01459 0.14930 -0.06457 159 2PY 0.07584 -0.17884 0.09898 0.06868 -0.29335 160 2PZ -0.43127 0.18403 -0.21084 -0.07162 0.13765 161 3S 0.14302 0.27520 0.02783 0.21681 -0.57170 162 3PX -0.25738 0.43850 -0.07161 -0.38573 0.27794 163 3PY -0.86502 0.36831 -0.06717 -0.12860 0.85353 164 3PZ 1.63515 -0.44472 0.72302 0.26021 -0.42904 165 4XX 0.00631 -0.00583 0.03311 0.03819 -0.01772 166 4YY 0.02540 0.00696 0.00856 -0.02735 -0.03875 167 4ZZ 0.02274 -0.01060 -0.03371 -0.01439 0.03355 168 4XY -0.00160 0.00513 -0.01222 0.00295 0.01091 169 4XZ -0.01043 -0.01897 0.00468 0.00250 -0.01682 170 4YZ 0.00332 -0.01476 0.00912 -0.03386 -0.01816 171 21 H 1S -0.01637 0.09660 -0.22888 0.00659 0.23059 172 2S 1.13715 -0.48125 0.52471 0.13523 -0.63600 173 22 C 1S 0.01140 0.01842 0.01113 -0.00754 -0.00192 174 2S -0.20699 -0.10905 -0.01724 -0.17859 -0.03698 175 2PX 0.03448 -0.28099 0.01773 0.14942 0.06429 176 2PY 0.07550 0.18009 0.09694 -0.06916 -0.29332 177 2PZ 0.43093 0.18722 0.20868 -0.07181 -0.13761 178 3S -0.14355 0.27502 -0.03110 0.21851 0.57097 179 3PX 0.25661 0.43971 0.06683 -0.38647 -0.27746 180 3PY -0.86421 -0.37022 -0.06300 0.13053 0.85355 181 3PZ -1.63423 -0.45605 -0.71787 0.26092 0.42880 182 4XX -0.00625 -0.00623 -0.03307 0.03820 0.01768 183 4YY -0.02543 0.00682 -0.00861 -0.02727 0.03879 184 4ZZ -0.02268 -0.01025 0.03384 -0.01442 -0.03352 185 4XY -0.00161 -0.00528 -0.01218 -0.00295 0.01096 186 4XZ 0.01039 -0.01900 -0.00450 0.00253 0.01685 187 4YZ 0.00335 0.01486 0.00892 0.03383 -0.01822 188 23 H 1S 0.01658 0.09928 0.22773 0.00633 -0.23066 189 2S -1.13665 -0.48937 -0.51919 0.13625 0.63619 96 97 98 99 100 V V V V V Eigenvalues -- 0.88233 0.88805 0.89108 0.89726 0.90402 1 1 C 1S 0.00052 -0.01292 -0.01884 0.01045 0.01558 2 2S -0.13891 -0.06845 0.36474 -0.13222 -0.01554 3 2PX -0.02566 -0.20298 -0.00439 0.01499 -0.00084 4 2PY 0.21467 0.08392 -0.56247 0.10860 0.24421 5 2PZ 0.08238 0.18594 -0.22052 -0.06039 -0.01844 6 3S -0.18109 -0.84711 -0.34156 0.35935 -0.09730 7 3PX 0.09584 0.71854 -0.49875 -0.46734 -0.15715 8 3PY -0.76127 -0.45401 1.66288 -0.42399 -0.79079 9 3PZ -0.45429 -1.62375 1.11134 0.85066 0.22283 10 4XX -0.01881 -0.01327 0.02546 0.01856 -0.00323 11 4YY 0.00697 -0.00989 -0.06495 0.00389 0.03557 12 4ZZ -0.03106 -0.01738 0.07994 -0.03209 -0.03981 13 4XY 0.02633 0.00757 -0.02751 0.00943 0.00296 14 4XZ 0.02745 0.03112 -0.00590 -0.02190 -0.03279 15 4YZ -0.01747 -0.05801 0.04541 0.03351 -0.01634 16 2 H 1S 0.12013 -0.00815 -0.34309 0.05399 0.27977 17 2S -0.57789 -0.18557 1.46304 -0.38857 -0.70933 18 3 C 1S -0.02136 -0.00679 -0.00464 0.00554 -0.00762 19 2S 0.01132 0.10166 0.14374 -0.02004 0.32310 20 2PX -0.21922 -0.07761 0.06382 -0.00433 -0.19859 21 2PY -0.12653 0.24836 -0.09344 -0.08439 -0.20395 22 2PZ 0.26890 0.38503 -0.18936 -0.05495 0.36299 23 3S 0.25133 0.06365 -1.07491 -0.75820 -0.90321 24 3PX 0.39137 0.32366 -0.35915 0.05468 0.50374 25 3PY 0.19323 -1.47985 0.48963 0.66498 0.63527 26 3PZ -0.87821 -2.04222 1.23680 0.09776 -0.87953 27 4XX 0.02896 0.02086 0.01248 -0.00048 0.02032 28 4YY -0.01100 -0.02735 0.01765 -0.03668 0.00913 29 4ZZ -0.02052 0.03480 -0.04453 0.02698 0.02660 30 4XY -0.03166 -0.00488 0.00557 0.06954 -0.01817 31 4XZ -0.00050 -0.02675 0.00989 -0.03468 0.04270 32 4YZ 0.07049 0.02094 0.00333 -0.04747 0.04588 33 4 C 1S -0.02133 0.00683 0.00469 0.00555 -0.00763 34 2S 0.01077 -0.10186 -0.14380 -0.02015 0.32314 35 2PX -0.21909 0.07807 -0.06344 -0.00409 -0.19862 36 2PY 0.12696 0.24781 -0.09351 0.08504 0.20409 37 2PZ 0.26831 -0.38550 0.18868 -0.05610 0.36298 38 3S 0.25340 -0.06247 1.07341 -0.75997 -0.90309 39 3PX 0.39125 -0.32463 0.35868 0.05333 0.50382 40 3PY -0.19565 -1.47790 0.48844 -0.66902 -0.63562 41 3PZ -0.87619 2.04391 -1.23521 0.10463 -0.87965 42 4XX 0.02889 -0.02092 -0.01256 -0.00053 0.02032 43 4YY -0.01103 0.02741 -0.01770 -0.03656 0.00911 44 4ZZ -0.02046 -0.03479 0.04464 0.02680 0.02661 45 4XY 0.03164 -0.00483 0.00537 -0.06958 0.01817 46 4XZ -0.00051 0.02680 -0.00994 -0.03459 0.04269 47 4YZ -0.07041 0.02099 0.00357 0.04753 -0.04588 48 5 C 1S 0.00060 0.01291 0.01887 0.01043 0.01558 49 2S -0.13958 0.06885 -0.36463 -0.13140 -0.01543 50 2PX -0.02527 0.20297 0.00449 0.01537 -0.00090 51 2PY -0.21581 0.08408 -0.56241 -0.10751 -0.24419 52 2PZ 0.08237 -0.18601 0.22045 -0.06118 -0.01841 53 3S -0.17886 0.84692 0.34228 0.36028 -0.09797 54 3PX 0.09505 -0.71787 0.49767 -0.47014 -0.15722 55 3PY 0.76413 -0.45462 1.66259 0.42040 0.79101 56 3PZ -0.45289 1.62347 -1.10958 0.85611 0.22263 57 4XX -0.01887 0.01326 -0.02537 0.01860 -0.00324 58 4YY 0.00718 0.00987 0.06498 0.00377 0.03558 59 4ZZ -0.03123 0.01749 -0.07998 -0.03187 -0.03980 60 4XY -0.02635 0.00762 -0.02747 -0.00936 -0.00296 61 4XZ 0.02742 -0.03116 0.00579 -0.02198 -0.03280 62 4YZ 0.01740 -0.05797 0.04526 -0.03370 0.01632 63 6 H 1S 0.12099 0.00804 0.34307 0.05335 0.27974 64 2S -0.58098 0.18647 -1.46311 -0.38554 -0.70929 65 7 C 1S 0.00606 0.00292 0.00256 -0.02600 -0.00466 66 2S -0.41319 -0.17232 0.01512 -0.02939 0.19130 67 2PX -0.10084 -0.44428 -0.05069 -0.05782 0.11030 68 2PY 0.10028 -0.11316 0.06995 -0.01987 -0.00375 69 2PZ 0.13627 -0.23766 -0.33663 -0.04338 0.11728 70 3S 0.72116 0.21330 -0.28289 0.75965 0.05609 71 3PX 0.09463 1.51544 -0.07613 -0.08194 -0.37036 72 3PY -0.05402 0.90390 -0.73478 -0.30287 -0.07353 73 3PZ -0.25019 0.42211 1.16578 0.19396 -0.21948 74 4XX 0.01080 0.03551 0.01352 -0.03490 -0.01976 75 4YY -0.07125 -0.00131 -0.00102 0.03681 0.03707 76 4ZZ -0.00714 -0.05812 -0.01586 -0.01897 0.02125 77 4XY -0.07027 -0.02934 0.02402 -0.00861 -0.00994 78 4XZ 0.00615 0.02388 0.02673 -0.03471 -0.04780 79 4YZ 0.00876 0.00299 -0.03644 -0.05578 -0.01276 80 8 H 1S 0.02959 -0.17690 -0.02086 -0.32005 -0.10551 81 2S -0.29066 0.72341 0.69460 0.23278 -0.16385 82 9 H 1S 0.29747 0.27470 0.11258 -0.21172 -0.12988 83 2S -0.47116 -1.08698 -0.31716 -0.02457 0.39468 84 10 C 1S 0.00606 -0.00290 -0.00262 -0.02600 -0.00466 85 2S -0.41300 0.17330 -0.01416 -0.02900 0.19129 86 2PX -0.09986 0.44460 0.05127 -0.05744 0.11022 87 2PY -0.10051 -0.11281 0.07040 0.01944 0.00377 88 2PZ 0.13738 0.23730 0.33657 -0.04412 0.11708 89 3S 0.72171 -0.21601 0.28254 0.75865 0.05622 90 3PX 0.09132 -1.51575 0.07486 -0.08416 -0.37035 91 3PY 0.05487 0.90286 -0.73504 0.30659 0.07348 92 3PZ -0.25264 -0.42174 -1.16495 0.19693 -0.21860 93 4XX 0.01071 -0.03546 -0.01369 -0.03489 -0.01978 94 4YY -0.07126 0.00139 0.00123 0.03685 0.03708 95 4ZZ -0.00700 0.05816 0.01594 -0.01897 0.02125 96 4XY 0.07028 -0.02950 0.02379 0.00851 0.00991 97 4XZ 0.00603 -0.02382 -0.02681 -0.03471 -0.04779 98 4YZ -0.00880 0.00301 -0.03635 0.05585 0.01275 99 11 H 1S 0.03005 0.17714 0.02047 -0.32006 -0.10548 100 2S -0.29324 -0.72277 -0.69409 0.23399 -0.16338 101 12 H 1S 0.29686 -0.27492 -0.11399 -0.21176 -0.12979 102 2S -0.46867 1.08794 0.31913 -0.02414 0.39442 103 13 H 1S -0.26155 -0.04354 0.03359 0.31315 -0.18733 104 2S 0.83079 0.58244 -0.28965 -0.08027 1.15455 105 14 H 1S -0.26135 0.04365 -0.03243 0.31330 -0.18737 106 2S 0.82982 -0.58398 0.28789 -0.08219 1.15474 107 15 C 1S 0.01461 -0.00001 -0.00001 -0.00425 0.01176 108 2S -0.12200 0.00069 -0.00100 -0.79101 -0.10165 109 2PX 0.01017 -0.00019 0.00037 0.27496 0.06512 110 2PY 0.00004 0.00342 0.00624 -0.00003 0.00000 111 2PZ -0.20270 0.00035 -0.00006 -0.15263 -0.02857 112 3S 0.15328 -0.00167 0.00268 2.08159 0.36059 113 3PX -0.20585 0.00033 -0.00018 -0.22262 0.15424 114 3PY -0.00006 0.00903 -0.06146 0.00013 -0.00004 115 3PZ 0.74349 -0.00094 -0.00040 0.09558 -0.05935 116 4XX 0.05567 -0.00005 -0.00006 -0.02245 -0.01684 117 4YY -0.05524 0.00008 -0.00002 -0.03571 0.01916 118 4ZZ -0.00944 0.00001 0.00002 0.00222 0.02531 119 4XY 0.00002 0.01255 0.00059 0.00000 -0.00002 120 4XZ -0.00018 0.00001 -0.00002 -0.01685 0.01493 121 4YZ -0.00002 -0.00488 -0.00418 0.00001 0.00001 122 16 H 1S 0.20706 -0.00034 0.00011 0.16737 0.05291 123 2S -0.04470 0.00048 -0.00090 -0.66446 -0.06467 124 17 H 1S 0.02109 -0.00016 0.00036 0.23788 0.18564 125 2S -0.53368 0.00116 -0.00073 -0.80025 -0.16553 126 18 O 1S -0.00654 -0.00312 -0.00205 -0.00256 0.00884 127 2S 0.06958 0.01705 0.01077 -0.22850 -0.02631 128 2PX -0.09038 0.06270 0.00439 -0.03039 0.07716 129 2PY -0.07756 -0.04293 -0.00085 0.20596 0.15549 130 2PZ -0.05063 0.08836 0.01976 -0.09995 0.08494 131 3S -0.08915 0.10420 0.19088 0.28760 -0.15891 132 3PX 0.06687 -0.00291 0.08767 0.16538 -0.13362 133 3PY 0.21561 0.11036 0.05365 -0.26980 -0.34780 134 3PZ 0.04551 -0.05069 -0.02652 0.06649 -0.12715 135 4XX -0.00991 0.00656 0.01076 -0.07686 -0.00315 136 4YY 0.06136 0.00883 0.01535 -0.06126 -0.03350 137 4ZZ 0.00617 0.00333 -0.01271 -0.09613 0.00735 138 4XY 0.01315 0.01404 0.02013 0.03745 -0.00436 139 4XZ 0.02070 0.00262 -0.01087 0.01820 -0.00750 140 4YZ 0.00501 0.00706 -0.00355 -0.03303 0.01018 141 19 O 1S -0.00652 0.00313 0.00205 -0.00257 0.00884 142 2S 0.06946 -0.01689 -0.01144 -0.22848 -0.02628 143 2PX -0.09052 -0.06246 -0.00431 -0.03049 0.07720 144 2PY 0.07741 -0.04279 -0.00148 -0.20599 -0.15546 145 2PZ -0.05085 -0.08807 -0.01988 -0.10004 0.08492 146 3S -0.08970 -0.10440 -0.19018 0.28790 -0.15897 147 3PX 0.06673 0.00250 -0.08745 0.16564 -0.13373 148 3PY -0.21519 0.11040 0.05475 0.26979 0.34776 149 3PZ 0.04570 0.05050 0.02657 0.06654 -0.12707 150 4XX -0.00995 -0.00643 -0.01096 -0.07682 -0.00314 151 4YY 0.06131 -0.00888 -0.01558 -0.06123 -0.03348 152 4ZZ 0.00615 -0.00321 0.01248 -0.09617 0.00735 153 4XY -0.01309 0.01412 0.02004 -0.03749 0.00435 154 4XZ 0.02072 -0.00268 0.01089 0.01817 -0.00750 155 4YZ -0.00500 0.00702 -0.00346 0.03304 -0.01018 156 20 C 1S -0.00491 0.00326 -0.00749 0.00912 -0.00624 157 2S -0.39752 0.14981 -0.03094 -0.21413 0.36049 158 2PX 0.15082 -0.05281 0.00004 -0.14327 0.00936 159 2PY -0.14586 0.11989 0.09805 -0.13290 0.16693 160 2PZ 0.22997 -0.23787 -0.21030 0.18819 -0.25255 161 3S 0.96465 -0.20374 0.52318 0.49859 -0.83149 162 3PX -0.19172 -0.11936 -0.26700 0.34806 -0.10270 163 3PY 0.39741 -0.54131 -0.67965 0.25432 -0.45261 164 3PZ -0.42834 0.83682 0.78721 -0.44484 0.58989 165 4XX -0.03888 0.01948 0.02130 -0.02175 0.02828 166 4YY -0.01884 0.02144 0.02187 -0.01306 0.01990 167 4ZZ -0.00334 0.00287 -0.02032 0.01897 0.00554 168 4XY 0.02728 -0.00255 -0.00115 0.04095 -0.04941 169 4XZ 0.00387 -0.00816 0.00970 -0.05605 0.00381 170 4YZ -0.05367 0.00741 0.01588 -0.01931 0.05180 171 21 H 1S 0.14559 -0.06567 -0.15910 0.16388 -0.22141 172 2S -0.76079 0.78489 0.69984 -0.68083 0.92296 173 22 C 1S -0.00490 -0.00326 0.00752 0.00909 -0.00625 174 2S -0.39776 -0.14862 0.03118 -0.21442 0.36049 175 2PX 0.15087 0.05268 -0.00067 -0.14326 0.00941 176 2PY 0.14615 0.11940 0.09801 0.13278 -0.16707 177 2PZ 0.23071 0.23709 0.21023 0.18793 -0.25265 178 3S 0.96407 0.20101 -0.52396 0.50001 -0.83144 179 3PX -0.19085 0.11936 0.26806 0.34783 -0.10280 180 3PY -0.39944 -0.54018 -0.67933 -0.25357 0.45297 181 3PZ -0.43119 -0.83515 -0.78715 -0.44390 0.58993 182 4XX -0.03895 -0.01938 -0.02121 -0.02170 0.02829 183 4YY -0.01891 -0.02137 -0.02187 -0.01304 0.01992 184 4ZZ -0.00333 -0.00289 0.02035 0.01888 0.00551 185 4XY -0.02729 -0.00244 -0.00120 -0.04095 0.04942 186 4XZ 0.00388 0.00822 -0.00986 -0.05602 0.00384 187 4YZ 0.05371 0.00727 0.01584 0.01928 -0.05181 188 23 H 1S 0.14587 0.06515 0.15917 0.16344 -0.22164 189 2S -0.76325 -0.78231 -0.69970 -0.68008 0.92333 101 102 103 104 105 V V V V V Eigenvalues -- 0.91949 0.95057 0.96227 0.97338 0.98559 1 1 C 1S -0.00459 -0.00594 -0.00522 0.00837 0.01181 2 2S 0.31152 -0.30301 -0.01776 -0.16827 0.14208 3 2PX -0.04567 -0.04959 -0.03406 -0.02377 0.00375 4 2PY -0.38761 0.27603 -0.01880 0.18984 -0.04397 5 2PZ -0.07832 -0.00676 -0.04945 -0.27818 -0.21106 6 3S -0.66562 0.84177 0.48394 1.70591 -0.72616 7 3PX 0.17117 0.21569 0.16185 -0.24357 -0.21440 8 3PY 0.80643 -0.34719 0.13473 -0.27440 0.19073 9 3PZ -0.05392 -0.19695 0.54722 2.11708 0.57526 10 4XX -0.00387 -0.03730 -0.01880 -0.07711 -0.00590 11 4YY -0.02877 0.02241 -0.00613 0.01800 0.05910 12 4ZZ 0.08432 -0.03673 0.02270 0.07327 -0.02612 13 4XY -0.01547 0.00405 -0.05136 -0.04804 0.02971 14 4XZ 0.01147 0.02585 0.02628 -0.02440 0.00075 15 4YZ -0.01143 -0.00128 -0.01509 -0.02648 0.02528 16 2 H 1S -0.29947 0.18701 -0.04288 0.08067 0.08771 17 2S 0.93939 -0.59436 0.14553 -0.46011 -0.00338 18 3 C 1S -0.00330 -0.00177 -0.00183 -0.00022 0.01004 19 2S 0.29426 -0.23079 -0.13971 0.41389 0.47062 20 2PX 0.03951 0.13860 -0.05349 0.02767 0.07732 21 2PY -0.10518 0.12466 -0.19169 -0.22531 0.08722 22 2PZ 0.09026 -0.16165 -0.06441 -0.03416 0.06206 23 3S -0.45351 0.64489 0.56156 -1.29555 -1.99978 24 3PX -0.12660 -0.22386 -0.10705 -0.43694 0.07638 25 3PY -0.06236 -0.26512 1.00072 1.98292 -0.69999 26 3PZ -0.00051 0.24992 0.60266 1.16839 -0.52140 27 4XX 0.02940 -0.00713 -0.00574 0.01881 0.03157 28 4YY 0.04956 -0.02604 0.02119 0.03615 -0.00084 29 4ZZ -0.03564 0.00574 -0.02245 -0.00813 0.03673 30 4XY -0.03043 -0.01271 -0.01629 -0.00656 0.02413 31 4XZ 0.00680 -0.00225 0.02805 0.02086 -0.02832 32 4YZ 0.04623 -0.02890 0.00579 -0.00983 -0.03069 33 4 C 1S -0.00330 -0.00178 0.00184 0.00021 -0.01005 34 2S 0.29414 -0.23101 0.13985 -0.41408 -0.47087 35 2PX 0.03953 0.13851 0.05336 -0.02771 -0.07740 36 2PY 0.10529 -0.12449 -0.19159 -0.22533 0.08713 37 2PZ 0.09011 -0.16170 0.06449 0.03423 -0.06199 38 3S -0.45328 0.64570 -0.56226 1.29584 2.00100 39 3PX -0.12680 -0.22399 0.10738 0.43735 -0.07640 40 3PY 0.06183 0.26385 1.00014 1.98254 -0.69926 41 3PZ 0.00021 0.25064 -0.60296 -1.16897 0.52127 42 4XX 0.02941 -0.00714 0.00574 -0.01883 -0.03157 43 4YY 0.04954 -0.02601 -0.02118 -0.03618 0.00081 44 4ZZ -0.03565 0.00568 0.02247 0.00815 -0.03674 45 4XY 0.03044 0.01272 -0.01632 -0.00658 0.02416 46 4XZ 0.00679 -0.00221 -0.02804 -0.02086 0.02831 47 4YZ -0.04626 0.02891 0.00582 -0.00980 -0.03075 48 5 C 1S -0.00458 -0.00594 0.00522 -0.00838 -0.01181 49 2S 0.31140 -0.30324 0.01763 0.16825 -0.14176 50 2PX -0.04560 -0.04966 0.03406 0.02391 -0.00372 51 2PY 0.38765 -0.27610 -0.01880 0.18982 -0.04379 52 2PZ -0.07843 -0.00677 0.04941 0.27818 0.21120 53 3S -0.66475 0.84310 -0.48357 -1.70619 0.72501 54 3PX 0.17115 0.21583 -0.16211 0.24278 0.21457 55 3PY -0.80681 0.34702 0.13473 -0.27471 0.19020 56 3PZ -0.05338 -0.19639 -0.54691 -2.11700 -0.57613 57 4XX -0.00386 -0.03732 0.01880 0.07710 0.00591 58 4YY -0.02878 0.02240 0.00612 -0.01798 -0.05907 59 4ZZ 0.08432 -0.03670 -0.02271 -0.07330 0.02612 60 4XY 0.01546 -0.00401 -0.05136 -0.04805 0.02967 61 4XZ 0.01147 0.02585 -0.02627 0.02439 -0.00076 62 4YZ 0.01146 0.00129 -0.01511 -0.02651 0.02532 63 6 H 1S -0.29943 0.18711 0.04281 -0.08063 -0.08768 64 2S 0.93948 -0.59450 -0.14561 0.45991 0.00380 65 7 C 1S 0.01139 0.00821 0.02506 -0.00753 0.00997 66 2S -0.21552 -0.39447 -0.70425 0.17443 -0.18460 67 2PX -0.15061 -0.30683 -0.20015 0.03999 -0.10949 68 2PY 0.00982 0.19619 0.21219 0.01803 0.17254 69 2PZ -0.17933 0.19503 0.25208 -0.08232 0.02689 70 3S 0.19480 0.80530 1.64229 0.02219 0.49426 71 3PX 0.39656 0.58460 0.11407 -0.74170 0.05435 72 3PY -0.03930 -0.16873 -0.43285 -0.55876 -0.90883 73 3PZ 0.22566 -0.31983 -0.75633 -0.12923 0.16138 74 4XX 0.03285 0.00017 0.02843 0.10919 -0.03225 75 4YY -0.04088 -0.07175 -0.04729 0.00709 -0.02117 76 4ZZ -0.01777 0.00944 -0.04870 -0.09484 0.03777 77 4XY 0.00980 -0.00391 -0.01982 -0.01477 -0.00561 78 4XZ 0.02099 0.03068 0.06515 -0.03661 -0.00147 79 4YZ 0.03207 0.06579 0.00837 -0.02979 0.01079 80 8 H 1S 0.10633 0.38359 0.32173 -0.45470 0.25592 81 2S 0.05733 -0.74663 -1.05335 0.37201 -0.51820 82 9 H 1S 0.15869 0.21074 0.54829 0.14272 0.07348 83 2S -0.47321 -0.66890 -0.93357 -0.00504 -0.35361 84 10 C 1S 0.01139 0.00821 -0.02506 0.00752 -0.00996 85 2S -0.21547 -0.39446 0.70395 -0.17490 0.18495 86 2PX -0.15052 -0.30691 0.19995 -0.04008 0.10967 87 2PY -0.00985 -0.19608 0.21202 0.01797 0.17259 88 2PZ -0.17914 0.19509 -0.25215 0.08237 -0.02704 89 3S 0.19471 0.80526 -1.64147 -0.02089 -0.49532 90 3PX 0.39644 0.58487 -0.11378 0.74181 -0.05455 91 3PY 0.03935 0.16869 -0.43236 -0.55836 -0.90910 92 3PZ 0.22486 -0.32028 0.75649 0.12948 -0.16098 93 4XX 0.03286 0.00024 -0.02847 -0.10920 0.03226 94 4YY -0.04090 -0.07180 0.04725 -0.00717 0.02122 95 4ZZ -0.01777 0.00942 0.04873 0.09484 -0.03777 96 4XY -0.00979 0.00394 -0.01983 -0.01477 -0.00560 97 4XZ 0.02097 0.03067 -0.06511 0.03667 0.00142 98 4YZ -0.03205 -0.06574 0.00837 -0.02975 0.01076 99 11 H 1S 0.10624 0.38332 -0.32160 0.45481 -0.25604 100 2S 0.05705 -0.74639 1.05303 -0.37235 0.51850 101 12 H 1S 0.15860 0.21083 -0.54819 -0.14266 -0.07357 102 2S -0.47292 -0.66931 0.93322 0.00465 0.35410 103 13 H 1S -0.28601 0.09424 -0.12569 -0.16347 0.17200 104 2S 0.34980 -0.49392 0.03154 0.39382 0.24633 105 14 H 1S -0.28601 0.09409 0.12573 0.16354 -0.17213 106 2S 0.34954 -0.49390 -0.03128 -0.39393 -0.24638 107 15 C 1S -0.00176 -0.00922 0.00000 0.00000 0.00001 108 2S -0.63042 -0.22667 0.00002 0.00001 0.00016 109 2PX 0.31088 0.17992 -0.00005 0.00007 -0.00003 110 2PY -0.00003 0.00001 -0.05367 -0.07030 0.11004 111 2PZ -0.09710 0.10641 0.00003 -0.00003 -0.00006 112 3S 1.69406 0.75646 -0.00006 0.00018 -0.00041 113 3PX -0.24897 -0.10072 0.00005 0.00004 -0.00002 114 3PY 0.00001 -0.00008 0.19200 0.09752 -0.42796 115 3PZ 0.02680 -0.62198 -0.00003 -0.00004 0.00027 116 4XX -0.03714 -0.07262 0.00001 -0.00002 0.00002 117 4YY -0.04323 0.02755 0.00000 0.00003 0.00000 118 4ZZ 0.02589 0.02303 -0.00001 0.00001 0.00000 119 4XY -0.00001 0.00002 -0.02466 -0.05423 0.03406 120 4XZ 0.00281 -0.00558 -0.00001 0.00000 0.00001 121 4YZ 0.00000 0.00001 -0.00082 0.03206 0.04365 122 16 H 1S 0.18756 -0.03792 -0.00004 0.00002 0.00004 123 2S -0.64848 -0.37995 0.00004 -0.00003 0.00016 124 17 H 1S 0.30389 0.15598 -0.00006 0.00006 0.00000 125 2S -0.72388 0.04732 0.00009 -0.00007 -0.00007 126 18 O 1S 0.00305 0.00300 0.00211 -0.00135 0.00231 127 2S -0.08004 -0.08935 -0.10187 -0.19501 0.21938 128 2PX 0.11508 0.02838 -0.01998 0.04352 0.05844 129 2PY 0.15135 0.10390 0.08890 0.23637 -0.06532 130 2PZ 0.04851 -0.02423 -0.11121 0.14176 0.32051 131 3S 0.01609 0.16720 0.02030 0.54841 -0.29815 132 3PX -0.06910 0.06677 -0.10289 -0.01609 0.03511 133 3PY -0.27603 -0.22155 -0.18434 -0.29848 0.15369 134 3PZ -0.05886 0.03321 0.16017 -0.23823 -0.59695 135 4XX -0.03934 0.01363 -0.04774 -0.07278 0.10712 136 4YY -0.02901 -0.06257 -0.02846 -0.02162 0.07285 137 4ZZ -0.02122 -0.03376 -0.02375 -0.07955 0.03751 138 4XY 0.02842 -0.00123 -0.01336 0.00088 0.01075 139 4XZ -0.00961 -0.01254 0.00891 -0.01056 -0.01984 140 4YZ -0.01981 -0.01956 0.00567 0.00001 -0.00770 141 19 O 1S 0.00305 0.00299 -0.00211 0.00136 -0.00232 142 2S -0.08007 -0.08955 0.10187 0.19497 -0.21932 143 2PX 0.11509 0.02833 0.01997 -0.04350 -0.05852 144 2PY -0.15136 -0.10399 0.08893 0.23624 -0.06526 145 2PZ 0.04849 -0.02429 0.11121 -0.14186 -0.32055 146 3S 0.01616 0.16778 -0.02031 -0.54834 0.29808 147 3PX -0.06911 0.06682 0.10292 0.01615 -0.03508 148 3PY 0.27599 0.22160 -0.18432 -0.29821 0.15351 149 3PZ -0.05882 0.03333 -0.16022 0.23833 0.59706 150 4XX -0.03937 0.01355 0.04774 0.07281 -0.10713 151 4YY -0.02904 -0.06263 0.02847 0.02158 -0.07283 152 4ZZ -0.02120 -0.03381 0.02374 0.07952 -0.03748 153 4XY -0.02841 0.00124 -0.01337 0.00088 0.01077 154 4XZ -0.00960 -0.01253 -0.00890 0.01055 0.01984 155 4YZ 0.01981 0.01955 0.00567 0.00003 -0.00772 156 20 C 1S 0.00373 0.00231 0.00986 0.01329 -0.00073 157 2S 0.12454 0.24944 0.19018 -0.04694 -0.64280 158 2PX -0.09306 -0.15016 0.04028 0.05837 -0.02024 159 2PY 0.03907 0.07761 -0.07899 0.05723 0.05211 160 2PZ 0.04481 -0.06234 0.08614 0.00467 0.26758 161 3S -0.18143 -0.67274 -1.06340 0.19859 2.50812 162 3PX 0.15098 0.30307 0.07899 -0.63717 -0.40980 163 3PY -0.08828 -0.29808 0.66506 -0.29481 -0.62072 164 3PZ -0.02558 0.14316 -0.52785 0.19392 -0.72070 165 4XX 0.02842 0.00520 -0.00124 -0.01167 -0.00743 166 4YY -0.00141 0.00942 -0.00905 0.00977 0.00059 167 4ZZ 0.00308 0.00925 0.01372 0.01911 -0.02251 168 4XY -0.02314 0.01128 0.01150 0.00042 -0.00701 169 4XZ -0.02627 -0.01702 0.00279 0.01189 -0.01175 170 4YZ -0.01464 0.07993 -0.00316 -0.00798 -0.01047 171 21 H 1S 0.01097 -0.15510 0.05320 0.17768 0.18530 172 2S 0.05171 0.57675 -0.43563 0.10268 -0.86959 173 22 C 1S 0.00373 0.00231 -0.00986 -0.01328 0.00073 174 2S 0.12464 0.24980 -0.19021 0.04707 0.64276 175 2PX -0.09305 -0.15008 -0.04024 -0.05847 0.02042 176 2PY -0.03900 -0.07768 -0.07906 0.05721 0.05216 177 2PZ 0.04491 -0.06250 -0.08624 -0.00456 -0.26748 178 3S -0.18159 -0.67367 1.06319 -0.19885 -2.50777 179 3PX 0.15095 0.30265 -0.07908 0.63728 0.40935 180 3PY 0.08822 0.29829 0.66528 -0.29465 -0.62097 181 3PZ -0.02572 0.14388 0.52799 -0.19407 0.72054 182 4XX 0.02842 0.00521 0.00123 0.01166 0.00744 183 4YY -0.00141 0.00943 0.00904 -0.00978 -0.00057 184 4ZZ 0.00310 0.00928 -0.01370 -0.01906 0.02248 185 4XY 0.02313 -0.01127 0.01148 0.00045 -0.00695 186 4XZ -0.02628 -0.01703 -0.00279 -0.01190 0.01177 187 4YZ 0.01465 -0.07993 -0.00316 -0.00800 -0.01045 188 23 H 1S 0.01110 -0.15510 -0.05323 -0.17760 -0.18530 189 2S 0.05156 0.57744 0.43586 -0.10275 0.86928 106 107 108 109 110 V V V V V Eigenvalues -- 1.01133 1.05343 1.07616 1.12038 1.12969 1 1 C 1S -0.00566 -0.00338 0.01648 0.00761 0.00635 2 2S -0.48272 -0.25505 0.05837 0.61421 0.39210 3 2PX 0.11001 0.03867 0.11551 -0.14465 -0.00055 4 2PY 0.04357 0.00375 -0.04985 -0.02630 -0.04885 5 2PZ -0.08659 0.12295 0.12829 0.13258 0.02120 6 3S 1.94323 0.18321 -0.89624 -2.09849 -1.58785 7 3PX -0.27115 0.33441 0.10026 0.46055 -0.15635 8 3PY -0.15683 0.67630 -0.28404 -0.41927 -0.55299 9 3PZ 1.00226 -0.89466 -0.71271 -1.01365 -0.01976 10 4XX 0.01339 -0.09737 0.04939 0.03118 0.08625 11 4YY -0.08139 0.08018 -0.01167 0.03434 -0.00402 12 4ZZ 0.02779 -0.01443 -0.01841 -0.02005 -0.03881 13 4XY -0.02211 0.03290 -0.01678 -0.00425 0.06998 14 4XZ 0.02108 0.03605 0.00037 -0.03594 -0.01505 15 4YZ -0.00759 -0.04070 -0.00562 0.01070 0.01083 16 2 H 1S -0.12906 0.35143 -0.02037 -0.06619 -0.18961 17 2S -0.19417 -0.08083 0.07436 0.23511 0.12669 18 3 C 1S -0.01225 -0.01782 -0.00088 -0.01791 -0.01863 19 2S -0.25356 -0.46996 -0.26327 -0.56966 -0.57946 20 2PX 0.10731 0.18209 0.03423 -0.01039 -0.01570 21 2PY -0.17244 0.19595 -0.00221 0.03416 -0.08305 22 2PZ -0.16649 0.01379 0.00175 0.08430 0.13582 23 3S 0.94818 1.63481 1.27427 2.13026 1.08440 24 3PX -0.47111 -0.43274 0.22177 0.13409 0.18740 25 3PY 1.85668 -1.08511 -0.14422 -0.46745 0.22539 26 3PZ 1.14236 0.23178 -0.57194 -0.77080 -0.74570 27 4XX 0.01237 0.01702 -0.00577 0.01738 0.06982 28 4YY 0.01804 -0.01081 -0.00340 -0.08720 -0.09317 29 4ZZ -0.06836 -0.06250 0.00049 0.00409 -0.03707 30 4XY -0.00526 -0.08432 -0.00270 0.00967 0.08914 31 4XZ 0.02145 0.00017 0.01905 0.01582 -0.02447 32 4YZ 0.00002 0.00551 0.00296 0.06777 0.03650 33 4 C 1S 0.01226 -0.01782 0.00087 -0.01789 -0.01862 34 2S 0.25350 -0.46995 0.26337 -0.56941 -0.57936 35 2PX -0.10722 0.18204 -0.03415 -0.01039 -0.01562 36 2PY -0.17245 -0.19599 -0.00224 -0.03424 0.08295 37 2PZ 0.16646 0.01388 -0.00176 0.08433 0.13574 38 3S -0.94802 1.63483 -1.27502 2.12948 1.08531 39 3PX 0.47117 -0.43217 -0.22210 0.13262 0.18689 40 3PY 1.85654 1.08550 -0.14392 0.46804 -0.22579 41 3PZ -1.14249 0.23035 0.57257 -0.76847 -0.74499 42 4XX -0.01238 0.01706 0.00579 0.01728 0.06972 43 4YY -0.01804 -0.01084 0.00345 -0.08723 -0.09315 44 4ZZ 0.06836 -0.06251 -0.00055 0.00421 -0.03697 45 4XY -0.00526 0.08431 -0.00268 -0.00962 -0.08916 46 4XZ -0.02145 0.00012 -0.01907 0.01593 -0.02440 47 4YZ 0.00006 -0.00550 0.00300 -0.06785 -0.03653 48 5 C 1S 0.00566 -0.00337 -0.01649 0.00760 0.00635 49 2S 0.48260 -0.25514 -0.05900 0.61551 0.39272 50 2PX -0.10994 0.03872 -0.11542 -0.14497 -0.00063 51 2PY 0.04359 -0.00353 -0.04984 0.02577 0.04839 52 2PZ 0.08659 0.12291 -0.12835 0.13263 0.02123 53 3S -1.94299 0.18238 0.89794 -2.09882 -1.58813 54 3PX 0.27084 0.33436 -0.10032 0.46176 -0.15581 55 3PY -0.15729 -0.67682 -0.28462 0.41935 0.55473 56 3PZ -1.00224 -0.89480 0.71322 -1.01336 -0.02007 57 4XX -0.01343 -0.09735 -0.04946 0.03097 0.08620 58 4YY 0.08141 0.08021 0.01169 0.03450 -0.00401 59 4ZZ -0.02778 -0.01447 0.01841 -0.01989 -0.03873 60 4XY -0.02210 -0.03288 -0.01682 0.00434 -0.06992 61 4XZ -0.02106 0.03610 -0.00031 -0.03613 -0.01518 62 4YZ -0.00762 0.04068 -0.00558 -0.01064 -0.01082 63 6 H 1S 0.12914 0.35151 0.02060 -0.06611 -0.18994 64 2S 0.19412 -0.08062 -0.07453 0.23485 0.12606 65 7 C 1S -0.00787 0.00180 -0.00037 0.00444 -0.00759 66 2S -0.10853 0.30124 0.00428 0.02633 -0.13576 67 2PX -0.05111 0.13019 0.00565 0.11805 0.08243 68 2PY -0.00845 -0.01763 -0.04175 -0.05592 -0.02273 69 2PZ 0.03555 -0.17458 0.06257 0.13851 0.18888 70 3S 0.60054 -1.23030 0.09679 -0.30689 0.71322 71 3PX 0.08937 0.17910 0.07250 -0.32480 -0.46152 72 3PY 0.06868 0.11239 0.38056 0.27676 -0.07590 73 3PZ -0.25808 0.08642 -0.09199 -0.17418 -0.23272 74 4XX 0.01778 0.03251 -0.00947 0.00133 -0.04856 75 4YY -0.00184 0.04884 0.00453 -0.00922 -0.02350 76 4ZZ -0.03099 -0.04389 0.01449 0.01692 0.05310 77 4XY -0.00475 -0.02496 0.00660 0.01106 -0.03048 78 4XZ 0.00643 -0.06070 0.00500 0.01926 -0.02582 79 4YZ -0.01707 0.09322 -0.00046 -0.03589 -0.06468 80 8 H 1S -0.11756 -0.15187 0.03939 0.04297 -0.02163 81 2S -0.05248 0.45516 -0.05965 -0.12385 -0.38576 82 9 H 1S 0.00978 -0.14384 -0.03362 0.06434 0.01658 83 2S -0.17964 0.22764 0.11813 0.28362 0.22184 84 10 C 1S 0.00787 0.00179 0.00037 0.00452 -0.00754 85 2S 0.10842 0.30138 -0.00412 0.02732 -0.13516 86 2PX 0.05105 0.13015 -0.00564 0.11853 0.08260 87 2PY -0.00846 0.01766 -0.04180 0.05592 0.02279 88 2PZ -0.03570 -0.17464 -0.06270 0.13841 0.18892 89 3S -0.60037 -1.23066 -0.09720 -0.31050 0.71187 90 3PX -0.08917 0.17929 -0.07226 -0.32751 -0.46283 91 3PY 0.06885 -0.11249 0.38080 -0.27677 0.07500 92 3PZ 0.25839 0.08647 0.09181 -0.17412 -0.23259 93 4XX -0.01777 0.03250 0.00947 0.00159 -0.04847 94 4YY 0.00182 0.04878 -0.00449 -0.00917 -0.02341 95 4ZZ 0.03097 -0.04381 -0.01452 0.01676 0.05303 96 4XY -0.00477 0.02493 0.00666 -0.01107 0.03042 97 4XZ -0.00642 -0.06073 -0.00509 0.01926 -0.02581 98 4YZ -0.01708 -0.09328 -0.00055 0.03594 0.06476 99 11 H 1S 0.11752 -0.15205 -0.03954 0.04291 -0.02152 100 2S 0.05275 0.45550 0.05986 -0.12286 -0.38521 101 12 H 1S -0.00982 -0.14395 0.03349 0.06517 0.01704 102 2S 0.17944 0.22770 -0.11813 0.28487 0.22254 103 13 H 1S -0.04814 -0.31581 0.05797 0.01502 0.12027 104 2S -0.16519 -0.57649 -0.00087 -0.07546 0.11657 105 14 H 1S 0.04810 -0.31552 -0.05816 0.01402 0.12000 106 2S 0.16484 -0.57618 0.00070 -0.07616 0.11631 107 15 C 1S 0.00000 -0.00528 -0.00002 0.05235 -0.05098 108 2S -0.00004 -0.08692 -0.00030 0.81814 -0.78570 109 2PX 0.00010 0.22093 0.00004 0.16818 0.10886 110 2PY 0.16908 -0.00002 -0.12327 -0.00016 -0.00003 111 2PZ 0.00002 -0.07485 -0.00006 0.07337 0.00856 112 3S 0.00013 0.40686 0.00053 -1.40403 1.64975 113 3PX -0.00012 -0.15065 -0.00012 -0.15847 -0.25122 114 3PY -0.56922 0.00008 0.52679 0.00024 -0.00004 115 3PZ -0.00008 0.12863 0.00030 -0.57992 -0.19258 116 4XX -0.00003 -0.08742 -0.00002 0.02825 -0.20961 117 4YY 0.00000 0.02557 -0.00006 0.10918 -0.00381 118 4ZZ 0.00001 0.02370 0.00000 0.02918 0.03405 119 4XY 0.06236 -0.00004 0.05629 -0.00005 -0.00004 120 4XZ 0.00002 0.04278 0.00005 -0.07605 0.09096 121 4YZ 0.02636 -0.00007 0.19726 0.00008 -0.00005 122 16 H 1S 0.00006 0.14555 -0.00001 0.09509 -0.08847 123 2S -0.00014 -0.23270 -0.00016 0.08142 -0.55411 124 17 H 1S 0.00008 0.09881 -0.00004 0.20892 0.00244 125 2S -0.00007 -0.27746 -0.00033 0.53726 -0.37923 126 18 O 1S -0.01097 0.00403 -0.00323 0.00408 0.00960 127 2S 0.21404 0.13383 -0.26011 -0.02730 0.20281 128 2PX -0.08257 0.13821 0.24219 -0.17342 0.12446 129 2PY -0.31244 0.04462 0.12092 0.28210 -0.23596 130 2PZ 0.23528 0.04132 0.32221 -0.12917 -0.05300 131 3S -0.27845 -0.21641 0.26785 0.14289 -0.58527 132 3PX 0.35624 -0.13209 -0.57816 0.22594 -0.11823 133 3PY 0.54110 0.01231 -0.34039 -0.45950 0.36151 134 3PZ -0.39129 0.02119 -0.40840 0.32232 0.16069 135 4XX 0.10162 0.05193 -0.01145 0.00702 0.13808 136 4YY -0.00617 -0.00952 -0.06237 0.02030 -0.06402 137 4ZZ 0.09334 0.06534 -0.15918 -0.07796 0.11541 138 4XY -0.02737 -0.03286 0.01450 -0.04613 -0.01558 139 4XZ 0.03508 -0.03612 0.11676 -0.02195 -0.01777 140 4YZ 0.01414 -0.00336 -0.02750 -0.00974 0.00060 141 19 O 1S 0.01097 0.00403 0.00323 0.00410 0.00961 142 2S -0.21402 0.13384 0.26019 -0.02681 0.20290 143 2PX 0.08268 0.13828 -0.24191 -0.17368 0.12449 144 2PY -0.31251 -0.04454 0.12118 -0.28153 0.23618 145 2PZ -0.23525 0.04171 -0.32214 -0.12918 -0.05292 146 3S 0.27840 -0.21646 -0.26793 0.14107 -0.58600 147 3PX -0.35639 -0.13215 0.57780 0.22591 -0.11856 148 3PY 0.54112 -0.01246 -0.34087 0.45824 -0.36177 149 3PZ 0.39135 0.02062 0.40829 0.32244 0.16067 150 4XX -0.10161 0.05201 0.01147 0.00721 0.13818 151 4YY 0.00616 -0.00954 0.06236 0.02042 -0.06401 152 4ZZ -0.09334 0.06530 0.15925 -0.07777 0.11538 153 4XY -0.02734 0.03286 0.01450 0.04611 0.01553 154 4XZ -0.03510 -0.03603 -0.11678 -0.02194 -0.01769 155 4YZ 0.01415 0.00338 -0.02752 0.00967 -0.00061 156 20 C 1S 0.01206 0.01974 0.00241 -0.01327 0.01068 157 2S 0.49471 0.16880 0.42422 0.10544 0.37557 158 2PX 0.01275 -0.02776 0.16504 0.02646 0.09732 159 2PY 0.02535 -0.15426 -0.10223 0.06205 -0.04484 160 2PZ -0.01016 0.22997 0.07961 0.09272 0.07942 161 3S -0.69466 0.09705 -2.26549 -0.04240 -0.17801 162 3PX -0.42191 -0.08942 0.12820 -0.24080 -0.05745 163 3PY -0.10732 0.35139 1.61309 -0.25517 0.35272 164 3PZ 0.65458 -0.37872 -1.17958 0.03196 -0.13608 165 4XX 0.05504 0.03032 0.06586 -0.09506 0.00079 166 4YY 0.01491 0.03872 -0.01311 0.00410 0.05308 167 4ZZ 0.04773 -0.03890 -0.05624 0.06807 -0.02819 168 4XY -0.00484 -0.04592 -0.03776 -0.06906 -0.03432 169 4XZ -0.09752 0.00822 0.02845 -0.02211 -0.02331 170 4YZ -0.02183 -0.01032 0.03340 -0.02462 0.07036 171 21 H 1S 0.13592 0.12895 -0.39397 0.13683 -0.11543 172 2S 0.41760 -0.44711 -0.30556 -0.03887 0.04149 173 22 C 1S -0.01204 0.01974 -0.00239 -0.01326 0.01070 174 2S -0.49463 0.16912 -0.42412 0.10405 0.37512 175 2PX -0.01282 -0.02766 -0.16503 0.02589 0.09711 176 2PY 0.02543 0.15419 -0.10212 -0.06269 0.04466 177 2PZ 0.01026 0.23002 -0.07952 0.09289 0.07951 178 3S 0.69479 0.09662 2.26553 -0.03640 -0.17724 179 3PX 0.42201 -0.08968 -0.12827 -0.23930 -0.05645 180 3PY -0.10753 -0.35138 1.61272 0.25961 -0.35239 181 3PZ -0.65465 -0.37898 1.17929 0.03019 -0.13760 182 4XX -0.05505 0.03040 -0.06577 -0.09500 0.00088 183 4YY -0.01491 0.03873 0.01315 0.00412 0.05307 184 4ZZ -0.04769 -0.03894 0.05615 0.06797 -0.02831 185 4XY -0.00480 0.04594 -0.03781 0.06902 0.03435 186 4XZ 0.09751 0.00819 -0.02847 -0.02207 -0.02325 187 4YZ -0.02183 0.01030 0.03333 0.02452 -0.07042 188 23 H 1S -0.13582 0.12875 0.39391 0.13635 -0.11594 189 2S -0.41785 -0.44682 0.30544 -0.03870 0.04119 111 112 113 114 115 V V V V V Eigenvalues -- 1.14031 1.14813 1.19960 1.20299 1.25153 1 1 C 1S 0.00040 -0.03050 0.00066 0.01807 -0.02269 2 2S -0.48289 -0.55198 0.17720 0.14861 -0.44890 3 2PX 0.09388 -0.03392 -0.12340 -0.06414 0.09827 4 2PY -0.23592 -0.11162 -0.12759 -0.37850 0.02487 5 2PZ -0.07306 0.00449 -0.05098 -0.04354 0.00612 6 3S 0.30970 2.12410 -0.57507 -1.71135 0.84880 7 3PX -0.57971 0.31589 0.05409 0.53627 -0.73390 8 3PY 0.44789 0.55922 0.56216 1.79130 -0.18665 9 3PZ 0.25114 -0.07735 0.14737 0.07670 0.55781 10 4XX 0.05138 -0.02251 -0.10473 -0.06337 -0.02819 11 4YY -0.04496 -0.03287 0.08606 0.13643 -0.00658 12 4ZZ -0.04505 -0.00944 0.01638 -0.02788 -0.03851 13 4XY 0.04813 -0.02058 0.06520 0.00110 -0.01037 14 4XZ 0.07618 0.04139 0.01786 0.07267 -0.04166 15 4YZ 0.02984 0.00387 -0.00167 -0.06610 0.02958 16 2 H 1S 0.02347 -0.10246 0.11209 0.54318 -0.11359 17 2S 0.16230 0.03478 0.27431 0.85402 -0.30958 18 3 C 1S 0.00073 0.01034 -0.00790 -0.01088 0.00996 19 2S 0.11923 0.38182 -0.00298 -0.34142 0.07734 20 2PX -0.04008 -0.06526 -0.01333 -0.12718 0.09267 21 2PY -0.04159 -0.05407 0.03289 -0.07530 0.02308 22 2PZ 0.00595 0.00944 -0.02584 0.15357 -0.07798 23 3S -0.76899 -1.15729 0.17689 -0.03959 -0.64645 24 3PX 0.52556 -0.06260 -0.14102 0.26698 -0.17558 25 3PY 0.21034 0.16379 -0.29741 -0.73846 0.15672 26 3PZ -0.72338 0.39463 0.21292 -0.98507 0.52296 27 4XX 0.04352 -0.01552 -0.00069 0.03702 -0.03397 28 4YY 0.00508 0.04663 0.01640 -0.01093 0.04269 29 4ZZ -0.02909 0.01730 -0.03755 -0.06258 0.01594 30 4XY 0.02939 -0.05021 -0.01015 -0.01464 0.14151 31 4XZ -0.05654 -0.00745 -0.07824 -0.00959 -0.02793 32 4YZ -0.04874 -0.05247 0.00972 -0.03753 0.00605 33 4 C 1S -0.00070 0.01032 -0.00803 0.01079 0.00993 34 2S -0.11852 0.38092 -0.00695 0.34123 0.07678 35 2PX 0.04044 -0.06496 -0.01464 0.12725 0.09264 36 2PY -0.04196 0.05388 -0.03211 -0.07587 -0.02306 37 2PZ -0.00648 0.00928 -0.02423 -0.15392 -0.07790 38 3S 0.76758 -1.15234 0.17812 0.04199 -0.64579 39 3PX -0.52601 -0.06520 -0.13804 -0.26898 -0.17594 40 3PY 0.21099 -0.16318 0.30459 -0.73433 -0.15620 41 3PZ 0.72482 0.39854 0.20211 0.98808 0.52298 42 4XX -0.04360 -0.01569 -0.00030 -0.03705 -0.03396 43 4YY -0.00492 0.04661 0.01627 0.01112 0.04272 44 4ZZ 0.02904 0.01735 -0.03823 0.06221 0.01583 45 4XY 0.02939 0.05034 0.01027 -0.01461 -0.14148 46 4XZ 0.05653 -0.00720 -0.07835 0.00881 -0.02790 47 4YZ -0.04876 0.05222 -0.00933 -0.03763 -0.00604 48 5 C 1S -0.00031 -0.03050 0.00084 -0.01807 -0.02268 49 2S 0.48310 -0.55000 0.17875 -0.14710 -0.44886 50 2PX -0.09345 -0.03421 -0.12405 0.06290 0.09820 51 2PY -0.23650 0.11052 0.13154 -0.37718 -0.02458 52 2PZ 0.07278 0.00482 -0.05153 0.04316 0.00610 53 3S -0.31096 2.12313 -0.59326 1.70545 0.84799 54 3PX 0.57786 0.31775 0.05950 -0.53598 -0.73328 55 3PY 0.44813 -0.55692 -0.58058 1.78501 0.18511 56 3PZ -0.24915 -0.07853 0.14830 -0.07563 0.55811 57 4XX -0.05150 -0.02265 -0.10535 0.06225 -0.02830 58 4YY 0.04500 -0.03274 0.08746 -0.13552 -0.00648 59 4ZZ 0.04522 -0.00927 0.01606 0.02801 -0.03847 60 4XY 0.04811 0.02073 -0.06524 0.00038 0.01035 61 4XZ -0.07620 0.04105 0.01866 -0.07253 -0.04157 62 4YZ 0.02989 -0.00377 0.00234 -0.06606 -0.02949 63 6 H 1S -0.02263 -0.10270 0.11770 -0.54183 -0.11311 64 2S -0.16313 0.03390 0.28320 -0.85121 -0.30881 65 7 C 1S -0.03035 0.02176 -0.02580 0.01268 -0.04971 66 2S -0.35332 0.37094 -0.41406 0.14688 -1.01102 67 2PX -0.15372 0.12436 0.10006 0.16907 0.18906 68 2PY -0.00281 -0.04701 -0.01515 -0.05195 -0.10144 69 2PZ -0.02895 -0.01082 -0.02774 -0.02005 -0.03552 70 3S 1.22358 -1.52440 0.96319 -1.45872 2.07961 71 3PX 0.84636 0.03312 -0.07443 -0.71371 -0.42234 72 3PY -0.28699 0.37013 -0.31515 -1.11188 -0.20674 73 3PZ 0.19304 -0.30392 -0.09300 -0.40874 0.15245 74 4XX -0.08620 0.00639 0.00538 0.07625 -0.05033 75 4YY -0.01138 0.03127 -0.03830 -0.01753 -0.08257 76 4ZZ 0.04022 0.02236 -0.03338 -0.04602 -0.02753 77 4XY -0.01936 -0.07486 -0.03723 -0.05611 0.01040 78 4XZ 0.00155 0.01788 -0.08423 0.00357 0.03987 79 4YZ 0.01209 0.01885 0.10109 0.04689 -0.05644 80 8 H 1S -0.00749 0.05963 -0.11756 -0.16995 -0.16689 81 2S -0.29406 0.16038 -0.32564 -0.09201 -0.35617 82 9 H 1S -0.29812 0.06840 -0.17916 0.11352 -0.17687 83 2S -0.48506 0.29108 -0.07036 0.24663 -0.14696 84 10 C 1S 0.03027 0.02188 -0.02566 -0.01299 -0.04970 85 2S 0.35196 0.37227 -0.41247 -0.15215 -1.01091 86 2PX 0.15275 0.12489 0.10178 -0.16800 0.18926 87 2PY -0.00316 0.04696 0.01567 -0.05177 0.10150 88 2PZ 0.02820 -0.01079 -0.02794 0.01961 -0.03561 89 3S -1.21818 -1.52881 0.94799 1.47050 2.07818 90 3PX -0.84472 0.03027 -0.08187 0.71319 -0.42315 91 3PY -0.28524 -0.37163 0.32681 -1.10802 0.20770 92 3PZ -0.19055 -0.30392 -0.09743 0.40859 0.15200 93 4XX 0.08625 0.00667 0.00612 -0.07627 -0.05022 94 4YY 0.01131 0.03131 -0.03856 0.01707 -0.08255 95 4ZZ -0.04044 0.02227 -0.03372 0.04565 -0.02766 96 4XY -0.01966 0.07476 0.03777 -0.05570 -0.01031 97 4XZ -0.00164 0.01783 -0.08422 -0.00436 0.03988 98 4YZ 0.01194 -0.01881 -0.10158 0.04592 0.05643 99 11 H 1S 0.00724 0.05987 -0.11926 0.16863 -0.16708 100 2S 0.29456 0.16165 -0.32675 0.08849 -0.35620 101 12 H 1S 0.29769 0.06943 -0.17792 -0.11561 -0.17674 102 2S 0.48266 0.29284 -0.06784 -0.24787 -0.14664 103 13 H 1S 0.36995 -0.06963 -0.13147 0.06507 -0.01865 104 2S 0.32715 0.13787 -0.18736 0.21509 -0.26594 105 14 H 1S -0.36996 -0.07138 -0.13067 -0.06665 -0.01881 106 2S -0.32794 0.13593 -0.18515 -0.21770 -0.26614 107 15 C 1S -0.00004 0.00533 -0.03742 -0.00017 0.03727 108 2S -0.00070 0.08004 -0.59451 -0.00266 0.59549 109 2PX -0.00038 0.04559 -0.08265 -0.00041 -0.02461 110 2PY -0.08545 -0.00011 -0.00031 0.05383 0.00003 111 2PZ 0.00001 -0.04807 0.14555 0.00073 -0.07812 112 3S 0.00119 -0.28223 1.68973 0.00798 -1.71749 113 3PX 0.00065 -0.17367 -0.16469 -0.00075 -0.00872 114 3PY 0.01208 0.00002 0.00142 -0.28559 0.00030 115 3PZ 0.00159 -0.44338 -0.52699 -0.00246 0.40273 116 4XX 0.00032 -0.12868 0.07276 0.00046 0.05276 117 4YY -0.00018 0.02218 -0.06309 -0.00033 -0.03784 118 4ZZ -0.00023 0.09972 -0.04317 -0.00024 0.04172 119 4XY -0.06629 -0.00009 0.00006 -0.01339 0.00003 120 4XZ 0.00012 -0.03810 -0.13916 -0.00074 -0.00372 121 4YZ -0.02380 -0.00005 0.00001 -0.00210 -0.00003 122 16 H 1S 0.00007 -0.07480 -0.30370 -0.00144 0.18731 123 2S 0.00020 0.00397 -0.38848 -0.00178 0.39033 124 17 H 1S -0.00063 0.20198 -0.14656 -0.00076 0.08952 125 2S -0.00036 -0.00292 -0.04575 -0.00015 0.07180 126 18 O 1S -0.00897 0.01451 -0.01741 -0.00164 -0.00469 127 2S -0.11397 0.20093 -0.30296 -0.06161 0.07038 128 2PX 0.03327 -0.04137 -0.33836 -0.15655 0.16418 129 2PY 0.19423 -0.02501 -0.04956 -0.05769 0.05315 130 2PZ -0.02435 -0.47692 -0.02114 0.03013 -0.05151 131 3S 0.70801 -0.59112 0.72195 -0.02533 0.08721 132 3PX 0.18246 -0.04946 0.87986 0.27824 -0.39559 133 3PY -0.34178 -0.01320 0.07823 0.17348 -0.05104 134 3PZ -0.03824 0.90238 -0.09542 -0.13763 0.15841 135 4XX -0.07151 0.10887 -0.13987 -0.02862 -0.05572 136 4YY -0.02413 0.02549 -0.03879 -0.02729 0.05014 137 4ZZ -0.02289 0.04195 -0.07903 0.01829 0.02735 138 4XY -0.01207 -0.05392 0.00812 -0.02297 0.00480 139 4XZ -0.04916 -0.00484 0.04078 0.03555 -0.03437 140 4YZ -0.01617 -0.09893 -0.05335 0.03858 -0.03915 141 19 O 1S 0.00889 0.01454 -0.01742 0.00145 -0.00469 142 2S 0.11299 0.20132 -0.30355 0.05846 0.07037 143 2PX -0.03283 -0.04141 -0.33983 0.15317 0.16397 144 2PY 0.19462 0.02564 0.05013 -0.05743 -0.05320 145 2PZ 0.02655 -0.47667 -0.02084 -0.03013 -0.05138 146 3S -0.70537 -0.59326 0.72192 0.03324 0.08730 147 3PX -0.18270 -0.05011 0.88247 -0.26927 -0.39494 148 3PY -0.34270 0.01208 -0.08004 0.17309 0.05111 149 3PZ 0.03387 0.90222 -0.09683 0.13622 0.15798 150 4XX 0.07089 0.10913 -0.14016 0.02704 -0.05573 151 4YY 0.02402 0.02558 -0.03905 0.02697 0.05014 152 4ZZ 0.02282 0.04200 -0.07884 -0.01913 0.02735 153 4XY -0.01242 0.05384 -0.00791 -0.02306 -0.00475 154 4XZ 0.04927 -0.00471 0.04111 -0.03518 -0.03433 155 4YZ -0.01658 0.09887 0.05298 0.03914 0.03913 156 20 C 1S -0.00521 0.01877 0.00865 0.00227 0.01884 157 2S 0.36846 0.18912 0.42619 0.15518 0.48271 158 2PX 0.17534 0.01052 0.16559 0.06118 0.21596 159 2PY -0.20099 -0.00368 -0.02019 0.12777 0.09723 160 2PZ -0.08644 0.00367 -0.07562 0.13092 -0.01924 161 3S -1.25845 0.01469 -1.11894 0.59983 -0.80892 162 3PX -0.78783 -0.43599 0.21763 -0.25325 -0.69436 163 3PY 0.93655 0.09852 0.00435 -0.78122 -0.39650 164 3PZ 1.11311 0.10477 -0.26287 -0.28719 0.27137 165 4XX -0.04989 0.04585 0.02243 0.01374 0.10469 166 4YY 0.00066 0.00143 0.08772 0.00931 0.00858 167 4ZZ 0.06024 0.03087 -0.11435 0.01029 -0.03674 168 4XY 0.00068 0.06573 0.11780 0.02294 -0.03198 169 4XZ -0.03223 -0.00419 -0.05367 -0.05196 0.01889 170 4YZ -0.05470 0.11569 -0.00899 0.02835 -0.08208 171 21 H 1S 0.34194 0.03421 -0.17988 -0.03950 0.08915 172 2S 0.10139 0.12963 0.29826 0.13774 0.52829 173 22 C 1S 0.00515 0.01877 0.00865 -0.00217 0.01884 174 2S -0.36984 0.18735 0.42739 -0.15048 0.48286 175 2PX -0.17554 0.00989 0.16624 -0.05936 0.21606 176 2PY -0.20088 0.00297 0.01891 0.12786 -0.09732 177 2PZ 0.08604 0.00386 -0.07430 -0.13162 -0.01917 178 3S 1.25876 0.02057 -1.11132 -0.61222 -0.80818 179 3PX 0.79020 -0.43357 0.21488 0.25520 -0.69519 180 3PY 0.93651 -0.09481 0.00423 -0.78055 0.39710 181 3PZ -1.11330 0.10119 -0.26556 0.28449 0.27168 182 4XX 0.04995 0.04602 0.02251 -0.01345 0.10470 183 4YY -0.00074 0.00142 0.08782 -0.00841 0.00859 184 4ZZ -0.06049 0.03065 -0.11423 -0.01151 -0.03672 185 4XY 0.00078 -0.06571 -0.11803 0.02176 0.03196 186 4XZ 0.03237 -0.00402 -0.05415 0.05141 0.01885 187 4YZ -0.05418 -0.11589 0.00868 0.02857 0.08207 188 23 H 1S -0.34231 0.03305 -0.18027 0.03781 0.08923 189 2S -0.10186 0.12933 0.29960 -0.13440 0.52861 116 117 118 119 120 V V V V V Eigenvalues -- 1.28996 1.31429 1.32934 1.39990 1.41502 1 1 C 1S -0.00268 0.00524 0.01338 0.00484 0.00691 2 2S -0.03627 -0.26596 0.15257 0.06342 -0.12569 3 2PX -0.00647 0.11127 -0.03434 -0.01704 0.01378 4 2PY 0.04654 -0.05503 0.02069 -0.03401 -0.07718 5 2PZ -0.03060 -0.07825 -0.00750 0.02799 0.19214 6 3S -0.03500 0.98357 -0.49715 -0.11766 2.03331 7 3PX -0.15678 -0.18339 -0.03391 0.40162 0.52372 8 3PY -0.85831 0.42829 0.16330 0.50054 1.92337 9 3PZ 0.01958 0.94121 0.21973 -0.51195 -0.42141 10 4XX -0.02100 -0.00185 -0.06971 0.17005 0.04015 11 4YY -0.03069 0.01252 0.03483 0.01984 0.10290 12 4ZZ 0.03152 0.01544 0.02079 -0.18113 -0.09088 13 4XY -0.07048 -0.04553 -0.09539 -0.10105 -0.21609 14 4XZ -0.01313 0.04324 -0.06412 -0.11980 -0.06584 15 4YZ 0.02544 -0.02117 0.02054 0.05687 0.04082 16 2 H 1S -0.23817 0.03819 0.16170 0.15207 0.25665 17 2S -0.29046 -0.01361 0.04432 0.21458 0.48523 18 3 C 1S 0.03113 0.02925 0.00907 -0.00360 0.04953 19 2S 0.67259 0.56190 0.32290 0.03690 0.90315 20 2PX -0.18849 -0.05178 -0.03624 0.05426 0.12238 21 2PY 0.03643 -0.05315 0.07033 0.06916 -0.02584 22 2PZ 0.04537 -0.00416 -0.09301 0.00743 -0.07057 23 3S -1.59614 -2.60127 -0.33419 0.51379 -5.14083 24 3PX 1.06397 0.21185 -0.00215 -0.16807 -1.04433 25 3PY 0.11282 0.12649 -0.20064 -0.53357 -2.77105 26 3PZ -1.10909 0.28630 0.31135 0.08938 2.23245 27 4XX -0.05957 0.00898 -0.14619 -0.06631 -0.11375 28 4YY 0.01016 0.01263 0.05376 -0.02261 -0.01072 29 4ZZ 0.11224 0.03864 0.07479 0.10881 0.15341 30 4XY -0.00794 -0.00973 -0.00622 0.10969 -0.02326 31 4XZ -0.04924 -0.01285 0.05168 0.19388 0.16042 32 4YZ -0.04922 -0.04456 0.02239 0.00905 -0.01999 33 4 C 1S -0.03115 -0.02928 0.00909 -0.00346 -0.04953 34 2S -0.67307 -0.56233 0.32344 0.03950 -0.90277 35 2PX 0.18855 0.05177 -0.03619 0.05453 -0.12232 36 2PY 0.03640 -0.05312 -0.07036 -0.06908 -0.02608 37 2PZ -0.04531 0.00428 -0.09303 0.00726 0.07034 38 3S 1.59741 2.60230 -0.33678 0.49879 5.14222 39 3PX -1.06393 -0.21186 -0.00263 -0.17082 1.04336 40 3PY 0.11343 0.12660 0.20197 0.54149 -2.77017 41 3PZ 1.10854 -0.28682 0.31258 0.09547 -2.23137 42 4XX 0.05960 -0.00888 -0.14622 -0.06660 0.11367 43 4YY -0.01025 -0.01272 0.05375 -0.02261 0.01068 44 4ZZ -0.11222 -0.03867 0.07485 0.10919 -0.15329 45 4XY -0.00795 -0.00974 0.00628 -0.10957 -0.02358 46 4XZ 0.04928 0.01284 0.05171 0.19430 -0.16014 47 4YZ -0.04928 -0.04457 -0.02240 -0.00898 -0.02024 48 5 C 1S 0.00271 -0.00523 0.01337 0.00488 -0.00686 49 2S 0.03664 0.26619 0.15236 0.06320 0.12624 50 2PX 0.00649 -0.11131 -0.03436 -0.01705 -0.01394 51 2PY 0.04653 -0.05491 -0.02070 0.03434 -0.07730 52 2PZ 0.03061 0.07829 -0.00732 0.02849 -0.19217 53 3S 0.03333 -0.98439 -0.49564 -0.11275 -2.03442 54 3PX 0.15681 0.18363 -0.03389 0.40280 -0.52212 55 3PY -0.85808 0.42782 -0.16380 -0.50658 1.92246 56 3PZ -0.01951 -0.94175 0.21943 -0.51258 0.41969 57 4XX 0.02100 0.00190 -0.06973 0.17010 -0.03971 58 4YY 0.03077 -0.01250 0.03479 0.02012 -0.10292 59 4ZZ -0.03155 -0.01547 0.02082 -0.18131 0.09050 60 4XY -0.07045 -0.04561 0.09545 0.10153 -0.21600 61 4XZ 0.01310 -0.04322 -0.06415 -0.12001 0.06568 62 4YZ 0.02546 -0.02115 -0.02059 -0.05703 0.04064 63 6 H 1S 0.23829 -0.03818 0.16171 0.15294 -0.25600 64 2S 0.29050 0.01393 0.04433 0.21619 -0.48475 65 7 C 1S 0.00226 0.01045 -0.02366 0.01802 0.01166 66 2S 0.15605 0.22445 -0.47479 0.19953 0.13390 67 2PX 0.01317 0.05939 0.04664 -0.11343 -0.05506 68 2PY -0.01823 0.01183 -0.04041 0.04608 0.00476 69 2PZ 0.13748 0.03598 -0.06029 -0.09391 -0.16684 70 3S 0.07746 -0.78876 0.98326 -0.79865 -1.66574 71 3PX -0.33887 -0.60537 -0.12116 0.40158 1.03543 72 3PY 0.33776 -0.56020 -0.15496 0.11293 -0.09444 73 3PZ -0.32103 -0.25728 0.20542 0.07624 0.34477 74 4XX 0.05247 0.05324 0.02883 -0.14495 -0.09001 75 4YY 0.01896 0.00323 -0.02689 0.03306 0.00992 76 4ZZ -0.04473 -0.04361 -0.05751 0.12905 0.07472 77 4XY 0.03379 -0.02309 0.08174 -0.06328 -0.02825 78 4XZ 0.02046 0.01883 0.06605 0.05446 0.08543 79 4YZ -0.01574 -0.00531 -0.02217 -0.16978 -0.04801 80 8 H 1S -0.02915 -0.07100 -0.08840 0.10178 0.19948 81 2S -0.03016 0.04828 -0.03607 0.18922 0.32933 82 9 H 1S 0.08387 0.14736 -0.10317 0.09550 -0.10431 83 2S 0.22120 0.20836 -0.16649 -0.15145 -0.24723 84 10 C 1S -0.00226 -0.01043 -0.02369 0.01802 -0.01162 85 2S -0.15601 -0.22398 -0.47514 0.19954 -0.13330 86 2PX -0.01323 -0.05947 0.04661 -0.11357 0.05472 87 2PY -0.01830 0.01176 0.04038 -0.04616 0.00468 88 2PZ -0.13743 -0.03591 -0.06039 -0.09437 0.16662 89 3S -0.07718 0.78785 0.98402 -0.80217 1.66376 90 3PX 0.33878 0.60558 -0.12035 0.40424 -1.03443 91 3PY 0.33803 -0.56013 0.15453 -0.11222 -0.09491 92 3PZ 0.32086 0.25724 0.20557 0.07729 -0.34430 93 4XX -0.05245 -0.05328 0.02879 -0.14518 0.08954 94 4YY -0.01897 -0.00321 -0.02687 0.03320 -0.00984 95 4ZZ 0.04472 0.04369 -0.05754 0.12909 -0.07430 96 4XY 0.03371 -0.02304 -0.08172 0.06342 -0.02815 97 4XZ -0.02046 -0.01886 0.06610 0.05469 -0.08534 98 4YZ -0.01573 -0.00526 0.02219 0.16991 -0.04755 99 11 H 1S 0.02910 0.07110 -0.08839 0.10222 -0.19916 100 2S 0.03013 -0.04830 -0.03605 0.18995 -0.32881 101 12 H 1S -0.08386 -0.14728 -0.10341 0.09512 0.10456 102 2S -0.22118 -0.20821 -0.16674 -0.15227 0.24681 103 13 H 1S 0.44699 0.19655 -0.05009 -0.14832 -0.38558 104 2S 0.73855 0.30946 -0.06911 -0.15391 -0.72801 105 14 H 1S -0.44700 -0.19659 -0.05031 -0.14939 0.38531 106 2S -0.73857 -0.30942 -0.06949 -0.15587 0.72745 107 15 C 1S 0.00000 -0.00001 -0.02263 -0.01888 0.00000 108 2S -0.00001 -0.00007 -0.45099 -0.20950 0.00001 109 2PX -0.00003 -0.00005 0.11657 0.01175 0.00005 110 2PY -0.06334 0.20275 0.00007 -0.00001 -0.01394 111 2PZ -0.00002 -0.00003 0.00363 0.00148 0.00003 112 3S -0.00018 -0.00016 1.47789 0.84505 0.00016 113 3PX -0.00005 0.00018 -0.16304 0.00632 -0.00031 114 3PY -0.55516 1.21955 0.00048 0.00021 -0.18474 115 3PZ 0.00010 0.00041 -0.36998 -0.17759 -0.00051 116 4XX -0.00004 0.00008 -0.23573 0.00792 -0.00006 117 4YY -0.00001 -0.00004 0.17138 -0.04020 -0.00005 118 4ZZ 0.00002 -0.00004 0.03108 0.03378 0.00013 119 4XY -0.03138 0.13712 0.00007 0.00000 -0.02979 120 4XZ 0.00009 0.00001 0.13743 -0.10837 -0.00013 121 4YZ 0.13807 -0.15964 -0.00002 -0.00009 0.02521 122 16 H 1S 0.00003 0.00002 -0.15797 -0.12190 -0.00014 123 2S 0.00001 0.00017 -0.42784 -0.09773 -0.00015 124 17 H 1S 0.00000 -0.00006 -0.00080 -0.07502 0.00003 125 2S 0.00000 -0.00008 -0.13071 -0.10655 0.00006 126 18 O 1S 0.01587 -0.00315 0.02311 0.00412 0.00571 127 2S 0.08202 -0.05087 0.16092 0.02994 0.03200 128 2PX -0.29808 0.40047 -0.13379 -0.09166 -0.05723 129 2PY 0.01132 -0.20426 -0.03478 -0.00214 0.00028 130 2PZ -0.07422 -0.22269 -0.06900 -0.01147 0.00959 131 3S -0.80740 -0.25272 -0.83261 -0.12452 -0.28203 132 3PX 0.54206 -1.41928 0.30819 0.27692 0.10548 133 3PY -0.26480 0.56955 -0.09535 -0.04473 -0.07861 134 3PZ 0.05134 0.70329 0.10815 0.09018 -0.02487 135 4XX 0.09914 -0.02069 0.20356 -0.15968 -0.04844 136 4YY 0.03552 -0.10545 -0.14818 0.01979 0.02451 137 4ZZ -0.03104 0.08094 0.14081 0.16709 0.06240 138 4XY -0.07213 0.05397 -0.10626 -0.07778 -0.06262 139 4XZ 0.09988 0.01079 0.03853 -0.05986 0.01867 140 4YZ -0.03431 0.00584 0.09223 -0.11402 -0.03463 141 19 O 1S -0.01588 0.00313 0.02312 0.00414 -0.00568 142 2S -0.08215 0.05056 0.16106 0.03005 -0.03187 143 2PX 0.29821 -0.40045 -0.13414 -0.09180 0.05701 144 2PY 0.01145 -0.20432 0.03465 0.00219 0.00034 145 2PZ 0.07442 0.22298 -0.06891 -0.01151 -0.00981 146 3S 0.80780 0.25388 -0.83293 -0.12532 0.28137 147 3PX -0.54233 1.41924 0.30921 0.27710 -0.10521 148 3PY -0.26521 0.56945 0.09583 0.04474 -0.07867 149 3PZ -0.05170 -0.70395 0.10782 0.09029 0.02579 150 4XX -0.09916 0.02056 0.20358 -0.15976 0.04794 151 4YY -0.03567 0.10545 -0.14805 0.01981 -0.02455 152 4ZZ 0.03110 -0.08105 0.14079 0.16728 -0.06170 153 4XY -0.07214 0.05391 0.10631 0.07798 -0.06233 154 4XZ -0.09984 -0.01079 0.03850 -0.05973 -0.01885 155 4YZ -0.03443 0.00582 -0.09225 0.11414 -0.03427 156 20 C 1S 0.02562 -0.00953 -0.00971 -0.00084 0.01110 157 2S 0.35221 0.21826 -0.22782 -0.05575 0.43013 158 2PX -0.03972 0.04212 -0.06779 -0.08556 0.15559 159 2PY 0.01675 -0.00710 -0.03190 -0.04349 0.06698 160 2PZ 0.11189 0.13205 -0.11007 0.07878 0.05164 161 3S -1.89648 -0.80965 0.30345 0.12234 -1.17058 162 3PX 0.59097 0.81666 -0.07472 0.22871 -0.18340 163 3PY 1.30804 -0.56177 0.00394 0.15228 0.37606 164 3PZ -0.67769 -1.35807 0.26585 -0.21946 -0.27958 165 4XX 0.12560 -0.07878 -0.15452 0.20382 -0.06876 166 4YY -0.01034 0.00529 0.00760 0.02282 -0.01304 167 4ZZ -0.09123 0.00599 0.08742 -0.24582 0.07994 168 4XY -0.02502 0.01112 -0.24778 -0.05577 -0.02269 169 4XZ -0.04610 0.02110 0.11903 0.01127 -0.06139 170 4YZ -0.00481 0.00071 -0.02418 -0.07455 -0.00740 171 21 H 1S -0.19103 -0.11350 0.10661 -0.01366 -0.02715 172 2S -0.28854 -0.20244 0.01913 -0.17488 -0.02193 173 22 C 1S -0.02563 0.00952 -0.00970 -0.00081 -0.01113 174 2S -0.35248 -0.21824 -0.22766 -0.05468 -0.43090 175 2PX 0.03968 -0.04214 -0.06772 -0.08515 -0.15605 176 2PY 0.01681 -0.00710 0.03190 0.04327 0.06701 177 2PZ -0.11185 -0.13194 -0.11008 0.07893 -0.05170 178 3S 1.89696 0.80936 0.30285 0.11984 1.17215 179 3PX -0.59075 -0.81630 -0.07508 0.22831 0.18384 180 3PY 1.30782 -0.56172 -0.00487 -0.15261 0.37569 181 3PZ 0.67751 1.35759 0.26632 -0.22025 0.27979 182 4XX -0.12569 0.07880 -0.15451 0.20364 0.06944 183 4YY 0.01034 -0.00529 0.00759 0.02279 0.01297 184 4ZZ 0.09126 -0.00604 0.08746 -0.24560 -0.08058 185 4XY -0.02482 0.01099 0.24780 0.05582 -0.02205 186 4XZ 0.04610 -0.02115 0.11894 0.01117 0.06164 187 4YZ -0.00471 0.00067 0.02421 0.07457 -0.00696 188 23 H 1S 0.19103 0.11342 0.10667 -0.01372 0.02708 189 2S 0.28825 0.20226 0.01907 -0.17488 0.02167 121 122 123 124 125 V V V V V Eigenvalues -- 1.44138 1.46297 1.48672 1.53313 1.56394 1 1 C 1S -0.01080 -0.04230 0.00031 -0.01459 0.02194 2 2S -0.09089 -0.48612 -0.14054 -0.06196 0.41659 3 2PX 0.03345 0.06899 0.13449 0.03963 -0.07304 4 2PY -0.08533 0.04512 0.02377 0.03545 0.06146 5 2PZ 0.06353 0.06743 0.02462 0.01697 -0.04958 6 3S 0.16568 1.73950 -0.22162 0.14386 -1.51211 7 3PX 0.13935 0.09160 -0.04190 -0.67336 -0.29060 8 3PY 0.35217 -0.33619 -0.46108 -0.54016 -0.83555 9 3PZ -0.42348 -0.09751 -0.35598 0.51683 0.25030 10 4XX 0.04856 -0.13949 0.10992 -0.02547 -0.00804 11 4YY 0.08155 0.01966 -0.02664 -0.00023 -0.01451 12 4ZZ -0.14018 0.07055 -0.06690 0.01341 -0.00656 13 4XY -0.13868 -0.18350 -0.12809 -0.03937 0.08362 14 4XZ -0.10013 -0.10620 -0.06114 0.05438 -0.08736 15 4YZ 0.01121 -0.16329 -0.02027 0.03380 0.07284 16 2 H 1S -0.02398 -0.24023 -0.04453 -0.18983 -0.06549 17 2S 0.15838 -0.32282 -0.17335 -0.22274 -0.12603 18 3 C 1S -0.00266 0.00163 -0.00073 0.00376 -0.00231 19 2S -0.00530 -0.17442 -0.16638 -0.13227 0.11615 20 2PX 0.07814 -0.07063 0.03920 0.04425 -0.05907 21 2PY 0.04390 -0.08794 -0.00471 -0.07028 0.02258 22 2PZ 0.03102 0.13657 0.06149 0.19851 -0.01875 23 3S 0.38108 -0.40569 0.87235 -0.51771 0.51731 24 3PX -0.17756 0.07253 0.38866 0.20644 0.36382 25 3PY -0.41842 0.51493 0.28350 0.59054 0.27600 26 3PZ 0.15145 -0.20483 -0.86975 -0.27066 -0.38831 27 4XX -0.14197 -0.03451 -0.01585 -0.09020 -0.08196 28 4YY 0.01128 0.00709 -0.00376 -0.06488 -0.00011 29 4ZZ 0.14471 0.02641 0.04311 0.18487 0.05806 30 4XY 0.04866 0.24113 0.02020 -0.40930 0.02225 31 4XZ 0.18517 0.06333 0.10527 0.04769 -0.03173 32 4YZ -0.05617 0.00897 -0.02367 -0.26781 0.01047 33 4 C 1S -0.00272 0.00161 0.00072 0.00375 0.00231 34 2S -0.00647 -0.17453 0.16653 -0.13259 -0.11599 35 2PX 0.07799 -0.07068 -0.03920 0.04431 0.05906 36 2PY -0.04394 0.08793 -0.00476 0.07032 0.02244 37 2PZ 0.03114 0.13648 -0.06159 0.19849 0.01846 38 3S 0.38742 -0.40466 -0.87215 -0.51731 -0.51622 39 3PX -0.17634 0.07223 -0.38855 0.20578 -0.36405 40 3PY 0.41526 -0.51544 0.28408 -0.59108 0.27721 41 3PZ 0.14858 -0.20446 0.86980 -0.26986 0.38860 42 4XX -0.14181 -0.03449 0.01584 -0.08989 0.08220 43 4YY 0.01133 0.00717 0.00374 -0.06488 0.00016 44 4ZZ 0.14446 0.02627 -0.04310 0.18458 -0.05837 45 4XY -0.04859 -0.24109 0.02040 0.40938 0.02176 46 4XZ 0.18501 0.06321 -0.10537 0.04754 0.03159 47 4YZ 0.05616 -0.00903 -0.02363 0.26783 0.01004 48 5 C 1S -0.01081 -0.04231 -0.00028 -0.01462 -0.02192 49 2S -0.09070 -0.48596 0.14091 -0.06243 -0.41652 50 2PX 0.03345 0.06882 -0.13453 0.03967 0.07297 51 2PY 0.08528 -0.04521 0.02386 -0.03545 0.06152 52 2PZ 0.06329 0.06735 -0.02469 0.01702 0.04954 53 3S 0.16305 1.73960 0.22018 0.14591 1.51203 54 3PX 0.13888 0.09186 0.04172 -0.67289 0.29148 55 3PY -0.35022 0.33663 -0.46127 0.53977 -0.83644 56 3PZ -0.42296 -0.09757 0.35632 0.51671 -0.25129 57 4XX 0.04849 -0.13960 -0.10984 -0.02558 0.00822 58 4YY 0.08141 0.01963 0.02666 -0.00027 0.01445 59 4ZZ -0.14002 0.07065 0.06684 0.01357 0.00646 60 4XY 0.13842 0.18327 -0.12826 0.03935 0.08357 61 4XZ -0.10010 -0.10608 0.06131 0.05457 0.08733 62 4YZ -0.01119 0.16329 -0.02040 -0.03368 0.07277 63 6 H 1S -0.02421 -0.24036 0.04468 -0.18985 0.06572 64 2S 0.15790 -0.32299 0.17363 -0.22275 0.12641 65 7 C 1S 0.00351 0.03314 0.01575 -0.01338 -0.03622 66 2S -0.11480 0.38845 0.20397 -0.17998 -0.45618 67 2PX 0.07350 0.02904 0.01033 -0.04535 -0.07830 68 2PY -0.04553 0.03213 -0.00603 -0.05138 0.04422 69 2PZ -0.07012 0.03215 0.05652 0.09616 -0.00789 70 3S -0.30181 -1.21828 -0.52045 0.88630 2.30556 71 3PX 0.07121 0.05369 -0.12681 -0.23094 0.02735 72 3PY 0.16037 0.32876 0.15328 -0.14669 0.25819 73 3PZ 0.04723 -0.26532 -0.23769 0.04822 0.35550 74 4XX -0.05404 0.20154 0.01893 -0.00400 -0.06820 75 4YY 0.00679 0.03595 0.01408 0.05404 0.00584 76 4ZZ 0.05489 -0.19899 -0.00870 -0.05588 0.03935 77 4XY -0.08465 0.17025 0.01865 0.15777 0.02852 78 4XZ 0.03520 -0.03490 0.02773 0.13537 -0.05165 79 4YZ -0.06339 0.19527 -0.03719 -0.05827 -0.03341 80 8 H 1S 0.02562 0.12219 0.02461 -0.05455 -0.07919 81 2S 0.06288 0.09194 -0.00508 -0.14060 -0.19857 82 9 H 1S -0.02733 0.16915 0.10063 -0.00151 -0.13348 83 2S 0.02007 0.16220 0.18076 -0.01109 -0.27931 84 10 C 1S 0.00351 0.03313 -0.01579 -0.01333 0.03625 85 2S -0.11482 0.38840 -0.20435 -0.17933 0.45658 86 2PX 0.07363 0.02903 -0.01031 -0.04522 0.07830 87 2PY 0.04553 -0.03213 -0.00600 0.05148 0.04415 88 2PZ -0.06989 0.03218 -0.05651 0.09621 0.00773 89 3S -0.30052 -1.21792 0.52166 0.88339 -2.30730 90 3PX 0.06968 0.05374 0.12664 -0.23117 -0.02689 91 3PY -0.16031 -0.32905 0.15371 0.14704 0.25773 92 3PZ 0.04657 -0.26528 0.23773 0.04773 -0.35570 93 4XX -0.05385 0.20158 -0.01910 -0.00379 0.06812 94 4YY 0.00682 0.03577 -0.01414 0.05405 -0.00590 95 4ZZ 0.05469 -0.19886 0.00891 -0.05607 -0.03918 96 4XY 0.08464 -0.17029 0.01882 -0.15770 0.02879 97 4XZ 0.03510 -0.03495 -0.02773 0.13543 0.05150 98 4YZ 0.06334 -0.19541 -0.03705 0.05814 -0.03345 99 11 H 1S 0.02539 0.12218 -0.02475 -0.05443 0.07932 100 2S 0.06243 0.09191 0.00489 -0.14040 0.19882 101 12 H 1S -0.02714 0.16910 -0.10080 -0.00132 0.13353 102 2S 0.02058 0.16210 -0.18080 -0.01065 0.27930 103 13 H 1S -0.17142 0.07846 0.16819 0.07810 0.04473 104 2S -0.16496 0.23287 0.28808 0.28746 0.17359 105 14 H 1S -0.17101 0.07835 -0.16825 0.07799 -0.04484 106 2S -0.16405 0.23273 -0.28819 0.28722 -0.17407 107 15 C 1S -0.01051 -0.02738 0.00002 -0.02246 0.00001 108 2S -0.19045 -0.35427 0.00018 -0.27280 0.00013 109 2PX -0.00545 0.03570 -0.00001 0.02005 0.00002 110 2PY -0.00005 -0.00007 -0.11157 0.00005 0.10503 111 2PZ -0.03037 -0.03282 -0.00004 -0.03926 -0.00005 112 3S 0.72340 1.57264 -0.00052 1.26058 -0.00043 113 3PX 0.29718 0.24147 -0.00002 0.27740 -0.00010 114 3PY -0.00028 -0.00025 -0.38348 0.00008 0.20259 115 3PZ 0.30819 0.08596 -0.00004 0.16476 0.00022 116 4XX 0.03055 -0.01192 -0.00002 0.00897 -0.00002 117 4YY 0.05463 0.04021 0.00006 0.01872 0.00005 118 4ZZ -0.08914 -0.02026 -0.00005 -0.01478 0.00000 119 4XY -0.00001 -0.00013 -0.23524 -0.00004 -0.06817 120 4XZ 0.06497 -0.01299 0.00000 -0.01879 0.00007 121 4YZ 0.00010 -0.00020 -0.45725 -0.00010 -0.21586 122 16 H 1S 0.02378 -0.11262 0.00005 -0.07458 0.00001 123 2S 0.02665 -0.10824 0.00006 -0.02879 0.00010 124 17 H 1S -0.08113 -0.15990 0.00012 -0.15866 0.00004 125 2S -0.17386 -0.25740 0.00008 -0.22689 -0.00005 126 18 O 1S -0.00034 0.00210 0.02346 0.00644 -0.05016 127 2S 0.02726 0.05465 0.35198 0.11930 -0.92078 128 2PX 0.00324 -0.07256 -0.02435 -0.02804 -0.09154 129 2PY 0.02783 0.06626 0.11374 0.04309 -0.14999 130 2PZ 0.10083 0.06331 0.09481 0.06295 0.11094 131 3S -0.09104 -0.14629 -1.13560 -0.31021 2.50814 132 3PX 0.10229 0.45875 0.01286 0.28645 0.39467 133 3PY -0.13801 -0.28400 -0.45144 -0.26312 0.50055 134 3PZ -0.37394 -0.27412 -0.29462 -0.23768 -0.52223 135 4XX 0.16967 -0.02413 0.02101 -0.02823 -0.35081 136 4YY 0.02403 -0.00738 0.17660 0.02907 -0.34554 137 4ZZ -0.18454 0.07029 0.08334 0.08716 0.02107 138 4XY 0.06179 -0.05495 0.10313 -0.04252 0.03626 139 4XZ 0.04300 -0.02511 -0.15582 -0.04478 0.13245 140 4YZ 0.10328 -0.01738 0.29792 -0.03481 0.18473 141 19 O 1S -0.00035 0.00208 -0.02346 0.00650 0.05016 142 2S 0.02712 0.05447 -0.35197 0.12046 0.92069 143 2PX 0.00337 -0.07250 0.02439 -0.02793 0.09150 144 2PY -0.02780 -0.06620 0.11379 -0.04333 -0.15005 145 2PZ 0.10084 0.06316 -0.09486 0.06277 -0.11094 146 3S -0.09051 -0.14555 1.13555 -0.31328 -2.50783 147 3PX 0.10185 0.45854 -0.01320 0.28591 -0.39469 148 3PY 0.13778 0.28363 -0.45161 0.26378 0.50054 149 3PZ -0.37390 -0.27366 0.29471 -0.23697 0.52219 150 4XX 0.16972 -0.02402 -0.02086 -0.02770 0.35090 151 4YY 0.02394 -0.00751 -0.17666 0.02949 0.34541 152 4ZZ -0.18463 0.07014 -0.08343 0.08708 -0.02108 153 4XY -0.06192 0.05499 0.10301 0.04253 0.03627 154 4XZ 0.04292 -0.02499 0.15590 -0.04495 -0.13234 155 4YZ -0.10342 0.01759 0.29781 0.03493 0.18469 156 20 C 1S 0.00940 0.01923 0.00279 0.01316 0.01256 157 2S 0.16097 0.27600 0.12783 0.33373 -0.03120 158 2PX 0.10344 0.06931 0.01688 0.10646 -0.04729 159 2PY -0.01874 -0.00378 0.04237 0.03988 -0.00241 160 2PZ 0.07024 0.06905 0.05207 0.06971 0.04359 161 3S -0.41508 -0.81575 -1.20869 -0.77839 0.89459 162 3PX -0.04848 0.02188 0.33473 -0.08059 -1.05651 163 3PY -0.07469 -0.27794 0.99062 -0.31473 0.25618 164 3PZ -0.12789 -0.24084 -0.70340 -0.15187 0.30034 165 4XX -0.18108 0.01180 0.06927 0.01364 -0.00225 166 4YY 0.04355 0.05874 -0.01659 0.05108 -0.00547 167 4ZZ 0.12289 -0.08191 -0.08157 -0.09629 0.08972 168 4XY 0.25749 0.01942 0.04608 0.00805 0.00903 169 4XZ -0.09086 0.02204 -0.01319 -0.01932 -0.01448 170 4YZ 0.20770 -0.03229 0.03894 -0.04744 0.03637 171 21 H 1S 0.06385 0.13113 -0.18121 0.10254 -0.01970 172 2S -0.01695 0.03508 -0.29885 0.14013 -0.07212 173 22 C 1S 0.00938 0.01922 -0.00280 0.01315 -0.01256 174 2S 0.16056 0.27575 -0.12800 0.33376 0.03083 175 2PX 0.10328 0.06923 -0.01690 0.10650 0.04715 176 2PY 0.01878 0.00384 0.04236 -0.03988 -0.00237 177 2PZ 0.07022 0.06901 -0.05211 0.06967 -0.04364 178 3S -0.41388 -0.81470 1.20924 -0.77977 -0.89416 179 3PX -0.04819 0.02197 -0.33484 -0.07926 1.05664 180 3PY 0.07527 0.27891 0.99043 0.31492 0.25621 181 3PZ -0.12794 -0.24028 0.70352 -0.15216 -0.30000 182 4XX -0.18094 0.01185 -0.06942 0.01375 0.00228 183 4YY 0.04358 0.05876 0.01655 0.05109 0.00534 184 4ZZ 0.12274 -0.08195 0.08178 -0.09650 -0.08954 185 4XY -0.25754 -0.01940 0.04605 -0.00807 0.00895 186 4XZ -0.09082 0.02211 0.01310 -0.01926 0.01467 187 4YZ -0.20773 0.03234 0.03887 0.04752 0.03618 188 23 H 1S 0.06378 0.13133 0.18111 0.10262 0.01980 189 2S -0.01690 0.03534 0.29883 0.14024 0.07208 126 127 128 129 130 V V V V V Eigenvalues -- 1.58413 1.62898 1.64406 1.67978 1.73246 1 1 C 1S -0.05602 -0.00147 0.03654 0.02158 -0.01408 2 2S -0.71951 0.05985 0.54465 0.14601 -0.12270 3 2PX 0.06379 0.06371 -0.03478 -0.07054 0.00254 4 2PY 0.01491 0.02043 -0.01495 -0.02117 -0.09595 5 2PZ 0.08758 -0.10289 -0.06336 0.00055 -0.03747 6 3S 2.37047 -1.38593 -3.02806 -0.58604 0.45589 7 3PX -0.06874 -0.14276 0.02348 -0.08781 0.07104 8 3PY -0.03141 -1.04011 -0.96432 0.45660 0.74452 9 3PZ -0.79603 -0.09229 0.02267 0.20438 -0.02598 10 4XX 0.09339 0.13616 0.09543 0.03000 0.01166 11 4YY -0.07412 -0.01164 0.06454 -0.09216 0.01319 12 4ZZ -0.07258 -0.14077 -0.17000 0.09675 -0.03439 13 4XY 0.16170 -0.11938 -0.11188 0.02558 -0.08325 14 4XZ 0.06444 -0.16381 -0.22859 0.04361 0.05372 15 4YZ 0.11107 -0.04831 0.01796 -0.06215 0.16054 16 2 H 1S -0.29114 -0.08840 0.05395 0.24708 0.06027 17 2S -0.27507 -0.25805 -0.03612 0.26006 0.32729 18 3 C 1S -0.00059 -0.02159 -0.02048 0.00960 -0.00546 19 2S 0.04594 -0.48665 -0.38928 0.08371 -0.06781 20 2PX -0.03390 -0.00541 0.01783 -0.04110 -0.06330 21 2PY 0.00407 -0.02630 -0.00994 0.02512 0.09797 22 2PZ -0.00601 0.11264 0.08271 -0.04940 0.11187 23 3S -0.10045 2.72257 2.46984 -0.22105 0.02325 24 3PX 0.00456 0.85718 0.57642 0.06377 -0.08513 25 3PY -0.06288 1.27665 0.53968 -0.09933 -0.34401 26 3PZ 0.21830 -1.93335 -1.67358 0.14697 0.17914 27 4XX 0.01880 -0.01229 -0.10252 0.12541 0.09068 28 4YY 0.03278 -0.00942 -0.01720 0.06431 -0.12722 29 4ZZ -0.05568 0.05223 0.12353 -0.18998 0.04828 30 4XY 0.03341 0.07343 0.08498 0.01833 0.08630 31 4XZ -0.10115 0.14812 0.17418 -0.11086 -0.20229 32 4YZ -0.02191 -0.03317 -0.02886 0.09142 0.02993 33 4 C 1S -0.00061 0.02159 0.02047 0.00957 -0.00548 34 2S 0.04560 0.48678 0.38920 0.08323 -0.06786 35 2PX -0.03390 0.00532 -0.01782 -0.04106 -0.06340 36 2PY -0.00404 -0.02636 -0.00996 -0.02513 -0.09801 37 2PZ -0.00593 -0.11278 -0.08266 -0.04938 0.11184 38 3S -0.09850 -2.72249 -2.46962 -0.21852 0.02570 39 3PX 0.00506 -0.85679 -0.57640 0.06403 -0.08429 40 3PY 0.06237 1.27754 0.54036 0.09829 0.34388 41 3PZ 0.21697 1.93318 1.67354 0.14603 0.17711 42 4XX 0.01871 0.01253 0.10249 0.12550 0.09061 43 4YY 0.03278 0.00945 0.01713 0.06429 -0.12716 44 4ZZ -0.05560 -0.05251 -0.12340 -0.19003 0.04830 45 4XY -0.03347 0.07328 0.08485 -0.01840 -0.08630 46 4XZ -0.10102 -0.14840 -0.17422 -0.11085 -0.20227 47 4YZ 0.02193 -0.03338 -0.02883 -0.09152 -0.02982 48 5 C 1S -0.05599 0.00149 -0.03659 0.02157 -0.01403 49 2S -0.71912 -0.05970 -0.54516 0.14599 -0.12185 50 2PX 0.06377 -0.06380 0.03485 -0.07048 0.00264 51 2PY -0.01488 0.02051 -0.01491 0.02113 0.09571 52 2PZ 0.08747 0.10285 0.06340 0.00047 -0.03775 53 3S 2.36852 1.38523 3.02970 -0.58632 0.45387 54 3PX -0.06870 0.14270 -0.02339 -0.08789 0.07139 55 3PY 0.03177 -1.04061 -0.96441 -0.45601 -0.74309 56 3PZ -0.79599 0.09249 -0.02302 0.20415 -0.02681 57 4XX 0.09346 -0.13609 -0.09536 0.02998 0.01173 58 4YY -0.07407 0.01154 -0.06447 -0.09215 0.01314 59 4ZZ -0.07269 0.14082 0.16983 0.09677 -0.03435 60 4XY -0.16164 -0.11959 -0.11191 -0.02553 0.08318 61 4XZ 0.06428 0.16400 0.22867 0.04361 0.05367 62 4YZ -0.11106 -0.04831 0.01790 0.06239 -0.16044 63 6 H 1S -0.29109 0.08863 -0.05418 0.24702 0.06011 64 2S -0.27502 0.25835 0.03598 0.25988 0.32695 65 7 C 1S 0.02932 0.01380 -0.03126 -0.01087 0.01256 66 2S 0.34053 0.17112 -0.39354 -0.13492 0.14316 67 2PX 0.06273 0.00322 -0.01370 -0.00118 -0.05928 68 2PY 0.00889 0.01631 0.02862 0.06726 -0.04609 69 2PZ -0.01446 0.08037 0.02475 0.02396 0.07936 70 3S -1.52532 0.04248 2.13358 0.56243 -0.49232 71 3PX 0.34041 -0.52579 -0.51523 -0.03132 0.18328 72 3PY 0.44508 0.04189 0.31615 -0.34538 0.00128 73 3PZ -0.20575 -0.32637 0.07610 0.02774 -0.27880 74 4XX -0.11334 0.01153 -0.02944 -0.00067 -0.07465 75 4YY 0.00908 0.01779 0.01854 -0.03730 0.19554 76 4ZZ 0.14078 -0.01792 0.00717 0.02364 -0.11008 77 4XY -0.23738 0.01241 0.01317 0.14299 0.13318 78 4XZ -0.04406 -0.03697 -0.03750 0.11658 0.20822 79 4YZ -0.02299 -0.05958 -0.10120 -0.19875 -0.05978 80 8 H 1S 0.14525 -0.03892 -0.18398 -0.00312 0.05781 81 2S 0.06361 -0.12584 -0.15287 -0.12021 -0.08474 82 9 H 1S 0.06020 0.18497 -0.02848 -0.06309 0.06049 83 2S 0.16022 0.21081 -0.02987 -0.07902 0.02390 84 10 C 1S 0.02933 -0.01381 0.03129 -0.01082 0.01273 85 2S 0.34061 -0.17117 0.39398 -0.13436 0.14529 86 2PX 0.06271 -0.00323 0.01368 -0.00123 -0.05962 87 2PY -0.00890 0.01619 0.02861 -0.06723 0.04617 88 2PZ -0.01442 -0.08037 -0.02482 0.02398 0.07939 89 3S -1.52516 -0.04216 -2.13519 0.56066 -0.49866 90 3PX 0.34000 0.52590 0.51551 -0.03103 0.18439 91 3PY -0.44503 0.04236 0.31574 0.34569 0.00003 92 3PZ -0.20578 0.32625 -0.07648 0.02781 -0.27836 93 4XX -0.11338 -0.01159 0.02937 -0.00056 -0.07465 94 4YY 0.00914 -0.01793 -0.01857 -0.03719 0.19554 95 4ZZ 0.14080 0.01811 -0.00704 0.02345 -0.10999 96 4XY 0.23738 0.01249 0.01332 -0.14295 -0.13298 97 4XZ -0.04414 0.03696 0.03742 0.11655 0.20806 98 4YZ 0.02309 -0.05944 -0.10134 0.19872 0.05960 99 11 H 1S 0.14524 0.03889 0.18405 -0.00288 0.05848 100 2S 0.06351 0.12570 0.15312 -0.12002 -0.08413 101 12 H 1S 0.06031 -0.18502 0.02863 -0.06294 0.06098 102 2S 0.16028 -0.21088 0.02999 -0.07896 0.02387 103 13 H 1S -0.06992 0.32725 0.15570 0.06288 -0.20932 104 2S -0.06504 0.66254 0.41813 -0.04260 -0.09388 105 14 H 1S -0.06979 -0.32720 -0.15585 0.06300 -0.20913 106 2S -0.06465 -0.66261 -0.41820 -0.04234 -0.09335 107 15 C 1S -0.04643 -0.00001 0.00000 -0.03927 0.02828 108 2S -0.53518 -0.00018 -0.00003 -0.51797 0.45809 109 2PX 0.09178 0.00005 -0.00004 0.11901 -0.03050 110 2PY -0.00010 -0.04576 0.14160 -0.00002 -0.00004 111 2PZ -0.04872 -0.00004 0.00006 -0.08683 0.00220 112 3S 2.74952 0.00116 -0.00050 2.87756 -1.93123 113 3PX 0.45513 0.00028 -0.00016 0.75722 -0.55789 114 3PY -0.00022 -0.22034 0.48684 0.00010 -0.00010 115 3PZ 0.07302 0.00011 -0.00011 0.25100 0.35533 116 4XX -0.01603 -0.00006 0.00007 -0.07959 -0.06671 117 4YY 0.11193 0.00009 -0.00009 0.20618 -0.07570 118 4ZZ -0.05338 -0.00002 0.00001 -0.10380 0.13781 119 4XY -0.00004 -0.02161 0.16961 0.00007 -0.00001 120 4XZ 0.07373 0.00002 0.00003 -0.02851 0.16605 121 4YZ 0.00007 0.10856 0.09344 0.00004 0.00003 122 16 H 1S -0.23817 -0.00004 -0.00002 -0.08396 0.08222 123 2S -0.20616 -0.00001 -0.00004 -0.06592 0.19709 124 17 H 1S -0.25238 -0.00013 0.00005 -0.26945 0.06825 125 2S -0.34879 -0.00017 0.00012 -0.46001 0.09339 126 18 O 1S 0.00414 0.00372 -0.00932 0.04057 -0.04797 127 2S 0.02570 0.00699 -0.04996 0.59361 -0.58786 128 2PX -0.15430 0.00054 0.04811 -0.00240 0.00419 129 2PY 0.13997 -0.03816 0.00198 0.14689 -0.00916 130 2PZ 0.16761 0.06131 -0.08888 0.04738 0.02373 131 3S -0.08096 -0.02984 0.35040 -1.93991 2.11536 132 3PX 0.89341 0.17074 -0.36393 0.33531 0.07039 133 3PY -0.64939 -0.01077 0.26629 -0.87784 0.54069 134 3PZ -0.67203 -0.07643 0.31505 -0.34382 -0.17263 135 4XX 0.03006 -0.25984 0.26324 0.16627 -0.14361 136 4YY -0.05152 0.08063 -0.18183 0.18381 -0.29617 137 4ZZ 0.04478 0.18969 -0.14458 0.09017 0.02484 138 4XY -0.03614 -0.10596 0.01068 -0.15148 -0.00920 139 4XZ 0.02910 -0.04050 -0.00404 -0.08157 0.22986 140 4YZ 0.07746 -0.23879 0.04693 -0.04687 0.02472 141 19 O 1S 0.00411 -0.00370 0.00928 0.04055 -0.04801 142 2S 0.02530 -0.00666 0.04946 0.59316 -0.58846 143 2PX -0.15428 -0.00060 -0.04815 -0.00241 0.00418 144 2PY -0.13992 -0.03830 0.00205 -0.14679 0.00914 145 2PZ 0.16760 -0.06122 0.08891 0.04753 0.02378 146 3S -0.07964 0.02868 -0.34875 -1.93849 2.11737 147 3PX 0.89325 -0.17028 0.36399 0.33575 0.07056 148 3PY 0.64898 -0.01005 0.26575 0.87763 -0.54088 149 3PZ -0.67200 0.07598 -0.31500 -0.34421 -0.17302 150 4XX 0.02992 0.25995 -0.26336 0.16567 -0.14370 151 4YY -0.05171 -0.08052 0.18173 0.18383 -0.29654 152 4ZZ 0.04481 -0.18964 0.14443 0.09049 0.02486 153 4XY 0.03615 -0.10585 0.01058 0.15161 0.00925 154 4XZ 0.02910 0.04040 0.00415 -0.08156 0.22993 155 4YZ -0.07751 -0.23878 0.04689 0.04706 -0.02483 156 20 C 1S 0.04066 -0.00844 0.02735 0.00905 0.01830 157 2S 0.52705 -0.22202 0.21658 -0.04817 0.22410 158 2PX 0.01804 -0.09473 0.05087 -0.00755 0.06132 159 2PY 0.07979 -0.01176 0.09688 0.05758 -0.08129 160 2PZ 0.01395 -0.10762 -0.02673 -0.00419 0.04738 161 3S -2.00441 0.73795 -0.54113 -0.27108 -0.77272 162 3PX 0.05220 0.04242 -0.48810 -0.07937 0.16935 163 3PY -0.95975 -0.15214 -0.97621 -0.43116 -0.08408 164 3PZ -0.23842 0.08447 0.66831 0.34535 -0.28581 165 4XX -0.07801 -0.23514 0.16370 0.13963 0.05907 166 4YY 0.00156 -0.01020 -0.00342 -0.02880 -0.03146 167 4ZZ 0.10217 0.25184 -0.09963 -0.07184 0.01775 168 4XY -0.10243 -0.03024 0.07157 0.24329 0.13857 169 4XZ 0.07976 -0.00435 0.10572 0.15826 0.14890 170 4YZ -0.10895 0.08463 -0.11836 0.13195 0.05643 171 21 H 1S 0.27277 -0.11765 0.34732 0.22660 0.09177 172 2S 0.37644 0.01294 0.64696 0.30360 0.03751 173 22 C 1S 0.04067 0.00844 -0.02734 0.00901 0.01836 174 2S 0.52719 0.22191 -0.21631 -0.04862 0.22492 175 2PX 0.01804 0.09468 -0.05091 -0.00764 0.06152 176 2PY -0.07983 -0.01183 0.09698 -0.05754 0.08119 177 2PZ 0.01396 0.10760 0.02675 -0.00431 0.04730 178 3S -2.00423 -0.73839 0.54073 -0.26884 -0.77501 179 3PX 0.05162 -0.04231 0.48839 -0.08001 0.16717 180 3PY 0.96031 -0.15161 -0.97652 0.43132 0.08352 181 3PZ -0.23812 -0.08421 -0.66885 0.34547 -0.28426 182 4XX -0.07806 0.23528 -0.16378 0.13923 0.05904 183 4YY 0.00156 0.01017 0.00342 -0.02881 -0.03147 184 4ZZ 0.10227 -0.25190 0.09972 -0.07143 0.01784 185 4XY 0.10240 -0.03050 0.07178 -0.24321 -0.13856 186 4XZ 0.07973 0.00458 -0.10588 0.15821 0.14883 187 4YZ 0.10898 0.08447 -0.11819 -0.13212 -0.05623 188 23 H 1S 0.27291 0.11786 -0.34746 0.22631 0.09214 189 2S 0.37681 -0.01265 -0.64736 0.30344 0.03836 131 132 133 134 135 V V V V V Eigenvalues -- 1.74684 1.75979 1.79220 1.85799 1.87086 1 1 C 1S 0.02757 -0.00158 -0.00857 0.00400 0.00632 2 2S 0.50703 -0.31090 -0.28799 -0.12733 0.07756 3 2PX 0.02884 -0.12854 0.01923 0.03712 0.05604 4 2PY 0.13572 -0.10965 -0.10712 -0.05728 0.05493 5 2PZ -0.13728 0.19043 0.03787 0.05342 0.03726 6 3S -0.90735 0.57681 0.84821 -0.51170 -0.12340 7 3PX 0.59663 0.21160 0.13623 -0.30364 -0.29128 8 3PY -0.60220 0.49976 1.03609 -0.60019 0.09760 9 3PZ -0.75372 -0.27328 0.06214 -0.55135 0.11925 10 4XX 0.08691 -0.01725 0.03368 -0.31123 0.15383 11 4YY 0.02216 0.01357 0.03349 0.12835 -0.11011 12 4ZZ -0.06479 0.02207 -0.02843 0.18725 0.02741 13 4XY 0.10231 0.19870 0.01995 -0.11421 -0.17314 14 4XZ 0.03314 -0.10307 0.05336 -0.12185 0.16773 15 4YZ -0.04976 -0.17126 0.10781 -0.39380 -0.14889 16 2 H 1S -0.07137 0.01546 0.13123 -0.16104 0.12808 17 2S -0.11396 0.14251 0.29880 -0.17096 0.05968 18 3 C 1S -0.01710 -0.00412 0.00508 -0.01771 0.01321 19 2S -0.11561 -0.13939 0.03866 -0.01758 0.13352 20 2PX -0.01696 0.00712 -0.06273 0.04294 0.03981 21 2PY 0.02528 -0.09386 0.10510 0.10323 0.00089 22 2PZ -0.05627 0.04231 0.09036 -0.05766 -0.08592 23 3S 1.47940 0.04966 -0.30166 1.31351 -0.41048 24 3PX 0.20229 -0.11746 -0.17597 0.30589 0.02973 25 3PY -0.12651 0.01339 -0.40576 0.53345 0.15360 26 3PZ -0.93734 0.13404 0.47379 -0.65211 0.07524 27 4XX 0.06294 -0.10221 0.04183 -0.07357 0.26286 28 4YY 0.01029 0.14243 -0.04191 0.13182 -0.03426 29 4ZZ -0.05551 -0.03618 0.03457 -0.02409 -0.16864 30 4XY -0.04591 0.02458 0.16090 0.02955 -0.04689 31 4XZ -0.01746 -0.00706 -0.18056 0.11413 0.19667 32 4YZ 0.00335 -0.15733 -0.05021 0.03156 0.03463 33 4 C 1S 0.01711 -0.00409 0.00506 0.01770 0.01322 34 2S 0.11576 -0.13916 0.03844 0.01732 0.13352 35 2PX 0.01683 0.00713 -0.06268 -0.04296 0.03972 36 2PY 0.02497 0.09388 -0.10511 0.10321 -0.00101 37 2PZ 0.05638 0.04245 0.09038 0.05780 -0.08587 38 3S -1.47947 0.04698 -0.29993 -1.31312 -0.41029 39 3PX -0.20195 -0.11743 -0.17572 -0.30589 0.03001 40 3PY -0.12590 -0.01396 0.40556 0.53407 -0.15325 41 3PZ 0.93718 0.13543 0.47295 0.65216 0.07494 42 4XX -0.06242 -0.10239 0.04176 0.07335 0.26298 43 4YY -0.01082 0.14251 -0.04178 -0.13170 -0.03432 44 4ZZ 0.05558 -0.03611 0.03454 0.02415 -0.16875 45 4XY -0.04597 -0.02463 -0.16096 0.02942 0.04699 46 4XZ 0.01714 -0.00698 -0.18043 -0.11452 0.19645 47 4YZ 0.00305 0.15730 0.05025 0.03165 -0.03479 48 5 C 1S -0.02761 -0.00163 -0.00856 -0.00401 0.00634 49 2S -0.50667 -0.31199 -0.28791 0.12691 0.07799 50 2PX -0.02852 -0.12853 0.01928 -0.03719 0.05607 51 2PY 0.13560 0.11000 0.10715 -0.05718 -0.05511 52 2PZ 0.13685 0.19070 0.03787 -0.05336 0.03725 53 3S 0.90729 0.57822 0.84725 0.51251 -0.12441 54 3PX -0.59725 0.20988 0.13599 0.30386 -0.29132 55 3PY -0.60156 -0.50080 -1.03554 -0.60070 -0.09716 56 3PZ 0.75418 -0.27165 0.06178 0.55114 0.11915 57 4XX -0.08684 -0.01763 0.03344 0.31111 0.15392 58 4YY -0.02222 0.01365 0.03358 -0.12848 -0.11036 59 4ZZ 0.06474 0.02226 -0.02827 -0.18701 0.02754 60 4XY 0.10281 -0.19838 -0.01979 -0.11436 0.17317 61 4XZ -0.03278 -0.10309 0.05328 0.12161 0.16780 62 4YZ -0.05032 0.17131 -0.10757 -0.39393 0.14875 63 6 H 1S 0.07126 0.01559 0.13114 0.16113 0.12831 64 2S 0.11392 0.14265 0.29870 0.17105 0.05955 65 7 C 1S 0.11688 0.00461 0.00949 0.01411 -0.01520 66 2S 1.49969 0.23775 0.15289 -0.09633 -0.08488 67 2PX -0.18794 0.05671 -0.02572 -0.01531 0.03138 68 2PY -0.04758 0.24752 0.02932 -0.01915 0.01978 69 2PZ 0.03922 -0.05325 0.02556 -0.13111 0.00291 70 3S -4.81155 -0.55131 -0.55319 0.18622 0.43872 71 3PX 0.56805 0.09818 0.19365 0.70995 0.01532 72 3PY -0.93606 -0.26817 -0.12945 0.18665 -0.18102 73 3PZ -0.05071 -0.07283 -0.26724 1.21678 0.09512 74 4XX -0.06500 0.10215 -0.01116 0.15447 0.13303 75 4YY -0.02909 -0.29927 0.10354 -0.04342 -0.12675 76 4ZZ 0.14933 0.17306 -0.09473 -0.09067 0.02248 77 4XY -0.12628 0.23905 0.20360 0.07315 -0.09526 78 4XZ -0.12816 -0.01827 0.20954 -0.25915 0.14043 79 4YZ 0.01851 -0.27386 -0.09736 0.24752 -0.00526 80 8 H 1S 0.40401 0.03279 0.01249 0.32240 -0.07162 81 2S 0.36239 0.01742 -0.01089 0.39736 -0.00900 82 9 H 1S 0.40035 0.02301 0.03414 -0.16967 -0.21882 83 2S 0.15295 0.02454 0.01228 -0.34451 -0.01574 84 10 C 1S -0.11686 0.00436 0.00951 -0.01409 -0.01520 85 2S -1.49993 0.23453 0.15294 0.09654 -0.08465 86 2PX 0.18774 0.05706 -0.02579 0.01531 0.03128 87 2PY -0.04697 -0.24765 -0.02928 -0.01918 -0.01982 88 2PZ -0.03898 -0.05329 0.02547 0.13115 0.00301 89 3S 4.81175 -0.54072 -0.55327 -0.18703 0.43859 90 3PX -0.56790 0.09739 0.19441 -0.70985 0.01564 91 3PY -0.93677 0.26616 0.12920 0.18614 0.18127 92 3PZ 0.05102 -0.07212 -0.26623 -1.21694 0.09493 93 4XX 0.06474 0.10245 -0.01095 -0.15450 0.13304 94 4YY 0.03008 -0.29901 0.10357 0.04372 -0.12671 95 4ZZ -0.14998 0.17240 -0.09496 0.09036 0.02241 96 4XY -0.12587 -0.23941 -0.20360 0.07297 0.09513 97 4XZ 0.12852 -0.01792 0.20946 0.25930 0.14056 98 4YZ 0.01798 0.27402 0.09707 0.24793 0.00539 99 11 H 1S -0.40391 0.03207 0.01274 -0.32224 -0.07161 100 2S -0.36247 0.01690 -0.01043 -0.39736 -0.00909 101 12 H 1S -0.40029 0.02201 0.03398 0.16979 -0.21885 102 2S -0.15292 0.02397 0.01191 0.34450 -0.01582 103 13 H 1S 0.04272 -0.12974 -0.27893 0.15663 0.20261 104 2S 0.15355 -0.03025 -0.18370 0.22000 0.02946 105 14 H 1S -0.04271 -0.12968 -0.27886 -0.15694 0.20268 106 2S -0.15346 -0.03030 -0.18356 -0.22016 0.02949 107 15 C 1S -0.00001 0.01562 -0.03393 -0.00001 -0.01129 108 2S -0.00006 0.25359 -0.49546 -0.00014 -0.05501 109 2PX 0.00002 -0.02391 -0.06421 -0.00001 -0.05200 110 2PY 0.04439 0.00006 -0.00004 0.01420 -0.00003 111 2PZ -0.00004 0.03622 0.02641 0.00001 -0.00654 112 3S 0.00044 -1.19772 1.45663 0.00045 0.12026 113 3PX 0.00014 -0.39428 0.40076 0.00015 -0.05721 114 3PY 0.05366 0.00002 -0.00009 0.01812 -0.00020 115 3PZ 0.00033 -0.03173 -0.66776 -0.00016 -0.36387 116 4XX -0.00006 0.01833 0.27116 0.00012 0.31738 117 4YY 0.00005 -0.10134 -0.13620 -0.00008 -0.36027 118 4ZZ 0.00003 0.06952 -0.12661 -0.00004 0.06387 119 4XY -0.02585 -0.00007 -0.00003 -0.00474 -0.00018 120 4XZ 0.00009 0.03447 -0.14758 -0.00005 0.01358 121 4YZ -0.01356 -0.00003 0.00002 -0.03401 0.00003 122 16 H 1S -0.00002 0.03145 -0.22501 -0.00007 -0.27398 123 2S 0.00009 0.02031 -0.23201 -0.00005 -0.06013 124 17 H 1S -0.00011 0.08495 0.03392 0.00000 0.02141 125 2S -0.00018 0.15233 0.08425 0.00001 0.12573 126 18 O 1S -0.01116 -0.02495 0.02562 -0.00807 -0.00432 127 2S -0.20870 -0.36560 0.30815 -0.10243 -0.00573 128 2PX -0.00669 -0.02731 -0.04505 0.00523 -0.02902 129 2PY 0.02178 -0.02696 -0.05009 0.00545 0.03766 130 2PZ 0.01766 -0.01430 -0.04655 0.00651 -0.04535 131 3S 0.73822 1.22325 -1.17096 0.46612 0.14118 132 3PX 0.07005 0.01732 -0.01327 0.09004 0.00335 133 3PY 0.01167 0.38200 -0.16765 0.03762 0.01420 134 3PZ -0.10679 0.05561 0.26242 -0.08065 0.13661 135 4XX -0.02141 -0.07620 0.07608 -0.00467 -0.12426 136 4YY -0.09766 -0.13759 0.23735 -0.04821 -0.00324 137 4ZZ -0.01849 -0.03023 -0.11708 -0.01203 0.13898 138 4XY -0.04187 0.04057 0.16064 0.00214 0.08510 139 4XZ 0.01879 0.11764 -0.15204 0.01492 0.07324 140 4YZ 0.04696 0.02196 0.05538 0.01834 0.08345 141 19 O 1S 0.01115 -0.02493 0.02561 0.00808 -0.00435 142 2S 0.20886 -0.36511 0.30813 0.10266 -0.00571 143 2PX 0.00675 -0.02727 -0.04501 -0.00524 -0.02904 144 2PY 0.02169 0.02698 0.05002 0.00546 -0.03806 145 2PZ -0.01761 -0.01434 -0.04655 -0.00651 -0.04520 146 3S -0.73840 1.22169 -1.17061 -0.46686 0.14145 147 3PX -0.06980 0.01711 -0.01334 -0.09009 0.00317 148 3PY 0.01199 -0.38199 0.16764 0.03775 -0.01370 149 3PZ 0.10636 0.05581 0.26246 0.08077 0.13629 150 4XX 0.02143 -0.07609 0.07621 0.00471 -0.12406 151 4YY 0.09761 -0.13745 0.23722 0.04835 -0.00404 152 4ZZ 0.01859 -0.03020 -0.11712 0.01197 0.13944 153 4XY -0.04177 -0.04068 -0.16057 0.00204 -0.08460 154 4XZ -0.01870 0.11757 -0.15212 -0.01498 0.07292 155 4YZ 0.04702 -0.02185 -0.05539 0.01833 -0.08347 156 20 C 1S 0.03855 0.00800 0.00716 -0.00381 0.01154 157 2S 0.55627 0.11312 0.08802 0.02312 0.31133 158 2PX 0.15495 0.00039 -0.10888 0.03029 -0.05035 159 2PY 0.04913 -0.05794 -0.01456 0.00055 0.03006 160 2PZ -0.05751 0.03550 -0.01151 -0.02129 0.14155 161 3S -1.88180 -0.22054 0.24324 0.10249 -0.43575 162 3PX -1.14385 0.09394 -0.03548 -0.33229 0.02899 163 3PY 0.39711 0.13732 0.36981 0.07290 -0.07473 164 3PZ 0.78125 -0.27998 -0.07484 0.45495 -0.11298 165 4XX 0.01419 -0.04514 -0.14413 0.00168 -0.14884 166 4YY -0.00745 0.00740 0.06348 -0.00628 0.10875 167 4ZZ 0.01669 0.04899 0.06605 -0.00307 -0.00819 168 4XY -0.03392 -0.02102 -0.21695 -0.02320 -0.11805 169 4XZ -0.01687 -0.00116 -0.15229 -0.01282 0.13643 170 4YZ -0.13585 -0.00450 0.00241 -0.03477 0.18388 171 21 H 1S 0.25707 -0.02437 -0.12276 0.04780 0.19795 172 2S 0.50263 -0.15814 -0.11330 0.14894 -0.00192 173 22 C 1S -0.03852 0.00792 0.00717 0.00383 0.01154 174 2S -0.55573 0.11190 0.08813 -0.02296 0.31141 175 2PX -0.15477 0.00003 -0.10883 -0.03039 -0.05042 176 2PY 0.04910 0.05801 0.01449 0.00058 -0.03043 177 2PZ 0.05749 0.03562 -0.01150 0.02132 0.14160 178 3S 1.88031 -0.21633 0.24279 -0.10262 -0.43692 179 3PX 1.14365 0.09639 -0.03579 0.33228 0.02875 180 3PY 0.39771 -0.13628 -0.36987 0.07269 0.07345 181 3PZ -0.78089 -0.28142 -0.07451 -0.45490 -0.11405 182 4XX -0.01407 -0.04513 -0.14401 -0.00171 -0.14893 183 4YY 0.00742 0.00741 0.06346 0.00633 0.10869 184 4ZZ -0.01677 0.04895 0.06597 0.00308 -0.00801 185 4XY -0.03425 0.02090 0.21693 -0.02312 0.11761 186 4XZ 0.01709 -0.00114 -0.15230 0.01283 0.13622 187 4YZ -0.13597 0.00420 -0.00228 -0.03493 -0.18370 188 23 H 1S -0.25681 -0.02489 -0.12267 -0.04772 0.19738 189 2S -0.50191 -0.15909 -0.11312 -0.14891 -0.00235 136 137 138 139 140 V V V V V Eigenvalues -- 1.89385 1.89862 1.94416 1.96129 1.96314 1 1 C 1S 0.00689 0.00071 -0.00371 0.03407 0.00104 2 2S 0.12300 -0.05017 -0.03645 0.51698 0.26634 3 2PX 0.02204 -0.00840 0.01686 -0.02771 0.01681 4 2PY 0.07391 0.02305 0.07913 0.13156 0.09224 5 2PZ 0.01209 -0.03465 0.09711 -0.04056 0.05906 6 3S -0.37260 -0.19552 0.29749 -1.65210 -0.42761 7 3PX -0.07956 0.02836 -0.11708 0.03680 -0.05242 8 3PY -0.10486 -0.38778 0.24217 0.20800 -0.16696 9 3PZ -0.15635 -0.23056 -0.29346 0.07670 -0.09656 10 4XX -0.01802 -0.15286 0.04384 0.08360 -0.01371 11 4YY -0.14076 -0.01504 -0.08292 -0.40767 0.04753 12 4ZZ 0.14402 0.12059 0.10754 0.26819 -0.00702 13 4XY -0.05853 0.00324 -0.18581 -0.09332 -0.06567 14 4XZ 0.02770 -0.17927 0.06303 -0.07117 0.10241 15 4YZ 0.01871 -0.02776 -0.23078 -0.09972 -0.08692 16 2 H 1S 0.13203 -0.03167 0.14725 0.55446 -0.00108 17 2S -0.04512 -0.15030 0.05661 0.11578 -0.02082 18 3 C 1S 0.00170 -0.00993 0.00565 0.00071 -0.00325 19 2S -0.04972 -0.28381 -0.13721 0.03640 -0.01373 20 2PX -0.01323 0.01643 0.02074 -0.00780 -0.03710 21 2PY 0.06311 -0.08952 -0.09786 0.19497 -0.05727 22 2PZ 0.03477 0.03385 -0.00287 0.02760 0.00997 23 3S 0.19685 0.52908 0.03981 -0.06032 0.21597 24 3PX 0.09071 0.09392 -0.01471 0.20066 0.02521 25 3PY -0.13301 0.10848 0.09121 -0.47232 0.01544 26 3PZ -0.14682 -0.28892 0.10638 -0.43161 -0.00235 27 4XX 0.04627 -0.21391 0.06206 0.09632 -0.03090 28 4YY -0.00588 0.18711 0.21746 0.04635 0.08733 29 4ZZ -0.05698 -0.05054 -0.26782 -0.16861 -0.06774 30 4XY -0.04488 -0.09946 -0.00840 -0.04618 0.10055 31 4XZ -0.04243 -0.11163 0.00058 0.01529 -0.01822 32 4YZ 0.05706 0.08731 -0.07479 0.17616 -0.17958 33 4 C 1S -0.00161 -0.00994 0.00565 -0.00068 -0.00325 34 2S 0.05186 -0.28337 -0.13730 -0.03664 -0.01380 35 2PX 0.01318 0.01658 0.02069 0.00801 -0.03704 36 2PY 0.06247 0.08991 0.09747 0.19499 0.05793 37 2PZ -0.03513 0.03354 -0.00275 -0.02769 0.00981 38 3S -0.20131 0.52759 0.04028 0.05969 0.21598 39 3PX -0.09142 0.09312 -0.01411 -0.20096 0.02430 40 3PY -0.13234 -0.10950 -0.09022 -0.47233 -0.01690 41 3PZ 0.14921 -0.28764 0.10509 0.43204 -0.00063 42 4XX -0.04431 -0.21429 0.06226 -0.09608 -0.03123 43 4YY 0.00463 0.18716 0.21752 -0.04604 0.08730 44 4ZZ 0.05693 -0.05009 -0.26815 0.16813 -0.06730 45 4XY -0.04550 0.09917 0.00859 -0.04583 -0.10071 46 4XZ 0.04351 -0.11131 0.00048 -0.01504 -0.01822 47 4YZ 0.05766 -0.08696 0.07431 0.17589 0.18009 48 5 C 1S -0.00690 0.00065 -0.00363 -0.03408 0.00093 49 2S -0.12272 -0.05128 -0.03496 -0.51781 0.26464 50 2PX -0.02190 -0.00853 0.01683 0.02762 0.01682 51 2PY 0.07400 -0.02248 -0.07943 0.13166 -0.09177 52 2PZ -0.01175 -0.03466 0.09698 0.04059 0.05922 53 3S 0.37437 -0.19233 0.29300 1.65403 -0.42198 54 3PX 0.07894 0.02879 -0.11721 -0.03649 -0.05219 55 3PY -0.10823 0.38686 -0.24235 0.20686 0.16744 56 3PZ 0.15804 -0.22986 -0.29318 -0.07699 -0.09681 57 4XX 0.01941 -0.15297 0.04392 -0.08329 -0.01392 58 4YY 0.14064 -0.01392 -0.08366 0.40724 0.04891 59 4ZZ -0.14480 0.11971 0.10806 -0.26800 -0.00801 60 4XY -0.05819 -0.00360 0.18610 -0.09320 0.06529 61 4XZ -0.02617 -0.17948 0.06295 0.07085 0.10262 62 4YZ 0.01871 0.02817 0.23088 -0.09975 0.08658 63 6 H 1S -0.13149 -0.03269 0.14840 -0.55406 -0.00289 64 2S 0.04642 -0.14999 0.05690 -0.11552 -0.02113 65 7 C 1S -0.00291 0.02387 0.02059 0.00055 -0.00896 66 2S 0.04942 -0.16044 -0.09717 -0.02465 -0.04221 67 2PX -0.04467 0.03732 0.00154 -0.02431 0.00020 68 2PY 0.02944 -0.10539 -0.08821 0.11230 -0.03833 69 2PZ 0.01588 0.00930 0.00754 -0.02562 0.02966 70 3S 0.04239 -0.15529 -0.25127 0.14398 0.21435 71 3PX 0.31810 -0.04758 0.27302 0.24398 0.00546 72 3PY -0.04753 0.28941 0.12933 -0.58834 0.00509 73 3PZ 0.16276 0.12679 0.10492 0.25048 0.03884 74 4XX 0.01888 -0.18402 -0.13971 0.01111 0.01547 75 4YY 0.02007 0.29146 0.29801 0.02076 0.00648 76 4ZZ -0.04897 -0.09715 -0.13172 -0.05060 -0.02372 77 4XY 0.13304 -0.06316 -0.10190 0.23540 -0.08912 78 4XZ 0.07687 -0.17931 0.04128 0.11221 0.11861 79 4YZ -0.00109 -0.14303 -0.21562 -0.17710 0.00914 80 8 H 1S 0.06409 0.23229 0.24524 0.08387 -0.03513 81 2S 0.02714 0.02889 0.01324 -0.05769 -0.00056 82 9 H 1S -0.07139 0.14636 -0.02365 -0.07516 -0.11057 83 2S -0.11790 0.00922 -0.08272 -0.23751 0.00234 84 10 C 1S 0.00273 0.02390 0.02059 -0.00046 -0.00896 85 2S -0.04840 -0.16077 -0.09700 0.02446 -0.04216 86 2PX 0.04447 0.03761 0.00133 0.02433 0.00034 87 2PY 0.02864 0.10562 0.08797 0.11241 0.03873 88 2PZ -0.01595 0.00903 0.00752 0.02542 0.02971 89 3S -0.04096 -0.15600 -0.25082 -0.14534 0.21364 90 3PX -0.31762 -0.04912 0.27403 -0.24362 0.00434 91 3PY -0.04526 -0.28978 -0.12794 -0.58882 -0.00706 92 3PZ -0.16358 0.12655 0.10568 -0.25024 0.03772 93 4XX -0.01743 -0.18414 -0.13969 -0.01156 0.01543 94 4YY -0.02223 0.29140 0.29827 -0.02012 0.00638 95 4ZZ 0.04966 -0.09690 -0.13205 0.05049 -0.02351 96 4XY 0.13261 0.06397 0.10128 0.23504 0.09003 97 4XZ -0.07531 -0.17999 0.04159 -0.11268 0.11813 98 4YZ -0.00194 0.14271 0.21568 -0.17675 -0.00967 99 11 H 1S -0.06577 0.23208 0.24544 -0.08326 -0.03548 100 2S -0.02741 0.02904 0.01321 0.05769 -0.00039 101 12 H 1S 0.07002 0.14673 -0.02389 0.07568 -0.11021 102 2S 0.11782 0.00983 -0.08341 0.23736 0.00325 103 13 H 1S 0.04336 0.07900 0.02831 0.20816 -0.13234 104 2S -0.01316 0.02462 -0.03726 -0.00002 0.01462 105 14 H 1S -0.04365 0.07868 0.02870 -0.20767 -0.13309 106 2S 0.01296 0.02464 -0.03717 -0.00016 0.01452 107 15 C 1S 0.00001 -0.00265 0.00999 0.00001 -0.01280 108 2S -0.00014 0.03867 0.06293 0.00006 -0.03915 109 2PX 0.00004 -0.02464 -0.01163 -0.00006 0.06458 110 2PY 0.09370 0.00035 -0.00009 0.08848 0.00019 111 2PZ -0.00009 0.01385 0.01101 -0.00012 0.09068 112 3S 0.00047 -0.16727 -0.44731 -0.00045 0.36491 113 3PX -0.00045 0.06056 -0.28182 -0.00084 0.37931 114 3PY 0.20594 0.00071 0.00003 -0.06798 -0.00005 115 3PZ -0.00014 -0.11124 -0.10811 -0.00158 0.89924 116 4XX -0.00054 0.25377 -0.15211 0.00007 -0.17911 117 4YY 0.00061 -0.26724 0.14208 0.00022 -0.08512 118 4ZZ -0.00008 0.01520 -0.00083 -0.00035 0.29425 119 4XY 0.06651 0.00016 0.00019 -0.18828 -0.00033 120 4XZ 0.00047 -0.10358 0.10381 0.00063 -0.29816 121 4YZ -0.03542 -0.00014 -0.00002 0.06406 0.00008 122 16 H 1S -0.00013 -0.06185 0.01127 -0.00069 0.37872 123 2S -0.00026 0.03674 -0.07677 -0.00046 0.20254 124 17 H 1S 0.00022 -0.00828 0.10166 0.00083 -0.54687 125 2S -0.00015 0.08923 0.07088 0.00045 -0.25218 126 18 O 1S -0.01321 0.00772 -0.01628 0.01389 0.01132 127 2S 0.01155 0.00653 -0.19176 -0.01391 -0.00659 128 2PX 0.03056 -0.01854 -0.01160 0.07726 -0.05622 129 2PY 0.18862 -0.00326 -0.01979 -0.12005 -0.02898 130 2PZ 0.06670 0.03460 -0.05025 -0.06787 0.19153 131 3S 0.17852 -0.11980 0.70888 -0.23208 -0.20616 132 3PX -0.12909 -0.18196 0.17146 -0.19939 -0.04810 133 3PY -0.24993 0.00719 0.20177 0.15553 -0.02092 134 3PZ -0.13375 0.05637 0.06218 0.13269 -0.42173 135 4XX 0.14425 -0.04531 -0.00554 -0.04876 0.08421 136 4YY -0.43046 0.00183 -0.05040 0.20212 -0.01628 137 4ZZ 0.21852 0.07950 -0.07600 -0.09324 -0.04035 138 4XY -0.32697 0.04665 0.00943 0.02984 -0.05370 139 4XZ -0.18690 0.00794 0.01114 0.04241 0.07513 140 4YZ 0.00794 -0.00878 0.06342 0.00164 -0.37982 141 19 O 1S 0.01314 0.00780 -0.01625 -0.01396 0.01128 142 2S -0.01170 0.00635 -0.19162 0.01400 -0.00641 143 2PX -0.03048 -0.01876 -0.01141 -0.07705 -0.05654 144 2PY 0.18850 0.00453 0.01999 -0.12020 0.02861 145 2PZ -0.06711 0.03418 -0.05037 0.06706 0.19171 146 3S -0.17697 -0.12044 0.70797 0.23323 -0.20591 147 3PX 0.13046 -0.18088 0.17084 0.19993 -0.04733 148 3PY -0.24997 -0.00897 -0.20195 0.15530 0.02146 149 3PZ 0.13382 0.05713 0.06247 -0.13115 -0.42198 150 4XX -0.14421 -0.04638 -0.00552 0.04853 0.08438 151 4YY 0.43046 0.00475 -0.05002 -0.20204 -0.01683 152 4ZZ -0.21884 0.07804 -0.07622 0.09321 -0.04008 153 4XY -0.32683 -0.04898 -0.00942 0.02960 0.05358 154 4XZ 0.18693 0.00927 0.01114 -0.04249 0.07511 155 4YZ 0.00755 0.00881 -0.06340 0.00033 0.37979 156 20 C 1S -0.00195 0.00905 -0.00044 0.01891 -0.00033 157 2S -0.06740 -0.02353 0.08836 0.27991 0.05781 158 2PX -0.02165 -0.09242 0.06282 0.10898 0.04413 159 2PY 0.21524 -0.01307 0.01750 0.00069 -0.14016 160 2PZ -0.00055 0.11511 -0.06968 0.02103 0.00754 161 3S -0.34161 0.08465 -0.25297 -0.78382 0.00212 162 3PX -0.11917 0.01310 0.01139 -0.28529 -0.02503 163 3PY 0.57879 0.03245 0.00647 -0.25642 0.18628 164 3PZ -0.38939 0.08000 -0.28896 -0.08763 0.06534 165 4XX -0.01557 0.02778 -0.10354 -0.01026 0.03512 166 4YY -0.05890 0.03340 0.07666 -0.02745 -0.23800 167 4ZZ 0.08212 -0.03739 -0.01124 -0.00574 0.24230 168 4XY 0.24213 -0.13920 0.06232 -0.11322 -0.13611 169 4XZ -0.11538 0.08054 -0.17366 -0.03559 -0.04647 170 4YZ -0.10823 0.32006 -0.29378 -0.03521 0.11991 171 21 H 1S -0.30712 0.28759 -0.29200 0.17478 0.05362 172 2S -0.18520 -0.11224 0.03161 0.08589 -0.04353 173 22 C 1S 0.00192 0.00904 -0.00038 -0.01891 -0.00038 174 2S 0.06819 -0.02315 0.08932 -0.27977 0.05708 175 2PX 0.02221 -0.09226 0.06311 -0.10907 0.04379 176 2PY 0.21501 0.01460 -0.01759 0.00020 0.14026 177 2PZ 0.00003 0.11510 -0.06963 -0.02123 0.00751 178 3S 0.33994 0.08794 -0.25639 0.78356 0.00433 179 3PX 0.11899 0.01345 0.01080 0.28546 -0.02393 180 3PY 0.57932 -0.02821 -0.00645 -0.25612 -0.18689 181 3PZ 0.38849 0.08309 -0.28920 0.08684 0.06561 182 4XX 0.01503 0.02786 -0.10357 0.00983 0.03510 183 4YY 0.05901 0.03385 0.07656 0.02836 -0.23786 184 4ZZ -0.08198 -0.03797 -0.01123 0.00506 0.24232 185 4XY 0.24132 0.14086 -0.06206 -0.11393 0.13583 186 4XZ 0.11505 0.08132 -0.17376 0.03552 -0.04633 187 4YZ -0.10630 -0.32085 0.29396 -0.03401 -0.12009 188 23 H 1S 0.30550 0.28974 -0.29163 -0.17584 0.05323 189 2S 0.18604 -0.11084 0.03192 -0.08572 -0.04375 141 142 143 144 145 V V V V V Eigenvalues -- 1.98887 2.01320 2.01547 2.02323 2.05931 1 1 C 1S 0.00056 0.01470 0.00639 0.00009 0.00459 2 2S 0.18398 0.46086 -0.19135 -0.51365 0.22253 3 2PX 0.04839 -0.06328 -0.13167 0.00093 -0.08249 4 2PY 0.06260 0.08425 -0.04404 -0.17134 0.04161 5 2PZ -0.07032 0.05211 0.12488 -0.05488 0.09143 6 3S -0.44440 -1.02448 0.65090 0.77294 -0.39376 7 3PX -0.18246 0.21133 0.51853 0.00119 0.05751 8 3PY -0.10501 -0.39330 0.61581 0.63566 -0.20485 9 3PZ -0.04658 0.00672 -0.13099 0.17932 -0.02590 10 4XX -0.04962 0.01113 0.16395 0.04164 -0.02337 11 4YY -0.07477 0.08714 -0.13751 -0.07793 0.10040 12 4ZZ 0.09555 -0.10947 -0.00892 0.04570 -0.08271 13 4XY -0.17728 0.05802 0.26658 -0.04080 -0.03972 14 4XZ 0.08124 -0.05810 -0.16291 -0.13528 -0.05226 15 4YZ 0.01990 -0.03139 -0.12963 0.06057 -0.09203 16 2 H 1S 0.10064 -0.03125 0.15721 0.11897 -0.04973 17 2S -0.03339 -0.01737 0.14271 0.11898 -0.03522 18 3 C 1S -0.00521 -0.00920 0.01016 0.01045 0.00454 19 2S -0.16819 -0.05776 0.45301 0.05740 0.13683 20 2PX -0.02969 0.00698 0.03148 0.05752 0.02366 21 2PY 0.01959 -0.05028 0.08734 0.13751 0.01518 22 2PZ 0.06795 0.00374 -0.12948 -0.01380 -0.02536 23 3S 0.57513 0.51942 -1.60827 -0.49896 0.01996 24 3PX 0.16732 -0.06133 -0.23843 -0.05994 -0.04227 25 3PY 0.11765 -0.02012 -0.72134 -0.12807 -0.02169 26 3PZ -0.43408 -0.10941 0.72324 0.11141 0.06516 27 4XX 0.01749 -0.04556 0.01122 0.14838 0.13775 28 4YY -0.03040 0.03412 0.09966 -0.15847 -0.07042 29 4ZZ -0.00107 0.00313 -0.12513 0.04437 -0.03690 30 4XY -0.07739 0.07168 0.07125 -0.17760 0.00410 31 4XZ -0.00842 -0.01150 0.02998 0.10606 -0.00927 32 4YZ 0.00835 -0.22229 0.09631 0.31508 -0.15624 33 4 C 1S 0.00522 -0.00912 -0.01023 0.01045 0.00454 34 2S 0.16824 -0.05436 -0.45321 0.05707 0.13694 35 2PX 0.02963 0.00724 -0.03146 0.05748 0.02364 36 2PY 0.01963 0.04958 0.08778 -0.13742 -0.01518 37 2PZ -0.06793 0.00273 0.12944 -0.01366 -0.02539 38 3S -0.57562 0.50734 1.61189 -0.49757 0.01954 39 3PX -0.16719 -0.06317 0.23791 -0.05982 -0.04230 40 3PY 0.11764 0.02560 -0.72155 0.12778 0.02160 41 3PZ 0.43436 -0.10402 -0.72384 0.11093 0.06536 42 4XX -0.01744 -0.04546 -0.01151 0.14838 0.13769 43 4YY 0.03061 0.03500 -0.09942 -0.15877 -0.07034 44 4ZZ 0.00082 0.00206 0.12512 0.04467 -0.03693 45 4XY -0.07746 -0.07217 0.07058 0.17756 -0.00415 46 4XZ 0.00840 -0.01112 -0.03002 0.10580 -0.00921 47 4YZ 0.00844 0.22153 0.09818 -0.31499 0.15629 48 5 C 1S -0.00060 0.01476 -0.00629 0.00012 0.00458 49 2S -0.18437 0.45958 0.19502 -0.51312 0.22239 50 2PX -0.04830 -0.06420 0.13122 0.00093 -0.08246 51 2PY 0.06252 -0.08396 -0.04481 0.17134 -0.04157 52 2PZ 0.07044 0.05305 -0.12447 -0.05501 0.09145 53 3S 0.44605 -1.02005 -0.65865 0.77101 -0.39321 54 3PX 0.18214 0.21510 -0.51711 0.00100 0.05751 55 3PY -0.10526 0.38863 0.61929 -0.63484 0.20472 56 3PZ 0.04611 0.00572 0.13093 0.17980 -0.02579 57 4XX 0.04971 0.01239 -0.16380 0.04138 -0.02331 58 4YY 0.07464 0.08600 0.13810 -0.07772 0.10042 59 4ZZ -0.09543 -0.10946 0.00807 0.04571 -0.08277 60 4XY -0.17726 -0.05992 0.26619 0.04078 0.03968 61 4XZ -0.08098 -0.05920 0.16261 -0.13537 -0.05222 62 4YZ 0.01993 0.03237 -0.12946 -0.06073 0.09199 63 6 H 1S -0.10065 -0.02992 -0.15763 0.11881 -0.04977 64 2S 0.03333 -0.01627 -0.14293 0.11899 -0.03523 65 7 C 1S 0.00110 0.00129 0.01904 0.01321 -0.00750 66 2S 0.28282 -0.11255 -0.29361 -0.03673 -0.18269 67 2PX -0.10860 -0.05671 0.18709 0.06087 0.01918 68 2PY 0.01492 -0.06390 0.02644 0.03829 -0.05958 69 2PZ 0.04216 -0.01718 -0.10362 -0.02978 -0.00706 70 3S -0.41235 0.30748 -0.32922 -0.27596 0.28722 71 3PX 0.47225 -0.09921 -0.56370 0.00250 -0.15062 72 3PY -0.23154 0.07781 -0.01817 -0.06358 0.08685 73 3PZ 0.19397 0.08691 -0.35581 -0.03662 0.13944 74 4XX -0.00105 -0.11613 -0.02672 0.07202 0.02105 75 4YY 0.04600 0.12652 -0.08900 0.02642 0.04543 76 4ZZ -0.07371 -0.01332 0.14659 -0.06929 -0.07503 77 4XY 0.10749 0.04996 -0.12024 0.09328 0.00928 78 4XZ 0.13530 -0.10697 -0.22222 -0.12241 -0.09143 79 4YZ 0.04305 0.10152 -0.21994 -0.13393 -0.02456 80 8 H 1S 0.07771 -0.02759 -0.01527 0.12869 0.04175 81 2S 0.10566 -0.02490 -0.16148 -0.00544 0.01923 82 9 H 1S -0.07564 0.12304 0.18252 0.04329 0.00680 83 2S -0.14407 -0.06850 0.17530 0.03237 0.00140 84 10 C 1S -0.00109 0.00143 -0.01905 0.01317 -0.00750 85 2S -0.28265 -0.11478 0.29273 -0.03688 -0.18268 86 2PX 0.10865 -0.05536 -0.18748 0.06075 0.01921 87 2PY 0.01486 0.06368 0.02698 -0.03831 0.05960 88 2PZ -0.04217 -0.01796 0.10355 -0.02972 -0.00708 89 3S 0.41168 0.30534 0.33189 -0.27426 0.28703 90 3PX -0.47202 -0.10321 0.56295 0.00258 -0.15078 91 3PY -0.23172 -0.07743 -0.01862 0.06332 -0.08676 92 3PZ -0.19399 0.08443 0.35651 -0.03610 0.13925 93 4XX 0.00104 -0.11635 0.02613 0.07204 0.02102 94 4YY -0.04603 0.12577 0.08962 0.02659 0.04541 95 4ZZ 0.07376 -0.01211 -0.14664 -0.06949 -0.07498 96 4XY 0.10751 -0.04916 -0.12032 -0.09347 -0.00924 97 4XZ -0.13503 -0.10849 0.22153 -0.12237 -0.09144 98 4YZ 0.04316 -0.09999 -0.22089 0.13373 0.02455 99 11 H 1S -0.07773 -0.02771 0.01502 0.12866 0.04170 100 2S -0.10560 -0.02621 0.16129 -0.00537 0.01916 101 12 H 1S 0.07550 0.12429 -0.18183 0.04313 0.00684 102 2S 0.14416 -0.06731 -0.17577 0.03218 0.00152 103 13 H 1S 0.04980 -0.17307 0.03503 0.27084 -0.08777 104 2S 0.11079 -0.01283 -0.22741 -0.09442 0.00310 105 14 H 1S -0.04983 -0.17273 -0.03641 0.27067 -0.08775 106 2S -0.11074 -0.01460 0.22743 -0.09433 0.00309 107 15 C 1S 0.00008 -0.03835 -0.00009 -0.03347 -0.02131 108 2S 0.00019 -0.27238 -0.00089 -0.17304 0.06535 109 2PX -0.00020 0.05830 0.00009 0.05641 0.11807 110 2PY -0.28692 0.00033 -0.18118 -0.00029 -0.00012 111 2PZ 0.00002 0.04168 0.00016 0.00975 -0.13650 112 3S -0.00208 1.26243 0.00342 1.06924 0.80228 113 3PX -0.00012 0.21517 0.00085 0.16398 -0.28735 114 3PY 0.17165 -0.00010 0.08609 0.00016 -0.00001 115 3PZ 0.00028 -0.43257 -0.00138 0.27252 -0.56980 116 4XX 0.00010 0.11803 0.00051 -0.10889 0.06159 117 4YY 0.00030 -0.21977 -0.00057 -0.20122 0.03702 118 4ZZ -0.00036 0.10064 0.00006 0.36473 -0.07715 119 4XY 0.59532 -0.00055 0.32246 0.00062 0.00014 120 4XZ -0.00021 -0.01960 -0.00028 0.07369 0.43849 121 4YZ -0.23752 0.00025 -0.14662 -0.00021 -0.00008 122 16 H 1S 0.00046 -0.22404 -0.00047 -0.12424 -0.51852 123 2S 0.00023 -0.19378 -0.00053 0.00226 -0.20137 124 17 H 1S 0.00041 -0.13938 -0.00023 -0.42761 0.21750 125 2S 0.00007 0.04249 0.00018 -0.14251 0.01800 126 18 O 1S -0.02358 -0.00460 0.00007 -0.00240 0.02093 127 2S 0.03988 0.48852 0.33322 0.23091 0.15452 128 2PX -0.22158 0.13727 -0.07786 -0.06059 -0.18405 129 2PY 0.16806 0.09178 0.17468 0.04793 0.01819 130 2PZ 0.10049 -0.13854 -0.00982 0.03916 0.00362 131 3S 0.44448 -0.91780 -0.90334 -0.42095 -0.64838 132 3PX 0.39435 -0.09958 -0.04991 0.16854 0.32940 133 3PY -0.06703 -0.19082 -0.30057 -0.08329 -0.22360 134 3PZ -0.17567 0.18675 0.09321 -0.13825 0.14605 135 4XX -0.02046 0.00861 0.06581 0.02137 -0.03513 136 4YY -0.09006 0.17700 -0.00795 0.08627 0.05411 137 4ZZ 0.07286 -0.00098 0.09470 -0.03866 0.08657 138 4XY 0.25557 0.04630 0.05306 0.08024 0.16883 139 4XZ 0.08343 0.17456 0.04047 0.09928 -0.10860 140 4YZ -0.06849 -0.01595 -0.04341 -0.16710 0.14125 141 19 O 1S 0.02357 -0.00456 -0.00009 -0.00235 0.02092 142 2S -0.04133 0.49042 -0.33050 0.23067 0.15427 143 2PX 0.22155 0.13704 0.07889 -0.06018 -0.18390 144 2PY 0.16830 -0.09257 0.17417 -0.04744 -0.01808 145 2PZ -0.10035 -0.13879 0.00897 0.03898 0.00356 146 3S -0.44133 -0.92398 0.89812 -0.42145 -0.64761 147 3PX -0.39449 -0.10036 0.04891 0.16778 0.32925 148 3PY -0.06782 0.19252 -0.29947 0.08290 0.22332 149 3PZ 0.17549 0.18767 -0.09214 -0.13790 0.14609 150 4XX 0.02050 0.00907 -0.06578 0.02134 -0.03523 151 4YY 0.08962 0.17715 0.00898 0.08656 0.05413 152 4ZZ -0.07295 -0.00061 -0.09463 -0.03893 0.08652 153 4XY 0.25589 -0.04630 0.05302 -0.07993 -0.16867 154 4XZ -0.08367 0.17468 -0.03945 0.09912 -0.10860 155 4YZ -0.06861 0.01612 -0.04335 0.16701 -0.14135 156 20 C 1S -0.00013 -0.00263 -0.00345 0.00577 0.00038 157 2S 0.11709 0.10796 0.20820 0.31598 0.13591 158 2PX -0.05770 -0.21836 -0.00526 -0.01668 0.01607 159 2PY -0.07302 0.00708 -0.01013 -0.11358 -0.21794 160 2PZ 0.01367 0.05393 0.08255 0.00526 -0.01439 161 3S 0.27079 0.48268 -0.85791 -0.16046 0.05156 162 3PX -0.32229 0.42298 0.55427 0.05472 -0.10773 163 3PY -0.12762 0.39821 0.40031 0.35948 0.23057 164 3PZ 0.56446 -0.13809 -0.93295 -0.26872 0.14218 165 4XX -0.09348 -0.12221 -0.06557 -0.10498 0.35819 166 4YY 0.08776 0.03086 0.03742 -0.12099 -0.43295 167 4ZZ 0.06292 0.13753 -0.03905 0.21618 0.13671 168 4XY -0.06777 0.09554 0.02866 0.01471 -0.02735 169 4XZ 0.14703 0.36674 -0.15682 -0.07581 -0.04077 170 4YZ 0.04003 -0.18778 0.08368 -0.15054 0.06881 171 21 H 1S 0.15537 -0.25845 -0.15260 -0.24707 0.08948 172 2S 0.16060 -0.21086 -0.30090 -0.08199 -0.01829 173 22 C 1S 0.00016 -0.00264 0.00343 0.00582 0.00037 174 2S -0.11727 0.10927 -0.20790 0.31639 0.13548 175 2PX 0.05809 -0.21831 0.00387 -0.01649 0.01612 176 2PY -0.07318 -0.00712 -0.01031 0.11347 0.21791 177 2PZ -0.01371 0.05446 -0.08216 0.00525 -0.01445 178 3S -0.27214 0.47636 0.86097 -0.16289 0.05293 179 3PX 0.32170 0.42689 -0.55150 0.05466 -0.10808 180 3PY -0.12656 -0.40099 0.39835 -0.35983 -0.23006 181 3PZ -0.56420 -0.14465 0.93235 -0.26906 0.14245 182 4XX 0.09356 -0.12252 0.06485 -0.10487 0.35834 183 4YY -0.08745 0.03095 -0.03713 -0.12117 -0.43302 184 4ZZ -0.06341 0.13726 0.03982 0.21617 0.13664 185 4XY -0.06755 -0.09574 0.02819 -0.01456 0.02725 186 4XZ -0.14729 0.36564 0.15948 -0.07587 -0.04088 187 4YZ 0.03953 0.18735 0.08457 0.15077 -0.06877 188 23 H 1S -0.15463 -0.25948 0.15143 -0.24694 0.08947 189 2S -0.16014 -0.21305 0.29963 -0.08191 -0.01825 146 147 148 149 150 V V V V V Eigenvalues -- 2.07783 2.09878 2.11355 2.18116 2.18365 1 1 C 1S -0.01123 -0.02604 0.00400 0.00993 -0.00947 2 2S -0.18380 -0.37198 -0.02307 0.02865 -0.20563 3 2PX -0.08792 0.08540 -0.05788 -0.05935 0.05179 4 2PY 0.02335 0.05581 -0.03386 -0.01793 -0.04120 5 2PZ 0.17738 0.06335 0.09833 0.07677 -0.08033 6 3S 0.92274 1.45775 -0.02985 -0.21122 0.36466 7 3PX 0.21525 -0.33211 -0.21377 0.09984 -0.12161 8 3PY 0.52855 0.37077 -0.22138 -0.00190 0.18626 9 3PZ 0.11613 -0.31023 -0.10696 -0.15598 0.08661 10 4XX 0.35904 0.22511 -0.07092 0.01294 -0.09754 11 4YY -0.18764 -0.14118 0.13499 -0.02331 0.01637 12 4ZZ -0.09854 -0.00954 -0.08607 0.01731 0.09519 13 4XY 0.17904 -0.11058 -0.08073 0.05833 -0.12978 14 4XZ -0.04874 0.24318 -0.06876 0.04766 0.00499 15 4YZ 0.06572 -0.28370 -0.07433 -0.05136 -0.06182 16 2 H 1S 0.11442 0.05355 -0.14759 0.02674 0.01551 17 2S 0.15981 -0.08833 -0.08742 0.03768 0.01562 18 3 C 1S 0.02663 0.00196 0.00623 0.01265 -0.00513 19 2S 0.33942 0.27227 0.33450 0.21641 -0.22557 20 2PX 0.00510 0.02687 0.01679 0.00049 0.01293 21 2PY 0.08329 0.04645 0.14014 0.00370 -0.03807 22 2PZ -0.04520 -0.14358 -0.03898 -0.06411 0.03960 23 3S -0.86952 -0.87637 -0.15084 -0.61039 -0.04624 24 3PX -0.17063 -0.03725 0.03076 -0.03790 0.03177 25 3PY -0.02440 -0.07558 -0.18880 -0.36764 0.16035 26 3PZ 0.54208 0.35460 0.12210 0.18222 -0.16501 27 4XX 0.23686 0.08410 0.23574 0.01537 -0.00673 28 4YY -0.02868 0.10280 -0.29340 0.02133 0.03622 29 4ZZ -0.17611 -0.13762 0.10167 -0.02581 -0.01737 30 4XY -0.00481 -0.06081 -0.03397 -0.08823 -0.07740 31 4XZ 0.20490 0.23158 -0.11735 0.01852 0.08794 32 4YZ -0.11654 -0.04118 -0.09886 -0.01557 0.15289 33 4 C 1S 0.02663 -0.00196 0.00623 -0.01256 -0.00536 34 2S 0.33952 -0.27214 0.33476 -0.21225 -0.22934 35 2PX 0.00508 -0.02688 0.01679 -0.00070 0.01295 36 2PY -0.08340 0.04649 -0.14017 0.00299 0.03815 37 2PZ -0.04517 0.14355 -0.03912 0.06334 0.04070 38 3S -0.86998 0.87677 -0.15119 0.61110 -0.03612 39 3PX -0.17058 0.03723 0.03069 0.03721 0.03219 40 3PY 0.02497 -0.07567 0.18901 -0.36470 -0.16690 41 3PZ 0.54200 -0.35473 0.12239 -0.17912 -0.16765 42 4XX 0.23690 -0.08416 0.23587 -0.01522 -0.00699 43 4YY -0.02863 -0.10290 -0.29327 -0.02206 0.03577 44 4ZZ -0.17625 0.13779 0.10146 0.02618 -0.01685 45 4XY 0.00483 -0.06105 0.03387 -0.08959 0.07580 46 4XZ 0.20499 -0.23157 -0.11729 -0.02003 0.08763 47 4YZ 0.11633 -0.04082 0.09903 -0.01285 -0.15314 48 5 C 1S -0.01122 0.02605 0.00400 -0.00974 -0.00967 49 2S -0.18354 0.37252 -0.02310 -0.02493 -0.20650 50 2PX -0.08791 -0.08546 -0.05788 0.05840 0.05285 51 2PY -0.02339 0.05570 0.03383 -0.01865 0.04090 52 2PZ 0.17734 -0.06328 0.09840 -0.07535 -0.08167 53 3S 0.92224 -1.45890 -0.02916 0.20436 0.36979 54 3PX 0.21534 0.33227 -0.21366 -0.09767 -0.12355 55 3PY -0.52881 0.37160 0.22140 0.00144 -0.18689 56 3PZ 0.11633 0.31010 -0.10745 0.15460 0.08948 57 4XX 0.35917 -0.22531 -0.07083 -0.01127 -0.09765 58 4YY -0.18797 0.14122 0.13508 0.02309 0.01676 59 4ZZ -0.09840 0.00965 -0.08618 -0.01900 0.09480 60 4XY -0.17912 -0.11073 0.08075 0.05606 0.13089 61 4XZ -0.04876 -0.24309 -0.06865 -0.04774 0.00422 62 4YZ -0.06571 -0.28368 0.07454 -0.05240 0.06098 63 6 H 1S 0.11478 -0.05372 -0.14769 -0.02703 0.01503 64 2S 0.15985 0.08817 -0.08750 -0.03792 0.01504 65 7 C 1S 0.02149 0.01304 -0.00924 -0.01412 0.00368 66 2S -0.34251 0.04296 -0.06417 -0.29461 0.12355 67 2PX 0.08347 0.04461 -0.00269 0.05949 -0.01151 68 2PY -0.08855 -0.04311 -0.01184 -0.01054 0.03244 69 2PZ -0.11459 -0.02507 0.03432 -0.01129 0.00190 70 3S -0.23121 -0.72788 0.22061 0.72531 -0.15618 71 3PX -0.28081 0.20103 0.15596 -0.30234 0.01647 72 3PY 0.19528 -0.09847 0.03554 0.25872 -0.08793 73 3PZ -0.14625 -0.12895 0.42379 0.00656 -0.19052 74 4XX -0.08170 -0.03362 0.28316 0.01563 -0.23816 75 4YY 0.25276 -0.07670 -0.02932 -0.03478 -0.02238 76 4ZZ -0.09748 0.12698 -0.28101 0.05193 0.25465 77 4XY 0.27454 -0.19856 -0.16373 -0.08765 0.06532 78 4XZ -0.16648 0.11198 -0.19475 -0.05952 0.09750 79 4YZ 0.15365 -0.08842 -0.29402 -0.08397 0.05485 80 8 H 1S -0.03998 -0.01023 0.38502 -0.04650 -0.18815 81 2S -0.01012 0.01249 0.04944 -0.05433 -0.01542 82 9 H 1S 0.31295 -0.06339 -0.25203 -0.03212 0.12798 83 2S 0.07923 0.07992 -0.08668 0.07590 0.01814 84 10 C 1S 0.02151 -0.01306 -0.00922 0.01405 0.00393 85 2S -0.34236 -0.04306 -0.06415 0.29228 0.12876 86 2PX 0.08347 -0.04465 -0.00265 -0.05930 -0.01253 87 2PY 0.08846 -0.04304 0.01192 -0.00993 -0.03261 88 2PZ -0.11465 0.02514 0.03433 0.01128 0.00208 89 3S -0.23184 0.72847 0.22010 -0.72208 -0.16952 90 3PX -0.28091 -0.20115 0.15617 0.30192 0.02194 91 3PY -0.19486 -0.09849 -0.03549 0.25720 0.09250 92 3PZ -0.14624 0.12925 0.42336 -0.00327 -0.19067 93 4XX -0.08174 0.03362 0.28303 -0.01147 -0.23837 94 4YY 0.25261 0.07660 -0.02918 0.03512 -0.02183 95 4ZZ -0.09731 -0.12692 -0.28099 -0.05633 0.25371 96 4XY -0.27469 -0.19857 0.16397 -0.08650 -0.06681 97 4XZ -0.16627 -0.11203 -0.19494 0.05775 0.09875 98 4YZ -0.15370 -0.08855 0.29403 -0.08300 -0.05616 99 11 H 1S -0.03998 0.01022 0.38500 0.04978 -0.18729 100 2S -0.01019 -0.01249 0.04932 0.05453 -0.01442 101 12 H 1S 0.31298 0.06335 -0.25205 0.02988 0.12851 102 2S 0.07925 -0.07997 -0.08656 -0.07625 0.01680 103 13 H 1S 0.05696 0.15335 -0.10683 0.01976 0.17836 104 2S -0.12337 -0.05406 -0.00373 -0.06363 0.03046 105 14 H 1S 0.05709 -0.15358 -0.10682 -0.02294 0.17794 106 2S -0.12342 0.05413 -0.00382 0.06302 0.03148 107 15 C 1S 0.01868 -0.00001 0.00406 0.00027 -0.03081 108 2S 0.03164 -0.00013 -0.22082 0.00381 -0.43010 109 2PX -0.05188 -0.00003 -0.08214 0.00004 0.00027 110 2PY 0.00009 0.03414 0.00008 0.05470 0.00047 111 2PZ 0.01736 -0.00001 0.03872 -0.00005 0.00803 112 3S -0.51525 0.00019 0.03341 -0.00937 1.07759 113 3PX 0.07720 0.00022 0.42142 -0.00577 0.65763 114 3PY -0.00005 -0.09445 -0.00006 0.02368 0.00016 115 3PZ 0.25751 -0.00019 0.06387 0.00386 -0.43053 116 4XX -0.00233 0.00020 0.11666 -0.00337 0.36776 117 4YY 0.11657 0.00004 0.18326 -0.00239 0.27641 118 4ZZ -0.11514 -0.00026 -0.30201 0.00578 -0.64640 119 4XY -0.00019 0.02006 -0.00017 -0.21523 -0.00201 120 4XZ -0.14244 -0.00004 -0.25582 0.00173 -0.20880 121 4YZ 0.00010 0.23821 0.00017 -0.44901 -0.00385 122 16 H 1S 0.22821 -0.00001 0.24627 -0.00040 0.05367 123 2S 0.11574 0.00002 0.09598 0.00054 -0.06372 124 17 H 1S 0.04572 0.00018 0.11335 -0.00286 0.31252 125 2S -0.04622 0.00001 -0.02938 0.00017 -0.02095 126 18 O 1S 0.00550 -0.00815 0.00316 0.02022 0.01589 127 2S -0.23145 -0.33213 -0.12547 -0.13834 -0.13118 128 2PX -0.02399 -0.08169 0.09794 -0.11884 0.04588 129 2PY -0.04998 -0.03860 -0.07333 -0.09738 -0.11865 130 2PZ 0.01676 -0.01086 -0.01536 0.13632 -0.04434 131 3S 0.32658 1.10216 0.16939 -0.59996 0.02973 132 3PX -0.00439 0.45911 -0.08010 -0.11642 0.23594 133 3PY 0.07823 0.17813 0.05983 -0.03170 0.03096 134 3PZ -0.03394 -0.04632 -0.07420 -0.14765 -0.00117 135 4XX 0.09916 -0.04733 0.09355 0.17891 0.19119 136 4YY -0.07671 -0.12075 -0.02464 -0.04083 -0.01830 137 4ZZ -0.07091 0.02970 -0.08829 -0.12947 -0.15213 138 4XY -0.06361 0.01709 -0.07982 -0.13614 0.01632 139 4XZ 0.01974 0.05392 0.03829 -0.16420 0.15300 140 4YZ -0.03511 0.11047 -0.03175 -0.27205 -0.04571 141 19 O 1S 0.00549 0.00817 0.00314 -0.02051 0.01551 142 2S -0.23139 0.33221 -0.12538 0.14083 -0.12883 143 2PX -0.02412 0.08180 0.09781 0.11805 0.04791 144 2PY 0.04985 -0.03854 0.07315 -0.09950 0.11681 145 2PZ 0.01680 0.01078 -0.01533 -0.13557 -0.04673 146 3S 0.32673 -1.10270 0.16950 0.59902 0.04150 147 3PX -0.00416 -0.45928 -0.07982 0.11217 0.23836 148 3PY -0.07815 0.17822 -0.05967 -0.03106 -0.03166 149 3PZ -0.03404 0.04652 -0.07429 0.14760 0.00135 150 4XX 0.09916 0.04749 0.09363 -0.18226 0.18806 151 4YY -0.07675 0.12076 -0.02476 0.04126 -0.01767 152 4ZZ -0.07082 -0.02978 -0.08819 0.13207 -0.14986 153 4XY 0.06346 0.01715 0.07976 -0.13589 -0.01880 154 4XZ 0.01987 -0.05384 0.03844 0.16149 0.15605 155 4YZ 0.03516 0.11045 0.03185 -0.27285 0.04090 156 20 C 1S 0.00577 -0.02895 0.00779 0.02846 0.02971 157 2S 0.00896 -0.76574 -0.02294 0.45533 0.64502 158 2PX 0.09157 -0.11841 -0.03405 -0.15802 -0.04865 159 2PY 0.00988 -0.02286 0.03318 0.03303 -0.21236 160 2PZ -0.02815 -0.09464 -0.00269 0.19398 0.08783 161 3S -0.24962 2.89529 -0.16510 -1.88954 -0.68609 162 3PX -0.25267 -0.01980 0.13968 0.99371 0.26581 163 3PY -0.14638 -0.70106 -0.10220 1.05699 0.45710 164 3PZ 0.13772 1.03965 -0.05197 -1.16150 -0.55577 165 4XX 0.00941 0.16380 0.00841 -0.06372 0.16177 166 4YY 0.01790 0.00191 0.04618 0.00561 -0.24320 167 4ZZ -0.03193 -0.03709 -0.02890 0.09644 0.08545 168 4XY -0.06295 0.14648 -0.05362 -0.18373 -0.08581 169 4XZ -0.01774 0.17502 0.13932 0.41868 0.15236 170 4YZ 0.10731 0.08404 -0.01972 -0.15622 -0.11027 171 21 H 1S 0.16210 0.02001 0.03478 -0.15574 -0.06447 172 2S 0.11908 0.14087 0.01701 -0.48869 -0.22862 173 22 C 1S 0.00577 0.02895 0.00778 -0.02898 0.02916 174 2S 0.00907 0.76567 -0.02316 -0.46680 0.63622 175 2PX 0.09159 0.11829 -0.03414 0.15881 -0.04589 176 2PY -0.00983 -0.02284 -0.03311 0.02917 0.21301 177 2PZ -0.02812 0.09471 -0.00269 -0.19551 0.08428 178 3S -0.24942 -2.89490 -0.16423 1.90155 -0.64958 179 3PX -0.25307 0.02008 0.13990 -0.99822 0.24788 180 3PY 0.14665 -0.70121 0.10221 1.06501 -0.43727 181 3PZ 0.13786 -1.03950 -0.05188 1.17108 -0.53376 182 4XX 0.00934 -0.16351 0.00842 0.06076 0.16298 183 4YY 0.01798 -0.00200 0.04626 -0.00120 -0.24318 184 4ZZ -0.03193 0.03695 -0.02897 -0.09797 0.08364 185 4XY 0.06302 0.14651 0.05364 -0.18522 0.08251 186 4XZ -0.01775 -0.17471 0.13928 -0.42122 0.14495 187 4YZ -0.10731 0.08393 0.01967 -0.15803 0.10746 188 23 H 1S 0.16221 -0.01981 0.03472 0.15669 -0.06156 189 2S 0.11915 -0.14100 0.01695 0.49272 -0.21962 151 152 153 154 155 V V V V V Eigenvalues -- 2.23787 2.26190 2.27830 2.27964 2.31629 1 1 C 1S 0.00556 0.00531 0.00967 0.03399 -0.00905 2 2S 0.41118 0.13902 -0.07422 0.39077 -0.43243 3 2PX 0.01150 0.03072 -0.00403 -0.00369 0.00150 4 2PY 0.10835 -0.00043 -0.03920 0.01189 -0.07777 5 2PZ -0.01854 -0.06471 -0.00250 -0.10899 0.08088 6 3S -1.18110 -0.46677 -0.08814 -2.70791 1.25567 7 3PX -0.48297 0.32930 -0.09174 -0.41665 -0.13551 8 3PY -0.98454 0.22507 0.01410 -1.54120 0.74769 9 3PZ -0.20236 0.05048 -0.01217 -0.05274 -0.20940 10 4XX -0.17444 0.21924 0.03636 -0.36109 0.08436 11 4YY 0.23236 -0.31186 0.10437 0.07209 -0.01467 12 4ZZ -0.10852 0.07254 -0.10144 0.20796 0.00889 13 4XY -0.24432 0.18426 -0.12483 -0.10202 -0.24456 14 4XZ -0.04073 0.05002 -0.06651 0.00054 -0.11425 15 4YZ -0.18073 0.17631 -0.04709 -0.05644 0.07023 16 2 H 1S -0.20484 0.25666 -0.03072 -0.10101 0.07122 17 2S -0.22826 0.13076 0.00944 -0.32808 0.13222 18 3 C 1S -0.00648 -0.00846 -0.00425 -0.02784 0.00775 19 2S -0.14700 -0.39010 0.04873 -0.38717 0.15966 20 2PX 0.02348 -0.01848 0.03628 -0.07385 0.01325 21 2PY -0.03838 -0.09397 0.00185 0.07266 -0.00638 22 2PZ -0.03577 0.09682 -0.04371 0.05676 0.06076 23 3S 1.50225 0.42883 0.05978 2.98711 -1.41330 24 3PX 0.45568 -0.09583 0.01933 0.60613 0.09737 25 3PY 0.53555 0.04465 -0.07111 1.03311 -0.66489 26 3PZ -0.43788 -0.26779 0.04884 -1.62262 0.77703 27 4XX 0.25731 -0.27243 0.05556 -0.15042 0.08130 28 4YY 0.02025 0.19186 -0.01853 0.07059 -0.03537 29 4ZZ -0.20390 0.09441 -0.04951 0.11187 -0.13091 30 4XY 0.19411 0.04950 -0.06140 -0.39472 0.33468 31 4XZ -0.20483 0.14887 -0.11311 -0.06606 -0.36034 32 4YZ 0.02501 0.02048 0.03426 -0.03784 0.18246 33 4 C 1S 0.00649 -0.00849 -0.00420 0.02784 -0.00795 34 2S 0.14739 -0.39035 0.04943 0.38687 -0.16231 35 2PX -0.02347 -0.01852 0.03641 0.07375 -0.01225 36 2PY -0.03852 0.09387 -0.00169 0.07264 -0.00436 37 2PZ 0.03568 0.09679 -0.04377 -0.05667 -0.06057 38 3S -1.50259 0.43156 0.05450 -2.98671 1.41880 39 3PX -0.45554 -0.09538 0.01874 -0.60608 -0.09515 40 3PY 0.53592 -0.04573 0.07300 1.03356 -0.66616 41 3PZ 0.43796 -0.26926 0.05197 1.62200 -0.77899 42 4XX -0.25701 -0.27268 0.05610 0.14995 -0.08160 43 4YY -0.02060 0.19202 -0.01871 -0.07047 0.03858 44 4ZZ 0.20398 0.09452 -0.04993 -0.11147 0.12724 45 4XY 0.19419 -0.04898 0.06031 -0.39504 0.33751 46 4XZ 0.20481 0.14898 -0.11355 0.06667 0.35522 47 4YZ 0.02499 -0.02047 -0.03441 -0.03783 0.18209 48 5 C 1S -0.00556 0.00535 0.00961 -0.03400 0.00915 49 2S -0.41140 0.13944 -0.07498 -0.39044 0.43296 50 2PX -0.01149 0.03074 -0.00405 0.00373 -0.00156 51 2PY 0.10844 0.00037 0.03923 0.01188 -0.07809 52 2PZ 0.01856 -0.06487 -0.00222 0.10893 -0.08148 53 3S 1.18132 -0.46921 -0.08320 2.70730 -1.26077 54 3PX 0.48256 0.32905 -0.09145 0.41701 0.13301 55 3PY -0.98445 -0.22378 -0.01658 -1.54128 0.75077 56 3PZ 0.20255 0.05050 -0.01241 0.05312 0.20803 57 4XX 0.17414 0.21891 0.03683 0.36094 -0.07913 58 4YY -0.23215 -0.31187 0.10452 -0.07255 0.01481 59 4ZZ 0.10865 0.07283 -0.10190 -0.20746 -0.01424 60 4XY -0.24431 -0.18441 0.12494 -0.10262 -0.24007 61 4XZ 0.04088 0.05005 -0.06677 -0.00015 0.11044 62 4YZ -0.18045 -0.17604 0.04701 -0.05662 0.06863 63 6 H 1S 0.20467 0.25663 -0.03075 0.10127 -0.07078 64 2S 0.22819 0.13047 0.00996 0.32817 -0.13348 65 7 C 1S -0.02876 0.01046 -0.00123 -0.03964 -0.00497 66 2S -0.20252 0.03220 -0.03600 -0.26135 0.17762 67 2PX -0.04031 0.03766 -0.00643 -0.06888 0.02002 68 2PY -0.01782 0.02679 -0.00372 0.02152 0.08068 69 2PZ 0.05587 0.02811 -0.00765 0.06289 -0.00298 70 3S 1.56565 -0.13334 0.09635 2.23647 -0.71152 71 3PX 0.03469 0.09393 -0.07302 -0.37532 0.17229 72 3PY 0.42514 -0.03971 -0.02295 0.42881 0.10843 73 3PZ 0.23662 -0.12570 0.01151 0.52976 0.13387 74 4XX -0.11357 0.39943 -0.11337 -0.26677 -0.01850 75 4YY 0.04734 0.01875 -0.00751 0.08573 0.17007 76 4ZZ 0.08185 -0.38865 0.13304 0.18297 -0.23229 77 4XY -0.19826 -0.12567 0.07576 -0.24118 -0.15655 78 4XZ 0.18552 0.08563 -0.06168 -0.08944 -0.19413 79 4YZ -0.20796 -0.03081 0.02799 -0.28744 -0.10381 80 8 H 1S -0.06413 0.21061 -0.07466 -0.05429 0.27814 81 2S -0.03949 -0.12926 -0.01736 -0.00638 0.07731 82 9 H 1S -0.21143 -0.23775 0.09514 -0.07644 0.00323 83 2S -0.02529 0.05160 0.00416 -0.05059 0.07237 84 10 C 1S 0.02875 0.01044 -0.00119 0.03965 0.00482 85 2S 0.20240 0.03192 -0.03573 0.26132 -0.17609 86 2PX 0.04028 0.03759 -0.00627 0.06889 -0.02008 87 2PY -0.01777 -0.02676 0.00372 0.02156 0.07978 88 2PZ -0.05584 0.02813 -0.00773 -0.06284 0.00312 89 3S -1.56537 -0.13159 0.09331 -2.23657 0.71291 90 3PX -0.03475 0.09381 -0.07232 0.37547 -0.17418 91 3PY 0.42507 0.03962 0.02322 0.42858 0.10895 92 3PZ -0.23658 -0.12550 0.01077 -0.52999 -0.13430 93 4XX 0.11333 0.39915 -0.11295 0.26728 0.02095 94 4YY -0.04743 0.01875 -0.00758 -0.08578 -0.17288 95 4ZZ -0.08151 -0.38834 0.13269 -0.18340 0.23201 96 4XY -0.19838 0.12574 -0.07597 -0.24086 -0.15657 97 4XZ -0.18560 0.08547 -0.06141 0.08961 0.19390 98 4YZ -0.20774 0.03074 -0.02803 -0.28721 -0.10548 99 11 H 1S 0.06421 0.21037 -0.07440 0.05471 -0.27916 100 2S 0.03950 -0.12935 -0.01742 0.00629 -0.07758 101 12 H 1S 0.21146 -0.23777 0.09509 0.07603 -0.00361 102 2S 0.02524 0.05139 0.00433 0.05057 -0.07107 103 13 H 1S -0.02366 -0.00365 -0.00490 0.13783 -0.13552 104 2S 0.16863 0.03384 -0.04954 0.46579 -0.18496 105 14 H 1S 0.02367 -0.00346 -0.00531 -0.13784 0.13544 106 2S -0.16869 0.03426 -0.05033 -0.46568 0.18541 107 15 C 1S 0.00000 -0.02078 0.00182 -0.00001 0.00000 108 2S -0.00018 -0.16531 -0.25889 0.00022 -0.00001 109 2PX -0.00006 0.04656 -0.09837 0.00013 -0.00004 110 2PY -0.01192 -0.00001 0.00003 -0.00291 0.00328 111 2PZ 0.00002 0.00926 0.03891 -0.00003 -0.00006 112 3S 0.00010 0.59092 0.04722 0.00016 -0.00013 113 3PX 0.00019 0.13818 0.11355 -0.00014 0.00037 114 3PY 0.02064 -0.00004 0.00000 0.01963 -0.07509 115 3PZ -0.00003 -0.51343 -0.29950 -0.00002 0.00069 116 4XX -0.00007 0.09922 -0.16190 0.00014 0.00037 117 4YY 0.00018 0.13408 0.16188 -0.00015 -0.00004 118 4ZZ -0.00009 -0.25366 0.02237 -0.00003 -0.00025 119 4XY -0.06868 -0.00009 -0.00002 0.02980 0.01245 120 4XZ -0.00024 -0.12236 -0.41571 0.00028 0.00044 121 4YZ -0.30602 -0.00013 0.00024 0.18077 0.26799 122 16 H 1S 0.00017 -0.03590 0.21414 -0.00021 -0.00012 123 2S -0.00002 -0.19346 -0.14076 -0.00002 0.00047 124 17 H 1S 0.00002 0.17700 0.00005 0.00003 0.00006 125 2S 0.00001 0.09318 0.15868 -0.00005 -0.00029 126 18 O 1S -0.01238 0.00447 -0.00622 0.00403 0.01621 127 2S 0.03722 -0.00485 -0.18336 0.11894 -0.13100 128 2PX 0.06423 0.03354 0.06786 0.03177 -0.09271 129 2PY 0.05307 -0.03845 -0.05795 -0.02377 -0.06832 130 2PZ -0.02209 -0.04158 -0.02281 0.01169 0.02145 131 3S 0.28080 -0.04742 0.43727 -0.47494 -0.11597 132 3PX 0.01127 0.09510 0.00123 -0.18760 0.12795 133 3PY -0.01957 0.01232 0.15692 -0.03107 0.01885 134 3PZ -0.11919 0.05801 -0.08967 0.06456 0.08285 135 4XX 0.02289 -0.11714 -0.39513 -0.04687 0.02127 136 4YY -0.06194 -0.00240 -0.03036 0.08235 0.00983 137 4ZZ 0.02288 0.12504 0.36616 -0.01389 -0.00378 138 4XY -0.08466 0.00368 -0.07836 0.07089 0.08460 139 4XZ 0.15829 -0.00821 -0.30373 -0.16302 -0.12813 140 4YZ -0.12149 0.04216 0.14730 0.05260 0.12178 141 19 O 1S 0.01238 0.00447 -0.00622 -0.00402 -0.01625 142 2S -0.03743 -0.00463 -0.18349 -0.11861 0.13105 143 2PX -0.06415 0.03358 0.06772 -0.03186 0.09278 144 2PY 0.05315 0.03842 0.05786 -0.02388 -0.06824 145 2PZ 0.02210 -0.04158 -0.02281 -0.01166 -0.02138 146 3S -0.28047 -0.04790 0.43767 0.47423 0.11631 147 3PX -0.01125 0.09487 0.00157 0.18765 -0.12789 148 3PY -0.01967 -0.01226 -0.15681 -0.03079 0.01866 149 3PZ 0.11901 0.05815 -0.08977 -0.06438 -0.08321 150 4XX -0.02317 -0.11722 -0.39500 0.04730 -0.02042 151 4YY 0.06197 -0.00223 -0.03045 -0.08235 -0.00999 152 4ZZ -0.02266 0.12499 0.36616 0.01355 0.00278 153 4XY -0.08453 -0.00379 0.07851 0.07075 0.08436 154 4XZ -0.15857 -0.00840 -0.30344 0.16349 0.12848 155 4YZ -0.12161 -0.04234 -0.14727 0.05276 0.12263 156 20 C 1S -0.01491 0.00350 0.01781 0.01598 -0.00402 157 2S -0.27111 0.31946 0.13461 0.31306 0.15441 158 2PX 0.02211 -0.03475 0.07132 -0.03340 -0.05145 159 2PY -0.03737 -0.14674 -0.10748 0.01080 -0.00855 160 2PZ -0.05496 0.06935 -0.01732 0.03510 0.07477 161 3S 0.86905 -0.06664 -0.33825 -1.37803 -0.27195 162 3PX -0.17231 0.29346 0.21278 0.07780 0.39846 163 3PY -0.17952 0.40622 0.11646 0.43318 0.34112 164 3PZ 0.28339 -0.23797 -0.05310 -0.47097 -0.22052 165 4XX 0.07153 0.00594 -0.28105 -0.07837 -0.09074 166 4YY 0.03116 -0.19664 -0.10369 -0.01279 0.01289 167 4ZZ -0.09131 0.16643 0.42984 0.05156 0.04855 168 4XY -0.17019 0.08266 0.13977 0.15388 0.14707 169 4XZ -0.19327 0.05482 0.02423 -0.02648 0.22287 170 4YZ -0.09566 -0.03722 0.00824 0.13042 0.07097 171 21 H 1S -0.04528 -0.13381 -0.09992 0.01122 -0.03284 172 2S 0.06043 -0.12920 0.02300 -0.07243 -0.17651 173 22 C 1S 0.01493 0.00352 0.01777 -0.01602 0.00404 174 2S 0.27120 0.31979 0.13425 -0.31308 -0.15394 175 2PX -0.02207 -0.03475 0.07135 0.03324 0.05179 176 2PY -0.03732 0.14669 0.10750 0.01073 -0.00860 177 2PZ 0.05492 0.06935 -0.01728 -0.03498 -0.07487 178 3S -0.86953 -0.06826 -0.33682 1.37868 0.27097 179 3PX 0.17249 0.29341 0.21337 -0.07786 -0.39915 180 3PY -0.17944 -0.40665 -0.11672 0.43304 0.34131 181 3PZ -0.28340 -0.23827 -0.05287 0.47087 0.21999 182 4XX -0.07176 0.00584 -0.28110 0.07875 0.09099 183 4YY -0.03123 -0.19669 -0.10367 0.01280 -0.01257 184 4ZZ 0.09167 0.16654 0.42986 -0.05204 -0.04938 185 4XY -0.17025 -0.08289 -0.13935 0.15399 0.14748 186 4XZ 0.19330 0.05468 0.02421 0.02646 -0.22280 187 4YZ -0.09568 0.03706 -0.00789 0.13044 0.07122 188 23 H 1S 0.04527 -0.13376 -0.10014 -0.01119 0.03295 189 2S -0.06035 -0.12922 0.02270 0.07225 0.17643 156 157 158 159 160 V V V V V Eigenvalues -- 2.31862 2.37241 2.41459 2.44861 2.45989 1 1 C 1S 0.00698 0.00116 0.04138 -0.04634 -0.04073 2 2S 0.04332 0.08556 0.23439 -0.11388 -0.13503 3 2PX -0.00236 0.03655 -0.17542 0.06172 0.05368 4 2PY 0.02425 -0.01550 0.00077 0.06369 0.04939 5 2PZ -0.04370 -0.06768 0.20425 -0.03151 -0.03704 6 3S -0.35563 -0.97710 -1.35339 1.44996 1.20056 7 3PX -0.18327 -0.14005 -0.40505 0.23083 0.07829 8 3PY -0.20841 -0.25301 -0.54541 0.40203 0.30941 9 3PZ -0.07879 0.16989 0.13633 0.04472 0.04214 10 4XX 0.38263 0.01994 0.22996 -0.20322 -0.10544 11 4YY -0.00928 -0.27803 0.03610 0.38122 0.18530 12 4ZZ -0.37510 0.17791 -0.21978 -0.20004 -0.10048 13 4XY -0.30932 -0.12096 -0.19718 0.27589 0.14327 14 4XZ -0.27563 0.12375 0.06768 -0.26001 -0.20453 15 4YZ 0.11922 0.24568 0.02853 0.03959 0.02784 16 2 H 1S 0.03905 0.18851 0.01156 -0.30302 -0.18021 17 2S -0.08756 -0.06091 -0.08236 0.13071 0.07456 18 3 C 1S -0.01393 -0.00046 0.02120 0.02173 0.01322 19 2S -0.19206 -0.19478 0.13246 0.14284 0.00336 20 2PX 0.06996 -0.00135 0.01410 0.00982 -0.00453 21 2PY -0.14389 0.04809 -0.14068 -0.00514 -0.02419 22 2PZ 0.01690 0.09982 -0.10350 -0.01281 0.03364 23 3S 0.39199 0.42341 -0.31387 -0.75937 -0.57061 24 3PX 0.16599 -0.00421 -0.11289 -0.10209 -0.02934 25 3PY 0.08393 -0.10504 -0.32853 0.11489 0.19389 26 3PZ -0.15377 -0.45759 0.21089 0.39514 0.18566 27 4XX -0.03253 -0.06876 0.25870 0.15991 0.10674 28 4YY 0.23321 -0.08408 -0.17474 0.11143 0.09015 29 4ZZ -0.25265 0.11734 -0.06477 -0.27130 -0.18673 30 4XY -0.19305 0.00265 -0.39762 -0.05000 -0.07056 31 4XZ -0.35679 0.21536 -0.13246 0.15072 0.12151 32 4YZ 0.01875 0.24319 -0.27182 0.06897 0.05083 33 4 C 1S -0.01380 0.00046 -0.02121 0.02173 0.01319 34 2S -0.18962 0.19490 -0.13238 0.14306 0.00221 35 2PX 0.07019 0.00137 -0.01411 0.00981 -0.00463 36 2PY 0.14396 0.04805 -0.14074 0.00510 0.02415 37 2PZ 0.01776 -0.09985 0.10352 -0.01287 0.03404 38 3S 0.36978 -0.42338 0.31431 -0.75917 -0.56998 39 3PX 0.16665 0.00425 0.11286 -0.10180 -0.02955 40 3PY -0.07375 -0.10487 -0.32836 -0.11468 -0.19310 41 3PZ -0.14181 0.45764 -0.21094 0.39485 0.18452 42 4XX -0.03148 0.06876 -0.25888 0.15992 0.10628 43 4YY 0.23251 0.08414 0.17455 0.11145 0.09012 44 4ZZ -0.25429 -0.11742 0.06512 -0.27135 -0.18596 45 4XY 0.18813 0.00263 -0.39754 0.04976 0.07083 46 4XZ -0.36165 -0.21548 0.13238 0.15079 0.12162 47 4YZ -0.02149 0.24322 -0.27180 -0.06924 -0.05055 48 5 C 1S 0.00683 -0.00115 -0.04135 -0.04634 -0.04084 49 2S 0.03693 -0.08554 -0.23441 -0.11329 -0.13664 50 2PX -0.00233 -0.03657 0.17536 0.06183 0.05395 51 2PY -0.02312 -0.01548 0.00076 -0.06387 -0.04899 52 2PZ -0.04251 0.06773 -0.20424 -0.03161 -0.03701 53 3S -0.33617 0.97689 1.35266 1.44954 1.20468 54 3PX -0.18466 0.13989 0.40481 0.23125 0.07874 55 3PY 0.19658 -0.25286 -0.54526 -0.40156 -0.31216 56 3PZ -0.08146 -0.16984 -0.13636 0.04443 0.04018 57 4XX 0.38406 -0.01981 -0.22993 -0.20346 -0.10578 58 4YY -0.00987 0.27808 -0.03628 0.38130 0.18538 59 4ZZ -0.37481 -0.17808 0.21997 -0.20004 -0.10015 60 4XY 0.31243 -0.12077 -0.19692 -0.27617 -0.14415 61 4XZ -0.27735 -0.12373 -0.06743 -0.26006 -0.20471 62 4YZ -0.12055 0.24558 0.02872 -0.03962 -0.02803 63 6 H 1S 0.04027 -0.18848 -0.01137 -0.30311 -0.18035 64 2S -0.08540 0.06082 0.08224 0.13058 0.07532 65 7 C 1S -0.00987 -0.04396 -0.06538 0.02763 0.01955 66 2S 0.10933 -0.18048 -0.40593 0.12444 0.14256 67 2PX -0.00177 -0.00913 -0.05077 0.04283 0.03765 68 2PY 0.06479 0.06956 0.10563 0.02627 0.04202 69 2PZ 0.01194 0.04646 0.02775 -0.07776 -0.05023 70 3S 0.09447 1.42365 2.42209 -0.74669 -0.58597 71 3PX -0.12588 -0.47707 -0.45763 0.37544 0.28433 72 3PY -0.04228 0.52468 0.55160 0.08900 0.04182 73 3PZ -0.02893 0.39694 0.84788 -0.25891 -0.22568 74 4XX 0.18743 -0.02667 0.01774 0.04457 0.04950 75 4YY -0.19402 0.18646 0.25459 0.11354 0.04827 76 4ZZ -0.03808 -0.19241 -0.30044 -0.14122 -0.10700 77 4XY -0.00083 -0.41660 0.17611 -0.07124 -0.07377 78 4XZ -0.02048 -0.23390 -0.40892 0.33642 0.26485 79 4YZ 0.13242 0.15114 -0.11125 0.03606 0.03478 80 8 H 1S -0.06183 0.05044 0.15290 0.04288 0.02577 81 2S -0.02051 0.04198 0.03882 0.00953 0.00237 82 9 H 1S -0.03999 -0.10055 -0.04590 -0.08640 -0.07683 83 2S 0.09369 0.14568 -0.05674 -0.04094 -0.01092 84 10 C 1S -0.00991 0.04395 0.06536 0.02768 0.01975 85 2S 0.11199 0.18043 0.40589 0.12473 0.14359 86 2PX -0.00145 0.00909 0.05072 0.04278 0.03784 87 2PY -0.06590 0.06956 0.10561 -0.02617 -0.04176 88 2PZ 0.01185 -0.04649 -0.02776 -0.07777 -0.05031 89 3S 0.08284 -1.42346 -2.42170 -0.74807 -0.59390 90 3PX -0.12320 0.47682 0.45728 0.37618 0.28787 91 3PY 0.04116 0.52450 0.55133 -0.08869 -0.03979 92 3PZ -0.02723 -0.39712 -0.84800 -0.25926 -0.22568 93 4XX 0.18747 0.02670 -0.01775 0.04503 0.05229 94 4YY -0.19180 -0.18644 -0.25476 0.11320 0.04743 95 4ZZ -0.04147 0.19234 0.30058 -0.14128 -0.10882 96 4XY 0.00277 -0.41656 0.17622 0.07152 0.07491 97 4XZ -0.02329 0.23396 0.40867 0.33679 0.26544 98 4YZ -0.13132 0.15128 -0.11091 -0.03620 -0.03294 99 11 H 1S -0.05787 -0.05055 -0.15294 0.04292 0.02813 100 2S -0.01934 -0.04190 -0.03881 0.00952 0.00201 101 12 H 1S -0.03989 0.10068 0.04599 -0.08666 -0.07871 102 2S 0.09466 -0.14569 0.05676 -0.04110 -0.01091 103 13 H 1S -0.00650 0.15589 -0.08273 0.16561 0.16418 104 2S 0.03518 -0.02834 -0.13020 -0.09799 -0.01913 105 14 H 1S -0.00845 -0.15596 0.08257 0.16572 0.16395 106 2S 0.03219 0.02835 0.13021 -0.09786 -0.01886 107 15 C 1S -0.00061 0.00000 0.00000 0.01083 -0.00768 108 2S 0.01211 0.00006 0.00004 -0.07473 -0.05410 109 2PX 0.00227 0.00002 0.00002 -0.07592 0.00542 110 2PY -0.00002 -0.00343 -0.03745 -0.00002 0.00008 111 2PZ -0.00925 0.00000 0.00000 0.01253 0.00981 112 3S -0.01711 -0.00010 -0.00001 -0.27358 0.26638 113 3PX 0.04725 -0.00003 -0.00002 0.04694 -0.01699 114 3PY 0.00053 0.00973 -0.00780 -0.00008 0.00001 115 3PZ 0.09382 0.00008 0.00003 0.08552 -0.16259 116 4XX 0.06678 -0.00001 -0.00006 0.29350 -0.46635 117 4YY -0.00062 0.00003 0.00000 -0.02657 0.07575 118 4ZZ -0.05730 -0.00003 0.00006 -0.24202 0.40561 119 4XY -0.00009 -0.08088 -0.05164 -0.00015 -0.00024 120 4XZ 0.08209 0.00003 -0.00006 0.31876 -0.50214 121 4YZ -0.00186 -0.23673 -0.05648 -0.00011 -0.00040 122 16 H 1S -0.02866 0.00001 0.00004 -0.16018 0.26481 123 2S 0.06643 0.00003 -0.00002 0.15920 -0.19524 124 17 H 1S 0.02411 0.00001 -0.00005 0.21032 -0.31988 125 2S -0.04655 -0.00003 0.00000 -0.07604 0.17236 126 18 O 1S -0.00198 -0.00997 -0.00039 -0.00027 -0.00141 127 2S 0.00734 0.05961 0.09276 -0.04559 -0.07403 128 2PX 0.00193 0.06184 0.03362 0.03638 -0.04354 129 2PY -0.00483 0.02893 0.01157 -0.01815 0.00038 130 2PZ 0.00454 -0.01782 -0.01646 0.01277 -0.04430 131 3S 0.01072 0.20615 -0.11762 0.07780 0.24141 132 3PX 0.00980 -0.02367 -0.06050 -0.19555 0.30208 133 3PY 0.00890 0.02839 -0.04090 0.07118 0.04120 134 3PZ -0.01514 -0.07307 0.01739 -0.08149 0.13222 135 4XX 0.08085 0.01610 -0.01830 -0.08843 0.09057 136 4YY -0.00845 -0.03693 -0.02052 -0.00554 0.05432 137 4ZZ -0.08898 -0.00552 0.04698 0.09336 -0.14475 138 4XY 0.02107 -0.07590 -0.02411 -0.19269 0.25668 139 4XZ 0.04466 0.15720 0.10822 -0.00665 -0.00246 140 4YZ -0.06691 -0.12428 -0.02256 -0.22333 0.34919 141 19 O 1S -0.00175 0.00997 0.00039 -0.00027 -0.00143 142 2S 0.00545 -0.05962 -0.09274 -0.04563 -0.07380 143 2PX 0.00063 -0.06188 -0.03364 0.03633 -0.04355 144 2PY 0.00577 0.02893 0.01156 0.01815 -0.00062 145 2PZ 0.00483 0.01783 0.01647 0.01278 -0.04431 146 3S 0.00942 -0.20617 0.11755 0.07742 0.24194 147 3PX 0.01171 0.02370 0.06054 -0.19571 0.30234 148 3PY -0.00919 0.02840 -0.04086 -0.07114 -0.04068 149 3PZ -0.01399 0.07313 -0.01737 -0.08136 0.13223 150 4XX 0.08115 -0.01591 0.01837 -0.08847 0.08984 151 4YY -0.00835 0.03698 0.02054 -0.00547 0.05425 152 4ZZ -0.08899 0.00529 -0.04706 0.09338 -0.14403 153 4XY -0.02224 -0.07593 -0.02417 0.19261 -0.25658 154 4XZ 0.04297 -0.15709 -0.10822 -0.00682 -0.00263 155 4YZ 0.06520 -0.12428 -0.02265 0.22321 -0.34991 156 20 C 1S 0.00094 -0.00843 0.00474 0.00020 0.01217 157 2S 0.03819 -0.36740 -0.19124 -0.20383 0.13023 158 2PX 0.01699 0.01827 0.02789 -0.02979 -0.03602 159 2PY 0.00426 -0.02379 -0.00944 0.04388 -0.06348 160 2PZ -0.00517 -0.08001 -0.06930 -0.02479 0.00184 161 3S -0.05742 1.19237 0.22160 0.17406 -0.29223 162 3PX -0.05538 -0.19462 -0.02662 0.07226 0.09004 163 3PY -0.00771 -0.59566 -0.14941 -0.02010 0.03948 164 3PZ -0.04560 0.35987 0.08298 0.10443 -0.26685 165 4XX 0.03472 0.12222 0.08448 -0.14924 0.21434 166 4YY 0.02143 0.01839 -0.00078 0.06699 -0.04079 167 4ZZ -0.07733 -0.06566 -0.03476 0.15141 -0.17615 168 4XY -0.03761 -0.06432 -0.01426 0.02638 -0.02673 169 4XZ -0.00045 -0.09719 -0.02494 -0.08344 0.13315 170 4YZ -0.02158 0.01511 0.01858 0.00580 -0.03136 171 21 H 1S 0.00831 0.04335 0.02866 -0.08297 0.05817 172 2S -0.01452 0.13922 0.05025 0.05017 -0.09752 173 22 C 1S 0.00087 0.00842 -0.00474 0.00024 0.01218 174 2S 0.04019 0.36733 0.19123 -0.20299 0.12904 175 2PX 0.01633 -0.01831 -0.02790 -0.02981 -0.03566 176 2PY -0.00412 -0.02382 -0.00945 -0.04396 0.06318 177 2PZ -0.00417 0.08001 0.06929 -0.02465 0.00157 178 3S -0.06026 -1.19224 -0.22158 0.17106 -0.29104 179 3PX -0.05007 0.19454 0.02654 0.07224 0.09022 180 3PY 0.00344 -0.59560 -0.14934 0.01897 -0.04039 181 3PZ -0.04823 -0.35987 -0.08297 0.10352 -0.26507 182 4XX 0.03347 -0.12204 -0.08439 -0.14936 0.21471 183 4YY 0.02164 -0.01836 0.00079 0.06692 -0.04126 184 4ZZ -0.07670 0.06546 0.03465 0.15146 -0.17582 185 4XY 0.03559 -0.06423 -0.01422 -0.02652 0.02811 186 4XZ 0.00269 0.09719 0.02493 -0.08352 0.13352 187 4YZ 0.02066 0.01511 0.01859 -0.00586 0.03298 188 23 H 1S 0.00791 -0.04326 -0.02860 -0.08297 0.05777 189 2S -0.01684 -0.13932 -0.05027 0.04993 -0.09751 161 162 163 164 165 V V V V V Eigenvalues -- 2.46405 2.48232 2.51089 2.55036 2.59076 1 1 C 1S 0.02530 -0.01468 -0.05075 -0.00063 -0.01787 2 2S 0.37511 -0.05369 -1.35967 -0.30887 -0.07779 3 2PX -0.05382 -0.00862 0.04876 -0.04028 0.01670 4 2PY 0.08957 0.03640 -0.26537 -0.08179 0.01834 5 2PZ -0.00628 0.03260 -0.05692 0.01841 0.04296 6 3S -0.92925 0.29158 3.35949 0.33362 0.42650 7 3PX -0.05948 -0.22948 0.14466 -0.10547 0.00032 8 3PY -0.57417 -0.20992 1.97227 0.28035 0.26104 9 3PZ 0.38470 0.01424 0.07882 0.27499 -0.01278 10 4XX 0.05152 0.00699 0.02789 0.05671 -0.01804 11 4YY -0.01593 -0.01971 0.02869 -0.02546 -0.16630 12 4ZZ -0.06266 0.00075 0.22482 0.06593 0.19171 13 4XY -0.15062 -0.02464 -0.04540 -0.11442 -0.04497 14 4XZ 0.03836 0.03451 -0.07076 0.01869 -0.11937 15 4YZ -0.02566 0.00001 -0.02002 0.01538 0.05951 16 2 H 1S 0.03311 -0.07603 0.08012 0.04845 0.08545 17 2S -0.14760 -0.08443 0.41563 0.09968 0.05683 18 3 C 1S 0.00589 0.01124 -0.03359 -0.00079 0.00613 19 2S 0.26026 0.07213 -0.50551 0.00696 -0.26924 20 2PX 0.02308 -0.02240 -0.01189 0.00401 0.01092 21 2PY -0.00800 -0.03001 0.09941 0.01650 0.04624 22 2PZ -0.08636 -0.00338 0.19658 0.02250 0.13511 23 3S -0.18292 -0.24980 -0.15506 -0.34863 -0.00092 24 3PX 0.04592 0.14518 -0.34433 -0.04157 -0.09652 25 3PY 0.07684 0.15924 0.42988 0.09088 0.02885 26 3PZ 0.23359 0.03381 0.35065 0.25944 0.00342 27 4XX 0.09171 0.09064 -0.25627 -0.02148 0.06744 28 4YY 0.00055 -0.03992 0.15244 0.02368 0.00968 29 4ZZ -0.15048 -0.04470 0.15492 -0.01753 0.00478 30 4XY 0.06440 -0.00809 -0.02012 -0.01092 0.00505 31 4XZ -0.02403 0.05529 -0.14284 -0.05767 0.03971 32 4YZ 0.08423 -0.01292 -0.04083 0.05362 -0.09429 33 4 C 1S -0.00596 -0.01125 0.03357 0.00077 0.00612 34 2S -0.26042 -0.07211 0.50548 -0.00696 -0.26905 35 2PX -0.02306 0.02240 0.01185 -0.00400 0.01092 36 2PY -0.00808 -0.03001 0.09937 0.01659 -0.04625 37 2PZ 0.08621 0.00334 -0.19662 -0.02262 0.13501 38 3S 0.18616 0.25011 0.15556 0.34884 0.00005 39 3PX -0.04577 -0.14518 0.34461 0.04161 -0.09628 40 3PY 0.07778 0.15937 0.42975 0.09078 -0.02899 41 3PZ -0.23473 -0.03391 -0.35115 -0.25963 0.00304 42 4XX -0.09234 -0.09071 0.25612 0.02136 0.06733 43 4YY -0.00098 0.03989 -0.15254 -0.02363 0.00983 44 4ZZ 0.15149 0.04480 -0.15469 0.01760 0.00470 45 4XY 0.06400 -0.00812 -0.02021 -0.01089 -0.00519 46 4XZ 0.02344 -0.05533 0.14264 0.05768 0.03972 47 4YZ 0.08455 -0.01290 -0.04084 0.05350 0.09438 48 5 C 1S -0.02507 0.01471 0.05079 0.00066 -0.01784 49 2S -0.37418 0.05383 1.35979 0.30899 -0.07720 50 2PX 0.05354 0.00859 -0.04883 0.04028 0.01667 51 2PY 0.08983 0.03642 -0.26529 -0.08173 -0.01843 52 2PZ 0.00643 -0.03261 0.05701 -0.01850 0.04298 53 3S 0.92210 -0.29243 -3.36092 -0.33453 0.42468 54 3PX 0.05888 0.22948 -0.14481 0.10542 0.00017 55 3PY -0.57260 -0.20982 1.97287 0.28030 -0.26009 56 3PZ -0.38454 -0.01414 -0.07922 -0.27485 -0.01279 57 4XX -0.05096 -0.00693 -0.02783 -0.05661 -0.01800 58 4YY 0.01484 0.01965 -0.02888 0.02551 -0.16642 59 4ZZ 0.06327 -0.00075 -0.22468 -0.06608 0.19168 60 4XY -0.14984 -0.02458 -0.04517 -0.11440 0.04491 61 4XZ -0.03706 -0.03436 0.07102 -0.01847 -0.11923 62 4YZ -0.02553 0.00002 -0.02006 0.01545 -0.05933 63 6 H 1S -0.03200 0.07615 -0.07997 -0.04838 0.08547 64 2S 0.14723 0.08441 -0.41583 -0.09960 0.05664 65 7 C 1S -0.03948 -0.01899 0.05937 -0.02280 0.01117 66 2S -0.22567 -0.11985 0.62871 -0.30953 0.06254 67 2PX -0.03947 0.02031 0.08230 0.08460 0.02799 68 2PY 0.04864 0.02427 0.01851 0.03705 0.04627 69 2PZ 0.01638 0.00560 -0.04554 0.00687 -0.02316 70 3S 1.61899 0.64487 -3.58752 0.85211 -0.27570 71 3PX -0.67955 -0.25458 0.36165 -0.79651 0.14056 72 3PY 0.41720 0.32924 -0.95412 0.26328 -0.01726 73 3PZ 0.00609 0.00401 -0.90820 -0.27163 -0.08414 74 4XX -0.49446 -0.11679 -0.24204 -0.31496 -0.01621 75 4YY 0.14916 0.08585 -0.00061 0.11133 -0.01322 76 4ZZ 0.33145 0.01914 0.14418 0.26080 0.04197 77 4XY 0.18566 -0.02835 0.21206 0.05981 -0.06261 78 4XZ -0.11323 -0.01625 -0.02140 -0.13512 0.05709 79 4YZ 0.37727 0.05227 -0.18155 0.13092 0.01918 80 8 H 1S -0.45619 -0.09697 0.08280 -0.31391 0.00654 81 2S 0.06298 0.04377 -0.06266 -0.05512 -0.01004 82 9 H 1S 0.33652 0.05016 0.39292 0.27375 -0.02136 83 2S -0.01502 0.07693 0.07870 0.18954 -0.00026 84 10 C 1S 0.03936 0.01898 -0.05940 0.02279 0.01113 85 2S 0.22496 0.11972 -0.62892 0.30942 0.06226 86 2PX 0.03921 -0.02033 -0.08236 -0.08463 0.02793 87 2PY 0.04884 0.02431 0.01859 0.03709 -0.04632 88 2PZ -0.01610 -0.00556 0.04560 -0.00682 -0.02311 89 3S -1.61542 -0.64440 3.58847 -0.85157 -0.27374 90 3PX 0.67795 0.25436 -0.36193 0.79633 0.14039 91 3PY 0.41765 0.32930 -0.95370 0.26357 0.01672 92 3PZ -0.00509 -0.00411 0.90901 0.27142 -0.08372 93 4XX 0.49428 0.11679 0.24191 0.31502 -0.01616 94 4YY -0.14917 -0.08582 0.00043 -0.11120 -0.01309 95 4ZZ -0.33125 -0.01915 -0.14386 -0.26098 0.04180 96 4XY 0.18541 -0.02837 0.21196 0.05985 0.06266 97 4XZ 0.11147 0.01608 0.02091 0.13487 0.05703 98 4YZ 0.37738 0.05232 -0.18166 0.13083 -0.01921 99 11 H 1S 0.45608 0.09694 -0.08292 0.31388 0.00654 100 2S -0.06304 -0.04385 0.06275 0.05501 -0.01008 101 12 H 1S -0.33617 -0.05013 -0.39278 -0.27375 -0.02151 102 2S 0.01505 -0.07691 -0.07871 -0.18952 -0.00034 103 13 H 1S 0.04709 0.08414 -0.14960 0.00695 -0.03563 104 2S -0.05817 0.05792 -0.00375 -0.04986 -0.00688 105 14 H 1S -0.04798 -0.08422 0.14949 -0.00691 -0.03568 106 2S 0.05828 -0.05795 0.00392 0.04989 -0.00677 107 15 C 1S 0.00002 -0.00001 -0.00001 -0.00001 0.06993 108 2S 0.00016 -0.00003 0.00014 -0.00009 -0.52147 109 2PX -0.00001 0.00002 0.00012 -0.00003 -0.55445 110 2PY 0.03669 0.03963 -0.07816 0.03364 0.00005 111 2PZ -0.00001 0.00000 -0.00003 0.00000 0.23163 112 3S -0.00075 0.00023 0.00019 0.00025 -2.02851 113 3PX 0.00007 0.00010 0.00007 -0.00004 -0.79009 114 3PY 0.01450 0.01447 -0.18215 0.15535 -0.00007 115 3PZ 0.00047 -0.00002 -0.00008 -0.00010 0.12625 116 4XX 0.00125 0.00006 0.00009 -0.00020 -0.23365 117 4YY -0.00022 0.00000 0.00003 0.00008 0.04862 118 4ZZ -0.00108 -0.00007 -0.00014 0.00012 0.36134 119 4XY -0.08032 0.03105 -0.23888 0.26924 -0.00015 120 4XZ 0.00133 0.00002 -0.00007 -0.00007 0.43917 121 4YZ -0.14736 0.03235 -0.17283 0.22896 -0.00006 122 16 H 1S -0.00069 -0.00001 0.00000 0.00004 -0.05136 123 2S 0.00054 0.00000 -0.00002 -0.00011 0.09252 124 17 H 1S 0.00084 0.00002 0.00005 -0.00008 0.09873 125 2S -0.00046 -0.00003 -0.00001 0.00003 0.16893 126 18 O 1S 0.00432 0.00645 -0.00305 -0.00866 -0.05992 127 2S -0.05224 0.12599 -0.01317 0.09594 -0.88789 128 2PX -0.00536 -0.01808 0.02183 0.00399 0.02164 129 2PY -0.04875 0.04544 0.02104 0.04005 -0.08840 130 2PZ 0.00593 -0.07362 -0.00267 -0.02449 -0.01891 131 3S -0.14325 -0.46258 0.69185 -0.28312 2.91861 132 3PX -0.07812 0.06044 0.31780 -0.14783 0.12640 133 3PY 0.11236 -0.20594 -0.01315 -0.04842 1.22952 134 3PZ -0.02326 0.34432 -0.10278 0.12674 -0.15632 135 4XX 0.08711 0.43089 0.12612 -0.24974 -0.20939 136 4YY 0.04310 -0.03494 -0.15344 0.01683 0.38893 137 4ZZ -0.11140 -0.32999 -0.01596 0.20975 -0.45725 138 4XY 0.01555 -0.01569 -0.06770 -0.04716 -0.07653 139 4XZ -0.03069 0.14822 0.32956 -0.17581 -0.29688 140 4YZ -0.16253 0.30285 -0.06327 0.16878 -0.11714 141 19 O 1S -0.00432 -0.00645 0.00308 0.00866 -0.05993 142 2S 0.05264 -0.12585 0.01337 -0.09588 -0.88792 143 2PX 0.00560 0.01811 -0.02184 -0.00401 0.02163 144 2PY -0.04876 0.04544 0.02105 0.04005 0.08842 145 2PZ -0.00569 0.07366 0.00264 0.02448 -0.01890 146 3S 0.14206 0.46208 -0.69269 0.28300 2.91859 147 3PX 0.07647 -0.06058 -0.31782 0.14796 0.12629 148 3PY 0.11256 -0.20578 -0.01285 -0.04845 -1.22956 149 3PZ 0.02253 -0.34443 0.10295 -0.12664 -0.15648 150 4XX -0.08749 -0.43099 -0.12599 0.24959 -0.20948 151 4YY -0.04338 0.03484 0.15330 -0.01661 0.38891 152 4ZZ 0.11204 0.33022 0.01606 -0.20978 -0.45718 153 4XY 0.01690 -0.01555 -0.06771 -0.04734 0.07653 154 4XZ 0.03074 -0.14818 -0.32942 0.17585 -0.29698 155 4YZ -0.16070 0.30299 -0.06325 0.16861 0.11727 156 20 C 1S 0.00208 0.01723 -0.04822 0.00494 0.03523 157 2S 0.31505 -0.27816 -0.86456 -0.23748 0.02485 158 2PX -0.08206 0.05415 0.10798 -0.02435 0.21286 159 2PY -0.04970 0.15664 -0.11617 0.15369 -0.14395 160 2PZ 0.07610 -0.03828 -0.18670 0.02769 -0.07887 161 3S -0.49712 -0.67156 3.60563 -0.15456 -0.72500 162 3PX -0.00173 0.79689 -0.36959 0.77074 0.38388 163 3PY -0.06809 0.67704 -1.45938 0.33655 0.20854 164 3PZ -0.48389 -0.09089 1.56851 -0.42281 -0.54796 165 4XX -0.04213 -0.38394 0.05042 0.24745 -0.08907 166 4YY 0.08108 -0.23531 0.13770 -0.23376 0.08965 167 4ZZ -0.10075 0.66177 -0.04017 0.00367 0.04285 168 4XY 0.24103 -0.17461 -0.00351 -0.43044 -0.05004 169 4XZ -0.05417 -0.05132 0.13012 0.07098 0.38290 170 4YZ 0.27286 0.03684 0.05448 -0.38533 0.02222 171 21 H 1S 0.06740 -0.22015 0.12537 -0.21416 0.04135 172 2S -0.04520 -0.13756 0.45813 -0.20328 -0.21086 173 22 C 1S -0.00215 -0.01724 0.04820 -0.00495 0.03523 174 2S -0.31587 0.27804 0.86485 0.23752 0.02509 175 2PX 0.08221 -0.05413 -0.10799 0.02426 0.21279 176 2PY -0.05005 0.15662 -0.11611 0.15366 0.14402 177 2PZ -0.07609 0.03825 0.18674 -0.02761 -0.07879 178 3S 0.49890 0.67179 -3.60541 0.15469 -0.72530 179 3PX 0.00139 -0.79686 0.36948 -0.77061 0.38391 180 3PY -0.06791 0.67705 -1.45956 0.33647 -0.20855 181 3PZ 0.48520 0.09100 -1.56836 0.42261 -0.54807 182 4XX 0.04107 0.38378 -0.05027 -0.24738 -0.08919 183 4YY -0.08084 0.23529 -0.13786 0.23375 0.08981 184 4ZZ 0.10161 -0.66160 0.04004 -0.00374 0.04280 185 4XY 0.24089 -0.17468 -0.00355 -0.43034 0.05004 186 4XZ 0.05350 0.05134 -0.13022 -0.07094 0.38280 187 4YZ 0.27273 0.03688 0.05446 -0.38537 -0.02210 188 23 H 1S -0.06772 0.21999 -0.12532 0.21414 0.04132 189 2S 0.04558 0.13769 -0.45818 0.20316 -0.21085 166 167 168 169 170 V V V V V Eigenvalues -- 2.63365 2.64876 2.67413 2.69191 2.70153 1 1 C 1S -0.05413 0.05195 -0.02391 0.00078 0.03847 2 2S 0.04563 0.62922 -0.08566 -0.04815 0.13477 3 2PX -0.00927 0.04060 -0.03446 0.13817 -0.04848 4 2PY 0.15269 0.03792 0.05986 -0.07925 -0.04816 5 2PZ 0.18901 -0.17899 0.15315 -0.29839 0.10033 6 3S 1.38276 -3.38555 1.14421 -0.30726 -0.97289 7 3PX 0.05250 -0.08682 0.27490 0.47236 -0.25829 8 3PY 0.60132 -1.77750 0.46378 -0.09701 -0.30676 9 3PZ 0.30077 -0.49038 0.15967 -0.94209 0.14577 10 4XX -0.18368 0.23230 -0.17955 0.30658 -0.17216 11 4YY -0.40611 -0.20140 0.06915 -0.24853 0.04752 12 4ZZ 0.51732 -0.11923 0.19368 -0.12395 0.13610 13 4XY -0.06521 -0.01227 0.20392 0.24665 -0.02768 14 4XZ -0.49760 0.14840 0.13541 -0.23694 0.36038 15 4YZ 0.21689 -0.23661 0.02067 -0.64357 0.00319 16 2 H 1S 0.21218 0.07817 -0.05439 0.12663 -0.00973 17 2S 0.01087 -0.32955 0.18029 -0.07064 -0.05825 18 3 C 1S 0.03411 -0.09826 0.01675 -0.02487 0.03173 19 2S 0.01159 -0.30066 0.03271 0.09106 -0.02892 20 2PX -0.05889 0.02233 -0.02887 0.07519 -0.00742 21 2PY 0.28038 0.22315 0.07157 -0.04754 -0.25999 22 2PZ 0.31079 -0.14292 0.04397 -0.24033 -0.02441 23 3S -0.97600 5.02881 -0.68607 1.02129 -0.61600 24 3PX -0.11719 0.58165 -0.31123 0.10583 0.14372 25 3PY 0.03740 1.51039 0.19726 -0.40685 -0.46433 26 3PZ 0.54141 -1.79985 0.53079 -0.46992 -0.13184 27 4XX 0.27176 -0.60355 0.01125 -0.11521 0.16644 28 4YY -0.12326 0.52901 0.12817 -0.21149 -0.48032 29 4ZZ -0.17620 0.09118 -0.07229 0.44465 0.32414 30 4XY 0.06300 0.11792 0.26700 -0.07517 0.30683 31 4XZ -0.01326 -0.27539 0.31269 -0.26547 0.09499 32 4YZ -0.38474 -0.21209 -0.24046 0.17007 -0.00796 33 4 C 1S 0.03418 0.09824 -0.01676 -0.02481 -0.03174 34 2S 0.01170 0.30058 -0.03268 0.09101 0.02896 35 2PX -0.05894 -0.02223 0.02896 0.07511 0.00742 36 2PY -0.28006 0.22333 0.07149 0.04764 -0.26005 37 2PZ 0.31091 0.14275 -0.04419 -0.24029 0.02435 38 3S -0.97851 -5.02830 0.68726 1.01987 0.61692 39 3PX -0.11748 -0.58126 0.31135 0.10548 -0.14370 40 3PY -0.03640 1.51095 0.19767 0.40678 -0.46383 41 3PZ 0.54224 1.79921 -0.53143 -0.46946 0.13156 42 4XX 0.27209 0.60351 -0.01125 -0.11506 -0.16637 43 4YY -0.12353 -0.52908 -0.12876 -0.21192 0.47993 44 4ZZ -0.17622 -0.09101 0.07314 0.44505 -0.32368 45 4XY -0.06330 0.11779 0.26698 0.07429 0.30701 46 4XZ -0.01286 0.27529 -0.31322 -0.26484 -0.09539 47 4YZ 0.38481 -0.21218 -0.24044 -0.16936 -0.00818 48 5 C 1S -0.05413 -0.05193 0.02388 0.00078 -0.03849 49 2S 0.04563 -0.62933 0.08561 -0.04808 -0.13476 50 2PX -0.00932 -0.04056 0.03469 0.13802 0.04862 51 2PY -0.15265 0.03805 0.05986 0.07911 -0.04818 52 2PZ 0.18925 0.17889 -0.15357 -0.29804 -0.10056 53 3S 1.38373 3.38516 -1.14395 -0.30682 0.97313 54 3PX 0.05255 0.08671 -0.27408 0.47244 0.25884 55 3PY -0.60185 -1.77721 0.46364 0.09647 -0.30688 56 3PZ 0.30118 0.49056 -0.16113 -0.94171 -0.14686 57 4XX -0.18408 -0.23223 0.17995 0.30603 0.17231 58 4YY -0.40607 0.20143 -0.06988 -0.24808 -0.04802 59 4ZZ 0.51771 0.11917 -0.19353 -0.12370 -0.13590 60 4XY 0.06486 -0.01233 0.20348 -0.24702 -0.02804 61 4XZ -0.49731 -0.14820 -0.13617 -0.23619 -0.36092 62 4YZ -0.21668 -0.23648 0.02161 0.64360 0.00387 63 6 H 1S 0.21212 -0.07825 0.05472 0.12655 0.00996 64 2S 0.01102 0.32957 -0.18042 -0.07044 0.05814 65 7 C 1S 0.02390 -0.03328 -0.04112 0.04001 -0.00895 66 2S -0.03256 -0.11064 0.09425 -0.08831 0.10467 67 2PX 0.09886 -0.07556 0.02240 0.13936 -0.11310 68 2PY 0.10495 0.03638 0.20046 0.05903 -0.08075 69 2PZ -0.10332 0.06904 -0.00137 -0.13519 0.07845 70 3S -0.42169 1.90219 0.33672 -0.74495 0.19293 71 3PX 0.21691 -0.22276 0.09259 0.26658 -0.00267 72 3PY -0.01055 0.55327 0.58805 0.23360 -0.51644 73 3PZ -0.14169 0.36538 -0.32634 -0.26557 0.41918 74 4XX -0.03601 0.00311 -0.40780 -0.04980 0.02422 75 4YY -0.03375 0.12042 0.64057 0.13713 -0.21829 76 4ZZ 0.14048 -0.16701 -0.38147 -0.00615 0.12927 77 4XY -0.17701 -0.07108 0.09514 -0.16380 0.20588 78 4XZ 0.16111 0.00153 0.02007 0.31325 -0.22956 79 4YZ 0.12572 0.05689 -0.16673 0.19270 -0.27257 80 8 H 1S -0.06022 -0.00904 0.10628 -0.05597 0.09895 81 2S 0.05512 -0.06571 -0.07643 -0.01111 -0.02804 82 9 H 1S -0.04859 -0.11853 0.13748 -0.01487 0.01260 83 2S -0.02611 -0.00980 -0.01621 0.00732 -0.16678 84 10 C 1S 0.02389 0.03327 0.04120 0.03992 0.00901 85 2S -0.03227 0.11071 -0.09445 -0.08816 -0.10471 86 2PX 0.09878 0.07551 -0.02211 0.13925 0.11328 87 2PY -0.10502 0.03637 0.20032 -0.05933 -0.08091 88 2PZ -0.10329 -0.06905 0.00100 -0.13510 -0.07865 89 3S -0.42249 -1.90224 -0.33817 -0.74362 -0.19411 90 3PX 0.21735 0.22273 -0.09206 0.26650 0.00313 91 3PY 0.01088 0.55312 0.58777 -0.23428 -0.51690 92 3PZ -0.14158 -0.36563 0.32556 -0.26552 -0.41933 93 4XX -0.03599 -0.00308 0.40767 -0.05032 -0.02425 94 4YY -0.03372 -0.12036 -0.64045 0.13785 0.21825 95 4ZZ 0.14031 0.16688 0.38168 -0.00666 -0.12911 96 4XY 0.17680 -0.07110 0.09557 0.16350 0.20619 97 4XZ 0.16099 -0.00150 -0.01949 0.31293 0.22992 98 4YZ -0.12540 0.05711 -0.16664 -0.19219 -0.27302 99 11 H 1S -0.05996 0.00912 -0.10642 -0.05570 -0.09901 100 2S 0.05516 0.06568 0.07643 -0.01124 0.02806 101 12 H 1S -0.04857 0.11854 -0.13752 -0.01466 -0.01264 102 2S -0.02632 0.00979 0.01623 0.00712 0.16676 103 13 H 1S -0.10219 -0.23668 -0.04236 -0.12045 -0.05029 104 2S -0.06368 0.54347 -0.05478 0.11277 0.04500 105 14 H 1S -0.10216 0.23672 0.04210 -0.12061 0.05010 106 2S -0.06390 -0.54342 0.05498 0.11277 -0.04487 107 15 C 1S -0.01812 0.00001 0.00000 0.00096 -0.00001 108 2S 0.09354 -0.00008 -0.00002 0.00622 -0.00001 109 2PX 0.13565 -0.00010 -0.00002 -0.00713 0.00003 110 2PY 0.00004 0.20422 0.03174 -0.00018 0.25224 111 2PZ -0.06333 0.00008 0.00001 0.00811 0.00000 112 3S 0.55636 -0.00046 -0.00005 0.01220 0.00020 113 3PX 0.27102 -0.00027 -0.00007 -0.04991 0.00010 114 3PY 0.00007 0.27717 -0.03396 -0.00016 0.31146 115 3PZ -0.05900 -0.00005 0.00000 -0.00057 0.00002 116 4XX 0.13488 -0.00008 -0.00004 -0.04565 0.00007 117 4YY -0.07103 0.00005 0.00001 0.02735 -0.00006 118 4ZZ -0.08709 0.00001 0.00002 -0.00998 -0.00006 119 4XY 0.00009 0.24081 0.02574 -0.00020 0.30089 120 4XZ -0.13222 0.00012 0.00003 0.02866 -0.00001 121 4YZ 0.00000 -0.18591 0.04122 0.00006 -0.17861 122 16 H 1S -0.00398 -0.00002 0.00000 0.00062 -0.00001 123 2S 0.00093 -0.00005 -0.00002 -0.03057 0.00000 124 17 H 1S -0.02425 0.00007 0.00001 0.00769 0.00000 125 2S -0.03181 0.00005 -0.00001 -0.01814 -0.00004 126 18 O 1S 0.01341 -0.02873 0.00077 0.00861 -0.01841 127 2S 0.22221 -0.12056 -0.13264 0.02302 -0.17836 128 2PX -0.00283 0.04673 -0.03852 -0.01589 0.03129 129 2PY 0.02111 0.02671 -0.01905 0.00301 0.01290 130 2PZ -0.00244 0.00460 0.01575 0.00280 -0.01090 131 3S -0.73390 0.60938 0.29432 -0.16385 0.55932 132 3PX -0.03771 -0.14274 0.14034 -0.05255 -0.18038 133 3PY -0.31275 0.21053 0.11308 -0.03617 0.24471 134 3PZ 0.03280 -0.08075 -0.06895 0.06916 -0.02538 135 4XX 0.07716 -0.03781 0.00158 -0.03445 -0.04853 136 4YY -0.15843 0.09913 0.00953 0.07954 0.15048 137 4ZZ 0.14227 -0.17442 -0.00751 -0.00093 -0.11915 138 4XY 0.00324 -0.10299 0.03271 -0.04728 -0.12655 139 4XZ 0.02777 -0.10523 -0.07222 0.08339 -0.09625 140 4YZ 0.02029 -0.05606 0.00450 0.02039 -0.04139 141 19 O 1S 0.01343 0.02871 -0.00076 0.00858 0.01841 142 2S 0.22225 0.12015 0.13256 0.02260 0.17853 143 2PX -0.00284 -0.04676 0.03849 -0.01591 -0.03132 144 2PY -0.02109 0.02673 -0.01906 -0.00299 0.01284 145 2PZ -0.00244 -0.00462 -0.01575 0.00282 0.01092 146 3S -0.73420 -0.60802 -0.29423 -0.16262 -0.55976 147 3PX -0.03768 0.14290 -0.14030 -0.05252 0.18039 148 3PY 0.31284 0.20996 0.11304 0.03565 0.24496 149 3PZ 0.03284 0.08083 0.06903 0.06899 0.02542 150 4XX 0.07720 0.03771 -0.00159 -0.03452 0.04863 151 4YY -0.15843 -0.09889 -0.00942 0.07971 -0.15059 152 4ZZ 0.14231 0.17424 0.00748 -0.00110 0.11919 153 4XY -0.00331 -0.10302 0.03273 0.04738 -0.12650 154 4XZ 0.02785 0.10518 0.07227 0.08311 0.09622 155 4YZ -0.02029 -0.05608 0.00447 -0.02036 -0.04147 156 20 C 1S -0.00056 0.02800 -0.03238 -0.00365 0.03666 157 2S -0.09779 0.06970 0.02607 0.00381 0.13776 158 2PX -0.07301 -0.06511 -0.05220 -0.04967 -0.04110 159 2PY 0.01534 0.16740 -0.13824 0.02815 0.24573 160 2PZ -0.02385 0.00985 0.04918 0.04006 0.03654 161 3S 0.17675 -0.88787 1.13260 0.11495 -1.35749 162 3PX -0.05837 -0.31559 -0.02494 -0.06614 -0.21493 163 3PY -0.01175 0.39836 -0.47809 0.00563 0.74092 164 3PZ 0.14022 0.01755 0.06086 0.04151 -0.13421 165 4XX 0.00112 0.15789 -0.14295 0.01810 0.28339 166 4YY 0.00512 -0.30315 0.26162 -0.00722 -0.47772 167 4ZZ 0.04356 0.14334 -0.14214 0.01149 0.14487 168 4XY 0.04977 -0.00769 -0.01440 -0.04382 0.04213 169 4XZ -0.12463 -0.13182 -0.07358 -0.05754 -0.03482 170 4YZ -0.03516 0.07085 -0.13429 0.03434 0.16962 171 21 H 1S -0.07159 0.06434 -0.11099 0.00693 0.13243 172 2S 0.09423 0.03079 0.02659 -0.02249 -0.14487 173 22 C 1S -0.00055 -0.02799 0.03239 -0.00368 -0.03666 174 2S -0.09755 -0.06955 -0.02612 0.00392 -0.13777 175 2PX -0.07295 0.06517 0.05218 -0.04983 0.04106 176 2PY -0.01527 0.16748 -0.13824 -0.02818 0.24573 177 2PZ -0.02386 -0.00983 -0.04916 0.04018 -0.03655 178 3S 0.17620 0.88758 -1.13257 0.11582 1.35753 179 3PX -0.05858 0.31579 0.02490 -0.06639 0.21483 180 3PY 0.01166 0.39817 -0.47809 -0.00540 0.74098 181 3PZ 0.14006 -0.01789 -0.06088 0.04147 0.13434 182 4XX 0.00106 -0.15793 0.14294 0.01820 -0.28337 183 4YY 0.00524 0.30314 -0.26160 -0.00727 0.47769 184 4ZZ 0.04346 -0.14335 0.14219 0.01137 -0.14484 185 4XY -0.04992 -0.00766 -0.01433 0.04388 0.04209 186 4XZ -0.12460 0.13198 0.07356 -0.05775 0.03472 187 4YZ 0.03502 0.07085 -0.13433 -0.03423 0.16966 188 23 H 1S -0.07150 -0.06434 0.11101 0.00684 -0.13249 189 2S 0.09419 -0.03100 -0.02666 -0.02257 0.14497 171 172 173 174 175 V V V V V Eigenvalues -- 2.75479 2.76753 2.80346 2.88870 2.89679 1 1 C 1S 0.06139 -0.00195 -0.03632 0.00855 -0.00699 2 2S 0.71452 -0.01973 -0.69360 0.23856 -0.03916 3 2PX -0.09115 0.01400 0.01625 0.00756 0.00007 4 2PY -0.00833 -0.02072 -0.09560 0.01189 -0.01435 5 2PZ -0.07771 -0.05735 -0.03389 -0.06639 -0.02065 6 3S -3.71051 -0.05491 1.82238 -0.73258 0.16940 7 3PX -0.30055 0.05112 -0.25773 0.09366 0.08877 8 3PY -1.68592 -0.06148 0.93224 -0.35442 0.08195 9 3PZ -0.04679 -0.21181 0.13352 -0.14026 -0.23458 10 4XX 0.04676 0.05640 0.13144 -0.00851 0.02635 11 4YY -0.18340 -0.01435 0.00459 -0.03847 -0.02689 12 4ZZ -0.07052 -0.06632 0.01636 -0.06545 -0.01376 13 4XY -0.15339 0.04100 -0.13474 0.04472 0.03952 14 4XZ 0.37416 0.02789 -0.04926 0.01281 -0.01008 15 4YZ -0.12624 -0.08868 0.02991 -0.09322 -0.06167 16 2 H 1S 0.12096 -0.01510 0.00916 0.01747 0.00365 17 2S -0.40302 -0.00190 0.13138 -0.08970 0.03071 18 3 C 1S -0.04008 -0.00687 -0.00406 -0.00284 -0.00577 19 2S -0.23151 -0.07740 -0.23596 0.02896 0.00795 20 2PX 0.01059 0.01547 0.00219 0.01020 -0.00759 21 2PY -0.10290 -0.04758 -0.00631 -0.06865 -0.00428 22 2PZ -0.13164 -0.04111 0.08862 -0.06105 -0.01909 23 3S 2.98473 0.29468 -0.55006 0.35920 0.15210 24 3PX 0.51807 0.01671 -0.20618 0.09578 0.01397 25 3PY 0.56377 -0.02791 0.05714 -0.11479 -0.07239 26 3PZ -1.49625 -0.16389 0.28974 -0.31019 -0.06205 27 4XX -0.19121 -0.03684 0.04933 -0.01640 -0.01633 28 4YY -0.14184 0.00673 -0.04344 -0.10205 -0.02326 29 4ZZ 0.31667 0.07810 0.04156 0.10155 0.02962 30 4XY 0.17754 -0.01881 -0.14249 0.00253 -0.00835 31 4XZ -0.08878 -0.00792 -0.02215 -0.02961 0.00283 32 4YZ -0.04735 0.05942 0.03045 0.04513 0.02807 33 4 C 1S 0.04010 -0.00679 0.00406 0.00280 -0.00578 34 2S 0.23162 -0.07677 0.23611 -0.02892 0.00812 35 2PX -0.01060 0.01544 -0.00220 -0.01026 -0.00751 36 2PY -0.10299 0.04745 -0.00632 -0.06860 0.00481 37 2PZ 0.13177 -0.04094 -0.08867 0.06095 -0.01952 38 3S -2.98526 0.28895 0.54998 -0.35816 0.15394 39 3PX -0.51795 0.01588 0.20626 -0.09571 0.01448 40 3PY 0.56421 0.02916 0.05704 -0.11421 0.07349 41 3PZ 1.49646 -0.16120 -0.28974 0.30979 -0.06399 42 4XX 0.19139 -0.03645 -0.04939 0.01631 -0.01641 43 4YY 0.14172 0.00684 0.04347 0.10192 -0.02409 44 4ZZ -0.31679 0.07758 -0.04157 -0.10137 0.03042 45 4XY 0.17752 0.01896 -0.14246 0.00262 0.00839 46 4XZ 0.08865 -0.00769 0.02213 0.02963 0.00260 47 4YZ -0.04734 -0.05945 0.03039 0.04488 -0.02843 48 5 C 1S -0.06139 -0.00204 0.03633 -0.00860 -0.00695 49 2S -0.71445 -0.02059 0.69356 -0.23884 -0.03789 50 2PX 0.09114 0.01415 -0.01625 -0.00755 0.00016 51 2PY -0.00836 0.02061 -0.09558 0.01201 0.01431 52 2PZ 0.07781 -0.05716 0.03392 0.06624 -0.02114 53 3S 3.71055 -0.04902 -1.82244 0.73375 0.16547 54 3PX 0.30020 0.05179 0.25771 -0.09306 0.08950 55 3PY -1.68611 0.05881 0.93236 -0.35494 -0.08015 56 3PZ 0.04762 -0.21180 -0.13382 0.13877 -0.23577 57 4XX -0.04689 0.05617 -0.13144 0.00869 0.02634 58 4YY 0.18325 -0.01394 -0.00449 0.03824 -0.02708 59 4ZZ 0.07082 -0.06623 -0.01645 0.06541 -0.01423 60 4XY -0.15333 -0.04138 -0.13471 0.04444 -0.03988 61 4XZ -0.37424 0.02731 0.04935 -0.01292 -0.01003 62 4YZ -0.12636 0.08845 0.02993 -0.09279 0.06241 63 6 H 1S -0.12082 -0.01535 -0.00922 -0.01744 0.00374 64 2S 0.40301 -0.00123 -0.13143 0.08990 0.03023 65 7 C 1S -0.04106 0.00377 0.02653 -0.00784 0.00900 66 2S -0.30575 0.06451 0.18193 -0.03273 0.08226 67 2PX -0.09175 -0.00985 0.04024 -0.02268 -0.00192 68 2PY -0.10020 0.00962 -0.03298 0.01463 0.02562 69 2PZ 0.12905 -0.00312 -0.02937 0.00373 -0.01684 70 3S 2.30909 -0.15438 -1.41915 0.41435 -0.29806 71 3PX -0.86225 0.11109 0.16108 0.05346 0.17891 72 3PY 0.06839 0.03095 -0.48425 0.12888 0.02503 73 3PZ 0.59019 -0.04332 -0.19843 0.06210 -0.06549 74 4XX 0.10761 -0.00533 0.06034 -0.00168 -0.02322 75 4YY -0.28573 0.01102 -0.13271 0.03268 0.01661 76 4ZZ 0.18440 -0.02983 0.05834 -0.04681 -0.00424 77 4XY 0.05976 -0.02086 -0.00150 -0.00815 -0.02342 78 4XZ -0.23439 0.03184 -0.01063 0.03195 0.03948 79 4YZ -0.06894 0.00250 -0.01758 0.01267 0.00446 80 8 H 1S -0.15929 0.03383 0.04618 0.00633 0.03488 81 2S -0.02301 -0.04114 0.01944 -0.03663 -0.02666 82 9 H 1S -0.04768 -0.00821 0.04934 -0.04266 -0.00108 83 2S 0.04737 -0.02356 0.06037 -0.05330 -0.03975 84 10 C 1S 0.04106 0.00383 -0.02653 0.00790 0.00896 85 2S 0.30553 0.06510 -0.18199 0.03330 0.08215 86 2PX 0.09178 -0.00977 -0.04024 0.02267 -0.00205 87 2PY -0.10023 -0.00982 -0.03295 0.01444 -0.02576 88 2PZ -0.12903 -0.00332 0.02939 -0.00385 -0.01685 89 3S -2.30870 -0.15807 1.41925 -0.41640 -0.29612 90 3PX 0.86191 0.11292 -0.16109 -0.05223 0.17964 91 3PY 0.06827 -0.03091 -0.48421 0.12868 -0.02589 92 3PZ -0.59028 -0.04423 0.19875 -0.06260 -0.06533 93 4XX -0.10751 -0.00554 -0.06036 0.00151 -0.02327 94 4YY 0.28569 0.01160 0.13271 -0.03257 0.01693 95 4ZZ -0.18435 -0.03026 -0.05829 0.04678 -0.00462 96 4XY 0.05982 0.02092 -0.00155 -0.00799 0.02349 97 4XZ 0.23429 0.03225 0.01059 -0.03165 0.03976 98 4YZ -0.06919 -0.00257 -0.01769 0.01268 -0.00455 99 11 H 1S 0.15921 0.03421 -0.04621 -0.00609 0.03500 100 2S 0.02304 -0.04118 -0.01937 0.03645 -0.02695 101 12 H 1S 0.04768 -0.00819 -0.04930 0.04264 -0.00135 102 2S -0.04729 -0.02383 -0.06039 0.05302 -0.04016 103 13 H 1S -0.10427 0.00489 0.00493 -0.00118 -0.00084 104 2S 0.36872 0.02795 -0.07098 0.05309 0.00949 105 14 H 1S 0.10421 0.00508 -0.00493 0.00117 -0.00086 106 2S -0.36877 0.02730 0.07100 -0.05302 0.00978 107 15 C 1S -0.00001 0.02964 -0.00004 -0.00025 -0.07565 108 2S 0.00005 -0.04886 -0.00018 0.00073 0.24770 109 2PX 0.00007 -0.10826 0.00001 0.00129 0.41032 110 2PY -0.32316 -0.00003 0.68843 0.28762 -0.00122 111 2PZ -0.00003 0.03152 0.00004 -0.00040 -0.13337 112 3S 0.00048 -0.80465 0.00063 0.00665 2.09091 113 3PX -0.00011 -0.01693 0.00011 0.00154 0.48100 114 3PY -0.36165 -0.00015 0.41817 0.31158 -0.00121 115 3PZ -0.00005 -0.00426 0.00005 -0.00045 -0.13855 116 4XX -0.00047 0.49028 -0.00018 -0.00042 -0.14616 117 4YY 0.00064 -0.73193 0.00037 0.00171 0.57306 118 4ZZ -0.00018 0.30942 -0.00024 -0.00142 -0.45037 119 4XY -0.37864 -0.00018 0.64698 0.27618 -0.00103 120 4XZ 0.00008 -0.07881 0.00007 -0.00013 -0.03907 121 4YZ 0.21377 0.00007 -0.24192 0.02182 0.00009 122 16 H 1S 0.00008 -0.09587 0.00003 -0.00019 -0.05692 123 2S -0.00019 0.19048 -0.00007 -0.00042 -0.12886 124 17 H 1S 0.00005 -0.06416 0.00006 0.00002 0.01029 125 2S -0.00010 0.18126 -0.00015 -0.00054 -0.17266 126 18 O 1S 0.01470 -0.04984 -0.04007 -0.02617 0.00119 127 2S 0.26060 -0.36232 -0.94378 0.06588 -0.02151 128 2PX -0.01770 -0.00631 -0.05332 0.03035 -0.04161 129 2PY -0.02382 0.07153 -0.04090 0.03678 0.04482 130 2PZ 0.01769 -0.00741 0.00702 -0.02088 0.02918 131 3S -0.82366 1.47254 3.20322 0.03482 0.05257 132 3PX 0.14459 0.21237 0.49510 -0.33017 1.16953 133 3PY -0.28256 0.22334 1.09319 -0.06782 -0.40329 134 3PZ -0.00168 -0.21691 -0.27026 0.14163 -0.74095 135 4XX 0.04735 0.43953 0.08270 -0.00706 0.12985 136 4YY -0.17806 -0.49109 0.28960 -0.16379 -0.29219 137 4ZZ 0.09564 -0.15935 -0.39875 -0.01126 0.23176 138 4XY 0.21381 -0.17147 -0.17598 -0.45478 0.73032 139 4XZ 0.04557 -0.50848 -0.22172 -0.15693 -0.27727 140 4YZ 0.02088 0.04611 0.02947 0.26675 -0.42581 141 19 O 1S -0.01461 -0.04985 0.04010 0.02616 0.00100 142 2S -0.26014 -0.36232 0.94392 -0.06607 -0.02143 143 2PX 0.01773 -0.00622 0.05326 -0.03062 -0.04145 144 2PY -0.02364 -0.07157 -0.04091 0.03646 -0.04507 145 2PZ -0.01770 -0.00747 -0.00700 0.02108 0.02905 146 3S 0.82146 1.47238 -3.20395 -0.03407 0.05401 147 3PX -0.14503 0.21199 -0.49473 0.33766 1.16719 148 3PY -0.28238 -0.22322 1.09332 -0.06534 0.40316 149 3PZ 0.00210 -0.21693 0.27032 -0.14639 -0.73993 150 4XX -0.04818 0.43941 -0.08293 0.00793 0.12968 151 4YY 0.17902 -0.49096 -0.28924 0.16182 -0.29300 152 4ZZ -0.09542 -0.15926 0.39889 0.01267 0.23158 153 4XY 0.21357 0.17172 -0.17633 -0.45940 -0.72719 154 4XZ -0.04461 -0.50845 0.22192 0.15502 -0.27839 155 4YZ 0.02099 -0.04601 0.02950 0.26949 0.42400 156 20 C 1S -0.01745 0.02566 -0.10053 0.00388 0.02890 157 2S 0.00412 -0.06345 -0.63336 0.20390 -0.20271 158 2PX -0.02919 0.22935 -0.24526 0.13391 0.32550 159 2PY -0.27675 -0.17668 -0.24850 -0.23416 -0.09398 160 2PZ -0.02583 -0.18639 0.01823 -0.07640 -0.23168 161 3S 0.62935 -0.64571 5.68931 -0.65838 -0.96012 162 3PX 0.14700 0.23326 -0.84044 0.12474 0.41061 163 3PY -0.66062 -0.15275 -2.19771 0.18083 -0.30249 164 3PZ -0.16821 -0.24477 1.97493 -0.39557 -0.33742 165 4XX -0.38283 0.02163 -0.14739 -0.16477 -0.23879 166 4YY 0.60793 -0.04136 0.44174 0.44630 0.21055 167 4ZZ -0.10291 0.01648 -0.14847 -0.30447 -0.04773 168 4XY -0.04870 0.21652 0.03088 -0.44305 0.14705 169 4XZ -0.09832 0.22481 -0.35891 0.19175 0.38354 170 4YZ -0.21458 -0.23362 -0.20302 0.54141 -0.09717 171 21 H 1S -0.19046 -0.04297 -0.15205 0.32109 0.04604 172 2S 0.17962 0.04772 0.67124 -0.26535 0.01447 173 22 C 1S 0.01740 0.02576 0.10053 -0.00369 0.02891 174 2S -0.00403 -0.06298 0.63342 -0.20522 -0.20151 175 2PX 0.02874 0.22956 0.24525 -0.13177 0.32634 176 2PY -0.27704 0.17606 -0.24853 -0.23354 0.09553 177 2PZ 0.02619 -0.18633 -0.01817 0.07487 -0.23211 178 3S -0.62816 -0.65014 -5.68924 0.65214 -0.96308 179 3PX -0.14734 0.23318 0.84062 -0.12207 0.41138 180 3PY -0.66098 0.15023 -2.19786 0.18275 0.30189 181 3PZ 0.16850 -0.24531 -1.97487 0.39331 -0.33950 182 4XX 0.38278 0.02234 0.14723 0.16324 -0.24000 183 4YY -0.60784 -0.04268 -0.44167 -0.44491 0.21351 184 4ZZ 0.10292 0.01677 0.14854 0.30409 -0.04961 185 4XY -0.04826 -0.21665 0.03096 -0.44405 -0.14426 186 4XZ 0.09796 0.22521 0.35897 -0.18926 0.38469 187 4YZ -0.21502 0.23275 -0.20317 0.54205 0.09379 188 23 H 1S 0.19053 -0.04233 0.15215 -0.32083 0.04802 189 2S -0.17983 0.04702 -0.67137 0.26542 0.01293 176 177 178 179 180 V V V V V Eigenvalues -- 2.94339 3.13276 3.13758 4.01181 4.12435 1 1 C 1S -0.00653 -0.05214 0.02009 0.02129 0.00014 2 2S 0.09696 -0.35712 -0.32864 -0.35016 -0.48662 3 2PX -0.12175 0.00974 0.02297 -0.00070 0.00830 4 2PY 0.12842 0.00597 -0.09205 -0.01531 -0.00339 5 2PZ 0.31020 0.10857 -0.17195 0.01100 0.03418 6 3S 0.71193 2.19417 -0.31306 0.34418 1.33349 7 3PX -0.58031 0.09662 -0.21531 0.02622 -0.03062 8 3PY 0.20490 1.00327 -0.07214 0.22745 0.79762 9 3PZ 1.32164 -0.06954 -0.12065 -0.14608 -0.03003 10 4XX -0.20200 0.04302 0.10822 0.15657 0.15386 11 4YY 0.06429 -0.29907 0.37344 0.12160 0.12418 12 4ZZ 0.21650 0.32916 -0.32806 0.15172 0.17898 13 4XY -0.24066 -0.02028 -0.00160 0.00230 -0.00898 14 4XZ 0.06499 -0.27473 0.27255 -0.01695 -0.08279 15 4YZ 0.56789 -0.01046 -0.00980 -0.02033 0.01423 16 2 H 1S -0.01990 0.12497 -0.16483 -0.01642 -0.00036 17 2S 0.04837 0.11955 0.09069 0.10145 0.20421 18 3 C 1S 0.00194 0.03545 -0.04249 0.01054 -0.02466 19 2S -0.01620 -0.24350 -0.02638 -0.10511 0.30077 20 2PX -0.06395 -0.00056 0.00424 -0.01507 -0.03557 21 2PY 0.40660 -0.03704 0.05012 -0.00431 -0.02134 22 2PZ 0.24599 0.10813 -0.05051 0.02216 0.05302 23 3S -0.21722 -1.38563 1.17606 -0.05869 -0.98092 24 3PX -0.16114 -0.34374 0.13387 -0.01881 -0.10293 25 3PY 1.38283 -0.31120 0.32655 0.00343 -0.27407 26 3PZ 0.97320 0.63027 -0.45363 0.03580 0.48331 27 4XX -0.00475 0.24462 -0.22839 0.06134 -0.06957 28 4YY 0.64534 -0.23501 0.28358 0.04514 -0.22620 29 4ZZ -0.62286 0.15404 -0.09414 0.01937 -0.19279 30 4XY 0.13864 0.05690 -0.14533 -0.01291 0.00190 31 4XZ 0.18789 -0.05266 0.07176 0.02767 0.03250 32 4YZ -0.36692 -0.47009 0.54586 -0.00454 -0.02980 33 4 C 1S -0.00195 -0.03545 0.04250 0.01052 0.02384 34 2S 0.01620 0.24356 0.02640 -0.10472 -0.29499 35 2PX 0.06400 0.00053 -0.00422 -0.01510 0.03568 36 2PY 0.40652 -0.03708 0.05013 0.00435 -0.02160 37 2PZ -0.24610 -0.10815 0.05050 0.02218 -0.05313 38 3S 0.21729 1.38570 -1.17603 -0.05942 0.98289 39 3PX 0.16135 0.34370 -0.13375 -0.01869 0.10260 40 3PY 1.38257 -0.31136 0.32672 -0.00317 -0.27381 41 3PZ -0.97357 -0.63021 0.45355 0.03602 -0.48290 42 4XX 0.00476 -0.24463 0.22836 0.06125 0.06632 43 4YY -0.64554 0.23477 -0.28329 0.04491 0.22312 44 4ZZ 0.62303 -0.15381 0.09390 0.01919 0.18955 45 4XY 0.13843 0.05699 -0.14544 0.01290 0.00194 46 4XZ -0.18795 0.05253 -0.07167 0.02767 -0.03248 47 4YZ -0.36652 -0.47023 0.54598 0.00452 -0.02983 48 5 C 1S 0.00654 0.05214 -0.02009 0.02129 -0.00071 49 2S -0.09692 0.35707 0.32857 -0.35025 0.49015 50 2PX 0.12175 -0.00973 -0.02296 -0.00069 -0.00818 51 2PY 0.12832 0.00593 -0.09201 0.01529 -0.00364 52 2PZ -0.31022 -0.10857 0.17199 0.01103 -0.03398 53 3S -0.71208 -2.19414 0.31318 0.34461 -1.33224 54 3PX 0.58010 -0.09651 0.21529 0.02602 0.03091 55 3PY 0.20457 1.00342 -0.07204 -0.22767 0.79777 56 3PZ -1.32181 0.06915 0.12051 -0.14602 0.02929 57 4XX 0.20194 -0.04295 -0.10830 0.15657 -0.15584 58 4YY -0.06398 0.29909 -0.37342 0.12165 -0.12646 59 4ZZ -0.21674 -0.32922 0.32814 0.15176 -0.18070 60 4XY -0.24063 -0.02018 -0.00173 -0.00229 -0.00918 61 4XZ -0.06491 0.27471 -0.27248 -0.01697 0.08242 62 4YZ 0.56787 -0.01064 -0.00957 0.02032 0.01429 63 6 H 1S 0.01989 -0.12500 0.16478 -0.01645 0.00066 64 2S -0.04838 -0.11962 -0.09075 0.10149 -0.20481 65 7 C 1S -0.00079 0.04247 -0.01462 -0.00348 -0.01455 66 2S 0.02982 0.23158 0.15367 0.15353 0.53357 67 2PX -0.07580 0.06200 -0.06472 0.01320 -0.00694 68 2PY -0.12476 0.03601 -0.03852 0.02595 -0.00328 69 2PZ 0.08796 -0.08294 0.04308 -0.02070 -0.05050 70 3S 0.15519 -1.84690 0.02704 -0.26552 -1.18409 71 3PX -0.49729 0.57183 0.12106 0.15400 0.62722 72 3PY -0.75712 -0.29865 -0.13932 0.01255 -0.38965 73 3PZ 0.25207 -0.29482 0.04199 -0.08373 -0.13361 74 4XX 0.18937 -0.02246 0.00562 -0.07035 -0.17335 75 4YY -0.36489 -0.03017 0.00686 -0.03273 -0.21005 76 4ZZ 0.18382 0.05646 -0.13575 -0.05662 -0.19113 77 4XY 0.07607 -0.15432 0.18495 -0.01804 -0.00113 78 4XZ -0.22098 0.11095 -0.06755 0.04178 0.05871 79 4YZ -0.09458 0.12343 -0.17094 0.00162 0.00194 80 8 H 1S -0.02203 0.07025 0.10052 0.03219 0.12430 81 2S -0.02851 0.04629 -0.10958 -0.02977 -0.03749 82 9 H 1S 0.01128 0.01647 0.00716 0.00453 0.00975 83 2S 0.03330 -0.02636 -0.06465 -0.02354 -0.18448 84 10 C 1S 0.00079 -0.04247 0.01462 -0.00347 0.01354 85 2S -0.02983 -0.23153 -0.15362 0.15351 -0.52722 86 2PX 0.07579 -0.06200 0.06470 0.01318 0.00692 87 2PY -0.12478 0.03603 -0.03854 -0.02597 -0.00343 88 2PZ -0.08793 0.08293 -0.04309 -0.02070 0.05046 89 3S -0.15513 1.84681 -0.02714 -0.26572 1.18679 90 3PX 0.49727 -0.57171 -0.12099 0.15422 -0.62663 91 3PY -0.75722 -0.29860 -0.13937 -0.01244 -0.38948 92 3PZ -0.25174 0.29511 -0.04187 -0.08371 0.13375 93 4XX -0.18930 0.02239 -0.00561 -0.07031 0.16928 94 4YY 0.36483 0.03023 -0.00698 -0.03271 0.20655 95 4ZZ -0.18383 -0.05649 0.13582 -0.05660 0.18715 96 4XY 0.07611 -0.15436 0.18497 0.01806 -0.00119 97 4XZ 0.22093 -0.11091 0.06750 0.04179 -0.05873 98 4YZ -0.09485 0.12340 -0.17088 -0.00163 0.00198 99 11 H 1S 0.02205 -0.07026 -0.10048 0.03224 -0.12389 100 2S 0.02855 -0.04619 0.10964 -0.02980 0.03673 101 12 H 1S -0.01129 -0.01645 -0.00716 0.00451 -0.00933 102 2S -0.03330 0.02631 0.06461 -0.02364 0.18326 103 13 H 1S 0.00507 -0.21479 0.21439 0.00763 0.02704 104 2S -0.02161 -0.06657 -0.00721 -0.00078 -0.14085 105 14 H 1S -0.00508 0.21477 -0.21439 0.00770 -0.02674 106 2S 0.02161 0.06657 0.00722 -0.00085 0.13995 107 15 C 1S 0.00001 0.00002 0.00001 -0.12394 0.00025 108 2S -0.00006 0.00004 0.00003 0.95560 -0.00113 109 2PX -0.00006 0.00001 0.00001 -0.16551 0.00001 110 2PY 0.05138 -0.24427 -0.21413 -0.00001 0.05156 111 2PZ 0.00002 -0.00003 -0.00002 0.08556 -0.00001 112 3S -0.00029 -0.00013 -0.00009 -2.06871 -0.00247 113 3PX -0.00006 -0.00006 -0.00004 -0.78679 -0.00050 114 3PY 0.04748 -0.62907 -0.54777 0.00004 0.38791 115 3PZ 0.00004 -0.00004 -0.00004 0.18707 0.00052 116 4XX 0.00003 0.00004 0.00004 -0.59084 0.00082 117 4YY -0.00008 -0.00004 -0.00003 -0.37875 0.00100 118 4ZZ 0.00007 0.00008 0.00007 -0.54380 0.00088 119 4XY 0.03207 -0.31443 -0.27704 -0.00002 -0.11060 120 4XZ 0.00001 -0.00002 -0.00003 0.03176 0.00008 121 4YZ 0.00787 0.13871 0.12338 0.00000 0.00778 122 16 H 1S 0.00001 0.00000 0.00000 0.21767 0.00006 123 2S 0.00002 0.00001 0.00001 -0.05425 0.00035 124 17 H 1S -0.00001 -0.00001 -0.00001 0.24393 -0.00001 125 2S 0.00002 0.00002 0.00003 0.04126 0.00016 126 18 O 1S -0.00818 0.00900 0.00162 -0.39385 -0.40284 127 2S -0.02817 -0.37937 -0.31931 -0.40216 -0.63419 128 2PX 0.02231 -0.01399 -0.00488 -0.04677 -0.04912 129 2PY -0.00407 0.02350 0.02234 -0.13944 -0.16615 130 2PZ -0.00995 -0.01892 -0.01593 0.04424 0.03964 131 3S 0.23011 1.26436 1.14226 4.81423 5.56399 132 3PX -0.00854 1.19527 1.04469 0.11547 0.85416 133 3PY 0.05893 0.01984 0.00981 0.97375 0.87201 134 3PZ -0.01632 -0.65562 -0.58348 -0.16613 -0.61656 135 4XX 0.00290 0.35194 0.29750 -1.26866 -1.15543 136 4YY -0.03985 -0.25964 -0.24335 -1.17529 -1.26463 137 4ZZ -0.00592 0.19255 0.14271 -1.33760 -1.38037 138 4XY -0.03964 0.36815 0.32378 -0.09150 0.14430 139 4XZ -0.03674 -0.33621 -0.30746 -0.08599 -0.24450 140 4YZ 0.02822 -0.19795 -0.16589 0.00695 -0.11729 141 19 O 1S 0.00818 -0.00901 -0.00163 -0.39386 0.40264 142 2S 0.02816 0.37939 0.31931 -0.40219 0.63384 143 2PX -0.02229 0.01400 0.00489 -0.04677 0.04936 144 2PY -0.00405 0.02353 0.02237 0.13945 -0.16604 145 2PZ 0.00995 0.01891 0.01593 0.04426 -0.03975 146 3S -0.23002 -1.26451 -1.14229 4.81438 -5.56109 147 3PX 0.00823 -1.19530 -1.04468 0.11551 -0.85409 148 3PY 0.05878 0.01988 0.00982 -0.97372 0.87117 149 3PZ 0.01650 0.65581 0.58361 -0.16631 0.61638 150 4XX -0.00293 -0.35183 -0.29740 -1.26870 1.15509 151 4YY 0.03992 0.25957 0.24327 -1.17537 1.26393 152 4ZZ 0.00583 -0.19268 -0.14284 -1.33766 1.37986 153 4XY -0.03945 0.36820 0.32381 0.09153 0.14398 154 4XZ 0.03679 0.33628 0.30752 -0.08601 0.24414 155 4YZ 0.02811 -0.19801 -0.16593 -0.00694 -0.11708 156 20 C 1S -0.00367 -0.05435 -0.03781 0.00126 0.08463 157 2S -0.00771 -0.11729 -0.14655 0.15168 -0.85536 158 2PX 0.01486 -0.28902 -0.27620 0.06705 -0.15688 159 2PY -0.01926 0.18227 0.14677 -0.04213 -0.10590 160 2PZ -0.00815 0.16432 0.12547 0.02323 0.05902 161 3S 0.26697 2.62544 2.08993 -0.95620 2.92360 162 3PX -0.17788 -0.84816 -0.76518 0.33897 -1.42617 163 3PY -0.16180 -0.37646 -0.22326 -0.07608 -0.59845 164 3PZ 0.15788 1.38057 1.23387 -0.43870 1.69739 165 4XX -0.01332 0.19922 0.17148 0.01432 0.46801 166 4YY 0.04302 -0.19534 -0.14087 -0.01772 0.52733 167 4ZZ -0.02465 -0.01150 0.04014 0.01126 0.39747 168 4XY -0.08452 -0.33232 -0.31360 -0.07757 0.00822 169 4XZ 0.00127 -0.36054 -0.34544 0.05410 -0.15222 170 4YZ 0.10925 0.27013 0.22166 0.06952 -0.01165 171 21 H 1S 0.08593 0.13716 0.10026 0.08415 -0.01852 172 2S 0.01987 0.20350 0.21260 -0.07806 0.50095 173 22 C 1S 0.00367 0.05434 0.03781 0.00124 -0.08561 174 2S 0.00775 0.11737 0.14663 0.15182 0.86176 175 2PX -0.01494 0.28902 0.27620 0.06704 0.15717 176 2PY -0.01928 0.18225 0.14676 0.04211 -0.10553 177 2PZ 0.00821 -0.16427 -0.12542 0.02324 -0.05917 178 3S -0.26672 -2.62530 -2.08985 -0.95610 -2.92148 179 3PX 0.17781 0.84816 0.76524 0.33901 1.42616 180 3PY -0.16191 -0.37653 -0.22334 0.07586 -0.59861 181 3PZ -0.15782 -1.38040 -1.23378 -0.43851 -1.69744 182 4XX 0.01336 -0.19928 -0.17155 0.01428 -0.47208 183 4YY -0.04305 0.19533 0.14085 -0.01785 -0.53088 184 4ZZ 0.02466 0.01155 -0.04009 0.01118 -0.40136 185 4XY -0.08450 -0.33234 -0.31362 0.07760 0.00812 186 4XZ -0.00137 0.36047 0.34539 0.05413 0.15233 187 4YZ 0.10922 0.27008 0.22162 -0.06954 -0.01170 188 23 H 1S -0.08596 -0.13716 -0.10027 0.08420 0.01900 189 2S -0.01991 -0.20348 -0.21262 -0.07812 -0.50183 181 182 183 184 185 V V V V V Eigenvalues -- 4.12773 4.22310 4.28838 4.36077 4.37991 1 1 C 1S -0.10300 -0.11082 0.00690 0.03323 -0.19978 2 2S 0.63382 0.56299 -0.06324 -0.05307 0.75274 3 2PX 0.02041 0.05660 0.00893 0.00104 0.02357 4 2PY 0.04706 -0.03490 0.02493 -0.01998 -0.05243 5 2PZ 0.05364 -0.12200 0.04173 -0.05455 0.08302 6 3S 0.21167 0.58900 -0.18171 -0.07707 1.41552 7 3PX 0.02629 -0.18216 -0.07260 0.08905 0.07498 8 3PY 0.01051 0.05855 0.00212 -0.01303 0.65993 9 3PZ -0.05891 0.21448 0.05949 0.09839 0.04523 10 4XX -0.35851 -0.33481 0.04021 0.04391 -0.69448 11 4YY -0.40637 -0.44940 0.03334 0.11955 -0.64351 12 4ZZ -0.28648 -0.45921 0.10198 0.00837 -0.55291 13 4XY 0.03073 0.04267 -0.02454 0.02965 0.02056 14 4XZ -0.07284 -0.01761 -0.01911 -0.00590 -0.10661 15 4YZ 0.00648 -0.11338 0.04784 -0.03078 0.03358 16 2 H 1S 0.05964 0.04749 0.00785 -0.02031 0.08246 17 2S -0.08754 -0.12406 0.01704 0.03337 0.05224 18 3 C 1S -0.19028 0.18106 -0.13471 0.18629 -0.20256 19 2S 1.30223 -0.98155 0.76690 -0.99159 1.24540 20 2PX 0.01600 0.02949 0.00632 -0.02436 0.02510 21 2PY 0.05782 -0.05010 0.03793 -0.02349 -0.15014 22 2PZ -0.00261 -0.11868 0.06642 -0.06849 0.03162 23 3S 0.43057 -0.86306 0.39938 -0.65926 0.31040 24 3PX -0.04789 -0.03731 -0.01641 0.04624 -0.23237 25 3PY -0.06407 0.04980 0.01275 -0.00355 0.07488 26 3PZ 0.06349 0.23134 -0.07150 0.11542 0.35728 27 4XX -0.74221 0.69635 -0.51578 0.70794 -0.78067 28 4YY -0.70143 0.61154 -0.47317 0.63222 -0.97495 29 4ZZ -0.76212 0.75275 -0.54296 0.71347 -0.76653 30 4XY -0.00398 -0.02521 -0.00235 0.01239 -0.02203 31 4XZ 0.01004 -0.01211 0.02129 -0.03392 -0.00278 32 4YZ -0.00251 0.04908 -0.01559 -0.00420 -0.01319 33 4 C 1S -0.19039 0.18100 -0.13464 0.18662 0.20242 34 2S 1.30370 -0.98106 0.76632 -0.99360 -1.24464 35 2PX 0.01581 0.02947 0.00635 -0.02438 -0.02511 36 2PY -0.05773 0.05011 -0.03797 0.02326 -0.15015 37 2PZ -0.00231 -0.11866 0.06637 -0.06856 -0.03155 38 3S 0.42527 -0.86355 0.39974 -0.66029 -0.31005 39 3PX -0.04845 -0.03744 -0.01644 0.04647 0.23231 40 3PY 0.06559 -0.04960 -0.01282 0.00380 0.07472 41 3PZ 0.06606 0.23177 -0.07175 0.11512 -0.35733 42 4XX -0.74250 0.69613 -0.51550 0.70918 0.78012 43 4YY -0.70255 0.61114 -0.47273 0.63382 0.97447 44 4ZZ -0.76307 0.75247 -0.54260 0.71475 0.76601 45 4XY 0.00399 0.02519 0.00237 -0.01242 -0.02196 46 4XZ 0.01020 -0.01208 0.02126 -0.03393 0.00282 47 4YZ 0.00265 -0.04901 0.01554 0.00418 -0.01327 48 5 C 1S -0.10299 -0.11086 0.00692 0.03344 0.19970 49 2S 0.63114 0.56289 -0.06302 -0.05392 -0.75243 50 2PX 0.02047 0.05659 0.00891 0.00105 -0.02359 51 2PY -0.04703 0.03486 -0.02491 0.01993 -0.05244 52 2PZ 0.05382 -0.12197 0.04169 -0.05471 -0.08297 53 3S 0.21875 0.58995 -0.18256 -0.07836 -1.41507 54 3PX 0.02605 -0.18214 -0.07252 0.08903 -0.07503 55 3PY -0.01478 -0.05899 -0.00160 0.01361 0.65982 56 3PZ -0.05908 0.21457 0.05948 0.09828 -0.04543 57 4XX -0.35766 -0.33486 0.04020 0.04467 0.69428 58 4YY -0.40566 -0.44938 0.03329 0.12024 0.64321 59 4ZZ -0.28546 -0.45926 0.10193 0.00889 0.55265 60 4XY -0.03070 -0.04267 0.02453 -0.02967 0.02061 61 4XZ -0.07327 -0.01765 -0.01903 -0.00580 0.10661 62 4YZ -0.00650 0.11336 -0.04780 0.03086 0.03353 63 6 H 1S 0.05964 0.04751 0.00785 -0.02038 -0.08242 64 2S -0.08645 -0.12395 0.01692 0.03334 -0.05229 65 7 C 1S -0.16659 -0.27397 -0.01257 0.03686 -0.14555 66 2S 1.05699 1.43480 0.08075 -0.21209 0.92171 67 2PX -0.00376 0.02894 0.00402 -0.03258 0.03212 68 2PY 0.02774 0.00367 0.00604 -0.00005 -0.04600 69 2PZ 0.00003 -0.01928 0.01523 -0.02699 -0.00129 70 3S 0.45485 1.16061 0.14581 -0.11295 0.17962 71 3PX 0.08493 -0.06502 -0.03700 0.07527 0.10579 72 3PY -0.03718 -0.08202 -0.05349 0.01185 -0.05408 73 3PZ -0.04806 0.02904 -0.03550 0.11933 -0.31033 74 4XX -0.66995 -1.04072 -0.04520 0.13875 -0.58042 75 4YY -0.57814 -0.90587 -0.04685 0.13137 -0.66277 76 4ZZ -0.66445 -1.02842 -0.05433 0.14435 -0.54411 77 4XY 0.00558 0.02543 0.00111 -0.01230 0.02347 78 4XZ -0.00042 -0.03212 0.01161 -0.01209 -0.02704 79 4YZ -0.00896 -0.00804 -0.00245 0.00567 -0.03004 80 8 H 1S 0.06603 0.07178 -0.00417 0.00006 0.02482 81 2S -0.15143 -0.27590 -0.06140 0.13374 -0.20286 82 9 H 1S 0.06812 0.08768 -0.00115 -0.02105 0.08582 83 2S -0.19167 -0.25764 0.00874 -0.04884 -0.15906 84 10 C 1S -0.16668 -0.27400 -0.01251 0.03688 0.14550 85 2S 1.05996 1.43517 0.08009 -0.21214 -0.92144 86 2PX -0.00381 0.02895 0.00402 -0.03261 -0.03209 87 2PY -0.02772 -0.00367 -0.00605 0.00002 -0.04599 88 2PZ -0.00024 -0.01929 0.01525 -0.02700 0.00133 89 3S 0.44853 1.16004 0.14630 -0.11256 -0.17949 90 3PX 0.08838 -0.06481 -0.03735 0.07537 -0.10580 91 3PY 0.03931 0.08223 0.05318 -0.01183 -0.05396 92 3PZ -0.04870 0.02882 -0.03535 0.11954 0.31027 93 4XX -0.67093 -1.04090 -0.04488 0.13880 0.58023 94 4YY -0.57934 -0.90604 -0.04647 0.13142 0.66257 95 4ZZ -0.66552 -1.02857 -0.05403 0.14436 0.54394 96 4XY -0.00557 -0.02546 -0.00110 0.01231 0.02344 97 4XZ -0.00010 -0.03209 0.01157 -0.01205 0.02702 98 4YZ 0.00891 0.00798 0.00244 -0.00570 -0.03010 99 11 H 1S 0.06673 0.07182 -0.00425 0.00008 -0.02482 100 2S -0.15161 -0.27596 -0.06129 0.13374 0.20276 101 12 H 1S 0.06814 0.08772 -0.00119 -0.02112 -0.08578 102 2S -0.19272 -0.25770 0.00890 -0.04887 0.15907 103 13 H 1S 0.07588 -0.05786 0.06031 -0.08985 0.04493 104 2S -0.19345 0.08328 -0.09697 0.16662 -0.26642 105 14 H 1S 0.07601 -0.05784 0.06025 -0.08994 -0.04485 106 2S -0.19420 0.08311 -0.09688 0.16699 0.26627 107 15 C 1S 0.06789 -0.06145 -0.42862 -0.17065 0.00014 108 2S -0.26772 0.31286 2.39259 1.13116 -0.00087 109 2PX -0.01370 -0.00854 -0.14974 -0.07003 0.00005 110 2PY -0.00014 -0.00001 0.00006 0.00002 -0.00601 111 2PZ 0.00848 -0.01769 0.07123 0.00903 0.00000 112 3S -0.74275 0.52666 2.26375 0.82144 -0.00071 113 3PX -0.18657 0.12148 0.01991 -0.02622 -0.00003 114 3PY -0.00102 -0.00010 0.00009 -0.00013 -0.17734 115 3PZ 0.13634 0.02835 -0.14171 0.17704 -0.00016 116 4XX 0.20208 -0.22640 -1.67879 -0.75733 0.00060 117 4YY 0.24031 -0.23807 -1.86092 -0.78495 0.00062 118 4ZZ 0.23544 -0.22923 -1.60921 -0.67899 0.00055 119 4XY 0.00028 0.00004 0.00000 0.00003 0.03137 120 4XZ 0.03817 -0.01918 0.03398 0.05070 -0.00003 121 4YZ -0.00002 0.00000 -0.00003 -0.00002 -0.01149 122 16 H 1S 0.02021 0.01065 0.05888 0.05654 -0.00005 123 2S 0.08302 -0.03986 -0.53087 -0.14935 0.00011 124 17 H 1S 0.00287 -0.00856 0.09798 0.01492 -0.00001 125 2S 0.05659 -0.11190 -0.43828 -0.26354 0.00022 126 18 O 1S -0.02956 0.02761 0.08769 0.05968 0.09832 127 2S -0.07541 0.07153 -0.03072 0.03480 0.08392 128 2PX 0.04518 -0.03054 -0.04023 0.03319 0.03979 129 2PY -0.01054 0.00976 0.06796 0.05895 0.05573 130 2PZ -0.01373 0.00786 0.01263 -0.02925 -0.01995 131 3S 0.50793 -0.50831 -0.92838 -0.87296 -1.11629 132 3PX 0.01213 -0.04630 -0.04677 -0.07122 -0.00079 133 3PY 0.16765 -0.13662 0.07233 -0.02224 -0.12714 134 3PZ -0.07334 0.05823 0.05928 -0.04051 0.01713 135 4XX -0.04254 0.05041 0.32253 0.29649 0.36357 136 4YY -0.09161 0.09559 0.51921 0.26085 0.33347 137 4ZZ -0.06530 0.06979 0.22699 0.23766 0.36652 138 4XY 0.04569 -0.04984 -0.18208 -0.03607 0.02552 139 4XZ -0.08156 0.05309 -0.02579 -0.12289 -0.04384 140 4YZ -0.04609 0.03492 0.07184 -0.03695 -0.02135 141 19 O 1S -0.03167 0.02740 0.08786 0.05953 -0.09842 142 2S -0.07876 0.07115 -0.03045 0.03465 -0.08400 143 2PX 0.04492 -0.03057 -0.04017 0.03314 -0.03983 144 2PY 0.01140 -0.00965 -0.06797 -0.05885 0.05582 145 2PZ -0.01352 0.00789 0.01260 -0.02925 0.01999 146 3S 0.53730 -0.50525 -0.93076 -0.87128 1.11774 147 3PX 0.01665 -0.04582 -0.04717 -0.07120 0.00094 148 3PY -0.17224 0.13615 -0.07189 0.02207 -0.12720 149 3PZ -0.07665 0.05791 0.05956 -0.04053 -0.01710 150 4XX -0.04862 0.04978 0.32298 0.29589 -0.36401 151 4YY -0.09826 0.09490 0.51971 0.26030 -0.33393 152 4ZZ -0.07252 0.06904 0.22752 0.23710 -0.36691 153 4XY -0.04644 0.04976 0.18215 0.03611 0.02545 154 4XZ -0.08285 0.05297 -0.02563 -0.12283 0.04399 155 4YZ 0.04671 -0.03486 -0.07185 0.03695 -0.02139 156 20 C 1S -0.18326 0.10054 0.09057 -0.27579 0.12034 157 2S 1.21006 -0.54818 -0.32803 1.45104 -0.95942 158 2PX 0.05612 -0.00607 -0.00607 0.02187 -0.01400 159 2PY -0.07532 0.05435 -0.01799 -0.04596 -0.08728 160 2PZ -0.02640 -0.00179 0.03051 -0.09479 0.02038 161 3S 0.34634 -0.35560 -0.20496 1.13129 -0.45597 162 3PX 0.01184 -0.20418 0.06629 0.03550 0.26333 163 3PY 0.02916 -0.09949 0.20174 0.04224 -0.02996 164 3PZ -0.08338 0.15604 -0.12773 0.20003 0.05393 165 4XX -0.75867 0.37112 0.27083 -1.08510 0.58721 166 4YY -0.66629 0.34384 0.26063 -0.94474 0.65287 167 4ZZ -0.74006 0.40159 0.32022 -1.06014 0.53482 168 4XY 0.02145 -0.03177 -0.01098 0.03344 -0.03563 169 4XZ 0.03332 -0.05189 0.02876 0.05811 -0.01304 170 4YZ 0.00121 0.01905 -0.02274 0.00515 0.00504 171 21 H 1S 0.08552 -0.01536 -0.08031 0.09935 -0.05370 172 2S -0.18023 0.25277 -0.01518 -0.23729 0.12480 173 22 C 1S -0.18283 0.10056 0.09052 -0.27592 -0.12003 174 2S 1.20566 -0.54850 -0.32753 1.45220 0.95778 175 2PX 0.05530 -0.00614 -0.00598 0.02188 0.01399 176 2PY 0.07585 -0.05431 0.01794 0.04586 -0.08732 177 2PZ -0.02610 -0.00175 0.03046 -0.09478 -0.02027 178 3S 0.36188 -0.35398 -0.20633 1.13174 0.45456 179 3PX 0.00420 -0.20501 0.06691 0.03524 -0.26335 180 3PY -0.02597 0.09977 -0.20209 -0.04246 -0.02988 181 3PZ -0.07421 0.15685 -0.12856 0.19980 -0.05421 182 4XX -0.75626 0.37132 0.27054 -1.08580 -0.58595 183 4YY -0.66361 0.34402 0.26031 -0.94552 -0.65179 184 4ZZ -0.73802 0.40172 0.31996 -1.06075 -0.53362 185 4XY -0.02147 0.03175 0.01095 -0.03349 -0.03559 186 4XZ 0.03251 -0.05197 0.02883 0.05813 0.01296 187 4YZ -0.00117 -0.01905 0.02275 -0.00515 0.00503 188 23 H 1S 0.08547 -0.01536 -0.08030 0.09937 0.05362 189 2S -0.17752 0.25298 -0.01545 -0.23758 -0.12455 186 187 188 189 V V V V Eigenvalues -- 4.44862 4.50900 4.60325 4.87096 1 1 C 1S -0.32494 0.08600 -0.02298 0.39277 2 2S 1.72560 -0.30476 0.55043 -0.87375 3 2PX 0.00028 -0.02470 0.00169 -0.04532 4 2PY -0.10206 0.06427 -0.03232 0.21923 5 2PZ -0.01359 0.08250 -0.04366 0.00574 6 3S 2.16782 -0.90186 0.12127 -5.51934 7 3PX -0.01950 0.15421 0.31109 0.05234 8 3PY 0.23907 -0.30464 0.00213 -2.02331 9 3PZ -0.10248 -0.27116 -0.03783 -0.03677 10 4XX -1.23479 0.21690 -0.24280 1.19477 11 4YY -1.24402 0.31234 -0.19373 1.21157 12 4ZZ -1.34429 0.40291 -0.32813 1.30168 13 4XY -0.03538 -0.04848 0.05221 0.04595 14 4XZ 0.10947 0.03199 0.03955 -0.05687 15 4YZ -0.01724 0.10898 -0.02983 0.00121 16 2 H 1S 0.06098 -0.02978 0.02733 -0.05775 17 2S -0.29864 0.01803 -0.01171 -0.08152 18 3 C 1S 0.01485 -0.22776 0.18750 -0.02364 19 2S -0.07497 1.10192 -0.87602 0.19531 20 2PX 0.03170 -0.02201 0.00767 -0.03081 21 2PY -0.08349 -0.08456 0.07764 0.04057 22 2PZ -0.11332 0.12293 -0.10412 0.02170 23 3S -0.55776 2.39790 -1.65053 2.53692 24 3PX -0.04404 0.12173 -0.00214 0.46810 25 3PY 0.08334 0.40536 -0.52385 0.14005 26 3PZ 0.18052 -0.68165 0.22428 -1.21923 27 4XX 0.06750 -0.82499 0.66250 -0.08840 28 4YY 0.09263 -1.03244 0.86141 -0.19241 29 4ZZ 0.16993 -0.87017 0.71313 -0.20344 30 4XY -0.02655 0.03944 0.02523 0.04574 31 4XZ -0.03534 0.02941 -0.03317 0.02864 32 4YZ 0.13443 -0.09294 0.08393 -0.13415 33 4 C 1S 0.01474 0.22768 -0.18754 0.02365 34 2S -0.07433 -1.10159 0.87613 -0.19536 35 2PX 0.03168 0.02200 -0.00765 0.03082 36 2PY 0.08351 -0.08455 0.07767 0.04055 37 2PZ -0.11329 -0.12291 0.10413 -0.02171 38 3S -0.55686 -2.39772 1.65090 -2.53690 39 3PX -0.04397 -0.12160 0.00203 -0.46807 40 3PY -0.08344 0.40547 -0.52390 0.14046 41 3PZ 0.18034 0.68147 -0.22430 1.21925 42 4XX 0.06706 0.82472 -0.66264 0.08844 43 4YY 0.09201 1.03216 -0.86151 0.19236 44 4ZZ 0.16954 0.86997 -0.71331 0.20351 45 4XY 0.02651 0.03949 0.02520 0.04575 46 4XZ -0.03533 -0.02945 0.03320 -0.02864 47 4YZ -0.13437 -0.09304 0.08399 -0.13414 48 5 C 1S -0.32493 -0.08614 0.02302 -0.39277 49 2S 1.72554 0.30536 -0.55060 0.87374 50 2PX 0.00028 0.02470 -0.00171 0.04533 51 2PY 0.10203 0.06427 -0.03232 0.21923 52 2PZ -0.01356 -0.08250 0.04367 -0.00581 53 3S 2.16763 0.90280 -0.12169 5.51940 54 3PX -0.01950 -0.15434 -0.31102 -0.05250 55 3PY -0.23903 -0.30456 0.00226 -2.02341 56 3PZ -0.10250 0.27105 0.03782 0.03731 57 4XX -1.23475 -0.21738 0.24294 -1.19473 58 4YY -1.24396 -0.31281 0.19385 -1.21157 59 4ZZ -1.34420 -0.40345 0.32833 -1.30168 60 4XY 0.03543 -0.04847 0.05220 0.04597 61 4XZ 0.10946 -0.03193 -0.03955 0.05684 62 4YZ 0.01714 0.10896 -0.02981 0.00117 63 6 H 1S 0.06098 0.02979 -0.02733 0.05777 64 2S -0.29863 -0.01822 0.01174 0.08158 65 7 C 1S 0.15483 0.29141 0.11663 -0.17100 66 2S -0.79086 -1.32789 -0.58146 0.43142 67 2PX -0.05394 -0.05424 -0.04243 -0.02025 68 2PY -0.02485 0.05014 0.01611 0.00946 69 2PZ 0.05703 0.03211 0.00605 -0.00107 70 3S -1.21221 -2.29891 -1.01396 3.92805 71 3PX 0.17618 0.15609 0.15128 -0.65373 72 3PY 0.10621 -0.32359 -0.04777 0.64201 73 3PZ -0.15412 0.00267 0.05636 0.74933 74 4XX 0.63443 1.02476 0.43312 -0.51971 75 4YY 0.53322 1.17947 0.50585 -0.59552 76 4ZZ 0.65517 1.01255 0.42358 -0.54989 77 4XY 0.08112 0.00043 0.03829 -0.09695 78 4XZ -0.08052 0.02237 -0.03038 0.06911 79 4YZ -0.07652 -0.02109 0.00166 0.09882 80 8 H 1S -0.01553 0.01869 0.01553 -0.11006 81 2S 0.16929 0.32372 0.21110 -0.09265 82 9 H 1S -0.00551 -0.02200 -0.00317 -0.13587 83 2S 0.14794 0.27664 0.04658 -0.15711 84 10 C 1S 0.15492 -0.29137 -0.11660 0.17101 85 2S -0.79129 1.32769 0.58132 -0.43146 86 2PX -0.05393 0.05423 0.04243 0.02026 87 2PY 0.02486 0.05013 0.01610 0.00945 88 2PZ 0.05704 -0.03211 -0.00606 0.00108 89 3S -1.21287 2.29843 1.01385 -3.92820 90 3PX 0.17611 -0.15603 -0.15131 0.65362 91 3PY -0.10619 -0.32365 -0.04781 0.64176 92 3PZ -0.15415 -0.00261 -0.05632 -0.74977 93 4XX 0.63469 -1.02459 -0.43298 0.51978 94 4YY 0.53363 -1.17934 -0.50576 0.59563 95 4ZZ 0.65548 -1.01234 -0.42347 0.54987 96 4XY -0.08112 0.00039 0.03831 -0.09695 97 4XZ -0.08048 -0.02240 0.03038 -0.06906 98 4YZ 0.07661 -0.02097 0.00169 0.09884 99 11 H 1S -0.01556 -0.01870 -0.01554 0.11009 100 2S 0.16940 -0.32369 -0.21107 0.09259 101 12 H 1S -0.00549 0.02202 0.00316 0.13584 102 2S 0.14805 -0.27655 -0.04652 0.15718 103 13 H 1S 0.02600 0.05787 -0.05289 0.00953 104 2S 0.00586 -0.03005 0.10347 0.20092 105 14 H 1S 0.02604 -0.05781 0.05290 -0.00954 106 2S 0.00582 0.03004 -0.10349 -0.20096 107 15 C 1S -0.04513 0.00003 -0.00001 0.00002 108 2S 0.21425 -0.00019 0.00004 -0.00004 109 2PX -0.05543 0.00000 0.00001 0.00001 110 2PY 0.00000 0.00106 -0.02509 -0.05383 111 2PZ 0.00666 0.00001 -0.00001 0.00000 112 3S -0.03255 -0.00038 0.00035 -0.00007 113 3PX -0.02964 -0.00010 0.00009 -0.00002 114 3PY 0.00001 -0.06126 -0.10469 -0.04678 115 3PZ 0.10196 -0.00008 -0.00004 -0.00003 116 4XX -0.18196 0.00012 -0.00003 0.00005 117 4YY -0.15434 0.00014 -0.00007 0.00004 118 4ZZ -0.17163 0.00011 -0.00003 0.00007 119 4XY -0.00001 -0.00812 0.02063 0.02149 120 4XZ -0.00265 -0.00001 0.00000 0.00001 121 4YZ 0.00000 -0.01137 0.00287 -0.00291 122 16 H 1S 0.04392 0.00000 -0.00002 -0.00001 123 2S -0.00085 0.00000 -0.00002 0.00000 124 17 H 1S 0.01822 0.00003 -0.00002 -0.00001 125 2S -0.07040 0.00009 -0.00002 0.00004 126 18 O 1S -0.05018 0.00614 0.07063 0.14314 127 2S -0.11595 -0.04409 0.10900 0.38787 128 2PX -0.01285 0.02064 0.03438 0.04987 129 2PY -0.01935 0.01529 0.04154 0.05880 130 2PZ 0.01894 0.00465 -0.03697 -0.02492 131 3S 0.80799 0.22509 -1.35944 -2.85335 132 3PX 0.10600 0.10673 -0.14823 -0.66255 133 3PY 0.15826 0.03397 -0.16463 -0.41691 134 3PZ -0.09113 -0.11108 0.05962 0.29684 135 4XX -0.14942 0.06116 0.26277 0.37546 136 4YY -0.12375 0.02438 0.25074 0.46336 137 4ZZ -0.18370 0.04000 0.28004 0.50522 138 4XY -0.01555 0.02517 0.05486 -0.03117 139 4XZ -0.01552 -0.02928 -0.11928 0.01064 140 4YZ 0.00832 -0.02744 -0.03853 0.01414 141 19 O 1S -0.05014 -0.00623 -0.07057 -0.14314 142 2S -0.11589 0.04392 -0.10889 -0.38788 143 2PX -0.01283 -0.02069 -0.03437 -0.04985 144 2PY 0.01934 0.01535 0.04151 0.05878 145 2PZ 0.01893 -0.00464 0.03699 0.02494 146 3S 0.80748 -0.22366 1.35857 2.85346 147 3PX 0.10590 -0.10658 0.14820 0.66253 148 3PY -0.15820 0.03372 -0.16444 -0.41689 149 3PZ -0.09108 0.11113 -0.05967 -0.29698 150 4XX -0.14931 -0.06149 -0.26254 -0.37546 151 4YY -0.12363 -0.02467 -0.25054 -0.46339 152 4ZZ -0.18358 -0.04035 -0.27985 -0.50519 153 4XY 0.01556 0.02517 0.05486 -0.03119 154 4XZ -0.01550 0.02934 0.11929 -0.01067 155 4YZ -0.00832 -0.02748 -0.03854 0.01417 156 20 C 1S 0.03355 0.04667 0.31064 0.18578 157 2S 0.05324 -0.23202 -1.25876 -0.07117 158 2PX 0.01411 0.00470 0.00587 0.07540 159 2PY -0.01683 -0.02112 -0.14751 -0.04652 160 2PZ 0.00967 -0.02961 0.10663 0.04506 161 3S -0.59232 -0.11382 -3.68960 -4.80641 162 3PX 0.01157 -0.53475 0.13448 0.43905 163 3PY -0.09405 -0.21274 0.93524 1.07445 164 3PZ -0.24075 0.51656 -0.73559 -1.72971 165 4XX 0.03738 0.17824 1.10341 0.39254 166 4YY 0.07335 0.23373 1.31693 0.58791 167 4ZZ 0.07159 0.17594 1.09345 0.47045 168 4XY -0.02967 -0.01089 0.00413 0.00300 169 4XZ -0.01269 -0.05356 -0.02105 0.01956 170 4YZ -0.01693 0.02537 0.05677 0.02249 171 21 H 1S 0.02200 0.08369 -0.05170 0.00399 172 2S -0.00232 0.33554 0.08730 -0.23165 173 22 C 1S 0.03356 -0.04648 -0.31062 -0.18582 174 2S 0.05321 0.23126 1.25870 0.07134 175 2PX 0.01412 -0.00468 -0.00588 -0.07542 176 2PY 0.01683 -0.02110 -0.14753 -0.04653 177 2PZ 0.00966 0.02968 -0.10663 -0.04508 178 3S -0.59258 0.11269 3.68962 4.80645 179 3PX 0.01178 0.53478 -0.13457 -0.43913 180 3PY 0.09406 -0.21277 0.93529 1.07459 181 3PZ -0.24085 -0.51682 0.73569 1.72964 182 4XX 0.03740 -0.17757 -1.10338 -0.39272 183 4YY 0.07339 -0.23313 -1.31689 -0.58805 184 4ZZ 0.07161 -0.17524 -1.09341 -0.47062 185 4XY 0.02966 -0.01087 0.00412 0.00300 186 4XZ -0.01268 0.05353 0.02104 -0.01954 187 4YZ 0.01694 0.02536 0.05677 0.02251 188 23 H 1S 0.02199 -0.08374 0.05170 -0.00398 189 2S -0.00228 -0.33542 -0.08722 0.23161 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05494 2 2S -0.06108 0.32600 3 2PX 0.00137 0.00135 0.34895 4 2PY 0.00186 0.00372 0.01259 0.41140 5 2PZ -0.00409 0.00570 -0.03323 0.01965 0.39185 6 3S -0.19677 0.28868 -0.04142 -0.00160 0.00462 7 3PX 0.00513 -0.00814 0.20156 -0.02642 0.03981 8 3PY -0.00719 -0.00824 -0.02145 0.13271 0.01204 9 3PZ 0.00797 -0.01693 0.04362 -0.00316 0.16555 10 4XX -0.01165 -0.01268 -0.00008 0.00550 -0.00825 11 4YY -0.01845 0.00165 -0.00442 -0.02175 -0.00237 12 4ZZ -0.01376 -0.00746 0.00382 0.00996 0.00779 13 4XY -0.00144 0.00305 0.00713 -0.00233 -0.00297 14 4XZ 0.00268 -0.00572 0.00067 -0.00585 0.00628 15 4YZ -0.00106 0.00231 -0.00357 0.00096 0.01163 16 2 H 1S -0.05975 0.11313 -0.03570 -0.26354 -0.01518 17 2S -0.01318 0.02654 -0.02585 -0.24291 0.00125 18 3 C 1S 0.01820 -0.03388 0.01248 -0.03915 -0.06920 19 2S -0.03656 0.06338 -0.02888 0.07811 0.14400 20 2PX -0.01017 0.01982 0.18249 -0.00827 0.15743 21 2PY 0.03661 -0.07638 0.00836 -0.05070 -0.15693 22 2PZ 0.07343 -0.14773 0.12422 -0.15366 -0.18240 23 3S 0.00947 0.01598 -0.01395 0.09104 0.06287 24 3PX 0.00716 -0.00750 0.12105 -0.02349 0.07217 25 3PY 0.00664 -0.01372 -0.00595 0.00955 -0.08829 26 3PZ 0.00572 -0.03328 0.06024 -0.05156 -0.01033 27 4XX 0.00197 -0.00391 0.00460 -0.00268 -0.00489 28 4YY 0.00121 -0.00332 0.00045 -0.01327 -0.00352 29 4ZZ -0.00362 0.00683 -0.00425 0.00905 -0.00331 30 4XY 0.00128 -0.00250 -0.00553 0.00056 -0.00434 31 4XZ 0.00125 -0.00243 -0.00985 -0.00317 -0.00244 32 4YZ -0.00482 0.00896 -0.00406 -0.00230 0.00890 33 4 C 1S -0.00341 0.00799 -0.00013 0.01144 0.00945 34 2S 0.00805 -0.01931 -0.00050 -0.02691 -0.03038 35 2PX 0.00518 -0.01249 -0.02109 -0.00683 -0.01521 36 2PY -0.01241 0.03302 0.00143 0.03368 0.03576 37 2PZ -0.00307 0.00919 -0.00883 0.00518 0.01473 38 3S -0.00219 -0.01801 0.00515 -0.08498 0.04253 39 3PX -0.00079 -0.00485 -0.02906 0.00006 0.00316 40 3PY -0.00504 0.01555 -0.01319 0.04883 -0.01169 41 3PZ 0.00764 -0.00396 -0.01655 -0.00309 -0.04323 42 4XX -0.00014 0.00036 -0.00090 0.00028 -0.00089 43 4YY -0.00101 0.00208 -0.00238 0.00429 0.00262 44 4ZZ -0.00001 -0.00008 0.00204 -0.00059 0.00258 45 4XY 0.00018 -0.00030 -0.00905 0.00091 -0.00719 46 4XZ 0.00027 -0.00062 0.00203 -0.00086 -0.00004 47 4YZ -0.00211 0.00444 -0.00466 0.00633 0.00605 48 5 C 1S -0.00459 0.00658 -0.00371 0.01012 -0.00313 49 2S 0.00658 -0.01954 0.00845 -0.02795 0.01042 50 2PX -0.00371 0.00845 -0.10395 0.02504 -0.03148 51 2PY -0.01012 0.02795 -0.02503 0.03608 -0.01684 52 2PZ -0.00313 0.01041 -0.03145 0.01682 -0.05690 53 3S 0.02759 -0.02935 0.01389 -0.03317 -0.02655 54 3PX -0.00343 0.00831 -0.09452 0.02861 -0.04064 55 3PY -0.01020 0.00626 -0.00785 -0.01048 0.02200 56 3PZ -0.00252 0.00977 -0.02865 0.01663 -0.04662 57 4XX -0.00044 -0.00028 0.00117 -0.00089 0.00130 58 4YY -0.00079 0.00055 -0.00141 0.00117 -0.00177 59 4ZZ -0.00044 -0.00001 -0.00073 -0.00036 0.00002 60 4XY -0.00018 0.00039 -0.00017 0.00082 -0.00109 61 4XZ -0.00002 -0.00047 -0.00135 -0.00009 -0.00096 62 4YZ -0.00037 0.00055 -0.00098 0.00066 0.00217 63 6 H 1S -0.00248 0.00754 -0.00733 0.00905 -0.00837 64 2S -0.00361 0.01354 -0.02064 0.02462 -0.02720 65 7 C 1S 0.01244 -0.02357 -0.03607 -0.02997 0.04416 66 2S -0.02396 0.03949 0.07421 0.05499 -0.09016 67 2PX 0.04791 -0.10349 -0.10583 -0.09322 0.15611 68 2PY 0.02374 -0.04946 -0.08842 -0.03183 0.07088 69 2PZ -0.04592 0.09406 0.13907 0.08288 -0.13093 70 3S 0.00574 0.02216 0.05717 0.11777 -0.11982 71 3PX 0.00940 -0.03227 -0.05671 -0.04711 0.07741 72 3PY 0.00508 -0.00883 -0.04981 0.00333 0.03348 73 3PZ -0.00844 0.03021 0.07259 0.04274 -0.05938 74 4XX -0.00124 0.00156 -0.00791 0.00281 -0.00508 75 4YY 0.00066 -0.00218 -0.00160 -0.00988 0.00164 76 4ZZ -0.00153 0.00225 0.00636 0.00273 0.00848 77 4XY -0.00307 0.00569 0.00321 -0.00244 -0.00650 78 4XZ 0.00456 -0.00898 -0.00380 -0.00623 0.00419 79 4YZ 0.00296 -0.00534 -0.00633 0.00254 0.00393 80 8 H 1S 0.00836 -0.01923 -0.00782 -0.00215 0.03479 81 2S 0.01324 -0.02578 0.00585 -0.01063 0.08285 82 9 H 1S 0.00784 -0.02317 -0.02370 -0.00466 0.01466 83 2S 0.01198 -0.02844 -0.06285 -0.00792 0.01757 84 10 C 1S -0.00188 0.00452 0.00258 0.00947 -0.00507 85 2S 0.00482 -0.00915 -0.01152 -0.01815 0.01180 86 2PX -0.00233 0.01074 0.01516 0.00543 -0.01074 87 2PY -0.01008 0.02605 0.02638 0.03533 -0.01528 88 2PZ 0.00332 -0.00980 -0.00896 -0.00624 0.01170 89 3S -0.00249 -0.01275 0.02496 -0.07999 0.03944 90 3PX 0.00056 0.00525 0.01175 0.00077 -0.01383 91 3PY -0.00694 0.02183 0.01115 0.05357 -0.01823 92 3PZ -0.00007 -0.00678 -0.00009 -0.00807 0.01469 93 4XX 0.00016 -0.00041 0.00365 -0.00128 0.00196 94 4YY -0.00049 0.00081 -0.00065 0.00189 -0.00247 95 4ZZ -0.00026 0.00065 -0.00200 0.00081 -0.00116 96 4XY -0.00116 0.00266 0.00330 0.00360 -0.00442 97 4XZ -0.00026 0.00086 0.00015 0.00083 -0.00124 98 4YZ 0.00106 -0.00215 -0.00485 -0.00279 0.00362 99 11 H 1S -0.00412 0.01081 0.00464 0.01089 -0.01587 100 2S -0.00540 0.01200 0.00029 0.02097 -0.02861 101 12 H 1S -0.00199 0.00840 0.02438 0.00437 -0.00382 102 2S -0.00265 0.00791 0.03233 0.01230 -0.00477 103 13 H 1S 0.01303 -0.02811 0.00994 -0.00382 -0.04387 104 2S 0.01856 -0.03297 0.02491 0.00035 -0.09600 105 14 H 1S -0.00745 0.01733 0.00072 0.01537 0.03355 106 2S -0.01207 0.02472 0.00396 0.03066 0.06994 107 15 C 1S 0.00027 0.00024 0.00298 -0.00030 0.00114 108 2S -0.00037 -0.00033 -0.00788 0.00138 -0.00187 109 2PX -0.00136 0.00248 -0.01145 0.00154 -0.00334 110 2PY 0.00231 -0.00451 0.02134 -0.00326 0.00770 111 2PZ -0.00019 0.00112 0.00274 -0.00073 0.00114 112 3S -0.00011 -0.00143 -0.01460 0.00082 -0.00542 113 3PX -0.00091 0.00222 -0.00299 0.00133 -0.00394 114 3PY 0.00177 -0.00298 0.02404 -0.00635 0.01166 115 3PZ 0.00031 -0.00114 0.01038 -0.00087 0.00566 116 4XX 0.00038 -0.00037 0.00278 -0.00051 0.00110 117 4YY -0.00008 0.00011 -0.00156 0.00022 -0.00039 118 4ZZ -0.00012 0.00031 -0.00053 0.00017 -0.00010 119 4XY -0.00018 0.00052 -0.00176 0.00062 -0.00084 120 4XZ 0.00032 -0.00043 0.00163 -0.00015 0.00077 121 4YZ -0.00046 0.00087 -0.00279 0.00053 -0.00119 122 16 H 1S 0.00153 -0.00249 0.01279 -0.00197 0.00486 123 2S 0.00193 -0.00161 0.02778 -0.00339 0.00985 124 17 H 1S -0.00090 0.00132 -0.00531 0.00104 -0.00239 125 2S -0.00194 0.00386 -0.01246 0.00334 -0.00851 126 18 O 1S -0.00086 0.00337 -0.01007 0.00120 -0.00238 127 2S 0.00268 -0.00669 0.02196 -0.00203 0.00742 128 2PX 0.00889 -0.01756 0.06627 -0.01290 0.02472 129 2PY -0.00038 -0.00094 0.00085 -0.00425 0.00146 130 2PZ 0.00866 -0.01316 0.06209 -0.01558 0.02921 131 3S 0.00061 -0.01746 0.05591 -0.00874 0.00524 132 3PX 0.00484 -0.01409 0.05225 -0.01129 0.01698 133 3PY 0.00011 -0.00345 0.00651 -0.00475 0.00072 134 3PZ 0.00749 -0.00983 0.05297 -0.01507 0.02888 135 4XX -0.00003 0.00044 -0.00442 0.00134 -0.00168 136 4YY 0.00025 0.00059 0.00046 -0.00067 0.00094 137 4ZZ 0.00030 0.00092 0.00040 0.00037 0.00115 138 4XY 0.00038 -0.00095 0.00295 -0.00044 0.00067 139 4XZ -0.00027 0.00084 -0.00236 0.00032 -0.00077 140 4YZ 0.00036 -0.00061 0.00133 0.00013 0.00079 141 19 O 1S 0.00002 -0.00146 0.00291 -0.00133 0.00101 142 2S -0.00038 0.00284 -0.00860 0.00304 -0.00527 143 2PX -0.00122 0.00717 -0.00221 0.00518 -0.00201 144 2PY 0.00050 -0.00170 0.00768 -0.00657 0.00397 145 2PZ -0.00102 0.00620 0.00801 -0.00389 0.00418 146 3S 0.00101 0.00705 -0.01490 0.00945 0.00559 147 3PX -0.00035 0.00720 0.00159 0.00442 0.00313 148 3PY 0.00003 -0.00141 0.00584 -0.00675 0.00124 149 3PZ -0.00184 0.00706 0.00302 -0.00182 -0.00072 150 4XX 0.00036 -0.00081 0.00128 -0.00060 0.00032 151 4YY -0.00018 -0.00013 -0.00076 -0.00003 -0.00104 152 4ZZ -0.00033 0.00024 -0.00126 0.00029 -0.00124 153 4XY -0.00006 -0.00026 -0.00034 0.00010 -0.00031 154 4XZ 0.00003 -0.00020 0.00061 -0.00015 0.00021 155 4YZ 0.00003 -0.00005 0.00071 -0.00019 0.00044 156 20 C 1S -0.00087 0.00340 -0.00345 0.00462 -0.00223 157 2S 0.00284 -0.00361 0.00871 -0.00685 0.00600 158 2PX 0.00614 -0.01796 0.00240 -0.00664 0.00500 159 2PY -0.00131 0.00281 -0.01762 0.01472 -0.00876 160 2PZ 0.00598 -0.01530 0.01207 -0.00694 0.00835 161 3S -0.00273 -0.01789 0.00113 -0.04083 -0.00820 162 3PX 0.00469 -0.01285 0.00854 -0.00807 0.02081 163 3PY 0.00257 0.00144 0.01041 0.01209 0.01393 164 3PZ 0.00230 -0.01589 0.00855 -0.00736 -0.00722 165 4XX -0.00010 0.00008 0.00067 0.00035 0.00020 166 4YY 0.00014 -0.00011 -0.00040 -0.00009 -0.00049 167 4ZZ -0.00016 0.00093 0.00007 0.00083 -0.00005 168 4XY 0.00029 -0.00009 0.00546 -0.00217 0.00308 169 4XZ 0.00012 -0.00031 0.00234 -0.00092 0.00171 170 4YZ 0.00042 -0.00030 0.00522 -0.00158 0.00311 171 21 H 1S -0.00232 0.00538 -0.01953 0.00855 -0.01188 172 2S -0.00405 0.00722 -0.03566 0.01618 -0.03081 173 22 C 1S -0.00178 0.00203 0.01014 -0.00432 0.00361 174 2S 0.00088 -0.01176 -0.01512 0.00318 -0.00712 175 2PX -0.00337 0.00217 -0.09617 0.03273 -0.05345 176 2PY -0.00036 0.00341 0.02837 -0.01781 0.01151 177 2PZ -0.00708 0.00896 -0.08499 0.02216 -0.05581 178 3S 0.01627 -0.00059 -0.03822 0.03809 0.00095 179 3PX 0.00364 -0.00783 -0.05824 0.02307 -0.04996 180 3PY 0.00003 0.00570 0.03775 0.00623 0.02708 181 3PZ 0.00155 0.00701 -0.05985 0.01613 -0.01995 182 4XX -0.00145 0.00260 -0.00449 0.00217 -0.00488 183 4YY -0.00025 -0.00060 0.00146 -0.00225 0.00099 184 4ZZ -0.00002 -0.00077 0.00198 -0.00006 0.00252 185 4XY 0.00060 -0.00158 0.00189 0.00082 0.00154 186 4XZ -0.00108 0.00262 -0.00601 0.00199 -0.00294 187 4YZ 0.00072 -0.00176 0.00142 0.00062 0.00120 188 23 H 1S 0.00589 -0.01361 0.02038 -0.00124 0.02040 189 2S 0.00655 -0.01226 0.04792 -0.01064 0.04126 6 7 8 9 10 6 3S 0.29354 7 3PX -0.03134 0.13458 8 3PY 0.00441 -0.02086 0.05435 9 3PZ -0.02128 0.05105 -0.00139 0.08689 10 4XX -0.01007 -0.00215 0.00209 -0.00293 0.00127 11 4YY 0.00408 -0.00070 -0.00642 -0.00124 -0.00040 12 4ZZ -0.00795 0.00300 0.00273 0.00383 0.00022 13 4XY 0.00191 0.00336 -0.00167 0.00001 -0.00012 14 4XZ -0.00466 0.00247 -0.00207 0.00273 -0.00009 15 4YZ 0.00247 -0.00016 0.00083 0.00367 -0.00033 16 2 H 1S 0.11157 -0.00249 -0.08502 -0.01079 -0.00811 17 2S 0.03261 0.00815 -0.07297 0.00334 -0.00547 18 3 C 1S -0.01204 -0.00123 -0.01123 -0.01450 0.00275 19 2S 0.03990 0.00105 0.02913 0.03845 -0.00570 20 2PX 0.00231 0.13404 -0.01795 0.08769 -0.00647 21 2PY -0.05281 -0.00031 -0.00612 -0.07192 0.00277 22 2PZ -0.16227 0.05751 -0.06278 -0.04939 0.00709 23 3S -0.02058 -0.00534 0.01666 0.00407 -0.00163 24 3PX -0.01950 0.08766 -0.01809 0.04372 -0.00327 25 3PY -0.00713 -0.01720 0.00191 -0.04173 0.00219 26 3PZ -0.03123 0.03953 -0.01565 0.00714 0.00056 27 4XX -0.00338 0.00206 -0.00127 -0.00047 0.00031 28 4YY -0.00244 0.00142 -0.00390 -0.00119 -0.00012 29 4ZZ 0.00650 -0.00442 0.00289 -0.00262 0.00007 30 4XY -0.00289 -0.00489 -0.00013 -0.00337 0.00022 31 4XZ 0.00010 -0.00561 0.00002 -0.00236 0.00014 32 4YZ 0.01073 -0.00132 -0.00060 0.00332 -0.00052 33 4 C 1S 0.00707 -0.00155 0.00344 0.00614 0.00018 34 2S -0.01923 0.00071 -0.00954 -0.01691 -0.00032 35 2PX -0.03008 -0.03302 -0.01633 -0.02827 0.00004 36 2PY 0.02492 -0.01268 -0.00508 0.02794 0.00146 37 2PZ 0.04787 -0.01349 0.00177 0.01867 0.00054 38 3S -0.00699 0.02002 -0.02323 0.02045 -0.00182 39 3PX -0.00548 -0.02961 -0.00541 -0.01332 0.00032 40 3PY 0.01195 -0.02142 0.00733 -0.00761 0.00178 41 3PZ 0.00647 -0.02113 -0.00345 -0.02030 0.00101 42 4XX 0.00071 -0.00118 -0.00002 -0.00014 0.00010 43 4YY 0.00177 -0.00133 0.00120 -0.00025 -0.00014 44 4ZZ 0.00061 0.00192 0.00061 0.00243 0.00001 45 4XY -0.00034 -0.00702 0.00063 -0.00475 0.00025 46 4XZ -0.00094 0.00233 -0.00008 -0.00025 -0.00002 47 4YZ 0.00699 -0.00236 0.00322 0.00245 -0.00016 48 5 C 1S 0.02760 -0.00343 0.01020 -0.00253 -0.00044 49 2S -0.02935 0.00831 -0.00626 0.00977 -0.00028 50 2PX 0.01386 -0.09452 0.00784 -0.02867 0.00117 51 2PY 0.03315 -0.02861 -0.01048 -0.01664 0.00089 52 2PZ -0.02658 -0.04063 -0.02201 -0.04661 0.00130 53 3S -0.04354 0.01188 -0.00697 -0.00802 0.00016 54 3PX 0.01186 -0.08214 0.00689 -0.03537 0.00162 55 3PY 0.00696 -0.00690 -0.01224 0.00961 -0.00008 56 3PZ -0.00804 -0.03536 -0.00961 -0.03040 0.00069 57 4XX 0.00016 0.00162 0.00008 0.00069 0.00004 58 4YY 0.00059 -0.00113 -0.00026 -0.00130 -0.00005 59 4ZZ 0.00039 -0.00100 -0.00042 0.00006 0.00011 60 4XY 0.00050 0.00039 0.00061 -0.00089 0.00008 61 4XZ -0.00045 -0.00136 -0.00046 -0.00148 0.00005 62 4YZ 0.00199 -0.00057 0.00084 0.00190 -0.00002 63 6 H 1S 0.00683 -0.00886 -0.00887 -0.00707 0.00003 64 2S 0.01579 -0.02052 -0.00300 -0.01989 0.00000 65 7 C 1S 0.00108 -0.00169 -0.00483 0.00524 -0.00217 66 2S 0.01380 0.01260 0.01501 -0.01806 0.00325 67 2PX -0.06881 -0.04390 -0.00852 0.05918 0.00835 68 2PY -0.03173 -0.03956 -0.01130 0.02975 -0.00373 69 2PZ 0.09340 0.03898 0.01734 -0.04187 0.00582 70 3S -0.00960 -0.01345 0.02718 -0.03146 0.00542 71 3PX -0.01393 -0.02375 -0.00356 0.02816 0.00302 72 3PY -0.00117 -0.02540 -0.00174 0.00868 -0.00205 73 3PZ 0.02438 0.02247 0.00470 -0.01694 0.00314 74 4XX 0.00363 -0.00668 0.00209 -0.00403 0.00072 75 4YY -0.00155 0.00045 -0.00350 0.00122 -0.00030 76 4ZZ -0.00028 0.00567 0.00006 0.00431 -0.00057 77 4XY 0.00384 0.00178 -0.00226 -0.00329 -0.00043 78 4XZ -0.00794 -0.00103 -0.00120 0.00202 0.00031 79 4YZ -0.00518 -0.00284 0.00179 0.00106 -0.00007 80 8 H 1S -0.03973 0.00861 0.00046 0.01725 -0.00315 81 2S -0.04434 0.02827 -0.00503 0.03714 -0.00458 82 9 H 1S -0.01004 -0.02696 0.01210 0.00690 0.00852 83 2S -0.00441 -0.04470 0.01397 -0.00203 0.00744 84 10 C 1S 0.00063 0.00005 0.00297 -0.00497 0.00045 85 2S -0.00690 -0.00390 -0.00873 0.00965 -0.00095 86 2PX -0.01493 0.01466 -0.02170 -0.02705 0.00047 87 2PY 0.02630 0.01498 0.01261 -0.01785 0.00244 88 2PZ -0.01128 -0.00689 0.01257 0.01018 -0.00109 89 3S -0.00944 0.02905 -0.02680 0.03637 -0.00264 90 3PX -0.01044 0.00963 -0.01197 -0.01673 -0.00002 91 3PY 0.01953 0.00004 0.01613 -0.01327 0.00159 92 3PZ -0.00763 -0.00019 0.00304 0.01047 -0.00061 93 4XX -0.00068 0.00402 0.00000 0.00058 -0.00003 94 4YY 0.00049 -0.00173 0.00037 -0.00042 0.00006 95 4ZZ 0.00034 -0.00215 -0.00033 -0.00125 0.00010 96 4XY 0.00074 0.00167 -0.00002 -0.00246 -0.00019 97 4XZ 0.00067 0.00002 -0.00076 -0.00127 0.00006 98 4YZ -0.00238 -0.00205 -0.00053 0.00114 -0.00022 99 11 H 1S 0.01433 -0.00149 -0.00440 -0.00934 0.00148 100 2S 0.01286 -0.01141 -0.00185 -0.01853 0.00239 101 12 H 1S -0.00713 0.02215 -0.00996 -0.01260 -0.00032 102 2S -0.00383 0.02883 -0.00251 -0.01211 -0.00043 103 13 H 1S -0.05137 -0.00536 -0.00707 -0.01815 0.00274 104 2S -0.05570 -0.00627 -0.00968 -0.03605 0.00426 105 14 H 1S 0.03976 0.00069 0.00619 0.02891 -0.00008 106 2S 0.04600 0.00681 0.01435 0.04555 -0.00094 107 15 C 1S -0.00368 0.00193 -0.00126 0.00180 0.00012 108 2S 0.00582 -0.00377 0.00123 -0.00621 -0.00003 109 2PX 0.01153 -0.00372 0.00220 -0.01195 -0.00057 110 2PY -0.01393 0.01393 0.00029 0.01123 0.00046 111 2PZ 0.00543 0.00371 0.00570 0.00116 -0.00027 112 3S 0.00443 -0.00691 0.00086 -0.00892 0.00036 113 3PX 0.00018 -0.00163 -0.00249 -0.00282 -0.00001 114 3PY -0.00332 0.01833 -0.00133 0.01094 -0.00026 115 3PZ -0.00744 0.00652 -0.00362 0.00588 0.00012 116 4XX -0.00272 0.00165 -0.00214 0.00123 0.00011 117 4YY 0.00080 -0.00111 0.00083 -0.00030 -0.00008 118 4ZZ 0.00178 -0.00018 0.00125 -0.00035 -0.00006 119 4XY -0.00033 -0.00147 0.00048 -0.00065 0.00003 120 4XZ -0.00332 0.00067 -0.00188 0.00154 0.00013 121 4YZ 0.00359 -0.00202 0.00136 -0.00160 -0.00013 122 16 H 1S -0.01619 0.00529 -0.01053 0.00920 0.00061 123 2S -0.02884 0.01287 -0.01947 0.01837 0.00067 124 17 H 1S 0.01209 -0.00158 0.00876 -0.00402 -0.00031 125 2S 0.02084 -0.00650 0.01473 -0.00777 -0.00056 126 18 O 1S 0.00144 -0.00263 -0.00207 -0.00641 0.00006 127 2S 0.00391 0.00682 0.00694 0.01294 -0.00007 128 2PX -0.04868 0.04550 -0.02805 0.03116 0.00328 129 2PY 0.02109 0.01180 -0.00720 -0.01288 -0.00016 130 2PZ -0.09211 0.03823 -0.05302 0.04299 0.00251 131 3S -0.02043 0.02385 0.00111 0.02508 -0.00018 132 3PX -0.04105 0.03455 -0.02403 0.02365 0.00191 133 3PY 0.00960 0.01157 -0.00614 -0.00743 0.00012 134 3PZ -0.06529 0.03392 -0.03854 0.03639 0.00158 135 4XX 0.00033 -0.00300 0.00034 -0.00159 0.00023 136 4YY 0.00178 0.00115 -0.00060 -0.00051 -0.00007 137 4ZZ 0.00200 0.00059 0.00102 0.00014 -0.00017 138 4XY -0.00204 0.00209 -0.00096 0.00127 0.00014 139 4XZ 0.00053 -0.00173 0.00002 -0.00067 -0.00003 140 4YZ -0.00375 0.00076 -0.00165 0.00120 0.00017 141 19 O 1S 0.00457 0.00208 0.00260 0.00092 -0.00012 142 2S -0.01157 -0.00614 -0.00614 -0.00469 0.00034 143 2PX -0.01282 -0.00674 -0.01518 -0.00522 0.00028 144 2PY 0.00840 0.00804 -0.00076 0.00885 -0.00028 145 2PZ -0.00223 -0.00039 -0.01151 0.00887 -0.00064 146 3S -0.00785 -0.01130 -0.00441 0.00201 -0.00003 147 3PX -0.00782 -0.00336 -0.01145 0.00046 -0.00008 148 3PY 0.00526 0.00638 -0.00116 0.00584 -0.00023 149 3PZ -0.00102 -0.00407 -0.00955 0.00421 -0.00059 150 4XX -0.00078 0.00132 -0.00004 0.00027 0.00006 151 4YY -0.00018 -0.00066 -0.00002 -0.00119 0.00002 152 4ZZ 0.00069 -0.00124 0.00035 -0.00071 -0.00001 153 4XY 0.00056 -0.00016 0.00050 -0.00023 0.00001 154 4XZ -0.00010 0.00064 0.00005 0.00038 0.00001 155 4YZ -0.00019 0.00054 0.00017 0.00034 -0.00004 156 20 C 1S -0.00191 -0.00291 -0.00120 -0.00259 0.00024 157 2S -0.00263 0.00729 -0.00026 0.00498 -0.00030 158 2PX 0.00497 0.01485 0.01266 -0.00068 0.00127 159 2PY 0.00301 -0.01430 -0.00282 -0.01855 0.00119 160 2PZ -0.00919 0.02574 0.00904 -0.00178 0.00139 161 3S -0.00973 0.00298 -0.00289 -0.00039 0.00013 162 3PX 0.00119 0.01712 0.00774 0.00678 0.00033 163 3PY 0.00634 0.01235 0.00361 0.00139 -0.00014 164 3PZ -0.00801 0.01410 0.00453 -0.00698 0.00142 165 4XX 0.00043 0.00098 0.00086 -0.00015 -0.00003 166 4YY 0.00088 -0.00024 0.00030 -0.00009 0.00002 167 4ZZ -0.00051 -0.00054 -0.00100 -0.00011 0.00000 168 4XY 0.00001 0.00373 -0.00080 0.00275 -0.00022 169 4XZ 0.00077 0.00234 0.00078 0.00178 -0.00009 170 4YZ -0.00202 0.00404 -0.00121 0.00259 -0.00017 171 21 H 1S 0.00796 -0.02139 -0.00249 -0.01045 0.00033 172 2S 0.00730 -0.03646 -0.00298 -0.02163 0.00129 173 22 C 1S 0.00644 -0.00004 -0.00140 0.00539 -0.00117 174 2S -0.00116 -0.00216 0.00541 -0.00889 0.00202 175 2PX -0.00328 -0.06339 0.00957 -0.04567 0.00413 176 2PY 0.00310 0.01664 0.00036 0.02344 -0.00259 177 2PZ 0.03656 -0.06052 0.02168 -0.04286 0.00356 178 3S 0.01384 -0.01592 0.01741 -0.01386 0.00247 179 3PX -0.00397 -0.04196 0.00784 -0.03718 0.00353 180 3PY 0.00071 0.02789 -0.00033 0.02218 -0.00196 181 3PZ 0.01977 -0.03871 0.01251 -0.02313 0.00187 182 4XX 0.00638 -0.00377 0.00275 -0.00391 -0.00016 183 4YY -0.00161 0.00109 -0.00074 0.00119 -0.00007 184 4ZZ -0.00388 0.00145 -0.00224 0.00186 0.00014 185 4XY 0.00038 0.00156 0.00189 0.00098 0.00005 186 4XZ 0.00235 -0.00458 0.00115 -0.00211 -0.00007 187 4YZ -0.00168 0.00232 0.00026 -0.00021 0.00008 188 23 H 1S -0.02748 0.02254 -0.01069 0.00693 0.00073 189 2S -0.03276 0.04294 -0.01626 0.02357 -0.00068 11 12 13 14 15 11 4YY 0.00185 12 4ZZ -0.00083 0.00134 13 4XY 0.00016 -0.00014 0.00038 14 4XZ 0.00034 0.00007 0.00002 0.00090 15 4YZ 0.00008 0.00006 -0.00024 0.00012 0.00071 16 2 H 1S 0.01662 -0.01016 0.00237 0.00185 0.00063 17 2S 0.01575 -0.00812 0.00162 0.00344 0.00082 18 3 C 1S 0.00161 -0.00434 0.00115 0.00133 -0.00435 19 2S -0.00337 0.00759 -0.00233 -0.00236 0.00871 20 2PX -0.00018 0.00511 0.00459 0.01199 0.00393 21 2PY 0.01232 -0.00900 -0.00024 0.00174 0.00304 22 2PZ 0.00173 0.00395 0.00387 0.00221 -0.00980 23 3S -0.00546 0.00805 -0.00182 -0.00125 0.00542 24 3PX -0.00019 0.00416 0.00308 0.00835 0.00080 25 3PY 0.00297 -0.00397 0.00027 -0.00080 -0.00012 26 3PZ 0.00071 0.00238 0.00168 0.00240 -0.00183 27 4XX -0.00004 -0.00013 0.00014 0.00008 -0.00041 28 4YY 0.00096 -0.00047 0.00005 0.00026 0.00008 29 4ZZ -0.00069 0.00016 -0.00003 -0.00040 -0.00031 30 4XY -0.00013 0.00017 0.00001 0.00009 -0.00014 31 4XZ 0.00045 -0.00046 -0.00021 0.00017 0.00007 32 4YZ 0.00038 -0.00038 0.00005 0.00030 0.00039 33 4 C 1S -0.00185 0.00103 0.00017 -0.00043 -0.00123 34 2S 0.00428 -0.00218 -0.00048 0.00068 0.00226 35 2PX -0.00018 0.00229 0.00265 0.00707 0.00037 36 2PY -0.00989 0.00349 0.00132 -0.00076 -0.00717 37 2PZ -0.00142 0.00131 0.00153 0.00333 -0.00061 38 3S 0.00642 -0.00234 -0.00039 0.00340 0.00410 39 3PX -0.00066 0.00170 0.00147 0.00530 0.00031 40 3PY -0.00506 0.00134 0.00021 -0.00078 -0.00249 41 3PZ -0.00003 -0.00003 0.00093 0.00191 -0.00173 42 4XX -0.00018 0.00002 0.00005 -0.00005 -0.00019 43 4YY -0.00003 0.00017 -0.00007 -0.00008 0.00038 44 4ZZ -0.00025 0.00009 -0.00001 0.00001 -0.00028 45 4XY 0.00002 -0.00023 -0.00017 -0.00047 -0.00009 46 4XZ 0.00012 0.00001 -0.00005 0.00007 0.00005 47 4YZ -0.00015 -0.00012 -0.00015 -0.00009 0.00029 48 5 C 1S -0.00079 -0.00044 0.00018 -0.00002 0.00037 49 2S 0.00055 -0.00001 -0.00039 -0.00047 -0.00055 50 2PX -0.00141 -0.00073 0.00017 -0.00135 0.00099 51 2PY -0.00117 0.00036 0.00082 0.00009 0.00066 52 2PZ -0.00177 0.00002 0.00109 -0.00096 -0.00217 53 3S 0.00058 0.00039 -0.00049 -0.00045 -0.00199 54 3PX -0.00113 -0.00100 -0.00039 -0.00136 0.00057 55 3PY 0.00026 0.00042 0.00061 0.00046 0.00084 56 3PZ -0.00130 0.00006 0.00089 -0.00148 -0.00190 57 4XX -0.00005 0.00011 -0.00008 0.00005 0.00002 58 4YY 0.00037 -0.00018 0.00010 0.00001 0.00011 59 4ZZ -0.00018 0.00007 0.00000 0.00011 -0.00007 60 4XY -0.00010 0.00000 -0.00018 -0.00011 0.00008 61 4XZ 0.00001 0.00011 0.00011 0.00039 -0.00003 62 4YZ -0.00011 0.00007 0.00008 0.00003 -0.00021 63 6 H 1S 0.00087 -0.00035 0.00061 0.00011 0.00036 64 2S 0.00156 -0.00131 0.00078 -0.00002 0.00046 65 7 C 1S 0.00156 -0.00143 -0.00238 0.00437 0.00280 66 2S -0.00345 0.00169 0.00462 -0.00809 -0.00538 67 2PX 0.00282 -0.00375 -0.00337 0.00315 0.00632 68 2PY 0.00944 -0.00316 0.00344 0.00565 -0.00256 69 2PZ -0.00290 -0.00993 0.00553 -0.00345 -0.00441 70 3S -0.00724 0.00263 0.00421 -0.01029 -0.00641 71 3PX 0.00228 -0.00258 -0.00160 0.00109 0.00361 72 3PY 0.00365 -0.00115 0.00156 0.00311 -0.00078 73 3PZ -0.00214 -0.00367 0.00259 -0.00117 -0.00221 74 4XX -0.00025 -0.00050 -0.00023 -0.00024 0.00007 75 4YY 0.00084 -0.00035 0.00017 0.00032 -0.00012 76 4ZZ -0.00041 0.00080 -0.00011 0.00005 0.00032 77 4XY 0.00024 -0.00003 0.00014 -0.00001 -0.00019 78 4XZ 0.00014 0.00018 -0.00017 0.00018 0.00010 79 4YZ -0.00018 0.00051 -0.00025 -0.00001 0.00011 80 8 H 1S -0.00269 0.00875 -0.00196 -0.00197 0.00112 81 2S -0.00207 0.00871 -0.00230 0.00141 0.00288 82 9 H 1S -0.00238 -0.00292 -0.00078 -0.00297 0.00156 83 2S -0.00166 -0.00322 -0.00206 -0.00037 0.00201 84 10 C 1S -0.00142 0.00046 -0.00079 -0.00011 0.00080 85 2S 0.00319 -0.00115 0.00142 0.00021 -0.00154 86 2PX -0.00069 0.00134 -0.00048 0.00108 0.00075 87 2PY -0.00808 0.00239 -0.00547 -0.00207 0.00493 88 2PZ 0.00085 -0.00022 0.00059 -0.00078 -0.00059 89 3S 0.00575 -0.00201 0.00198 0.00035 -0.00156 90 3PX 0.00023 0.00032 -0.00015 0.00028 0.00036 91 3PY -0.00556 0.00155 -0.00250 -0.00257 0.00196 92 3PZ 0.00032 0.00032 0.00042 -0.00025 -0.00007 93 4XX -0.00010 0.00014 -0.00020 0.00013 0.00011 94 4YY 0.00009 -0.00005 0.00026 -0.00024 -0.00023 95 4ZZ -0.00023 0.00001 -0.00012 -0.00004 0.00014 96 4XY -0.00017 0.00019 0.00005 -0.00006 -0.00017 97 4XZ -0.00006 0.00004 -0.00001 0.00006 0.00001 98 4YZ 0.00012 0.00025 -0.00011 0.00007 0.00011 99 11 H 1S -0.00152 -0.00049 -0.00075 -0.00039 0.00062 100 2S -0.00248 -0.00056 -0.00054 -0.00038 0.00067 101 12 H 1S -0.00102 0.00149 -0.00087 0.00039 0.00054 102 2S -0.00202 0.00252 -0.00114 0.00119 0.00035 103 13 H 1S -0.00556 0.00659 0.00010 -0.00402 -0.00406 104 2S -0.00527 0.00408 0.00095 -0.00382 -0.00629 105 14 H 1S -0.00253 0.00052 0.00010 0.00007 -0.00104 106 2S -0.00367 0.00154 0.00001 0.00002 -0.00036 107 15 C 1S 0.00016 0.00000 0.00009 -0.00028 0.00002 108 2S -0.00029 0.00021 -0.00009 0.00103 -0.00011 109 2PX 0.00007 0.00019 -0.00001 0.00039 -0.00014 110 2PY -0.00011 0.00036 0.00032 0.00031 0.00006 111 2PZ 0.00020 0.00013 0.00026 -0.00035 0.00013 112 3S -0.00018 0.00015 -0.00023 0.00132 -0.00028 113 3PX 0.00014 -0.00032 -0.00005 -0.00112 -0.00004 114 3PY 0.00009 0.00034 0.00020 0.00033 0.00009 115 3PZ 0.00009 0.00010 0.00030 -0.00019 0.00027 116 4XX 0.00000 -0.00001 0.00007 -0.00008 0.00004 117 4YY 0.00002 0.00000 -0.00007 0.00004 -0.00001 118 4ZZ 0.00000 -0.00003 0.00001 -0.00008 0.00002 119 4XY 0.00001 -0.00002 0.00002 -0.00005 0.00001 120 4XZ -0.00001 0.00001 0.00000 0.00002 0.00003 121 4YZ 0.00004 -0.00006 0.00000 -0.00017 0.00001 122 16 H 1S -0.00012 -0.00010 0.00014 -0.00018 0.00016 123 2S 0.00015 -0.00040 0.00043 -0.00174 0.00049 124 17 H 1S -0.00002 0.00003 0.00004 0.00001 -0.00002 125 2S -0.00005 -0.00026 -0.00022 -0.00094 -0.00021 126 18 O 1S 0.00031 0.00003 -0.00009 -0.00002 -0.00011 127 2S -0.00072 -0.00014 0.00028 0.00003 0.00026 128 2PX -0.00077 0.00034 0.00102 0.00068 0.00025 129 2PY 0.00000 0.00011 -0.00006 0.00041 -0.00032 130 2PZ 0.00015 0.00078 0.00019 0.00165 0.00033 131 3S -0.00078 0.00104 0.00071 0.00046 -0.00033 132 3PX -0.00033 0.00043 0.00084 0.00008 0.00012 133 3PY -0.00010 0.00035 0.00010 0.00087 -0.00035 134 3PZ 0.00028 0.00031 0.00031 0.00070 0.00054 135 4XX -0.00008 -0.00007 -0.00009 0.00016 -0.00002 136 4YY 0.00004 -0.00002 0.00001 0.00008 0.00002 137 4ZZ 0.00001 -0.00003 0.00003 -0.00015 0.00008 138 4XY -0.00002 0.00001 0.00002 -0.00003 -0.00001 139 4XZ 0.00005 -0.00005 -0.00005 -0.00011 0.00001 140 4YZ -0.00004 0.00006 -0.00001 0.00017 0.00001 141 19 O 1S -0.00012 -0.00010 -0.00009 0.00001 -0.00003 142 2S 0.00021 0.00019 0.00022 0.00001 -0.00002 143 2PX 0.00017 -0.00013 0.00113 -0.00181 0.00051 144 2PY 0.00052 -0.00023 -0.00053 -0.00036 -0.00004 145 2PZ 0.00104 -0.00054 0.00061 -0.00291 0.00067 146 3S 0.00004 0.00037 0.00019 0.00034 0.00034 147 3PX 0.00017 -0.00021 0.00088 -0.00170 0.00056 148 3PY 0.00054 -0.00038 -0.00043 -0.00067 -0.00006 149 3PZ 0.00085 -0.00068 0.00053 -0.00291 0.00055 150 4XX -0.00001 0.00007 -0.00002 0.00018 -0.00003 151 4YY -0.00001 0.00001 0.00003 0.00004 -0.00002 152 4ZZ 0.00000 -0.00008 -0.00001 -0.00017 0.00001 153 4XY -0.00003 0.00002 -0.00002 0.00010 -0.00002 154 4XZ 0.00000 -0.00001 -0.00003 0.00000 0.00000 155 4YZ -0.00001 0.00000 0.00000 0.00002 -0.00001 156 20 C 1S -0.00007 0.00001 0.00027 -0.00049 0.00025 157 2S 0.00036 0.00038 -0.00025 0.00107 -0.00040 158 2PX -0.00064 0.00194 -0.00122 0.00619 -0.00130 159 2PY -0.00103 0.00083 0.00074 0.00141 0.00016 160 2PZ -0.00063 0.00185 -0.00073 0.00555 -0.00105 161 3S 0.00170 0.00004 -0.00048 0.00208 -0.00116 162 3PX -0.00053 0.00198 -0.00048 0.00506 -0.00053 163 3PY -0.00098 0.00133 0.00017 0.00188 0.00013 164 3PZ -0.00051 0.00116 -0.00049 0.00352 -0.00100 165 4XX -0.00004 0.00004 0.00002 0.00011 -0.00003 166 4YY -0.00001 -0.00003 -0.00003 0.00004 -0.00003 167 4ZZ 0.00001 -0.00004 0.00007 -0.00023 0.00008 168 4XY 0.00012 -0.00002 0.00009 -0.00026 0.00010 169 4XZ 0.00006 -0.00003 -0.00008 -0.00006 0.00001 170 4YZ 0.00007 0.00005 0.00009 -0.00011 0.00008 171 21 H 1S -0.00020 -0.00034 0.00021 -0.00086 0.00012 172 2S -0.00042 -0.00109 0.00013 -0.00196 0.00006 173 22 C 1S 0.00008 -0.00041 0.00011 -0.00101 0.00033 174 2S -0.00132 0.00005 -0.00072 0.00281 -0.00076 175 2PX -0.00200 0.00061 -0.00214 0.00601 -0.00200 176 2PY 0.00199 -0.00069 -0.00057 -0.00293 -0.00008 177 2PZ -0.00090 -0.00119 -0.00182 0.00182 -0.00168 178 3S -0.00286 0.00019 -0.00121 0.00361 -0.00034 179 3PX -0.00204 0.00070 -0.00115 0.00414 -0.00204 180 3PY -0.00003 0.00085 0.00007 -0.00154 0.00065 181 3PZ -0.00072 -0.00039 -0.00128 0.00210 -0.00043 182 4XX 0.00001 -0.00010 0.00002 -0.00029 -0.00009 183 4YY 0.00015 0.00002 0.00001 0.00009 0.00000 184 4ZZ -0.00003 0.00004 0.00003 -0.00001 0.00010 185 4XY -0.00011 0.00014 -0.00001 0.00024 -0.00002 186 4XZ 0.00007 -0.00016 -0.00011 -0.00027 -0.00001 187 4YZ -0.00014 0.00021 -0.00003 0.00044 -0.00005 188 23 H 1S -0.00119 0.00145 0.00043 0.00289 0.00033 189 2S -0.00045 0.00205 0.00066 0.00206 0.00100 16 17 18 19 20 16 2 H 1S 0.21689 17 2S 0.17480 0.16312 18 3 C 1S 0.01202 0.01331 2.05282 19 2S -0.02505 -0.02557 -0.06255 0.32755 20 2PX 0.00096 0.00976 -0.00140 0.00251 0.35515 21 2PY 0.03530 0.07177 0.00096 0.00036 -0.00138 22 2PZ 0.02659 0.04539 -0.00131 -0.00543 -0.03125 23 3S -0.05395 -0.05132 -0.15830 0.24228 0.00291 24 3PX 0.00252 0.00957 0.00113 -0.00315 0.21933 25 3PY 0.00018 0.00649 0.00251 -0.01344 -0.02696 26 3PZ 0.01405 0.02119 -0.00982 0.03047 0.04208 27 4XX -0.00033 0.00003 -0.01240 -0.01304 0.00071 28 4YY 0.00812 0.00887 -0.01693 -0.00310 0.00128 29 4ZZ -0.00390 -0.00647 -0.01781 -0.00166 -0.00664 30 4XY -0.00110 -0.00127 -0.00134 0.00254 -0.00125 31 4XZ 0.00251 0.00294 0.00350 -0.00743 -0.00287 32 4YZ 0.00540 0.00315 0.00175 -0.00281 0.00873 33 4 C 1S -0.00834 -0.01169 0.01657 -0.03200 -0.00532 34 2S 0.01853 0.02553 -0.03200 0.05429 0.00510 35 2PX 0.00155 -0.00348 -0.00531 0.00507 0.15912 36 2PY -0.03521 -0.06912 0.07761 -0.16009 -0.00480 37 2PZ -0.00164 -0.01169 -0.00242 0.00891 0.06115 38 3S 0.05321 0.05940 -0.00528 0.03318 0.06257 39 3PX -0.00062 -0.00551 -0.00336 0.00531 0.10962 40 3PY -0.03275 -0.04660 0.01369 -0.04243 -0.01075 41 3PZ 0.00183 -0.00343 0.00238 -0.01063 0.02032 42 4XX -0.00046 -0.00112 0.00227 -0.00499 -0.00126 43 4YY -0.00128 -0.00111 -0.00698 0.01226 -0.00002 44 4ZZ -0.00063 -0.00081 0.00297 -0.00672 -0.00035 45 4XY -0.00001 -0.00060 -0.00005 0.00010 -0.01330 46 4XZ 0.00045 0.00118 -0.00043 0.00120 0.00055 47 4YZ -0.00187 -0.00241 0.00025 0.00026 0.00001 48 5 C 1S -0.00248 -0.00361 -0.00341 0.00805 0.00518 49 2S 0.00754 0.01354 0.00799 -0.01931 -0.01249 50 2PX -0.00732 -0.02064 -0.00013 -0.00050 -0.02109 51 2PY -0.00905 -0.02463 -0.01143 0.02690 0.00684 52 2PZ -0.00836 -0.02719 0.00945 -0.03039 -0.01522 53 3S 0.00683 0.01579 0.00706 -0.01922 -0.03005 54 3PX -0.00885 -0.02052 -0.00155 0.00071 -0.03301 55 3PY 0.00887 0.00300 -0.00343 0.00954 0.01631 56 3PZ -0.00707 -0.01989 0.00615 -0.01691 -0.02828 57 4XX 0.00003 0.00000 0.00018 -0.00032 0.00004 58 4YY 0.00087 0.00156 -0.00185 0.00428 -0.00018 59 4ZZ -0.00035 -0.00131 0.00103 -0.00218 0.00229 60 4XY -0.00061 -0.00078 -0.00017 0.00048 -0.00264 61 4XZ 0.00011 -0.00002 -0.00042 0.00068 0.00707 62 4YZ -0.00036 -0.00046 0.00123 -0.00226 -0.00037 63 6 H 1S 0.00167 -0.00097 -0.00834 0.01854 0.00155 64 2S -0.00097 -0.00327 -0.01169 0.02553 -0.00346 65 7 C 1S 0.01192 0.01495 -0.00306 0.00583 0.00800 66 2S -0.02350 -0.02651 0.00645 -0.01548 -0.01868 67 2PX 0.02591 0.05281 -0.00664 0.01796 -0.01459 68 2PY 0.03151 0.05872 -0.00144 0.00333 0.00706 69 2PZ -0.02255 -0.04427 0.01299 -0.03365 -0.02312 70 3S -0.07034 -0.07134 0.00807 -0.01543 -0.07164 71 3PX 0.02243 0.03189 -0.00507 0.01254 -0.00726 72 3PY 0.00897 0.01736 -0.00350 0.00783 0.01742 73 3PZ -0.01991 -0.02752 0.00772 -0.01717 -0.00501 74 4XX -0.00107 -0.00228 0.00040 -0.00111 -0.00870 75 4YY 0.00654 0.00714 0.00066 -0.00161 -0.00031 76 4ZZ -0.00226 -0.00258 -0.00193 0.00383 0.00968 77 4XY 0.00353 0.00143 0.00037 -0.00095 0.00075 78 4XZ 0.00070 0.00284 0.00028 -0.00057 -0.00042 79 4YZ -0.00328 -0.00149 -0.00043 0.00131 -0.00132 80 8 H 1S -0.01313 -0.00818 -0.00765 0.01861 0.02815 81 2S -0.01112 -0.00323 -0.01117 0.02682 0.07205 82 9 H 1S -0.00866 -0.00363 0.00146 -0.00211 -0.03905 83 2S -0.00560 -0.00186 0.00149 -0.00233 -0.03687 84 10 C 1S -0.00735 -0.00920 -0.00268 0.00518 0.00449 85 2S 0.01455 0.01851 0.00477 -0.00901 -0.01317 86 2PX -0.00327 -0.01492 -0.00575 0.00900 0.01475 87 2PY -0.03619 -0.05934 -0.00391 0.00924 -0.01092 88 2PZ 0.00280 0.01381 0.00545 -0.01011 -0.01766 89 3S 0.04866 0.05329 0.01276 -0.02471 -0.01193 90 3PX 0.00062 -0.00390 -0.00401 0.00652 0.00233 91 3PY -0.03681 -0.04916 -0.00322 0.00782 -0.02237 92 3PZ 0.00267 0.00734 0.00300 -0.00543 0.00004 93 4XX -0.00016 0.00001 -0.00003 0.00016 0.00104 94 4YY -0.00012 0.00026 -0.00013 0.00028 -0.00171 95 4ZZ -0.00079 -0.00199 -0.00007 -0.00015 0.00005 96 4XY -0.00162 -0.00254 0.00012 -0.00054 0.00063 97 4XZ -0.00031 -0.00110 -0.00034 0.00061 0.00073 98 4YZ 0.00123 0.00178 -0.00016 0.00069 0.00022 99 11 H 1S -0.00709 -0.01833 -0.00054 0.00024 -0.00220 100 2S -0.01348 -0.02633 -0.00112 0.00003 0.00424 101 12 H 1S -0.00554 -0.01301 -0.00129 0.00194 0.00672 102 2S -0.01239 -0.01781 -0.00201 0.00358 0.02592 103 13 H 1S -0.02322 -0.02780 -0.06047 0.11437 -0.10770 104 2S -0.02695 -0.03281 -0.01307 0.02613 -0.10364 105 14 H 1S -0.00954 -0.02017 0.01228 -0.02561 0.00302 106 2S -0.01804 -0.02680 0.01413 -0.02480 0.01687 107 15 C 1S 0.00010 0.00086 -0.00021 0.00037 -0.00255 108 2S -0.00066 -0.00313 0.00045 -0.00093 0.01070 109 2PX 0.00114 -0.00343 0.00019 0.00090 0.00183 110 2PY -0.00164 0.00631 -0.00002 -0.00104 0.01262 111 2PZ 0.00106 0.00331 0.00044 0.00038 0.00406 112 3S -0.00023 -0.00302 0.00163 -0.00175 0.00664 113 3PX 0.00044 -0.00209 0.00074 -0.00010 -0.02493 114 3PY 0.00108 0.00436 0.00013 -0.00005 0.01588 115 3PZ -0.00048 0.00068 0.00020 -0.00051 0.00432 116 4XX -0.00008 -0.00033 -0.00009 -0.00044 -0.00043 117 4YY 0.00007 0.00029 0.00010 0.00015 -0.00024 118 4ZZ 0.00010 0.00030 -0.00004 0.00045 -0.00040 119 4XY -0.00008 0.00018 0.00002 0.00011 -0.00119 120 4XZ -0.00028 -0.00021 -0.00017 -0.00039 -0.00042 121 4YZ 0.00034 -0.00030 0.00001 0.00058 -0.00206 122 16 H 1S -0.00109 -0.00100 -0.00043 -0.00223 -0.00287 123 2S -0.00069 -0.00061 -0.00064 -0.00291 -0.02267 124 17 H 1S 0.00047 0.00154 0.00050 0.00107 0.00436 125 2S 0.00052 0.00165 0.00031 0.00288 -0.01399 126 18 O 1S 0.00125 -0.00309 -0.00016 0.00196 -0.00628 127 2S -0.00261 0.00678 0.00099 -0.00335 0.01491 128 2PX -0.00526 -0.00002 0.00076 -0.01200 0.02456 129 2PY 0.00239 -0.01305 0.00049 -0.00001 0.00757 130 2PZ -0.00185 0.00161 -0.00063 -0.01548 0.01403 131 3S -0.00517 0.01142 -0.00251 -0.00867 0.03776 132 3PX -0.00311 0.00016 -0.00044 -0.00850 0.01225 133 3PY 0.00103 -0.00825 -0.00028 -0.00156 0.01626 134 3PZ 0.00062 0.00427 -0.00024 -0.00918 0.00683 135 4XX -0.00048 -0.00078 0.00010 -0.00042 -0.00075 136 4YY 0.00063 -0.00041 -0.00004 0.00018 0.00183 137 4ZZ 0.00015 0.00015 -0.00011 0.00126 -0.00155 138 4XY -0.00034 -0.00006 0.00000 -0.00055 0.00050 139 4XZ 0.00032 -0.00008 -0.00013 0.00040 -0.00269 140 4YZ -0.00055 -0.00024 0.00002 -0.00061 0.00133 141 19 O 1S 0.00034 0.00124 0.00017 -0.00032 0.00064 142 2S -0.00088 -0.00302 0.00030 -0.00040 -0.00314 143 2PX -0.00065 -0.00815 -0.00062 -0.00051 -0.02006 144 2PY 0.00349 0.00103 -0.00034 0.00148 -0.00166 145 2PZ 0.00569 -0.00002 -0.00117 0.00069 -0.02969 146 3S -0.00296 -0.00582 -0.00277 0.00563 0.00737 147 3PX -0.00011 -0.00565 -0.00096 0.00146 -0.01781 148 3PY 0.00390 0.00233 0.00088 -0.00020 -0.00989 149 3PZ 0.00487 -0.00050 -0.00122 0.00050 -0.03367 150 4XX -0.00010 0.00025 0.00038 -0.00036 0.00242 151 4YY 0.00003 -0.00002 0.00014 -0.00032 0.00037 152 4ZZ 0.00005 -0.00007 0.00034 -0.00016 -0.00314 153 4XY -0.00015 -0.00003 0.00004 -0.00003 0.00089 154 4XZ -0.00001 0.00015 0.00003 -0.00005 -0.00067 155 4YZ 0.00004 0.00035 0.00007 0.00007 0.00048 156 20 C 1S -0.00157 -0.00290 -0.00081 0.00203 -0.00962 157 2S 0.00237 0.00462 0.00108 -0.00181 0.02495 158 2PX -0.00430 0.00196 0.00283 -0.00629 0.07962 159 2PY -0.00874 -0.01591 -0.00030 0.00018 0.00869 160 2PZ -0.00434 0.00488 0.00256 -0.00486 0.07390 161 3S 0.01882 0.02528 0.00323 -0.01717 0.02582 162 3PX -0.00227 0.00329 0.00175 -0.00020 0.07629 163 3PY -0.00882 -0.00984 -0.00071 0.00700 0.03393 164 3PZ -0.00334 0.00170 0.00133 -0.00757 0.04355 165 4XX -0.00027 0.00021 -0.00011 0.00030 0.00113 166 4YY 0.00011 0.00003 -0.00013 0.00012 0.00060 167 4ZZ -0.00015 -0.00073 -0.00033 0.00043 -0.00323 168 4XY 0.00109 0.00139 -0.00019 0.00064 -0.00062 169 4XZ 0.00042 0.00109 -0.00001 0.00032 -0.00079 170 4YZ 0.00054 0.00106 -0.00005 0.00062 0.00010 171 21 H 1S -0.00200 -0.00900 -0.00026 -0.00090 -0.01477 172 2S -0.00474 -0.01453 -0.00046 -0.00318 -0.04093 173 22 C 1S 0.00351 0.00300 -0.00147 0.00123 -0.00411 174 2S -0.00613 -0.00426 0.00106 -0.00455 0.01445 175 2PX -0.01582 -0.02177 0.00434 -0.01454 0.01847 176 2PY 0.01298 0.01746 -0.00049 0.00143 -0.00663 177 2PZ -0.00548 -0.01240 0.00469 -0.01529 0.00157 178 3S -0.02333 -0.02506 0.00628 0.00377 0.02070 179 3PX -0.01586 -0.01980 0.00386 -0.01646 0.02050 180 3PY -0.00394 -0.00221 -0.00121 0.01053 0.00789 181 3PZ -0.00445 -0.00896 0.00700 -0.00538 0.00982 182 4XX 0.00013 -0.00085 -0.00017 0.00025 -0.00359 183 4YY 0.00115 0.00170 -0.00029 -0.00008 0.00185 184 4ZZ -0.00051 -0.00047 -0.00095 0.00042 -0.00117 185 4XY -0.00129 -0.00010 0.00007 0.00026 0.00515 186 4XZ 0.00029 -0.00036 -0.00034 0.00041 -0.00639 187 4YZ -0.00132 -0.00092 -0.00007 0.00025 0.00503 188 23 H 1S -0.00755 -0.00513 -0.00109 0.00302 0.02316 189 2S -0.00284 0.00157 -0.00149 0.00769 0.03343 21 22 23 24 25 21 2PY 0.41443 22 2PZ 0.00023 0.40211 23 3S 0.01318 0.04226 0.23665 24 3PX -0.01073 0.03527 0.00653 0.14682 25 3PY 0.13648 -0.00084 0.00804 -0.02135 0.05806 26 3PZ -0.01217 0.12272 0.02201 0.04331 -0.01311 27 4XX -0.00285 0.00347 -0.00857 0.00095 -0.00047 28 4YY 0.01322 0.00402 -0.00280 0.00122 0.00303 29 4ZZ -0.01342 -0.00165 0.00017 -0.00369 -0.00273 30 4XY -0.00159 0.00728 0.00508 0.00039 0.00047 31 4XZ 0.00739 -0.00687 -0.00603 -0.00244 0.00263 32 4YZ 0.00072 -0.01435 -0.00534 0.00323 -0.00013 33 4 C 1S -0.07761 -0.00240 -0.00528 -0.00336 -0.01369 34 2S 0.16009 0.00887 0.03319 0.00532 0.04242 35 2PX 0.00473 0.06115 0.06256 0.10963 0.01072 36 2PY -0.31360 -0.00712 -0.12723 0.00898 -0.09234 37 2PZ 0.00720 0.03632 -0.01565 0.03493 0.00476 38 3S 0.12722 -0.01567 -0.00850 0.03447 0.01714 39 3PX -0.00901 0.03494 0.03448 0.07523 0.00229 40 3PY -0.09233 -0.00474 -0.01714 -0.00230 -0.01732 41 3PZ 0.02060 0.04579 0.00084 0.01982 0.01293 42 4XX -0.00696 0.00064 -0.00356 -0.00082 -0.00164 43 4YY 0.00598 -0.00110 0.01149 -0.00057 0.00273 44 4ZZ -0.01109 -0.00034 -0.00851 0.00037 -0.00483 45 4XY 0.00062 0.00048 0.00173 -0.00840 0.00185 46 4XZ 0.00204 0.00042 0.00212 0.00081 0.00050 47 4YZ 0.00121 -0.01310 -0.00433 -0.00212 -0.00016 48 5 C 1S 0.01241 -0.00307 -0.00220 -0.00079 0.00504 49 2S -0.03302 0.00919 -0.01801 -0.00485 -0.01555 50 2PX -0.00143 -0.00883 0.00518 -0.02905 0.01320 51 2PY 0.03367 -0.00518 0.08499 -0.00004 0.04884 52 2PZ -0.03576 0.01474 0.04251 0.00317 0.01166 53 3S -0.02491 0.04787 -0.00699 -0.00546 -0.01195 54 3PX 0.01267 -0.01350 0.02004 -0.02960 0.02142 55 3PY -0.00509 -0.00176 0.02323 0.00540 0.00733 56 3PZ -0.02793 0.01868 0.02045 -0.01331 0.00760 57 4XX -0.00146 0.00054 -0.00182 0.00032 -0.00178 58 4YY 0.00989 -0.00142 0.00641 -0.00066 0.00506 59 4ZZ -0.00349 0.00131 -0.00234 0.00169 -0.00134 60 4XY 0.00132 -0.00153 0.00040 -0.00147 0.00022 61 4XZ 0.00076 0.00333 0.00340 0.00530 0.00078 62 4YZ -0.00717 0.00061 -0.00410 -0.00031 -0.00249 63 6 H 1S 0.03521 -0.00165 0.05321 -0.00062 0.03275 64 2S 0.06911 -0.01170 0.05940 -0.00550 0.04660 65 7 C 1S -0.00177 -0.01006 0.00445 0.00641 -0.00522 66 2S 0.00611 0.02653 -0.01031 -0.01375 0.00969 67 2PX -0.00155 -0.04034 -0.01306 -0.02222 -0.01513 68 2PY 0.00385 -0.00503 -0.01034 0.00644 0.00586 69 2PZ 0.01220 0.03950 -0.02963 -0.01983 0.03845 70 3S -0.00864 0.03254 0.01325 -0.04950 0.02284 71 3PX 0.01112 -0.03982 -0.00856 -0.01468 -0.00355 72 3PY 0.00438 -0.01673 0.00847 0.01148 0.00722 73 3PZ 0.00145 0.02931 -0.00548 -0.00461 0.01771 74 4XX 0.00081 -0.00240 -0.00076 -0.00586 0.00178 75 4YY 0.00172 0.00373 -0.00258 0.00026 0.00013 76 4ZZ -0.00408 -0.00456 0.00336 0.00567 -0.00314 77 4XY 0.00158 0.00273 0.00144 0.00151 0.00105 78 4XZ 0.00099 0.00335 -0.00060 0.00016 -0.00100 79 4YZ -0.00071 -0.00275 0.00064 -0.00078 -0.00167 80 8 H 1S -0.01507 -0.01740 0.02092 0.01981 -0.02578 81 2S -0.02255 -0.02835 0.02508 0.04659 -0.03337 82 9 H 1S 0.00247 -0.01315 -0.01502 -0.03448 0.00227 83 2S -0.00132 -0.01424 -0.01375 -0.02833 0.00083 84 10 C 1S 0.00369 -0.00385 0.01311 0.00380 0.00348 85 2S -0.00692 0.00530 -0.02268 -0.00985 -0.00517 86 2PX 0.01710 -0.00024 0.06530 0.02459 0.01160 87 2PY -0.01171 -0.02808 0.01717 -0.01253 -0.00780 88 2PZ -0.01847 -0.00078 -0.04684 -0.01384 -0.02513 89 3S -0.02743 0.02150 -0.06192 -0.01099 -0.02380 90 3PX 0.02113 0.00156 0.03593 0.00872 0.01072 91 3PY -0.00754 -0.02812 0.01389 -0.01969 0.00107 92 3PZ -0.01412 0.00025 -0.02412 -0.00261 -0.01506 93 4XX -0.00096 0.00004 -0.00046 0.00163 -0.00205 94 4YY 0.00189 0.00034 0.00085 -0.00143 0.00180 95 4ZZ -0.00125 -0.00056 0.00166 -0.00045 0.00059 96 4XY -0.00033 0.00079 0.00174 0.00133 0.00012 97 4XZ 0.00126 0.00051 0.00292 0.00088 0.00124 98 4YZ -0.00093 -0.00099 0.00025 0.00013 -0.00139 99 11 H 1S 0.00239 -0.00167 0.01613 -0.00419 0.01297 100 2S 0.00404 0.00328 0.02478 0.00013 0.01711 101 12 H 1S -0.00025 -0.00058 0.02356 0.01369 -0.00498 102 2S -0.00482 0.00549 0.02297 0.02956 -0.00938 103 13 H 1S -0.13129 0.20430 0.11163 -0.03752 -0.03854 104 2S -0.11571 0.18745 0.05136 -0.03642 -0.02569 105 14 H 1S -0.04307 -0.02280 -0.06018 -0.00165 -0.01990 106 2S -0.08410 -0.04847 -0.06560 0.00207 -0.03591 107 15 C 1S 0.00074 -0.00130 0.00094 -0.00300 0.00022 108 2S -0.00231 0.00345 0.00127 0.01040 -0.00173 109 2PX -0.00183 -0.00043 0.00188 0.00523 -0.00230 110 2PY -0.00063 0.00513 -0.00091 0.00693 -0.00236 111 2PZ 0.00065 -0.00103 -0.00741 0.00285 0.00161 112 3S -0.00143 0.00527 0.00125 0.00937 -0.00196 113 3PX 0.00074 -0.00664 0.00035 -0.01784 0.00139 114 3PY -0.00148 0.00358 -0.00330 0.00999 -0.00366 115 3PZ 0.00234 -0.00296 0.00190 -0.00054 0.00216 116 4XX 0.00025 -0.00041 0.00161 -0.00123 0.00034 117 4YY 0.00000 -0.00017 -0.00058 0.00008 -0.00009 118 4ZZ 0.00004 -0.00036 -0.00114 0.00004 -0.00003 119 4XY 0.00009 -0.00047 -0.00034 -0.00088 -0.00002 120 4XZ 0.00027 -0.00030 0.00144 -0.00114 0.00035 121 4YZ -0.00005 -0.00072 -0.00193 -0.00131 -0.00034 122 16 H 1S 0.00129 -0.00121 0.00698 -0.00700 0.00194 123 2S 0.00476 -0.01121 0.01047 -0.02740 0.00600 124 17 H 1S -0.00073 0.00111 -0.00791 0.00601 -0.00032 125 2S -0.00266 -0.00045 -0.01359 -0.00452 -0.00104 126 18 O 1S -0.00032 -0.00258 0.00144 -0.00170 -0.00117 127 2S 0.00049 0.00319 -0.00728 0.00502 0.00105 128 2PX 0.00146 0.00916 0.02296 0.00607 0.00431 129 2PY -0.00365 0.00455 0.00490 0.01113 -0.00433 130 2PZ 0.00533 -0.00171 0.05106 -0.00745 0.01534 131 3S 0.00003 0.02601 -0.00297 0.01933 0.00177 132 3PX 0.00192 0.00782 0.01867 -0.00007 0.00417 133 3PY -0.00301 0.01028 0.00434 0.01578 -0.00375 134 3PZ 0.00427 -0.00549 0.03327 -0.00944 0.01007 135 4XX 0.00008 -0.00040 0.00091 -0.00020 0.00041 136 4YY -0.00015 -0.00016 0.00034 0.00150 -0.00035 137 4ZZ -0.00018 -0.00168 -0.00145 -0.00106 -0.00060 138 4XY 0.00025 0.00059 0.00080 -0.00012 0.00034 139 4XZ 0.00003 -0.00094 0.00037 -0.00182 0.00029 140 4YZ 0.00015 0.00007 0.00217 0.00051 0.00048 141 19 O 1S 0.00007 0.00055 -0.00149 0.00036 0.00011 142 2S 0.00067 -0.00035 0.00641 -0.00155 0.00105 143 2PX 0.00057 -0.01189 0.00854 -0.02169 0.00217 144 2PY 0.00222 0.00109 -0.00835 -0.00125 0.00103 145 2PZ 0.00331 -0.01573 -0.01134 -0.03541 -0.00042 146 3S -0.00387 -0.00662 0.00588 0.00151 -0.00014 147 3PX 0.00060 -0.01388 0.00559 -0.02050 0.00226 148 3PY 0.00307 -0.00115 -0.00722 -0.00685 0.00142 149 3PZ 0.00485 -0.01599 -0.00619 -0.03488 0.00287 150 4XX -0.00028 0.00143 -0.00044 0.00213 -0.00082 151 4YY 0.00024 0.00065 0.00061 0.00047 0.00010 152 4ZZ 0.00064 -0.00098 -0.00002 -0.00210 0.00084 153 4XY -0.00007 0.00058 -0.00006 0.00107 -0.00008 154 4XZ 0.00016 -0.00021 -0.00034 -0.00041 -0.00016 155 4YZ -0.00010 0.00010 0.00041 0.00051 0.00018 156 20 C 1S 0.00215 -0.00592 0.00054 -0.00684 0.00000 157 2S -0.00412 0.01178 0.00015 0.01759 -0.00211 158 2PX -0.01586 0.04182 -0.01600 0.06941 -0.02337 159 2PY -0.00476 0.00047 0.01387 0.01266 -0.00347 160 2PZ -0.01329 0.03684 -0.01085 0.06697 -0.02405 161 3S -0.00651 0.04043 -0.01583 0.02582 -0.00756 162 3PX -0.02020 0.03054 -0.01134 0.06200 -0.02274 163 3PY -0.00774 0.00101 0.00543 0.02752 -0.00859 164 3PZ -0.00501 0.03446 -0.00496 0.04223 -0.01208 165 4XX -0.00025 0.00034 -0.00046 0.00154 -0.00065 166 4YY 0.00051 0.00067 0.00001 0.00039 0.00041 167 4ZZ 0.00056 -0.00212 0.00080 -0.00298 0.00042 168 4XY 0.00022 -0.00096 -0.00111 -0.00146 -0.00024 169 4XZ -0.00004 -0.00078 -0.00195 -0.00054 -0.00065 170 4YZ 0.00000 -0.00077 -0.00064 -0.00051 -0.00063 171 21 H 1S 0.00167 -0.00642 0.00977 -0.01278 0.00786 172 2S 0.01070 -0.01043 0.01501 -0.03174 0.01640 173 22 C 1S 0.00076 -0.00342 0.00180 -0.00602 0.00355 174 2S -0.00061 0.01439 -0.00136 0.01485 -0.00374 175 2PX -0.00451 0.02131 0.02215 0.02983 0.00268 176 2PY 0.00325 -0.00218 -0.01124 -0.01356 0.00681 177 2PZ -0.00046 0.01566 0.00471 0.01379 0.00870 178 3S -0.00930 -0.00712 0.00523 0.02069 -0.00411 179 3PX -0.00477 0.03438 0.01598 0.02878 0.00352 180 3PY -0.00273 -0.01736 0.00057 -0.00179 -0.00221 181 3PZ -0.00210 -0.00169 0.00406 0.01374 0.00167 182 4XX 0.00040 -0.00053 -0.00201 -0.00154 0.00031 183 4YY 0.00028 0.00138 -0.00025 0.00116 -0.00011 184 4ZZ 0.00018 -0.00156 0.00264 -0.00164 0.00033 185 4XY -0.00109 0.00182 -0.00148 0.00405 -0.00142 186 4XZ 0.00051 -0.00302 -0.00013 -0.00435 0.00108 187 4YZ -0.00085 0.00227 0.00005 0.00456 -0.00177 188 23 H 1S -0.00384 0.00499 0.00796 0.01781 -0.01075 189 2S -0.00294 -0.00291 0.00757 0.02038 -0.01380 26 27 28 29 30 26 3PZ 0.05819 27 4XX 0.00024 0.00073 28 4YY 0.00086 0.00012 0.00115 29 4ZZ -0.00117 0.00023 -0.00055 0.00110 30 4XY 0.00152 -0.00013 -0.00010 0.00021 0.00077 31 4XZ -0.00329 0.00011 0.00029 -0.00017 -0.00002 32 4YZ -0.00261 -0.00002 0.00007 -0.00015 -0.00032 33 4 C 1S 0.00238 0.00227 -0.00698 0.00297 0.00004 34 2S -0.01064 -0.00499 0.01226 -0.00672 -0.00009 35 2PX 0.02030 -0.00125 -0.00003 -0.00035 0.01330 36 2PY -0.02057 0.00696 -0.00598 0.01109 0.00061 37 2PZ 0.04579 0.00063 -0.00109 -0.00035 -0.00048 38 3S 0.00083 -0.00356 0.01149 -0.00851 -0.00172 39 3PX 0.01981 -0.00081 -0.00057 0.00037 0.00840 40 3PY -0.01293 0.00164 -0.00273 0.00483 0.00184 41 3PZ 0.01830 0.00021 0.00085 0.00040 0.00254 42 4XX 0.00020 0.00030 -0.00045 0.00033 0.00007 43 4YY 0.00085 -0.00045 -0.00015 -0.00011 0.00013 44 4ZZ 0.00041 0.00033 -0.00011 0.00033 -0.00030 45 4XY -0.00254 -0.00007 -0.00013 0.00030 0.00034 46 4XZ 0.00078 0.00002 -0.00013 -0.00007 -0.00017 47 4YZ -0.00298 -0.00010 -0.00006 0.00003 -0.00044 48 5 C 1S 0.00764 -0.00014 -0.00100 -0.00001 -0.00018 49 2S -0.00395 0.00036 0.00207 -0.00008 0.00030 50 2PX -0.01656 -0.00090 -0.00238 0.00204 0.00906 51 2PY 0.00307 -0.00028 -0.00428 0.00059 0.00091 52 2PZ -0.04323 -0.00088 0.00262 0.00258 0.00719 53 3S 0.00648 0.00071 0.00177 0.00061 0.00033 54 3PX -0.02114 -0.00118 -0.00133 0.00192 0.00702 55 3PY 0.00345 0.00002 -0.00120 -0.00061 0.00063 56 3PZ -0.02031 -0.00014 -0.00025 0.00243 0.00475 57 4XX 0.00101 0.00010 -0.00014 0.00001 -0.00025 58 4YY -0.00003 -0.00018 -0.00003 -0.00025 -0.00002 59 4ZZ -0.00003 0.00002 0.00017 0.00009 0.00023 60 4XY -0.00093 -0.00005 0.00007 0.00001 -0.00017 61 4XZ 0.00191 -0.00005 -0.00008 0.00001 0.00047 62 4YZ 0.00173 0.00020 -0.00038 0.00028 -0.00009 63 6 H 1S 0.00182 -0.00046 -0.00128 -0.00063 0.00001 64 2S -0.00344 -0.00112 -0.00111 -0.00081 0.00060 65 7 C 1S -0.00358 -0.00080 0.00084 -0.00123 0.00009 66 2S 0.00673 0.00130 -0.00166 0.00202 -0.00010 67 2PX 0.00045 -0.00055 0.00297 -0.00498 0.00083 68 2PY 0.00698 -0.00089 0.00122 -0.00142 0.00141 69 2PZ 0.01133 0.00258 -0.00318 0.00489 -0.00066 70 3S -0.00729 0.00150 -0.00463 0.00426 0.00151 71 3PX -0.00516 -0.00067 0.00173 -0.00267 -0.00010 72 3PY 0.00017 -0.00085 -0.00016 -0.00012 0.00119 73 3PZ 0.00544 0.00143 -0.00177 0.00201 0.00006 74 4XX -0.00163 -0.00001 -0.00013 0.00034 0.00024 75 4YY 0.00133 0.00005 0.00035 -0.00027 -0.00006 76 4ZZ -0.00042 -0.00011 -0.00012 -0.00016 -0.00026 77 4XY -0.00007 0.00001 0.00008 0.00007 -0.00006 78 4XZ 0.00128 0.00005 0.00025 -0.00033 0.00008 79 4YZ -0.00106 -0.00009 -0.00006 -0.00005 0.00005 80 8 H 1S -0.00544 -0.00086 0.00025 -0.00164 -0.00075 81 2S -0.00233 -0.00103 0.00042 -0.00286 -0.00152 82 9 H 1S -0.00080 0.00050 0.00001 -0.00025 0.00095 83 2S -0.00004 0.00001 0.00008 0.00050 0.00209 84 10 C 1S -0.00236 -0.00035 -0.00016 0.00006 0.00019 85 2S 0.00299 0.00054 0.00029 -0.00012 -0.00042 86 2PX -0.01822 -0.00036 0.00029 -0.00036 -0.00099 87 2PY -0.01601 0.00008 -0.00184 0.00130 -0.00100 88 2PZ 0.00414 0.00076 -0.00088 0.00025 -0.00074 89 3S 0.01169 0.00171 0.00200 -0.00190 -0.00316 90 3PX -0.01061 -0.00035 0.00052 -0.00053 -0.00054 91 3PY -0.01567 -0.00007 -0.00223 0.00173 -0.00070 92 3PZ 0.00320 0.00046 -0.00037 -0.00022 -0.00025 93 4XX 0.00065 0.00006 0.00001 -0.00005 -0.00043 94 4YY 0.00018 0.00000 -0.00009 0.00003 0.00006 95 4ZZ -0.00151 -0.00007 0.00003 0.00008 0.00040 96 4XY -0.00093 0.00001 -0.00007 0.00016 -0.00004 97 4XZ -0.00014 -0.00001 -0.00004 0.00002 0.00000 98 4YZ -0.00026 -0.00005 0.00002 -0.00011 0.00006 99 11 H 1S -0.00567 -0.00017 0.00009 0.00061 0.00118 100 2S -0.00733 -0.00038 -0.00011 0.00099 0.00307 101 12 H 1S -0.00836 0.00027 -0.00023 0.00005 -0.00205 102 2S 0.00074 0.00023 -0.00045 0.00039 -0.00214 103 13 H 1S 0.06088 -0.00203 -0.00398 0.00568 0.00595 104 2S 0.04162 0.00088 -0.00348 0.00601 0.00552 105 14 H 1S 0.00236 0.00081 0.00187 0.00086 -0.00413 106 2S 0.00210 0.00146 -0.00152 0.00199 -0.00450 107 15 C 1S -0.00183 -0.00009 0.00002 -0.00012 -0.00007 108 2S 0.00465 0.00005 -0.00008 0.00036 0.00038 109 2PX 0.00312 0.00001 0.00020 0.00074 0.00013 110 2PY 0.00256 0.00017 -0.00003 -0.00072 -0.00085 111 2PZ 0.00213 0.00037 0.00024 -0.00003 0.00004 112 3S 0.00541 0.00004 -0.00007 0.00060 0.00040 113 3PX -0.00728 0.00007 -0.00005 0.00013 -0.00075 114 3PY 0.00533 0.00030 0.00019 -0.00076 -0.00114 115 3PZ -0.00404 0.00023 -0.00008 -0.00071 -0.00007 116 4XX -0.00156 0.00007 -0.00006 -0.00019 -0.00006 117 4YY 0.00036 -0.00007 0.00001 0.00006 0.00001 118 4ZZ 0.00054 0.00000 0.00006 0.00007 -0.00001 119 4XY -0.00038 -0.00005 -0.00001 0.00007 0.00009 120 4XZ -0.00147 0.00000 -0.00009 -0.00016 -0.00003 121 4YZ 0.00071 -0.00005 0.00002 0.00013 0.00014 122 16 H 1S -0.00765 0.00009 -0.00041 -0.00097 -0.00025 123 2S -0.02104 0.00027 -0.00060 -0.00197 -0.00113 124 17 H 1S 0.00598 0.00017 0.00029 0.00050 0.00017 125 2S 0.00646 0.00001 0.00042 0.00117 -0.00023 126 18 O 1S -0.00120 0.00003 0.00028 0.00067 0.00020 127 2S 0.00430 0.00029 -0.00039 -0.00127 -0.00052 128 2PX -0.01173 0.00189 -0.00082 -0.00346 -0.00193 129 2PY 0.00846 0.00082 0.00040 0.00045 -0.00018 130 2PZ -0.03940 0.00109 -0.00148 -0.00451 -0.00238 131 3S 0.00850 0.00056 -0.00028 -0.00241 -0.00047 132 3PX -0.01153 0.00131 -0.00044 -0.00271 -0.00153 133 3PY 0.00897 0.00067 0.00032 0.00014 0.00013 134 3PZ -0.02902 0.00086 -0.00085 -0.00364 -0.00237 135 4XX -0.00044 -0.00003 -0.00010 0.00012 0.00017 136 4YY 0.00067 0.00004 0.00003 0.00001 -0.00003 137 4ZZ 0.00020 -0.00004 0.00006 0.00005 -0.00013 138 4XY -0.00044 0.00009 -0.00003 -0.00014 -0.00008 139 4XZ -0.00077 -0.00007 -0.00002 0.00007 0.00003 140 4YZ -0.00129 0.00002 -0.00009 -0.00013 -0.00005 141 19 O 1S 0.00205 0.00009 0.00005 -0.00009 -0.00039 142 2S -0.00568 -0.00030 -0.00012 0.00025 0.00091 143 2PX -0.01803 0.00010 -0.00069 -0.00046 0.00128 144 2PY 0.00503 0.00007 0.00036 -0.00042 -0.00035 145 2PZ -0.01214 -0.00015 -0.00070 -0.00152 0.00076 146 3S -0.00465 -0.00071 -0.00058 0.00027 0.00184 147 3PX -0.01529 0.00000 -0.00055 -0.00055 0.00063 148 3PY 0.00110 0.00011 0.00039 -0.00036 -0.00066 149 3PZ -0.01449 -0.00016 -0.00043 -0.00104 0.00052 150 4XX 0.00124 0.00003 0.00000 -0.00003 -0.00005 151 4YY 0.00001 0.00001 0.00000 0.00003 0.00008 152 4ZZ -0.00107 -0.00001 0.00005 0.00005 -0.00003 153 4XY 0.00071 -0.00001 0.00002 0.00004 -0.00002 154 4XZ -0.00001 0.00000 0.00001 -0.00003 -0.00012 155 4YZ -0.00003 0.00001 0.00004 0.00001 -0.00008 156 20 C 1S -0.00510 -0.00014 -0.00010 0.00004 0.00000 157 2S 0.00932 0.00020 0.00011 -0.00016 0.00028 158 2PX 0.04610 0.00029 -0.00035 0.00074 0.00042 159 2PY 0.00077 -0.00023 -0.00051 0.00118 0.00071 160 2PZ 0.03743 0.00057 -0.00016 0.00058 -0.00046 161 3S 0.02020 0.00058 0.00130 -0.00033 0.00078 162 3PX 0.03712 0.00019 -0.00030 0.00036 0.00031 163 3PY 0.01206 0.00002 -0.00056 0.00039 -0.00069 164 3PZ 0.02567 0.00055 0.00012 0.00040 0.00021 165 4XX 0.00092 0.00000 0.00004 0.00008 -0.00016 166 4YY 0.00063 0.00001 0.00000 0.00000 0.00008 167 4ZZ -0.00198 -0.00004 -0.00003 -0.00006 -0.00002 168 4XY -0.00013 0.00005 0.00008 -0.00023 -0.00031 169 4XZ 0.00062 0.00002 0.00006 -0.00007 -0.00031 170 4YZ -0.00050 0.00004 0.00008 -0.00020 -0.00030 171 21 H 1S -0.00834 -0.00030 -0.00033 0.00053 0.00141 172 2S -0.01833 -0.00041 -0.00052 0.00087 0.00233 173 22 C 1S -0.00327 -0.00073 -0.00019 -0.00079 -0.00064 174 2S 0.01037 0.00068 -0.00014 0.00054 0.00110 175 2PX 0.00666 -0.00075 -0.00203 0.00379 0.00483 176 2PY -0.00130 -0.00005 0.00055 -0.00138 -0.00092 177 2PZ 0.01234 -0.00027 -0.00171 0.00331 0.00453 178 3S 0.01026 0.00014 -0.00167 0.00223 0.00139 179 3PX 0.01176 0.00002 -0.00135 0.00275 0.00429 180 3PY -0.00330 -0.00001 -0.00028 -0.00112 -0.00220 181 3PZ 0.00582 -0.00049 -0.00116 0.00202 0.00254 182 4XX 0.00088 -0.00008 0.00002 0.00034 0.00016 183 4YY 0.00057 0.00000 0.00008 -0.00010 -0.00001 184 4ZZ -0.00229 0.00003 -0.00005 -0.00020 -0.00016 185 4XY 0.00286 0.00001 -0.00003 0.00001 -0.00002 186 4XZ -0.00204 -0.00014 -0.00004 0.00024 0.00009 187 4YZ 0.00225 0.00004 0.00001 0.00005 -0.00005 188 23 H 1S 0.00167 0.00048 0.00024 -0.00076 -0.00114 189 2S 0.00013 0.00043 0.00047 -0.00211 -0.00285 31 32 33 34 35 31 4XZ 0.00070 32 4YZ 0.00039 0.00134 33 4 C 1S -0.00043 -0.00025 2.05282 34 2S 0.00120 -0.00027 -0.06255 0.32755 35 2PX 0.00055 -0.00001 -0.00140 0.00251 0.35515 36 2PY -0.00204 0.00122 -0.00097 -0.00036 0.00138 37 2PZ 0.00043 0.01310 -0.00131 -0.00543 -0.03125 38 3S 0.00212 0.00433 -0.15830 0.24228 0.00292 39 3PX 0.00081 0.00212 0.00113 -0.00315 0.21933 40 3PY -0.00050 -0.00016 -0.00251 0.01345 0.02697 41 3PZ 0.00078 0.00298 -0.00982 0.03047 0.04208 42 4XX 0.00002 0.00010 -0.01240 -0.01304 0.00071 43 4YY -0.00013 0.00007 -0.01693 -0.00310 0.00128 44 4ZZ -0.00007 -0.00003 -0.01781 -0.00166 -0.00663 45 4XY 0.00017 -0.00044 0.00134 -0.00254 0.00125 46 4XZ 0.00000 -0.00026 0.00350 -0.00743 -0.00287 47 4YZ 0.00026 0.00091 -0.00175 0.00281 -0.00873 48 5 C 1S 0.00027 0.00211 0.01820 -0.03656 -0.01016 49 2S -0.00062 -0.00444 -0.03387 0.06338 0.01981 50 2PX 0.00203 0.00466 0.01247 -0.02888 0.18251 51 2PY 0.00086 0.00633 0.03913 -0.07807 0.00828 52 2PZ -0.00005 -0.00605 -0.06921 0.14403 0.15742 53 3S -0.00094 -0.00699 -0.01204 0.03990 0.00231 54 3PX 0.00233 0.00236 -0.00123 0.00105 0.13405 55 3PY 0.00008 0.00322 0.01122 -0.02913 0.01794 56 3PZ -0.00025 -0.00245 -0.01451 0.03846 0.08768 57 4XX -0.00002 0.00016 0.00275 -0.00570 -0.00647 58 4YY 0.00012 0.00015 0.00162 -0.00337 -0.00018 59 4ZZ 0.00001 0.00012 -0.00434 0.00759 0.00511 60 4XY 0.00005 -0.00015 -0.00115 0.00233 -0.00459 61 4XZ 0.00007 0.00009 0.00133 -0.00236 0.01200 62 4YZ -0.00005 0.00029 0.00435 -0.00871 -0.00393 63 6 H 1S 0.00045 0.00187 0.01202 -0.02505 0.00096 64 2S 0.00118 0.00241 0.01331 -0.02557 0.00975 65 7 C 1S 0.00097 0.00088 -0.00268 0.00519 0.00449 66 2S -0.00212 -0.00188 0.00477 -0.00902 -0.01318 67 2PX 0.00441 0.00293 -0.00575 0.00901 0.01475 68 2PY 0.00173 0.00217 0.00392 -0.00924 0.01090 69 2PZ -0.00494 -0.00269 0.00545 -0.01011 -0.01766 70 3S -0.00276 -0.00347 0.01276 -0.02471 -0.01193 71 3PX 0.00257 0.00249 -0.00401 0.00652 0.00231 72 3PY 0.00113 0.00223 0.00322 -0.00783 0.02237 73 3PZ -0.00265 -0.00177 0.00300 -0.00542 0.00005 74 4XX 0.00028 -0.00002 -0.00003 0.00016 0.00104 75 4YY 0.00006 0.00004 -0.00013 0.00028 -0.00171 76 4ZZ -0.00023 0.00020 -0.00007 -0.00015 0.00005 77 4XY -0.00010 -0.00004 -0.00012 0.00054 -0.00063 78 4XZ 0.00020 -0.00006 -0.00034 0.00061 0.00073 79 4YZ 0.00018 0.00002 0.00016 -0.00069 -0.00022 80 8 H 1S 0.00061 0.00052 -0.00055 0.00025 -0.00219 81 2S 0.00015 0.00176 -0.00112 0.00004 0.00426 82 9 H 1S 0.00152 0.00018 -0.00129 0.00194 0.00672 83 2S 0.00261 0.00057 -0.00202 0.00358 0.02594 84 10 C 1S 0.00011 -0.00014 -0.00306 0.00583 0.00800 85 2S -0.00015 0.00067 0.00645 -0.01548 -0.01868 86 2PX -0.00019 -0.00117 -0.00664 0.01796 -0.01459 87 2PY -0.00036 0.00007 0.00145 -0.00334 -0.00706 88 2PZ -0.00048 0.00095 0.01299 -0.03365 -0.02311 89 3S -0.00127 0.00103 0.00807 -0.01543 -0.07166 90 3PX -0.00016 -0.00135 -0.00507 0.01254 -0.00725 91 3PY -0.00043 0.00022 0.00350 -0.00783 -0.01741 92 3PZ -0.00036 0.00098 0.00772 -0.01716 -0.00500 93 4XX -0.00007 -0.00011 0.00040 -0.00111 -0.00869 94 4YY 0.00001 0.00010 0.00066 -0.00161 -0.00031 95 4ZZ 0.00004 -0.00011 -0.00193 0.00383 0.00968 96 4XY -0.00014 -0.00020 -0.00036 0.00095 -0.00075 97 4XZ 0.00002 0.00009 0.00028 -0.00057 -0.00042 98 4YZ 0.00013 0.00019 0.00043 -0.00131 0.00133 99 11 H 1S 0.00007 -0.00062 -0.00765 0.01861 0.02816 100 2S 0.00015 -0.00105 -0.01117 0.02682 0.07207 101 12 H 1S -0.00071 -0.00073 0.00146 -0.00211 -0.03905 102 2S -0.00074 -0.00096 0.00149 -0.00233 -0.03686 103 13 H 1S -0.00815 -0.01197 0.01228 -0.02561 0.00303 104 2S -0.00608 -0.01152 0.01413 -0.02480 0.01689 105 14 H 1S 0.00003 0.00776 -0.06047 0.11438 -0.10768 106 2S -0.00047 0.00806 -0.01307 0.02614 -0.10362 107 15 C 1S -0.00017 -0.00003 -0.00021 0.00037 -0.00255 108 2S 0.00037 0.00012 0.00045 -0.00093 0.01070 109 2PX 0.00031 -0.00002 0.00019 0.00090 0.00183 110 2PY -0.00048 -0.00029 0.00002 0.00104 -0.01262 111 2PZ -0.00002 0.00005 0.00044 0.00038 0.00406 112 3S 0.00059 0.00008 0.00163 -0.00175 0.00663 113 3PX -0.00012 -0.00037 0.00074 -0.00010 -0.02492 114 3PY -0.00051 -0.00010 -0.00013 0.00005 -0.01588 115 3PZ -0.00021 0.00012 0.00020 -0.00051 0.00432 116 4XX -0.00005 0.00002 -0.00009 -0.00044 -0.00044 117 4YY 0.00003 -0.00001 0.00010 0.00015 -0.00024 118 4ZZ 0.00000 -0.00002 -0.00004 0.00045 -0.00040 119 4XY 0.00002 0.00002 -0.00002 -0.00011 0.00120 120 4XZ -0.00003 0.00001 -0.00017 -0.00039 -0.00042 121 4YZ 0.00003 0.00003 -0.00001 -0.00058 0.00207 122 16 H 1S -0.00031 0.00007 -0.00043 -0.00223 -0.00288 123 2S -0.00088 -0.00011 -0.00064 -0.00291 -0.02267 124 17 H 1S 0.00018 -0.00001 0.00050 0.00107 0.00436 125 2S 0.00015 -0.00039 0.00031 0.00288 -0.01398 126 18 O 1S 0.00018 0.00005 0.00017 -0.00032 0.00064 127 2S -0.00032 0.00006 0.00030 -0.00040 -0.00314 128 2PX -0.00084 -0.00022 -0.00062 -0.00050 -0.02007 129 2PY 0.00034 -0.00009 0.00034 -0.00148 0.00167 130 2PZ -0.00090 0.00001 -0.00117 0.00070 -0.02971 131 3S -0.00121 -0.00080 -0.00277 0.00563 0.00737 132 3PX -0.00093 -0.00048 -0.00096 0.00146 -0.01782 133 3PY 0.00014 -0.00010 -0.00088 0.00020 0.00990 134 3PZ -0.00098 0.00000 -0.00122 0.00051 -0.03369 135 4XX 0.00017 0.00007 0.00038 -0.00036 0.00242 136 4YY 0.00002 0.00007 0.00014 -0.00032 0.00037 137 4ZZ -0.00009 -0.00001 0.00034 -0.00016 -0.00314 138 4XY -0.00003 -0.00004 -0.00004 0.00003 -0.00089 139 4XZ 0.00004 -0.00001 0.00003 -0.00005 -0.00067 140 4YZ 0.00001 0.00001 -0.00007 -0.00007 -0.00048 141 19 O 1S 0.00001 -0.00016 -0.00016 0.00196 -0.00628 142 2S 0.00006 0.00020 0.00099 -0.00335 0.01491 143 2PX -0.00034 0.00087 0.00076 -0.01201 0.02456 144 2PY -0.00013 -0.00017 -0.00049 0.00001 -0.00757 145 2PZ -0.00058 0.00064 -0.00063 -0.01549 0.01404 146 3S 0.00001 0.00139 -0.00251 -0.00868 0.03776 147 3PX -0.00044 0.00081 -0.00044 -0.00850 0.01225 148 3PY -0.00009 -0.00040 0.00028 0.00156 -0.01626 149 3PZ -0.00047 0.00035 -0.00023 -0.00919 0.00683 150 4XX 0.00001 -0.00004 0.00010 -0.00042 -0.00076 151 4YY 0.00003 -0.00002 -0.00004 0.00018 0.00183 152 4ZZ 0.00001 -0.00007 -0.00011 0.00126 -0.00155 153 4XY 0.00001 -0.00004 0.00000 0.00055 -0.00050 154 4XZ 0.00000 -0.00004 -0.00013 0.00040 -0.00269 155 4YZ -0.00002 -0.00002 -0.00002 0.00061 -0.00133 156 20 C 1S -0.00007 0.00005 -0.00147 0.00122 -0.00411 157 2S 0.00010 0.00032 0.00106 -0.00455 0.01445 158 2PX 0.00113 -0.00001 0.00434 -0.01455 0.01847 159 2PY 0.00026 0.00007 0.00049 -0.00143 0.00664 160 2PZ 0.00087 -0.00003 0.00469 -0.01528 0.00157 161 3S 0.00070 -0.00103 0.00628 0.00377 0.02070 162 3PX 0.00039 0.00091 0.00386 -0.01646 0.02051 163 3PY -0.00027 0.00071 0.00121 -0.01053 -0.00788 164 3PZ 0.00058 -0.00087 0.00700 -0.00537 0.00982 165 4XX -0.00003 -0.00005 -0.00017 0.00025 -0.00359 166 4YY 0.00003 0.00004 -0.00029 -0.00008 0.00185 167 4ZZ -0.00005 -0.00001 -0.00095 0.00042 -0.00117 168 4XY -0.00019 -0.00002 -0.00007 -0.00026 -0.00515 169 4XZ -0.00005 -0.00011 -0.00034 0.00041 -0.00639 170 4YZ -0.00021 -0.00004 0.00007 -0.00025 -0.00503 171 21 H 1S 0.00031 0.00024 -0.00109 0.00302 0.02317 172 2S 0.00077 -0.00015 -0.00149 0.00769 0.03344 173 22 C 1S -0.00042 -0.00008 -0.00081 0.00203 -0.00961 174 2S 0.00088 0.00014 0.00108 -0.00181 0.02494 175 2PX 0.00371 0.00084 0.00283 -0.00628 0.07962 176 2PY -0.00057 -0.00005 0.00030 -0.00018 -0.00869 177 2PZ 0.00410 0.00075 0.00256 -0.00486 0.07393 178 3S 0.00138 0.00157 0.00322 -0.01717 0.02582 179 3PX 0.00246 -0.00006 0.00175 -0.00019 0.07629 180 3PY -0.00125 0.00037 0.00071 -0.00701 -0.03392 181 3PZ 0.00261 0.00142 0.00133 -0.00757 0.04358 182 4XX 0.00009 -0.00004 -0.00011 0.00030 0.00113 183 4YY -0.00003 0.00002 -0.00013 0.00012 0.00060 184 4ZZ -0.00007 -0.00003 -0.00033 0.00043 -0.00323 185 4XY -0.00001 -0.00002 0.00019 -0.00064 0.00062 186 4XZ 0.00012 -0.00001 -0.00001 0.00032 -0.00079 187 4YZ -0.00003 -0.00003 0.00005 -0.00062 -0.00010 188 23 H 1S -0.00097 -0.00011 -0.00026 -0.00090 -0.01476 189 2S -0.00166 0.00013 -0.00046 -0.00318 -0.04092 36 37 38 39 40 36 2PY 0.41443 37 2PZ -0.00023 0.40212 38 3S -0.01317 0.04226 0.23665 39 3PX 0.01072 0.03526 0.00653 0.14682 40 3PY 0.13648 0.00083 -0.00804 0.02135 0.05806 41 3PZ 0.01216 0.12272 0.02201 0.04330 0.01311 42 4XX 0.00285 0.00347 -0.00858 0.00095 0.00047 43 4YY -0.01322 0.00403 -0.00280 0.00121 -0.00303 44 4ZZ 0.01343 -0.00166 0.00017 -0.00369 0.00273 45 4XY -0.00159 -0.00728 -0.00508 -0.00039 0.00047 46 4XZ -0.00739 -0.00687 -0.00603 -0.00244 -0.00263 47 4YZ 0.00074 0.01435 0.00535 -0.00323 -0.00013 48 5 C 1S -0.03659 0.07344 0.00947 0.00716 -0.00664 49 2S 0.07634 -0.14775 0.01598 -0.00751 0.01371 50 2PX -0.00835 0.12421 -0.01394 0.12106 0.00596 51 2PY -0.05062 0.15360 -0.09102 0.02349 0.00958 52 2PZ 0.15687 -0.18250 0.06290 0.07216 0.08827 53 3S 0.05277 -0.16229 -0.02058 -0.01949 0.00712 54 3PX 0.00031 0.05750 -0.00533 0.08767 0.01720 55 3PY -0.00609 0.06276 -0.01666 0.01808 0.00191 56 3PZ 0.07190 -0.04944 0.00408 0.04372 0.04173 57 4XX -0.00276 0.00710 -0.00163 -0.00327 -0.00219 58 4YY -0.01232 0.00174 -0.00546 -0.00019 -0.00297 59 4ZZ 0.00900 0.00395 0.00806 0.00416 0.00397 60 4XY -0.00024 -0.00387 0.00182 -0.00308 0.00027 61 4XZ -0.00174 0.00221 -0.00125 0.00835 0.00080 62 4YZ 0.00305 0.00980 -0.00542 -0.00080 -0.00011 63 6 H 1S -0.03529 0.02659 -0.05395 0.00252 -0.00017 64 2S -0.07176 0.04541 -0.05132 0.00957 -0.00649 65 7 C 1S -0.00369 -0.00385 0.01311 0.00380 -0.00348 66 2S 0.00692 0.00530 -0.02268 -0.00986 0.00517 67 2PX -0.01711 -0.00024 0.06531 0.02459 -0.01162 68 2PY -0.01170 0.02808 -0.01719 0.01252 -0.00780 69 2PZ 0.01848 -0.00080 -0.04681 -0.01384 0.02513 70 3S 0.02743 0.02149 -0.06190 -0.01099 0.02380 71 3PX -0.02113 0.00156 0.03593 0.00871 -0.01073 72 3PY -0.00754 0.02812 -0.01390 0.01969 0.00107 73 3PZ 0.01412 0.00023 -0.02411 -0.00260 0.01506 74 4XX 0.00096 0.00004 -0.00046 0.00163 0.00205 75 4YY -0.00189 0.00034 0.00085 -0.00143 -0.00180 76 4ZZ 0.00125 -0.00056 0.00166 -0.00045 -0.00058 77 4XY -0.00033 -0.00079 -0.00174 -0.00133 0.00012 78 4XZ -0.00126 0.00052 0.00292 0.00088 -0.00124 79 4YZ -0.00093 0.00099 -0.00025 -0.00013 -0.00139 80 8 H 1S -0.00239 -0.00167 0.01612 -0.00418 -0.01296 81 2S -0.00404 0.00328 0.02477 0.00015 -0.01710 82 9 H 1S 0.00025 -0.00058 0.02356 0.01370 0.00497 83 2S 0.00482 0.00549 0.02297 0.02957 0.00938 84 10 C 1S 0.00176 -0.01006 0.00444 0.00641 0.00522 85 2S -0.00610 0.02653 -0.01030 -0.01376 -0.00969 86 2PX 0.00154 -0.04034 -0.01306 -0.02221 0.01512 87 2PY 0.00385 0.00505 0.01032 -0.00645 0.00585 88 2PZ -0.01219 0.03951 -0.02962 -0.01983 -0.03845 89 3S 0.00866 0.03255 0.01325 -0.04952 -0.02284 90 3PX -0.01113 -0.03981 -0.00855 -0.01467 0.00354 91 3PY 0.00438 0.01674 -0.00848 -0.01147 0.00722 92 3PZ -0.00144 0.02931 -0.00547 -0.00460 -0.01771 93 4XX -0.00081 -0.00240 -0.00076 -0.00586 -0.00178 94 4YY -0.00172 0.00373 -0.00258 0.00026 -0.00013 95 4ZZ 0.00408 -0.00456 0.00336 0.00567 0.00314 96 4XY 0.00158 -0.00273 -0.00144 -0.00150 0.00105 97 4XZ -0.00098 0.00335 -0.00060 0.00016 0.00100 98 4YZ -0.00070 0.00275 -0.00064 0.00078 -0.00167 99 11 H 1S 0.01506 -0.01740 0.02092 0.01982 0.02578 100 2S 0.02254 -0.02835 0.02507 0.04661 0.03336 101 12 H 1S -0.00246 -0.01315 -0.01502 -0.03447 -0.00226 102 2S 0.00133 -0.01425 -0.01376 -0.02833 -0.00081 103 13 H 1S 0.04306 -0.02281 -0.06018 -0.00164 0.01990 104 2S 0.08409 -0.04849 -0.06560 0.00208 0.03592 105 14 H 1S 0.13136 0.20427 0.11162 -0.03751 0.03856 106 2S 0.11578 0.18742 0.05136 -0.03642 0.02570 107 15 C 1S -0.00074 -0.00130 0.00094 -0.00299 -0.00022 108 2S 0.00231 0.00345 0.00127 0.01040 0.00173 109 2PX 0.00183 -0.00043 0.00187 0.00523 0.00230 110 2PY -0.00063 -0.00513 0.00091 -0.00693 -0.00236 111 2PZ -0.00065 -0.00103 -0.00741 0.00285 -0.00161 112 3S 0.00142 0.00527 0.00125 0.00936 0.00196 113 3PX -0.00074 -0.00664 0.00035 -0.01783 -0.00139 114 3PY -0.00147 -0.00357 0.00330 -0.00998 -0.00365 115 3PZ -0.00234 -0.00296 0.00190 -0.00054 -0.00216 116 4XX -0.00025 -0.00041 0.00161 -0.00123 -0.00034 117 4YY 0.00000 -0.00017 -0.00058 0.00008 0.00009 118 4ZZ -0.00004 -0.00036 -0.00114 0.00004 0.00003 119 4XY 0.00009 0.00047 0.00034 0.00088 -0.00002 120 4XZ -0.00028 -0.00030 0.00144 -0.00114 -0.00035 121 4YZ -0.00005 0.00072 0.00193 0.00131 -0.00034 122 16 H 1S -0.00129 -0.00121 0.00699 -0.00700 -0.00194 123 2S -0.00476 -0.01121 0.01047 -0.02740 -0.00600 124 17 H 1S 0.00073 0.00111 -0.00791 0.00601 0.00032 125 2S 0.00266 -0.00045 -0.01359 -0.00451 0.00105 126 18 O 1S -0.00007 0.00055 -0.00149 0.00036 -0.00011 127 2S -0.00067 -0.00034 0.00640 -0.00155 -0.00105 128 2PX -0.00058 -0.01189 0.00853 -0.02170 -0.00218 129 2PY 0.00222 -0.00108 0.00834 0.00126 0.00103 130 2PZ -0.00332 -0.01574 -0.01135 -0.03542 0.00041 131 3S 0.00386 -0.00662 0.00587 0.00152 0.00014 132 3PX -0.00060 -0.01388 0.00558 -0.02051 -0.00226 133 3PY 0.00307 0.00115 0.00721 0.00686 0.00142 134 3PZ -0.00486 -0.01600 -0.00620 -0.03489 -0.00288 135 4XX 0.00028 0.00143 -0.00044 0.00213 0.00082 136 4YY -0.00024 0.00065 0.00061 0.00047 -0.00010 137 4ZZ -0.00064 -0.00098 -0.00001 -0.00210 -0.00084 138 4XY -0.00007 -0.00058 0.00006 -0.00107 -0.00008 139 4XZ -0.00015 -0.00021 -0.00034 -0.00041 0.00016 140 4YZ -0.00010 -0.00010 -0.00041 -0.00051 0.00018 141 19 O 1S 0.00032 -0.00258 0.00144 -0.00170 0.00117 142 2S -0.00050 0.00319 -0.00728 0.00502 -0.00105 143 2PX -0.00146 0.00916 0.02296 0.00606 -0.00432 144 2PY -0.00366 -0.00455 -0.00490 -0.01113 -0.00434 145 2PZ -0.00533 -0.00171 0.05107 -0.00745 -0.01536 146 3S -0.00003 0.02601 -0.00296 0.01932 -0.00177 147 3PX -0.00192 0.00781 0.01867 -0.00007 -0.00418 148 3PY -0.00301 -0.01028 -0.00434 -0.01578 -0.00375 149 3PZ -0.00427 -0.00549 0.03328 -0.00944 -0.01008 150 4XX -0.00008 -0.00040 0.00091 -0.00020 -0.00041 151 4YY 0.00015 -0.00016 0.00034 0.00150 0.00035 152 4ZZ 0.00018 -0.00168 -0.00145 -0.00106 0.00060 153 4XY 0.00025 -0.00059 -0.00080 0.00012 0.00034 154 4XZ -0.00003 -0.00094 0.00037 -0.00183 -0.00029 155 4YZ 0.00015 -0.00007 -0.00217 -0.00051 0.00048 156 20 C 1S -0.00076 -0.00342 0.00181 -0.00602 -0.00355 157 2S 0.00062 0.01439 -0.00137 0.01485 0.00375 158 2PX 0.00451 0.02131 0.02215 0.02983 -0.00268 159 2PY 0.00325 0.00218 0.01124 0.01357 0.00680 160 2PZ 0.00047 0.01565 0.00469 0.01379 -0.00870 161 3S 0.00929 -0.00712 0.00522 0.02070 0.00412 162 3PX 0.00477 0.03438 0.01597 0.02878 -0.00352 163 3PY -0.00272 0.01736 -0.00057 0.00180 -0.00221 164 3PZ 0.00210 -0.00170 0.00405 0.01373 -0.00166 165 4XX -0.00040 -0.00053 -0.00201 -0.00155 -0.00031 166 4YY -0.00028 0.00138 -0.00025 0.00116 0.00011 167 4ZZ -0.00018 -0.00156 0.00264 -0.00164 -0.00033 168 4XY -0.00109 -0.00182 0.00148 -0.00406 -0.00142 169 4XZ -0.00051 -0.00302 -0.00013 -0.00435 -0.00108 170 4YZ -0.00085 -0.00227 -0.00005 -0.00457 -0.00177 171 21 H 1S 0.00384 0.00499 0.00797 0.01782 0.01074 172 2S 0.00294 -0.00292 0.00757 0.02039 0.01380 173 22 C 1S -0.00215 -0.00592 0.00054 -0.00684 0.00000 174 2S 0.00412 0.01177 0.00014 0.01758 0.00211 175 2PX 0.01586 0.04181 -0.01600 0.06941 0.02337 176 2PY -0.00475 -0.00047 -0.01388 -0.01267 -0.00347 177 2PZ 0.01329 0.03684 -0.01086 0.06700 0.02406 178 3S 0.00652 0.04042 -0.01583 0.02582 0.00756 179 3PX 0.02019 0.03052 -0.01135 0.06200 0.02274 180 3PY -0.00773 -0.00100 -0.00543 -0.02751 -0.00859 181 3PZ 0.00502 0.03447 -0.00497 0.04225 0.01209 182 4XX 0.00025 0.00034 -0.00046 0.00154 0.00065 183 4YY -0.00051 0.00067 0.00001 0.00039 -0.00041 184 4ZZ -0.00056 -0.00212 0.00080 -0.00298 -0.00042 185 4XY 0.00022 0.00096 0.00111 0.00146 -0.00024 186 4XZ 0.00004 -0.00078 -0.00195 -0.00054 0.00065 187 4YZ 0.00000 0.00077 0.00064 0.00051 -0.00063 188 23 H 1S -0.00167 -0.00642 0.00977 -0.01278 -0.00786 189 2S -0.01069 -0.01042 0.01500 -0.03174 -0.01640 41 42 43 44 45 41 3PZ 0.05818 42 4XX 0.00024 0.00073 43 4YY 0.00086 0.00012 0.00115 44 4ZZ -0.00118 0.00023 -0.00055 0.00110 45 4XY -0.00152 0.00013 0.00010 -0.00021 0.00077 46 4XZ -0.00329 0.00011 0.00028 -0.00017 0.00002 47 4YZ 0.00261 0.00002 -0.00006 0.00015 -0.00032 48 5 C 1S 0.00572 0.00197 0.00121 -0.00362 -0.00128 49 2S -0.03329 -0.00391 -0.00333 0.00684 0.00250 50 2PX 0.06023 0.00460 0.00045 -0.00425 0.00552 51 2PY 0.05154 0.00268 0.01327 -0.00905 0.00056 52 2PZ -0.01037 -0.00489 -0.00353 -0.00330 0.00434 53 3S -0.03123 -0.00338 -0.00245 0.00651 0.00289 54 3PX 0.03952 0.00206 0.00142 -0.00442 0.00489 55 3PY 0.01564 0.00127 0.00390 -0.00289 -0.00013 56 3PZ 0.00712 -0.00047 -0.00120 -0.00262 0.00337 57 4XX 0.00056 0.00031 -0.00012 0.00007 -0.00022 58 4YY 0.00071 -0.00004 0.00096 -0.00069 0.00013 59 4ZZ 0.00238 -0.00013 -0.00047 0.00016 -0.00017 60 4XY -0.00168 -0.00014 -0.00005 0.00002 0.00001 61 4XZ 0.00240 0.00008 0.00026 -0.00040 -0.00009 62 4YZ 0.00183 0.00041 -0.00008 0.00031 -0.00014 63 6 H 1S 0.01405 -0.00033 0.00812 -0.00390 0.00110 64 2S 0.02119 0.00003 0.00887 -0.00647 0.00127 65 7 C 1S -0.00236 -0.00035 -0.00016 0.00006 -0.00019 66 2S 0.00298 0.00054 0.00029 -0.00012 0.00042 67 2PX -0.01822 -0.00036 0.00029 -0.00036 0.00099 68 2PY 0.01600 -0.00008 0.00184 -0.00130 -0.00100 69 2PZ 0.00412 0.00076 -0.00088 0.00025 0.00074 70 3S 0.01167 0.00171 0.00200 -0.00190 0.00316 71 3PX -0.01062 -0.00035 0.00052 -0.00053 0.00054 72 3PY 0.01567 0.00007 0.00223 -0.00173 -0.00070 73 3PZ 0.00319 0.00046 -0.00037 -0.00022 0.00025 74 4XX 0.00065 0.00006 0.00001 -0.00005 0.00043 75 4YY 0.00018 0.00000 -0.00009 0.00003 -0.00006 76 4ZZ -0.00151 -0.00007 0.00003 0.00008 -0.00040 77 4XY 0.00093 -0.00001 0.00007 -0.00016 -0.00004 78 4XZ -0.00014 -0.00001 -0.00004 0.00002 0.00000 79 4YZ 0.00026 0.00005 -0.00002 0.00011 0.00006 80 8 H 1S -0.00566 -0.00017 0.00009 0.00061 -0.00118 81 2S -0.00732 -0.00039 -0.00011 0.00099 -0.00307 82 9 H 1S -0.00836 0.00027 -0.00023 0.00005 0.00205 83 2S 0.00074 0.00023 -0.00044 0.00039 0.00214 84 10 C 1S -0.00358 -0.00080 0.00084 -0.00123 -0.00009 85 2S 0.00673 0.00130 -0.00166 0.00202 0.00010 86 2PX 0.00045 -0.00055 0.00297 -0.00498 -0.00083 87 2PY -0.00697 0.00089 -0.00122 0.00142 0.00141 88 2PZ 0.01134 0.00258 -0.00318 0.00489 0.00066 89 3S -0.00728 0.00150 -0.00463 0.00425 -0.00151 90 3PX -0.00516 -0.00067 0.00172 -0.00267 0.00010 91 3PY -0.00016 0.00085 0.00016 0.00012 0.00119 92 3PZ 0.00544 0.00143 -0.00177 0.00201 -0.00006 93 4XX -0.00163 -0.00001 -0.00013 0.00034 -0.00024 94 4YY 0.00133 0.00005 0.00035 -0.00027 0.00006 95 4ZZ -0.00042 -0.00011 -0.00012 -0.00016 0.00026 96 4XY 0.00007 -0.00001 -0.00008 -0.00007 -0.00006 97 4XZ 0.00128 0.00005 0.00025 -0.00033 -0.00008 98 4YZ 0.00106 0.00009 0.00006 0.00005 0.00005 99 11 H 1S -0.00544 -0.00086 0.00025 -0.00164 0.00076 100 2S -0.00233 -0.00103 0.00042 -0.00286 0.00152 101 12 H 1S -0.00079 0.00050 0.00001 -0.00025 -0.00095 102 2S -0.00004 0.00001 0.00008 0.00050 -0.00208 103 13 H 1S 0.00236 0.00081 0.00186 0.00087 0.00413 104 2S 0.00209 0.00147 -0.00152 0.00200 0.00450 105 14 H 1S 0.06087 -0.00203 -0.00398 0.00567 -0.00596 106 2S 0.04161 0.00088 -0.00348 0.00600 -0.00552 107 15 C 1S -0.00183 -0.00009 0.00002 -0.00012 0.00007 108 2S 0.00465 0.00005 -0.00008 0.00036 -0.00038 109 2PX 0.00312 0.00001 0.00020 0.00074 -0.00013 110 2PY -0.00256 -0.00017 0.00003 0.00073 -0.00085 111 2PZ 0.00213 0.00037 0.00024 -0.00003 -0.00004 112 3S 0.00541 0.00004 -0.00007 0.00060 -0.00040 113 3PX -0.00728 0.00007 -0.00005 0.00013 0.00075 114 3PY -0.00533 -0.00030 -0.00019 0.00077 -0.00114 115 3PZ -0.00404 0.00023 -0.00008 -0.00071 0.00007 116 4XX -0.00156 0.00007 -0.00006 -0.00019 0.00006 117 4YY 0.00036 -0.00007 0.00001 0.00006 -0.00001 118 4ZZ 0.00054 0.00000 0.00006 0.00007 0.00001 119 4XY 0.00038 0.00005 0.00001 -0.00007 0.00009 120 4XZ -0.00147 0.00000 -0.00009 -0.00016 0.00003 121 4YZ -0.00071 0.00005 -0.00002 -0.00013 0.00014 122 16 H 1S -0.00765 0.00009 -0.00041 -0.00097 0.00025 123 2S -0.02105 0.00027 -0.00060 -0.00197 0.00113 124 17 H 1S 0.00599 0.00017 0.00029 0.00050 -0.00017 125 2S 0.00646 0.00001 0.00042 0.00117 0.00023 126 18 O 1S 0.00205 0.00009 0.00005 -0.00009 0.00039 127 2S -0.00568 -0.00030 -0.00012 0.00025 -0.00091 128 2PX -0.01803 0.00010 -0.00069 -0.00045 -0.00128 129 2PY -0.00503 -0.00007 -0.00036 0.00042 -0.00035 130 2PZ -0.01215 -0.00015 -0.00069 -0.00152 -0.00076 131 3S -0.00464 -0.00071 -0.00058 0.00027 -0.00184 132 3PX -0.01529 0.00000 -0.00055 -0.00055 -0.00063 133 3PY -0.00110 -0.00011 -0.00039 0.00036 -0.00066 134 3PZ -0.01449 -0.00016 -0.00043 -0.00104 -0.00052 135 4XX 0.00124 0.00003 0.00000 -0.00003 0.00005 136 4YY 0.00001 0.00001 0.00000 0.00003 -0.00008 137 4ZZ -0.00107 -0.00001 0.00005 0.00005 0.00003 138 4XY -0.00071 0.00001 -0.00002 -0.00004 -0.00002 139 4XZ -0.00001 0.00000 0.00001 -0.00003 0.00012 140 4YZ 0.00003 -0.00001 -0.00004 -0.00001 -0.00008 141 19 O 1S -0.00120 0.00003 0.00028 0.00067 -0.00020 142 2S 0.00429 0.00029 -0.00039 -0.00127 0.00052 143 2PX -0.01173 0.00189 -0.00082 -0.00346 0.00192 144 2PY -0.00846 -0.00082 -0.00040 -0.00045 -0.00018 145 2PZ -0.03940 0.00109 -0.00148 -0.00451 0.00238 146 3S 0.00850 0.00056 -0.00028 -0.00241 0.00047 147 3PX -0.01154 0.00131 -0.00044 -0.00271 0.00152 148 3PY -0.00897 -0.00067 -0.00032 -0.00014 0.00013 149 3PZ -0.02902 0.00086 -0.00085 -0.00364 0.00237 150 4XX -0.00044 -0.00003 -0.00010 0.00012 -0.00017 151 4YY 0.00067 0.00004 0.00003 0.00001 0.00003 152 4ZZ 0.00020 -0.00004 0.00006 0.00005 0.00013 153 4XY 0.00044 -0.00009 0.00003 0.00014 -0.00008 154 4XZ -0.00077 -0.00007 -0.00002 0.00007 -0.00003 155 4YZ 0.00129 -0.00002 0.00009 0.00013 -0.00005 156 20 C 1S -0.00327 -0.00073 -0.00019 -0.00079 0.00064 157 2S 0.01038 0.00068 -0.00014 0.00054 -0.00110 158 2PX 0.00666 -0.00075 -0.00203 0.00379 -0.00483 159 2PY 0.00129 0.00005 -0.00055 0.00138 -0.00092 160 2PZ 0.01236 -0.00027 -0.00171 0.00331 -0.00453 161 3S 0.01026 0.00014 -0.00167 0.00223 -0.00139 162 3PX 0.01177 0.00002 -0.00135 0.00275 -0.00429 163 3PY 0.00331 0.00001 0.00028 0.00112 -0.00220 164 3PZ 0.00582 -0.00049 -0.00116 0.00202 -0.00254 165 4XX 0.00088 -0.00008 0.00002 0.00034 -0.00016 166 4YY 0.00057 0.00000 0.00008 -0.00010 0.00001 167 4ZZ -0.00229 0.00003 -0.00005 -0.00020 0.00016 168 4XY -0.00286 -0.00001 0.00003 -0.00001 -0.00002 169 4XZ -0.00204 -0.00014 -0.00004 0.00024 -0.00009 170 4YZ -0.00225 -0.00004 -0.00001 -0.00005 -0.00005 171 21 H 1S 0.00166 0.00048 0.00024 -0.00076 0.00114 172 2S 0.00012 0.00043 0.00047 -0.00211 0.00285 173 22 C 1S -0.00510 -0.00013 -0.00010 0.00004 0.00000 174 2S 0.00932 0.00020 0.00011 -0.00016 -0.00028 175 2PX 0.04610 0.00029 -0.00035 0.00074 -0.00042 176 2PY -0.00076 0.00023 0.00051 -0.00118 0.00071 177 2PZ 0.03744 0.00057 -0.00016 0.00058 0.00046 178 3S 0.02020 0.00058 0.00130 -0.00033 -0.00078 179 3PX 0.03712 0.00019 -0.00030 0.00036 -0.00031 180 3PY -0.01205 -0.00002 0.00056 -0.00039 -0.00069 181 3PZ 0.02569 0.00055 0.00012 0.00040 -0.00021 182 4XX 0.00092 0.00000 0.00004 0.00008 0.00016 183 4YY 0.00063 0.00001 0.00000 0.00000 -0.00008 184 4ZZ -0.00198 -0.00004 -0.00003 -0.00006 0.00002 185 4XY 0.00013 -0.00005 -0.00008 0.00023 -0.00031 186 4XZ 0.00062 0.00002 0.00006 -0.00007 0.00031 187 4YZ 0.00050 -0.00004 -0.00008 0.00020 -0.00030 188 23 H 1S -0.00834 -0.00030 -0.00033 0.00053 -0.00141 189 2S -0.01833 -0.00041 -0.00052 0.00087 -0.00233 46 47 48 49 50 46 4XZ 0.00070 47 4YZ -0.00039 0.00134 48 5 C 1S 0.00125 0.00482 2.05494 49 2S -0.00243 -0.00896 -0.06108 0.32600 50 2PX -0.00985 0.00406 0.00137 0.00135 0.34894 51 2PY 0.00317 -0.00231 -0.00186 -0.00372 -0.01259 52 2PZ -0.00244 -0.00890 -0.00409 0.00570 -0.03323 53 3S 0.00010 -0.01073 -0.19678 0.28869 -0.04143 54 3PX -0.00561 0.00132 0.00513 -0.00814 0.20157 55 3PY -0.00002 -0.00060 0.00719 0.00824 0.02145 56 3PZ -0.00237 -0.00332 0.00797 -0.01694 0.04361 57 4XX 0.00014 0.00052 -0.01165 -0.01268 -0.00008 58 4YY 0.00045 -0.00038 -0.01845 0.00165 -0.00442 59 4ZZ -0.00046 0.00038 -0.01376 -0.00746 0.00382 60 4XY 0.00021 0.00005 0.00144 -0.00305 -0.00713 61 4XZ 0.00017 -0.00030 0.00268 -0.00572 0.00067 62 4YZ -0.00007 0.00039 0.00106 -0.00231 0.00357 63 6 H 1S 0.00250 -0.00540 -0.05974 0.11313 -0.03566 64 2S 0.00294 -0.00316 -0.01318 0.02654 -0.02582 65 7 C 1S 0.00011 0.00014 -0.00188 0.00452 0.00258 66 2S -0.00015 -0.00067 0.00482 -0.00915 -0.01152 67 2PX -0.00019 0.00117 -0.00233 0.01074 0.01516 68 2PY 0.00036 0.00007 0.01008 -0.02606 -0.02638 69 2PZ -0.00048 -0.00095 0.00332 -0.00979 -0.00894 70 3S -0.00127 -0.00103 -0.00249 -0.01275 0.02497 71 3PX -0.00016 0.00135 0.00056 0.00525 0.01173 72 3PY 0.00043 0.00022 0.00694 -0.02183 -0.01114 73 3PZ -0.00036 -0.00098 -0.00008 -0.00677 -0.00007 74 4XX -0.00007 0.00011 0.00016 -0.00042 0.00365 75 4YY 0.00001 -0.00010 -0.00049 0.00081 -0.00065 76 4ZZ 0.00004 0.00011 -0.00026 0.00065 -0.00200 77 4XY 0.00014 -0.00020 0.00116 -0.00266 -0.00330 78 4XZ 0.00002 -0.00009 -0.00026 0.00086 0.00015 79 4YZ -0.00013 0.00019 -0.00106 0.00215 0.00485 80 8 H 1S 0.00007 0.00062 -0.00412 0.01082 0.00465 81 2S 0.00015 0.00105 -0.00541 0.01200 0.00032 82 9 H 1S -0.00071 0.00073 -0.00198 0.00839 0.02437 83 2S -0.00074 0.00096 -0.00264 0.00790 0.03233 84 10 C 1S 0.00097 -0.00088 0.01244 -0.02357 -0.03606 85 2S -0.00212 0.00188 -0.02396 0.03949 0.07419 86 2PX 0.00441 -0.00294 0.04790 -0.10348 -0.10578 87 2PY -0.00173 0.00218 -0.02375 0.04950 0.08846 88 2PZ -0.00494 0.00270 -0.04592 0.09406 0.13904 89 3S -0.00276 0.00347 0.00574 0.02217 0.05712 90 3PX 0.00257 -0.00249 0.00940 -0.03226 -0.05668 91 3PY -0.00113 0.00223 -0.00508 0.00884 0.04983 92 3PZ -0.00265 0.00177 -0.00844 0.03021 0.07258 93 4XX 0.00028 0.00002 -0.00124 0.00155 -0.00791 94 4YY 0.00006 -0.00004 0.00066 -0.00218 -0.00160 95 4ZZ -0.00023 -0.00020 -0.00153 0.00225 0.00636 96 4XY 0.00010 -0.00004 0.00307 -0.00570 -0.00321 97 4XZ 0.00020 0.00006 0.00455 -0.00898 -0.00379 98 4YZ -0.00018 0.00002 -0.00296 0.00534 0.00633 99 11 H 1S 0.00061 -0.00052 0.00836 -0.01923 -0.00781 100 2S 0.00015 -0.00176 0.01324 -0.02578 0.00587 101 12 H 1S 0.00152 -0.00018 0.00784 -0.02317 -0.02370 102 2S 0.00261 -0.00057 0.01198 -0.02844 -0.06285 103 13 H 1S 0.00003 -0.00776 -0.00745 0.01733 0.00073 104 2S -0.00047 -0.00806 -0.01207 0.02472 0.00396 105 14 H 1S -0.00814 0.01198 0.01303 -0.02811 0.00993 106 2S -0.00607 0.01152 0.01856 -0.03297 0.02490 107 15 C 1S -0.00017 0.00003 0.00027 0.00024 0.00299 108 2S 0.00037 -0.00012 -0.00037 -0.00033 -0.00789 109 2PX 0.00031 0.00002 -0.00136 0.00248 -0.01146 110 2PY 0.00048 -0.00029 -0.00231 0.00451 -0.02135 111 2PZ -0.00002 -0.00005 -0.00019 0.00112 0.00274 112 3S 0.00059 -0.00008 -0.00011 -0.00143 -0.01462 113 3PX -0.00012 0.00037 -0.00091 0.00222 -0.00299 114 3PY 0.00051 -0.00010 -0.00177 0.00298 -0.02405 115 3PZ -0.00021 -0.00012 0.00031 -0.00114 0.01038 116 4XX -0.00005 -0.00002 0.00038 -0.00037 0.00278 117 4YY 0.00003 0.00001 -0.00008 0.00011 -0.00156 118 4ZZ 0.00000 0.00002 -0.00012 0.00031 -0.00053 119 4XY -0.00002 0.00002 0.00018 -0.00052 0.00176 120 4XZ -0.00003 -0.00001 0.00032 -0.00043 0.00163 121 4YZ -0.00003 0.00003 0.00046 -0.00087 0.00279 122 16 H 1S -0.00031 -0.00007 0.00153 -0.00249 0.01279 123 2S -0.00088 0.00011 0.00193 -0.00161 0.02779 124 17 H 1S 0.00018 0.00001 -0.00090 0.00132 -0.00531 125 2S 0.00014 0.00039 -0.00194 0.00386 -0.01245 126 18 O 1S 0.00001 0.00016 0.00002 -0.00146 0.00291 127 2S 0.00006 -0.00020 -0.00038 0.00284 -0.00861 128 2PX -0.00034 -0.00087 -0.00122 0.00717 -0.00222 129 2PY 0.00013 -0.00017 -0.00050 0.00170 -0.00768 130 2PZ -0.00058 -0.00064 -0.00102 0.00620 0.00801 131 3S 0.00001 -0.00139 0.00101 0.00705 -0.01492 132 3PX -0.00044 -0.00081 -0.00035 0.00720 0.00158 133 3PY 0.00009 -0.00040 -0.00003 0.00141 -0.00584 134 3PZ -0.00047 -0.00035 -0.00184 0.00706 0.00302 135 4XX 0.00001 0.00004 0.00036 -0.00081 0.00128 136 4YY 0.00003 0.00002 -0.00018 -0.00013 -0.00076 137 4ZZ 0.00001 0.00007 -0.00033 0.00024 -0.00126 138 4XY -0.00001 -0.00004 0.00006 0.00026 0.00034 139 4XZ 0.00000 0.00004 0.00003 -0.00020 0.00061 140 4YZ 0.00002 -0.00002 -0.00003 0.00005 -0.00071 141 19 O 1S 0.00018 -0.00005 -0.00086 0.00337 -0.01008 142 2S -0.00032 -0.00006 0.00268 -0.00669 0.02196 143 2PX -0.00084 0.00022 0.00889 -0.01757 0.06628 144 2PY -0.00034 -0.00009 0.00037 0.00094 -0.00086 145 2PZ -0.00090 -0.00001 0.00866 -0.01316 0.06208 146 3S -0.00121 0.00080 0.00061 -0.01747 0.05593 147 3PX -0.00093 0.00048 0.00484 -0.01409 0.05226 148 3PY -0.00014 -0.00010 -0.00011 0.00346 -0.00652 149 3PZ -0.00098 0.00000 0.00749 -0.00983 0.05297 150 4XX 0.00017 -0.00007 -0.00003 0.00044 -0.00442 151 4YY 0.00002 -0.00007 0.00025 0.00059 0.00045 152 4ZZ -0.00009 0.00001 0.00030 0.00092 0.00040 153 4XY 0.00003 -0.00004 -0.00038 0.00095 -0.00295 154 4XZ 0.00004 0.00001 -0.00027 0.00084 -0.00236 155 4YZ -0.00001 0.00001 -0.00036 0.00061 -0.00133 156 20 C 1S -0.00042 0.00008 -0.00178 0.00203 0.01015 157 2S 0.00088 -0.00014 0.00088 -0.01175 -0.01513 158 2PX 0.00371 -0.00084 -0.00337 0.00217 -0.09619 159 2PY 0.00057 -0.00005 0.00036 -0.00341 -0.02838 160 2PZ 0.00410 -0.00075 -0.00708 0.00896 -0.08498 161 3S 0.00138 -0.00157 0.01627 -0.00059 -0.03824 162 3PX 0.00247 0.00007 0.00364 -0.00783 -0.05825 163 3PY 0.00125 0.00037 -0.00003 -0.00570 -0.03775 164 3PZ 0.00261 -0.00142 0.00155 0.00701 -0.05984 165 4XX 0.00009 0.00004 -0.00145 0.00260 -0.00450 166 4YY -0.00003 -0.00002 -0.00025 -0.00060 0.00146 167 4ZZ -0.00007 0.00003 -0.00002 -0.00077 0.00198 168 4XY 0.00001 -0.00002 -0.00061 0.00158 -0.00189 169 4XZ 0.00012 0.00001 -0.00108 0.00262 -0.00601 170 4YZ 0.00003 -0.00003 -0.00072 0.00176 -0.00142 171 21 H 1S -0.00097 0.00011 0.00590 -0.01362 0.02038 172 2S -0.00166 -0.00013 0.00655 -0.01226 0.04794 173 22 C 1S -0.00007 -0.00005 -0.00087 0.00340 -0.00345 174 2S 0.00010 -0.00032 0.00284 -0.00361 0.00871 175 2PX 0.00113 0.00001 0.00614 -0.01796 0.00239 176 2PY -0.00026 0.00007 0.00131 -0.00281 0.01762 177 2PZ 0.00087 0.00003 0.00598 -0.01531 0.01207 178 3S 0.00070 0.00103 -0.00273 -0.01789 0.00113 179 3PX 0.00039 -0.00091 0.00469 -0.01285 0.00853 180 3PY 0.00028 0.00071 -0.00257 -0.00144 -0.01041 181 3PZ 0.00058 0.00087 0.00230 -0.01589 0.00857 182 4XX -0.00003 0.00005 -0.00010 0.00008 0.00067 183 4YY 0.00003 -0.00004 0.00014 -0.00011 -0.00040 184 4ZZ -0.00005 0.00001 -0.00016 0.00093 0.00007 185 4XY 0.00019 -0.00002 -0.00029 0.00009 -0.00546 186 4XZ -0.00005 0.00011 0.00012 -0.00031 0.00234 187 4YZ 0.00021 -0.00004 -0.00042 0.00030 -0.00522 188 23 H 1S 0.00031 -0.00024 -0.00232 0.00538 -0.01953 189 2S 0.00077 0.00015 -0.00405 0.00722 -0.03565 51 52 53 54 55 51 2PY 0.41139 52 2PZ -0.01965 0.39186 53 3S 0.00160 0.00462 0.29354 54 3PX 0.02642 0.03980 -0.03135 0.13460 55 3PY 0.13270 -0.01204 -0.00442 0.02086 0.05435 56 3PZ 0.00315 0.16554 -0.02127 0.05104 0.00138 57 4XX -0.00550 -0.00825 -0.01007 -0.00215 -0.00209 58 4YY 0.02175 -0.00238 0.00408 -0.00070 0.00642 59 4ZZ -0.00996 0.00780 -0.00795 0.00300 -0.00273 60 4XY -0.00232 0.00298 -0.00191 -0.00336 -0.00167 61 4XZ 0.00586 0.00628 -0.00466 0.00247 0.00207 62 4YZ 0.00095 -0.01163 -0.00248 0.00016 0.00083 63 6 H 1S 0.26354 -0.01524 0.11156 -0.00247 0.08502 64 2S 0.24292 0.00119 0.03260 0.00816 0.07297 65 7 C 1S -0.00948 -0.00507 0.00063 0.00005 -0.00297 66 2S 0.01815 0.01179 -0.00690 -0.00391 0.00873 67 2PX -0.00543 -0.01074 -0.01495 0.01466 0.02169 68 2PY 0.03534 0.01527 -0.02631 -0.01499 0.01262 69 2PZ 0.00623 0.01169 -0.01130 -0.00689 -0.01255 70 3S 0.08000 0.03942 -0.00945 0.02905 0.02681 71 3PX -0.00078 -0.01384 -0.01044 0.00962 0.01197 72 3PY 0.05358 0.01822 -0.01954 -0.00004 0.01613 73 3PZ 0.00805 0.01470 -0.00764 -0.00018 -0.00304 74 4XX 0.00128 0.00196 -0.00068 0.00402 0.00000 75 4YY -0.00189 -0.00247 0.00049 -0.00173 -0.00037 76 4ZZ -0.00081 -0.00116 0.00034 -0.00215 0.00033 77 4XY 0.00360 0.00442 -0.00074 -0.00167 -0.00002 78 4XZ -0.00083 -0.00124 0.00067 0.00003 0.00076 79 4YZ -0.00280 -0.00362 0.00239 0.00205 -0.00053 80 8 H 1S -0.01090 -0.01587 0.01435 -0.00147 0.00439 81 2S -0.02099 -0.02861 0.01288 -0.01138 0.00183 82 9 H 1S -0.00437 -0.00381 -0.00715 0.02215 0.00996 83 2S -0.01229 -0.00475 -0.00386 0.02883 0.00251 84 10 C 1S 0.02998 0.04416 0.00108 -0.00169 0.00483 85 2S -0.05503 -0.09016 0.01380 0.01259 -0.01502 86 2PX 0.09325 0.15607 -0.06879 -0.04388 0.00853 87 2PY -0.03189 -0.07093 0.03177 0.03958 -0.01132 88 2PZ -0.08294 -0.13093 0.09340 0.03897 -0.01735 89 3S -0.11781 -0.11981 -0.00959 -0.01347 -0.02719 90 3PX 0.04713 0.07739 -0.01392 -0.02374 0.00357 91 3PY 0.00330 -0.03351 0.00118 0.02542 -0.00175 92 3PZ -0.04278 -0.05938 0.02438 0.02246 -0.00471 93 4XX -0.00281 -0.00507 0.00362 -0.00668 -0.00209 94 4YY 0.00988 0.00164 -0.00155 0.00045 0.00350 95 4ZZ -0.00273 0.00848 -0.00028 0.00567 -0.00007 96 4XY -0.00243 0.00650 -0.00384 -0.00178 -0.00226 97 4XZ 0.00623 0.00419 -0.00794 -0.00103 0.00120 98 4YZ 0.00254 -0.00393 0.00518 0.00285 0.00178 99 11 H 1S 0.00217 0.03479 -0.03973 0.00862 -0.00045 100 2S 0.01066 0.08286 -0.04434 0.02829 0.00504 101 12 H 1S 0.00466 0.01467 -0.01004 -0.02695 -0.01210 102 2S 0.00793 0.01758 -0.00441 -0.04469 -0.01397 103 13 H 1S -0.01536 0.03355 0.03976 0.00069 -0.00618 104 2S -0.03064 0.06995 0.04599 0.00682 -0.01434 105 14 H 1S 0.00381 -0.04387 -0.05137 -0.00537 0.00706 106 2S -0.00038 -0.09600 -0.05570 -0.00627 0.00967 107 15 C 1S 0.00030 0.00114 -0.00368 0.00194 0.00126 108 2S -0.00138 -0.00188 0.00582 -0.00377 -0.00124 109 2PX -0.00154 -0.00335 0.01153 -0.00374 -0.00221 110 2PY -0.00326 -0.00771 0.01394 -0.01394 0.00028 111 2PZ 0.00073 0.00114 0.00543 0.00371 -0.00570 112 3S -0.00083 -0.00543 0.00443 -0.00692 -0.00087 113 3PX -0.00133 -0.00394 0.00018 -0.00163 0.00249 114 3PY -0.00635 -0.01166 0.00333 -0.01833 -0.00134 115 3PZ 0.00087 0.00565 -0.00744 0.00652 0.00362 116 4XX 0.00051 0.00110 -0.00272 0.00166 0.00214 117 4YY -0.00022 -0.00039 0.00080 -0.00111 -0.00083 118 4ZZ -0.00017 -0.00010 0.00177 -0.00018 -0.00125 119 4XY 0.00062 0.00083 0.00033 0.00147 0.00048 120 4XZ 0.00015 0.00077 -0.00332 0.00067 0.00188 121 4YZ 0.00053 0.00119 -0.00359 0.00202 0.00136 122 16 H 1S 0.00197 0.00486 -0.01619 0.00530 0.01053 123 2S 0.00339 0.00985 -0.02883 0.01288 0.01948 124 17 H 1S -0.00104 -0.00239 0.01208 -0.00158 -0.00876 125 2S -0.00333 -0.00850 0.02082 -0.00649 -0.01473 126 18 O 1S 0.00133 0.00101 0.00457 0.00208 -0.00260 127 2S -0.00305 -0.00527 -0.01157 -0.00614 0.00614 128 2PX -0.00519 -0.00202 -0.01280 -0.00674 0.01517 129 2PY -0.00657 -0.00397 -0.00840 -0.00805 -0.00077 130 2PZ 0.00389 0.00418 -0.00221 -0.00040 0.01151 131 3S -0.00945 0.00559 -0.00784 -0.01130 0.00440 132 3PX -0.00442 0.00312 -0.00780 -0.00337 0.01144 133 3PY -0.00675 -0.00124 -0.00525 -0.00639 -0.00116 134 3PZ 0.00182 -0.00072 -0.00101 -0.00407 0.00956 135 4XX 0.00060 0.00032 -0.00078 0.00132 0.00004 136 4YY 0.00003 -0.00104 -0.00018 -0.00066 0.00002 137 4ZZ -0.00029 -0.00124 0.00069 -0.00124 -0.00035 138 4XY 0.00010 0.00031 -0.00056 0.00016 0.00050 139 4XZ 0.00015 0.00021 -0.00010 0.00064 -0.00005 140 4YZ -0.00019 -0.00044 0.00019 -0.00054 0.00017 141 19 O 1S -0.00120 -0.00238 0.00144 -0.00263 0.00206 142 2S 0.00204 0.00742 0.00390 0.00683 -0.00694 143 2PX 0.01290 0.02471 -0.04868 0.04552 0.02806 144 2PY -0.00425 -0.00146 -0.02108 -0.01180 -0.00719 145 2PZ 0.01558 0.02920 -0.09211 0.03825 0.05303 146 3S 0.00874 0.00523 -0.02044 0.02387 -0.00109 147 3PX 0.01129 0.01697 -0.04105 0.03456 0.02404 148 3PY -0.00475 -0.00072 -0.00959 -0.01158 -0.00613 149 3PZ 0.01507 0.02887 -0.06528 0.03393 0.03855 150 4XX -0.00134 -0.00168 0.00033 -0.00301 -0.00034 151 4YY 0.00067 0.00094 0.00178 0.00115 0.00060 152 4ZZ -0.00037 0.00115 0.00200 0.00059 -0.00102 153 4XY -0.00044 -0.00067 0.00204 -0.00209 -0.00096 154 4XZ -0.00032 -0.00077 0.00053 -0.00173 -0.00002 155 4YZ 0.00013 -0.00079 0.00375 -0.00076 -0.00165 156 20 C 1S 0.00432 0.00361 0.00643 -0.00003 0.00140 157 2S -0.00318 -0.00713 -0.00115 -0.00217 -0.00542 158 2PX -0.03274 -0.05344 -0.00328 -0.06340 -0.00958 159 2PY -0.01781 -0.01151 -0.00310 -0.01665 0.00035 160 2PZ -0.02216 -0.05578 0.03657 -0.06051 -0.02169 161 3S -0.03810 0.00096 0.01385 -0.01594 -0.01742 162 3PX -0.02308 -0.04995 -0.00397 -0.04197 -0.00784 163 3PY 0.00623 -0.02707 -0.00071 -0.02790 -0.00033 164 3PZ -0.01612 -0.01992 0.01977 -0.03870 -0.01251 165 4XX -0.00217 -0.00488 0.00639 -0.00378 -0.00275 166 4YY 0.00225 0.00099 -0.00161 0.00109 0.00074 167 4ZZ 0.00006 0.00252 -0.00389 0.00146 0.00224 168 4XY 0.00082 -0.00154 -0.00038 -0.00156 0.00189 169 4XZ -0.00200 -0.00294 0.00234 -0.00458 -0.00115 170 4YZ 0.00062 -0.00120 0.00168 -0.00232 0.00026 171 21 H 1S 0.00124 0.02040 -0.02749 0.02254 0.01069 172 2S 0.01065 0.04126 -0.03277 0.04295 0.01626 173 22 C 1S -0.00462 -0.00223 -0.00191 -0.00291 0.00120 174 2S 0.00685 0.00600 -0.00263 0.00729 0.00026 175 2PX 0.00664 0.00500 0.00496 0.01484 -0.01266 176 2PY 0.01472 0.00875 -0.00300 0.01430 -0.00282 177 2PZ 0.00694 0.00835 -0.00920 0.02574 -0.00905 178 3S 0.04084 -0.00820 -0.00974 0.00298 0.00289 179 3PX 0.00807 0.02081 0.00119 0.01712 -0.00775 180 3PY 0.01209 -0.01394 -0.00633 -0.01235 0.00361 181 3PZ 0.00736 -0.00722 -0.00802 0.01411 -0.00454 182 4XX -0.00035 0.00020 0.00043 0.00098 -0.00086 183 4YY 0.00008 -0.00049 0.00088 -0.00024 -0.00030 184 4ZZ -0.00083 -0.00005 -0.00051 -0.00054 0.00100 185 4XY -0.00217 -0.00308 -0.00001 -0.00373 -0.00080 186 4XZ 0.00092 0.00171 0.00077 0.00234 -0.00078 187 4YZ -0.00158 -0.00311 0.00202 -0.00404 -0.00121 188 23 H 1S -0.00854 -0.01188 0.00796 -0.02138 0.00249 189 2S -0.01617 -0.03079 0.00731 -0.03644 0.00298 56 57 58 59 60 56 3PZ 0.08687 57 4XX -0.00292 0.00127 58 4YY -0.00124 -0.00040 0.00185 59 4ZZ 0.00383 0.00022 -0.00083 0.00134 60 4XY 0.00000 0.00012 -0.00016 0.00014 0.00038 61 4XZ 0.00273 -0.00009 0.00034 0.00007 -0.00002 62 4YZ -0.00367 0.00033 -0.00008 -0.00006 -0.00024 63 6 H 1S -0.01081 -0.00811 0.01662 -0.01016 -0.00237 64 2S 0.00332 -0.00547 0.01575 -0.00812 -0.00162 65 7 C 1S -0.00496 0.00045 -0.00142 0.00046 0.00079 66 2S 0.00965 -0.00095 0.00319 -0.00115 -0.00142 67 2PX -0.02705 0.00047 -0.00069 0.00134 0.00048 68 2PY 0.01784 -0.00243 0.00808 -0.00239 -0.00547 69 2PZ 0.01018 -0.00109 0.00084 -0.00022 -0.00059 70 3S 0.03635 -0.00264 0.00575 -0.00201 -0.00197 71 3PX -0.01674 -0.00002 0.00022 0.00031 0.00015 72 3PY 0.01327 -0.00159 0.00556 -0.00155 -0.00250 73 3PZ 0.01048 -0.00061 0.00032 0.00032 -0.00042 74 4XX 0.00058 -0.00003 -0.00010 0.00014 0.00020 75 4YY -0.00042 0.00006 0.00009 -0.00005 -0.00026 76 4ZZ -0.00125 0.00010 -0.00023 0.00002 0.00012 77 4XY 0.00246 0.00019 0.00016 -0.00019 0.00005 78 4XZ -0.00127 0.00006 -0.00006 0.00004 0.00001 79 4YZ -0.00114 0.00022 -0.00012 -0.00025 -0.00011 80 8 H 1S -0.00935 0.00148 -0.00152 -0.00049 0.00075 81 2S -0.01853 0.00239 -0.00248 -0.00055 0.00054 82 9 H 1S -0.01260 -0.00032 -0.00102 0.00150 0.00086 83 2S -0.01210 -0.00043 -0.00202 0.00252 0.00114 84 10 C 1S 0.00524 -0.00217 0.00156 -0.00143 0.00239 85 2S -0.01805 0.00325 -0.00345 0.00169 -0.00462 86 2PX 0.05917 0.00835 0.00282 -0.00375 0.00337 87 2PY -0.02975 0.00373 -0.00945 0.00316 0.00344 88 2PZ -0.04187 0.00581 -0.00289 -0.00993 -0.00554 89 3S -0.03146 0.00542 -0.00724 0.00263 -0.00422 90 3PX 0.02816 0.00303 0.00228 -0.00258 0.00160 91 3PY -0.00869 0.00205 -0.00365 0.00115 0.00156 92 3PZ -0.01695 0.00314 -0.00214 -0.00367 -0.00259 93 4XX -0.00403 0.00072 -0.00025 -0.00050 0.00023 94 4YY 0.00121 -0.00030 0.00084 -0.00035 -0.00017 95 4ZZ 0.00431 -0.00057 -0.00041 0.00080 0.00011 96 4XY 0.00329 0.00043 -0.00024 0.00003 0.00014 97 4XZ 0.00202 0.00031 0.00014 0.00018 0.00017 98 4YZ -0.00106 0.00007 0.00018 -0.00051 -0.00025 99 11 H 1S 0.01726 -0.00315 -0.00269 0.00875 0.00196 100 2S 0.03715 -0.00459 -0.00207 0.00871 0.00230 101 12 H 1S 0.00690 0.00852 -0.00239 -0.00292 0.00078 102 2S -0.00202 0.00744 -0.00166 -0.00322 0.00206 103 13 H 1S 0.02891 -0.00008 -0.00252 0.00052 -0.00010 104 2S 0.04556 -0.00094 -0.00366 0.00154 -0.00001 105 14 H 1S -0.01815 0.00274 -0.00556 0.00658 -0.00010 106 2S -0.03605 0.00426 -0.00527 0.00407 -0.00095 107 15 C 1S 0.00180 0.00012 0.00016 0.00000 -0.00009 108 2S -0.00621 -0.00003 -0.00029 0.00021 0.00009 109 2PX -0.01195 -0.00057 0.00007 0.00019 0.00001 110 2PY -0.01123 -0.00046 0.00011 -0.00036 0.00032 111 2PZ 0.00117 -0.00027 0.00020 0.00013 -0.00026 112 3S -0.00892 0.00036 -0.00018 0.00015 0.00023 113 3PX -0.00282 -0.00001 0.00014 -0.00032 0.00004 114 3PY -0.01094 0.00026 -0.00009 -0.00034 0.00020 115 3PZ 0.00588 0.00012 0.00009 0.00010 -0.00030 116 4XX 0.00122 0.00011 0.00000 -0.00001 -0.00007 117 4YY -0.00030 -0.00008 0.00002 0.00000 0.00007 118 4ZZ -0.00035 -0.00006 0.00000 -0.00003 -0.00001 119 4XY 0.00065 -0.00003 -0.00001 0.00002 0.00002 120 4XZ 0.00154 0.00013 -0.00001 0.00001 0.00000 121 4YZ 0.00160 0.00013 -0.00004 0.00006 0.00000 122 16 H 1S 0.00920 0.00061 -0.00012 -0.00010 -0.00014 123 2S 0.01836 0.00067 0.00015 -0.00040 -0.00043 124 17 H 1S -0.00401 -0.00031 -0.00002 0.00003 -0.00004 125 2S -0.00776 -0.00056 -0.00005 -0.00026 0.00022 126 18 O 1S 0.00092 -0.00012 -0.00012 -0.00010 0.00009 127 2S -0.00469 0.00034 0.00021 0.00019 -0.00022 128 2PX -0.00523 0.00028 0.00017 -0.00013 -0.00113 129 2PY -0.00886 0.00028 -0.00052 0.00023 -0.00053 130 2PZ 0.00887 -0.00064 0.00104 -0.00054 -0.00061 131 3S 0.00201 -0.00003 0.00004 0.00037 -0.00019 132 3PX 0.00045 -0.00008 0.00017 -0.00021 -0.00088 133 3PY -0.00584 0.00023 -0.00054 0.00038 -0.00043 134 3PZ 0.00421 -0.00059 0.00085 -0.00068 -0.00053 135 4XX 0.00027 0.00006 -0.00001 0.00007 0.00002 136 4YY -0.00119 0.00002 -0.00001 0.00001 -0.00003 137 4ZZ -0.00071 -0.00001 0.00000 -0.00008 0.00001 138 4XY 0.00023 -0.00001 0.00003 -0.00002 -0.00002 139 4XZ 0.00038 0.00001 0.00000 -0.00001 0.00003 140 4YZ -0.00034 0.00004 0.00001 0.00000 0.00000 141 19 O 1S -0.00641 0.00006 0.00031 0.00003 0.00009 142 2S 0.01295 -0.00007 -0.00072 -0.00014 -0.00028 143 2PX 0.03114 0.00328 -0.00077 0.00034 -0.00102 144 2PY 0.01288 0.00016 0.00000 -0.00011 -0.00006 145 2PZ 0.04296 0.00251 0.00015 0.00078 -0.00019 146 3S 0.02509 -0.00018 -0.00078 0.00104 -0.00071 147 3PX 0.02364 0.00191 -0.00033 0.00043 -0.00084 148 3PY 0.00743 -0.00012 0.00010 -0.00035 0.00010 149 3PZ 0.03637 0.00158 0.00028 0.00031 -0.00031 150 4XX -0.00159 0.00023 -0.00008 -0.00007 0.00009 151 4YY -0.00051 -0.00007 0.00004 -0.00002 -0.00001 152 4ZZ 0.00014 -0.00017 0.00001 -0.00003 -0.00003 153 4XY -0.00127 -0.00014 0.00002 -0.00001 0.00002 154 4XZ -0.00067 -0.00003 0.00005 -0.00005 0.00005 155 4YZ -0.00120 -0.00017 0.00004 -0.00006 -0.00001 156 20 C 1S 0.00539 -0.00117 0.00008 -0.00041 -0.00011 157 2S -0.00890 0.00203 -0.00132 0.00005 0.00072 158 2PX -0.04566 0.00413 -0.00200 0.00061 0.00214 159 2PY -0.02345 0.00260 -0.00199 0.00069 -0.00057 160 2PZ -0.04283 0.00356 -0.00090 -0.00120 0.00182 161 3S -0.01386 0.00247 -0.00286 0.00019 0.00121 162 3PX -0.03717 0.00353 -0.00204 0.00070 0.00115 163 3PY -0.02218 0.00196 0.00003 -0.00085 0.00008 164 3PZ -0.02311 0.00187 -0.00072 -0.00039 0.00128 165 4XX -0.00391 -0.00016 0.00001 -0.00010 -0.00002 166 4YY 0.00119 -0.00007 0.00015 0.00002 -0.00001 167 4ZZ 0.00186 0.00014 -0.00003 0.00004 -0.00003 168 4XY -0.00098 -0.00005 0.00011 -0.00014 -0.00001 169 4XZ -0.00211 -0.00007 0.00007 -0.00016 0.00011 170 4YZ 0.00021 -0.00008 0.00014 -0.00021 -0.00003 171 21 H 1S 0.00693 0.00073 -0.00119 0.00145 -0.00043 172 2S 0.02356 -0.00068 -0.00045 0.00205 -0.00066 173 22 C 1S -0.00259 0.00024 -0.00007 0.00001 -0.00027 174 2S 0.00498 -0.00030 0.00036 0.00038 0.00025 175 2PX -0.00067 0.00127 -0.00064 0.00194 0.00123 176 2PY 0.01855 -0.00119 0.00103 -0.00083 0.00074 177 2PZ -0.00178 0.00139 -0.00063 0.00185 0.00073 178 3S -0.00038 0.00013 0.00170 0.00004 0.00048 179 3PX 0.00678 0.00034 -0.00053 0.00198 0.00048 180 3PY -0.00140 0.00014 0.00098 -0.00133 0.00017 181 3PZ -0.00697 0.00142 -0.00051 0.00116 0.00049 182 4XX -0.00015 -0.00003 -0.00004 0.00004 -0.00002 183 4YY -0.00009 0.00002 -0.00001 -0.00003 0.00003 184 4ZZ -0.00011 0.00000 0.00001 -0.00004 -0.00007 185 4XY -0.00275 0.00022 -0.00012 0.00002 0.00009 186 4XZ 0.00178 -0.00009 0.00006 -0.00003 0.00008 187 4YZ -0.00259 0.00017 -0.00007 -0.00005 0.00009 188 23 H 1S -0.01045 0.00033 -0.00020 -0.00034 -0.00021 189 2S -0.02163 0.00129 -0.00042 -0.00109 -0.00013 61 62 63 64 65 61 4XZ 0.00090 62 4YZ -0.00012 0.00071 63 6 H 1S 0.00185 -0.00063 0.21689 64 2S 0.00344 -0.00083 0.17480 0.16312 65 7 C 1S -0.00011 -0.00080 -0.00735 -0.00920 2.05093 66 2S 0.00021 0.00154 0.01455 0.01851 -0.05356 67 2PX 0.00108 -0.00075 -0.00327 -0.01493 -0.00216 68 2PY 0.00207 0.00493 0.03619 0.05935 0.00197 69 2PZ -0.00078 0.00059 0.00279 0.01378 0.00106 70 3S 0.00035 0.00156 0.04866 0.05328 -0.18821 71 3PX 0.00028 -0.00036 0.00061 -0.00390 0.00084 72 3PY 0.00257 0.00195 0.03681 0.04916 -0.00045 73 3PZ -0.00025 0.00007 0.00265 0.00732 0.00065 74 4XX 0.00013 -0.00011 -0.00016 0.00001 -0.01716 75 4YY -0.00024 0.00023 -0.00012 0.00025 -0.01550 76 4ZZ -0.00004 -0.00014 -0.00078 -0.00199 -0.01720 77 4XY 0.00006 -0.00017 0.00162 0.00254 0.00095 78 4XZ 0.00006 -0.00001 -0.00031 -0.00110 -0.00087 79 4YZ -0.00007 0.00011 -0.00123 -0.00178 -0.00108 80 8 H 1S -0.00039 -0.00062 -0.00710 -0.01833 -0.05232 81 2S -0.00038 -0.00067 -0.01349 -0.02634 -0.00563 82 9 H 1S 0.00039 -0.00054 -0.00553 -0.01300 -0.05287 83 2S 0.00120 -0.00035 -0.01238 -0.01780 -0.00681 84 10 C 1S 0.00437 -0.00280 0.01192 0.01495 0.01005 85 2S -0.00808 0.00538 -0.02350 -0.02651 -0.01959 86 2PX 0.00314 -0.00632 0.02590 0.05280 0.00333 87 2PY -0.00565 -0.00256 -0.03152 -0.05873 0.06220 88 2PZ -0.00345 0.00441 -0.02255 -0.04427 -0.00196 89 3S -0.01029 0.00641 -0.07034 -0.07135 0.00743 90 3PX 0.00109 -0.00361 0.02243 0.03188 0.00123 91 3PY -0.00312 -0.00078 -0.00898 -0.01737 0.01339 92 3PZ -0.00117 0.00221 -0.01991 -0.02753 -0.00141 93 4XX -0.00024 -0.00007 -0.00107 -0.00228 0.00213 94 4YY 0.00032 0.00012 0.00654 0.00714 -0.00691 95 4ZZ 0.00005 -0.00032 -0.00226 -0.00258 0.00191 96 4XY 0.00001 -0.00019 -0.00353 -0.00143 0.00027 97 4XZ 0.00018 -0.00010 0.00070 0.00284 0.00003 98 4YZ 0.00001 0.00011 0.00328 0.00149 -0.00016 99 11 H 1S -0.00197 -0.00112 -0.01313 -0.00817 0.00750 100 2S 0.00141 -0.00287 -0.01111 -0.00322 0.00827 101 12 H 1S -0.00298 -0.00156 -0.00866 -0.00364 0.00849 102 2S -0.00037 -0.00201 -0.00561 -0.00187 0.01082 103 13 H 1S 0.00007 0.00104 -0.00954 -0.02017 -0.00724 104 2S 0.00003 0.00036 -0.01804 -0.02680 -0.00969 105 14 H 1S -0.00402 0.00406 -0.02322 -0.02780 -0.00076 106 2S -0.00382 0.00629 -0.02695 -0.03281 -0.00031 107 15 C 1S -0.00028 -0.00002 0.00010 0.00086 -0.00054 108 2S 0.00103 0.00011 -0.00067 -0.00313 0.00146 109 2PX 0.00039 0.00014 0.00114 -0.00343 0.00150 110 2PY -0.00031 0.00006 0.00163 -0.00631 -0.00098 111 2PZ -0.00035 -0.00013 0.00106 0.00331 -0.00051 112 3S 0.00132 0.00028 -0.00023 -0.00303 0.00214 113 3PX -0.00112 0.00004 0.00044 -0.00209 -0.00085 114 3PY -0.00033 0.00009 -0.00108 -0.00436 -0.00014 115 3PZ -0.00019 -0.00027 -0.00048 0.00068 -0.00081 116 4XX -0.00008 -0.00004 -0.00008 -0.00033 -0.00030 117 4YY 0.00004 0.00001 0.00007 0.00029 0.00022 118 4ZZ -0.00008 -0.00002 0.00010 0.00030 -0.00011 119 4XY 0.00005 0.00001 0.00008 -0.00018 -0.00013 120 4XZ 0.00002 -0.00003 -0.00028 -0.00021 -0.00006 121 4YZ 0.00017 0.00001 -0.00034 0.00030 -0.00009 122 16 H 1S -0.00018 -0.00016 -0.00109 -0.00100 -0.00114 123 2S -0.00174 -0.00049 -0.00069 -0.00061 -0.00344 124 17 H 1S 0.00001 0.00002 0.00047 0.00155 0.00011 125 2S -0.00094 0.00021 0.00051 0.00166 -0.00052 126 18 O 1S 0.00001 0.00003 0.00034 0.00124 0.00044 127 2S 0.00001 0.00002 -0.00088 -0.00302 -0.00137 128 2PX -0.00181 -0.00051 -0.00065 -0.00816 -0.00296 129 2PY 0.00036 -0.00004 -0.00349 -0.00104 0.00165 130 2PZ -0.00291 -0.00067 0.00569 -0.00003 0.00003 131 3S 0.00034 -0.00034 -0.00296 -0.00582 -0.00054 132 3PX -0.00170 -0.00056 -0.00011 -0.00565 -0.00206 133 3PY 0.00067 -0.00006 -0.00390 -0.00233 0.00172 134 3PZ -0.00291 -0.00055 0.00487 -0.00050 -0.00059 135 4XX 0.00018 0.00003 -0.00010 0.00025 0.00012 136 4YY 0.00004 0.00002 0.00003 -0.00002 -0.00010 137 4ZZ -0.00017 -0.00001 0.00005 -0.00007 -0.00034 138 4XY -0.00010 -0.00002 0.00015 0.00003 -0.00009 139 4XZ 0.00000 0.00000 -0.00001 0.00015 -0.00013 140 4YZ -0.00002 -0.00001 -0.00004 -0.00035 0.00005 141 19 O 1S -0.00002 0.00011 0.00125 -0.00309 0.00015 142 2S 0.00003 -0.00026 -0.00261 0.00678 -0.00020 143 2PX 0.00068 -0.00025 -0.00526 -0.00002 -0.00393 144 2PY -0.00041 -0.00032 -0.00239 0.01304 0.00083 145 2PZ 0.00165 -0.00033 -0.00184 0.00160 -0.00361 146 3S 0.00046 0.00033 -0.00517 0.01142 -0.00063 147 3PX 0.00008 -0.00012 -0.00311 0.00016 -0.00366 148 3PY -0.00087 -0.00035 -0.00103 0.00824 0.00033 149 3PZ 0.00070 -0.00054 0.00062 0.00427 -0.00369 150 4XX 0.00016 0.00002 -0.00048 -0.00078 0.00027 151 4YY 0.00008 -0.00002 0.00063 -0.00041 0.00008 152 4ZZ -0.00015 -0.00008 0.00014 0.00015 -0.00004 153 4XY 0.00003 -0.00001 0.00034 0.00006 0.00015 154 4XZ -0.00011 -0.00001 0.00032 -0.00008 0.00001 155 4YZ -0.00017 0.00001 0.00055 0.00024 0.00000 156 20 C 1S -0.00101 -0.00033 0.00352 0.00299 -0.00111 157 2S 0.00281 0.00076 -0.00613 -0.00426 0.00181 158 2PX 0.00601 0.00200 -0.01583 -0.02177 0.00869 159 2PY 0.00293 -0.00008 -0.01299 -0.01746 0.00054 160 2PZ 0.00182 0.00168 -0.00547 -0.01239 0.00636 161 3S 0.00361 0.00034 -0.02334 -0.02506 0.00590 162 3PX 0.00414 0.00204 -0.01586 -0.01979 0.00658 163 3PY 0.00154 0.00065 0.00394 0.00221 0.00087 164 3PZ 0.00210 0.00043 -0.00445 -0.00895 0.00573 165 4XX -0.00029 0.00009 0.00013 -0.00085 -0.00012 166 4YY 0.00009 0.00000 0.00115 0.00170 0.00005 167 4ZZ -0.00001 -0.00010 -0.00051 -0.00047 -0.00043 168 4XY -0.00024 -0.00002 0.00130 0.00010 -0.00017 169 4XZ -0.00027 0.00001 0.00029 -0.00036 0.00013 170 4YZ -0.00044 -0.00005 0.00132 0.00092 -0.00020 171 21 H 1S 0.00289 -0.00033 -0.00755 -0.00513 -0.00055 172 2S 0.00206 -0.00100 -0.00284 0.00157 -0.00210 173 22 C 1S -0.00049 -0.00025 -0.00158 -0.00290 -0.00252 174 2S 0.00107 0.00040 0.00237 0.00462 0.00480 175 2PX 0.00619 0.00130 -0.00430 0.00196 0.00742 176 2PY -0.00141 0.00016 0.00874 0.01591 -0.00329 177 2PZ 0.00555 0.00105 -0.00434 0.00488 0.00118 178 3S 0.00209 0.00116 0.01883 0.02529 0.00751 179 3PX 0.00506 0.00053 -0.00227 0.00329 0.00620 180 3PY -0.00188 0.00013 0.00882 0.00983 -0.00413 181 3PZ 0.00352 0.00100 -0.00334 0.00171 0.00045 182 4XX 0.00011 0.00003 -0.00027 0.00020 -0.00102 183 4YY 0.00004 0.00003 0.00011 0.00003 0.00005 184 4ZZ -0.00023 -0.00008 -0.00015 -0.00073 -0.00016 185 4XY 0.00026 0.00010 -0.00109 -0.00139 0.00019 186 4XZ -0.00006 -0.00001 0.00042 0.00109 0.00002 187 4YZ 0.00011 0.00008 -0.00054 -0.00106 0.00076 188 23 H 1S -0.00086 -0.00012 -0.00200 -0.00900 0.00421 189 2S -0.00197 -0.00006 -0.00474 -0.01453 0.00015 66 67 68 69 70 66 2S 0.30675 67 2PX 0.00247 0.39946 68 2PY -0.00049 -0.00273 0.38112 69 2PZ -0.00015 0.00826 0.00399 0.40015 70 3S 0.28344 -0.02739 0.00449 0.02951 0.31660 71 3PX 0.00408 0.18488 -0.00135 -0.00023 -0.01343 72 3PY -0.00297 -0.00883 0.17478 0.00087 0.00454 73 3PZ -0.00479 -0.00273 0.00166 0.17903 0.01441 74 4XX -0.00165 0.01424 -0.00838 0.01103 0.00061 75 4YY -0.00526 -0.00118 0.01525 0.00027 -0.00513 76 4ZZ -0.00155 -0.00941 -0.01006 -0.01440 -0.00144 77 4XY -0.00184 -0.01373 0.00047 -0.00100 -0.00145 78 4XZ 0.00221 0.01148 -0.00052 -0.00893 0.00055 79 4YZ 0.00202 -0.00121 -0.00054 -0.01458 0.00172 80 8 H 1S 0.10153 -0.05696 -0.09050 -0.24608 0.07881 81 2S 0.02059 -0.05725 -0.07751 -0.22659 -0.00345 82 9 H 1S 0.10266 0.24468 -0.08046 0.06957 0.08698 83 2S 0.02188 0.21796 -0.06585 0.06415 0.00977 84 10 C 1S -0.01959 0.00333 -0.06220 -0.00193 0.00743 85 2S 0.03093 -0.00748 0.12851 0.00414 0.01043 86 2PX -0.00747 0.00232 -0.00259 -0.00518 -0.00699 87 2PY -0.12851 0.00261 -0.31517 0.00041 -0.12405 88 2PZ 0.00420 -0.00518 -0.00028 0.00448 0.00174 89 3S 0.01043 -0.00699 0.12405 0.00170 -0.02347 90 3PX -0.00546 -0.00955 0.00030 0.00000 -0.00318 91 3PY -0.04076 -0.01498 -0.14739 0.00996 -0.02728 92 3PZ 0.00470 0.00257 -0.00424 -0.00656 0.00286 93 4XX -0.00499 -0.00014 -0.00739 -0.00084 -0.00733 94 4YY 0.01194 0.00050 0.00832 -0.00006 0.01334 95 4ZZ -0.00471 0.00084 -0.00779 -0.00005 -0.00345 96 4XY -0.00034 -0.01106 -0.00012 -0.00061 -0.00013 97 4XZ -0.00021 -0.00040 0.00087 0.00033 0.00019 98 4YZ 0.00014 -0.00058 -0.00014 -0.01102 0.00029 99 11 H 1S -0.01927 0.00769 -0.02962 0.02139 -0.02028 100 2S -0.01896 0.02008 -0.05419 0.03579 -0.01039 101 12 H 1S -0.02092 -0.02233 -0.02680 -0.00812 -0.03330 102 2S -0.02313 -0.03249 -0.05106 -0.01877 -0.03855 103 13 H 1S 0.01592 -0.02367 -0.01141 0.02600 0.04112 104 2S 0.02215 -0.04597 -0.01667 0.05317 0.05160 105 14 H 1S 0.00122 -0.00236 0.00106 0.00145 0.00394 106 2S 0.00002 0.00181 0.00123 -0.00429 0.00087 107 15 C 1S 0.00085 -0.00145 -0.00079 0.00008 0.00408 108 2S -0.00316 0.00494 0.00162 -0.00043 -0.01164 109 2PX -0.00258 0.00379 0.00213 0.00052 -0.01697 110 2PY 0.00131 -0.00601 -0.00249 -0.00263 0.00749 111 2PZ 0.00143 -0.00241 -0.00040 -0.00197 0.00015 112 3S -0.00368 0.00726 0.00446 -0.00090 -0.01288 113 3PX 0.00243 -0.00254 0.00088 0.00502 0.00460 114 3PY 0.00061 -0.00593 -0.00186 -0.00317 -0.00563 115 3PZ 0.00134 -0.00148 -0.00003 0.00105 0.00581 116 4XX 0.00069 -0.00092 0.00011 0.00026 0.00219 117 4YY -0.00059 0.00083 -0.00006 -0.00003 -0.00108 118 4ZZ 0.00020 -0.00015 -0.00007 -0.00029 -0.00025 119 4XY -0.00007 0.00021 0.00007 0.00022 0.00194 120 4XZ 0.00001 -0.00004 -0.00004 0.00048 0.00198 121 4YZ 0.00026 0.00002 0.00008 -0.00009 -0.00025 122 16 H 1S 0.00218 -0.00313 0.00017 0.00208 0.01395 123 2S 0.00716 -0.01062 -0.00033 0.00672 0.03205 124 17 H 1S 0.00011 0.00003 -0.00019 -0.00255 -0.00593 125 2S 0.00168 -0.00245 -0.00261 -0.00161 -0.00470 126 18 O 1S -0.00157 0.00371 0.00109 0.00111 -0.00155 127 2S 0.00300 -0.00679 -0.00234 -0.00124 -0.00300 128 2PX 0.01007 -0.01532 -0.00093 -0.00048 0.01343 129 2PY 0.00188 0.00018 0.00206 -0.00205 -0.03549 130 2PZ -0.00152 -0.00341 0.00211 0.00841 0.03276 131 3S 0.01055 -0.02854 -0.00687 -0.01185 0.01107 132 3PX 0.00958 -0.01531 0.00032 -0.00167 0.01575 133 3PY 0.00105 -0.00127 0.00053 -0.00237 -0.02545 134 3PZ -0.00081 -0.00060 0.00217 0.00828 0.02361 135 4XX -0.00090 0.00191 0.00015 0.00081 -0.00072 136 4YY -0.00042 0.00058 0.00020 0.00036 -0.00274 137 4ZZ -0.00011 0.00008 -0.00015 0.00070 -0.00033 138 4XY 0.00065 -0.00087 -0.00031 -0.00007 0.00088 139 4XZ -0.00010 0.00037 0.00003 0.00006 0.00093 140 4YZ -0.00045 0.00045 0.00006 0.00042 0.00078 141 19 O 1S 0.00042 -0.00037 -0.00041 -0.00059 -0.00489 142 2S -0.00070 0.00066 0.00025 0.00108 0.01225 143 2PX 0.00729 -0.00858 0.00459 0.00520 0.03590 144 2PY 0.00074 0.00008 -0.00243 -0.00214 -0.01186 145 2PZ 0.00759 -0.00808 0.00167 0.00525 0.03073 146 3S -0.00499 0.00697 0.00506 0.00339 0.01359 147 3PX 0.00588 -0.00780 0.00547 0.00518 0.02873 148 3PY 0.00159 -0.00074 -0.00192 -0.00125 -0.00690 149 3PZ 0.00831 -0.00906 0.00125 0.00447 0.03047 150 4XX -0.00037 0.00026 -0.00051 -0.00048 -0.00159 151 4YY 0.00010 -0.00004 -0.00005 -0.00014 0.00021 152 4ZZ 0.00041 -0.00041 -0.00037 0.00005 0.00074 153 4XY -0.00024 0.00029 -0.00001 -0.00011 -0.00152 154 4XZ 0.00003 0.00002 -0.00013 0.00009 -0.00053 155 4YZ -0.00006 -0.00011 0.00004 -0.00009 -0.00006 156 20 C 1S 0.00217 -0.00249 0.00146 0.00247 0.00506 157 2S -0.00414 0.00431 -0.00201 -0.00326 -0.00646 158 2PX -0.01776 0.02088 -0.00592 -0.01050 -0.06640 159 2PY -0.00136 -0.00079 0.00078 0.00034 -0.01066 160 2PZ -0.01399 0.01474 -0.00442 -0.01052 -0.04806 161 3S -0.00783 0.01472 -0.00701 -0.01729 -0.02351 162 3PX -0.01730 0.01932 -0.00217 -0.01182 -0.04974 163 3PY -0.00302 -0.00355 0.00163 -0.00358 -0.01821 164 3PZ -0.00704 0.00955 -0.00872 -0.00538 -0.03324 165 4XX 0.00019 -0.00068 0.00028 -0.00014 -0.00132 166 4YY 0.00008 0.00046 0.00026 0.00027 -0.00051 167 4ZZ 0.00076 -0.00081 0.00015 0.00080 0.00260 168 4XY 0.00072 -0.00117 -0.00033 -0.00008 0.00093 169 4XZ -0.00013 -0.00001 -0.00030 0.00001 -0.00190 170 4YZ 0.00039 -0.00086 0.00029 0.00017 0.00113 171 21 H 1S 0.00176 -0.00018 -0.00124 0.00333 0.00836 172 2S 0.00548 -0.00031 -0.00297 0.01127 0.02174 173 22 C 1S 0.00388 -0.00833 -0.00134 -0.00374 0.01271 174 2S -0.00790 0.01838 0.00288 0.00642 -0.02730 175 2PX -0.02077 0.02874 0.00193 0.00451 -0.02701 176 2PY 0.00691 -0.01257 -0.00484 -0.00858 0.02355 177 2PZ -0.00214 0.00753 -0.00437 -0.00896 -0.01480 178 3S -0.01862 0.03650 0.00837 0.02678 -0.03284 179 3PX -0.00786 0.01115 -0.00189 0.00121 -0.01695 180 3PY 0.00703 -0.02234 -0.00381 -0.01032 0.01115 181 3PZ -0.00999 0.01892 -0.00287 -0.00721 -0.01681 182 4XX 0.00157 -0.00369 -0.00007 -0.00053 0.00053 183 4YY -0.00062 0.00094 0.00025 -0.00026 0.00010 184 4ZZ -0.00009 0.00063 0.00044 0.00031 0.00097 185 4XY -0.00037 0.00065 -0.00021 -0.00053 -0.00252 186 4XZ -0.00007 -0.00012 0.00013 0.00085 0.00241 187 4YZ -0.00131 0.00182 -0.00009 0.00048 -0.00406 188 23 H 1S -0.00921 0.01301 0.00258 0.00493 -0.02191 189 2S -0.00447 -0.00105 -0.00321 -0.01333 -0.01600 71 72 73 74 75 71 3PX 0.08895 72 3PY -0.00399 0.08740 73 3PZ -0.00470 0.00054 0.08364 74 4XX 0.00655 -0.00339 0.00441 0.00161 75 4YY -0.00060 0.00599 0.00025 -0.00038 0.00123 76 4ZZ -0.00411 -0.00421 -0.00603 -0.00066 -0.00029 77 4XY -0.00647 0.00089 -0.00022 -0.00053 0.00020 78 4XZ 0.00513 -0.00077 -0.00403 0.00012 -0.00003 79 4YZ -0.00046 -0.00034 -0.00672 -0.00036 -0.00016 80 8 H 1S -0.02309 -0.04114 -0.11025 -0.00783 -0.00511 81 2S -0.02448 -0.03437 -0.09887 -0.00873 -0.00337 82 9 H 1S 0.11388 -0.04154 0.02496 0.01312 -0.00578 83 2S 0.09997 -0.03169 0.02284 0.01314 -0.00444 84 10 C 1S 0.00123 -0.01339 -0.00140 0.00213 -0.00691 85 2S -0.00547 0.04076 0.00468 -0.00499 0.01194 86 2PX -0.00955 0.01499 0.00255 -0.00014 0.00050 87 2PY -0.00029 -0.14739 0.00430 0.00739 -0.00832 88 2PZ 0.00001 -0.00990 -0.00656 -0.00084 -0.00005 89 3S -0.00318 0.02728 0.00285 -0.00733 0.01334 90 3PX -0.00936 0.00758 0.00269 -0.00053 0.00060 91 3PY -0.00757 -0.06679 0.00692 0.00364 -0.00464 92 3PZ 0.00270 -0.00690 -0.00628 -0.00072 -0.00028 93 4XX -0.00053 -0.00364 -0.00072 0.00003 -0.00009 94 4YY 0.00060 0.00464 -0.00028 -0.00009 -0.00007 95 4ZZ 0.00042 -0.00364 0.00062 0.00031 -0.00023 96 4XY -0.00558 0.00026 0.00008 -0.00041 0.00008 97 4XZ -0.00054 0.00122 0.00054 0.00002 0.00008 98 4YZ -0.00002 0.00018 -0.00516 -0.00030 -0.00007 99 11 H 1S 0.00205 -0.01690 0.01670 0.00168 0.00190 100 2S 0.00787 -0.02234 0.02287 0.00396 -0.00145 101 12 H 1S -0.01771 -0.01206 -0.00087 -0.00159 0.00270 102 2S -0.02211 -0.01847 -0.00801 -0.00110 -0.00043 103 13 H 1S -0.02444 -0.01410 0.01728 0.00073 0.00006 104 2S -0.03546 -0.01672 0.03123 0.00122 -0.00009 105 14 H 1S -0.00100 0.00013 -0.00072 -0.00012 -0.00007 106 2S 0.00221 -0.00083 -0.00433 -0.00076 -0.00031 107 15 C 1S -0.00122 -0.00091 0.00032 -0.00031 0.00000 108 2S 0.00217 0.00357 -0.00058 0.00073 -0.00023 109 2PX 0.00153 0.00551 -0.00192 0.00097 -0.00021 110 2PY -0.00584 -0.00294 -0.00001 -0.00138 0.00013 111 2PZ -0.00060 -0.00067 -0.00483 -0.00043 0.00010 112 3S 0.00265 0.00542 -0.00071 0.00106 -0.00024 113 3PX -0.00042 -0.00044 0.00325 0.00011 0.00020 114 3PY -0.00172 -0.00378 -0.00148 -0.00128 0.00032 115 3PZ 0.00013 -0.00114 0.00192 -0.00064 0.00019 116 4XX 0.00008 -0.00031 0.00111 -0.00020 0.00009 117 4YY -0.00010 0.00016 -0.00035 0.00015 -0.00006 118 4ZZ 0.00010 -0.00011 -0.00077 -0.00003 0.00001 119 4XY -0.00061 0.00048 -0.00010 0.00004 -0.00004 120 4XZ -0.00010 -0.00035 0.00125 -0.00006 0.00001 121 4YZ 0.00042 0.00011 -0.00107 0.00010 -0.00003 122 16 H 1S -0.00034 -0.00267 0.00684 -0.00083 0.00030 123 2S -0.00214 -0.00669 0.01308 -0.00196 0.00080 124 17 H 1S 0.00051 0.00053 -0.00587 0.00010 -0.00005 125 2S -0.00073 -0.00162 -0.00808 0.00038 -0.00008 126 18 O 1S 0.00042 0.00367 -0.00071 0.00051 -0.00008 127 2S 0.00192 -0.00816 0.00098 -0.00101 0.00029 128 2PX 0.00446 -0.01165 0.01572 -0.00386 0.00161 129 2PY 0.01304 0.00112 -0.00289 0.00036 0.00047 130 2PZ -0.00616 -0.00409 0.03341 -0.00241 0.00108 131 3S -0.01173 -0.01352 -0.00007 -0.00312 0.00022 132 3PX -0.00004 -0.00814 0.01213 -0.00320 0.00123 133 3PY 0.00761 0.00040 -0.00169 0.00004 0.00027 134 3PZ -0.00191 -0.00476 0.02472 -0.00227 0.00116 135 4XX 0.00083 0.00053 0.00058 0.00032 -0.00008 136 4YY 0.00091 0.00032 -0.00001 0.00003 0.00004 137 4ZZ 0.00005 -0.00009 -0.00031 -0.00004 0.00002 138 4XY 0.00015 -0.00069 0.00047 -0.00017 0.00006 139 4XZ -0.00011 0.00013 -0.00010 0.00010 -0.00002 140 4YZ -0.00027 0.00010 0.00133 0.00000 -0.00001 141 19 O 1S 0.00124 -0.00170 -0.00039 -0.00013 0.00003 142 2S -0.00373 0.00436 0.00091 0.00034 -0.00012 143 2PX -0.00295 0.00522 0.00687 -0.00105 0.00047 144 2PY 0.00708 -0.00815 -0.00425 -0.00003 0.00019 145 2PZ 0.00084 -0.00401 0.00183 -0.00118 0.00025 146 3S -0.00142 0.00753 0.00147 0.00070 -0.00016 147 3PX -0.00212 0.00357 0.00617 -0.00108 0.00051 148 3PY 0.00480 -0.00664 -0.00280 -0.00013 0.00027 149 3PZ -0.00031 -0.00307 0.00229 -0.00099 0.00025 150 4XX -0.00004 -0.00025 -0.00035 0.00000 -0.00003 151 4YY -0.00025 0.00046 0.00005 0.00003 -0.00003 152 4ZZ 0.00005 -0.00043 0.00006 0.00003 0.00000 153 4XY 0.00010 -0.00002 -0.00013 0.00007 -0.00004 154 4XZ 0.00008 -0.00030 0.00008 -0.00001 0.00001 155 4YZ -0.00024 0.00008 0.00010 -0.00005 0.00003 156 20 C 1S -0.00016 0.00059 0.00228 -0.00015 0.00001 157 2S -0.00019 0.00054 -0.00321 0.00025 -0.00008 158 2PX 0.00533 0.00025 -0.01257 0.00239 -0.00133 159 2PY -0.00063 0.00522 0.00323 0.00105 -0.00075 160 2PZ -0.00111 0.00526 -0.01129 0.00074 -0.00048 161 3S 0.00234 -0.00615 -0.01200 0.00063 -0.00002 162 3PX 0.00345 0.00336 -0.01094 0.00100 -0.00067 163 3PY -0.00167 0.00513 -0.00281 -0.00021 -0.00047 164 3PZ 0.00066 -0.00081 -0.00581 0.00097 -0.00066 165 4XX -0.00064 0.00024 -0.00021 -0.00006 0.00003 166 4YY 0.00060 0.00012 -0.00002 0.00007 -0.00001 167 4ZZ -0.00021 -0.00006 0.00076 -0.00007 0.00001 168 4XY -0.00002 -0.00104 -0.00008 -0.00035 0.00013 169 4XZ 0.00029 -0.00101 -0.00045 -0.00009 0.00005 170 4YZ -0.00053 -0.00020 0.00033 -0.00034 0.00013 171 21 H 1S 0.00247 -0.00016 0.00378 0.00117 -0.00054 172 2S 0.00375 -0.00075 0.00922 0.00199 -0.00065 173 22 C 1S -0.00698 -0.00303 -0.00322 -0.00136 0.00003 174 2S 0.01247 0.00508 0.00394 0.00219 -0.00022 175 2PX 0.00066 0.01965 0.00521 0.00744 -0.00284 176 2PY -0.00632 -0.00941 -0.00968 -0.00215 0.00071 177 2PZ 0.00749 0.00327 -0.01191 0.00482 -0.00169 178 3S 0.01724 0.01615 0.01052 0.00463 -0.00125 179 3PX -0.00040 0.01069 0.00266 0.00474 -0.00209 180 3PY -0.00820 -0.00503 -0.00539 -0.00286 0.00033 181 3PZ 0.00773 0.00600 -0.00719 0.00364 -0.00131 182 4XX -0.00120 0.00009 -0.00164 0.00008 -0.00006 183 4YY -0.00021 0.00016 -0.00010 -0.00005 0.00005 184 4ZZ 0.00054 -0.00021 0.00151 -0.00012 0.00008 185 4XY 0.00016 -0.00030 -0.00096 -0.00002 -0.00005 186 4XZ -0.00067 0.00049 -0.00008 0.00026 -0.00009 187 4YZ 0.00018 0.00080 0.00020 0.00012 -0.00007 188 23 H 1S 0.00374 0.00556 0.01038 -0.00003 0.00008 189 2S -0.00226 -0.00098 0.00217 -0.00259 0.00051 76 77 78 79 80 76 4ZZ 0.00156 77 4XY 0.00031 0.00089 78 4XZ -0.00001 -0.00040 0.00065 79 4YZ 0.00052 -0.00001 0.00032 0.00095 80 8 H 1S 0.01314 0.00170 0.00470 0.01047 0.21677 81 2S 0.01364 0.00232 0.00364 0.00946 0.17930 82 9 H 1S -0.00705 -0.00990 0.00626 -0.00220 -0.02461 83 2S -0.00741 -0.00888 0.00503 -0.00252 -0.05110 84 10 C 1S 0.00191 -0.00027 0.00003 0.00016 0.00750 85 2S -0.00471 0.00034 -0.00021 -0.00015 -0.01927 86 2PX 0.00083 0.01106 -0.00041 0.00058 0.00768 87 2PY 0.00779 -0.00012 -0.00087 -0.00013 0.02963 88 2PZ -0.00006 0.00061 0.00033 0.01102 0.02137 89 3S -0.00345 0.00013 0.00019 -0.00030 -0.02029 90 3PX 0.00042 0.00558 -0.00055 0.00002 0.00205 91 3PY 0.00364 0.00026 -0.00122 0.00019 0.01691 92 3PZ 0.00061 -0.00008 0.00054 0.00516 0.01669 93 4XX 0.00031 0.00041 0.00002 0.00030 0.00167 94 4YY -0.00023 -0.00008 0.00008 0.00007 0.00191 95 4ZZ 0.00014 -0.00029 -0.00004 -0.00041 -0.00098 96 4XY 0.00029 0.00073 -0.00033 0.00011 0.00207 97 4XZ -0.00004 0.00033 -0.00005 -0.00025 -0.00076 98 4YZ 0.00041 0.00011 0.00025 0.00079 0.00760 99 11 H 1S -0.00097 -0.00208 -0.00076 -0.00760 -0.02802 100 2S -0.00102 -0.00260 -0.00070 -0.00746 -0.03301 101 12 H 1S 0.00160 0.00756 -0.00078 0.00233 0.01641 102 2S 0.00324 0.00705 -0.00067 0.00265 0.02853 103 13 H 1S -0.00217 0.00056 0.00043 -0.00069 -0.00920 104 2S -0.00316 0.00134 -0.00063 -0.00166 -0.02129 105 14 H 1S 0.00081 -0.00086 -0.00019 0.00072 0.00337 106 2S 0.00187 -0.00188 -0.00024 0.00174 0.00973 107 15 C 1S 0.00011 -0.00001 -0.00012 0.00000 0.00065 108 2S -0.00036 0.00000 0.00023 0.00009 -0.00191 109 2PX -0.00065 0.00000 0.00023 0.00020 -0.00270 110 2PY 0.00087 0.00032 -0.00014 0.00001 0.00507 111 2PZ 0.00016 0.00004 -0.00011 0.00009 0.00138 112 3S -0.00076 0.00002 0.00033 0.00014 -0.00317 113 3PX -0.00032 0.00003 -0.00014 0.00003 -0.00186 114 3PY 0.00110 0.00037 -0.00001 0.00000 0.00537 115 3PZ 0.00051 -0.00001 -0.00010 -0.00010 0.00103 116 4XX 0.00017 0.00000 -0.00003 -0.00004 0.00052 117 4YY -0.00011 -0.00001 0.00003 0.00001 -0.00043 118 4ZZ -0.00001 0.00001 -0.00002 0.00002 0.00012 119 4XY -0.00009 -0.00002 -0.00003 0.00001 -0.00038 120 4XZ 0.00008 -0.00001 -0.00001 -0.00004 0.00003 121 4YZ -0.00009 0.00000 -0.00001 0.00003 -0.00021 122 16 H 1S 0.00070 0.00000 -0.00015 -0.00026 0.00165 123 2S 0.00139 0.00004 -0.00051 -0.00047 0.00327 124 17 H 1S -0.00019 0.00003 0.00000 0.00018 0.00038 125 2S -0.00058 0.00004 -0.00012 0.00031 0.00003 126 18 O 1S -0.00048 -0.00014 0.00004 0.00009 -0.00258 127 2S 0.00113 0.00024 0.00001 -0.00023 0.00478 128 2PX 0.00363 0.00018 -0.00019 -0.00050 0.01275 129 2PY 0.00057 0.00002 0.00045 0.00027 0.00189 130 2PZ 0.00235 -0.00008 -0.00013 -0.00117 0.00315 131 3S 0.00269 0.00112 -0.00009 -0.00005 0.01924 132 3PX 0.00273 0.00027 -0.00016 -0.00031 0.01150 133 3PY 0.00060 0.00008 0.00037 0.00016 0.00251 134 3PZ 0.00196 -0.00018 -0.00011 -0.00101 0.00139 135 4XX -0.00019 -0.00006 0.00002 -0.00002 -0.00134 136 4YY 0.00003 -0.00001 0.00002 -0.00002 -0.00040 137 4ZZ -0.00001 -0.00001 -0.00003 -0.00001 -0.00038 138 4XY 0.00016 0.00001 -0.00001 -0.00002 0.00065 139 4XZ -0.00010 -0.00001 -0.00002 0.00002 -0.00033 140 4YZ 0.00003 -0.00002 0.00000 -0.00003 -0.00017 141 19 O 1S 0.00011 0.00017 0.00006 0.00003 0.00093 142 2S -0.00034 -0.00034 -0.00013 0.00002 -0.00183 143 2PX 0.00047 -0.00025 -0.00064 -0.00013 0.00017 144 2PY 0.00049 0.00005 0.00020 -0.00009 0.00170 145 2PZ 0.00073 0.00016 -0.00038 -0.00034 0.00091 146 3S -0.00058 -0.00126 -0.00016 -0.00041 -0.00731 147 3PX 0.00048 -0.00023 -0.00058 -0.00025 -0.00047 148 3PY 0.00030 0.00013 0.00013 -0.00005 0.00153 149 3PZ 0.00052 0.00030 -0.00046 -0.00017 0.00141 150 4XX 0.00005 0.00004 0.00004 0.00003 0.00042 151 4YY -0.00003 0.00002 0.00001 0.00003 0.00010 152 4ZZ -0.00004 0.00003 -0.00002 0.00004 0.00013 153 4XY -0.00004 0.00002 0.00002 0.00001 -0.00007 154 4XZ 0.00001 0.00001 0.00001 -0.00001 0.00006 155 4YZ 0.00001 -0.00001 -0.00001 -0.00001 0.00006 156 20 C 1S -0.00016 0.00002 -0.00023 -0.00005 -0.00089 157 2S 0.00035 0.00012 0.00039 0.00010 0.00093 158 2PX -0.00044 -0.00015 0.00156 0.00041 -0.00030 159 2PY -0.00031 0.00039 -0.00014 0.00071 0.00055 160 2PZ -0.00004 -0.00053 0.00103 0.00021 0.00171 161 3S -0.00020 0.00068 0.00133 0.00091 0.00695 162 3PX 0.00017 -0.00054 0.00122 0.00033 0.00101 163 3PY 0.00081 0.00060 0.00003 0.00057 0.00437 164 3PZ -0.00019 0.00011 0.00086 0.00004 0.00150 165 4XX -0.00002 -0.00007 -0.00001 0.00002 0.00022 166 4YY -0.00003 0.00001 0.00003 -0.00003 -0.00037 167 4ZZ 0.00003 0.00004 -0.00007 -0.00001 -0.00001 168 4XY 0.00023 0.00004 -0.00002 -0.00005 0.00092 169 4XZ 0.00006 0.00000 0.00002 0.00000 0.00021 170 4YZ 0.00018 -0.00001 -0.00002 -0.00007 0.00054 171 21 H 1S -0.00040 0.00033 -0.00018 0.00017 -0.00222 172 2S -0.00129 -0.00003 -0.00048 -0.00043 -0.00825 173 22 C 1S 0.00050 0.00038 -0.00042 0.00008 0.00527 174 2S -0.00107 -0.00071 0.00107 -0.00035 -0.00988 175 2PX -0.00457 -0.00066 0.00081 0.00036 -0.02033 176 2PY 0.00135 0.00040 -0.00036 -0.00022 0.00879 177 2PZ -0.00251 -0.00003 -0.00008 0.00084 -0.00529 178 3S -0.00270 -0.00136 0.00062 -0.00098 -0.03048 179 3PX -0.00276 -0.00007 0.00061 0.00028 -0.00988 180 3PY 0.00257 0.00068 -0.00055 0.00030 0.01592 181 3PZ -0.00178 -0.00051 0.00031 0.00062 -0.00562 182 4XX -0.00011 0.00012 -0.00013 0.00010 0.00064 183 4YY 0.00000 -0.00001 0.00004 -0.00003 -0.00016 184 4ZZ 0.00012 -0.00004 0.00001 -0.00002 0.00013 185 4XY 0.00006 -0.00003 0.00005 0.00003 0.00028 186 4XZ -0.00026 0.00001 -0.00010 0.00002 -0.00112 187 4YZ -0.00005 -0.00007 0.00011 -0.00001 -0.00061 188 23 H 1S 0.00030 -0.00049 0.00093 -0.00025 -0.00266 189 2S 0.00254 0.00004 0.00077 0.00041 0.01601 81 82 83 84 85 81 2S 0.17240 82 9 H 1S -0.05553 0.21519 83 2S -0.06291 0.17214 0.15964 84 10 C 1S 0.00828 0.00849 0.01082 2.05093 85 2S -0.01896 -0.02092 -0.02314 -0.05356 0.30675 86 2PX 0.02006 -0.02233 -0.03250 -0.00216 0.00247 87 2PY 0.05421 0.02680 0.05105 -0.00197 0.00049 88 2PZ 0.03576 -0.00814 -0.01880 0.00106 -0.00015 89 3S -0.01040 -0.03329 -0.03855 -0.18822 0.28344 90 3PX 0.00787 -0.01772 -0.02212 0.00084 0.00408 91 3PY 0.02235 0.01206 0.01847 0.00045 0.00297 92 3PZ 0.02285 -0.00087 -0.00802 0.00065 -0.00480 93 4XX 0.00396 -0.00159 -0.00111 -0.01716 -0.00165 94 4YY -0.00144 0.00270 -0.00044 -0.01550 -0.00526 95 4ZZ -0.00103 0.00161 0.00325 -0.01720 -0.00155 96 4XY 0.00259 -0.00756 -0.00705 -0.00095 0.00184 97 4XZ -0.00071 -0.00077 -0.00066 -0.00087 0.00221 98 4YZ 0.00746 -0.00233 -0.00265 0.00108 -0.00202 99 11 H 1S -0.03300 0.01642 0.02855 -0.05232 0.10153 100 2S -0.03951 0.03289 0.04385 -0.00563 0.02059 101 12 H 1S 0.03287 -0.03097 -0.03287 -0.05287 0.10266 102 2S 0.04382 -0.03287 -0.03048 -0.00681 0.02188 103 13 H 1S -0.02202 0.00019 0.00013 -0.00076 0.00121 104 2S -0.03594 -0.00468 -0.00455 -0.00031 0.00002 105 14 H 1S 0.00687 -0.00040 0.00028 -0.00724 0.01592 106 2S 0.01665 0.00018 -0.00060 -0.00969 0.02215 107 15 C 1S 0.00001 -0.00085 -0.00217 -0.00054 0.00085 108 2S 0.00066 0.00272 0.00712 0.00146 -0.00316 109 2PX -0.00041 0.00322 0.00980 0.00150 -0.00258 110 2PY 0.00585 -0.00622 -0.00907 0.00098 -0.00132 111 2PZ -0.00251 -0.00156 -0.00119 -0.00051 0.00143 112 3S -0.00050 0.00386 0.00946 0.00214 -0.00368 113 3PX -0.00212 -0.00003 -0.00267 -0.00085 0.00244 114 3PY 0.00796 -0.00695 -0.01008 0.00014 -0.00061 115 3PZ 0.00150 -0.00187 -0.00586 -0.00081 0.00134 116 4XX 0.00096 -0.00081 -0.00244 -0.00030 0.00069 117 4YY -0.00048 0.00063 0.00159 0.00022 -0.00059 118 4ZZ -0.00048 -0.00004 0.00007 -0.00011 0.00020 119 4XY -0.00090 0.00036 0.00069 0.00013 0.00007 120 4XZ 0.00060 -0.00022 -0.00119 -0.00006 0.00001 121 4YZ -0.00118 0.00038 0.00057 0.00009 -0.00026 122 16 H 1S 0.00413 -0.00321 -0.01108 -0.00114 0.00218 123 2S 0.00566 -0.00781 -0.02543 -0.00344 0.00717 124 17 H 1S -0.00304 0.00041 0.00365 0.00011 0.00011 125 2S -0.00685 0.00112 0.00548 -0.00052 0.00168 126 18 O 1S -0.00236 0.00282 0.00487 0.00015 0.00042 127 2S 0.00442 -0.00546 -0.01002 -0.00021 -0.00070 128 2PX 0.02354 -0.01672 -0.04161 -0.00393 0.00729 129 2PY 0.00792 -0.00082 -0.00279 -0.00083 -0.00074 130 2PZ 0.02458 -0.00972 -0.02837 -0.00361 0.00760 131 3S 0.01852 -0.02004 -0.02790 -0.00062 -0.00499 132 3PX 0.01922 -0.01460 -0.03392 -0.00366 0.00589 133 3PY 0.00760 -0.00185 -0.00265 -0.00033 -0.00159 134 3PZ 0.01706 -0.00719 -0.02417 -0.00369 0.00831 135 4XX -0.00120 0.00151 0.00237 0.00027 -0.00037 136 4YY 0.00027 0.00015 0.00023 0.00008 0.00010 137 4ZZ -0.00064 0.00007 -0.00001 -0.00004 0.00041 138 4XY 0.00086 -0.00072 -0.00189 -0.00015 0.00024 139 4XZ -0.00069 0.00045 0.00068 0.00001 0.00003 140 4YZ 0.00077 0.00006 -0.00009 0.00000 0.00006 141 19 O 1S 0.00141 -0.00084 -0.00168 0.00044 -0.00157 142 2S -0.00309 0.00221 0.00459 -0.00137 0.00300 143 2PX -0.00321 -0.00346 -0.01450 -0.00296 0.01008 144 2PY 0.00049 -0.00090 -0.00448 -0.00165 -0.00188 145 2PZ -0.00475 -0.00468 -0.02097 0.00004 -0.00152 146 3S -0.00846 0.00626 0.01140 -0.00055 0.01055 147 3PX -0.00270 -0.00397 -0.01388 -0.00206 0.00959 148 3PY 0.00017 -0.00110 -0.00491 -0.00172 -0.00105 149 3PZ -0.00446 -0.00449 -0.01876 -0.00059 -0.00081 150 4XX 0.00082 -0.00013 0.00012 0.00012 -0.00090 151 4YY 0.00013 0.00009 0.00034 -0.00010 -0.00042 152 4ZZ -0.00029 0.00004 -0.00022 -0.00034 -0.00011 153 4XY 0.00013 0.00016 0.00071 0.00009 -0.00065 154 4XZ 0.00020 -0.00004 -0.00016 -0.00013 -0.00010 155 4YZ 0.00020 -0.00015 0.00001 -0.00005 0.00045 156 20 C 1S -0.00225 -0.00017 -0.00101 -0.00252 0.00388 157 2S 0.00354 -0.00011 0.00165 0.00480 -0.00791 158 2PX 0.01051 0.00824 0.02949 0.00742 -0.02077 159 2PY 0.00519 0.00090 0.00628 0.00329 -0.00691 160 2PZ 0.00986 0.00462 0.02401 0.00118 -0.00214 161 3S 0.00816 0.00309 0.00910 0.00752 -0.01862 162 3PX 0.01119 0.00533 0.02228 0.00620 -0.00786 163 3PY 0.01101 -0.00560 -0.00153 0.00413 -0.00703 164 3PZ 0.00609 0.00481 0.01616 0.00045 -0.00999 165 4XX 0.00037 -0.00021 0.00068 -0.00102 0.00157 166 4YY -0.00044 0.00033 0.00028 0.00005 -0.00062 167 4ZZ -0.00021 -0.00032 -0.00144 -0.00016 -0.00010 168 4XY 0.00096 -0.00129 -0.00305 -0.00019 0.00037 169 4XZ 0.00034 -0.00034 -0.00062 0.00002 -0.00007 170 4YZ 0.00087 -0.00108 -0.00220 -0.00076 0.00131 171 21 H 1S -0.00346 0.00274 0.00043 0.00421 -0.00921 172 2S -0.01426 0.00831 0.00475 0.00015 -0.00447 173 22 C 1S 0.00153 -0.00569 -0.00774 -0.00111 0.00217 174 2S -0.00350 0.01142 0.01691 0.00181 -0.00414 175 2PX -0.01467 0.02669 0.06151 0.00869 -0.01777 176 2PY 0.00001 -0.00982 -0.01884 -0.00054 0.00136 177 2PZ -0.01674 0.01420 0.03321 0.00636 -0.01399 178 3S -0.02129 0.02482 0.03964 0.00591 -0.00784 179 3PX -0.00873 0.01504 0.03713 0.00659 -0.01730 180 3PY 0.01604 -0.01742 -0.02693 -0.00087 0.00302 181 3PZ -0.00795 0.01523 0.03099 0.00574 -0.00704 182 4XX -0.00125 -0.00108 -0.00019 -0.00012 0.00019 183 4YY 0.00008 0.00009 0.00024 0.00005 0.00008 184 4ZZ 0.00120 -0.00012 -0.00138 -0.00043 0.00076 185 4XY 0.00041 0.00011 0.00081 0.00017 -0.00072 186 4XZ -0.00224 0.00077 0.00156 0.00013 -0.00013 187 4YZ 0.00075 0.00087 0.00221 0.00020 -0.00039 188 23 H 1S 0.01259 0.00330 0.00436 -0.00055 0.00176 189 2S 0.03127 -0.00996 -0.01571 -0.00210 0.00548 86 87 88 89 90 86 2PX 0.39946 87 2PY 0.00273 0.38112 88 2PZ 0.00826 -0.00398 0.40015 89 3S -0.02739 -0.00449 0.02952 0.31661 90 3PX 0.18488 0.00135 -0.00023 -0.01343 0.08894 91 3PY 0.00883 0.17478 -0.00087 -0.00454 0.00398 92 3PZ -0.00274 -0.00166 0.17903 0.01442 -0.00470 93 4XX 0.01424 0.00838 0.01102 0.00061 0.00655 94 4YY -0.00118 -0.01525 0.00029 -0.00513 -0.00060 95 4ZZ -0.00941 0.01005 -0.01441 -0.00144 -0.00412 96 4XY 0.01373 0.00048 0.00100 0.00145 0.00648 97 4XZ 0.01147 0.00052 -0.00894 0.00055 0.00512 98 4YZ 0.00121 -0.00052 0.01457 -0.00172 0.00046 99 11 H 1S -0.05702 0.09039 -0.24610 0.07881 -0.02312 100 2S -0.05731 0.07741 -0.22661 -0.00346 -0.02450 101 12 H 1S 0.24470 0.08050 0.06948 0.08698 0.11388 102 2S 0.21797 0.06589 0.06407 0.00976 0.09998 103 13 H 1S -0.00236 -0.00106 0.00145 0.00394 -0.00101 104 2S 0.00181 -0.00123 -0.00429 0.00086 0.00221 105 14 H 1S -0.02366 0.01142 0.02600 0.04112 -0.02444 106 2S -0.04596 0.01668 0.05317 0.05161 -0.03546 107 15 C 1S -0.00145 0.00079 0.00008 0.00408 -0.00122 108 2S 0.00494 -0.00162 -0.00042 -0.01164 0.00217 109 2PX 0.00379 -0.00213 0.00053 -0.01698 0.00153 110 2PY 0.00601 -0.00249 0.00262 -0.00749 0.00584 111 2PZ -0.00241 0.00040 -0.00197 0.00015 -0.00061 112 3S 0.00726 -0.00446 -0.00090 -0.01288 0.00265 113 3PX -0.00254 -0.00088 0.00502 0.00459 -0.00042 114 3PY 0.00593 -0.00186 0.00317 0.00563 0.00172 115 3PZ -0.00148 0.00003 0.00105 0.00581 0.00013 116 4XX -0.00092 -0.00011 0.00026 0.00219 0.00009 117 4YY 0.00083 0.00006 -0.00003 -0.00108 -0.00010 118 4ZZ -0.00015 0.00007 -0.00029 -0.00025 0.00010 119 4XY -0.00021 0.00007 -0.00022 -0.00194 0.00061 120 4XZ -0.00004 0.00004 0.00048 0.00198 -0.00010 121 4YZ -0.00002 0.00008 0.00009 0.00025 -0.00042 122 16 H 1S -0.00313 -0.00017 0.00208 0.01395 -0.00033 123 2S -0.01062 0.00033 0.00672 0.03204 -0.00213 124 17 H 1S 0.00003 0.00019 -0.00255 -0.00592 0.00051 125 2S -0.00245 0.00261 -0.00161 -0.00469 -0.00074 126 18 O 1S -0.00037 0.00041 -0.00059 -0.00489 0.00123 127 2S 0.00066 -0.00025 0.00108 0.01225 -0.00373 128 2PX -0.00858 -0.00459 0.00520 0.03590 -0.00294 129 2PY -0.00008 -0.00242 0.00214 0.01185 -0.00707 130 2PZ -0.00807 -0.00167 0.00525 0.03073 0.00085 131 3S 0.00698 -0.00506 0.00339 0.01358 -0.00142 132 3PX -0.00780 -0.00547 0.00518 0.02873 -0.00211 133 3PY 0.00074 -0.00191 0.00125 0.00689 -0.00480 134 3PZ -0.00906 -0.00125 0.00448 0.03048 -0.00030 135 4XX 0.00026 0.00051 -0.00048 -0.00159 -0.00004 136 4YY -0.00004 0.00005 -0.00014 0.00021 -0.00025 137 4ZZ -0.00041 0.00037 0.00005 0.00074 0.00005 138 4XY -0.00029 -0.00001 0.00011 0.00152 -0.00009 139 4XZ 0.00002 0.00013 0.00009 -0.00053 0.00008 140 4YZ 0.00011 0.00004 0.00009 0.00006 0.00024 141 19 O 1S 0.00371 -0.00109 0.00111 -0.00155 0.00042 142 2S -0.00679 0.00234 -0.00124 -0.00300 0.00191 143 2PX -0.01532 0.00093 -0.00048 0.01342 0.00447 144 2PY -0.00018 0.00206 0.00205 0.03549 -0.01304 145 2PZ -0.00340 -0.00211 0.00841 0.03274 -0.00614 146 3S -0.02855 0.00687 -0.01185 0.01109 -0.01174 147 3PX -0.01531 -0.00032 -0.00167 0.01575 -0.00004 148 3PY 0.00127 0.00054 0.00238 0.02546 -0.00761 149 3PZ -0.00059 -0.00217 0.00828 0.02359 -0.00190 150 4XX 0.00191 -0.00015 0.00081 -0.00072 0.00083 151 4YY 0.00058 -0.00020 0.00036 -0.00274 0.00091 152 4ZZ 0.00008 0.00015 0.00070 -0.00033 0.00005 153 4XY 0.00087 -0.00031 0.00007 -0.00088 -0.00015 154 4XZ 0.00037 -0.00003 0.00006 0.00093 -0.00011 155 4YZ -0.00045 0.00006 -0.00042 -0.00078 0.00027 156 20 C 1S -0.00833 0.00134 -0.00374 0.01272 -0.00698 157 2S 0.01839 -0.00289 0.00643 -0.02731 0.01248 158 2PX 0.02875 -0.00193 0.00451 -0.02701 0.00066 159 2PY 0.01257 -0.00483 0.00858 -0.02356 0.00632 160 2PZ 0.00752 0.00436 -0.00897 -0.01479 0.00749 161 3S 0.03652 -0.00835 0.02679 -0.03284 0.01725 162 3PX 0.01115 0.00189 0.00121 -0.01694 -0.00040 163 3PY 0.02235 -0.00382 0.01031 -0.01115 0.00820 164 3PZ 0.01893 0.00286 -0.00721 -0.01681 0.00773 165 4XX -0.00369 0.00007 -0.00053 0.00053 -0.00120 166 4YY 0.00094 -0.00025 -0.00026 0.00010 -0.00021 167 4ZZ 0.00063 -0.00044 0.00031 0.00097 0.00054 168 4XY -0.00065 -0.00021 0.00053 0.00252 -0.00016 169 4XZ -0.00012 -0.00013 0.00085 0.00241 -0.00067 170 4YZ -0.00182 -0.00009 -0.00048 0.00406 -0.00018 171 21 H 1S 0.01301 -0.00258 0.00493 -0.02192 0.00374 172 2S -0.00105 0.00321 -0.01332 -0.01602 -0.00225 173 22 C 1S -0.00250 -0.00146 0.00247 0.00507 -0.00016 174 2S 0.00432 0.00201 -0.00326 -0.00646 -0.00019 175 2PX 0.02088 0.00592 -0.01050 -0.06640 0.00532 176 2PY 0.00080 0.00077 -0.00034 0.01066 0.00062 177 2PZ 0.01474 0.00442 -0.01052 -0.04807 -0.00111 178 3S 0.01472 0.00700 -0.01729 -0.02350 0.00234 179 3PX 0.01932 0.00217 -0.01183 -0.04975 0.00344 180 3PY 0.00355 0.00162 0.00358 0.01821 0.00167 181 3PZ 0.00955 0.00872 -0.00539 -0.03325 0.00065 182 4XX -0.00068 -0.00028 -0.00014 -0.00132 -0.00064 183 4YY 0.00046 -0.00026 0.00027 -0.00051 0.00060 184 4ZZ -0.00081 -0.00015 0.00080 0.00260 -0.00021 185 4XY 0.00117 -0.00033 0.00008 -0.00093 0.00002 186 4XZ 0.00000 0.00030 0.00001 -0.00190 0.00029 187 4YZ 0.00086 0.00029 -0.00017 -0.00113 0.00053 188 23 H 1S -0.00018 0.00125 0.00333 0.00835 0.00247 189 2S -0.00032 0.00297 0.01127 0.02173 0.00375 91 92 93 94 95 91 3PY 0.08740 92 3PZ -0.00054 0.08364 93 4XX 0.00340 0.00440 0.00161 94 4YY -0.00600 0.00026 -0.00038 0.00123 95 4ZZ 0.00421 -0.00604 -0.00066 -0.00029 0.00156 96 4XY 0.00089 0.00022 0.00053 -0.00020 -0.00031 97 4XZ 0.00077 -0.00403 0.00012 -0.00003 -0.00001 98 4YZ -0.00034 0.00671 0.00036 0.00016 -0.00052 99 11 H 1S 0.04109 -0.11026 -0.00782 -0.00511 0.01314 100 2S 0.03432 -0.09888 -0.00873 -0.00338 0.01365 101 12 H 1S 0.04156 0.02492 0.01312 -0.00578 -0.00706 102 2S 0.03171 0.02280 0.01314 -0.00444 -0.00742 103 13 H 1S -0.00013 -0.00072 -0.00012 -0.00007 0.00081 104 2S 0.00083 -0.00433 -0.00076 -0.00031 0.00188 105 14 H 1S 0.01411 0.01728 0.00073 0.00006 -0.00217 106 2S 0.01672 0.03123 0.00122 -0.00009 -0.00316 107 15 C 1S 0.00091 0.00031 -0.00031 0.00000 0.00011 108 2S -0.00357 -0.00057 0.00073 -0.00023 -0.00036 109 2PX -0.00550 -0.00191 0.00097 -0.00021 -0.00065 110 2PY -0.00294 0.00000 0.00138 -0.00013 -0.00087 111 2PZ 0.00067 -0.00484 -0.00043 0.00010 0.00016 112 3S -0.00542 -0.00071 0.00106 -0.00024 -0.00076 113 3PX 0.00044 0.00326 0.00011 0.00020 -0.00032 114 3PY -0.00378 0.00148 0.00129 -0.00032 -0.00110 115 3PZ 0.00114 0.00192 -0.00064 0.00019 0.00051 116 4XX 0.00032 0.00110 -0.00020 0.00009 0.00017 117 4YY -0.00016 -0.00035 0.00015 -0.00006 -0.00011 118 4ZZ 0.00011 -0.00077 -0.00003 0.00001 -0.00001 119 4XY 0.00048 0.00010 -0.00004 0.00004 0.00009 120 4XZ 0.00035 0.00125 -0.00006 0.00001 0.00008 121 4YZ 0.00011 0.00107 -0.00010 0.00003 0.00009 122 16 H 1S 0.00267 0.00684 -0.00083 0.00030 0.00070 123 2S 0.00669 0.01307 -0.00196 0.00080 0.00139 124 17 H 1S -0.00054 -0.00587 0.00010 -0.00005 -0.00019 125 2S 0.00161 -0.00808 0.00038 -0.00008 -0.00057 126 18 O 1S 0.00170 -0.00039 -0.00013 0.00003 0.00011 127 2S -0.00436 0.00091 0.00034 -0.00012 -0.00034 128 2PX -0.00522 0.00686 -0.00105 0.00047 0.00047 129 2PY -0.00814 0.00425 0.00003 -0.00019 -0.00049 130 2PZ 0.00401 0.00183 -0.00118 0.00025 0.00073 131 3S -0.00753 0.00147 0.00070 -0.00016 -0.00058 132 3PX -0.00357 0.00616 -0.00108 0.00051 0.00048 133 3PY -0.00663 0.00281 0.00013 -0.00027 -0.00030 134 3PZ 0.00307 0.00229 -0.00099 0.00025 0.00052 135 4XX 0.00025 -0.00035 0.00000 -0.00003 0.00005 136 4YY -0.00046 0.00005 0.00003 -0.00003 -0.00003 137 4ZZ 0.00043 0.00006 0.00003 0.00000 -0.00004 138 4XY -0.00002 0.00013 -0.00007 0.00004 0.00004 139 4XZ 0.00030 0.00008 -0.00001 0.00001 0.00001 140 4YZ 0.00008 -0.00010 0.00005 -0.00003 -0.00001 141 19 O 1S -0.00367 -0.00071 0.00051 -0.00008 -0.00048 142 2S 0.00817 0.00097 -0.00101 0.00029 0.00113 143 2PX 0.01166 0.01571 -0.00386 0.00161 0.00363 144 2PY 0.00111 0.00289 -0.00036 -0.00047 -0.00057 145 2PZ 0.00409 0.03341 -0.00241 0.00108 0.00235 146 3S 0.01352 -0.00007 -0.00312 0.00022 0.00269 147 3PX 0.00815 0.01213 -0.00320 0.00123 0.00273 148 3PY 0.00039 0.00169 -0.00004 -0.00027 -0.00060 149 3PZ 0.00476 0.02472 -0.00227 0.00116 0.00196 150 4XX -0.00053 0.00058 0.00032 -0.00008 -0.00019 151 4YY -0.00032 -0.00001 0.00003 0.00004 0.00003 152 4ZZ 0.00009 -0.00031 -0.00004 0.00002 -0.00001 153 4XY -0.00069 -0.00047 0.00017 -0.00006 -0.00016 154 4XZ -0.00013 -0.00010 0.00010 -0.00002 -0.00010 155 4YZ 0.00010 -0.00133 0.00000 0.00001 -0.00003 156 20 C 1S 0.00303 -0.00322 -0.00136 0.00003 0.00050 157 2S -0.00508 0.00394 0.00219 -0.00022 -0.00107 158 2PX -0.01966 0.00523 0.00744 -0.00284 -0.00457 159 2PY -0.00940 0.00968 0.00215 -0.00071 -0.00135 160 2PZ -0.00327 -0.01192 0.00482 -0.00169 -0.00251 161 3S -0.01615 0.01053 0.00463 -0.00125 -0.00270 162 3PX -0.01069 0.00267 0.00475 -0.00209 -0.00276 163 3PY -0.00503 0.00539 0.00286 -0.00033 -0.00257 164 3PZ -0.00600 -0.00718 0.00364 -0.00131 -0.00178 165 4XX -0.00009 -0.00164 0.00008 -0.00006 -0.00011 166 4YY -0.00016 -0.00010 -0.00005 0.00005 0.00000 167 4ZZ 0.00022 0.00151 -0.00012 0.00008 0.00012 168 4XY -0.00030 0.00096 0.00002 0.00005 -0.00006 169 4XZ -0.00049 -0.00008 0.00026 -0.00009 -0.00026 170 4YZ 0.00080 -0.00020 -0.00012 0.00007 0.00005 171 21 H 1S -0.00555 0.01039 -0.00003 0.00008 0.00030 172 2S 0.00098 0.00217 -0.00259 0.00051 0.00254 173 22 C 1S -0.00059 0.00228 -0.00016 0.00001 -0.00016 174 2S -0.00053 -0.00320 0.00025 -0.00008 0.00035 175 2PX -0.00025 -0.01256 0.00239 -0.00133 -0.00044 176 2PY 0.00521 -0.00324 -0.00105 0.00075 0.00031 177 2PZ -0.00525 -0.01129 0.00074 -0.00048 -0.00004 178 3S 0.00615 -0.01200 0.00063 -0.00002 -0.00020 179 3PX -0.00337 -0.01093 0.00100 -0.00068 0.00017 180 3PY 0.00512 0.00280 0.00021 0.00047 -0.00081 181 3PZ 0.00081 -0.00580 0.00097 -0.00066 -0.00019 182 4XX -0.00024 -0.00021 -0.00006 0.00003 -0.00002 183 4YY -0.00012 -0.00002 0.00007 -0.00001 -0.00004 184 4ZZ 0.00006 0.00076 -0.00007 0.00001 0.00003 185 4XY -0.00104 0.00008 0.00035 -0.00013 -0.00023 186 4XZ 0.00101 -0.00045 -0.00009 0.00005 0.00006 187 4YZ -0.00020 -0.00033 0.00034 -0.00013 -0.00018 188 23 H 1S 0.00017 0.00378 0.00117 -0.00054 -0.00040 189 2S 0.00075 0.00921 0.00199 -0.00065 -0.00129 96 97 98 99 100 96 4XY 0.00089 97 4XZ 0.00040 0.00065 98 4YZ -0.00001 -0.00032 0.00095 99 11 H 1S -0.00170 0.00471 -0.01046 0.21677 100 2S -0.00232 0.00364 -0.00945 0.17930 0.17241 101 12 H 1S 0.00990 0.00625 0.00220 -0.02461 -0.05553 102 2S 0.00889 0.00502 0.00252 -0.05111 -0.06291 103 13 H 1S 0.00086 -0.00019 -0.00072 0.00337 0.00687 104 2S 0.00188 -0.00024 -0.00174 0.00973 0.01666 105 14 H 1S -0.00056 0.00042 0.00069 -0.00920 -0.02202 106 2S -0.00134 -0.00063 0.00166 -0.02129 -0.03595 107 15 C 1S 0.00001 -0.00012 0.00000 0.00065 0.00001 108 2S 0.00000 0.00023 -0.00009 -0.00191 0.00066 109 2PX 0.00000 0.00023 -0.00020 -0.00270 -0.00041 110 2PY 0.00032 0.00014 0.00001 -0.00507 -0.00586 111 2PZ -0.00004 -0.00011 -0.00009 0.00138 -0.00251 112 3S -0.00002 0.00033 -0.00014 -0.00318 -0.00051 113 3PX -0.00003 -0.00014 -0.00003 -0.00186 -0.00212 114 3PY 0.00037 0.00001 0.00000 -0.00537 -0.00796 115 3PZ 0.00001 -0.00010 0.00010 0.00103 0.00150 116 4XX 0.00000 -0.00003 0.00004 0.00052 0.00096 117 4YY 0.00001 0.00003 -0.00001 -0.00043 -0.00048 118 4ZZ -0.00001 -0.00002 -0.00002 0.00012 -0.00048 119 4XY -0.00002 0.00003 0.00001 0.00038 0.00090 120 4XZ 0.00001 -0.00001 0.00004 0.00003 0.00060 121 4YZ 0.00000 0.00001 0.00003 0.00021 0.00118 122 16 H 1S 0.00000 -0.00015 0.00026 0.00165 0.00413 123 2S -0.00004 -0.00051 0.00047 0.00327 0.00566 124 17 H 1S -0.00003 0.00000 -0.00018 0.00038 -0.00304 125 2S -0.00004 -0.00012 -0.00031 0.00004 -0.00684 126 18 O 1S -0.00017 0.00006 -0.00003 0.00093 0.00142 127 2S 0.00034 -0.00013 -0.00002 -0.00183 -0.00309 128 2PX 0.00025 -0.00064 0.00013 0.00018 -0.00321 129 2PY 0.00005 -0.00020 -0.00009 -0.00170 -0.00048 130 2PZ -0.00016 -0.00038 0.00034 0.00091 -0.00475 131 3S 0.00126 -0.00016 0.00041 -0.00731 -0.00847 132 3PX 0.00023 -0.00058 0.00025 -0.00047 -0.00270 133 3PY 0.00013 -0.00013 -0.00005 -0.00153 -0.00017 134 3PZ -0.00030 -0.00046 0.00017 0.00141 -0.00447 135 4XX -0.00004 0.00004 -0.00003 0.00042 0.00082 136 4YY -0.00002 0.00001 -0.00003 0.00010 0.00013 137 4ZZ -0.00003 -0.00002 -0.00004 0.00013 -0.00029 138 4XY 0.00002 -0.00002 0.00001 0.00007 -0.00013 139 4XZ -0.00001 0.00001 0.00001 0.00006 0.00020 140 4YZ -0.00001 0.00001 -0.00001 -0.00006 -0.00020 141 19 O 1S 0.00014 0.00004 -0.00009 -0.00258 -0.00236 142 2S -0.00024 0.00002 0.00023 0.00478 0.00442 143 2PX -0.00018 -0.00019 0.00050 0.01275 0.02355 144 2PY 0.00002 -0.00045 0.00027 -0.00189 -0.00793 145 2PZ 0.00008 -0.00013 0.00117 0.00315 0.02459 146 3S -0.00112 -0.00008 0.00005 0.01925 0.01853 147 3PX -0.00027 -0.00015 0.00031 0.01151 0.01922 148 3PY 0.00008 -0.00037 0.00016 -0.00251 -0.00761 149 3PZ 0.00018 -0.00011 0.00101 0.00138 0.01707 150 4XX 0.00006 0.00002 0.00002 -0.00134 -0.00120 151 4YY 0.00001 0.00002 0.00002 -0.00040 0.00027 152 4ZZ 0.00001 -0.00003 0.00001 -0.00038 -0.00064 153 4XY 0.00001 0.00001 -0.00002 -0.00065 -0.00086 154 4XZ 0.00001 -0.00002 -0.00002 -0.00033 -0.00069 155 4YZ -0.00002 0.00000 -0.00003 0.00017 -0.00077 156 20 C 1S -0.00038 -0.00042 -0.00007 0.00527 0.00154 157 2S 0.00071 0.00107 0.00035 -0.00989 -0.00350 158 2PX 0.00066 0.00080 -0.00036 -0.02034 -0.01468 159 2PY 0.00040 0.00036 -0.00022 -0.00878 -0.00001 160 2PZ 0.00003 -0.00008 -0.00084 -0.00529 -0.01675 161 3S 0.00136 0.00062 0.00098 -0.03049 -0.02130 162 3PX 0.00007 0.00061 -0.00028 -0.00988 -0.00873 163 3PY 0.00068 0.00055 0.00030 -0.01592 -0.01604 164 3PZ 0.00051 0.00031 -0.00062 -0.00563 -0.00796 165 4XX -0.00012 -0.00013 -0.00010 0.00064 -0.00125 166 4YY 0.00001 0.00004 0.00003 -0.00016 0.00008 167 4ZZ 0.00004 0.00001 0.00002 0.00013 0.00120 168 4XY -0.00003 -0.00005 0.00003 -0.00028 -0.00041 169 4XZ -0.00001 -0.00010 -0.00002 -0.00112 -0.00224 170 4YZ -0.00007 -0.00011 -0.00001 0.00061 -0.00075 171 21 H 1S 0.00049 0.00093 0.00025 -0.00266 0.01260 172 2S -0.00004 0.00077 -0.00041 0.01601 0.03128 173 22 C 1S -0.00002 -0.00023 0.00005 -0.00089 -0.00225 174 2S -0.00012 0.00039 -0.00009 0.00093 0.00354 175 2PX 0.00015 0.00156 -0.00041 -0.00030 0.01051 176 2PY 0.00039 0.00014 0.00071 -0.00055 -0.00519 177 2PZ 0.00053 0.00103 -0.00021 0.00171 0.00986 178 3S -0.00068 0.00133 -0.00091 0.00694 0.00815 179 3PX 0.00054 0.00122 -0.00033 0.00101 0.01119 180 3PY 0.00060 -0.00003 0.00057 -0.00437 -0.01101 181 3PZ -0.00011 0.00086 -0.00004 0.00150 0.00610 182 4XX 0.00007 -0.00001 -0.00002 0.00022 0.00037 183 4YY -0.00001 0.00003 0.00003 -0.00038 -0.00044 184 4ZZ -0.00004 -0.00007 0.00001 -0.00001 -0.00021 185 4XY 0.00004 0.00002 -0.00005 -0.00092 -0.00096 186 4XZ 0.00000 0.00002 0.00000 0.00021 0.00034 187 4YZ -0.00001 0.00001 -0.00007 -0.00054 -0.00087 188 23 H 1S -0.00033 -0.00018 -0.00017 -0.00222 -0.00346 189 2S 0.00003 -0.00048 0.00043 -0.00824 -0.01426 101 102 103 104 105 101 12 H 1S 0.21519 102 2S 0.17214 0.15964 103 13 H 1S -0.00040 0.00029 0.21724 104 2S 0.00019 -0.00060 0.17508 0.16428 105 14 H 1S 0.00019 0.00012 -0.02200 -0.02493 0.21724 106 2S -0.00468 -0.00455 -0.02492 -0.03127 0.17508 107 15 C 1S -0.00085 -0.00217 -0.00011 0.00008 -0.00011 108 2S 0.00272 0.00712 -0.00046 -0.00106 -0.00046 109 2PX 0.00323 0.00980 0.00046 -0.00132 0.00046 110 2PY 0.00622 0.00907 -0.00125 -0.00019 0.00125 111 2PZ -0.00156 -0.00119 -0.00164 0.00139 -0.00164 112 3S 0.00387 0.00947 0.00059 -0.00064 0.00060 113 3PX -0.00003 -0.00267 0.00268 0.00264 0.00267 114 3PY 0.00696 0.01009 -0.00270 -0.00379 0.00270 115 3PZ -0.00187 -0.00586 -0.00340 -0.00048 -0.00340 116 4XX -0.00081 -0.00244 -0.00036 -0.00001 -0.00036 117 4YY 0.00063 0.00159 0.00005 -0.00008 0.00005 118 4ZZ -0.00004 0.00007 0.00009 -0.00007 0.00009 119 4XY -0.00036 -0.00069 0.00016 0.00016 -0.00016 120 4XZ -0.00022 -0.00119 -0.00029 0.00016 -0.00029 121 4YZ -0.00038 -0.00057 0.00048 -0.00036 -0.00048 122 16 H 1S -0.00321 -0.01108 -0.00125 0.00030 -0.00125 123 2S -0.00781 -0.02543 -0.00258 0.00182 -0.00258 124 17 H 1S 0.00041 0.00365 0.00014 0.00040 0.00014 125 2S 0.00112 0.00548 0.00523 0.00336 0.00522 126 18 O 1S -0.00084 -0.00168 0.00130 -0.00056 -0.00024 127 2S 0.00221 0.00459 -0.00406 -0.00094 0.00104 128 2PX -0.00346 -0.01451 -0.00787 0.00138 -0.00036 129 2PY 0.00090 0.00447 0.00129 -0.00569 -0.00029 130 2PZ -0.00468 -0.02097 -0.01335 0.00826 -0.00077 131 3S 0.00626 0.01140 0.00047 0.00858 -0.00178 132 3PX -0.00397 -0.01389 -0.00364 0.00378 -0.00173 133 3PY 0.00110 0.00490 0.00134 -0.00261 -0.00055 134 3PZ -0.00449 -0.01877 -0.01084 0.00333 -0.00012 135 4XX -0.00013 0.00012 -0.00012 0.00019 0.00000 136 4YY 0.00009 0.00034 -0.00052 -0.00103 0.00012 137 4ZZ 0.00004 -0.00022 0.00005 -0.00066 0.00016 138 4XY -0.00016 -0.00071 -0.00015 0.00023 -0.00010 139 4XZ -0.00004 -0.00016 0.00039 0.00027 -0.00005 140 4YZ 0.00015 -0.00001 -0.00060 0.00033 0.00007 141 19 O 1S 0.00283 0.00487 -0.00024 -0.00051 0.00130 142 2S -0.00546 -0.01002 0.00104 0.00232 -0.00406 143 2PX -0.01672 -0.04161 -0.00036 0.00181 -0.00787 144 2PY 0.00082 0.00280 0.00029 -0.00247 -0.00129 145 2PZ -0.00971 -0.02836 -0.00078 -0.00436 -0.01335 146 3S -0.02005 -0.02791 -0.00178 -0.00258 0.00047 147 3PX -0.01460 -0.03392 -0.00173 -0.00070 -0.00364 148 3PY 0.00186 0.00266 0.00055 -0.00095 -0.00134 149 3PZ -0.00718 -0.02416 -0.00012 -0.00156 -0.01084 150 4XX 0.00151 0.00237 0.00000 -0.00020 -0.00012 151 4YY 0.00015 0.00023 0.00012 0.00029 -0.00052 152 4ZZ 0.00007 -0.00001 0.00016 0.00056 0.00005 153 4XY 0.00072 0.00189 0.00010 0.00003 0.00015 154 4XZ 0.00045 0.00068 -0.00005 -0.00015 0.00039 155 4YZ -0.00006 0.00009 -0.00007 0.00010 0.00060 156 20 C 1S -0.00569 -0.00774 0.00002 -0.00006 -0.00021 157 2S 0.01142 0.01692 -0.00081 -0.00124 0.00178 158 2PX 0.02670 0.06151 0.00140 -0.00782 0.00448 159 2PY 0.00982 0.01884 0.00105 0.00046 0.00132 160 2PZ 0.01420 0.03320 -0.00024 -0.00694 0.00415 161 3S 0.02483 0.03965 0.00819 0.01022 -0.00487 162 3PX 0.01504 0.03713 -0.00087 -0.00998 0.01026 163 3PY 0.01742 0.02693 -0.00425 -0.00992 0.00725 164 3PZ 0.01523 0.03098 0.00481 0.00221 -0.00468 165 4XX -0.00108 -0.00019 0.00001 -0.00018 0.00094 166 4YY 0.00009 0.00024 0.00001 -0.00014 -0.00008 167 4ZZ -0.00012 -0.00138 -0.00010 0.00003 -0.00042 168 4XY -0.00011 -0.00081 -0.00040 -0.00092 0.00001 169 4XZ 0.00077 0.00156 -0.00019 -0.00060 0.00034 170 4YZ -0.00087 -0.00221 -0.00037 -0.00057 -0.00014 171 21 H 1S 0.00330 0.00435 0.00126 0.00342 -0.00203 172 2S -0.00995 -0.01571 0.00406 0.00957 -0.00887 173 22 C 1S -0.00017 -0.00101 -0.00021 -0.00032 0.00002 174 2S -0.00010 0.00165 0.00178 0.00115 -0.00081 175 2PX 0.00825 0.02950 0.00449 0.01194 0.00140 176 2PY -0.00090 -0.00627 -0.00132 -0.00115 -0.00105 177 2PZ 0.00462 0.02402 0.00415 0.00746 -0.00024 178 3S 0.00309 0.00911 -0.00487 -0.00908 0.00819 179 3PX 0.00534 0.02229 0.01027 0.01681 -0.00087 180 3PY 0.00559 0.00152 -0.00725 -0.01081 0.00425 181 3PZ 0.00481 0.01616 -0.00468 -0.00448 0.00481 182 4XX -0.00021 0.00068 0.00094 0.00039 0.00001 183 4YY 0.00033 0.00028 -0.00008 -0.00004 0.00001 184 4ZZ -0.00032 -0.00144 -0.00042 0.00006 -0.00010 185 4XY 0.00128 0.00305 -0.00001 -0.00063 0.00040 186 4XZ -0.00034 -0.00062 0.00034 0.00061 -0.00019 187 4YZ 0.00108 0.00220 0.00014 -0.00044 0.00037 188 23 H 1S 0.00274 0.00043 -0.00203 -0.00328 0.00125 189 2S 0.00830 0.00474 -0.00887 -0.01223 0.00406 106 107 108 109 110 106 2S 0.16428 107 15 C 1S 0.00008 2.04988 108 2S -0.00106 -0.06565 0.34507 109 2PX -0.00132 0.01936 -0.03141 0.38989 110 2PY 0.00019 0.00000 0.00000 -0.00002 0.29479 111 2PZ 0.00139 -0.00690 0.01462 0.02500 0.00000 112 3S -0.00064 -0.14934 0.26011 -0.06914 0.00002 113 3PX 0.00264 0.01725 -0.03493 0.12988 0.00000 114 3PY 0.00379 0.00000 0.00001 0.00001 0.07133 115 3PZ -0.00047 -0.00161 0.00462 0.00308 -0.00001 116 4XX -0.00001 -0.01697 -0.00181 -0.00427 0.00000 117 4YY -0.00008 -0.01319 -0.01006 0.02121 0.00000 118 4ZZ -0.00007 -0.01826 0.00097 -0.01467 0.00000 119 4XY -0.00016 0.00000 0.00000 0.00000 0.02765 120 4XZ 0.00016 -0.00017 -0.00018 -0.01749 0.00000 121 4YZ 0.00036 0.00000 0.00000 0.00000 -0.01017 122 16 H 1S 0.00030 -0.05869 0.11885 -0.21456 0.00002 123 2S 0.00182 -0.00827 0.02348 -0.17712 0.00001 124 17 H 1S 0.00040 -0.06049 0.12724 -0.05010 0.00000 125 2S 0.00335 -0.01310 0.03867 -0.02109 -0.00001 126 18 O 1S -0.00051 0.00368 -0.00203 -0.02028 0.02802 127 2S 0.00232 -0.00673 0.00298 0.04950 -0.06707 128 2PX 0.00181 0.03471 -0.07273 -0.09691 0.17476 129 2PY 0.00247 -0.05993 0.13213 0.18922 -0.22061 130 2PZ -0.00435 -0.01054 0.01805 0.03497 -0.06331 131 3S -0.00258 0.01957 -0.05251 0.03486 -0.03408 132 3PX -0.00069 0.01125 -0.02667 -0.05640 0.07989 133 3PY 0.00096 -0.03577 0.07756 0.11136 -0.13353 134 3PZ -0.00156 -0.00084 -0.00024 0.00518 -0.02258 135 4XX -0.00020 -0.00075 0.00110 -0.00914 0.00066 136 4YY 0.00029 -0.00707 0.01324 0.01503 -0.01035 137 4ZZ 0.00056 0.00146 -0.00268 -0.00327 0.00276 138 4XY -0.00003 0.00478 -0.00902 -0.00118 0.00633 139 4XZ -0.00015 0.00071 -0.00063 0.00111 -0.00043 140 4YZ -0.00010 -0.00109 0.00217 0.00148 0.00047 141 19 O 1S -0.00057 0.00368 -0.00203 -0.02027 -0.02801 142 2S -0.00093 -0.00672 0.00297 0.04949 0.06704 143 2PX 0.00138 0.03471 -0.07273 -0.09693 -0.17477 144 2PY 0.00570 0.05991 -0.13209 -0.18920 -0.22061 145 2PZ 0.00827 -0.01053 0.01803 0.03495 0.06327 146 3S 0.00859 0.01957 -0.05251 0.03486 0.03407 147 3PX 0.00378 0.01126 -0.02667 -0.05642 -0.07990 148 3PY 0.00262 0.03576 -0.07754 -0.11136 -0.13354 149 3PZ 0.00333 -0.00084 -0.00024 0.00518 0.02256 150 4XX 0.00019 -0.00075 0.00111 -0.00913 -0.00066 151 4YY -0.00103 -0.00707 0.01324 0.01503 0.01035 152 4ZZ -0.00066 0.00146 -0.00268 -0.00327 -0.00276 153 4XY -0.00023 -0.00478 0.00903 0.00118 0.00633 154 4XZ 0.00027 0.00071 -0.00063 0.00111 0.00043 155 4YZ -0.00033 0.00108 -0.00217 -0.00148 0.00047 156 20 C 1S -0.00032 -0.00314 0.00673 0.01268 0.00315 157 2S 0.00115 0.00638 -0.01754 -0.03068 -0.00785 158 2PX 0.01194 -0.01153 0.03151 0.02353 0.03051 159 2PY 0.00115 -0.00990 0.03286 0.02100 -0.02358 160 2PZ 0.00744 0.00088 0.00093 -0.02324 -0.03726 161 3S -0.00909 0.00659 -0.00918 -0.04601 0.01697 162 3PX 0.01681 -0.00869 0.01920 0.02154 0.02818 163 3PY 0.01081 -0.00707 0.01699 0.00388 -0.02953 164 3PZ -0.00449 -0.00110 0.00907 -0.00788 -0.02185 165 4XX 0.00039 -0.00090 0.00265 0.00613 0.00295 166 4YY -0.00004 0.00096 -0.00239 -0.00375 -0.00283 167 4ZZ 0.00006 -0.00057 0.00111 0.00264 0.00156 168 4XY 0.00063 -0.00137 0.00301 0.00532 0.00802 169 4XZ 0.00061 -0.00004 -0.00068 -0.00384 0.00057 170 4YZ 0.00044 0.00181 -0.00437 -0.00547 -0.00723 171 21 H 1S -0.00328 -0.00639 0.01741 0.02347 0.02367 172 2S -0.01223 -0.00664 0.01861 0.03203 0.02339 173 22 C 1S -0.00006 -0.00314 0.00673 0.01268 -0.00315 174 2S -0.00124 0.00638 -0.01754 -0.03068 0.00785 175 2PX -0.00783 -0.01153 0.03151 0.02354 -0.03051 176 2PY -0.00046 0.00990 -0.03286 -0.02100 -0.02359 177 2PZ -0.00695 0.00088 0.00093 -0.02323 0.03728 178 3S 0.01021 0.00660 -0.00918 -0.04601 -0.01697 179 3PX -0.00999 -0.00869 0.01920 0.02154 -0.02817 180 3PY 0.00992 0.00707 -0.01699 -0.00387 -0.02954 181 3PZ 0.00221 -0.00110 0.00907 -0.00787 0.02186 182 4XX -0.00018 -0.00090 0.00265 0.00613 -0.00294 183 4YY -0.00014 0.00096 -0.00239 -0.00374 0.00283 184 4ZZ 0.00003 -0.00057 0.00111 0.00264 -0.00156 185 4XY 0.00092 0.00137 -0.00301 -0.00532 0.00802 186 4XZ -0.00060 -0.00004 -0.00068 -0.00384 -0.00057 187 4YZ 0.00057 -0.00181 0.00437 0.00547 -0.00723 188 23 H 1S 0.00342 -0.00639 0.01742 0.02348 -0.02367 189 2S 0.00957 -0.00664 0.01862 0.03204 -0.02339 111 112 113 114 115 111 2PZ 0.46075 112 3S 0.01016 0.23163 113 3PX -0.00347 -0.03445 0.05548 114 3PY -0.00001 0.00001 0.00000 0.02777 115 3PZ 0.16105 -0.00048 0.00131 -0.00001 0.06559 116 4XX -0.01504 -0.00001 0.00078 0.00000 -0.00236 117 4YY -0.00791 -0.01252 0.00632 0.00000 -0.00359 118 4ZZ 0.02221 0.00474 -0.00612 0.00000 0.00600 119 4XY 0.00000 0.00000 0.00000 0.00411 0.00000 120 4XZ -0.01532 0.00241 -0.00337 0.00000 -0.00256 121 4YZ 0.00000 0.00000 0.00000 -0.00225 0.00000 122 16 H 1S -0.17368 0.11412 -0.06664 0.00000 -0.04685 123 2S -0.16457 0.03154 -0.03655 0.00000 -0.02966 124 17 H 1S 0.27566 0.10520 -0.03678 0.00000 0.08870 125 2S 0.22747 0.03138 -0.02459 -0.00001 0.06330 126 18 O 1S 0.00806 0.02965 0.00241 0.00259 -0.00277 127 2S -0.01878 -0.07504 -0.00617 -0.00242 0.00520 128 2PX 0.03590 -0.04358 -0.01036 0.07795 0.04614 129 2PY -0.06954 0.09851 0.06250 -0.01593 -0.02571 130 2PZ -0.01033 0.00491 0.04479 -0.01976 0.04520 131 3S -0.01697 -0.13434 -0.01248 0.00766 0.01192 132 3PX 0.00575 -0.01208 -0.00014 0.04106 0.02740 133 3PY -0.03799 0.05908 0.03572 -0.00584 -0.01359 134 3PZ -0.02125 -0.00683 0.02734 -0.00582 0.02750 135 4XX -0.00076 0.00254 -0.00327 -0.00023 0.00008 136 4YY -0.00494 0.00995 0.00460 -0.00087 -0.00198 137 4ZZ 0.00638 -0.00062 -0.00084 0.00006 0.00090 138 4XY 0.00327 -0.00667 0.00074 0.00320 0.00251 139 4XZ -0.00699 0.00039 0.00116 -0.00090 -0.00266 140 4YZ 0.00679 0.00166 0.00140 -0.00067 0.00418 141 19 O 1S 0.00806 0.02965 0.00241 -0.00259 -0.00277 142 2S -0.01878 -0.07504 -0.00617 0.00241 0.00520 143 2PX 0.03589 -0.04359 -0.01036 -0.07797 0.04614 144 2PY 0.06952 -0.09851 -0.06252 -0.01594 0.02571 145 2PZ -0.01033 0.00490 0.04480 0.01975 0.04521 146 3S -0.01698 -0.13434 -0.01247 -0.00766 0.01192 147 3PX 0.00575 -0.01209 -0.00014 -0.04107 0.02741 148 3PY 0.03798 -0.05908 -0.03574 -0.00585 0.01359 149 3PZ -0.02124 -0.00684 0.02734 0.00581 0.02751 150 4XX -0.00076 0.00254 -0.00327 0.00023 0.00008 151 4YY -0.00493 0.00995 0.00460 0.00088 -0.00198 152 4ZZ 0.00638 -0.00062 -0.00084 -0.00006 0.00089 153 4XY -0.00326 0.00667 -0.00074 0.00320 -0.00251 154 4XZ -0.00699 0.00039 0.00116 0.00091 -0.00266 155 4YZ -0.00679 -0.00166 -0.00140 -0.00067 -0.00418 156 20 C 1S -0.00738 0.01015 0.01056 0.00295 -0.00561 157 2S 0.01914 -0.01295 -0.01965 -0.00741 0.00942 158 2PX -0.02700 0.04936 -0.00273 0.03169 -0.01388 159 2PY -0.00820 0.04940 0.01597 -0.00309 -0.00427 160 2PZ -0.00102 -0.00081 -0.03446 -0.02777 -0.00635 161 3S 0.03497 0.00519 -0.02794 0.00490 0.00687 162 3PX -0.02187 0.02304 -0.00701 0.01051 -0.01224 163 3PY 0.00446 0.02300 -0.00175 0.00032 -0.00257 164 3PZ -0.00484 0.01582 -0.01562 -0.00460 -0.00742 165 4XX -0.00296 0.00059 0.00036 -0.00021 -0.00345 166 4YY 0.00195 -0.00173 -0.00157 0.00093 0.00071 167 4ZZ -0.00165 0.00098 0.00328 -0.00015 0.00177 168 4XY -0.00251 0.00263 0.00344 0.00334 -0.00021 169 4XZ 0.00166 0.00112 -0.00084 0.00257 -0.00038 170 4YZ 0.00160 -0.00502 -0.00130 -0.00314 0.00124 171 21 H 1S -0.00881 0.02691 0.01897 0.01604 0.00209 172 2S -0.02332 0.02466 0.02622 0.01283 0.00068 173 22 C 1S -0.00738 0.01015 0.01057 -0.00295 -0.00561 174 2S 0.01914 -0.01295 -0.01966 0.00741 0.00942 175 2PX -0.02701 0.04936 -0.00273 -0.03167 -0.01388 176 2PY 0.00820 -0.04940 -0.01597 -0.00310 0.00427 177 2PZ -0.00103 -0.00080 -0.03446 0.02778 -0.00635 178 3S 0.03497 0.00518 -0.02795 -0.00489 0.00687 179 3PX -0.02188 0.02303 -0.00701 -0.01050 -0.01224 180 3PY -0.00446 -0.02300 0.00175 0.00031 0.00257 181 3PZ -0.00485 0.01583 -0.01562 0.00461 -0.00743 182 4XX -0.00296 0.00059 0.00036 0.00021 -0.00345 183 4YY 0.00195 -0.00173 -0.00157 -0.00093 0.00071 184 4ZZ -0.00165 0.00098 0.00328 0.00015 0.00177 185 4XY 0.00251 -0.00263 -0.00344 0.00334 0.00021 186 4XZ 0.00166 0.00112 -0.00084 -0.00257 -0.00038 187 4YZ -0.00160 0.00502 0.00130 -0.00314 -0.00124 188 23 H 1S -0.00881 0.02692 0.01896 -0.01604 0.00209 189 2S -0.02332 0.02467 0.02622 -0.01284 0.00068 116 117 118 119 120 116 4XX 0.00243 117 4YY -0.00114 0.00355 118 4ZZ -0.00063 -0.00161 0.00259 119 4XY 0.00000 0.00000 0.00000 0.00351 120 4XZ 0.00114 -0.00048 -0.00084 0.00000 0.00234 121 4YZ 0.00000 0.00000 0.00000 -0.00055 0.00000 122 16 H 1S 0.01187 -0.01320 -0.00196 0.00000 0.01733 123 2S 0.01580 -0.01025 -0.00597 0.00000 0.01985 124 17 H 1S -0.01009 -0.01175 0.01844 0.00000 -0.00999 125 2S -0.01136 -0.00629 0.01676 0.00000 -0.01246 126 18 O 1S 0.00099 -0.00619 0.00364 0.00596 0.00064 127 2S -0.00186 0.01488 -0.00782 -0.01406 -0.00192 128 2PX 0.02081 -0.02164 0.00452 0.00417 0.00781 129 2PY 0.00949 -0.00440 -0.00733 -0.02791 -0.00847 130 2PZ 0.01053 0.00453 -0.01648 -0.01232 0.01796 131 3S -0.00485 0.02277 -0.01118 -0.01301 0.00159 132 3PX 0.01458 -0.01357 0.00075 -0.00047 0.00694 133 3PY 0.00613 -0.00340 -0.00409 -0.01783 -0.00506 134 3PZ 0.00906 0.00146 -0.01069 -0.00717 0.01305 135 4XX 0.00018 -0.00055 0.00024 0.00004 0.00057 136 4YY 0.00064 -0.00033 -0.00056 -0.00123 -0.00071 137 4ZZ -0.00056 -0.00034 0.00092 0.00065 -0.00050 138 4XY 0.00093 -0.00083 0.00020 0.00007 0.00009 139 4XZ 0.00004 0.00034 -0.00049 0.00026 0.00035 140 4YZ -0.00001 0.00022 -0.00038 -0.00008 0.00059 141 19 O 1S 0.00098 -0.00619 0.00363 -0.00596 0.00063 142 2S -0.00185 0.01488 -0.00782 0.01406 -0.00192 143 2PX 0.02080 -0.02164 0.00452 -0.00417 0.00781 144 2PY -0.00949 0.00439 0.00734 -0.02791 0.00847 145 2PZ 0.01053 0.00453 -0.01647 0.01231 0.01796 146 3S -0.00485 0.02277 -0.01118 0.01301 0.00160 147 3PX 0.01458 -0.01357 0.00076 0.00046 0.00694 148 3PY -0.00614 0.00339 0.00409 -0.01783 0.00505 149 3PZ 0.00905 0.00145 -0.01068 0.00717 0.01305 150 4XX 0.00018 -0.00055 0.00024 -0.00004 0.00057 151 4YY 0.00064 -0.00033 -0.00056 0.00123 -0.00071 152 4ZZ -0.00056 -0.00034 0.00092 -0.00065 -0.00050 153 4XY -0.00093 0.00083 -0.00020 0.00007 -0.00009 154 4XZ 0.00004 0.00034 -0.00049 -0.00026 0.00035 155 4YZ 0.00001 -0.00022 0.00038 -0.00008 -0.00059 156 20 C 1S -0.00080 0.00216 -0.00173 -0.00068 0.00080 157 2S 0.00210 -0.00472 0.00371 0.00166 -0.00198 158 2PX -0.00733 0.00926 -0.00745 -0.00086 0.00588 159 2PY 0.00190 -0.00494 0.00112 -0.00201 0.00055 160 2PZ 0.00471 -0.00647 0.00216 0.00226 -0.00268 161 3S -0.00284 -0.00306 0.00512 0.00068 -0.00164 162 3PX -0.00316 0.00456 -0.00388 0.00386 0.00126 163 3PY -0.00097 -0.00140 0.00126 -0.00347 -0.00087 164 3PZ 0.00061 -0.00241 0.00064 -0.00208 -0.00070 165 4XX -0.00048 0.00034 0.00021 0.00027 -0.00104 166 4YY -0.00031 0.00017 0.00013 -0.00068 0.00015 167 4ZZ 0.00078 -0.00013 -0.00067 0.00053 0.00079 168 4XY 0.00045 -0.00018 -0.00033 0.00051 0.00003 169 4XZ -0.00076 0.00039 0.00018 -0.00063 0.00020 170 4YZ 0.00012 -0.00003 0.00020 -0.00023 0.00020 171 21 H 1S 0.00020 -0.00001 -0.00167 0.00039 0.00197 172 2S 0.00292 -0.00055 -0.00352 0.00063 0.00320 173 22 C 1S -0.00080 0.00216 -0.00173 0.00068 0.00080 174 2S 0.00210 -0.00472 0.00371 -0.00166 -0.00198 175 2PX -0.00733 0.00926 -0.00745 0.00086 0.00588 176 2PY -0.00190 0.00494 -0.00112 -0.00201 -0.00055 177 2PZ 0.00471 -0.00647 0.00216 -0.00226 -0.00268 178 3S -0.00284 -0.00306 0.00512 -0.00068 -0.00164 179 3PX -0.00316 0.00456 -0.00389 -0.00386 0.00126 180 3PY 0.00097 0.00140 -0.00126 -0.00347 0.00087 181 3PZ 0.00061 -0.00241 0.00064 0.00208 -0.00070 182 4XX -0.00048 0.00034 0.00021 -0.00027 -0.00104 183 4YY -0.00031 0.00018 0.00013 0.00068 0.00015 184 4ZZ 0.00078 -0.00013 -0.00067 -0.00053 0.00079 185 4XY -0.00045 0.00018 0.00033 0.00051 -0.00003 186 4XZ -0.00076 0.00039 0.00018 0.00063 0.00020 187 4YZ -0.00012 0.00003 -0.00020 -0.00023 -0.00020 188 23 H 1S 0.00020 -0.00001 -0.00167 -0.00039 0.00197 189 2S 0.00292 -0.00055 -0.00352 -0.00063 0.00320 121 122 123 124 125 121 4YZ 0.00183 122 16 H 1S 0.00000 0.22402 123 2S 0.00000 0.19017 0.21159 124 17 H 1S 0.00000 -0.04284 -0.08778 0.22384 125 2S 0.00000 -0.07924 -0.11041 0.16994 0.15544 126 18 O 1S -0.00161 0.00801 0.00100 0.01124 0.00726 127 2S 0.00408 -0.02061 -0.00590 -0.02518 -0.01492 128 2PX -0.01288 0.06403 0.12383 -0.00182 -0.02324 129 2PY 0.00886 -0.01288 -0.03429 -0.01429 -0.03432 130 2PZ -0.02082 0.05217 0.13129 -0.06395 -0.11723 131 3S 0.00066 -0.03251 0.00355 -0.05214 -0.03217 132 3PX -0.00860 0.05656 0.09829 -0.01060 -0.03136 133 3PY 0.00510 -0.00786 -0.02124 -0.00657 -0.02007 134 3PZ -0.01493 0.04857 0.10797 -0.05252 -0.08472 135 4XX -0.00022 0.00535 0.00405 0.00088 -0.00049 136 4YY 0.00036 -0.00056 -0.00325 0.00015 -0.00212 137 4ZZ 0.00039 -0.00300 -0.00390 0.00490 0.00625 138 4XY -0.00046 -0.00115 0.00318 -0.00129 -0.00065 139 4XZ 0.00001 0.00171 0.00188 -0.00491 -0.00411 140 4YZ -0.00096 -0.00049 0.00198 0.00201 -0.00132 141 19 O 1S 0.00161 0.00800 0.00099 0.01124 0.00725 142 2S -0.00408 -0.02060 -0.00589 -0.02518 -0.01492 143 2PX 0.01288 0.06403 0.12383 -0.00182 -0.02323 144 2PY 0.00885 0.01287 0.03426 0.01430 0.03434 145 2PZ 0.02082 0.05217 0.13128 -0.06394 -0.11720 146 3S -0.00065 -0.03250 0.00358 -0.05215 -0.03218 147 3PX 0.00860 0.05656 0.09829 -0.01060 -0.03135 148 3PY 0.00510 0.00786 0.02122 0.00658 0.02009 149 3PZ 0.01492 0.04856 0.10795 -0.05251 -0.08469 150 4XX 0.00022 0.00535 0.00405 0.00088 -0.00049 151 4YY -0.00036 -0.00056 -0.00325 0.00015 -0.00212 152 4ZZ -0.00039 -0.00300 -0.00390 0.00490 0.00625 153 4XY -0.00046 0.00115 -0.00318 0.00129 0.00065 154 4XZ -0.00001 0.00171 0.00188 -0.00491 -0.00411 155 4YZ -0.00096 0.00049 -0.00198 -0.00201 0.00132 156 20 C 1S 0.00033 -0.00127 0.00095 -0.00640 -0.00610 157 2S -0.00056 0.00250 -0.00189 0.01541 0.01494 158 2PX 0.00624 -0.00525 -0.03557 -0.02378 -0.04145 159 2PY 0.00076 0.00494 -0.00678 0.00702 -0.00542 160 2PZ 0.00037 0.00590 -0.02529 0.01456 0.01429 161 3S -0.00114 -0.00402 -0.02483 0.03114 0.02963 162 3PX 0.00307 -0.00737 -0.03243 -0.01290 -0.01987 163 3PY 0.00150 -0.00321 -0.01794 0.01181 0.00734 164 3PZ 0.00113 0.00177 -0.02143 0.00641 0.00350 165 4XX -0.00104 -0.00398 -0.00782 0.00094 0.00366 166 4YY 0.00032 -0.00002 0.00013 0.00056 0.00073 167 4ZZ 0.00065 0.00291 0.00705 -0.00334 -0.00572 168 4XY 0.00033 0.00086 0.00259 -0.00174 -0.00256 169 4XZ 0.00006 -0.00022 -0.00116 0.00116 0.00167 170 4YZ 0.00012 0.00136 0.00381 -0.00005 0.00088 171 21 H 1S 0.00185 0.00316 0.00886 -0.00859 -0.01971 172 2S 0.00225 0.01187 0.02653 -0.02133 -0.03375 173 22 C 1S -0.00033 -0.00127 0.00095 -0.00640 -0.00610 174 2S 0.00056 0.00250 -0.00188 0.01541 0.01494 175 2PX -0.00624 -0.00525 -0.03557 -0.02379 -0.04145 176 2PY 0.00076 -0.00494 0.00677 -0.00702 0.00542 177 2PZ -0.00037 0.00591 -0.02529 0.01456 0.01428 178 3S 0.00114 -0.00402 -0.02482 0.03114 0.02963 179 3PX -0.00306 -0.00738 -0.03243 -0.01290 -0.01986 180 3PY 0.00150 0.00321 0.01792 -0.01181 -0.00733 181 3PZ -0.00113 0.00178 -0.02142 0.00640 0.00349 182 4XX 0.00104 -0.00398 -0.00782 0.00094 0.00366 183 4YY -0.00032 -0.00002 0.00013 0.00056 0.00073 184 4ZZ -0.00065 0.00291 0.00705 -0.00334 -0.00572 185 4XY 0.00033 -0.00086 -0.00259 0.00174 0.00256 186 4XZ -0.00006 -0.00022 -0.00116 0.00116 0.00167 187 4YZ 0.00012 -0.00136 -0.00382 0.00005 -0.00088 188 23 H 1S -0.00185 0.00315 0.00885 -0.00859 -0.01971 189 2S -0.00225 0.01187 0.02652 -0.02133 -0.03375 126 127 128 129 130 126 18 O 1S 2.07561 127 2S -0.17779 0.50274 128 2PX 0.00635 -0.01602 0.61890 129 2PY 0.03934 -0.07419 0.05185 0.66751 130 2PZ -0.01474 0.02196 0.12920 -0.00020 0.74390 131 3S -0.24634 0.59439 -0.01666 -0.21224 0.11214 132 3PX 0.00455 -0.01073 0.37207 0.06150 0.14985 133 3PY 0.02576 -0.04951 0.05986 0.42595 -0.00050 134 3PZ -0.01067 0.01634 0.13508 -0.00839 0.49387 135 4XX -0.01619 -0.00080 0.00624 -0.00495 0.00255 136 4YY -0.01262 -0.00842 0.00036 0.04101 0.00096 137 4ZZ -0.01277 -0.00781 -0.00492 -0.00627 -0.01861 138 4XY 0.00166 -0.00377 0.02715 0.00460 0.00501 139 4XZ 0.00340 -0.00727 -0.00843 -0.00122 0.00375 140 4YZ -0.00109 0.00217 0.00342 -0.00832 0.02954 141 19 O 1S 0.00077 -0.00160 0.00910 0.01112 -0.00309 142 2S -0.00160 0.00452 -0.01813 -0.02883 0.00328 143 2PX 0.00910 -0.01813 0.00973 -0.00654 0.01636 144 2PY -0.01112 0.02882 0.00657 0.13503 0.00429 145 2PZ -0.00309 0.00328 0.01636 -0.00428 -0.01313 146 3S -0.01101 0.02307 -0.07519 -0.06165 0.01885 147 3PX 0.01177 -0.02562 0.02101 -0.00493 0.01558 148 3PY -0.00498 0.01321 0.01230 0.10395 0.00628 149 3PZ -0.00396 0.00691 0.01001 -0.00411 -0.01053 150 4XX 0.00000 0.00009 0.00255 -0.00359 -0.00262 151 4YY 0.00031 -0.00108 -0.00115 0.00255 -0.00063 152 4ZZ -0.00004 0.00051 0.00203 -0.00079 -0.00134 153 4XY -0.00099 0.00234 -0.00159 0.00245 -0.00155 154 4XZ -0.00039 0.00093 0.00036 0.00260 0.00269 155 4YZ 0.00056 -0.00137 -0.00055 -0.00314 0.00084 156 20 C 1S -0.00167 0.00707 0.00948 0.02371 0.00043 157 2S 0.00506 -0.01595 -0.02371 -0.05641 -0.00377 158 2PX -0.00606 0.01455 -0.05405 0.02194 -0.05070 159 2PY -0.00188 0.01746 0.04110 0.05732 -0.04293 160 2PZ 0.00720 -0.01528 -0.03137 -0.01759 -0.05474 161 3S -0.02204 0.04462 -0.03901 -0.12849 -0.01855 162 3PX 0.00010 -0.00142 -0.06129 -0.02257 -0.06053 163 3PY 0.00839 -0.01356 0.00426 0.07208 -0.04181 164 3PZ -0.00190 0.00723 -0.00347 0.02405 -0.03842 165 4XX 0.00001 0.00037 -0.00316 -0.00010 -0.00257 166 4YY -0.00112 0.00166 0.00309 0.00537 -0.00238 167 4ZZ -0.00027 0.00067 0.00288 -0.00049 0.00310 168 4XY -0.00006 -0.00010 0.00582 0.00299 -0.00420 169 4XZ -0.00024 0.00049 0.00024 0.00140 -0.00090 170 4YZ 0.00031 -0.00054 -0.00542 -0.00363 0.00347 171 21 H 1S -0.00279 0.00879 0.02792 0.02037 -0.00863 172 2S -0.00197 0.00719 0.05716 0.04582 0.00700 173 22 C 1S 0.00575 -0.01014 -0.05526 -0.02649 0.03854 174 2S -0.00817 0.01260 0.11974 0.05513 -0.07485 175 2PX 0.02660 -0.06256 -0.16220 -0.08197 0.18836 176 2PY 0.00953 -0.03255 -0.10593 -0.03446 0.07733 177 2PZ -0.02436 0.05495 0.18093 0.07954 -0.08636 178 3S 0.03492 -0.08913 0.03541 0.06760 -0.08962 179 3PX -0.00476 0.01373 -0.03147 0.02145 0.07250 180 3PY 0.01020 -0.02120 -0.01152 0.04808 0.03328 181 3PZ 0.00952 -0.02437 0.03241 0.00630 -0.03092 182 4XX -0.00322 0.00839 -0.00944 0.01046 -0.02940 183 4YY 0.00182 -0.00409 -0.00918 -0.01653 0.00565 184 4ZZ -0.00090 0.00235 0.01398 0.00638 0.02477 185 4XY -0.00470 0.01079 0.00448 -0.01261 -0.01651 186 4XZ 0.00505 -0.01161 -0.02005 -0.01476 0.00340 187 4YZ 0.00413 -0.00922 -0.01220 0.00926 0.00084 188 23 H 1S 0.01282 -0.02690 -0.01030 0.02051 0.05198 189 2S 0.01379 -0.02820 -0.00389 0.02783 0.09370 131 132 133 134 135 131 3S 0.76069 132 3PX -0.01067 0.23553 133 3PY -0.13518 0.05354 0.27450 134 3PZ 0.07655 0.12925 -0.00432 0.33564 135 4XX -0.00067 0.00334 -0.00251 0.00185 0.00074 136 4YY -0.01783 0.00225 0.02579 -0.00021 -0.00028 137 4ZZ -0.01080 -0.00471 -0.00415 -0.01188 0.00002 138 4XY -0.00352 0.01606 0.00408 0.00536 0.00009 139 4XZ -0.00701 -0.00439 -0.00133 0.00179 -0.00011 140 4YZ 0.00677 0.00422 -0.00517 0.01899 0.00027 141 19 O 1S -0.01101 0.01177 0.00498 -0.00396 0.00000 142 2S 0.02307 -0.02563 -0.01321 0.00691 0.00009 143 2PX -0.07521 0.02101 -0.01229 0.01000 0.00255 144 2PY 0.06164 0.00496 0.10395 0.00412 0.00359 145 2PZ 0.01883 0.01558 -0.00627 -0.01052 -0.00261 146 3S 0.06981 -0.06313 -0.03228 0.01403 0.00030 147 3PX -0.06316 0.02452 -0.00922 0.01262 0.00108 148 3PY 0.03227 0.00923 0.07744 0.00649 0.00177 149 3PZ 0.01401 0.01262 -0.00649 -0.00575 -0.00182 150 4XX 0.00030 0.00108 -0.00177 -0.00182 0.00036 151 4YY -0.00505 -0.00019 0.00042 -0.00090 -0.00033 152 4ZZ 0.00033 0.00127 -0.00037 -0.00048 0.00001 153 4XY 0.00364 -0.00128 0.00200 -0.00105 0.00004 154 4XZ 0.00163 0.00074 0.00161 0.00200 -0.00003 155 4YZ -0.00165 -0.00027 -0.00232 0.00130 -0.00004 156 20 C 1S -0.00448 0.00713 0.01439 0.00260 0.00035 157 2S -0.00280 -0.01771 -0.03754 -0.00728 -0.00011 158 2PX 0.04409 -0.04781 0.02403 -0.05536 0.00296 159 2PY -0.02609 0.02586 0.04145 -0.03221 0.00359 160 2PZ -0.04174 -0.03640 -0.00842 -0.04923 0.00422 161 3S 0.08733 -0.03136 -0.08186 -0.02234 0.00069 162 3PX 0.00887 -0.05161 -0.00997 -0.05507 0.00177 163 3PY -0.03794 -0.00043 0.05022 -0.03132 0.00133 164 3PZ -0.00345 -0.01115 0.01958 -0.03403 0.00260 165 4XX -0.00164 -0.00260 -0.00019 -0.00153 -0.00003 166 4YY 0.00285 0.00146 0.00403 -0.00135 0.00007 167 4ZZ -0.00036 0.00278 -0.00066 0.00229 -0.00004 168 4XY -0.00068 0.00413 0.00134 -0.00166 -0.00054 169 4XZ 0.00291 0.00006 0.00124 -0.00035 -0.00008 170 4YZ -0.00097 -0.00252 -0.00270 0.00313 -0.00008 171 21 H 1S 0.01002 0.02086 0.01408 -0.00677 -0.00019 172 2S -0.00121 0.04128 0.02973 0.00661 0.00011 173 22 C 1S 0.00859 -0.02442 -0.02158 0.01944 -0.00264 174 2S -0.01457 0.05738 0.04411 -0.03657 0.00396 175 2PX -0.03690 -0.09467 -0.05063 0.09280 0.00732 176 2PY 0.02898 -0.05562 -0.03049 0.04358 -0.00643 177 2PZ 0.05866 0.08461 0.06484 -0.06404 0.00497 178 3S -0.13466 0.00259 0.05257 -0.05650 0.00520 179 3PX 0.02486 -0.02167 0.01953 0.03125 0.00493 180 3PY -0.01207 0.00067 0.02863 0.02423 -0.00303 181 3PZ -0.02984 0.00691 0.00931 -0.02964 0.00340 182 4XX 0.00468 -0.00783 0.00632 -0.02040 -0.00032 183 4YY -0.00025 -0.00558 -0.01096 0.00316 -0.00004 184 4ZZ 0.00267 0.01124 0.00436 0.01746 0.00019 185 4XY 0.01469 -0.00028 -0.00711 -0.01091 0.00022 186 4XZ -0.00972 -0.01187 -0.01042 0.00064 -0.00006 187 4YZ -0.01448 -0.00699 0.00564 -0.00083 0.00013 188 23 H 1S -0.06287 0.00199 0.01345 0.04014 0.00263 189 2S -0.05496 0.01334 0.01587 0.06766 0.00065 136 137 138 139 140 136 4YY 0.00293 137 4ZZ -0.00029 0.00115 138 4XY 0.00013 -0.00025 0.00154 139 4XZ 0.00005 -0.00011 -0.00035 0.00055 140 4YZ -0.00043 -0.00061 -0.00006 0.00011 0.00156 141 19 O 1S 0.00031 -0.00004 0.00099 -0.00039 -0.00056 142 2S -0.00108 0.00051 -0.00234 0.00093 0.00137 143 2PX -0.00115 0.00203 0.00159 0.00036 0.00055 144 2PY -0.00255 0.00079 0.00245 -0.00261 -0.00314 145 2PZ -0.00063 -0.00134 0.00155 0.00269 -0.00084 146 3S -0.00505 0.00033 -0.00364 0.00163 0.00165 147 3PX -0.00019 0.00127 0.00128 0.00074 0.00027 148 3PY -0.00042 0.00037 0.00200 -0.00161 -0.00232 149 3PZ -0.00090 -0.00048 0.00105 0.00200 -0.00130 150 4XX -0.00033 0.00001 -0.00004 -0.00003 0.00004 151 4YY 0.00088 -0.00023 -0.00016 0.00012 0.00005 152 4ZZ -0.00023 0.00030 0.00004 -0.00017 -0.00001 153 4XY 0.00016 -0.00004 -0.00043 -0.00001 0.00006 154 4XZ 0.00012 -0.00017 0.00001 0.00010 -0.00001 155 4YZ -0.00005 0.00001 0.00006 0.00001 -0.00017 156 20 C 1S 0.00145 0.00100 -0.00095 0.00014 0.00075 157 2S -0.00240 -0.00105 0.00216 -0.00039 -0.00153 158 2PX 0.00041 -0.00402 -0.00302 0.00122 0.00079 159 2PY 0.00269 0.00273 -0.00611 0.00119 0.00423 160 2PZ 0.00110 -0.00165 -0.00029 -0.00038 0.00014 161 3S -0.00732 -0.00196 -0.00006 -0.00026 0.00025 162 3PX -0.00045 -0.00144 -0.00314 0.00114 0.00006 163 3PY 0.00374 0.00125 -0.00169 -0.00043 -0.00031 164 3PZ 0.00171 -0.00161 -0.00009 -0.00069 -0.00022 165 4XX 0.00023 0.00020 -0.00042 0.00002 0.00011 166 4YY 0.00005 -0.00008 0.00039 -0.00029 -0.00036 167 4ZZ -0.00002 0.00005 -0.00016 0.00022 0.00031 168 4XY 0.00036 0.00011 0.00033 0.00000 -0.00040 169 4XZ -0.00014 0.00004 0.00011 -0.00009 -0.00015 170 4YZ -0.00034 0.00041 -0.00019 -0.00008 0.00004 171 21 H 1S 0.00068 -0.00004 -0.00091 0.00087 0.00058 172 2S 0.00223 -0.00076 0.00028 0.00097 0.00074 173 22 C 1S -0.00114 -0.00133 -0.00424 0.00528 0.00346 174 2S 0.00121 0.00154 0.00849 -0.00877 -0.00613 175 2PX -0.00361 -0.00647 -0.00830 0.00426 0.01220 176 2PY -0.00068 -0.00547 0.00376 0.00366 -0.00314 177 2PZ 0.00434 -0.00851 0.00941 -0.00104 -0.00307 178 3S 0.00233 0.00370 0.00425 -0.00578 -0.00522 179 3PX 0.00108 -0.00568 -0.00179 0.00025 0.00470 180 3PY 0.00265 -0.00102 0.00214 0.00086 -0.00169 181 3PZ 0.00113 -0.00309 0.00152 0.00111 0.00029 182 4XX 0.00061 0.00039 -0.00057 0.00006 -0.00114 183 4YY -0.00085 0.00003 -0.00024 0.00022 0.00030 184 4ZZ 0.00032 -0.00048 0.00030 -0.00002 0.00107 185 4XY -0.00094 0.00014 0.00006 -0.00024 -0.00033 186 4XZ -0.00074 0.00023 -0.00079 0.00065 0.00029 187 4YZ 0.00074 0.00017 -0.00053 0.00001 0.00010 188 23 H 1S 0.00078 0.00410 -0.00297 -0.00342 0.00327 189 2S 0.00208 0.00237 -0.00282 -0.00108 0.00477 141 142 143 144 145 141 19 O 1S 2.07561 142 2S -0.17780 0.50274 143 2PX 0.00635 -0.01601 0.61890 144 2PY -0.03934 0.07419 -0.05187 0.66751 145 2PZ -0.01475 0.02198 0.12920 0.00016 0.74388 146 3S -0.24636 0.59442 -0.01665 0.21221 0.11222 147 3PX 0.00454 -0.01073 0.37209 -0.06151 0.14985 148 3PY -0.02576 0.04950 -0.05987 0.42596 0.00046 149 3PZ -0.01068 0.01635 0.13507 0.00835 0.49384 150 4XX -0.01619 -0.00080 0.00624 0.00495 0.00255 151 4YY -0.01262 -0.00841 0.00036 -0.04101 0.00096 152 4ZZ -0.01277 -0.00781 -0.00492 0.00627 -0.01862 153 4XY -0.00166 0.00377 -0.02715 0.00460 -0.00501 154 4XZ 0.00340 -0.00727 -0.00844 0.00122 0.00375 155 4YZ 0.00109 -0.00217 -0.00342 -0.00833 -0.02953 156 20 C 1S 0.00575 -0.01014 -0.05525 0.02650 0.03855 157 2S -0.00817 0.01260 0.11974 -0.05514 -0.07487 158 2PX 0.02659 -0.06255 -0.16216 0.08197 0.18839 159 2PY -0.00953 0.03255 0.10593 -0.03446 -0.07735 160 2PZ -0.02436 0.05495 0.18093 -0.07955 -0.08640 161 3S 0.03492 -0.08914 0.03540 -0.06759 -0.08965 162 3PX -0.00476 0.01373 -0.03146 -0.02145 0.07253 163 3PY -0.01020 0.02120 0.01151 0.04808 -0.03329 164 3PZ 0.00953 -0.02438 0.03240 -0.00629 -0.03093 165 4XX -0.00322 0.00839 -0.00945 -0.01046 -0.02940 166 4YY 0.00182 -0.00409 -0.00918 0.01653 0.00565 167 4ZZ -0.00090 0.00235 0.01399 -0.00639 0.02477 168 4XY 0.00469 -0.01079 -0.00448 -0.01261 0.01651 169 4XZ 0.00505 -0.01161 -0.02005 0.01476 0.00341 170 4YZ -0.00413 0.00922 0.01220 0.00927 -0.00084 171 21 H 1S 0.01282 -0.02690 -0.01028 -0.02051 0.05199 172 2S 0.01379 -0.02820 -0.00387 -0.02784 0.09373 173 22 C 1S -0.00167 0.00707 0.00948 -0.02372 0.00043 174 2S 0.00506 -0.01595 -0.02371 0.05642 -0.00377 175 2PX -0.00606 0.01454 -0.05406 -0.02194 -0.05069 176 2PY 0.00187 -0.01745 -0.04110 0.05732 0.04292 177 2PZ 0.00720 -0.01528 -0.03137 0.01760 -0.05473 178 3S -0.02204 0.04462 -0.03900 0.12851 -0.01853 179 3PX 0.00010 -0.00143 -0.06131 0.02259 -0.06052 180 3PY -0.00840 0.01357 -0.00425 0.07207 0.04181 181 3PZ -0.00190 0.00722 -0.00346 -0.02405 -0.03841 182 4XX 0.00001 0.00037 -0.00316 0.00010 -0.00257 183 4YY -0.00112 0.00166 0.00309 -0.00537 -0.00238 184 4ZZ -0.00027 0.00067 0.00288 0.00049 0.00310 185 4XY 0.00006 0.00010 -0.00582 0.00299 0.00420 186 4XZ -0.00024 0.00049 0.00024 -0.00140 -0.00091 187 4YZ -0.00031 0.00054 0.00542 -0.00364 -0.00347 188 23 H 1S -0.00279 0.00879 0.02792 -0.02038 -0.00864 189 2S -0.00197 0.00720 0.05717 -0.04584 0.00700 146 147 148 149 150 146 3S 0.76074 147 3PX -0.01066 0.23555 148 3PY 0.13516 -0.05355 0.27451 149 3PZ 0.07660 0.12924 0.00429 0.33562 150 4XX -0.00067 0.00334 0.00251 0.00185 0.00074 151 4YY -0.01783 0.00225 -0.02579 -0.00021 -0.00028 152 4ZZ -0.01080 -0.00471 0.00415 -0.01189 0.00002 153 4XY 0.00352 -0.01606 0.00407 -0.00536 -0.00009 154 4XZ -0.00700 -0.00439 0.00133 0.00178 -0.00011 155 4YZ -0.00677 -0.00422 -0.00517 -0.01899 -0.00027 156 20 C 1S 0.00859 -0.02442 0.02158 0.01945 -0.00264 157 2S -0.01458 0.05738 -0.04411 -0.03658 0.00396 158 2PX -0.03690 -0.09465 0.05062 0.09282 0.00732 159 2PY -0.02899 0.05562 -0.03049 -0.04358 0.00643 160 2PZ 0.05864 0.08461 -0.06485 -0.06406 0.00497 161 3S -0.13469 0.00257 -0.05256 -0.05652 0.00520 162 3PX 0.02486 -0.02166 -0.01954 0.03127 0.00493 163 3PY 0.01206 -0.00068 0.02863 -0.02424 0.00303 164 3PZ -0.02987 0.00691 -0.00930 -0.02964 0.00340 165 4XX 0.00467 -0.00784 -0.00632 -0.02040 -0.00032 166 4YY -0.00025 -0.00558 0.01096 0.00316 -0.00004 167 4ZZ 0.00268 0.01125 -0.00437 0.01746 0.00019 168 4XY -0.01468 0.00028 -0.00711 0.01091 -0.00022 169 4XZ -0.00972 -0.01186 0.01042 0.00065 -0.00006 170 4YZ 0.01448 0.00699 0.00564 0.00083 -0.00013 171 21 H 1S -0.06286 0.00200 -0.01345 0.04015 0.00262 172 2S -0.05493 0.01336 -0.01588 0.06768 0.00065 173 22 C 1S -0.00448 0.00713 -0.01440 0.00259 0.00035 174 2S -0.00280 -0.01771 0.03755 -0.00728 -0.00011 175 2PX 0.04408 -0.04782 -0.02403 -0.05534 0.00296 176 2PY 0.02609 -0.02587 0.04145 0.03220 -0.00359 177 2PZ -0.04176 -0.03640 0.00843 -0.04922 0.00422 178 3S 0.08732 -0.03135 0.08187 -0.02232 0.00069 179 3PX 0.00885 -0.05162 0.00998 -0.05506 0.00177 180 3PY 0.03795 0.00043 0.05021 0.03131 -0.00133 181 3PZ -0.00346 -0.01115 -0.01958 -0.03402 0.00260 182 4XX -0.00164 -0.00260 0.00019 -0.00153 -0.00003 183 4YY 0.00285 0.00146 -0.00403 -0.00135 0.00007 184 4ZZ -0.00035 0.00278 0.00066 0.00229 -0.00004 185 4XY 0.00067 -0.00413 0.00134 0.00166 0.00054 186 4XZ 0.00291 0.00006 -0.00124 -0.00035 -0.00008 187 4YZ 0.00097 0.00252 -0.00270 -0.00313 0.00008 188 23 H 1S 0.01003 0.02086 -0.01409 -0.00677 -0.00019 189 2S -0.00120 0.04129 -0.02975 0.00660 0.00011 151 152 153 154 155 151 4YY 0.00293 152 4ZZ -0.00029 0.00115 153 4XY -0.00013 0.00025 0.00154 154 4XZ 0.00005 -0.00011 0.00035 0.00055 155 4YZ 0.00043 0.00061 -0.00006 -0.00011 0.00156 156 20 C 1S -0.00114 -0.00134 0.00424 0.00528 -0.00346 157 2S 0.00121 0.00154 -0.00848 -0.00877 0.00613 158 2PX -0.00361 -0.00647 0.00830 0.00426 -0.01220 159 2PY 0.00068 0.00547 0.00376 -0.00366 -0.00314 160 2PZ 0.00434 -0.00850 -0.00941 -0.00104 0.00308 161 3S 0.00233 0.00370 -0.00425 -0.00578 0.00522 162 3PX 0.00108 -0.00568 0.00179 0.00025 -0.00470 163 3PY -0.00265 0.00102 0.00214 -0.00086 -0.00169 164 3PZ 0.00113 -0.00309 -0.00152 0.00111 -0.00029 165 4XX 0.00061 0.00039 0.00057 0.00006 0.00114 166 4YY -0.00085 0.00003 0.00024 0.00022 -0.00030 167 4ZZ 0.00032 -0.00048 -0.00030 -0.00002 -0.00107 168 4XY 0.00094 -0.00014 0.00006 0.00024 -0.00033 169 4XZ -0.00074 0.00023 0.00079 0.00065 -0.00029 170 4YZ -0.00074 -0.00017 -0.00053 -0.00001 0.00010 171 21 H 1S 0.00078 0.00410 0.00297 -0.00342 -0.00327 172 2S 0.00208 0.00237 0.00282 -0.00108 -0.00477 173 22 C 1S 0.00145 0.00100 0.00095 0.00014 -0.00075 174 2S -0.00240 -0.00105 -0.00216 -0.00039 0.00153 175 2PX 0.00041 -0.00402 0.00302 0.00122 -0.00079 176 2PY -0.00269 -0.00273 -0.00611 -0.00119 0.00423 177 2PZ 0.00110 -0.00165 0.00029 -0.00038 -0.00014 178 3S -0.00732 -0.00196 0.00006 -0.00026 -0.00025 179 3PX -0.00045 -0.00144 0.00314 0.00114 -0.00006 180 3PY -0.00374 -0.00125 -0.00169 0.00043 -0.00031 181 3PZ 0.00171 -0.00161 0.00009 -0.00069 0.00022 182 4XX 0.00023 0.00020 0.00042 0.00002 -0.00011 183 4YY 0.00005 -0.00008 -0.00039 -0.00029 0.00036 184 4ZZ -0.00002 0.00005 0.00015 0.00022 -0.00031 185 4XY -0.00036 -0.00011 0.00033 0.00000 -0.00040 186 4XZ -0.00014 0.00004 -0.00011 -0.00009 0.00015 187 4YZ 0.00034 -0.00041 -0.00019 0.00008 0.00004 188 23 H 1S 0.00068 -0.00004 0.00091 0.00086 -0.00058 189 2S 0.00223 -0.00076 -0.00028 0.00097 -0.00074 156 157 158 159 160 156 20 C 1S 2.05261 157 2S -0.06334 0.33256 158 2PX -0.01175 0.01998 0.35372 159 2PY 0.00634 -0.01501 0.03630 0.42804 160 2PZ 0.01404 -0.02170 0.01905 -0.02886 0.37249 161 3S -0.17198 0.27274 0.08758 0.01081 -0.02660 162 3PX -0.02120 0.04292 0.18180 0.03494 0.08694 163 3PY 0.00657 -0.00325 0.04957 0.11867 0.01996 164 3PZ 0.00675 -0.02185 0.07207 0.00935 0.15200 165 4XX -0.01239 -0.01159 -0.01052 0.00767 0.01099 166 4YY -0.01714 -0.00125 0.00616 -0.01253 -0.00529 167 4ZZ -0.01510 -0.00555 0.00141 0.01278 -0.00455 168 4XY -0.00069 0.00120 0.00172 -0.00375 -0.01206 169 4XZ 0.00382 -0.00899 0.00965 -0.01029 -0.00676 170 4YZ 0.00389 -0.00798 -0.01323 -0.00743 0.00865 171 21 H 1S -0.06712 0.13219 0.07495 0.16956 -0.18398 172 2S -0.01673 0.03913 0.03834 0.14224 -0.16122 173 22 C 1S 0.01932 -0.04074 -0.01093 0.08149 -0.00945 174 2S -0.04074 0.07597 0.02249 -0.16745 0.01923 175 2PX -0.01094 0.02249 0.16292 0.01403 0.10687 176 2PY -0.08149 0.16744 -0.01403 -0.32253 -0.03101 177 2PZ -0.00945 0.01923 0.10690 0.03103 0.12972 178 3S 0.00368 0.02478 0.04729 -0.13774 0.06412 179 3PX -0.00177 0.00270 0.10792 0.01350 0.06752 180 3PY -0.00213 0.01918 -0.01646 -0.09537 -0.01933 181 3PZ -0.00504 0.01675 0.06607 0.03742 0.08652 182 4XX 0.00306 -0.00698 0.00153 0.01249 0.00060 183 4YY -0.00652 0.01196 -0.00050 -0.00768 0.00132 184 4ZZ 0.00376 -0.00871 -0.00354 0.01074 -0.00492 185 4XY -0.00011 0.00072 0.01306 0.00508 0.00442 186 4XZ -0.00126 0.00299 -0.00134 -0.00510 -0.00098 187 4YZ 0.00093 -0.00176 0.00411 -0.00039 0.01358 188 23 H 1S 0.01685 -0.03778 -0.01256 0.04264 -0.00218 189 2S 0.02111 -0.04292 -0.02474 0.07154 0.00607 161 162 163 164 165 161 3S 0.29975 162 3PX 0.06707 0.12476 163 3PY -0.00400 0.03311 0.05431 164 3PZ 0.00051 0.06145 0.02262 0.08171 165 4XX -0.00903 -0.00247 0.00219 0.00351 0.00257 166 4YY -0.00021 -0.00008 -0.00157 -0.00049 -0.00066 167 4ZZ -0.00500 0.00044 0.00161 -0.00234 -0.00051 168 4XY 0.00207 -0.00129 -0.00261 -0.00469 -0.00076 169 4XZ -0.00357 0.00042 -0.00122 0.00012 -0.00029 170 4YZ -0.01236 -0.00582 -0.00152 0.00033 0.00050 171 21 H 1S 0.13428 0.02269 0.03640 -0.06121 -0.00934 172 2S 0.04263 -0.00484 0.02192 -0.05495 -0.00724 173 22 C 1S 0.00367 -0.00176 0.00213 -0.00504 0.00306 174 2S 0.02478 0.00269 -0.01918 0.01675 -0.00698 175 2PX 0.04728 0.10792 0.01647 0.06604 0.00153 176 2PY 0.13773 -0.01351 -0.09538 -0.03740 -0.01249 177 2PZ 0.06413 0.06754 0.01935 0.08652 0.00060 178 3S -0.03679 0.02455 0.00690 0.03435 -0.00353 179 3PX 0.02456 0.06259 0.01792 0.05314 0.00135 180 3PY -0.00690 -0.01792 -0.01861 -0.01741 -0.00402 181 3PZ 0.03436 0.05316 0.01742 0.04910 0.00175 182 4XX -0.00353 0.00135 0.00402 0.00175 0.00068 183 4YY 0.01095 0.00199 -0.00317 -0.00132 -0.00030 184 4ZZ -0.00908 -0.00425 0.00188 -0.00196 0.00019 185 4XY 0.00648 0.00819 0.00235 0.00436 -0.00013 186 4XZ 0.00359 0.00003 -0.00294 -0.00229 -0.00006 187 4YZ -0.00473 0.00509 0.00302 0.00620 0.00048 188 23 H 1S -0.07011 -0.00642 0.02493 -0.00022 0.00263 189 2S -0.06765 -0.00799 0.02647 -0.00150 0.00349 166 167 168 169 170 166 4YY 0.00122 167 4ZZ -0.00036 0.00177 168 4XY 0.00008 0.00055 0.00157 169 4XZ 0.00086 -0.00049 0.00038 0.00159 170 4YZ -0.00003 0.00000 -0.00056 -0.00008 0.00181 171 21 H 1S -0.00167 0.00676 0.00633 -0.00354 -0.01346 172 2S -0.00147 0.00845 0.00604 -0.00266 -0.01024 173 22 C 1S -0.00652 0.00376 0.00011 -0.00126 -0.00093 174 2S 0.01196 -0.00872 -0.00072 0.00299 0.00176 175 2PX -0.00050 -0.00354 -0.01305 -0.00134 -0.00411 176 2PY 0.00768 -0.01074 0.00508 0.00510 -0.00039 177 2PZ 0.00132 -0.00492 -0.00442 -0.00098 -0.01358 178 3S 0.01095 -0.00908 -0.00647 0.00359 0.00473 179 3PX 0.00199 -0.00425 -0.00819 0.00003 -0.00509 180 3PY 0.00317 -0.00188 0.00235 0.00294 0.00302 181 3PZ -0.00132 -0.00196 -0.00436 -0.00229 -0.00620 182 4XX -0.00030 0.00019 0.00013 -0.00006 -0.00048 183 4YY -0.00012 -0.00030 -0.00009 -0.00025 0.00008 184 4ZZ -0.00031 0.00079 0.00000 -0.00011 0.00019 185 4XY 0.00009 0.00000 0.00003 0.00031 -0.00058 186 4XZ -0.00025 -0.00011 -0.00031 0.00001 0.00019 187 4YZ -0.00008 -0.00019 -0.00058 -0.00019 0.00061 188 23 H 1S 0.00051 0.00228 -0.00243 -0.00114 0.00701 189 2S -0.00296 0.00487 -0.00041 -0.00217 0.00665 171 172 173 174 175 171 21 H 1S 0.21512 172 2S 0.15898 0.14254 173 22 C 1S 0.01686 0.02111 2.05261 174 2S -0.03779 -0.04292 -0.06335 0.33257 175 2PX -0.01256 -0.02474 -0.01176 0.01998 0.35371 176 2PY -0.04264 -0.07154 -0.00634 0.01501 -0.03630 177 2PZ -0.00218 0.00607 0.01404 -0.02170 0.01906 178 3S -0.07012 -0.06765 -0.17198 0.27274 0.08758 179 3PX -0.00642 -0.00799 -0.02120 0.04291 0.18178 180 3PY -0.02494 -0.02647 -0.00657 0.00325 -0.04955 181 3PZ -0.00021 -0.00149 0.00675 -0.02185 0.07209 182 4XX 0.00263 0.00349 -0.01239 -0.01159 -0.01053 183 4YY 0.00051 -0.00296 -0.01714 -0.00125 0.00616 184 4ZZ 0.00228 0.00487 -0.01510 -0.00556 0.00141 185 4XY 0.00243 0.00041 0.00069 -0.00120 -0.00172 186 4XZ -0.00114 -0.00216 0.00382 -0.00899 0.00965 187 4YZ -0.00701 -0.00665 -0.00389 0.00798 0.01323 188 23 H 1S -0.00991 -0.00501 -0.06712 0.13219 0.07498 189 2S -0.00501 -0.00014 -0.01673 0.03913 0.03836 176 177 178 179 180 176 2PY 0.42805 177 2PZ 0.02886 0.37249 178 3S -0.01080 -0.02659 0.29973 179 3PX -0.03493 0.08695 0.06707 0.12474 180 3PY 0.11866 -0.01996 0.00401 -0.03310 0.05430 181 3PZ -0.00936 0.15203 0.00051 0.06147 -0.02262 182 4XX -0.00768 0.01099 -0.00903 -0.00247 -0.00219 183 4YY 0.01253 -0.00529 -0.00021 -0.00008 0.00157 184 4ZZ -0.01278 -0.00454 -0.00500 0.00044 -0.00161 185 4XY -0.00375 0.01206 -0.00208 0.00129 -0.00261 186 4XZ 0.01029 -0.00675 -0.00357 0.00042 0.00122 187 4YZ -0.00743 -0.00864 0.01236 0.00582 -0.00152 188 23 H 1S -0.16958 -0.18396 0.13428 0.02269 -0.03640 189 2S -0.14225 -0.16121 0.04263 -0.00485 -0.02193 181 182 183 184 185 181 3PZ 0.08174 182 4XX 0.00351 0.00257 183 4YY -0.00049 -0.00066 0.00122 184 4ZZ -0.00234 -0.00051 -0.00036 0.00177 185 4XY 0.00470 0.00076 -0.00008 -0.00055 0.00157 186 4XZ 0.00012 -0.00029 0.00086 -0.00049 -0.00038 187 4YZ -0.00033 -0.00050 0.00004 0.00000 -0.00056 188 23 H 1S -0.06120 -0.00934 -0.00167 0.00675 -0.00634 189 2S -0.05495 -0.00724 -0.00147 0.00844 -0.00604 186 187 188 189 186 4XZ 0.00159 187 4YZ 0.00008 0.00181 188 23 H 1S -0.00355 0.01345 0.21512 189 2S -0.00266 0.01024 0.15897 0.14253 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05494 2 2S -0.01338 0.32600 3 2PX 0.00000 0.00000 0.34895 4 2PY 0.00000 0.00000 0.00000 0.41140 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39185 6 3S -0.03626 0.23449 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11484 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07561 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09432 10 4XX -0.00092 -0.00901 0.00000 0.00000 0.00000 11 4YY -0.00146 0.00117 0.00000 0.00000 0.00000 12 4ZZ -0.00109 -0.00530 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00197 0.03104 0.00169 0.09662 0.00025 17 2S -0.00122 0.01265 0.00088 0.06397 -0.00001 18 3 C 1S 0.00000 -0.00055 -0.00010 -0.00069 -0.00217 19 2S -0.00060 0.01175 0.00159 0.00980 0.03225 20 2PX -0.00008 0.00109 0.01558 -0.00035 0.01190 21 2PY -0.00064 0.00958 0.00035 -0.00036 0.02711 22 2PZ -0.00230 0.03309 0.00939 0.02654 0.03730 23 3S 0.00057 0.00549 0.00072 0.01081 0.01332 24 3PX 0.00019 -0.00087 0.02581 -0.00098 0.00536 25 3PY -0.00040 0.00362 -0.00025 0.00130 0.01498 26 3PZ -0.00061 0.01568 0.00447 0.00875 0.00074 27 4XX 0.00001 -0.00036 0.00004 -0.00019 -0.00062 28 4YY 0.00001 -0.00045 -0.00002 -0.00027 -0.00070 29 4ZZ -0.00012 0.00170 0.00041 0.00200 -0.00077 30 4XY -0.00001 0.00010 0.00035 0.00000 0.00029 31 4XZ -0.00002 0.00017 0.00110 0.00021 0.00021 32 4YZ -0.00014 0.00145 0.00028 -0.00003 0.00176 33 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 2S 0.00000 -0.00009 0.00000 -0.00024 -0.00016 35 2PX 0.00000 -0.00002 -0.00004 -0.00002 -0.00002 36 2PY 0.00000 -0.00030 0.00000 -0.00052 -0.00036 37 2PZ 0.00000 -0.00005 -0.00001 -0.00005 -0.00005 38 3S -0.00001 -0.00108 -0.00004 -0.00519 0.00148 39 3PX 0.00000 -0.00010 -0.00102 0.00000 0.00004 40 3PY 0.00010 -0.00226 -0.00028 -0.00558 0.00101 41 3PZ -0.00009 0.00033 -0.00020 0.00027 0.00049 42 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 43 4YY 0.00000 0.00002 0.00001 0.00006 0.00003 44 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 45 4XY 0.00000 0.00000 0.00002 0.00000 0.00001 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00003 0.00001 0.00008 0.00003 48 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 -0.00002 0.00000 -0.00006 0.00000 50 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 51 2PY 0.00000 -0.00006 0.00000 -0.00019 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 53 3S 0.00007 -0.00081 0.00000 -0.00121 0.00000 54 3PX 0.00000 0.00000 -0.00162 0.00000 0.00000 55 3PY 0.00010 -0.00055 0.00000 0.00107 0.00000 56 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00080 57 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 58 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 59 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00002 0.00000 0.00006 0.00000 65 7 C 1S 0.00000 -0.00020 -0.00048 -0.00024 -0.00060 66 2S -0.00020 0.00515 0.00949 0.00422 0.01170 67 2PX -0.00064 0.01324 0.00745 0.00781 0.02214 68 2PY -0.00019 0.00379 0.00741 -0.00061 0.00603 69 2PZ -0.00062 0.01221 0.01973 0.00705 0.00977 70 3S 0.00028 0.00640 0.00841 0.01038 0.01788 71 3PX -0.00067 0.01063 -0.00107 0.00493 0.01371 72 3PY -0.00022 0.00174 0.00521 0.00043 0.00355 73 3PZ -0.00061 0.01010 0.01286 0.00454 -0.00081 74 4XX -0.00001 0.00020 -0.00058 0.00027 0.00081 75 4YY 0.00000 -0.00018 -0.00015 -0.00006 -0.00016 76 4ZZ -0.00001 0.00030 0.00102 0.00026 -0.00066 77 4XY -0.00003 0.00045 0.00019 0.00003 0.00068 78 4XZ -0.00007 0.00120 0.00038 0.00065 0.00044 79 4YZ -0.00003 0.00043 0.00066 0.00003 0.00025 80 8 H 1S 0.00000 -0.00014 -0.00004 0.00000 -0.00050 81 2S 0.00018 -0.00270 0.00023 -0.00010 -0.00842 82 9 H 1S 0.00000 -0.00018 -0.00038 -0.00001 -0.00009 83 2S 0.00017 -0.00314 -0.00668 -0.00010 -0.00069 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 -0.00002 -0.00002 -0.00008 -0.00002 86 2PX 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 87 2PY 0.00000 -0.00011 -0.00011 -0.00027 -0.00006 88 2PZ 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 89 3S -0.00001 -0.00053 0.00050 -0.00351 -0.00080 90 3PX 0.00000 -0.00025 0.00003 -0.00004 -0.00033 91 3PY 0.00009 -0.00230 -0.00058 -0.00465 -0.00096 92 3PZ 0.00000 -0.00033 0.00000 -0.00042 0.00003 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00001 0.00000 0.00002 0.00001 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00001 0.00001 0.00001 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00008 0.00000 0.00015 0.00016 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00006 0.00021 0.00010 0.00001 103 13 H 1S 0.00000 -0.00021 -0.00005 0.00000 -0.00066 104 2S 0.00026 -0.00353 -0.00095 0.00000 -0.01002 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00013 -0.00001 0.00019 0.00034 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00002 0.00000 0.00000 113 3PX 0.00000 0.00001 0.00001 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00005 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 -0.00007 -0.00041 0.00000 0.00000 132 3PX 0.00000 -0.00021 -0.00135 -0.00002 -0.00006 133 3PY 0.00000 0.00000 0.00001 -0.00001 0.00000 134 3PZ 0.00000 -0.00002 -0.00019 0.00000 0.00006 135 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 -0.00024 -0.00001 -0.00053 0.00006 162 3PX 0.00001 -0.00037 -0.00015 -0.00023 -0.00034 163 3PY -0.00001 -0.00005 0.00030 -0.00029 0.00025 164 3PZ 0.00000 -0.00029 -0.00014 -0.00013 0.00002 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00001 0.00005 0.00004 0.00005 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 -0.00009 0.00020 0.00001 0.00006 175 2PX 0.00000 0.00003 0.00187 0.00027 0.00077 176 2PY 0.00000 -0.00002 0.00023 -0.00001 0.00006 177 2PZ 0.00000 0.00007 0.00122 0.00012 0.00032 178 3S 0.00014 -0.00004 0.00261 0.00094 -0.00004 179 3PX 0.00009 -0.00126 0.00615 0.00128 0.00484 180 3PY 0.00000 -0.00033 0.00210 0.00017 0.00095 181 3PZ 0.00002 0.00072 0.00580 0.00057 0.00028 182 4XX 0.00000 0.00003 0.00008 0.00002 0.00007 183 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 184 4ZZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 185 4XY 0.00000 0.00001 0.00002 0.00000 0.00001 186 4XZ 0.00000 0.00003 0.00011 0.00001 0.00003 187 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 188 23 H 1S 0.00000 -0.00002 -0.00004 0.00000 -0.00005 189 2S 0.00003 -0.00061 -0.00176 -0.00001 -0.00193 6 7 8 9 10 6 3S 0.29354 7 3PX 0.00000 0.13458 8 3PY 0.00000 0.00000 0.05435 9 3PZ 0.00000 0.00000 0.00000 0.08689 10 4XX -0.00634 0.00000 0.00000 0.00000 0.00127 11 4YY 0.00257 0.00000 0.00000 0.00000 -0.00013 12 4ZZ -0.00501 0.00000 0.00000 0.00000 0.00007 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.04211 0.00016 0.04339 0.00025 -0.00100 17 2S 0.02299 -0.00061 0.04211 -0.00009 -0.00193 18 3 C 1S -0.00073 0.00003 -0.00067 -0.00155 0.00001 19 2S 0.01369 -0.00012 0.00769 0.01811 -0.00053 20 2PX 0.00012 0.02858 -0.00075 0.00651 0.00006 21 2PY 0.00627 -0.00001 -0.00083 0.01221 -0.00020 22 2PZ 0.03439 0.00427 0.01065 0.00353 -0.00091 23 3S -0.01157 0.00067 0.00480 0.00209 -0.00040 24 3PX -0.00246 0.04680 -0.00117 0.00505 -0.00018 25 3PY 0.00206 -0.00111 0.00079 0.01102 -0.00046 26 3PZ 0.01607 0.00457 0.00413 0.00065 -0.00021 27 4XX -0.00084 -0.00011 -0.00027 -0.00018 0.00002 28 4YY -0.00065 -0.00014 -0.00054 -0.00048 -0.00001 29 4ZZ 0.00204 0.00051 0.00077 -0.00084 0.00001 30 4XY 0.00005 0.00034 0.00000 0.00009 0.00000 31 4XZ 0.00000 0.00069 0.00000 0.00003 0.00000 32 4YZ 0.00074 0.00003 0.00005 0.00010 -0.00005 33 4 C 1S 0.00005 0.00000 0.00007 0.00007 0.00000 34 2S -0.00115 -0.00001 -0.00138 -0.00140 0.00000 35 2PX -0.00026 -0.00115 -0.00035 -0.00034 0.00000 36 2PY -0.00152 -0.00027 0.00058 -0.00242 0.00000 37 2PZ -0.00166 -0.00016 -0.00015 -0.00021 0.00000 38 3S -0.00123 -0.00079 -0.00657 0.00329 -0.00007 39 3PX -0.00022 -0.00495 -0.00034 -0.00048 0.00000 40 3PY -0.00338 -0.00136 -0.00205 0.00197 -0.00017 41 3PZ -0.00104 -0.00076 0.00089 -0.00058 -0.00006 42 4XX 0.00003 0.00001 0.00000 -0.00001 0.00000 43 4YY 0.00012 0.00003 0.00017 -0.00003 0.00000 44 4ZZ 0.00003 -0.00003 0.00007 0.00011 0.00000 45 4XY 0.00000 0.00022 -0.00001 0.00006 0.00000 46 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 47 4YZ 0.00022 0.00003 0.00021 0.00003 0.00000 48 5 C 1S 0.00007 0.00000 0.00010 0.00000 0.00000 49 2S -0.00081 0.00000 -0.00055 0.00000 0.00000 50 2PX 0.00000 -0.00162 0.00000 0.00000 0.00000 51 2PY -0.00121 0.00000 0.00107 0.00000 0.00000 52 2PZ 0.00000 0.00000 0.00000 -0.00080 0.00000 53 3S -0.00459 0.00000 -0.00156 0.00000 0.00000 54 3PX 0.00000 -0.00866 0.00000 0.00000 0.00000 55 3PY -0.00156 0.00000 0.00452 0.00000 0.00000 56 3PZ 0.00000 0.00000 0.00000 -0.00320 0.00000 57 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 58 4YY 0.00002 0.00000 -0.00003 0.00000 0.00000 59 4ZZ 0.00001 0.00000 -0.00002 0.00000 0.00000 60 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 63 6 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 64 2S 0.00022 0.00003 -0.00012 0.00001 0.00000 65 7 C 1S 0.00005 -0.00012 -0.00021 -0.00038 -0.00002 66 2S 0.00399 0.00415 0.00297 0.00604 0.00042 67 2PX 0.01012 -0.00083 0.00089 0.01048 -0.00061 68 2PY 0.00280 0.00414 -0.00148 0.00316 0.00035 69 2PZ 0.01394 0.00690 0.00184 -0.00057 0.00093 70 3S -0.00481 -0.00512 0.00621 0.01217 0.00131 71 3PX 0.00531 -0.00501 0.00062 0.00828 -0.00060 72 3PY 0.00027 0.00441 -0.00069 0.00153 0.00037 73 3PZ 0.00943 0.00661 0.00083 -0.00343 0.00097 74 4XX 0.00088 -0.00132 0.00038 0.00124 0.00005 75 4YY -0.00034 0.00012 -0.00035 -0.00033 -0.00003 76 4ZZ -0.00007 0.00173 0.00001 -0.00087 -0.00010 77 4XY 0.00016 0.00000 0.00014 0.00018 -0.00003 78 4XZ 0.00057 0.00000 0.00006 0.00000 -0.00003 79 4YZ 0.00022 0.00015 0.00011 0.00000 0.00001 80 8 H 1S -0.00280 0.00059 0.00001 -0.00303 -0.00001 81 2S -0.01128 0.00426 -0.00019 -0.01434 -0.00034 82 9 H 1S -0.00075 -0.00497 0.00025 -0.00047 0.00013 83 2S -0.00116 -0.01771 0.00063 0.00030 0.00093 84 10 C 1S 0.00000 0.00000 0.00004 0.00003 0.00000 85 2S -0.00029 -0.00019 -0.00092 -0.00047 0.00000 86 2PX 0.00030 0.00004 0.00112 -0.00065 0.00000 87 2PY -0.00115 -0.00077 -0.00109 -0.00094 -0.00001 88 2PZ -0.00023 -0.00017 0.00066 0.00002 0.00000 89 3S -0.00131 0.00307 -0.00620 -0.00390 -0.00008 90 3PX 0.00110 0.00056 0.00211 -0.00137 0.00000 91 3PY -0.00452 -0.00001 -0.00397 -0.00237 -0.00013 92 3PZ -0.00082 -0.00002 0.00054 0.00059 -0.00002 93 4XX -0.00002 0.00010 0.00000 -0.00002 0.00000 94 4YY 0.00002 -0.00010 0.00004 0.00003 0.00000 95 4ZZ 0.00001 -0.00008 -0.00003 0.00003 0.00000 96 4XY 0.00001 0.00000 0.00000 0.00006 0.00000 97 4XZ -0.00001 0.00000 0.00002 0.00000 0.00000 98 4YZ 0.00004 0.00005 0.00002 0.00000 0.00000 99 11 H 1S 0.00005 0.00000 -0.00004 0.00007 0.00000 100 2S 0.00050 -0.00026 -0.00014 0.00109 0.00001 101 12 H 1S -0.00003 0.00020 -0.00011 0.00004 0.00000 102 2S -0.00016 0.00182 -0.00020 0.00028 0.00000 103 13 H 1S -0.00370 0.00035 -0.00008 -0.00328 0.00001 104 2S -0.01436 0.00090 -0.00023 -0.01419 0.00032 105 14 H 1S 0.00011 0.00000 0.00005 0.00019 0.00000 106 2S 0.00160 -0.00013 0.00099 0.00242 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00001 0.00000 0.00000 0.00000 109 2PX 0.00001 0.00002 0.00000 0.00000 0.00000 110 2PY 0.00001 0.00003 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00004 0.00019 0.00001 0.00001 0.00000 113 3PX 0.00000 0.00011 -0.00007 0.00000 0.00000 114 3PY 0.00003 0.00052 0.00000 0.00001 0.00000 115 3PZ 0.00000 -0.00001 0.00000 0.00006 0.00000 116 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00003 -0.00004 -0.00002 -0.00001 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00009 0.00008 0.00007 -0.00002 0.00000 126 18 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 127 2S 0.00003 -0.00020 0.00002 -0.00005 0.00000 128 2PX -0.00041 -0.00134 -0.00007 -0.00013 0.00000 129 2PY -0.00001 0.00003 -0.00003 0.00000 0.00000 130 2PZ -0.00010 -0.00016 -0.00002 0.00014 0.00000 131 3S -0.00081 -0.00262 0.00001 -0.00035 0.00000 132 3PX -0.00356 -0.00697 -0.00044 -0.00073 0.00005 133 3PY -0.00006 0.00021 -0.00023 -0.00002 0.00000 134 3PZ -0.00072 -0.00104 -0.00009 0.00126 0.00001 135 4XX 0.00001 0.00023 0.00000 0.00002 0.00000 136 4YY 0.00002 -0.00004 0.00000 0.00000 0.00000 137 4ZZ 0.00002 -0.00002 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00001 -0.00001 0.00000 0.00000 139 4XZ 0.00000 0.00002 0.00000 -0.00001 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00001 -0.00001 0.00000 0.00000 143 2PX 0.00000 0.00001 -0.00002 0.00000 0.00000 144 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00003 0.00012 -0.00004 0.00000 0.00000 147 3PX -0.00007 0.00007 -0.00023 0.00000 0.00000 148 3PY -0.00004 0.00013 0.00002 0.00002 0.00000 149 3PZ 0.00000 0.00001 -0.00002 0.00001 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 157 2S -0.00003 -0.00021 -0.00001 -0.00009 0.00000 158 2PX 0.00006 -0.00027 0.00037 0.00001 0.00000 159 2PY -0.00004 -0.00041 0.00007 -0.00034 0.00000 160 2PZ -0.00007 -0.00043 0.00017 0.00000 0.00000 161 3S -0.00063 -0.00028 -0.00030 0.00002 0.00000 162 3PX 0.00011 -0.00120 0.00116 -0.00058 0.00001 163 3PY -0.00066 0.00185 -0.00036 0.00013 0.00000 164 3PZ -0.00048 -0.00121 0.00043 -0.00007 0.00003 165 4XX 0.00001 -0.00002 0.00003 0.00000 0.00000 166 4YY 0.00001 0.00001 0.00001 0.00000 0.00000 167 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 168 4XY 0.00000 0.00006 0.00002 0.00004 0.00000 169 4XZ 0.00000 -0.00002 0.00001 0.00000 0.00000 170 4YZ 0.00001 0.00006 0.00001 0.00001 0.00000 171 21 H 1S 0.00001 0.00004 -0.00001 0.00002 0.00000 172 2S 0.00013 0.00076 -0.00011 0.00058 0.00000 173 22 C 1S 0.00005 0.00000 -0.00001 -0.00008 0.00000 174 2S -0.00009 0.00035 0.00032 0.00091 0.00002 175 2PX -0.00022 0.00670 0.00053 0.00443 0.00007 176 2PY -0.00008 0.00092 0.00001 0.00082 0.00002 177 2PZ 0.00158 0.00586 0.00076 0.00060 0.00005 178 3S 0.00281 0.00466 0.00185 0.00257 0.00019 179 3PX -0.00116 0.00921 0.00120 0.00994 0.00050 180 3PY -0.00008 0.00428 -0.00005 0.00215 0.00013 181 3PZ 0.00366 0.01035 0.00121 -0.00078 0.00022 182 4XX 0.00050 0.00053 0.00019 0.00046 0.00000 183 4YY -0.00008 -0.00013 -0.00002 -0.00009 0.00000 184 4ZZ -0.00023 -0.00020 -0.00011 -0.00011 0.00000 185 4XY -0.00001 0.00005 0.00004 0.00003 0.00000 186 4XZ 0.00008 0.00028 0.00004 0.00003 0.00000 187 4YZ 0.00002 0.00007 0.00000 0.00000 0.00000 188 23 H 1S -0.00085 -0.00135 -0.00001 -0.00053 0.00000 189 2S -0.00506 -0.00782 -0.00004 -0.00548 -0.00003 11 12 13 14 15 11 4YY 0.00185 12 4ZZ -0.00028 0.00134 13 4XY 0.00000 0.00000 0.00038 14 4XZ 0.00000 0.00000 0.00000 0.00090 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00071 16 2 H 1S 0.00749 -0.00121 0.00018 0.00001 0.00002 17 2S 0.00678 -0.00286 0.00003 0.00000 0.00001 18 3 C 1S 0.00002 -0.00014 -0.00001 -0.00002 -0.00013 19 2S -0.00045 0.00189 0.00009 0.00017 0.00141 20 2PX -0.00001 0.00050 0.00029 0.00134 0.00027 21 2PY -0.00025 0.00199 0.00000 0.00012 -0.00004 22 2PZ -0.00035 -0.00092 0.00026 0.00019 0.00193 23 3S -0.00145 0.00253 0.00003 0.00004 0.00037 24 3PX -0.00002 0.00048 0.00021 0.00103 0.00002 25 3PY -0.00041 0.00106 -0.00001 -0.00002 -0.00001 26 3PZ -0.00028 -0.00076 0.00004 0.00003 0.00005 27 4XX 0.00000 -0.00002 0.00000 0.00000 -0.00004 28 4YY 0.00004 -0.00012 0.00000 -0.00002 0.00000 29 4ZZ -0.00017 0.00004 0.00000 0.00004 -0.00008 30 4XY 0.00000 -0.00002 0.00000 -0.00001 0.00000 31 4XZ -0.00004 0.00005 0.00002 -0.00003 -0.00001 32 4YZ 0.00001 -0.00009 0.00000 -0.00003 0.00002 33 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 2S 0.00003 -0.00001 0.00000 0.00000 0.00001 35 2PX 0.00000 0.00000 0.00001 0.00001 0.00000 36 2PY 0.00014 -0.00002 0.00000 0.00000 0.00009 37 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 38 3S 0.00044 -0.00011 0.00000 -0.00002 0.00013 39 3PX -0.00002 0.00003 0.00005 0.00010 0.00000 40 3PY 0.00071 -0.00016 0.00000 -0.00001 0.00016 41 3PZ 0.00000 0.00000 0.00001 0.00000 0.00002 42 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 43 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 3S 0.00002 0.00001 0.00000 0.00000 0.00000 54 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 55 3PY -0.00003 -0.00002 0.00000 0.00000 0.00000 56 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 57 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 58 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 C 1S 0.00001 -0.00001 -0.00002 -0.00007 -0.00003 66 2S -0.00028 0.00022 0.00037 0.00108 0.00043 67 2PX -0.00027 0.00060 0.00020 0.00032 0.00066 68 2PY -0.00006 0.00030 0.00004 0.00059 0.00003 69 2PZ -0.00028 -0.00077 0.00058 0.00036 0.00028 70 3S -0.00156 0.00064 0.00018 0.00073 0.00027 71 3PX -0.00062 0.00079 0.00000 0.00000 0.00019 72 3PY -0.00036 0.00021 0.00009 0.00017 0.00005 73 3PZ -0.00059 -0.00074 0.00014 0.00000 0.00000 74 4XX -0.00002 -0.00009 -0.00001 0.00003 -0.00001 75 4YY 0.00002 -0.00003 0.00000 -0.00004 0.00000 76 4ZZ -0.00004 0.00005 -0.00002 -0.00001 -0.00002 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ -0.00002 -0.00002 0.00002 0.00002 0.00001 79 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00011 0.00000 0.00002 0.00000 81 2S -0.00014 0.00103 -0.00001 -0.00005 -0.00003 82 9 H 1S 0.00000 -0.00001 0.00000 0.00003 0.00000 83 2S -0.00012 -0.00025 -0.00002 0.00001 -0.00001 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00001 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00005 -0.00001 0.00003 -0.00001 0.00002 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00027 -0.00006 0.00004 0.00000 0.00003 90 3PX -0.00001 -0.00001 0.00000 0.00000 0.00001 91 3PY 0.00057 -0.00012 0.00010 -0.00006 0.00008 92 3PZ 0.00002 0.00001 0.00001 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00002 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00002 0.00001 -0.00001 0.00000 0.00000 103 13 H 1S -0.00001 0.00009 0.00000 0.00003 -0.00001 104 2S -0.00036 0.00050 0.00000 0.00013 -0.00004 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00002 0.00001 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00002 0.00000 0.00000 0.00001 0.00001 162 3PX -0.00002 0.00004 0.00001 0.00005 0.00001 163 3PY 0.00003 -0.00003 0.00000 -0.00003 0.00000 164 3PZ -0.00001 0.00001 0.00001 0.00001 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00003 0.00000 175 2PX -0.00001 0.00001 0.00002 0.00011 0.00001 176 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 177 2PZ 0.00000 0.00000 0.00001 0.00002 0.00001 178 3S -0.00014 0.00001 0.00002 0.00013 0.00000 179 3PX -0.00024 0.00010 0.00004 0.00025 0.00006 180 3PY 0.00000 -0.00004 0.00000 0.00005 -0.00001 181 3PZ -0.00005 -0.00002 0.00004 0.00003 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 189 2S -0.00001 0.00011 0.00000 0.00006 0.00000 16 17 18 19 20 16 2 H 1S 0.21689 17 2S 0.11507 0.16312 18 3 C 1S 0.00000 0.00019 2.05282 19 2S -0.00019 -0.00279 -0.01370 0.32755 20 2PX 0.00000 0.00008 0.00000 0.00000 0.35515 21 2PY -0.00048 -0.00661 0.00000 0.00000 0.00000 22 2PZ -0.00026 -0.00295 0.00000 0.00000 0.00000 23 3S -0.00397 -0.01341 -0.02917 0.19680 0.00000 24 3PX 0.00003 0.00028 0.00000 0.00000 0.12496 25 3PY -0.00003 -0.00224 0.00000 0.00000 0.00000 26 3PZ -0.00158 -0.00516 0.00000 0.00000 0.00000 27 4XX 0.00000 0.00000 -0.00098 -0.00926 0.00000 28 4YY 0.00009 0.00098 -0.00134 -0.00220 0.00000 29 4ZZ -0.00003 -0.00058 -0.00141 -0.00118 0.00000 30 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 31 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 32 4YZ 0.00006 0.00016 0.00000 0.00000 0.00000 33 4 C 1S 0.00000 0.00000 0.00000 -0.00046 0.00000 34 2S 0.00000 0.00013 -0.00046 0.00935 0.00000 35 2PX 0.00000 0.00000 0.00000 0.00000 0.01518 36 2PY 0.00000 0.00052 -0.00253 0.03966 0.00000 37 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 38 3S 0.00014 0.00203 -0.00031 0.01099 0.00000 39 3PX 0.00000 -0.00002 0.00000 0.00000 0.02443 40 3PY 0.00034 0.00381 -0.00167 0.02307 0.00000 41 3PZ -0.00001 0.00011 0.00000 0.00000 0.00000 42 4XX 0.00000 0.00000 0.00000 -0.00038 0.00000 43 4YY 0.00000 -0.00001 -0.00026 0.00361 0.00000 44 4ZZ 0.00000 0.00000 0.00000 -0.00051 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00204 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 48 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00002 0.00000 -0.00009 -0.00002 50 2PX 0.00000 0.00000 0.00000 0.00000 -0.00004 51 2PY 0.00000 0.00006 0.00000 -0.00024 -0.00002 52 2PZ 0.00000 0.00000 0.00000 -0.00016 -0.00002 53 3S 0.00000 0.00022 0.00005 -0.00115 -0.00026 54 3PX 0.00000 0.00003 0.00000 -0.00001 -0.00115 55 3PY -0.00002 -0.00012 0.00007 -0.00138 -0.00035 56 3PZ 0.00000 0.00001 0.00007 -0.00140 -0.00034 57 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 58 4YY 0.00000 0.00000 0.00000 0.00003 0.00000 59 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 62 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00000 0.00000 0.00013 0.00000 65 7 C 1S 0.00000 0.00017 0.00000 0.00000 0.00000 66 2S -0.00012 -0.00246 0.00000 -0.00004 -0.00006 67 2PX -0.00015 -0.00265 0.00000 -0.00006 0.00004 68 2PY -0.00028 -0.00439 0.00000 0.00000 0.00000 69 2PZ -0.00011 -0.00188 0.00000 -0.00018 -0.00015 70 3S -0.00433 -0.01673 0.00004 -0.00071 -0.00205 71 3PX -0.00193 -0.00635 0.00004 -0.00086 0.00011 72 3PY -0.00115 -0.00515 0.00000 0.00003 0.00004 73 3PZ -0.00145 -0.00463 0.00012 -0.00201 -0.00037 74 4XX 0.00000 -0.00017 0.00000 0.00000 -0.00001 75 4YY 0.00004 0.00064 0.00000 0.00000 0.00000 76 4ZZ -0.00001 -0.00018 0.00000 0.00002 0.00006 77 4XY 0.00002 0.00005 0.00000 0.00000 0.00000 78 4XZ 0.00000 -0.00006 0.00000 0.00000 0.00000 79 4YZ 0.00002 0.00005 0.00000 0.00000 0.00000 80 8 H 1S -0.00001 -0.00029 0.00000 0.00000 0.00000 81 2S -0.00039 -0.00053 0.00000 0.00014 0.00018 82 9 H 1S 0.00000 -0.00010 0.00000 0.00000 -0.00001 83 2S -0.00016 -0.00027 0.00000 -0.00004 -0.00059 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00006 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00028 0.00000 0.00000 0.00001 88 2PZ 0.00000 0.00002 0.00000 -0.00001 -0.00001 89 3S 0.00008 0.00133 0.00002 -0.00042 -0.00012 90 3PX 0.00000 0.00008 0.00001 -0.00016 -0.00001 91 3PY 0.00023 0.00299 0.00001 -0.00023 0.00041 92 3PZ 0.00000 0.00013 0.00001 -0.00023 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00016 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00010 0.00000 0.00001 0.00010 103 13 H 1S -0.00002 -0.00108 -0.00201 0.03151 0.01630 104 2S -0.00105 -0.00576 -0.00121 0.01248 0.01123 105 14 H 1S 0.00000 0.00000 0.00000 -0.00017 -0.00001 106 2S 0.00000 -0.00014 0.00019 -0.00255 -0.00037 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 -0.00001 0.00000 0.00000 -0.00002 113 3PX 0.00000 -0.00002 0.00000 0.00000 0.00023 114 3PY 0.00000 -0.00003 0.00000 0.00000 0.00003 115 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00004 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00004 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S -0.00001 0.00036 0.00000 -0.00002 -0.00015 132 3PX -0.00001 0.00001 0.00000 -0.00007 -0.00015 133 3PY 0.00000 0.00025 0.00000 0.00000 -0.00004 134 3PZ 0.00000 0.00003 0.00000 -0.00004 -0.00005 135 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 -0.00001 0.00000 0.00000 0.00003 148 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00001 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 159 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 161 3S 0.00001 0.00040 0.00000 -0.00015 -0.00017 162 3PX 0.00000 0.00007 0.00000 0.00000 -0.00053 163 3PY 0.00003 0.00037 0.00000 -0.00010 0.00037 164 3PZ 0.00000 0.00002 0.00000 -0.00019 -0.00080 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00004 0.00000 0.00000 0.00002 173 22 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 174 2S 0.00000 -0.00014 0.00000 0.00000 -0.00001 175 2PX -0.00001 -0.00057 0.00000 -0.00001 -0.00002 176 2PY -0.00001 -0.00047 0.00000 0.00000 0.00000 177 2PZ 0.00000 -0.00021 0.00000 -0.00002 0.00000 178 3S -0.00045 -0.00291 0.00001 0.00008 -0.00033 179 3PX -0.00066 -0.00300 0.00002 -0.00065 -0.00035 180 3PY 0.00017 0.00034 0.00000 0.00000 0.00000 181 3PZ -0.00012 -0.00089 0.00004 -0.00032 -0.00045 182 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00005 0.00000 0.00000 0.00000 184 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 187 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 -0.00013 0.00000 0.00000 0.00000 189 2S -0.00007 0.00021 0.00000 0.00003 -0.00008 21 22 23 24 25 21 2PY 0.41443 22 2PZ 0.00000 0.40211 23 3S 0.00000 0.00000 0.23665 24 3PX 0.00000 0.00000 0.00000 0.14682 25 3PY 0.07776 0.00000 0.00000 0.00000 0.05806 26 3PZ 0.00000 0.06992 0.00000 0.00000 0.00000 27 4XX 0.00000 0.00000 -0.00540 0.00000 0.00000 28 4YY 0.00000 0.00000 -0.00177 0.00000 0.00000 29 4ZZ 0.00000 0.00000 0.00011 0.00000 0.00000 30 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 C 1S -0.00253 0.00000 -0.00031 0.00000 -0.00167 34 2S 0.03966 0.00000 0.01099 0.00000 0.02306 35 2PX 0.00000 0.00000 0.00000 0.02443 0.00000 36 2PY 0.09673 0.00000 0.03106 0.00000 0.01798 37 2PZ 0.00000 0.00346 0.00000 0.00000 0.00000 38 3S 0.03106 0.00000 -0.00467 0.00000 0.01031 39 3PX 0.00000 0.00000 0.00000 0.04128 0.00000 40 3PY 0.01798 0.00000 0.01031 0.00000 0.00190 41 3PZ 0.00000 0.01020 0.00000 0.00000 0.00000 42 4XX -0.00084 0.00000 -0.00083 0.00000 -0.00069 43 4YY 0.00229 0.00000 0.00381 0.00000 0.00115 44 4ZZ -0.00133 0.00000 -0.00199 0.00000 -0.00204 45 4XY 0.00000 0.00000 0.00000 0.00130 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00201 0.00000 0.00000 0.00000 48 5 C 1S 0.00000 0.00000 -0.00001 0.00000 0.00010 49 2S -0.00030 -0.00005 -0.00108 -0.00010 -0.00226 50 2PX 0.00000 -0.00001 -0.00004 -0.00102 -0.00028 51 2PY -0.00052 -0.00005 -0.00519 0.00000 -0.00558 52 2PZ -0.00036 -0.00005 0.00148 0.00004 0.00101 53 3S -0.00152 -0.00166 -0.00123 -0.00022 -0.00338 54 3PX -0.00027 -0.00016 -0.00079 -0.00494 -0.00136 55 3PY 0.00058 -0.00015 -0.00657 -0.00034 -0.00205 56 3PZ -0.00242 -0.00021 0.00329 -0.00048 0.00197 57 4XX 0.00000 0.00000 -0.00007 0.00000 -0.00017 58 4YY 0.00014 0.00001 0.00044 -0.00002 0.00071 59 4ZZ -0.00002 0.00000 -0.00011 0.00003 -0.00016 60 4XY 0.00000 0.00000 0.00000 0.00005 0.00000 61 4XZ 0.00000 0.00000 -0.00002 0.00010 -0.00001 62 4YZ 0.00009 0.00000 0.00013 0.00000 0.00016 63 6 H 1S 0.00000 0.00000 0.00014 0.00000 0.00034 64 2S 0.00052 0.00003 0.00203 -0.00002 0.00381 65 7 C 1S 0.00000 0.00000 0.00002 0.00006 0.00000 66 2S 0.00000 -0.00014 -0.00047 -0.00094 -0.00004 67 2PX 0.00000 -0.00026 0.00037 0.00033 -0.00004 68 2PY 0.00000 0.00000 -0.00002 0.00002 0.00017 69 2PZ 0.00000 -0.00039 -0.00145 -0.00148 -0.00017 70 3S 0.00001 -0.00159 0.00196 -0.00722 -0.00019 71 3PX 0.00003 -0.00298 0.00125 -0.00006 -0.00003 72 3PY 0.00013 0.00007 0.00007 0.00010 0.00107 73 3PZ -0.00001 -0.00290 -0.00137 -0.00113 -0.00025 74 4XX 0.00000 0.00001 -0.00003 -0.00023 -0.00001 75 4YY 0.00000 0.00000 -0.00007 0.00001 0.00000 76 4ZZ 0.00000 0.00004 0.00018 0.00049 0.00002 77 4XY 0.00000 0.00000 0.00000 0.00000 -0.00002 78 4XZ 0.00000 0.00003 0.00002 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00005 80 8 H 1S 0.00000 0.00000 0.00005 0.00007 0.00004 81 2S 0.00002 0.00021 0.00085 0.00129 0.00040 82 9 H 1S 0.00000 0.00000 -0.00013 -0.00083 -0.00001 83 2S 0.00000 0.00019 -0.00096 -0.00342 -0.00002 84 10 C 1S 0.00000 0.00000 0.00002 0.00001 0.00001 85 2S 0.00000 0.00000 -0.00038 -0.00025 -0.00015 86 2PX -0.00001 0.00000 -0.00067 -0.00013 -0.00021 87 2PY 0.00001 -0.00002 -0.00021 0.00023 0.00009 88 2PZ -0.00002 0.00000 -0.00082 -0.00037 -0.00079 89 3S -0.00033 -0.00038 -0.00472 -0.00083 -0.00209 90 3PX -0.00039 0.00004 -0.00270 0.00002 -0.00093 91 3PY 0.00008 -0.00088 -0.00122 0.00170 -0.00003 92 3PZ -0.00044 -0.00001 -0.00311 -0.00033 -0.00223 93 4XX 0.00000 0.00000 -0.00001 0.00002 -0.00005 94 4YY 0.00000 0.00000 0.00001 -0.00003 0.00003 95 4ZZ 0.00000 0.00000 0.00003 -0.00001 0.00002 96 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 97 4XZ 0.00000 0.00000 -0.00003 0.00000 -0.00002 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 99 11 H 1S 0.00000 0.00000 0.00001 0.00000 0.00002 100 2S 0.00000 -0.00001 0.00032 0.00000 0.00031 101 12 H 1S 0.00000 0.00000 0.00004 0.00007 -0.00002 102 2S -0.00001 -0.00002 0.00062 0.00138 -0.00036 103 13 H 1S 0.02419 0.05812 0.04222 0.00788 0.00985 104 2S 0.01526 0.03819 0.03625 0.00865 0.00742 105 14 H 1S -0.00057 -0.00013 -0.00414 0.00006 -0.00333 106 2S -0.00816 -0.00201 -0.01645 -0.00017 -0.01333 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 -0.00007 0.00000 109 2PX 0.00000 0.00000 0.00000 -0.00005 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 111 2PZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 112 3S 0.00000 0.00000 0.00002 -0.00040 -0.00002 113 3PX 0.00000 0.00003 0.00002 0.00174 0.00003 114 3PY 0.00000 0.00000 0.00003 0.00024 -0.00004 115 3PZ 0.00000 0.00000 0.00003 0.00002 0.00002 116 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00001 0.00011 0.00000 124 17 H 1S 0.00000 0.00000 -0.00001 -0.00002 0.00000 125 2S 0.00000 0.00000 -0.00022 0.00020 -0.00001 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 -0.00004 -0.00009 0.00000 128 2PX 0.00000 0.00000 0.00012 -0.00009 -0.00001 129 2PY 0.00000 0.00000 0.00000 -0.00003 -0.00001 130 2PZ 0.00000 0.00000 0.00015 0.00008 -0.00003 131 3S 0.00000 -0.00006 -0.00009 -0.00141 -0.00002 132 3PX 0.00000 -0.00006 0.00108 0.00001 -0.00010 133 3PY 0.00000 -0.00001 0.00004 -0.00038 -0.00009 134 3PZ -0.00001 0.00002 0.00114 0.00081 -0.00014 135 4XX 0.00000 0.00000 0.00001 0.00001 0.00000 136 4YY 0.00000 0.00000 0.00000 -0.00003 0.00000 137 4ZZ 0.00000 0.00000 -0.00001 0.00003 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00004 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00001 0.00001 0.00000 143 2PX 0.00000 0.00000 0.00001 0.00006 0.00001 144 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 145 2PZ 0.00000 0.00000 -0.00001 0.00007 0.00000 146 3S 0.00000 0.00000 0.00005 -0.00003 0.00000 147 3PX 0.00000 0.00001 0.00010 0.00072 0.00007 148 3PY 0.00000 0.00000 0.00009 -0.00021 -0.00002 149 3PZ 0.00000 0.00001 -0.00006 0.00090 0.00005 150 4XX 0.00000 0.00000 0.00000 -0.00002 -0.00001 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 157 2S 0.00000 0.00000 0.00000 -0.00029 -0.00003 158 2PX 0.00000 -0.00001 -0.00010 -0.00048 -0.00026 159 2PY 0.00000 0.00000 -0.00008 0.00014 0.00002 160 2PZ 0.00000 -0.00001 -0.00011 -0.00123 -0.00039 161 3S -0.00004 -0.00040 -0.00079 -0.00156 -0.00041 162 3PX -0.00022 -0.00056 -0.00069 -0.00149 -0.00149 163 3PY 0.00003 0.00002 -0.00029 0.00180 0.00008 164 3PZ -0.00008 -0.00077 -0.00045 -0.00467 -0.00119 165 4XX 0.00000 0.00000 0.00000 -0.00001 -0.00001 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00001 0.00006 0.00001 168 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 169 4XZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 170 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00001 0.00001 172 2S 0.00001 0.00001 0.00014 0.00029 0.00024 173 22 C 1S 0.00000 0.00000 0.00000 0.00002 0.00000 174 2S 0.00000 -0.00002 -0.00003 -0.00059 0.00000 175 2PX 0.00000 -0.00004 0.00036 -0.00051 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00009 177 2PZ 0.00000 -0.00004 0.00011 -0.00063 0.00000 178 3S 0.00000 0.00017 0.00047 -0.00225 0.00000 179 3PX 0.00000 -0.00157 0.00174 -0.00124 0.00000 180 3PY -0.00004 -0.00001 0.00000 0.00000 -0.00020 181 3PZ 0.00000 0.00009 0.00066 -0.00274 0.00000 182 4XX 0.00000 0.00000 -0.00004 0.00004 0.00000 183 4YY 0.00000 0.00000 0.00000 -0.00003 0.00000 184 4ZZ 0.00000 0.00000 0.00007 0.00008 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 186 4XZ 0.00000 0.00001 0.00000 0.00008 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 188 23 H 1S 0.00000 0.00000 0.00002 -0.00006 0.00002 189 2S 0.00000 0.00002 0.00022 -0.00057 0.00020 26 27 28 29 30 26 3PZ 0.05819 27 4XX 0.00000 0.00073 28 4YY 0.00000 0.00004 0.00115 29 4ZZ 0.00000 0.00008 -0.00018 0.00110 30 4XY 0.00000 0.00000 0.00000 0.00000 0.00077 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 C 1S 0.00000 0.00000 -0.00026 0.00000 0.00000 34 2S 0.00000 -0.00038 0.00361 -0.00051 0.00000 35 2PX 0.00000 0.00000 0.00000 0.00000 0.00204 36 2PY 0.00000 -0.00084 0.00229 -0.00133 0.00000 37 2PZ 0.01020 0.00000 0.00000 0.00000 0.00000 38 3S 0.00000 -0.00083 0.00381 -0.00199 0.00000 39 3PX 0.00000 0.00000 0.00000 0.00000 0.00130 40 3PY 0.00000 -0.00069 0.00115 -0.00204 0.00000 41 3PZ 0.01004 0.00000 0.00000 0.00000 0.00000 42 4XX 0.00000 0.00002 -0.00006 0.00001 0.00000 43 4YY 0.00000 -0.00006 -0.00007 -0.00001 0.00000 44 4ZZ 0.00000 0.00001 -0.00001 0.00002 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00000 -0.00009 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00046 0.00000 0.00000 0.00000 0.00000 48 5 C 1S -0.00009 0.00000 0.00000 0.00000 0.00000 49 2S 0.00033 0.00000 0.00002 0.00000 0.00000 50 2PX -0.00020 0.00000 0.00001 0.00000 0.00002 51 2PY 0.00027 0.00000 0.00006 0.00000 0.00000 52 2PZ 0.00050 0.00000 0.00003 0.00001 0.00001 53 3S -0.00104 0.00003 0.00012 0.00003 0.00000 54 3PX -0.00076 0.00001 0.00003 -0.00003 0.00022 55 3PY 0.00089 0.00000 0.00017 0.00007 -0.00001 56 3PZ -0.00057 -0.00001 -0.00003 0.00011 0.00006 57 4XX -0.00006 0.00000 0.00000 0.00000 0.00000 58 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00002 0.00000 0.00000 0.00000 0.00000 63 6 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 64 2S 0.00011 0.00000 -0.00001 0.00000 0.00000 65 7 C 1S 0.00005 0.00000 0.00000 0.00000 0.00000 66 2S -0.00079 0.00000 0.00000 0.00001 0.00000 67 2PX 0.00003 0.00000 0.00000 0.00003 0.00000 68 2PY -0.00003 0.00000 0.00000 0.00000 0.00000 69 2PZ -0.00112 0.00001 0.00000 0.00004 0.00000 70 3S 0.00182 0.00005 -0.00012 0.00023 0.00000 71 3PX -0.00127 0.00003 -0.00008 0.00023 0.00000 72 3PY 0.00000 0.00000 0.00000 0.00000 0.00002 73 3PZ -0.00149 0.00014 -0.00013 0.00024 0.00000 74 4XX 0.00016 0.00000 0.00000 0.00000 0.00000 75 4YY -0.00010 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00005 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00008 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00006 0.00000 0.00000 0.00000 0.00000 81 2S 0.00019 0.00000 0.00000 -0.00002 0.00000 82 9 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00001 -0.00001 84 10 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 85 2S -0.00013 0.00000 0.00000 0.00000 0.00000 86 2PX -0.00049 0.00000 0.00000 0.00000 0.00000 87 2PY -0.00050 0.00000 0.00000 0.00000 0.00000 88 2PZ -0.00015 0.00000 0.00000 0.00000 0.00000 89 3S -0.00150 0.00002 0.00003 -0.00003 -0.00002 90 3PX -0.00135 0.00000 -0.00001 0.00002 0.00000 91 3PY -0.00232 0.00000 0.00004 -0.00006 0.00000 92 3PZ -0.00045 0.00002 -0.00001 -0.00001 0.00000 93 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 94 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00006 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00002 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 100 2S 0.00023 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00004 0.00000 0.00000 0.00000 0.00000 102 2S -0.00003 0.00000 0.00000 0.00000 -0.00001 103 13 H 1S 0.02404 -0.00036 -0.00081 0.00181 0.00071 104 2S 0.01857 0.00032 -0.00130 0.00240 0.00016 105 14 H 1S 0.00017 0.00000 0.00002 0.00000 0.00002 106 2S 0.00033 0.00010 -0.00017 0.00015 0.00009 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S -0.00001 0.00000 0.00000 0.00000 0.00000 109 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00009 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00031 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00005 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00004 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S -0.00002 0.00000 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S -0.00004 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00012 0.00000 0.00000 0.00000 0.00000 129 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00015 0.00000 0.00000 0.00000 0.00000 131 3S -0.00037 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00099 0.00001 0.00000 -0.00002 0.00000 133 3PY -0.00013 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00065 0.00001 0.00000 -0.00001 0.00000 135 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 136 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00001 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00004 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 146 3S 0.00006 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00039 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00010 0.00000 0.00000 0.00000 0.00000 150 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 157 2S -0.00023 0.00000 0.00000 0.00000 0.00000 158 2PX -0.00085 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 160 2PZ -0.00083 0.00000 0.00000 0.00000 0.00000 161 3S -0.00183 0.00000 0.00001 0.00000 0.00000 162 3PX -0.00411 0.00000 0.00000 0.00001 0.00000 163 3PY 0.00119 0.00000 0.00000 -0.00001 0.00000 164 3PZ -0.00299 0.00001 0.00000 0.00001 0.00000 165 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 166 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00005 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 170 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 172 2S 0.00042 0.00000 0.00000 0.00000 0.00000 173 22 C 1S 0.00002 0.00000 0.00000 0.00000 0.00000 174 2S -0.00062 0.00000 0.00000 0.00000 0.00000 175 2PX -0.00030 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ -0.00068 0.00000 0.00000 0.00001 0.00000 178 3S -0.00168 0.00000 -0.00002 0.00006 0.00000 179 3PX -0.00234 0.00000 -0.00003 0.00014 0.00000 180 3PY -0.00001 0.00000 0.00000 0.00000 0.00002 181 3PZ -0.00122 -0.00003 -0.00004 0.00012 0.00000 182 4XX -0.00005 0.00000 0.00000 0.00000 0.00000 183 4YY -0.00002 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00014 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00008 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 189 2S -0.00001 0.00000 0.00000 -0.00001 0.00000 31 32 33 34 35 31 4XZ 0.00070 32 4YZ 0.00000 0.00134 33 4 C 1S 0.00000 0.00000 2.05282 34 2S 0.00000 0.00000 -0.01370 0.32755 35 2PX 0.00000 0.00000 0.00000 0.00000 0.35515 36 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 2PZ 0.00000 0.00201 0.00000 0.00000 0.00000 38 3S 0.00000 0.00000 -0.02917 0.19680 0.00000 39 3PX 0.00000 0.00000 0.00000 0.00000 0.12497 40 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 3PZ 0.00000 0.00046 0.00000 0.00000 0.00000 42 4XX 0.00000 0.00000 -0.00098 -0.00926 0.00000 43 4YY 0.00000 0.00000 -0.00134 -0.00220 0.00000 44 4ZZ 0.00000 0.00000 -0.00141 -0.00118 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 -0.00025 0.00000 0.00000 0.00000 48 5 C 1S 0.00000 0.00000 0.00000 -0.00060 -0.00008 49 2S 0.00000 0.00003 -0.00055 0.01175 0.00109 50 2PX 0.00000 0.00001 -0.00010 0.00159 0.01558 51 2PY 0.00000 0.00008 -0.00069 0.00979 -0.00035 52 2PZ 0.00000 0.00003 -0.00217 0.03226 0.01190 53 3S 0.00000 0.00022 -0.00073 0.01370 0.00012 54 3PX -0.00004 0.00003 0.00003 -0.00012 0.02858 55 3PY 0.00000 0.00021 -0.00067 0.00768 -0.00075 56 3PZ 0.00000 0.00003 -0.00155 0.01812 0.00651 57 4XX 0.00000 0.00000 0.00001 -0.00053 0.00006 58 4YY 0.00000 0.00000 0.00002 -0.00046 -0.00001 59 4ZZ 0.00000 0.00000 -0.00014 0.00189 0.00050 60 4XY 0.00000 0.00000 -0.00001 0.00009 0.00029 61 4XZ 0.00000 0.00000 -0.00002 0.00017 0.00134 62 4YZ 0.00000 0.00000 -0.00013 0.00141 0.00027 63 6 H 1S 0.00000 0.00000 0.00000 -0.00019 0.00000 64 2S 0.00000 -0.00001 0.00019 -0.00279 0.00008 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00001 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00002 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 69 2PZ 0.00004 0.00000 0.00000 -0.00001 -0.00001 70 3S 0.00007 -0.00001 0.00002 -0.00042 -0.00012 71 3PX 0.00004 -0.00001 0.00001 -0.00016 -0.00001 72 3PY 0.00000 -0.00006 0.00001 -0.00023 0.00041 73 3PZ 0.00016 -0.00001 0.00001 -0.00023 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00003 0.00000 0.00000 0.00001 0.00010 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 -0.00004 -0.00006 86 2PX 0.00000 0.00000 0.00000 -0.00006 0.00004 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 -0.00018 -0.00015 89 3S 0.00001 -0.00001 0.00004 -0.00071 -0.00205 90 3PX 0.00000 -0.00002 0.00004 -0.00086 0.00011 91 3PY -0.00001 0.00000 0.00000 0.00003 0.00004 92 3PZ 0.00001 -0.00002 0.00012 -0.00201 -0.00037 93 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00006 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00014 0.00018 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 102 2S 0.00000 0.00000 0.00000 -0.00004 -0.00059 103 13 H 1S 0.00150 0.00268 0.00000 -0.00017 -0.00001 104 2S 0.00026 0.00061 0.00019 -0.00255 -0.00037 105 14 H 1S 0.00000 0.00006 -0.00201 0.03151 0.01630 106 2S 0.00000 0.00029 -0.00121 0.01248 0.01123 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 -0.00002 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00023 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00003 115 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00004 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00000 0.00000 132 3PX -0.00001 0.00000 0.00000 0.00000 0.00003 133 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 -0.00002 -0.00015 147 3PX 0.00000 0.00000 0.00000 -0.00007 -0.00015 148 3PY 0.00000 0.00000 0.00000 0.00000 -0.00004 149 3PZ 0.00000 0.00000 0.00000 -0.00004 -0.00005 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 158 2PX 0.00000 0.00000 0.00000 -0.00001 -0.00002 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 161 3S 0.00000 0.00001 0.00001 0.00008 -0.00034 162 3PX 0.00000 -0.00001 0.00002 -0.00065 -0.00035 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00001 0.00001 0.00004 -0.00032 -0.00045 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00003 -0.00008 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00001 0.00000 0.00000 0.00000 -0.00002 178 3S 0.00002 0.00000 0.00000 -0.00015 -0.00017 179 3PX 0.00005 0.00000 0.00000 0.00000 -0.00053 180 3PY 0.00000 0.00000 0.00000 -0.00010 0.00037 181 3PZ 0.00010 0.00000 0.00000 -0.00019 -0.00080 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 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 0.00002 36 37 38 39 40 36 2PY 0.41443 37 2PZ 0.00000 0.40212 38 3S 0.00000 0.00000 0.23665 39 3PX 0.00000 0.00000 0.00000 0.14682 40 3PY 0.07776 0.00000 0.00000 0.00000 0.05806 41 3PZ 0.00000 0.06992 0.00000 0.00000 0.00000 42 4XX 0.00000 0.00000 -0.00540 0.00000 0.00000 43 4YY 0.00000 0.00000 -0.00176 0.00000 0.00000 44 4ZZ 0.00000 0.00000 0.00010 0.00000 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 C 1S -0.00064 -0.00230 0.00057 0.00019 -0.00040 49 2S 0.00957 0.03310 0.00549 -0.00087 0.00362 50 2PX 0.00035 0.00939 0.00072 0.02581 -0.00025 51 2PY -0.00037 0.02652 0.01080 -0.00098 0.00131 52 2PZ 0.02709 0.03734 0.01333 0.00536 0.01498 53 3S 0.00626 0.03439 -0.01157 -0.00246 0.00205 54 3PX -0.00001 0.00427 0.00067 0.04680 -0.00111 55 3PY -0.00083 0.01065 0.00480 -0.00117 0.00079 56 3PZ 0.01220 0.00354 0.00210 0.00505 0.01101 57 4XX -0.00020 -0.00091 -0.00040 -0.00018 -0.00046 58 4YY -0.00025 -0.00035 -0.00145 -0.00002 -0.00041 59 4ZZ 0.00199 -0.00092 0.00253 0.00048 0.00106 60 4XY 0.00000 0.00026 0.00003 0.00021 -0.00001 61 4XZ 0.00012 0.00019 0.00004 0.00103 -0.00002 62 4YZ -0.00004 0.00193 0.00037 0.00002 -0.00001 63 6 H 1S -0.00048 -0.00026 -0.00397 0.00003 -0.00003 64 2S -0.00661 -0.00295 -0.01341 0.00029 -0.00224 65 7 C 1S 0.00000 0.00000 0.00002 0.00001 0.00001 66 2S 0.00000 0.00000 -0.00038 -0.00025 -0.00015 67 2PX -0.00001 0.00000 -0.00067 -0.00013 -0.00021 68 2PY 0.00001 -0.00002 -0.00021 0.00023 0.00009 69 2PZ -0.00002 0.00000 -0.00082 -0.00037 -0.00079 70 3S -0.00033 -0.00038 -0.00472 -0.00083 -0.00209 71 3PX -0.00039 0.00004 -0.00270 0.00002 -0.00093 72 3PY 0.00008 -0.00088 -0.00122 0.00171 -0.00003 73 3PZ -0.00044 -0.00001 -0.00310 -0.00033 -0.00223 74 4XX 0.00000 0.00000 -0.00001 0.00002 -0.00005 75 4YY 0.00000 0.00000 0.00001 -0.00003 0.00003 76 4ZZ 0.00000 0.00000 0.00003 -0.00001 0.00002 77 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 78 4XZ 0.00000 0.00000 -0.00003 0.00000 -0.00002 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 80 8 H 1S 0.00000 0.00000 0.00001 0.00000 0.00002 81 2S 0.00000 -0.00001 0.00032 0.00000 0.00031 82 9 H 1S 0.00000 0.00000 0.00004 0.00007 -0.00002 83 2S -0.00001 -0.00002 0.00062 0.00138 -0.00036 84 10 C 1S 0.00000 0.00000 0.00002 0.00006 0.00000 85 2S 0.00000 -0.00014 -0.00047 -0.00094 -0.00004 86 2PX 0.00000 -0.00026 0.00037 0.00032 -0.00004 87 2PY 0.00000 0.00000 -0.00002 0.00002 0.00017 88 2PZ 0.00000 -0.00039 -0.00145 -0.00148 -0.00016 89 3S 0.00001 -0.00159 0.00196 -0.00722 -0.00019 90 3PX 0.00003 -0.00298 0.00125 -0.00007 -0.00003 91 3PY 0.00013 0.00007 0.00007 0.00009 0.00106 92 3PZ -0.00001 -0.00291 -0.00137 -0.00113 -0.00025 93 4XX 0.00000 0.00001 -0.00003 -0.00023 -0.00001 94 4YY 0.00000 0.00000 -0.00007 0.00001 0.00000 95 4ZZ 0.00000 0.00004 0.00018 0.00049 0.00002 96 4XY 0.00000 0.00000 0.00000 0.00000 -0.00002 97 4XZ 0.00000 0.00003 0.00002 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00005 99 11 H 1S 0.00000 0.00000 0.00005 0.00007 0.00004 100 2S 0.00002 0.00021 0.00085 0.00129 0.00040 101 12 H 1S 0.00000 0.00000 -0.00013 -0.00083 -0.00001 102 2S 0.00000 0.00019 -0.00096 -0.00342 -0.00002 103 13 H 1S -0.00057 -0.00013 -0.00414 0.00006 -0.00333 104 2S -0.00815 -0.00201 -0.01644 -0.00018 -0.01333 105 14 H 1S 0.02421 0.05811 0.04222 0.00788 0.00986 106 2S 0.01528 0.03818 0.03625 0.00864 0.00743 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 -0.00007 0.00000 109 2PX 0.00000 0.00000 0.00000 -0.00005 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 111 2PZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 112 3S 0.00000 0.00000 0.00002 -0.00040 -0.00002 113 3PX 0.00000 0.00003 0.00002 0.00174 0.00003 114 3PY 0.00000 0.00000 0.00003 0.00024 -0.00004 115 3PZ 0.00000 0.00000 0.00003 0.00002 0.00002 116 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00001 0.00011 0.00000 124 17 H 1S 0.00000 0.00000 -0.00001 -0.00002 0.00000 125 2S 0.00000 0.00000 -0.00022 0.00020 -0.00001 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00001 0.00001 0.00000 128 2PX 0.00000 0.00000 0.00001 0.00006 0.00001 129 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 130 2PZ 0.00000 0.00000 -0.00001 0.00007 0.00000 131 3S 0.00000 0.00000 0.00005 -0.00003 0.00000 132 3PX 0.00000 0.00001 0.00010 0.00072 0.00007 133 3PY 0.00000 0.00000 0.00009 -0.00021 -0.00002 134 3PZ 0.00000 0.00001 -0.00006 0.00090 0.00005 135 4XX 0.00000 0.00000 0.00000 -0.00002 -0.00001 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 -0.00004 -0.00009 0.00000 143 2PX 0.00000 0.00000 0.00012 -0.00009 -0.00001 144 2PY 0.00000 0.00000 0.00000 -0.00003 -0.00001 145 2PZ 0.00000 0.00000 0.00015 0.00008 -0.00003 146 3S 0.00000 -0.00006 -0.00009 -0.00141 -0.00002 147 3PX 0.00000 -0.00006 0.00108 0.00001 -0.00010 148 3PY 0.00000 -0.00001 0.00004 -0.00038 -0.00009 149 3PZ -0.00001 0.00002 0.00114 0.00081 -0.00014 150 4XX 0.00000 0.00000 0.00001 0.00001 0.00000 151 4YY 0.00000 0.00000 0.00000 -0.00003 0.00000 152 4ZZ 0.00000 0.00000 -0.00001 0.00003 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00004 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00002 0.00000 157 2S 0.00000 -0.00002 -0.00003 -0.00059 0.00000 158 2PX 0.00000 -0.00004 0.00036 -0.00051 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00009 160 2PZ 0.00000 -0.00004 0.00011 -0.00063 0.00000 161 3S 0.00000 0.00017 0.00047 -0.00225 0.00000 162 3PX 0.00000 -0.00158 0.00174 -0.00125 0.00000 163 3PY -0.00004 -0.00001 0.00000 0.00000 -0.00020 164 3PZ 0.00000 0.00009 0.00066 -0.00273 0.00000 165 4XX 0.00000 0.00000 -0.00004 0.00004 0.00000 166 4YY 0.00000 0.00000 0.00000 -0.00003 0.00000 167 4ZZ 0.00000 0.00000 0.00007 0.00008 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 169 4XZ 0.00000 0.00001 0.00000 0.00008 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 171 21 H 1S 0.00000 0.00000 0.00002 -0.00006 0.00002 172 2S 0.00000 0.00002 0.00022 -0.00057 0.00020 173 22 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 174 2S 0.00000 0.00000 0.00000 -0.00029 -0.00003 175 2PX 0.00000 -0.00001 -0.00010 -0.00048 -0.00026 176 2PY 0.00000 0.00000 -0.00008 0.00014 0.00002 177 2PZ 0.00000 -0.00001 -0.00011 -0.00123 -0.00039 178 3S -0.00004 -0.00040 -0.00079 -0.00156 -0.00041 179 3PX -0.00022 -0.00056 -0.00069 -0.00149 -0.00149 180 3PY 0.00003 0.00002 -0.00029 0.00180 0.00008 181 3PZ -0.00008 -0.00077 -0.00045 -0.00467 -0.00119 182 4XX 0.00000 0.00000 0.00000 -0.00001 -0.00001 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00001 0.00006 0.00001 185 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 186 4XZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 187 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00001 0.00001 189 2S 0.00001 0.00001 0.00014 0.00029 0.00024 41 42 43 44 45 41 3PZ 0.05818 42 4XX 0.00000 0.00073 43 4YY 0.00000 0.00004 0.00115 44 4ZZ 0.00000 0.00008 -0.00018 0.00110 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00077 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 C 1S -0.00061 0.00001 0.00001 -0.00012 -0.00001 49 2S 0.01568 -0.00036 -0.00045 0.00171 0.00010 50 2PX 0.00447 0.00004 -0.00002 0.00041 0.00035 51 2PY 0.00874 -0.00019 -0.00027 0.00200 0.00000 52 2PZ 0.00074 -0.00062 -0.00071 -0.00077 0.00029 53 3S 0.01608 -0.00084 -0.00065 0.00205 0.00005 54 3PX 0.00457 -0.00011 -0.00014 0.00052 0.00034 55 3PY 0.00413 -0.00027 -0.00054 0.00077 0.00000 56 3PZ 0.00064 -0.00018 -0.00048 -0.00084 0.00009 57 4XX -0.00021 0.00002 -0.00001 0.00001 0.00000 58 4YY -0.00028 0.00000 0.00004 -0.00017 0.00000 59 4ZZ -0.00076 -0.00002 -0.00012 0.00004 -0.00002 60 4XY 0.00004 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00003 0.00000 -0.00002 0.00004 -0.00001 62 4YZ 0.00005 -0.00004 0.00000 -0.00008 0.00000 63 6 H 1S -0.00158 0.00000 0.00009 -0.00003 0.00000 64 2S -0.00516 0.00000 0.00098 -0.00058 0.00001 65 7 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 66 2S -0.00013 0.00000 0.00000 0.00000 0.00000 67 2PX -0.00049 0.00000 0.00000 0.00000 0.00000 68 2PY -0.00050 0.00000 0.00000 0.00000 0.00000 69 2PZ -0.00015 0.00000 0.00000 0.00000 0.00000 70 3S -0.00150 0.00002 0.00003 -0.00003 -0.00002 71 3PX -0.00135 0.00000 -0.00001 0.00002 0.00000 72 3PY -0.00233 0.00000 0.00004 -0.00006 0.00000 73 3PZ -0.00045 0.00002 -0.00001 -0.00001 0.00000 74 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 75 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00006 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00002 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 0.00000 0.00000 0.00000 80 8 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 81 2S 0.00023 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00004 0.00000 0.00000 0.00000 0.00000 83 2S -0.00003 0.00000 0.00000 0.00000 -0.00001 84 10 C 1S 0.00005 0.00000 0.00000 0.00000 0.00000 85 2S -0.00079 0.00000 0.00000 0.00001 0.00000 86 2PX 0.00003 0.00000 0.00000 0.00003 0.00000 87 2PY -0.00003 0.00000 0.00000 0.00000 0.00000 88 2PZ -0.00112 0.00001 0.00000 0.00004 0.00000 89 3S 0.00182 0.00005 -0.00012 0.00023 0.00000 90 3PX -0.00127 0.00003 -0.00008 0.00023 0.00000 91 3PY 0.00000 0.00000 0.00000 0.00000 0.00002 92 3PZ -0.00149 0.00014 -0.00013 0.00024 0.00000 93 4XX 0.00016 0.00000 0.00000 0.00000 0.00000 94 4YY -0.00010 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00005 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00008 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00006 0.00000 0.00000 0.00000 0.00000 100 2S 0.00019 0.00000 0.00000 -0.00002 0.00000 101 12 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00001 -0.00001 103 13 H 1S 0.00017 0.00000 0.00002 0.00000 0.00002 104 2S 0.00033 0.00010 -0.00017 0.00015 0.00009 105 14 H 1S 0.02403 -0.00036 -0.00080 0.00180 0.00071 106 2S 0.01856 0.00032 -0.00129 0.00240 0.00016 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S -0.00001 0.00000 0.00000 0.00000 0.00000 109 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00009 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00031 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00005 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00004 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S -0.00002 0.00000 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00001 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00003 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 131 3S 0.00006 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00039 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00010 0.00000 0.00000 0.00000 0.00000 135 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S -0.00004 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00012 0.00000 0.00000 0.00000 0.00000 144 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00015 0.00000 0.00000 0.00000 0.00000 146 3S -0.00037 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00099 0.00001 0.00000 -0.00002 0.00000 148 3PY -0.00013 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00065 0.00001 0.00000 -0.00001 0.00000 150 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 151 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00002 0.00000 0.00000 0.00000 0.00000 157 2S -0.00062 0.00000 0.00000 0.00000 0.00000 158 2PX -0.00031 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ -0.00069 0.00000 0.00000 0.00001 0.00000 161 3S -0.00168 0.00000 -0.00002 0.00006 0.00000 162 3PX -0.00234 0.00000 -0.00003 0.00014 0.00000 163 3PY -0.00001 0.00000 0.00000 0.00000 0.00002 164 3PZ -0.00122 -0.00003 -0.00004 0.00012 0.00000 165 4XX -0.00005 0.00000 0.00000 0.00000 0.00000 166 4YY -0.00002 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00014 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00008 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 172 2S -0.00001 0.00000 0.00000 -0.00001 0.00000 173 22 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 174 2S -0.00023 0.00000 0.00000 0.00000 0.00000 175 2PX -0.00085 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 177 2PZ -0.00083 0.00000 0.00000 0.00000 0.00000 178 3S -0.00183 0.00000 0.00001 0.00000 0.00000 179 3PX -0.00410 0.00000 0.00000 0.00001 0.00000 180 3PY 0.00119 0.00000 0.00000 -0.00001 0.00000 181 3PZ -0.00299 0.00001 0.00000 0.00001 0.00000 182 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 183 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00005 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 187 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 189 2S 0.00042 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4XZ 0.00070 47 4YZ 0.00000 0.00134 48 5 C 1S -0.00002 -0.00014 2.05494 49 2S 0.00017 0.00145 -0.01338 0.32600 50 2PX 0.00110 0.00028 0.00000 0.00000 0.34894 51 2PY 0.00021 -0.00003 0.00000 0.00000 0.00000 52 2PZ 0.00021 0.00176 0.00000 0.00000 0.00000 53 3S 0.00000 0.00074 -0.03626 0.23449 0.00000 54 3PX 0.00069 0.00003 0.00000 0.00000 0.11485 55 3PY 0.00000 0.00005 0.00000 0.00000 0.00000 56 3PZ 0.00003 0.00010 0.00000 0.00000 0.00000 57 4XX 0.00000 -0.00005 -0.00092 -0.00901 0.00000 58 4YY -0.00004 0.00001 -0.00146 0.00117 0.00000 59 4ZZ 0.00005 -0.00009 -0.00109 -0.00530 0.00000 60 4XY 0.00002 0.00000 0.00000 0.00000 0.00000 61 4XZ -0.00003 -0.00003 0.00000 0.00000 0.00000 62 4YZ -0.00001 0.00002 0.00000 0.00000 0.00000 63 6 H 1S 0.00000 0.00006 -0.00197 0.03104 0.00168 64 2S -0.00001 0.00016 -0.00122 0.01265 0.00087 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 -0.00002 -0.00002 67 2PX 0.00000 0.00000 0.00000 -0.00002 -0.00001 68 2PY 0.00000 0.00000 0.00000 -0.00011 -0.00011 69 2PZ 0.00000 0.00000 0.00000 -0.00002 -0.00002 70 3S 0.00001 -0.00001 -0.00001 -0.00053 0.00050 71 3PX 0.00000 -0.00002 0.00000 -0.00025 0.00003 72 3PY -0.00001 0.00000 0.00009 -0.00230 -0.00058 73 3PZ 0.00001 -0.00002 0.00000 -0.00033 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00008 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00006 0.00021 84 10 C 1S 0.00000 0.00000 0.00000 -0.00020 -0.00048 85 2S 0.00001 0.00000 -0.00020 0.00515 0.00949 86 2PX 0.00002 0.00000 -0.00064 0.01323 0.00744 87 2PY 0.00000 0.00000 -0.00019 0.00380 0.00742 88 2PZ 0.00004 0.00000 -0.00062 0.01221 0.01972 89 3S 0.00007 -0.00001 0.00028 0.00640 0.00840 90 3PX 0.00004 -0.00001 -0.00067 0.01063 -0.00107 91 3PY 0.00000 -0.00006 -0.00022 0.00175 0.00522 92 3PZ 0.00016 -0.00001 -0.00061 0.01010 0.01285 93 4XX 0.00000 0.00000 -0.00001 0.00020 -0.00058 94 4YY 0.00000 0.00000 0.00000 -0.00018 -0.00015 95 4ZZ 0.00000 0.00000 -0.00001 0.00030 0.00102 96 4XY 0.00000 0.00000 -0.00003 0.00045 0.00019 97 4XZ 0.00000 0.00000 -0.00007 0.00120 0.00038 98 4YZ 0.00000 0.00000 -0.00003 0.00043 0.00066 99 11 H 1S 0.00000 0.00000 0.00000 -0.00014 -0.00004 100 2S 0.00000 0.00000 0.00018 -0.00271 0.00023 101 12 H 1S 0.00000 0.00000 0.00000 -0.00018 -0.00038 102 2S -0.00003 0.00000 0.00017 -0.00314 -0.00668 103 13 H 1S 0.00000 0.00006 0.00000 0.00000 0.00000 104 2S 0.00000 0.00029 0.00000 0.00013 -0.00001 105 14 H 1S 0.00150 0.00268 0.00000 -0.00021 -0.00005 106 2S 0.00026 0.00061 0.00026 -0.00353 -0.00095 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00002 113 3PX 0.00000 0.00000 0.00000 0.00001 0.00001 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00005 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 -0.00007 -0.00041 147 3PX -0.00001 0.00000 0.00000 -0.00022 -0.00135 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 149 3PZ 0.00000 0.00000 0.00000 -0.00002 -0.00019 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 -0.00009 0.00020 158 2PX 0.00000 0.00000 0.00000 0.00003 0.00187 159 2PY 0.00000 0.00000 0.00000 -0.00002 0.00023 160 2PZ 0.00001 0.00000 0.00000 0.00007 0.00122 161 3S 0.00002 0.00000 0.00014 -0.00004 0.00261 162 3PX 0.00005 0.00000 0.00009 -0.00126 0.00616 163 3PY 0.00000 0.00000 0.00000 -0.00033 0.00210 164 3PZ 0.00010 0.00000 0.00002 0.00072 0.00580 165 4XX 0.00000 0.00000 0.00000 0.00003 0.00008 166 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 167 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00002 168 4XY 0.00000 0.00000 0.00000 0.00001 0.00002 169 4XZ 0.00000 0.00000 0.00000 0.00003 0.00011 170 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 171 21 H 1S 0.00000 0.00000 0.00000 -0.00002 -0.00004 172 2S 0.00000 0.00000 0.00003 -0.00061 -0.00176 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 0.00001 0.00000 -0.00024 -0.00001 179 3PX 0.00000 -0.00001 0.00001 -0.00037 -0.00015 180 3PY 0.00000 0.00000 -0.00001 -0.00005 0.00030 181 3PZ 0.00001 0.00001 0.00000 -0.00029 -0.00014 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 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 0.00005 51 52 53 54 55 51 2PY 0.41139 52 2PZ 0.00000 0.39186 53 3S 0.00000 0.00000 0.29354 54 3PX 0.00000 0.00000 0.00000 0.13460 55 3PY 0.07561 0.00000 0.00000 0.00000 0.05435 56 3PZ 0.00000 0.09432 0.00000 0.00000 0.00000 57 4XX 0.00000 0.00000 -0.00634 0.00000 0.00000 58 4YY 0.00000 0.00000 0.00257 0.00000 0.00000 59 4ZZ 0.00000 0.00000 -0.00501 0.00000 0.00000 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.09663 0.00025 0.04211 0.00016 0.04339 64 2S 0.06397 -0.00001 0.02299 -0.00061 0.04211 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00004 66 2S -0.00008 -0.00002 -0.00029 -0.00019 -0.00092 67 2PX -0.00002 -0.00002 0.00030 0.00004 0.00112 68 2PY -0.00027 -0.00006 -0.00115 -0.00077 -0.00110 69 2PZ -0.00003 -0.00001 -0.00023 -0.00017 0.00066 70 3S -0.00351 -0.00080 -0.00131 0.00307 -0.00621 71 3PX -0.00004 -0.00033 0.00110 0.00056 0.00211 72 3PY -0.00465 -0.00096 -0.00452 -0.00001 -0.00398 73 3PZ -0.00042 0.00003 -0.00082 -0.00001 0.00054 74 4XX 0.00000 0.00000 -0.00002 0.00010 0.00000 75 4YY 0.00001 0.00001 0.00002 -0.00010 0.00004 76 4ZZ 0.00000 0.00000 0.00001 -0.00008 -0.00003 77 4XY 0.00002 0.00001 0.00001 0.00000 0.00000 78 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00002 79 4YZ 0.00001 0.00001 0.00004 0.00005 0.00002 80 8 H 1S 0.00000 0.00000 0.00005 0.00000 -0.00004 81 2S 0.00015 0.00016 0.00050 -0.00026 -0.00014 82 9 H 1S 0.00000 0.00000 -0.00003 0.00020 -0.00011 83 2S 0.00010 0.00001 -0.00016 0.00182 -0.00020 84 10 C 1S -0.00024 -0.00060 0.00005 -0.00012 -0.00021 85 2S 0.00422 0.01170 0.00399 0.00415 0.00297 86 2PX 0.00782 0.02213 0.01011 -0.00083 0.00089 87 2PY -0.00061 0.00603 0.00280 0.00414 -0.00148 88 2PZ 0.00706 0.00976 0.01394 0.00690 0.00184 89 3S 0.01039 0.01788 -0.00481 -0.00513 0.00621 90 3PX 0.00493 0.01370 0.00531 -0.00501 0.00062 91 3PY 0.00043 0.00356 0.00027 0.00442 -0.00069 92 3PZ 0.00454 -0.00081 0.00943 0.00661 0.00083 93 4XX 0.00027 0.00081 0.00088 -0.00132 0.00038 94 4YY -0.00006 -0.00016 -0.00033 0.00012 -0.00035 95 4ZZ 0.00026 -0.00066 -0.00007 0.00173 0.00001 96 4XY 0.00003 0.00068 0.00016 0.00000 0.00014 97 4XZ 0.00065 0.00044 0.00057 0.00000 0.00006 98 4YZ 0.00003 0.00025 0.00022 0.00015 0.00011 99 11 H 1S 0.00000 -0.00050 -0.00280 0.00059 0.00001 100 2S -0.00011 -0.00843 -0.01128 0.00426 -0.00019 101 12 H 1S -0.00001 -0.00009 -0.00075 -0.00496 0.00025 102 2S -0.00010 -0.00069 -0.00116 -0.01771 0.00063 103 13 H 1S 0.00000 0.00000 0.00011 0.00000 0.00005 104 2S 0.00019 0.00034 0.00160 -0.00013 0.00099 105 14 H 1S 0.00000 -0.00066 -0.00370 0.00035 -0.00008 106 2S 0.00000 -0.01002 -0.01436 0.00090 -0.00023 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00001 0.00000 109 2PX 0.00000 0.00000 0.00001 0.00002 0.00000 110 2PY 0.00000 0.00000 0.00001 0.00003 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00004 0.00019 0.00001 113 3PX 0.00000 0.00000 0.00000 0.00011 -0.00007 114 3PY 0.00000 0.00000 0.00003 0.00052 0.00000 115 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 116 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 -0.00003 -0.00004 -0.00002 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00009 0.00008 0.00007 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00001 -0.00001 128 2PX 0.00000 0.00000 0.00000 0.00001 -0.00002 129 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 -0.00003 0.00012 -0.00004 132 3PX 0.00000 0.00000 -0.00007 0.00007 -0.00023 133 3PY 0.00000 0.00000 -0.00004 0.00013 0.00002 134 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00002 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00001 0.00000 142 2S 0.00000 0.00000 0.00003 -0.00020 0.00002 143 2PX 0.00000 0.00000 -0.00041 -0.00134 -0.00007 144 2PY 0.00000 0.00000 -0.00001 0.00003 -0.00003 145 2PZ 0.00000 0.00000 -0.00010 -0.00016 -0.00002 146 3S 0.00000 0.00000 -0.00081 -0.00262 0.00001 147 3PX -0.00002 -0.00006 -0.00356 -0.00698 -0.00044 148 3PY -0.00001 0.00000 -0.00006 0.00021 -0.00023 149 3PZ 0.00000 0.00006 -0.00072 -0.00104 -0.00009 150 4XX 0.00000 0.00000 0.00001 0.00023 0.00000 151 4YY 0.00000 0.00000 0.00002 -0.00004 0.00000 152 4ZZ 0.00000 0.00000 0.00002 -0.00002 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00001 -0.00001 154 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00005 0.00000 -0.00001 157 2S 0.00001 0.00006 -0.00009 0.00035 0.00032 158 2PX 0.00027 0.00077 -0.00022 0.00670 0.00053 159 2PY -0.00001 0.00006 -0.00008 0.00093 0.00001 160 2PZ 0.00012 0.00032 0.00158 0.00586 0.00076 161 3S 0.00094 -0.00004 0.00281 0.00467 0.00185 162 3PX 0.00128 0.00484 -0.00116 0.00921 0.00120 163 3PY 0.00017 0.00095 -0.00008 0.00428 -0.00005 164 3PZ 0.00057 0.00028 0.00366 0.01035 0.00121 165 4XX 0.00002 0.00007 0.00050 0.00053 0.00019 166 4YY 0.00000 0.00000 -0.00008 -0.00013 -0.00002 167 4ZZ 0.00000 -0.00001 -0.00023 -0.00020 -0.00011 168 4XY 0.00000 0.00001 -0.00001 0.00005 0.00004 169 4XZ 0.00001 0.00003 0.00008 0.00028 0.00004 170 4YZ 0.00000 0.00000 0.00002 0.00007 0.00000 171 21 H 1S 0.00000 -0.00005 -0.00085 -0.00135 -0.00001 172 2S -0.00001 -0.00193 -0.00506 -0.00782 -0.00004 173 22 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 174 2S 0.00000 0.00000 -0.00003 -0.00021 -0.00001 175 2PX 0.00000 0.00000 0.00006 -0.00027 0.00037 176 2PY -0.00001 0.00000 -0.00004 -0.00041 0.00007 177 2PZ 0.00000 0.00000 -0.00007 -0.00043 0.00017 178 3S -0.00053 0.00006 -0.00063 -0.00028 -0.00030 179 3PX -0.00023 -0.00034 0.00011 -0.00120 0.00116 180 3PY -0.00029 0.00025 -0.00066 0.00185 -0.00036 181 3PZ -0.00013 0.00002 -0.00048 -0.00121 0.00043 182 4XX 0.00000 0.00000 0.00001 -0.00002 0.00003 183 4YY 0.00000 0.00000 0.00001 0.00001 0.00001 184 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00002 185 4XY 0.00000 0.00000 0.00000 0.00006 0.00002 186 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00001 187 4YZ 0.00000 0.00000 0.00001 0.00006 0.00001 188 23 H 1S 0.00000 0.00000 0.00001 0.00004 -0.00001 189 2S 0.00004 0.00005 0.00013 0.00076 -0.00011 56 57 58 59 60 56 3PZ 0.08687 57 4XX 0.00000 0.00127 58 4YY 0.00000 -0.00013 0.00185 59 4ZZ 0.00000 0.00007 -0.00028 0.00134 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00038 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00025 -0.00100 0.00749 -0.00121 0.00018 64 2S -0.00009 -0.00193 0.00679 -0.00286 0.00003 65 7 C 1S 0.00003 0.00000 0.00000 0.00000 0.00000 66 2S -0.00047 0.00000 0.00001 0.00000 0.00000 67 2PX -0.00065 0.00000 0.00000 0.00000 0.00000 68 2PY -0.00094 -0.00001 0.00005 -0.00001 0.00003 69 2PZ 0.00002 0.00000 0.00000 0.00000 0.00000 70 3S -0.00390 -0.00008 0.00027 -0.00006 0.00004 71 3PX -0.00137 0.00000 -0.00001 -0.00001 0.00000 72 3PY -0.00237 -0.00013 0.00057 -0.00012 0.00010 73 3PZ 0.00059 -0.00002 0.00002 0.00001 0.00001 74 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00003 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00006 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00007 0.00000 0.00000 0.00000 0.00000 81 2S 0.00109 0.00001 -0.00002 0.00000 0.00000 82 9 H 1S 0.00004 0.00000 0.00000 0.00000 0.00000 83 2S 0.00028 0.00000 -0.00002 0.00001 -0.00001 84 10 C 1S -0.00038 -0.00002 0.00001 -0.00001 -0.00002 85 2S 0.00604 0.00042 -0.00028 0.00022 0.00037 86 2PX 0.01048 -0.00061 -0.00027 0.00060 0.00020 87 2PY 0.00316 0.00035 -0.00006 0.00030 0.00004 88 2PZ -0.00057 0.00093 -0.00028 -0.00077 0.00058 89 3S 0.01216 0.00131 -0.00156 0.00064 0.00018 90 3PX 0.00828 -0.00060 -0.00062 0.00079 0.00000 91 3PY 0.00153 0.00037 -0.00036 0.00021 0.00009 92 3PZ -0.00343 0.00097 -0.00059 -0.00074 0.00014 93 4XX 0.00124 0.00005 -0.00002 -0.00009 -0.00001 94 4YY -0.00033 -0.00003 0.00002 -0.00003 0.00000 95 4ZZ -0.00087 -0.00010 -0.00004 0.00005 -0.00002 96 4XY 0.00018 -0.00003 0.00000 0.00000 0.00000 97 4XZ 0.00000 -0.00003 -0.00002 -0.00002 0.00002 98 4YZ 0.00000 0.00001 0.00000 -0.00003 0.00000 99 11 H 1S -0.00303 -0.00001 0.00000 0.00011 0.00000 100 2S -0.01435 -0.00034 -0.00014 0.00103 -0.00001 101 12 H 1S -0.00047 0.00013 0.00000 -0.00001 0.00000 102 2S 0.00030 0.00093 -0.00012 -0.00025 -0.00002 103 13 H 1S 0.00019 0.00000 0.00000 0.00000 0.00000 104 2S 0.00242 0.00000 -0.00002 0.00001 0.00000 105 14 H 1S -0.00328 0.00001 -0.00001 0.00009 0.00000 106 2S -0.01419 0.00032 -0.00036 0.00050 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00001 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00006 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00001 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S -0.00002 0.00000 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S -0.00005 0.00000 0.00000 0.00000 0.00000 143 2PX -0.00013 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00014 0.00000 0.00000 0.00000 0.00000 146 3S -0.00035 0.00000 0.00000 0.00000 0.00000 147 3PX -0.00072 0.00005 0.00000 0.00000 0.00000 148 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00126 0.00001 0.00000 0.00000 0.00000 150 4XX 0.00002 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S -0.00008 0.00000 0.00000 0.00000 0.00000 157 2S 0.00091 0.00002 0.00000 0.00000 0.00000 158 2PX 0.00442 0.00007 -0.00001 0.00001 0.00002 159 2PY 0.00082 0.00002 0.00000 0.00000 0.00000 160 2PZ 0.00060 0.00005 0.00000 0.00000 0.00001 161 3S 0.00257 0.00019 -0.00014 0.00001 0.00002 162 3PX 0.00994 0.00050 -0.00024 0.00010 0.00004 163 3PY 0.00215 0.00013 0.00000 -0.00004 0.00000 164 3PZ -0.00078 0.00022 -0.00005 -0.00002 0.00004 165 4XX 0.00046 0.00000 0.00000 0.00000 0.00000 166 4YY -0.00009 0.00000 0.00000 0.00000 0.00000 167 4ZZ -0.00011 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00003 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00003 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S -0.00053 0.00000 0.00000 0.00000 0.00000 172 2S -0.00547 -0.00003 -0.00001 0.00011 0.00000 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S -0.00009 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 176 2PY -0.00034 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00002 0.00000 0.00002 0.00000 0.00000 179 3PX -0.00058 0.00001 -0.00002 0.00004 0.00001 180 3PY 0.00013 0.00000 0.00003 -0.00003 0.00000 181 3PZ -0.00008 0.00003 -0.00001 0.00001 0.00001 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00004 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000 189 2S 0.00058 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 4XZ 0.00090 62 4YZ 0.00000 0.00071 63 6 H 1S 0.00001 0.00002 0.21689 64 2S 0.00000 0.00001 0.11507 0.16312 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 2.05093 66 2S 0.00000 0.00000 0.00000 0.00006 -0.01173 67 2PX 0.00000 0.00000 0.00000 0.00002 0.00000 68 2PY -0.00001 0.00002 0.00000 0.00028 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 70 3S 0.00000 0.00003 0.00008 0.00133 -0.03468 71 3PX 0.00000 0.00001 0.00000 0.00008 0.00000 72 3PY -0.00006 0.00008 0.00023 0.00299 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00013 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00136 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00123 76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00136 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00165 81 2S 0.00000 0.00000 0.00000 -0.00016 -0.00051 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00167 83 2S 0.00000 0.00000 0.00000 -0.00010 -0.00062 84 10 C 1S -0.00007 -0.00003 0.00000 0.00017 0.00000 85 2S 0.00108 0.00043 -0.00012 -0.00247 -0.00013 86 2PX 0.00032 0.00066 -0.00015 -0.00265 0.00000 87 2PY 0.00059 0.00003 -0.00028 -0.00439 -0.00105 88 2PZ 0.00036 0.00028 -0.00011 -0.00188 0.00000 89 3S 0.00073 0.00027 -0.00433 -0.01674 0.00033 90 3PX 0.00000 0.00019 -0.00193 -0.00635 0.00000 91 3PY 0.00017 0.00005 -0.00115 -0.00515 -0.00140 92 3PZ 0.00000 0.00000 -0.00145 -0.00463 0.00000 93 4XX 0.00003 -0.00001 0.00000 -0.00017 0.00000 94 4YY -0.00004 0.00000 0.00004 0.00064 -0.00011 95 4ZZ -0.00001 -0.00002 -0.00001 -0.00018 0.00000 96 4XY 0.00000 0.00000 0.00002 0.00005 0.00000 97 4XZ 0.00002 0.00001 0.00000 -0.00006 0.00000 98 4YZ 0.00000 0.00000 0.00002 0.00005 0.00000 99 11 H 1S 0.00002 0.00000 -0.00001 -0.00029 0.00000 100 2S -0.00005 -0.00003 -0.00039 -0.00053 0.00010 101 12 H 1S 0.00003 0.00000 0.00000 -0.00011 0.00000 102 2S 0.00001 -0.00001 -0.00016 -0.00027 0.00014 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 -0.00014 0.00000 105 14 H 1S 0.00003 -0.00001 -0.00002 -0.00108 0.00000 106 2S 0.00013 -0.00003 -0.00105 -0.00576 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 113 3PX 0.00000 0.00000 0.00000 -0.00002 0.00000 114 3PY 0.00000 0.00000 0.00000 -0.00003 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00004 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00004 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 -0.00001 0.00036 0.00000 147 3PX 0.00000 0.00000 -0.00001 0.00001 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00025 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00003 0.00000 150 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 157 2S 0.00003 0.00000 0.00000 -0.00014 0.00000 158 2PX 0.00011 0.00001 -0.00001 -0.00057 0.00000 159 2PY 0.00002 0.00000 -0.00001 -0.00047 0.00000 160 2PZ 0.00002 0.00001 0.00000 -0.00021 0.00000 161 3S 0.00013 0.00000 -0.00045 -0.00291 0.00000 162 3PX 0.00025 0.00006 -0.00066 -0.00300 0.00001 163 3PY 0.00005 -0.00001 0.00017 0.00034 0.00000 164 3PZ 0.00003 0.00000 -0.00012 -0.00089 0.00000 165 4XX 0.00000 0.00000 0.00000 -0.00003 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00005 0.00000 167 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 171 21 H 1S 0.00001 0.00000 0.00000 -0.00013 0.00000 172 2S 0.00006 0.00000 -0.00007 0.00021 0.00000 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00001 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00004 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00001 0.00001 0.00001 0.00040 0.00001 179 3PX 0.00005 0.00001 0.00000 0.00007 0.00004 180 3PY -0.00003 0.00000 0.00003 0.00037 0.00000 181 3PZ 0.00001 0.00000 0.00000 0.00002 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 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 -0.00004 0.00000 66 67 68 69 70 66 2S 0.30675 67 2PX 0.00000 0.39946 68 2PY 0.00000 0.00000 0.38112 69 2PZ 0.00000 0.00000 0.00000 0.40015 70 3S 0.23023 0.00000 0.00000 0.00000 0.31660 71 3PX 0.00000 0.10534 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.09958 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.10200 0.00000 74 4XX -0.00117 0.00000 0.00000 0.00000 0.00038 75 4YY -0.00373 0.00000 0.00000 0.00000 -0.00323 76 4ZZ -0.00110 0.00000 0.00000 0.00000 -0.00091 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.02726 0.00377 0.01180 0.08205 0.02945 81 2S 0.00973 0.00277 0.00737 0.05511 -0.00242 82 9 H 1S 0.02754 0.08143 0.00962 0.00595 0.03249 83 2S 0.01033 0.05295 0.00574 0.00401 0.00684 84 10 C 1S -0.00013 0.00000 -0.00105 0.00000 0.00033 85 2S 0.00357 0.00000 0.02296 0.00000 0.00284 86 2PX 0.00000 0.00014 0.00000 0.00000 0.00000 87 2PY 0.02296 0.00000 0.07743 0.00000 0.02725 88 2PZ 0.00000 0.00000 0.00000 0.00027 0.00000 89 3S 0.00284 0.00000 0.02725 0.00000 -0.01130 90 3PX 0.00000 -0.00174 0.00000 0.00000 0.00000 91 3PY 0.02012 0.00000 0.03429 0.00000 0.01588 92 3PZ 0.00000 0.00000 0.00000 -0.00119 0.00000 93 4XX -0.00023 0.00000 -0.00059 0.00000 -0.00138 94 4YY 0.00253 0.00000 0.00253 0.00000 0.00379 95 4ZZ -0.00022 0.00000 -0.00062 0.00000 -0.00065 96 4XY 0.00000 0.00109 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00109 0.00000 99 11 H 1S -0.00011 -0.00001 -0.00033 -0.00012 -0.00129 100 2S -0.00182 -0.00019 -0.00489 -0.00167 -0.00248 101 12 H 1S -0.00013 -0.00014 -0.00033 -0.00001 -0.00222 102 2S -0.00231 -0.00158 -0.00474 -0.00023 -0.00949 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00008 104 2S 0.00008 0.00013 0.00001 0.00027 0.00142 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00001 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00002 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00000 0.00003 132 3PX 0.00000 0.00001 0.00000 0.00000 0.00014 133 3PY 0.00000 0.00000 0.00000 0.00000 -0.00002 134 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00001 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00007 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 149 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 -0.00005 158 2PX 0.00000 -0.00001 0.00000 0.00000 -0.00069 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00006 160 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 161 3S -0.00006 -0.00015 -0.00004 0.00001 -0.00107 162 3PX -0.00045 -0.00059 -0.00004 0.00003 -0.00499 163 3PY 0.00004 -0.00006 -0.00001 0.00000 0.00095 164 3PZ -0.00001 -0.00002 -0.00001 -0.00002 -0.00021 165 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 168 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 172 2S 0.00002 0.00000 -0.00001 -0.00002 0.00065 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00002 174 2S 0.00000 -0.00002 0.00000 0.00000 -0.00057 175 2PX -0.00003 -0.00009 0.00000 0.00000 -0.00076 176 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 177 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 178 3S -0.00039 -0.00103 0.00001 -0.00005 -0.00286 179 3PX -0.00054 -0.00093 -0.00001 -0.00001 -0.00326 180 3PY -0.00001 -0.00007 -0.00005 0.00000 -0.00007 181 3PZ -0.00004 -0.00012 0.00000 -0.00009 -0.00021 182 4XX 0.00000 0.00001 0.00000 0.00000 0.00002 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 -0.00001 0.00000 0.00000 -0.00035 189 2S -0.00012 0.00003 0.00002 0.00017 -0.00165 71 72 73 74 75 71 3PX 0.08895 72 3PY 0.00000 0.08740 73 3PZ 0.00000 0.00000 0.08364 74 4XX 0.00000 0.00000 0.00000 0.00161 75 4YY 0.00000 0.00000 0.00000 -0.00013 0.00123 76 4ZZ 0.00000 0.00000 0.00000 -0.00022 -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 H 1S 0.00216 0.00757 0.05193 -0.00099 -0.00081 81 2S 0.00260 0.00718 0.05287 -0.00306 -0.00121 82 9 H 1S 0.05357 0.00702 0.00302 0.00518 -0.00087 83 2S 0.05341 0.00608 0.00314 0.00547 -0.00159 84 10 C 1S 0.00000 -0.00140 0.00000 0.00000 -0.00011 85 2S 0.00000 0.02012 0.00000 -0.00023 0.00253 86 2PX -0.00173 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.03429 0.00000 -0.00059 0.00253 88 2PZ 0.00000 0.00000 -0.00119 0.00000 0.00000 89 3S 0.00000 0.01588 0.00000 -0.00138 0.00379 90 3PX -0.00450 0.00000 0.00000 0.00000 0.00000 91 3PY 0.00000 0.01485 0.00000 -0.00137 0.00190 92 3PZ 0.00000 0.00000 -0.00302 0.00000 0.00000 93 4XX 0.00000 -0.00137 0.00000 0.00000 -0.00001 94 4YY 0.00000 0.00190 0.00000 -0.00001 -0.00003 95 4ZZ 0.00000 -0.00137 0.00000 0.00000 -0.00002 96 4XY 0.00077 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00071 0.00000 0.00000 99 11 H 1S -0.00003 -0.00262 -0.00133 0.00000 0.00002 100 2S -0.00029 -0.00791 -0.00418 0.00024 -0.00015 101 12 H 1S -0.00148 -0.00193 -0.00002 -0.00001 0.00003 102 2S -0.00415 -0.00662 -0.00039 -0.00008 -0.00005 103 13 H 1S 0.00010 0.00002 0.00012 0.00000 0.00000 104 2S 0.00127 0.00016 0.00196 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00003 -0.00001 -0.00009 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00001 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00013 0.00001 0.00000 0.00000 0.00000 132 3PX 0.00000 0.00002 0.00006 0.00000 0.00000 133 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 134 3PZ -0.00001 0.00000 0.00005 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00001 0.00000 0.00000 0.00000 147 3PX 0.00002 0.00002 0.00001 0.00000 0.00000 148 3PY 0.00002 0.00001 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00001 0.00001 0.00000 0.00000 158 2PX -0.00016 0.00000 0.00003 0.00000 0.00000 159 2PY -0.00001 -0.00002 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00001 -0.00005 0.00000 0.00000 161 3S -0.00024 -0.00032 0.00008 0.00001 0.00000 162 3PX -0.00061 0.00039 0.00016 0.00003 -0.00001 163 3PY -0.00019 -0.00007 -0.00002 0.00000 0.00000 164 3PZ -0.00001 -0.00001 -0.00026 0.00000 0.00000 165 4XX 0.00002 0.00000 0.00000 0.00000 0.00000 166 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S -0.00002 0.00000 -0.00001 0.00000 0.00000 172 2S -0.00022 -0.00004 -0.00021 0.00001 0.00000 173 22 C 1S 0.00005 0.00000 0.00000 0.00000 0.00000 174 2S -0.00086 0.00001 -0.00002 0.00000 0.00000 175 2PX -0.00006 0.00006 -0.00003 0.00002 0.00000 176 2PY -0.00002 -0.00012 0.00000 0.00000 0.00000 177 2PZ -0.00005 0.00000 -0.00015 0.00000 0.00000 178 3S -0.00331 0.00010 -0.00013 0.00014 -0.00001 179 3PX 0.00013 0.00014 -0.00007 0.00044 -0.00009 180 3PY -0.00011 -0.00044 0.00000 0.00001 0.00000 181 3PZ -0.00021 0.00001 -0.00061 0.00003 0.00000 182 4XX 0.00011 0.00000 0.00001 0.00000 0.00000 183 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 184 4ZZ -0.00002 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S -0.00019 -0.00006 -0.00020 0.00000 0.00000 189 2S 0.00045 0.00004 -0.00017 -0.00009 0.00001 76 77 78 79 80 76 4ZZ 0.00156 77 4XY 0.00000 0.00089 78 4XZ 0.00000 0.00000 0.00065 79 4YZ 0.00000 0.00000 0.00000 0.00095 80 8 H 1S 0.00520 0.00006 0.00045 0.00199 0.21677 81 2S 0.00568 0.00002 0.00009 0.00044 0.11803 82 9 H 1S -0.00094 0.00172 0.00078 0.00010 -0.00052 83 2S -0.00261 0.00038 0.00015 0.00003 -0.00805 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S -0.00022 0.00000 0.00000 0.00000 -0.00011 86 2PX 0.00000 0.00109 0.00000 0.00000 -0.00001 87 2PY -0.00062 0.00000 0.00000 0.00000 -0.00033 88 2PZ 0.00000 0.00000 0.00000 0.00109 -0.00012 89 3S -0.00065 0.00000 0.00000 0.00000 -0.00129 90 3PX 0.00000 0.00077 0.00000 0.00000 -0.00003 91 3PY -0.00137 0.00000 0.00000 0.00000 -0.00262 92 3PZ 0.00000 0.00000 0.00000 0.00071 -0.00133 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY -0.00002 0.00000 0.00000 0.00000 0.00002 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 -0.00014 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 -0.00015 0.00006 99 11 H 1S 0.00000 0.00000 0.00000 0.00006 -0.00004 100 2S -0.00007 0.00002 0.00000 0.00030 -0.00166 101 12 H 1S 0.00000 0.00006 0.00000 0.00001 0.00000 102 2S 0.00021 0.00029 0.00000 0.00003 0.00037 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00002 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00002 162 3PX 0.00000 0.00001 0.00000 0.00000 0.00001 163 3PY -0.00001 0.00000 0.00000 0.00000 -0.00003 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S -0.00003 0.00000 0.00000 0.00000 -0.00045 179 3PX -0.00011 0.00000 0.00000 0.00000 -0.00048 180 3PY 0.00000 -0.00001 0.00000 0.00000 -0.00014 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 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 0.00005 0.00000 0.00001 0.00000 0.00081 81 82 83 84 85 81 2S 0.17240 82 9 H 1S -0.00875 0.21519 83 2S -0.02613 0.11332 0.15964 84 10 C 1S 0.00010 0.00000 0.00014 2.05093 85 2S -0.00181 -0.00013 -0.00231 -0.01173 0.30675 86 2PX -0.00019 -0.00014 -0.00158 0.00000 0.00000 87 2PY -0.00489 -0.00033 -0.00474 0.00000 0.00000 88 2PZ -0.00166 -0.00001 -0.00024 0.00000 0.00000 89 3S -0.00249 -0.00222 -0.00949 -0.03468 0.23023 90 3PX -0.00029 -0.00148 -0.00415 0.00000 0.00000 91 3PY -0.00791 -0.00193 -0.00662 0.00000 0.00000 92 3PZ -0.00417 -0.00002 -0.00039 0.00000 0.00000 93 4XX 0.00024 -0.00001 -0.00008 -0.00136 -0.00117 94 4YY -0.00015 0.00003 -0.00005 -0.00123 -0.00373 95 4ZZ -0.00007 0.00000 0.00021 -0.00136 -0.00110 96 4XY 0.00002 0.00006 0.00029 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00030 0.00001 0.00003 0.00000 0.00000 99 11 H 1S -0.00166 0.00000 0.00037 -0.00165 0.02726 100 2S -0.00812 0.00043 0.00391 -0.00051 0.00973 101 12 H 1S 0.00043 -0.00005 -0.00190 -0.00167 0.02754 102 2S 0.00391 -0.00190 -0.00682 -0.00062 0.01033 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00018 0.00000 -0.00006 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00002 0.00000 0.00000 0.00000 0.00008 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00005 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00014 0.00000 -0.00002 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ -0.00006 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00002 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00008 0.00000 0.00001 0.00000 -0.00003 159 2PY -0.00003 0.00000 0.00000 0.00000 0.00000 160 2PZ -0.00002 0.00000 0.00000 0.00000 0.00000 161 3S 0.00031 0.00000 0.00004 0.00001 -0.00039 162 3PX 0.00085 0.00000 0.00029 0.00004 -0.00054 163 3PY -0.00059 0.00000 0.00001 0.00000 -0.00001 164 3PZ -0.00014 0.00000 0.00002 0.00000 -0.00004 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 172 2S -0.00048 0.00000 0.00001 0.00000 -0.00012 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S -0.00009 0.00000 0.00002 0.00000 0.00000 175 2PX -0.00046 0.00000 0.00011 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00016 0.00000 0.00001 0.00000 0.00000 178 3S -0.00210 0.00001 0.00046 0.00000 -0.00006 179 3PX -0.00172 0.00003 0.00124 0.00001 -0.00045 180 3PY -0.00058 0.00000 0.00011 0.00000 0.00004 181 3PZ 0.00049 0.00000 0.00012 0.00000 -0.00001 182 4XX -0.00004 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00002 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00064 0.00000 0.00000 0.00000 0.00000 189 2S 0.00646 -0.00001 -0.00027 0.00000 0.00002 86 87 88 89 90 86 2PX 0.39946 87 2PY 0.00000 0.38112 88 2PZ 0.00000 0.00000 0.40015 89 3S 0.00000 0.00000 0.00000 0.31661 90 3PX 0.10533 0.00000 0.00000 0.00000 0.08894 91 3PY 0.00000 0.09958 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.10200 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00038 0.00000 94 4YY 0.00000 0.00000 0.00000 -0.00323 0.00000 95 4ZZ 0.00000 0.00000 0.00000 -0.00091 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00378 0.01177 0.08207 0.02945 0.00217 100 2S 0.00277 0.00735 0.05512 -0.00242 0.00261 101 12 H 1S 0.08144 0.00963 0.00594 0.03249 0.05358 102 2S 0.05295 0.00575 0.00400 0.00684 0.05341 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00001 -0.00003 105 14 H 1S 0.00000 0.00000 0.00000 0.00008 0.00010 106 2S 0.00013 0.00001 0.00027 0.00142 0.00127 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 -0.00001 -0.00001 113 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00001 0.00000 132 3PX 0.00000 0.00000 0.00000 0.00007 0.00002 133 3PY 0.00000 0.00000 0.00000 0.00001 0.00002 134 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00003 0.00013 147 3PX 0.00001 0.00000 0.00000 0.00014 0.00000 148 3PY 0.00000 0.00000 0.00000 -0.00002 -0.00002 149 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00001 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00002 0.00005 157 2S -0.00002 0.00000 0.00000 -0.00057 -0.00086 158 2PX -0.00009 0.00000 0.00000 -0.00076 -0.00006 159 2PY 0.00000 0.00000 0.00000 -0.00002 -0.00002 160 2PZ 0.00000 0.00000 0.00000 -0.00003 -0.00005 161 3S -0.00103 0.00001 -0.00005 -0.00286 -0.00331 162 3PX -0.00093 -0.00001 -0.00001 -0.00326 0.00013 163 3PY -0.00007 -0.00005 0.00000 -0.00007 -0.00011 164 3PZ -0.00012 0.00000 -0.00009 -0.00021 -0.00021 165 4XX 0.00001 0.00000 0.00000 0.00002 0.00011 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 167 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00002 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S -0.00001 0.00000 0.00000 -0.00035 -0.00019 172 2S 0.00003 0.00002 0.00017 -0.00165 0.00045 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 -0.00005 0.00000 175 2PX -0.00001 0.00000 0.00000 -0.00069 -0.00016 176 2PY 0.00000 0.00000 0.00000 0.00006 -0.00001 177 2PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 178 3S -0.00015 -0.00004 0.00001 -0.00107 -0.00023 179 3PX -0.00059 -0.00004 0.00003 -0.00499 -0.00060 180 3PY -0.00006 -0.00001 0.00000 0.00095 -0.00019 181 3PZ -0.00002 -0.00001 -0.00002 -0.00021 -0.00001 182 4XX 0.00000 0.00000 0.00000 -0.00001 0.00002 183 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 184 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 185 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00002 -0.00002 189 2S 0.00000 -0.00001 -0.00002 0.00065 -0.00022 91 92 93 94 95 91 3PY 0.08740 92 3PZ 0.00000 0.08364 93 4XX 0.00000 0.00000 0.00161 94 4YY 0.00000 0.00000 -0.00013 0.00123 95 4ZZ 0.00000 0.00000 -0.00022 -0.00010 0.00156 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00756 0.05195 -0.00099 -0.00081 0.00520 100 2S 0.00717 0.05288 -0.00306 -0.00121 0.00568 101 12 H 1S 0.00703 0.00301 0.00518 -0.00087 -0.00094 102 2S 0.00609 0.00313 0.00547 -0.00158 -0.00262 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00001 -0.00009 0.00000 0.00000 0.00000 105 14 H 1S 0.00002 0.00012 0.00000 0.00000 0.00000 106 2S 0.00016 0.00197 0.00000 0.00000 -0.00002 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00001 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00002 0.00001 0.00000 0.00000 0.00000 133 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00001 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00002 0.00006 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00005 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00001 -0.00002 0.00000 0.00000 0.00000 158 2PX 0.00006 -0.00003 0.00002 0.00000 0.00000 159 2PY -0.00012 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 -0.00015 0.00000 0.00000 0.00000 161 3S 0.00010 -0.00013 0.00014 -0.00001 -0.00003 162 3PX 0.00014 -0.00007 0.00044 -0.00009 -0.00011 163 3PY -0.00044 0.00000 0.00001 0.00000 0.00000 164 3PZ 0.00000 -0.00061 0.00003 0.00000 0.00000 165 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S -0.00006 -0.00020 0.00000 0.00000 0.00000 172 2S 0.00004 -0.00017 -0.00009 0.00001 0.00005 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00001 0.00001 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 176 2PY -0.00002 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00001 -0.00005 0.00000 0.00000 0.00000 178 3S -0.00032 0.00008 0.00001 0.00000 0.00000 179 3PX 0.00039 0.00016 0.00003 -0.00001 0.00000 180 3PY -0.00007 -0.00002 0.00000 0.00000 -0.00001 181 3PZ -0.00001 -0.00026 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 189 2S -0.00004 -0.00021 0.00001 0.00000 0.00000 96 97 98 99 100 96 4XY 0.00089 97 4XZ 0.00000 0.00065 98 4YZ 0.00000 0.00000 0.00095 99 11 H 1S 0.00006 0.00046 0.00199 0.21677 100 2S 0.00002 0.00009 0.00044 0.11803 0.17241 101 12 H 1S 0.00172 0.00078 0.00010 -0.00052 -0.00875 102 2S 0.00038 0.00015 0.00003 -0.00805 -0.02613 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00002 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 -0.00018 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00005 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00014 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 -0.00009 158 2PX 0.00000 0.00000 0.00000 -0.00001 -0.00046 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00016 161 3S 0.00000 0.00000 0.00000 -0.00045 -0.00210 162 3PX 0.00000 0.00000 0.00000 -0.00048 -0.00172 163 3PY -0.00001 0.00000 0.00000 -0.00014 -0.00058 164 3PZ 0.00000 0.00000 0.00000 0.00009 0.00049 165 4XX 0.00000 0.00000 0.00000 0.00000 -0.00004 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00064 172 2S 0.00000 0.00001 0.00000 0.00081 0.00647 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00002 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00008 176 2PY 0.00000 0.00000 0.00000 0.00000 -0.00003 177 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 178 3S 0.00000 0.00000 0.00000 0.00002 0.00031 179 3PX 0.00001 0.00000 0.00000 0.00001 0.00085 180 3PY 0.00000 0.00000 0.00000 -0.00003 -0.00059 181 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00014 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 189 2S 0.00000 0.00000 0.00000 -0.00002 -0.00048 101 102 103 104 105 101 12 H 1S 0.21519 102 2S 0.11332 0.15964 103 13 H 1S 0.00000 0.00000 0.21724 104 2S 0.00000 0.00000 0.11525 0.16428 105 14 H 1S 0.00000 0.00000 -0.00001 -0.00090 0.21724 106 2S 0.00000 -0.00006 -0.00090 -0.00524 0.11525 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 113 3PX 0.00000 0.00000 0.00001 0.00008 0.00001 114 3PY 0.00000 0.00000 0.00000 0.00005 0.00000 115 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00001 0.00008 0.00001 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00003 0.00000 131 3S 0.00000 0.00000 0.00000 0.00019 0.00000 132 3PX 0.00000 0.00000 -0.00001 0.00014 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 -0.00002 0.00013 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 147 3PX 0.00000 -0.00002 0.00000 0.00000 -0.00001 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00002 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00002 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00011 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00001 0.00000 -0.00001 0.00000 161 3S 0.00001 0.00046 0.00000 0.00012 -0.00001 162 3PX 0.00003 0.00124 0.00000 -0.00010 0.00003 163 3PY 0.00000 0.00011 0.00000 0.00017 0.00001 164 3PZ 0.00000 0.00012 0.00001 0.00006 -0.00004 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S -0.00001 -0.00027 0.00000 0.00001 0.00000 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00001 0.00000 175 2PX 0.00000 0.00001 0.00000 0.00003 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00005 0.00000 178 3S 0.00000 0.00004 -0.00001 -0.00029 0.00000 179 3PX 0.00000 0.00029 0.00003 0.00045 0.00000 180 3PY 0.00000 0.00001 0.00001 0.00014 0.00000 181 3PZ 0.00000 0.00002 -0.00004 -0.00034 0.00001 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 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 -0.00010 0.00000 106 107 108 109 110 106 2S 0.16428 107 15 C 1S 0.00000 2.04988 108 2S 0.00000 -0.01438 0.34507 109 2PX 0.00000 0.00000 0.00000 0.38989 110 2PY 0.00000 0.00000 0.00000 0.00000 0.29479 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00001 -0.02752 0.21128 0.00000 0.00000 113 3PX 0.00008 0.00000 0.00000 0.07400 0.00000 114 3PY 0.00005 0.00000 0.00000 0.00000 0.04064 115 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 -0.00134 -0.00129 0.00000 0.00000 117 4YY 0.00000 -0.00104 -0.00714 0.00000 0.00000 118 4ZZ 0.00000 -0.00144 0.00069 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 -0.00180 0.03145 0.06344 0.00000 123 2S 0.00000 -0.00075 0.01102 0.03860 0.00000 124 17 H 1S 0.00000 -0.00195 0.03454 0.00452 0.00000 125 2S 0.00008 -0.00120 0.01835 0.00138 0.00000 126 18 O 1S 0.00000 0.00000 -0.00002 -0.00021 -0.00042 127 2S 0.00000 -0.00001 0.00026 0.00431 0.00845 128 2PX 0.00000 -0.00009 0.00486 0.00280 0.01807 129 2PY 0.00000 -0.00022 0.01278 0.01956 0.02363 130 2PZ 0.00000 -0.00001 0.00044 0.00092 0.00240 131 3S -0.00001 0.00079 -0.01391 0.00530 0.00750 132 3PX 0.00000 -0.00067 0.00715 -0.00185 0.01886 133 3PY 0.00000 -0.00307 0.03008 0.02630 0.01948 134 3PZ -0.00001 -0.00002 -0.00002 0.00031 0.00196 135 4XX 0.00000 -0.00001 0.00015 -0.00040 -0.00013 136 4YY 0.00000 -0.00016 0.00282 0.00333 0.00188 137 4ZZ 0.00000 0.00000 -0.00022 -0.00025 -0.00030 138 4XY 0.00000 -0.00013 0.00151 0.00008 0.00119 139 4XZ 0.00000 0.00000 0.00003 -0.00002 -0.00003 140 4YZ 0.00000 -0.00001 0.00013 0.00010 -0.00003 141 19 O 1S 0.00000 0.00000 -0.00002 -0.00021 -0.00042 142 2S 0.00000 -0.00001 0.00026 0.00431 0.00844 143 2PX 0.00000 -0.00009 0.00486 0.00280 0.01806 144 2PY 0.00000 -0.00022 0.01278 0.01956 0.02363 145 2PZ 0.00003 -0.00001 0.00044 0.00092 0.00240 146 3S 0.00019 0.00079 -0.01391 0.00530 0.00750 147 3PX 0.00014 -0.00067 0.00715 -0.00184 0.01887 148 3PY 0.00000 -0.00307 0.03007 0.02630 0.01948 149 3PZ 0.00013 -0.00002 -0.00002 0.00031 0.00196 150 4XX 0.00000 -0.00001 0.00015 -0.00040 -0.00013 151 4YY 0.00000 -0.00016 0.00282 0.00333 0.00188 152 4ZZ -0.00001 0.00000 -0.00022 -0.00025 -0.00030 153 4XY 0.00000 -0.00013 0.00151 0.00008 0.00119 154 4XZ 0.00000 0.00000 0.00003 -0.00002 -0.00003 155 4YZ 0.00000 -0.00001 0.00013 0.00010 -0.00003 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00001 0.00000 -0.00017 -0.00050 -0.00005 158 2PX 0.00003 0.00000 -0.00052 -0.00057 -0.00033 159 2PY 0.00000 0.00000 -0.00020 -0.00023 -0.00001 160 2PZ 0.00005 0.00000 0.00001 -0.00040 -0.00024 161 3S -0.00029 0.00007 -0.00077 -0.00349 0.00049 162 3PX 0.00045 0.00024 -0.00343 -0.00246 -0.00178 163 3PY 0.00014 0.00007 -0.00115 -0.00025 -0.00087 164 3PZ -0.00034 -0.00002 0.00097 -0.00079 -0.00083 165 4XX 0.00000 0.00000 0.00004 0.00014 0.00003 166 4YY 0.00000 0.00000 -0.00001 -0.00003 0.00000 167 4ZZ 0.00000 0.00000 0.00001 0.00003 0.00001 168 4XY 0.00000 0.00000 0.00002 0.00007 0.00000 169 4XZ 0.00000 0.00000 0.00001 0.00008 -0.00001 170 4YZ 0.00000 0.00000 0.00002 0.00005 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S -0.00010 0.00000 0.00019 0.00031 0.00014 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 -0.00017 -0.00050 -0.00005 175 2PX 0.00000 0.00000 -0.00052 -0.00057 -0.00033 176 2PY 0.00000 0.00000 -0.00020 -0.00023 -0.00001 177 2PZ -0.00001 0.00000 0.00001 -0.00040 -0.00024 178 3S 0.00012 0.00007 -0.00077 -0.00349 0.00049 179 3PX -0.00010 0.00024 -0.00343 -0.00246 -0.00178 180 3PY 0.00017 0.00007 -0.00115 -0.00024 -0.00087 181 3PZ 0.00006 -0.00002 0.00097 -0.00079 -0.00083 182 4XX 0.00000 0.00000 0.00004 0.00014 0.00003 183 4YY 0.00000 0.00000 -0.00001 -0.00003 0.00000 184 4ZZ 0.00000 0.00000 0.00001 0.00003 0.00001 185 4XY 0.00000 0.00000 0.00002 0.00007 0.00000 186 4XZ 0.00000 0.00000 0.00001 0.00008 -0.00001 187 4YZ 0.00000 0.00000 0.00002 0.00005 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00001 0.00000 0.00019 0.00031 0.00014 111 112 113 114 115 111 2PZ 0.46075 112 3S 0.00000 0.23163 113 3PX 0.00000 0.00000 0.05548 114 3PY 0.00000 0.00000 0.00000 0.02777 115 3PZ 0.09176 0.00000 0.00000 0.00000 0.06559 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 -0.00789 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00298 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.03571 0.04237 0.02811 0.00000 0.01374 123 2S 0.02494 0.02202 0.01755 0.00000 0.00991 124 17 H 1S 0.09809 0.03952 0.00465 0.00000 0.04426 125 2S 0.05858 0.02206 0.00353 0.00000 0.03578 126 18 O 1S -0.00003 0.00108 0.00011 -0.00016 0.00004 127 2S 0.00060 -0.01635 -0.00140 0.00079 -0.00043 128 2PX 0.00094 0.00313 -0.00042 0.00863 0.00130 129 2PY 0.00264 0.01024 0.00692 0.00069 0.00104 130 2PZ -0.00034 0.00013 0.00126 0.00080 0.00483 131 3S 0.00095 -0.06101 -0.00428 -0.00380 -0.00150 132 3PX 0.00034 0.00328 -0.00003 0.01217 0.00206 133 3PY 0.00329 0.02318 0.01058 -0.00008 0.00148 134 3PZ -0.00369 -0.00068 0.00206 0.00063 0.01139 135 4XX 0.00004 0.00066 -0.00054 0.00009 -0.00001 136 4YY 0.00040 0.00293 0.00137 0.00025 0.00022 137 4ZZ 0.00005 -0.00014 -0.00020 -0.00002 -0.00005 138 4XY 0.00022 0.00051 0.00003 0.00008 0.00007 139 4XZ 0.00046 -0.00001 0.00001 -0.00003 0.00021 140 4YZ 0.00064 0.00005 0.00004 0.00001 0.00047 141 19 O 1S -0.00003 0.00108 0.00011 -0.00016 0.00004 142 2S 0.00060 -0.01635 -0.00140 0.00079 -0.00043 143 2PX 0.00094 0.00313 -0.00042 0.00863 0.00130 144 2PY 0.00264 0.01024 0.00692 0.00069 0.00104 145 2PZ -0.00034 0.00013 0.00126 0.00080 0.00483 146 3S 0.00095 -0.06101 -0.00428 -0.00380 -0.00150 147 3PX 0.00034 0.00328 -0.00003 0.01217 0.00206 148 3PY 0.00329 0.02318 0.01059 -0.00008 0.00148 149 3PZ -0.00369 -0.00068 0.00206 0.00063 0.01139 150 4XX 0.00004 0.00066 -0.00054 0.00009 -0.00001 151 4YY 0.00040 0.00293 0.00137 0.00025 0.00022 152 4ZZ 0.00005 -0.00014 -0.00020 -0.00002 -0.00005 153 4XY 0.00022 0.00051 0.00003 0.00008 0.00007 154 4XZ 0.00046 -0.00001 0.00001 -0.00003 0.00021 155 4YZ 0.00064 0.00005 0.00004 0.00001 0.00047 156 20 C 1S 0.00000 0.00010 0.00029 0.00003 0.00009 157 2S -0.00019 -0.00108 -0.00351 -0.00050 -0.00101 158 2PX -0.00046 -0.00375 0.00031 -0.00201 -0.00139 159 2PY -0.00005 -0.00142 -0.00101 -0.00009 -0.00016 160 2PZ 0.00001 -0.00004 -0.00346 -0.00105 0.00004 161 3S -0.00159 0.00114 -0.00871 0.00058 -0.00128 162 3PX -0.00220 -0.00718 0.00157 -0.00176 -0.00325 163 3PY 0.00017 -0.00271 0.00029 0.00005 -0.00026 164 3PZ 0.00003 0.00295 -0.00415 -0.00046 -0.00045 165 4XX 0.00005 0.00005 0.00006 -0.00002 0.00043 166 4YY -0.00001 -0.00010 -0.00021 0.00003 -0.00006 167 4ZZ 0.00001 0.00006 0.00050 -0.00001 -0.00011 168 4XY 0.00002 0.00006 0.00013 -0.00008 0.00001 169 4XZ 0.00002 -0.00004 0.00005 -0.00009 0.00000 170 4YZ 0.00001 0.00007 0.00004 -0.00004 0.00000 171 21 H 1S 0.00000 0.00014 0.00027 0.00014 -0.00003 172 2S 0.00020 0.00130 0.00224 0.00069 -0.00005 173 22 C 1S 0.00000 0.00010 0.00029 0.00003 0.00009 174 2S -0.00019 -0.00108 -0.00351 -0.00050 -0.00101 175 2PX -0.00046 -0.00375 0.00031 -0.00201 -0.00139 176 2PY -0.00005 -0.00142 -0.00101 -0.00009 -0.00016 177 2PZ 0.00001 -0.00004 -0.00346 -0.00105 0.00004 178 3S -0.00159 0.00114 -0.00871 0.00058 -0.00128 179 3PX -0.00220 -0.00718 0.00157 -0.00176 -0.00325 180 3PY 0.00017 -0.00271 0.00029 0.00005 -0.00026 181 3PZ 0.00003 0.00296 -0.00415 -0.00046 -0.00045 182 4XX 0.00005 0.00005 0.00006 -0.00002 0.00043 183 4YY -0.00001 -0.00010 -0.00021 0.00003 -0.00006 184 4ZZ 0.00001 0.00006 0.00050 -0.00001 -0.00011 185 4XY 0.00002 0.00006 0.00013 -0.00008 0.00001 186 4XZ 0.00002 -0.00004 0.00005 -0.00009 0.00000 187 4YZ 0.00001 0.00007 0.00004 -0.00004 0.00000 188 23 H 1S 0.00000 0.00014 0.00027 0.00014 -0.00003 189 2S 0.00020 0.00130 0.00224 0.00069 -0.00005 116 117 118 119 120 116 4XX 0.00243 117 4YY -0.00038 0.00355 118 4ZZ -0.00021 -0.00054 0.00259 119 4XY 0.00000 0.00000 0.00000 0.00351 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00234 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00399 -0.00149 -0.00043 0.00000 0.00467 123 2S 0.00633 -0.00355 -0.00222 0.00000 0.00131 124 17 H 1S -0.00138 -0.00137 0.00798 0.00000 0.00139 125 2S -0.00403 -0.00220 0.00714 0.00000 0.00042 126 18 O 1S 0.00001 -0.00008 0.00000 -0.00009 0.00000 127 2S -0.00014 0.00203 -0.00023 0.00192 0.00007 128 2PX -0.00045 0.00293 -0.00012 0.00030 0.00014 129 2PY 0.00103 -0.00052 -0.00029 0.00429 0.00043 130 2PZ 0.00029 0.00022 0.00016 0.00062 0.00060 131 3S -0.00103 0.00608 -0.00190 0.00162 -0.00005 132 3PX -0.00174 0.00421 -0.00015 0.00001 -0.00003 133 3PY 0.00219 -0.00090 -0.00117 0.00175 0.00027 134 3PZ 0.00082 0.00017 -0.00027 0.00038 0.00127 135 4XX 0.00001 -0.00014 0.00002 0.00000 -0.00001 136 4YY 0.00016 -0.00006 -0.00006 0.00028 0.00007 137 4ZZ -0.00004 -0.00004 0.00004 -0.00007 -0.00001 138 4XY -0.00006 0.00019 -0.00002 0.00001 0.00000 139 4XZ 0.00000 -0.00003 -0.00001 0.00001 -0.00001 140 4YZ 0.00000 0.00002 0.00001 0.00001 0.00007 141 19 O 1S 0.00001 -0.00008 0.00000 -0.00009 0.00000 142 2S -0.00014 0.00203 -0.00023 0.00192 0.00007 143 2PX -0.00045 0.00292 -0.00012 0.00030 0.00014 144 2PY 0.00103 -0.00052 -0.00029 0.00429 0.00043 145 2PZ 0.00029 0.00022 0.00016 0.00062 0.00060 146 3S -0.00103 0.00608 -0.00190 0.00162 -0.00005 147 3PX -0.00174 0.00421 -0.00015 0.00001 -0.00003 148 3PY 0.00219 -0.00090 -0.00117 0.00175 0.00027 149 3PZ 0.00082 0.00017 -0.00027 0.00038 0.00127 150 4XX 0.00001 -0.00014 0.00002 0.00000 -0.00001 151 4YY 0.00016 -0.00006 -0.00006 0.00028 0.00007 152 4ZZ -0.00004 -0.00004 0.00004 -0.00007 -0.00001 153 4XY -0.00006 0.00019 -0.00002 0.00001 0.00000 154 4XZ 0.00000 -0.00003 -0.00001 0.00001 -0.00001 155 4YZ 0.00000 0.00002 0.00001 0.00001 0.00007 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00003 -0.00002 0.00002 0.00001 0.00002 158 2PX 0.00016 -0.00007 0.00010 0.00001 0.00013 159 2PY -0.00002 0.00000 -0.00001 0.00000 0.00001 160 2PZ 0.00008 -0.00003 0.00001 0.00002 0.00003 161 3S -0.00025 -0.00017 0.00033 0.00002 0.00006 162 3PX 0.00049 -0.00061 0.00059 -0.00015 0.00008 163 3PY 0.00008 0.00004 -0.00007 -0.00008 -0.00003 164 3PZ 0.00008 -0.00019 0.00004 -0.00007 0.00001 165 4XX -0.00001 0.00000 0.00000 0.00000 0.00002 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00002 0.00000 0.00000 0.00001 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00003 0.00000 -0.00003 0.00000 -0.00002 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00003 -0.00002 0.00002 0.00001 0.00002 175 2PX 0.00016 -0.00007 0.00010 0.00001 0.00013 176 2PY -0.00002 0.00000 -0.00001 0.00000 0.00001 177 2PZ 0.00008 -0.00003 0.00001 0.00002 0.00003 178 3S -0.00025 -0.00017 0.00033 0.00002 0.00006 179 3PX 0.00049 -0.00061 0.00059 -0.00015 0.00008 180 3PY 0.00008 0.00004 -0.00007 -0.00008 -0.00003 181 3PZ 0.00008 -0.00019 0.00004 -0.00007 0.00001 182 4XX -0.00001 0.00000 0.00000 0.00000 0.00002 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00002 0.00000 0.00000 0.00001 0.00000 187 4YZ 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 0.00003 0.00000 -0.00003 0.00000 -0.00002 121 122 123 124 125 121 4YZ 0.00183 122 16 H 1S 0.00000 0.22402 123 2S 0.00000 0.12519 0.21159 124 17 H 1S 0.00000 -0.00071 -0.01251 0.22384 125 2S 0.00000 -0.01130 -0.04312 0.11187 0.15544 126 18 O 1S -0.00001 0.00000 0.00001 0.00000 0.00008 127 2S 0.00020 -0.00004 -0.00042 -0.00006 -0.00110 128 2PX 0.00065 -0.00022 -0.00591 0.00000 0.00071 129 2PY 0.00050 -0.00003 -0.00110 -0.00004 -0.00113 130 2PZ 0.00100 -0.00004 -0.00126 -0.00019 -0.00457 131 3S 0.00003 -0.00132 0.00072 -0.00220 -0.00660 132 3PX 0.00046 -0.00548 -0.02470 0.00066 0.00501 133 3PY 0.00018 -0.00051 -0.00360 -0.00044 -0.00346 134 3PZ 0.00210 -0.00094 -0.00544 -0.00420 -0.01725 135 4XX -0.00002 0.00008 0.00050 0.00001 -0.00005 136 4YY 0.00003 0.00000 -0.00032 0.00000 -0.00021 137 4ZZ -0.00001 -0.00001 -0.00031 0.00005 0.00068 138 4XY 0.00005 0.00002 -0.00016 0.00001 0.00002 139 4XZ 0.00000 0.00001 0.00003 0.00006 0.00016 140 4YZ 0.00011 0.00000 -0.00002 0.00003 -0.00006 141 19 O 1S -0.00001 0.00000 0.00001 0.00000 0.00008 142 2S 0.00020 -0.00004 -0.00042 -0.00006 -0.00110 143 2PX 0.00065 -0.00022 -0.00591 0.00000 0.00071 144 2PY 0.00050 -0.00003 -0.00110 -0.00004 -0.00113 145 2PZ 0.00100 -0.00004 -0.00126 -0.00019 -0.00457 146 3S 0.00003 -0.00132 0.00072 -0.00220 -0.00661 147 3PX 0.00046 -0.00548 -0.02470 0.00066 0.00501 148 3PY 0.00018 -0.00051 -0.00359 -0.00045 -0.00347 149 3PZ 0.00210 -0.00094 -0.00544 -0.00420 -0.01724 150 4XX -0.00002 0.00008 0.00050 0.00001 -0.00005 151 4YY 0.00003 0.00000 -0.00032 0.00000 -0.00021 152 4ZZ -0.00001 -0.00001 -0.00031 0.00005 0.00068 153 4XY 0.00005 0.00002 -0.00016 0.00001 0.00002 154 4XZ 0.00000 0.00001 0.00003 0.00006 0.00016 155 4YZ 0.00011 0.00000 -0.00002 0.00003 -0.00005 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 157 2S 0.00000 0.00000 -0.00004 0.00000 0.00018 158 2PX 0.00006 0.00000 0.00100 0.00000 0.00049 159 2PY 0.00000 0.00000 0.00005 0.00000 0.00002 160 2PZ 0.00000 0.00000 -0.00012 0.00000 0.00017 161 3S 0.00002 -0.00005 -0.00222 0.00021 0.00178 162 3PX 0.00010 0.00032 0.00603 0.00022 0.00190 163 3PY -0.00002 0.00004 0.00084 -0.00007 -0.00023 164 3PZ 0.00000 0.00001 -0.00068 0.00011 0.00034 165 4XX 0.00001 0.00000 -0.00023 0.00000 0.00004 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 167 4ZZ 0.00000 0.00000 0.00009 0.00000 -0.00007 168 4XY 0.00000 0.00000 0.00002 0.00000 -0.00001 169 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00002 170 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00002 0.00000 -0.00001 172 2S -0.00001 0.00002 0.00069 -0.00001 -0.00030 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 174 2S 0.00000 0.00000 -0.00004 0.00000 0.00018 175 2PX 0.00006 0.00000 0.00100 0.00000 0.00049 176 2PY 0.00000 0.00000 0.00005 0.00000 0.00002 177 2PZ 0.00000 0.00000 -0.00012 0.00000 0.00017 178 3S 0.00002 -0.00005 -0.00222 0.00021 0.00178 179 3PX 0.00010 0.00032 0.00603 0.00022 0.00190 180 3PY -0.00002 0.00003 0.00084 -0.00007 -0.00023 181 3PZ 0.00000 0.00001 -0.00068 0.00011 0.00034 182 4XX 0.00001 0.00000 -0.00023 0.00000 0.00004 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 184 4ZZ 0.00000 0.00000 0.00009 0.00000 -0.00007 185 4XY 0.00000 0.00000 0.00002 0.00000 -0.00001 186 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00002 187 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00002 0.00000 -0.00001 189 2S -0.00001 0.00002 0.00069 -0.00001 -0.00030 126 127 128 129 130 126 18 O 1S 2.07561 127 2S -0.04155 0.50274 128 2PX 0.00000 0.00000 0.61890 129 2PY 0.00000 0.00000 0.00000 0.66751 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.74390 131 3S -0.04121 0.45390 0.00000 0.00000 0.00000 132 3PX 0.00000 0.00000 0.18660 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.21362 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.24768 135 4XX -0.00054 -0.00044 0.00000 0.00000 0.00000 136 4YY -0.00042 -0.00460 0.00000 0.00000 0.00000 137 4ZZ -0.00043 -0.00427 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 -0.00001 0.00000 -0.00010 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00001 0.00034 0.00000 -0.00120 0.00000 147 3PX 0.00000 0.00000 0.00018 0.00000 0.00000 148 3PY 0.00003 -0.00069 0.00000 -0.00639 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00002 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00003 -0.00004 -0.00017 0.00001 158 2PX 0.00000 -0.00003 0.00007 -0.00008 -0.00008 159 2PY 0.00000 -0.00007 -0.00016 -0.00034 -0.00013 160 2PZ 0.00000 -0.00003 -0.00005 -0.00005 0.00003 161 3S -0.00013 0.00200 -0.00074 -0.00427 0.00027 162 3PX 0.00000 0.00009 0.00019 0.00105 -0.00124 163 3PY -0.00014 0.00147 -0.00020 -0.00423 -0.00151 164 3PZ -0.00001 0.00034 -0.00007 0.00087 -0.00029 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00001 0.00002 0.00001 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00001 0.00001 0.00001 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00002 0.00009 0.00014 -0.00001 173 22 C 1S 0.00000 -0.00002 -0.00023 -0.00005 -0.00013 174 2S -0.00007 0.00123 0.01163 0.00233 0.00563 175 2PX -0.00042 0.00793 0.01476 0.00492 0.02017 176 2PY -0.00007 0.00179 0.00636 -0.00073 0.00360 177 2PZ -0.00030 0.00540 0.01937 0.00370 0.00309 178 3S 0.00133 -0.02020 0.00349 0.00289 0.00684 179 3PX 0.00029 -0.00428 0.00051 -0.00129 0.00776 180 3PY -0.00027 0.00287 0.00069 0.00461 0.00155 181 3PZ 0.00044 -0.00588 0.00347 0.00029 -0.00120 182 4XX -0.00004 0.00111 -0.00088 0.00079 0.00394 183 4YY 0.00000 -0.00019 -0.00052 0.00017 -0.00025 184 4ZZ -0.00001 0.00021 0.00162 0.00032 -0.00069 185 4XY -0.00005 0.00087 0.00035 0.00028 0.00138 186 4XZ -0.00009 0.00166 0.00279 0.00123 0.00027 187 4YZ -0.00003 0.00057 0.00102 0.00016 0.00003 188 23 H 1S 0.00000 -0.00005 -0.00002 -0.00001 -0.00014 189 2S 0.00013 -0.00188 -0.00014 -0.00015 -0.00395 131 132 133 134 135 131 3S 0.76069 132 3PX 0.00000 0.23553 133 3PY 0.00000 0.00000 0.27450 134 3PZ 0.00000 0.00000 0.00000 0.33564 135 4XX -0.00047 0.00000 0.00000 0.00000 0.00074 136 4YY -0.01246 0.00000 0.00000 0.00000 -0.00009 137 4ZZ -0.00755 0.00000 0.00000 0.00000 0.00001 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S -0.00001 0.00000 0.00003 0.00000 0.00000 142 2S 0.00034 0.00000 -0.00069 0.00000 0.00000 143 2PX 0.00000 0.00018 0.00000 0.00000 0.00000 144 2PY -0.00120 0.00000 -0.00639 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 -0.00009 0.00000 146 3S 0.00559 0.00000 -0.00581 0.00000 0.00000 147 3PX 0.00000 0.00197 0.00000 0.00000 0.00000 148 3PY -0.00581 0.00000 -0.02512 0.00000 -0.00010 149 3PZ 0.00000 0.00000 0.00000 -0.00046 0.00000 150 4XX 0.00000 0.00000 -0.00010 0.00000 0.00000 151 4YY -0.00029 0.00000 0.00006 0.00000 0.00000 152 4ZZ 0.00001 0.00000 -0.00002 0.00000 0.00000 153 4XY 0.00000 0.00004 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 156 20 C 1S -0.00001 0.00003 0.00012 -0.00001 0.00000 157 2S -0.00011 -0.00090 -0.00335 0.00029 0.00000 158 2PX -0.00115 0.00052 -0.00153 -0.00155 -0.00001 159 2PY 0.00120 -0.00165 -0.00361 -0.00159 -0.00004 160 2PZ -0.00084 -0.00102 -0.00042 -0.00018 0.00002 161 3S 0.01262 -0.00357 -0.01640 0.00197 0.00004 162 3PX -0.00128 -0.00142 0.00199 -0.00483 -0.00009 163 3PY 0.00962 0.00009 -0.01059 -0.00484 -0.00019 164 3PZ -0.00038 -0.00098 0.00302 -0.00248 0.00016 165 4XX -0.00004 -0.00006 -0.00001 0.00005 0.00000 166 4YY 0.00013 0.00010 0.00038 0.00007 0.00000 167 4ZZ -0.00001 0.00010 -0.00004 -0.00003 0.00000 168 4XY -0.00002 0.00006 0.00008 0.00006 0.00000 169 4XZ -0.00004 0.00000 -0.00004 0.00000 0.00000 170 4YZ 0.00002 0.00008 0.00013 -0.00001 0.00000 171 21 H 1S 0.00001 0.00002 0.00003 0.00001 0.00000 172 2S -0.00003 0.00085 0.00113 -0.00016 0.00000 173 22 C 1S 0.00037 -0.00205 -0.00079 -0.00126 -0.00006 174 2S -0.00405 0.02126 0.00710 0.01050 0.00082 175 2PX 0.00778 0.00872 0.00656 0.02146 -0.00105 176 2PY -0.00266 0.00721 -0.00457 0.00438 0.00079 177 2PZ 0.00959 0.01956 0.00651 -0.00174 0.00109 178 3S -0.06295 0.00095 0.00839 0.01609 0.00153 179 3PX -0.01156 -0.00193 -0.00310 0.00886 -0.00127 180 3PY 0.00244 -0.00011 0.01104 0.00298 0.00052 181 3PZ -0.01075 0.00196 0.00115 -0.00697 0.00103 182 4XX 0.00123 -0.00176 0.00111 0.00637 -0.00004 183 4YY -0.00005 -0.00162 -0.00053 -0.00071 -0.00001 184 4ZZ 0.00061 0.00391 0.00066 -0.00229 0.00005 185 4XY 0.00101 -0.00001 0.00077 0.00089 0.00002 186 4XZ 0.00119 0.00080 0.00085 -0.00001 0.00001 187 4YZ 0.00077 0.00057 0.00048 0.00000 -0.00002 188 23 H 1S -0.00231 0.00014 -0.00014 -0.00334 0.00002 189 2S -0.01051 0.00252 -0.00045 -0.01531 0.00006 136 137 138 139 140 136 4YY 0.00293 137 4ZZ -0.00010 0.00115 138 4XY 0.00000 0.00000 0.00154 139 4XZ 0.00000 0.00000 0.00000 0.00055 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00156 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00029 0.00001 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00004 0.00000 0.00000 148 3PY 0.00006 -0.00002 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00003 0.00000 0.00002 0.00000 0.00001 158 2PX -0.00001 0.00002 0.00002 0.00000 0.00001 159 2PY -0.00006 -0.00002 0.00012 0.00001 0.00006 160 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 161 3S -0.00062 -0.00011 0.00000 0.00000 -0.00001 162 3PX 0.00005 0.00011 0.00001 0.00000 0.00000 163 3PY -0.00056 -0.00017 0.00010 -0.00002 -0.00001 164 3PZ 0.00015 -0.00006 0.00000 -0.00001 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00001 0.00000 0.00001 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00001 0.00000 0.00000 0.00000 0.00001 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00002 0.00000 0.00000 0.00000 0.00000 173 22 C 1S -0.00001 -0.00002 -0.00007 -0.00016 -0.00005 174 2S 0.00013 0.00024 0.00081 0.00148 0.00045 175 2PX 0.00047 0.00134 0.00074 0.00068 0.00134 176 2PY 0.00000 0.00049 0.00022 0.00040 0.00014 177 2PZ 0.00044 -0.00045 0.00104 0.00008 0.00010 178 3S 0.00058 0.00101 0.00017 0.00042 0.00017 179 3PX -0.00036 0.00207 0.00001 0.00000 0.00020 180 3PY -0.00023 0.00016 0.00020 0.00004 0.00012 181 3PZ 0.00029 -0.00055 0.00006 0.00005 0.00001 182 4XX 0.00008 0.00009 -0.00006 -0.00001 0.00018 183 4YY -0.00004 0.00000 0.00000 -0.00003 0.00000 184 4ZZ 0.00003 -0.00003 0.00004 0.00000 -0.00003 185 4XY 0.00002 0.00002 0.00000 0.00003 -0.00002 186 4XZ 0.00010 -0.00002 0.00011 0.00007 0.00002 187 4YZ 0.00001 -0.00001 -0.00003 0.00000 0.00000 188 23 H 1S 0.00000 0.00005 0.00001 0.00005 0.00001 189 2S 0.00015 0.00026 0.00002 0.00006 0.00004 141 142 143 144 145 141 19 O 1S 2.07561 142 2S -0.04155 0.50274 143 2PX 0.00000 0.00000 0.61890 144 2PY 0.00000 0.00000 0.00000 0.66751 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.74388 146 3S -0.04121 0.45392 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.18661 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.21363 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.24767 150 4XX -0.00054 -0.00044 0.00000 0.00000 0.00000 151 4YY -0.00042 -0.00460 0.00000 0.00000 0.00000 152 4ZZ -0.00043 -0.00427 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 -0.00002 -0.00023 -0.00005 -0.00013 157 2S -0.00007 0.00123 0.01163 0.00233 0.00564 158 2PX -0.00042 0.00793 0.01475 0.00492 0.02017 159 2PY -0.00007 0.00179 0.00636 -0.00073 0.00360 160 2PZ -0.00030 0.00540 0.01937 0.00370 0.00309 161 3S 0.00133 -0.02021 0.00349 0.00289 0.00685 162 3PX 0.00029 -0.00428 0.00051 -0.00129 0.00777 163 3PY -0.00027 0.00287 0.00069 0.00461 0.00155 164 3PZ 0.00045 -0.00588 0.00347 0.00029 -0.00120 165 4XX -0.00004 0.00111 -0.00088 0.00079 0.00394 166 4YY 0.00000 -0.00019 -0.00052 0.00017 -0.00025 167 4ZZ -0.00001 0.00021 0.00162 0.00032 -0.00069 168 4XY -0.00005 0.00087 0.00035 0.00028 0.00138 169 4XZ -0.00009 0.00166 0.00279 0.00123 0.00027 170 4YZ -0.00003 0.00057 0.00102 0.00016 0.00003 171 21 H 1S 0.00000 -0.00005 -0.00002 -0.00001 -0.00014 172 2S 0.00013 -0.00188 -0.00014 -0.00015 -0.00395 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 -0.00003 -0.00004 -0.00017 0.00001 175 2PX 0.00000 -0.00003 0.00007 -0.00008 -0.00008 176 2PY 0.00000 -0.00007 -0.00016 -0.00034 -0.00013 177 2PZ 0.00000 -0.00003 -0.00005 -0.00005 0.00003 178 3S -0.00013 0.00200 -0.00074 -0.00427 0.00027 179 3PX 0.00000 0.00009 0.00019 0.00105 -0.00124 180 3PY -0.00014 0.00147 -0.00020 -0.00423 -0.00151 181 3PZ -0.00001 0.00034 -0.00007 0.00087 -0.00029 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00001 0.00002 0.00001 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00001 0.00001 0.00001 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00002 0.00009 0.00014 -0.00001 146 147 148 149 150 146 3S 0.76074 147 3PX 0.00000 0.23555 148 3PY 0.00000 0.00000 0.27451 149 3PZ 0.00000 0.00000 0.00000 0.33562 150 4XX -0.00047 0.00000 0.00000 0.00000 0.00074 151 4YY -0.01246 0.00000 0.00000 0.00000 -0.00009 152 4ZZ -0.00755 0.00000 0.00000 0.00000 0.00001 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00037 -0.00205 -0.00079 -0.00126 -0.00006 157 2S -0.00406 0.02126 0.00710 0.01050 0.00082 158 2PX 0.00778 0.00871 0.00656 0.02146 -0.00105 159 2PY -0.00266 0.00721 -0.00457 0.00438 0.00079 160 2PZ 0.00958 0.01956 0.00651 -0.00174 0.00109 161 3S -0.06296 0.00095 0.00839 0.01610 0.00153 162 3PX -0.01156 -0.00193 -0.00310 0.00886 -0.00127 163 3PY 0.00244 -0.00011 0.01105 0.00298 0.00052 164 3PZ -0.01076 0.00196 0.00115 -0.00697 0.00103 165 4XX 0.00123 -0.00176 0.00111 0.00637 -0.00004 166 4YY -0.00005 -0.00162 -0.00053 -0.00071 -0.00001 167 4ZZ 0.00061 0.00391 0.00066 -0.00229 0.00005 168 4XY 0.00101 -0.00001 0.00077 0.00089 0.00002 169 4XZ 0.00119 0.00080 0.00085 -0.00001 0.00001 170 4YZ 0.00077 0.00057 0.00048 0.00000 -0.00002 171 21 H 1S -0.00231 0.00014 -0.00014 -0.00334 0.00002 172 2S -0.01050 0.00253 -0.00045 -0.01532 0.00006 173 22 C 1S -0.00001 0.00003 0.00012 -0.00001 0.00000 174 2S -0.00011 -0.00090 -0.00335 0.00029 0.00000 175 2PX -0.00115 0.00052 -0.00153 -0.00155 -0.00001 176 2PY 0.00120 -0.00165 -0.00361 -0.00159 -0.00004 177 2PZ -0.00084 -0.00102 -0.00042 -0.00018 0.00002 178 3S 0.01262 -0.00356 -0.01641 0.00197 0.00004 179 3PX -0.00127 -0.00142 0.00199 -0.00483 -0.00009 180 3PY 0.00962 0.00009 -0.01059 -0.00484 -0.00019 181 3PZ -0.00039 -0.00098 0.00303 -0.00247 0.00016 182 4XX -0.00004 -0.00006 -0.00001 0.00005 0.00000 183 4YY 0.00013 0.00010 0.00038 0.00007 0.00000 184 4ZZ -0.00001 0.00010 -0.00004 -0.00003 0.00000 185 4XY -0.00002 0.00006 0.00008 0.00006 0.00000 186 4XZ -0.00004 0.00000 -0.00004 0.00000 0.00000 187 4YZ 0.00002 0.00008 0.00013 -0.00001 0.00000 188 23 H 1S 0.00001 0.00002 0.00003 0.00001 0.00000 189 2S -0.00002 0.00085 0.00113 -0.00016 0.00000 151 152 153 154 155 151 4YY 0.00293 152 4ZZ -0.00010 0.00115 153 4XY 0.00000 0.00000 0.00154 154 4XZ 0.00000 0.00000 0.00000 0.00055 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00156 156 20 C 1S -0.00001 -0.00002 -0.00007 -0.00016 -0.00005 157 2S 0.00013 0.00024 0.00081 0.00148 0.00045 158 2PX 0.00047 0.00134 0.00074 0.00068 0.00134 159 2PY 0.00000 0.00049 0.00022 0.00040 0.00014 160 2PZ 0.00044 -0.00045 0.00104 0.00008 0.00010 161 3S 0.00058 0.00101 0.00017 0.00042 0.00017 162 3PX -0.00036 0.00207 0.00001 0.00000 0.00020 163 3PY -0.00023 0.00016 0.00020 0.00004 0.00012 164 3PZ 0.00029 -0.00055 0.00006 0.00005 0.00001 165 4XX 0.00008 0.00009 -0.00006 -0.00001 0.00018 166 4YY -0.00004 0.00000 0.00000 -0.00003 0.00000 167 4ZZ 0.00003 -0.00003 0.00004 0.00000 -0.00003 168 4XY 0.00002 0.00002 0.00000 0.00003 -0.00002 169 4XZ 0.00010 -0.00002 0.00011 0.00007 0.00002 170 4YZ 0.00001 -0.00001 -0.00003 0.00000 0.00000 171 21 H 1S 0.00000 0.00005 0.00001 0.00005 0.00001 172 2S 0.00015 0.00026 0.00002 0.00006 0.00004 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S -0.00003 0.00000 0.00002 0.00000 0.00001 175 2PX -0.00001 0.00002 0.00002 0.00000 0.00001 176 2PY -0.00006 -0.00002 0.00012 0.00001 0.00006 177 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 178 3S -0.00062 -0.00011 0.00000 0.00000 -0.00001 179 3PX 0.00005 0.00011 0.00001 0.00000 0.00000 180 3PY -0.00056 -0.00017 0.00010 -0.00002 -0.00001 181 3PZ 0.00015 -0.00006 0.00000 -0.00001 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00001 0.00000 0.00001 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00001 0.00000 0.00000 0.00000 0.00001 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 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 0.00002 0.00000 0.00000 0.00000 0.00000 156 157 158 159 160 156 20 C 1S 2.05261 157 2S -0.01388 0.33256 158 2PX 0.00000 0.00000 0.35372 159 2PY 0.00000 0.00000 0.00000 0.42804 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.37249 161 3S -0.03169 0.22154 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.10358 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.06761 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.08660 165 4XX -0.00098 -0.00823 0.00000 0.00000 0.00000 166 4YY -0.00136 -0.00089 0.00000 0.00000 0.00000 167 4ZZ -0.00119 -0.00394 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S -0.00228 0.03690 0.00793 0.03846 0.05133 172 2S -0.00156 0.01878 0.00288 0.02289 0.03191 173 22 C 1S 0.00000 -0.00066 0.00000 -0.00298 0.00000 174 2S -0.00066 0.01406 0.00000 0.04391 0.00000 175 2PX 0.00000 0.00000 0.01689 0.00000 0.00000 176 2PY -0.00298 0.04390 0.00000 0.10306 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.01345 178 3S 0.00022 0.00850 0.00000 0.03420 0.00000 179 3PX 0.00000 0.00000 0.02495 0.00000 0.00000 180 3PY -0.00027 0.01059 0.00000 0.01765 0.00000 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.02001 182 4XX 0.00000 -0.00058 0.00000 -0.00161 0.00000 183 4YY -0.00028 0.00372 0.00000 0.00305 0.00000 184 4ZZ 0.00000 -0.00072 0.00000 -0.00139 0.00000 185 4XY 0.00000 0.00000 0.00216 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00225 188 23 H 1S 0.00000 -0.00021 -0.00002 -0.00048 0.00001 189 2S 0.00025 -0.00404 -0.00034 -0.00663 -0.00022 161 162 163 164 165 161 3S 0.29975 162 3PX 0.00000 0.12476 163 3PY 0.00000 0.00000 0.05431 164 3PZ 0.00000 0.00000 0.00000 0.08171 165 4XX -0.00569 0.00000 0.00000 0.00000 0.00257 166 4YY -0.00013 0.00000 0.00000 0.00000 -0.00022 167 4ZZ -0.00315 0.00000 0.00000 0.00000 -0.00017 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.05109 0.00330 0.01136 0.02349 -0.00138 172 2S 0.03020 -0.00079 0.00771 0.02377 -0.00261 173 22 C 1S 0.00022 0.00000 -0.00027 0.00000 0.00000 174 2S 0.00850 0.00000 0.01059 0.00000 -0.00058 175 2PX 0.00000 0.02495 0.00000 0.00000 0.00000 176 2PY 0.03420 0.00000 0.01765 0.00000 -0.00161 177 2PZ 0.00000 0.00000 0.00000 0.02000 0.00000 178 3S -0.02067 0.00000 -0.00416 0.00000 -0.00086 179 3PX 0.00000 0.03517 0.00000 0.00000 0.00000 180 3PY -0.00416 0.00000 0.00160 0.00000 -0.00173 181 3PZ 0.00000 0.00000 0.00000 0.02758 0.00000 182 4XX -0.00086 0.00000 -0.00173 0.00000 0.00004 183 4YY 0.00373 0.00000 0.00134 0.00000 -0.00004 184 4ZZ -0.00221 0.00000 -0.00081 0.00000 0.00000 185 4XY 0.00000 0.00129 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00098 0.00000 188 23 H 1S -0.00438 -0.00015 -0.00396 0.00001 0.00000 189 2S -0.01600 -0.00044 -0.00968 0.00022 0.00021 166 167 168 169 170 166 4YY 0.00122 167 4ZZ -0.00012 0.00177 168 4XY 0.00000 0.00000 0.00157 169 4XZ 0.00000 0.00000 0.00000 0.00159 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00181 171 21 H 1S -0.00041 0.00210 0.00064 0.00044 0.00359 172 2S -0.00056 0.00337 0.00014 0.00008 0.00064 173 22 C 1S -0.00028 0.00000 0.00000 0.00000 0.00000 174 2S 0.00372 -0.00072 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00216 0.00000 0.00000 176 2PY 0.00305 -0.00139 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00225 178 3S 0.00373 -0.00221 0.00000 0.00000 0.00000 179 3PX 0.00000 0.00000 0.00129 0.00000 0.00000 180 3PY 0.00134 -0.00081 0.00000 0.00000 0.00000 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.00098 182 4XX -0.00004 0.00000 0.00000 0.00000 0.00000 183 4YY -0.00006 -0.00004 0.00000 0.00000 0.00000 184 4ZZ -0.00004 0.00005 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00018 188 23 H 1S 0.00001 0.00001 0.00001 0.00000 0.00004 189 2S -0.00032 0.00033 0.00001 0.00001 0.00022 171 172 173 174 175 171 21 H 1S 0.21512 172 2S 0.10465 0.14254 173 22 C 1S 0.00000 0.00025 2.05261 174 2S -0.00021 -0.00404 -0.01388 0.33257 175 2PX -0.00002 -0.00034 0.00000 0.00000 0.35371 176 2PY -0.00048 -0.00663 0.00000 0.00000 0.00000 177 2PZ 0.00001 -0.00022 0.00000 0.00000 0.00000 178 3S -0.00438 -0.01601 -0.03169 0.22154 0.00000 179 3PX -0.00015 -0.00044 0.00000 0.00000 0.10357 180 3PY -0.00396 -0.00968 0.00000 0.00000 0.00000 181 3PZ 0.00001 0.00021 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00021 -0.00098 -0.00823 0.00000 183 4YY 0.00001 -0.00032 -0.00136 -0.00089 0.00000 184 4ZZ 0.00001 0.00033 -0.00119 -0.00395 0.00000 185 4XY 0.00001 0.00001 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 187 4YZ 0.00004 0.00022 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 -0.00011 -0.00228 0.03690 0.00793 189 2S -0.00011 -0.00002 -0.00156 0.01878 0.00288 176 177 178 179 180 176 2PY 0.42805 177 2PZ 0.00000 0.37249 178 3S 0.00000 0.00000 0.29973 179 3PX 0.00000 0.00000 0.00000 0.12474 180 3PY 0.06761 0.00000 0.00000 0.00000 0.05430 181 3PZ 0.00000 0.08662 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 -0.00569 0.00000 0.00000 183 4YY 0.00000 0.00000 -0.00013 0.00000 0.00000 184 4ZZ 0.00000 0.00000 -0.00315 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.03847 0.05132 0.05109 0.00330 0.01136 189 2S 0.02290 0.03190 0.03020 -0.00080 0.00772 181 182 183 184 185 181 3PZ 0.08174 182 4XX 0.00000 0.00257 183 4YY 0.00000 -0.00022 0.00122 184 4ZZ 0.00000 -0.00017 -0.00012 0.00177 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00157 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.02349 -0.00138 -0.00041 0.00209 0.00064 189 2S 0.02377 -0.00261 -0.00056 0.00337 0.00014 186 187 188 189 186 4XZ 0.00159 187 4YZ 0.00000 0.00181 188 23 H 1S 0.00044 0.00359 0.21512 189 2S 0.00008 0.00064 0.10465 0.14253 Gross orbital populations: 1 1 1 C 1S 1.99262 2 2S 0.70375 3 2PX 0.60226 4 2PY 0.72574 5 2PZ 0.69717 6 3S 0.58678 7 3PX 0.33970 8 3PY 0.24543 9 3PZ 0.24618 10 4XX -0.01606 11 4YY 0.01166 12 4ZZ -0.00554 13 4XY 0.00345 14 4XZ 0.00783 15 4YZ 0.00693 16 2 H 1S 0.53316 17 2S 0.34211 18 3 C 1S 1.99196 19 2S 0.70788 20 2PX 0.60696 21 2PY 0.74878 22 2PZ 0.72129 23 3S 0.49775 24 3PX 0.40281 25 3PY 0.20001 26 3PZ 0.21533 27 4XX -0.01975 28 4YY 0.00166 29 4ZZ 0.00313 30 4XY 0.00646 31 4XZ 0.00532 32 4YZ 0.01200 33 4 C 1S 1.99196 34 2S 0.70788 35 2PX 0.60695 36 2PY 0.74878 37 2PZ 0.72130 38 3S 0.49775 39 3PX 0.40281 40 3PY 0.20003 41 3PZ 0.21531 42 4XX -0.01975 43 4YY 0.00166 44 4ZZ 0.00313 45 4XY 0.00646 46 4XZ 0.00532 47 4YZ 0.01200 48 5 C 1S 1.99262 49 2S 0.70375 50 2PX 0.60224 51 2PY 0.72573 52 2PZ 0.69720 53 3S 0.58678 54 3PX 0.33974 55 3PY 0.24542 56 3PZ 0.24615 57 4XX -0.01607 58 4YY 0.01166 59 4ZZ -0.00554 60 4XY 0.00345 61 4XZ 0.00783 62 4YZ 0.00693 63 6 H 1S 0.53316 64 2S 0.34211 65 7 C 1S 1.99218 66 2S 0.68146 67 2PX 0.70886 68 2PY 0.68425 69 2PZ 0.71024 70 3S 0.58577 71 3PX 0.31162 72 3PY 0.27243 73 3PZ 0.30474 74 4XX 0.00442 75 4YY -0.00230 76 4ZZ 0.00462 77 4XY 0.00713 78 4XZ 0.00536 79 4YZ 0.00752 80 8 H 1S 0.53342 81 2S 0.33923 82 9 H 1S 0.52925 83 2S 0.32172 84 10 C 1S 1.99218 85 2S 0.68146 86 2PX 0.70887 87 2PY 0.68424 88 2PZ 0.71024 89 3S 0.58576 90 3PX 0.31162 91 3PY 0.27242 92 3PZ 0.30475 93 4XX 0.00442 94 4YY -0.00230 95 4ZZ 0.00462 96 4XY 0.00713 97 4XZ 0.00535 98 4YZ 0.00751 99 11 H 1S 0.53342 100 2S 0.33924 101 12 H 1S 0.52925 102 2S 0.32172 103 13 H 1S 0.53326 104 2S 0.34344 105 14 H 1S 0.53326 106 2S 0.34344 107 15 C 1S 1.99194 108 2S 0.71161 109 2PX 0.67628 110 2PY 0.53365 111 2PZ 0.77486 112 3S 0.44897 113 3PX 0.18876 114 3PY 0.10123 115 3PZ 0.28849 116 4XX 0.00761 117 4YY 0.00402 118 4ZZ 0.01050 119 4XY 0.02513 120 4XZ 0.01634 121 4YZ 0.01270 122 16 H 1S 0.54065 123 2S 0.33335 124 17 H 1S 0.54104 125 2S 0.30637 126 18 O 1S 1.99235 127 2S 0.89848 128 2PX 0.90459 129 2PY 0.96626 130 2PZ 1.04404 131 3S 1.01129 132 3PX 0.48629 133 3PY 0.56108 134 3PZ 0.60068 135 4XX 0.00299 136 4YY -0.00142 137 4ZZ -0.00756 138 4XY 0.00877 139 4XZ 0.00462 140 4YZ 0.00583 141 19 O 1S 1.99235 142 2S 0.89849 143 2PX 0.90459 144 2PY 0.96625 145 2PZ 1.04401 146 3S 1.01133 147 3PX 0.48632 148 3PY 0.56111 149 3PZ 0.60067 150 4XX 0.00298 151 4YY -0.00142 152 4ZZ -0.00756 153 4XY 0.00877 154 4XZ 0.00463 155 4YZ 0.00583 156 20 C 1S 1.99220 157 2S 0.70367 158 2PX 0.60645 159 2PY 0.75457 160 2PZ 0.64391 161 3S 0.48908 162 3PX 0.27378 163 3PY 0.17608 164 3PZ 0.24774 165 4XX -0.00674 166 4YY 0.00492 167 4ZZ -0.00146 168 4XY 0.01211 169 4XZ 0.01183 170 4YZ 0.01347 171 21 H 1S 0.52886 172 2S 0.31108 173 22 C 1S 1.99220 174 2S 0.70368 175 2PX 0.60645 176 2PY 0.75457 177 2PZ 0.64390 178 3S 0.48907 179 3PX 0.27375 180 3PY 0.17607 181 3PZ 0.24779 182 4XX -0.00674 183 4YY 0.00492 184 4ZZ -0.00147 185 4XY 0.01211 186 4XZ 0.01183 187 4YZ 0.01347 188 23 H 1S 0.52886 189 2S 0.31107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996742 0.361729 0.567570 -0.040453 -0.023077 0.000197 2 H 0.361729 0.610151 -0.038390 0.007059 0.000197 -0.000003 3 C 0.567570 -0.038390 4.863725 0.513833 -0.040450 0.007059 4 C -0.040453 0.007059 0.513833 4.863722 0.567567 -0.038390 5 C -0.023077 0.000197 -0.040450 0.567567 4.996739 0.361728 6 H 0.000197 -0.000003 0.007059 -0.038390 0.361728 0.610155 7 C 0.371240 -0.053192 -0.024797 -0.030114 -0.035092 0.005215 8 H -0.037704 -0.001213 0.003490 0.000899 0.001630 -0.000165 9 H -0.034294 -0.000541 -0.005808 0.001828 0.002204 -0.000109 10 C -0.035088 0.005215 -0.030120 -0.024795 0.371242 -0.053192 11 H 0.001628 -0.000165 0.000899 0.003489 -0.037712 -0.001210 12 H 0.002206 -0.000109 0.001826 -0.005804 -0.034287 -0.000543 13 H -0.049076 -0.007911 0.366954 -0.050069 0.005862 -0.000146 14 H 0.005863 -0.000146 -0.050068 0.366953 -0.049073 -0.007911 15 C 0.001062 -0.000074 0.002094 0.002094 0.001062 -0.000074 16 H -0.000104 0.000000 0.000173 0.000173 -0.000104 0.000000 17 H 0.000223 0.000003 -0.000026 -0.000026 0.000222 0.000003 18 O -0.020439 0.000694 0.001623 0.002493 -0.000062 -0.000014 19 O -0.000063 -0.000014 0.002496 0.001626 -0.020443 0.000694 20 C -0.005095 0.000944 -0.027135 -0.014283 0.108675 -0.008925 21 H 0.001566 -0.000045 0.001155 -0.000241 -0.025389 0.000007 22 C 0.108660 -0.008925 -0.014272 -0.027137 -0.005097 0.000944 23 H -0.025383 0.000007 -0.000242 0.001155 0.001566 -0.000045 7 8 9 10 11 12 1 C 0.371240 -0.037704 -0.034294 -0.035088 0.001628 0.002206 2 H -0.053192 -0.001213 -0.000541 0.005215 -0.000165 -0.000109 3 C -0.024797 0.003490 -0.005808 -0.030120 0.000899 0.001826 4 C -0.030114 0.000899 0.001828 -0.024795 0.003489 -0.005804 5 C -0.035092 0.001630 0.002204 0.371242 -0.037712 -0.034287 6 H 0.005215 -0.000165 -0.000109 -0.053192 -0.001210 -0.000543 7 C 5.075072 0.356914 0.368645 0.329146 -0.028743 -0.035151 8 H 0.356914 0.625235 -0.043448 -0.028744 -0.011486 0.004710 9 H 0.368645 -0.043448 0.601469 -0.035154 0.004712 -0.010679 10 C 0.329146 -0.028744 -0.035154 5.075084 0.356906 0.368643 11 H -0.028743 -0.011486 0.004712 0.356906 0.625253 -0.043451 12 H -0.035151 0.004710 -0.010679 0.368643 -0.043451 0.601470 13 H 0.005622 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 14 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 15 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 16 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 17 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 18 O 0.000367 0.000142 -0.000024 0.000172 -0.000004 -0.000001 19 O 0.000172 -0.000004 -0.000001 0.000367 0.000142 -0.000024 20 C -0.008675 0.000463 0.000388 -0.016332 -0.005289 0.002106 21 H 0.000177 -0.000510 0.000014 -0.002068 0.007915 -0.000275 22 C -0.016328 -0.005287 0.002106 -0.008677 0.000464 0.000388 23 H -0.002064 0.007911 -0.000275 0.000177 -0.000511 0.000014 13 14 15 16 17 18 1 C -0.049076 0.005863 0.001062 -0.000104 0.000223 -0.020439 2 H -0.007911 -0.000146 -0.000074 0.000000 0.000003 0.000694 3 C 0.366954 -0.050068 0.002094 0.000173 -0.000026 0.001623 4 C -0.050069 0.366953 0.002094 0.000173 -0.000026 0.002493 5 C 0.005862 -0.049073 0.001062 -0.000104 0.000222 -0.000062 6 H -0.000146 -0.007911 -0.000074 0.000000 0.000003 -0.000014 7 C 0.005622 -0.000116 0.000003 0.000003 -0.000003 0.000367 8 H -0.000185 0.000016 -0.000011 0.000001 -0.000001 0.000142 9 H -0.000064 -0.000002 0.000000 0.000000 0.000000 -0.000024 10 C -0.000116 0.005622 0.000003 0.000003 -0.000003 0.000172 11 H 0.000016 -0.000185 -0.000011 0.000001 -0.000001 -0.000004 12 H -0.000002 -0.000064 0.000000 0.000000 0.000000 -0.000001 13 H 0.612028 -0.007056 0.000109 0.000002 0.000087 0.000455 14 H -0.007056 0.612024 0.000109 0.000002 0.000087 -0.000013 15 C 0.000109 0.000109 4.653422 0.344916 0.370050 0.265689 16 H 0.000002 0.000002 0.344916 0.685990 -0.067631 -0.050494 17 H 0.000087 0.000087 0.370050 -0.067631 0.603018 -0.034069 18 O 0.000455 -0.000013 0.265689 -0.050494 -0.034069 8.198859 19 O -0.000013 0.000455 0.265657 -0.050478 -0.034067 -0.046029 20 C 0.000247 0.000046 -0.062516 0.005053 0.005088 -0.040904 21 H 0.000012 -0.000105 0.005511 0.000723 -0.000316 0.002094 22 C 0.000047 0.000247 -0.062520 0.005054 0.005087 0.232650 23 H -0.000105 0.000012 0.005511 0.000722 -0.000316 -0.034867 19 20 21 22 23 1 C -0.000063 -0.005095 0.001566 0.108660 -0.025383 2 H -0.000014 0.000944 -0.000045 -0.008925 0.000007 3 C 0.002496 -0.027135 0.001155 -0.014272 -0.000242 4 C 0.001626 -0.014283 -0.000241 -0.027137 0.001155 5 C -0.020443 0.108675 -0.025389 -0.005097 0.001566 6 H 0.000694 -0.008925 0.000007 0.000944 -0.000045 7 C 0.000172 -0.008675 0.000177 -0.016328 -0.002064 8 H -0.000004 0.000463 -0.000510 -0.005287 0.007911 9 H -0.000001 0.000388 0.000014 0.002106 -0.000275 10 C 0.000367 -0.016332 -0.002068 -0.008677 0.000177 11 H 0.000142 -0.005289 0.007915 0.000464 -0.000511 12 H -0.000024 0.002106 -0.000275 0.000388 0.000014 13 H -0.000013 0.000247 0.000012 0.000047 -0.000105 14 H 0.000455 0.000046 -0.000105 0.000247 0.000012 15 C 0.265657 -0.062516 0.005511 -0.062520 0.005511 16 H -0.050478 0.005053 0.000723 0.005054 0.000722 17 H -0.034067 0.005088 -0.000316 0.005087 -0.000316 18 O -0.046029 -0.040904 0.002094 0.232650 -0.034867 19 O 8.198912 0.232635 -0.034867 -0.040899 0.002095 20 C 0.232635 4.925871 0.363409 0.511379 -0.045550 21 H -0.034867 0.363409 0.566969 -0.045558 -0.000241 22 C -0.040899 0.511379 -0.045558 4.925860 0.363408 23 H 0.002095 -0.045550 -0.000241 0.363408 0.566952 Mulliken charges: 1 1 C -0.147908 2 H 0.124728 3 C -0.101589 4 C -0.101575 5 C -0.147908 6 H 0.124725 7 C -0.278301 8 H 0.127349 9 H 0.149031 10 C -0.278291 11 H 0.127344 12 H 0.149026 13 H 0.123303 14 H 0.123304 15 C 0.207911 16 H 0.125997 17 H 0.152588 18 O -0.478318 19 O -0.478349 20 C 0.078398 21 H 0.160062 22 C 0.078405 23 H 0.160068 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023180 3 C 0.021714 4 C 0.021729 5 C -0.023183 7 C -0.001922 10 C -0.001921 15 C 0.486496 18 O -0.478318 19 O -0.478349 20 C 0.238460 22 C 0.238473 Electronic spatial extent (au): = 1485.1787 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= -0.0003 Z= -1.0844 Tot= 1.0919 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5564 YY= -66.3027 ZZ= -62.1438 XY= 0.0000 XZ= -2.8230 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4446 YY= -2.3018 ZZ= 1.8572 XY= 0.0000 XZ= -2.8230 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7739 YYY= -0.0004 ZZZ= -0.9000 XYY= 4.0795 XXY= -0.0002 XXZ= 0.4489 XZZ= -11.0202 YZZ= 0.0000 YYZ= -2.8064 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9181 YYYY= -453.5160 ZZZZ= -374.8118 XXXY= 0.0002 XXXZ= -18.8663 YYYX= 0.0019 YYYZ= 0.0013 ZZZX= -10.3964 ZZZY= 0.0021 XXYY= -281.2255 XXZZ= -255.2278 YYZZ= -134.4993 XXYZ= -0.0026 YYXZ= -1.1852 ZZXY= -0.0007 N-N= 6.491451473703D+02 E-N=-2.463398153128D+03 KE= 4.958692771604D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168146 29.026243 2 O -19.168138 29.026377 3 O -10.286016 15.888299 4 O -10.237376 15.880867 5 O -10.236768 15.892190 6 O -10.185786 15.881676 7 O -10.185616 15.887770 8 O -10.185000 15.891300 9 O -10.184984 15.885116 10 O -10.169180 15.876564 11 O -10.168691 15.886139 12 O -1.102109 2.290447 13 O -1.006397 2.783779 14 O -0.830584 1.393776 15 O -0.761092 1.732925 16 O -0.735993 1.473514 17 O -0.729961 1.511910 18 O -0.641460 1.871418 19 O -0.607841 1.694977 20 O -0.606734 1.506882 21 O -0.585296 1.405902 22 O -0.528805 1.344211 23 O -0.500673 1.235733 24 O -0.494695 0.988488 25 O -0.470844 1.372465 26 O -0.453089 1.129571 27 O -0.451445 1.558107 28 O -0.439887 1.455852 29 O -0.408474 1.373777 30 O -0.397521 1.222892 31 O -0.388481 1.334937 32 O -0.379521 1.738460 33 O -0.362690 1.577963 34 O -0.351212 2.029234 35 O -0.345821 1.372065 36 O -0.328476 2.079876 37 O -0.322520 1.475394 38 O -0.317248 1.376127 39 O -0.274645 1.485802 40 O -0.196485 1.364435 41 O -0.190530 1.731178 42 V -0.004623 1.485906 43 V 0.015426 1.609493 44 V 0.081003 0.915256 45 V 0.109308 1.687680 46 V 0.112675 1.183834 47 V 0.119662 0.934112 48 V 0.130575 1.027779 49 V 0.133829 1.168386 50 V 0.145679 1.769703 51 V 0.154503 1.476401 52 V 0.169648 1.340633 53 V 0.171644 1.166348 54 V 0.175196 1.480218 55 V 0.180017 1.673714 56 V 0.197232 1.280064 57 V 0.203000 1.210239 58 V 0.212523 2.247527 59 V 0.242897 1.377398 60 V 0.243182 1.426367 61 V 0.247892 1.298404 62 V 0.305767 1.659870 63 V 0.317431 1.461579 64 V 0.328658 1.784658 65 V 0.375847 2.420390 66 V 0.435524 1.974858 67 V 0.470783 1.836106 68 V 0.482678 1.849438 69 V 0.487324 1.723559 70 V 0.505741 1.943893 71 V 0.530412 2.087611 72 V 0.534114 2.110106 73 V 0.546827 2.682794 74 V 0.570172 2.010558 75 V 0.573646 2.105233 76 V 0.582493 1.893035 77 V 0.582917 2.332984 78 V 0.605966 2.037523 79 V 0.626454 1.941503 80 V 0.646684 2.544738 81 V 0.651714 2.585711 82 V 0.680281 2.396422 83 V 0.691761 2.207310 84 V 0.725480 2.420010 85 V 0.738150 2.502920 86 V 0.747058 2.102163 87 V 0.763054 2.595530 88 V 0.804860 2.689972 89 V 0.813001 2.493134 90 V 0.824748 2.636470 91 V 0.835673 2.550312 92 V 0.847833 2.544074 93 V 0.849115 2.717493 94 V 0.859145 2.467431 95 V 0.866606 2.758925 96 V 0.882327 2.477275 97 V 0.888053 2.763373 98 V 0.891082 2.716589 99 V 0.897258 2.421002 100 V 0.904023 2.640260 101 V 0.919491 2.645955 102 V 0.950569 2.581721 103 V 0.962270 2.723166 104 V 0.973375 2.502432 105 V 0.985592 2.702460 106 V 1.011329 2.626434 107 V 1.053434 2.444060 108 V 1.076162 2.863316 109 V 1.120384 2.670483 110 V 1.129692 2.448526 111 V 1.140315 2.491326 112 V 1.148134 2.912327 113 V 1.199603 2.731463 114 V 1.202989 2.410033 115 V 1.251528 2.442994 116 V 1.289959 2.615621 117 V 1.314290 3.087465 118 V 1.329343 2.513767 119 V 1.399900 2.550928 120 V 1.415024 2.593748 121 V 1.441385 2.613880 122 V 1.462967 2.614743 123 V 1.486718 2.665810 124 V 1.533128 2.751256 125 V 1.563942 2.815386 126 V 1.584135 2.784698 127 V 1.628980 2.826429 128 V 1.644057 2.794721 129 V 1.679782 2.874932 130 V 1.732455 2.883997 131 V 1.746840 2.873347 132 V 1.759789 3.108729 133 V 1.792196 3.008120 134 V 1.857992 3.081140 135 V 1.870863 3.167669 136 V 1.893846 3.375133 137 V 1.898623 3.265903 138 V 1.944163 3.272794 139 V 1.961288 3.454013 140 V 1.963137 3.440220 141 V 1.988869 3.731041 142 V 2.013204 3.677410 143 V 2.015466 3.676641 144 V 2.023226 3.500503 145 V 2.059313 3.569043 146 V 2.077826 3.498441 147 V 2.098785 3.469626 148 V 2.113551 3.535524 149 V 2.181161 3.674602 150 V 2.183649 3.631398 151 V 2.237866 3.551323 152 V 2.261901 3.625792 153 V 2.278302 3.581179 154 V 2.279644 3.533999 155 V 2.316291 3.724523 156 V 2.318618 3.591505 157 V 2.372407 3.754124 158 V 2.414595 3.847210 159 V 2.448610 3.809449 160 V 2.459894 3.794880 161 V 2.464050 3.874328 162 V 2.482317 3.840107 163 V 2.510892 4.035234 164 V 2.550361 3.953507 165 V 2.590764 4.382745 166 V 2.633651 4.414848 167 V 2.648755 4.252939 168 V 2.674125 4.230528 169 V 2.691907 4.389535 170 V 2.701529 4.314748 171 V 2.754789 4.306954 172 V 2.767528 4.287457 173 V 2.803462 4.638605 174 V 2.888703 4.501858 175 V 2.896788 4.660149 176 V 2.943394 4.756901 177 V 3.132759 4.935452 178 V 3.137582 4.878393 179 V 4.011811 10.923725 180 V 4.124346 10.774139 181 V 4.127729 10.127328 182 V 4.223101 10.317828 183 V 4.288385 10.231892 184 V 4.360765 10.435651 185 V 4.379907 10.329780 186 V 4.448622 10.394595 187 V 4.508998 10.502705 188 V 4.603252 10.567459 189 V 4.870960 11.529689 Total kinetic energy from orbitals= 4.958692771604D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RB3LYP|6-31G(d)|C9H12O2|JEF15|28-No v-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity integral=grid=ultrafine gfprint pop=full||ex2endoTSblyp||0,1|C,1.1 078680759,-1.3664418867,0.3579036327|H,0.9703759042,-2.4453693277,0.30 52540067|C,0.7853701797,-0.7058665994,1.52908713|C,0.7854857686,0.7055 720468,1.5292352508|C,1.1079603297,1.36634607,0.358147418|H,0.97062346 26,2.4453079142,0.3057758843|C,2.1155960868,-0.7788215131,-0.608162941 |H,1.9443680308,-1.1717590339,-1.6193929631|H,3.1129046538,-1.13983373 59,-0.321385448|C,2.1155342176,0.7788458161,-0.608150868|H,1.944030501 5,1.1717903946,-1.6193342323|H,3.1128806262,1.1399380109,-0.3216112118 |H,0.318615271,-1.2455408316,2.3492272049|H,0.3188214033,1.2451390671, 2.3494951728|C,-2.578840865,-0.0001111467,0.1737513808|H,-3.4674140955 ,0.0000735697,-0.4823174841|H,-2.8776052576,-0.0003391296,1.2257136556 |O,-1.7805083675,-1.1440275366,-0.0942616302|O,-1.7804232091,1.1440273 137,-0.0936196648|C,-0.7166780627,0.6918789464,-0.8708530681|H,-0.3888 957161,1.3465697014,-1.6667038309|C,-0.7166591059,-0.6915193846,-0.871 1720027|H,-0.3886898322,-1.3459197252,-1.6671783916||Version=EM64W-G09 RevD.01|State=1-A|HF=-500.4905865|RMSD=6.333e-009|RMSF=7.237e-006|Dipo le=0.0623201,-0.000018,-0.425036|Quadrupole=0.4504274,-1.7113124,1.260 885,0.0005175,-2.1252201,-0.0007938|PG=C01 [X(C9H12O2)]||@ A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 0 days 0 hours 34 minutes 9.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 16:13:25 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoTSblyp.chk" ------------- ex2endoTSblyp ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1078680759,-1.3664418867,0.3579036327 H,0,0.9703759042,-2.4453693277,0.3052540067 C,0,0.7853701797,-0.7058665994,1.52908713 C,0,0.7854857686,0.7055720468,1.5292352508 C,0,1.1079603297,1.36634607,0.358147418 H,0,0.9706234626,2.4453079142,0.3057758843 C,0,2.1155960868,-0.7788215131,-0.608162941 H,0,1.9443680308,-1.1717590339,-1.6193929631 H,0,3.1129046538,-1.1398337359,-0.321385448 C,0,2.1155342176,0.7788458161,-0.608150868 H,0,1.9440305015,1.1717903946,-1.6193342323 H,0,3.1128806262,1.1399380109,-0.3216112118 H,0,0.318615271,-1.2455408316,2.3492272049 H,0,0.3188214033,1.2451390671,2.3494951728 C,0,-2.578840865,-0.0001111467,0.1737513808 H,0,-3.4674140955,0.0000735697,-0.4823174841 H,0,-2.8776052576,-0.0003391296,1.2257136556 O,0,-1.7805083675,-1.1440275366,-0.0942616302 O,0,-1.7804232091,1.1440273137,-0.0936196648 C,0,-0.7166780627,0.6918789464,-0.8708530681 H,0,-0.3888957161,1.3465697014,-1.6667038309 C,0,-0.7166591059,-0.6915193846,-0.8711720027 H,0,-0.3886898322,-1.3459197252,-1.6671783916 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3828 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.5146 calculate D2E/DX2 analytically ! ! R4 R(1,22) 2.3011 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.4114 calculate D2E/DX2 analytically ! ! R6 R(3,13) 1.0871 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(4,14) 1.0871 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(5,10) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(5,20) 2.301 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0983 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0987 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5577 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.0983 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0987 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.1045 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0936 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.4205 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.4206 calculate D2E/DX2 analytically ! ! R21 R(18,22) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.3929 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0814 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.3834 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0814 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.0019 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.9489 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 99.4782 calculate D2E/DX2 analytically ! ! A4 A(3,1,7) 120.6681 calculate D2E/DX2 analytically ! ! A5 A(3,1,22) 97.3168 calculate D2E/DX2 analytically ! ! A6 A(7,1,22) 94.1902 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 118.5412 calculate D2E/DX2 analytically ! ! A8 A(1,3,13) 120.1313 calculate D2E/DX2 analytically ! ! A9 A(4,3,13) 119.7622 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.5413 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 119.7615 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.1305 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 118.9999 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 120.6701 calculate D2E/DX2 analytically ! ! A15 A(4,5,20) 97.3165 calculate D2E/DX2 analytically ! ! A16 A(6,5,10) 115.9477 calculate D2E/DX2 analytically ! ! A17 A(6,5,20) 99.4819 calculate D2E/DX2 analytically ! ! A18 A(10,5,20) 94.1898 calculate D2E/DX2 analytically ! ! A19 A(1,7,8) 110.165 calculate D2E/DX2 analytically ! ! A20 A(1,7,9) 108.0571 calculate D2E/DX2 analytically ! ! A21 A(1,7,10) 112.8259 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 105.3237 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.9629 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 109.1843 calculate D2E/DX2 analytically ! ! A25 A(5,10,7) 112.8249 calculate D2E/DX2 analytically ! ! A26 A(5,10,11) 110.1643 calculate D2E/DX2 analytically ! ! A27 A(5,10,12) 108.0588 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 110.9631 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 109.1846 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 105.3233 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 110.585 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 109.889 calculate D2E/DX2 analytically ! ! A33 A(16,15,19) 109.8903 calculate D2E/DX2 analytically ! ! A34 A(17,15,18) 109.5653 calculate D2E/DX2 analytically ! ! A35 A(17,15,19) 109.5587 calculate D2E/DX2 analytically ! ! A36 A(18,15,19) 107.2904 calculate D2E/DX2 analytically ! ! A37 A(15,18,22) 105.8355 calculate D2E/DX2 analytically ! ! A38 A(15,19,20) 105.8316 calculate D2E/DX2 analytically ! ! A39 A(5,20,19) 102.2635 calculate D2E/DX2 analytically ! ! A40 A(5,20,21) 88.5826 calculate D2E/DX2 analytically ! ! A41 A(5,20,22) 107.0514 calculate D2E/DX2 analytically ! ! A42 A(19,20,21) 116.4631 calculate D2E/DX2 analytically ! ! A43 A(19,20,22) 108.9508 calculate D2E/DX2 analytically ! ! A44 A(21,20,22) 127.2456 calculate D2E/DX2 analytically ! ! A45 A(1,22,18) 102.2622 calculate D2E/DX2 analytically ! ! A46 A(1,22,20) 107.0492 calculate D2E/DX2 analytically ! ! A47 A(1,22,23) 88.5791 calculate D2E/DX2 analytically ! ! A48 A(18,22,20) 108.9493 calculate D2E/DX2 analytically ! ! A49 A(18,22,23) 116.4626 calculate D2E/DX2 analytically ! ! A50 A(20,22,23) 127.2515 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -171.1561 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,13) -5.4523 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) 33.2844 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,13) -161.0117 calculate D2E/DX2 analytically ! ! D5 D(22,1,3,4) -66.0263 calculate D2E/DX2 analytically ! ! D6 D(22,1,3,13) 99.6776 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,8) 47.5667 calculate D2E/DX2 analytically ! ! D8 D(2,1,7,9) -67.0055 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,10) 172.1827 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,8) -156.164 calculate D2E/DX2 analytically ! ! D11 D(3,1,7,9) 89.2638 calculate D2E/DX2 analytically ! ! D12 D(3,1,7,10) -31.5479 calculate D2E/DX2 analytically ! ! D13 D(22,1,7,8) -55.1 calculate D2E/DX2 analytically ! ! D14 D(22,1,7,9) -169.6722 calculate D2E/DX2 analytically ! ! D15 D(22,1,7,10) 69.5161 calculate D2E/DX2 analytically ! ! D16 D(2,1,22,18) 63.7478 calculate D2E/DX2 analytically ! ! D17 D(2,1,22,20) 178.2194 calculate D2E/DX2 analytically ! ! D18 D(2,1,22,23) -53.0451 calculate D2E/DX2 analytically ! ! D19 D(3,1,22,18) -57.3848 calculate D2E/DX2 analytically ! ! D20 D(3,1,22,20) 57.0868 calculate D2E/DX2 analytically ! ! D21 D(3,1,22,23) -174.1777 calculate D2E/DX2 analytically ! ! D22 D(7,1,22,18) -179.0555 calculate D2E/DX2 analytically ! ! D23 D(7,1,22,20) -64.584 calculate D2E/DX2 analytically ! ! D24 D(7,1,22,23) 64.1516 calculate D2E/DX2 analytically ! ! D25 D(1,3,4,5) 0.0065 calculate D2E/DX2 analytically ! ! D26 D(1,3,4,14) 165.7582 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,5) -165.7514 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,14) 0.0003 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 171.156 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,10) -33.288 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,20) 66.0225 calculate D2E/DX2 analytically ! ! D32 D(14,4,5,6) 5.4583 calculate D2E/DX2 analytically ! ! D33 D(14,4,5,10) 161.0144 calculate D2E/DX2 analytically ! ! D34 D(14,4,5,20) -99.6751 calculate D2E/DX2 analytically ! ! D35 D(4,5,10,7) 31.5312 calculate D2E/DX2 analytically ! ! D36 D(4,5,10,11) 156.1462 calculate D2E/DX2 analytically ! ! D37 D(4,5,10,12) -89.2814 calculate D2E/DX2 analytically ! ! D38 D(6,5,10,7) -172.203 calculate D2E/DX2 analytically ! ! D39 D(6,5,10,11) -47.5879 calculate D2E/DX2 analytically ! ! D40 D(6,5,10,12) 66.9844 calculate D2E/DX2 analytically ! ! D41 D(20,5,10,7) -69.5326 calculate D2E/DX2 analytically ! ! D42 D(20,5,10,11) 55.0825 calculate D2E/DX2 analytically ! ! D43 D(20,5,10,12) 169.6548 calculate D2E/DX2 analytically ! ! D44 D(4,5,20,19) 57.37 calculate D2E/DX2 analytically ! ! D45 D(4,5,20,21) 174.1644 calculate D2E/DX2 analytically ! ! D46 D(4,5,20,22) -57.1046 calculate D2E/DX2 analytically ! ! D47 D(6,5,20,19) -63.7614 calculate D2E/DX2 analytically ! ! D48 D(6,5,20,21) 53.033 calculate D2E/DX2 analytically ! ! D49 D(6,5,20,22) -178.236 calculate D2E/DX2 analytically ! ! D50 D(10,5,20,19) 179.0427 calculate D2E/DX2 analytically ! ! D51 D(10,5,20,21) -64.163 calculate D2E/DX2 analytically ! ! D52 D(10,5,20,22) 64.5681 calculate D2E/DX2 analytically ! ! D53 D(1,7,10,5) 0.0123 calculate D2E/DX2 analytically ! ! D54 D(1,7,10,11) -124.165 calculate D2E/DX2 analytically ! ! D55 D(1,7,10,12) 120.1806 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,5) 124.1912 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) 0.0138 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) -115.6405 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,5) -120.1544 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) 115.6683 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) 0.0139 calculate D2E/DX2 analytically ! ! D62 D(16,15,18,22) 102.1399 calculate D2E/DX2 analytically ! ! D63 D(17,15,18,22) -136.1659 calculate D2E/DX2 analytically ! ! D64 D(19,15,18,22) -17.3019 calculate D2E/DX2 analytically ! ! D65 D(16,15,19,20) -102.1352 calculate D2E/DX2 analytically ! ! D66 D(17,15,19,20) 136.1739 calculate D2E/DX2 analytically ! ! D67 D(18,15,19,20) 17.3057 calculate D2E/DX2 analytically ! ! D68 D(15,18,22,1) 123.8088 calculate D2E/DX2 analytically ! ! D69 D(15,18,22,20) 10.7389 calculate D2E/DX2 analytically ! ! D70 D(15,18,22,23) -141.6118 calculate D2E/DX2 analytically ! ! D71 D(15,19,20,5) -123.8225 calculate D2E/DX2 analytically ! ! D72 D(15,19,20,21) 141.5932 calculate D2E/DX2 analytically ! ! D73 D(15,19,20,22) -10.749 calculate D2E/DX2 analytically ! ! D74 D(5,20,22,1) 0.0102 calculate D2E/DX2 analytically ! ! D75 D(5,20,22,18) 109.8974 calculate D2E/DX2 analytically ! ! D76 D(5,20,22,23) -101.5632 calculate D2E/DX2 analytically ! ! D77 D(19,20,22,1) -109.8802 calculate D2E/DX2 analytically ! ! D78 D(19,20,22,18) 0.007 calculate D2E/DX2 analytically ! ! D79 D(19,20,22,23) 148.5463 calculate D2E/DX2 analytically ! ! D80 D(21,20,22,1) 101.5876 calculate D2E/DX2 analytically ! ! D81 D(21,20,22,18) -148.5252 calculate D2E/DX2 analytically ! ! D82 D(21,20,22,23) 0.0141 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.107868 -1.366442 0.357904 2 1 0 0.970376 -2.445369 0.305254 3 6 0 0.785370 -0.705867 1.529087 4 6 0 0.785486 0.705572 1.529235 5 6 0 1.107960 1.366346 0.358147 6 1 0 0.970623 2.445308 0.305776 7 6 0 2.115596 -0.778822 -0.608163 8 1 0 1.944368 -1.171759 -1.619393 9 1 0 3.112905 -1.139834 -0.321385 10 6 0 2.115534 0.778846 -0.608151 11 1 0 1.944031 1.171790 -1.619334 12 1 0 3.112881 1.139938 -0.321611 13 1 0 0.318615 -1.245541 2.349227 14 1 0 0.318821 1.245139 2.349495 15 6 0 -2.578841 -0.000111 0.173751 16 1 0 -3.467414 0.000074 -0.482317 17 1 0 -2.877605 -0.000339 1.225714 18 8 0 -1.780508 -1.144028 -0.094262 19 8 0 -1.780423 1.144027 -0.093620 20 6 0 -0.716678 0.691879 -0.870853 21 1 0 -0.388896 1.346570 -1.666704 22 6 0 -0.716659 -0.691519 -0.871172 23 1 0 -0.388690 -1.345920 -1.667178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088926 0.000000 3 C 1.382764 2.134916 0.000000 4 C 2.401914 3.385372 1.411439 0.000000 5 C 2.732788 3.814564 2.401922 1.382772 0.000000 6 H 3.814576 4.890677 3.385367 2.134903 1.088927 7 C 1.514628 2.218838 2.518464 2.922514 2.559459 8 H 2.155768 2.504997 3.387220 3.844638 3.324488 9 H 2.129074 2.586026 3.004995 3.499600 3.280626 10 C 2.559475 3.541364 2.922583 2.518495 1.514627 11 H 3.324344 4.211400 3.844561 3.387193 2.155759 12 H 3.280816 4.223472 3.499912 3.005174 2.129093 13 H 2.145439 2.458090 1.087078 2.167302 3.377783 14 H 3.377778 4.268875 2.167293 1.087076 2.145436 15 C 3.936063 4.312020 3.694989 3.695135 3.936205 16 H 4.848355 5.127810 4.757129 4.757229 4.848416 17 H 4.301550 4.651062 3.742619 3.742816 4.301771 18 O 2.932003 3.069278 3.067732 3.555431 3.853557 19 O 3.853382 4.539798 3.555078 3.067538 2.931941 20 C 3.012556 3.751227 3.157460 2.831450 2.301011 21 H 3.701320 4.484979 3.975484 3.464690 2.518133 22 C 2.301097 2.702971 2.831526 3.157572 3.012519 23 H 2.518147 2.635591 3.464708 3.975471 3.701120 6 7 8 9 10 6 H 0.000000 7 C 3.541364 0.000000 8 H 4.211606 1.098319 0.000000 9 H 4.223262 1.098725 1.746803 0.000000 10 C 2.218824 1.557667 2.203808 2.181356 0.000000 11 H 2.505078 2.203812 2.343549 2.897334 1.098322 12 H 2.585898 2.181359 2.897171 2.279772 1.098723 13 H 4.268861 3.491865 4.289343 3.866704 4.009133 14 H 2.458056 4.009059 4.922994 4.541872 3.491887 15 C 4.312331 4.822398 5.004752 5.825813 4.822375 16 H 5.128005 5.638485 5.652744 6.680261 5.638407 17 H 4.651488 5.375983 5.719990 6.291119 5.376024 18 O 4.540053 3.946783 4.025109 4.898683 4.375005 19 O 3.069382 4.375051 4.643805 5.404864 3.946718 20 C 2.702953 3.202147 3.333860 4.280513 2.845699 21 H 2.635563 3.451127 3.433415 4.500521 2.777591 22 C 3.751242 2.845780 2.805625 3.894716 3.201948 23 H 4.484829 2.777510 2.340037 3.756966 3.450696 11 12 13 14 15 11 H 0.000000 12 H 1.746800 0.000000 13 H 4.922900 4.542225 0.000000 14 H 4.289323 3.866865 2.490680 0.000000 15 C 5.004485 5.825872 3.831324 3.831574 0.000000 16 H 5.652385 6.680224 4.889092 4.889267 1.104531 17 H 5.719821 6.291293 3.609520 3.609881 1.093565 18 O 4.643388 5.404946 3.222928 4.010891 1.420461 19 O 4.024939 4.898614 4.010424 3.222710 1.420567 20 C 2.805336 3.894604 3.897992 3.427681 2.244482 21 H 2.339944 3.756915 4.831906 4.079339 3.161753 22 C 3.333308 4.280377 3.427784 3.898149 2.244467 23 H 3.432599 4.500115 4.079445 4.831959 3.161801 16 17 18 19 20 16 H 0.000000 17 H 1.806999 0.000000 18 O 2.074899 2.062518 0.000000 19 O 2.075007 2.062528 2.288055 0.000000 20 C 2.862884 3.089395 2.259509 1.392869 0.000000 21 H 3.562737 4.046470 3.257643 2.109968 1.081406 22 C 2.862894 3.089393 1.392885 2.259516 1.383398 23 H 3.562883 4.046494 2.109973 3.257736 2.212314 21 22 23 21 H 0.000000 22 C 2.212263 0.000000 23 H 2.692489 1.081402 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102823 -1.366377 0.287126 2 1 0 0.963884 -2.445315 0.238644 3 6 0 0.813686 -0.705532 1.466837 4 6 0 0.813817 0.705907 1.466661 5 6 0 1.102944 1.366411 0.286746 6 1 0 0.964185 2.445362 0.238046 7 6 0 2.082744 -0.778991 -0.707273 8 1 0 1.882894 -1.172156 -1.713150 9 1 0 3.087784 -1.139952 -0.448822 10 6 0 2.082695 0.778676 -0.707614 11 1 0 1.882577 1.171394 -1.713614 12 1 0 3.087772 1.139819 -0.449566 13 1 0 0.370381 -1.245013 2.300011 14 1 0 0.370615 1.245667 2.299707 15 6 0 -2.587615 -0.000036 0.207326 16 1 0 -3.494443 0.000013 -0.423271 17 1 0 -2.856416 -0.000020 1.267341 18 8 0 -1.797216 -1.144024 -0.082967 19 8 0 -1.797095 1.144031 -0.082848 20 6 0 -0.755831 0.691691 -0.889843 21 1 0 -0.450753 1.346196 -1.694821 22 6 0 -0.755832 -0.691708 -0.889848 23 1 0 -0.450582 -1.346294 -1.694689 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534536 0.9990408 0.9274158 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.084034189505 -2.582079155344 0.542589890916 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.084034189505 -2.582079155344 0.542589890916 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.084034189505 -2.582079155344 0.542589890916 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.084034189505 -2.582079155344 0.542589890916 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 1.821477502263 -4.620975340579 0.450971146727 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 1.821477502263 -4.620975340579 0.450971146727 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 1.537643652001 -1.333261447404 2.771920304287 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 1.537643652001 -1.333261447404 2.771920304287 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 1.537643652001 -1.333261447404 2.771920304287 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 1.537643652001 -1.333261447404 2.771920304287 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 1.537891093754 1.333971038525 2.771587363861 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 12 SP 3 bf 34 - 37 1.537891093754 1.333971038525 2.771587363861 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 13 SP 1 bf 38 - 41 1.537891093754 1.333971038525 2.771587363861 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 1.537891093754 1.333971038525 2.771587363861 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 2.084262487771 2.582141630573 0.541871084051 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 16 SP 3 bf 49 - 52 2.084262487771 2.582141630573 0.541871084051 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 17 SP 1 bf 53 - 56 2.084262487771 2.582141630573 0.541871084051 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 2.084262487771 2.582141630573 0.541871084051 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 1.822046420889 4.621065229020 0.449842009066 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 1.822046420889 4.621065229020 0.449842009066 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 3.935815804780 -1.472079563671 -1.336553201268 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 3.935815804780 -1.472079563671 -1.336553201268 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 3.935815804780 -1.472079563671 -1.336553201268 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 3.935815804780 -1.472079563671 -1.336553201268 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 3.558154122985 -2.215053144769 -3.237383457124 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 3.558154122985 -2.215053144769 -3.237383457124 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 5.835066016151 -2.154197814079 -0.848150834117 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 5.835066016151 -2.154197814079 -0.848150834117 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 3.935722932793 1.471485025403 -1.337196456695 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 3.935722932793 1.471485025403 -1.337196456695 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 3.935722932793 1.471485025403 -1.337196456695 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 3.935722932793 1.471485025403 -1.337196456695 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.557554820229 2.213613373786 -3.238261517243 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 3.557554820229 2.213613373786 -3.238261517243 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 5.835042699636 2.153946225090 -0.849555694396 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 5.835042699636 2.153946225090 -0.849555694396 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 0.699919209527 -2.352733287872 4.346391184779 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 0.699919209527 -2.352733287872 4.346391184779 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 0.700360287533 2.353969592796 4.345815994196 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 0.700360287533 2.353969592796 4.345815994196 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.889883878266 -0.000067155459 0.391789394023 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -4.889883878266 -0.000067155459 0.391789394023 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -4.889883878266 -0.000067155459 0.391789394023 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.889883878266 -0.000067155459 0.391789394023 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -6.603539850160 0.000024514409 -0.799865859937 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -6.603539850160 0.000024514409 -0.799865859937 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 47 S 3 bf 124 - 124 -5.397843982930 -0.000038430427 2.394926649289 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 48 S 1 bf 125 - 125 -5.397843982930 -0.000038430427 2.394926649289 0.1612777588D+00 0.1000000000D+01 Atom O18 Shell 49 S 6 bf 126 - 126 -3.396246580499 -2.161892503351 -0.156784845169 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 O18 Shell 50 SP 3 bf 127 - 130 -3.396246580499 -2.161892503351 -0.156784845169 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 O18 Shell 51 SP 1 bf 131 - 134 -3.396246580499 -2.161892503351 -0.156784845169 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 52 D 1 bf 135 - 140 -3.396246580499 -2.161892503351 -0.156784845169 0.8000000000D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.396017005388 2.161904702037 -0.156560007780 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.396017005388 2.161904702037 -0.156560007780 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.396017005388 2.161904702037 -0.156560007780 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.396017005388 2.161904702037 -0.156560007780 0.8000000000D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 -1.428313218714 1.307105694818 -1.681560005526 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 C20 Shell 58 SP 3 bf 157 - 160 -1.428313218714 1.307105694818 -1.681560005526 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 C20 Shell 59 SP 1 bf 161 - 164 -1.428313218714 1.307105694818 -1.681560005526 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 -1.428313218714 1.307105694818 -1.681560005526 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 -0.851799287658 2.543941458482 -3.202748341598 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 -0.851799287658 2.543941458482 -3.202748341598 0.1612777588D+00 0.1000000000D+01 Atom C22 Shell 63 S 6 bf 173 - 173 -1.428315245232 -1.307138353178 -1.681568989324 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 C22 Shell 64 SP 3 bf 174 - 177 -1.428315245232 -1.307138353178 -1.681568989324 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 C22 Shell 65 SP 1 bf 178 - 181 -1.428315245232 -1.307138353178 -1.681568989324 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 66 D 1 bf 182 - 187 -1.428315245232 -1.307138353178 -1.681568989324 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -0.851476181710 -2.544126250935 -3.202498761991 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 -0.851476181710 -2.544126250935 -3.202498761991 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 649.1451473703 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex2endoTSblyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586530 A.U. after 1 cycles NFock= 1 Conv=0.38D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.84D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.92D-13 1.01D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.63D-16 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 402 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76109 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60784 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52880 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43989 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37952 -0.36269 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32848 -0.32252 -0.31725 -0.27465 -0.19649 Alpha occ. eigenvalues -- -0.19053 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11966 0.13057 0.13383 0.14568 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17164 0.17520 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21252 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32866 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53411 0.54683 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65171 Alpha virt. eigenvalues -- 0.68028 0.69176 0.72548 0.73815 0.74706 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81300 0.82475 0.83567 Alpha virt. eigenvalues -- 0.84783 0.84911 0.85914 0.86661 0.88233 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89726 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95057 0.96227 0.97338 0.98559 1.01133 Alpha virt. eigenvalues -- 1.05343 1.07616 1.12038 1.12969 1.14031 Alpha virt. eigenvalues -- 1.14813 1.19960 1.20299 1.25153 1.28996 Alpha virt. eigenvalues -- 1.31429 1.32934 1.39990 1.41502 1.44138 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53313 1.56394 1.58413 Alpha virt. eigenvalues -- 1.62898 1.64406 1.67978 1.73246 1.74684 Alpha virt. eigenvalues -- 1.75979 1.79220 1.85799 1.87086 1.89385 Alpha virt. eigenvalues -- 1.89862 1.94416 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01320 2.01547 2.02323 2.05931 2.07783 Alpha virt. eigenvalues -- 2.09878 2.11355 2.18116 2.18365 2.23787 Alpha virt. eigenvalues -- 2.26190 2.27830 2.27964 2.31629 2.31862 Alpha virt. eigenvalues -- 2.37241 2.41459 2.44861 2.45989 2.46405 Alpha virt. eigenvalues -- 2.48232 2.51089 2.55036 2.59076 2.63365 Alpha virt. eigenvalues -- 2.64876 2.67413 2.69191 2.70153 2.75479 Alpha virt. eigenvalues -- 2.76753 2.80346 2.88870 2.89679 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01181 4.12435 4.12773 Alpha virt. eigenvalues -- 4.22310 4.28838 4.36077 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00002 -0.00001 0.00003 -0.00009 0.00025 2 2S -0.00013 -0.00004 0.00008 -0.00040 0.00093 3 2PX -0.00004 -0.00003 -0.00004 0.00006 -0.00005 4 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 5 2PZ 0.00003 0.00002 0.00002 -0.00002 0.00005 6 3S 0.00103 0.00012 -0.00054 0.00145 -0.00417 7 3PX 0.00010 0.00011 0.00018 -0.00078 0.00116 8 3PY 0.00042 0.00003 -0.00038 0.00028 -0.00133 9 3PZ -0.00026 -0.00019 -0.00029 -0.00005 -0.00027 10 4XX 0.00003 0.00000 0.00004 -0.00002 0.00012 11 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 12 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 13 4XY 0.00001 0.00001 0.00002 -0.00008 0.00014 14 4XZ -0.00001 0.00000 0.00002 0.00009 -0.00009 15 4YZ -0.00002 -0.00002 -0.00002 0.00000 0.00001 16 2 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 17 2S 0.00007 0.00001 -0.00012 -0.00011 0.00006 18 3 C 1S 0.00003 0.00000 -0.00001 -0.00016 0.00014 19 2S 0.00008 -0.00002 -0.00003 -0.00021 0.00032 20 2PX -0.00007 -0.00002 0.00004 0.00009 -0.00005 21 2PY -0.00001 0.00000 -0.00001 -0.00005 -0.00003 22 2PZ -0.00002 -0.00001 -0.00004 0.00014 -0.00014 23 3S -0.00091 0.00033 0.00056 0.00021 -0.00042 24 3PX 0.00010 -0.00002 -0.00004 -0.00015 0.00041 25 3PY -0.00027 0.00010 -0.00012 0.00018 -0.00110 26 3PZ 0.00033 -0.00006 -0.00013 -0.00010 -0.00054 27 4XX 0.00009 0.00001 -0.00003 -0.00015 0.00015 28 4YY 0.00005 0.00001 -0.00001 -0.00013 0.00013 29 4ZZ 0.00004 0.00000 0.00000 -0.00014 0.00013 30 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 31 4XZ 0.00002 0.00001 -0.00002 0.00003 -0.00002 32 4YZ 0.00001 0.00000 0.00000 0.00004 0.00001 33 4 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 34 2S -0.00007 0.00005 -0.00003 -0.00021 -0.00033 35 2PX 0.00003 -0.00006 0.00004 0.00009 0.00005 36 2PY -0.00001 0.00001 0.00001 0.00005 -0.00002 37 2PZ 0.00001 -0.00003 -0.00004 0.00014 0.00014 38 3S 0.00083 -0.00050 0.00056 0.00021 0.00042 39 3PX -0.00008 0.00007 -0.00004 -0.00015 -0.00041 40 3PY -0.00025 0.00015 0.00012 -0.00017 -0.00110 41 3PZ -0.00025 0.00022 -0.00013 -0.00011 0.00054 42 4XX -0.00005 0.00007 -0.00003 -0.00015 -0.00015 43 4YY -0.00002 0.00005 -0.00001 -0.00013 -0.00013 44 4ZZ -0.00002 0.00003 0.00000 -0.00014 -0.00013 45 4XY 0.00002 0.00000 -0.00001 0.00004 0.00008 46 4XZ 0.00000 0.00002 -0.00002 0.00003 0.00002 47 4YZ 0.00001 -0.00001 0.00000 -0.00004 0.00000 48 5 C 1S 0.00001 -0.00002 0.00003 -0.00009 -0.00025 49 2S 0.00005 -0.00013 0.00008 -0.00039 -0.00094 50 2PX 0.00001 -0.00005 -0.00004 0.00006 0.00005 51 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 52 2PZ -0.00001 0.00003 0.00002 -0.00002 -0.00005 53 3S -0.00055 0.00088 -0.00054 0.00141 0.00418 54 3PX 0.00003 0.00014 0.00018 -0.00077 -0.00117 55 3PY 0.00024 -0.00035 0.00038 -0.00027 -0.00134 56 3PZ 0.00001 -0.00032 -0.00029 -0.00005 0.00027 57 4XX -0.00002 0.00003 0.00004 -0.00002 -0.00012 58 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 59 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 60 4XY 0.00000 -0.00001 -0.00002 0.00008 0.00014 61 4XZ 0.00001 -0.00001 0.00002 0.00008 0.00009 62 4YZ 0.00000 0.00002 0.00002 0.00000 0.00001 63 6 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 64 2S -0.00004 0.00006 -0.00012 -0.00010 -0.00006 65 7 C 1S 0.00002 0.00000 -0.00002 -0.00007 0.00005 66 2S 0.00013 0.00002 -0.00005 -0.00009 0.00007 67 2PX -0.00001 0.00001 0.00004 0.00013 -0.00014 68 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 69 2PZ -0.00002 -0.00001 0.00000 0.00005 0.00002 70 3S -0.00096 -0.00008 0.00003 0.00020 0.00052 71 3PX 0.00047 -0.00001 -0.00022 -0.00031 0.00031 72 3PY -0.00011 0.00013 0.00017 -0.00004 0.00019 73 3PZ -0.00017 -0.00005 0.00006 -0.00029 0.00051 74 4XX 0.00001 -0.00001 -0.00002 -0.00005 0.00005 75 4YY 0.00002 0.00001 -0.00003 -0.00005 0.00004 76 4ZZ 0.00002 0.00000 -0.00002 -0.00003 0.00003 77 4XY 0.00000 -0.00001 0.00000 0.00003 0.00001 78 4XZ 0.00003 0.00001 -0.00002 0.00002 -0.00001 79 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 80 8 H 1S 0.00007 0.00000 -0.00002 -0.00003 0.00004 81 2S -0.00003 0.00000 0.00007 -0.00037 0.00027 82 9 H 1S 0.00001 0.00001 0.00002 0.00000 -0.00004 83 2S -0.00010 0.00003 0.00011 0.00032 -0.00036 84 10 C 1S -0.00001 0.00002 -0.00002 -0.00007 -0.00005 85 2S -0.00007 0.00011 -0.00005 -0.00009 -0.00007 86 2PX 0.00002 0.00000 0.00004 0.00013 0.00014 87 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 88 2PZ 0.00001 -0.00002 0.00000 0.00005 -0.00002 89 3S 0.00054 -0.00080 0.00003 0.00021 -0.00052 90 3PX -0.00030 0.00036 -0.00022 -0.00031 -0.00031 91 3PY -0.00017 0.00000 -0.00017 0.00004 0.00019 92 3PZ 0.00007 -0.00016 0.00006 -0.00028 -0.00052 93 4XX -0.00001 0.00001 -0.00002 -0.00005 -0.00006 94 4YY -0.00001 0.00003 -0.00003 -0.00005 -0.00005 95 4ZZ -0.00001 0.00002 -0.00002 -0.00003 -0.00003 96 4XY 0.00001 0.00001 0.00000 -0.00003 0.00001 97 4XZ -0.00001 0.00003 -0.00002 0.00002 0.00001 98 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 99 11 H 1S -0.00004 0.00005 -0.00002 -0.00003 -0.00004 100 2S 0.00002 -0.00002 0.00007 -0.00036 -0.00027 101 12 H 1S 0.00000 0.00001 0.00002 0.00000 0.00004 102 2S 0.00008 -0.00006 0.00011 0.00031 0.00036 103 13 H 1S 0.00004 0.00000 -0.00003 0.00005 0.00002 104 2S -0.00006 0.00000 -0.00005 -0.00014 0.00013 105 14 H 1S -0.00003 0.00003 -0.00003 0.00005 -0.00002 106 2S 0.00004 -0.00004 -0.00005 -0.00014 -0.00013 107 15 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 108 2S 0.00016 0.00033 0.04865 -0.00053 0.00000 109 2PX 0.00012 0.00024 0.00093 0.00014 0.00000 110 2PY -0.00039 0.00019 0.00000 0.00000 -0.00006 111 2PZ -0.00003 -0.00006 -0.00040 -0.00001 0.00000 112 3S -0.00120 -0.00250 -0.01346 0.00269 0.00001 113 3PX -0.00035 -0.00074 -0.00021 0.00125 0.00001 114 3PY 0.00107 -0.00051 0.00000 0.00000 -0.00003 115 3PZ 0.00005 0.00010 0.00041 -0.00116 -0.00001 116 4XX 0.00006 0.00013 -0.00874 0.00018 0.00000 117 4YY 0.00016 0.00034 -0.00875 0.00004 0.00000 118 4ZZ 0.00001 0.00003 -0.00880 -0.00009 0.00000 119 4XY -0.00017 0.00008 0.00000 0.00000 0.00004 120 4XZ -0.00002 -0.00005 -0.00006 -0.00017 0.00000 121 4YZ 0.00005 -0.00003 0.00000 0.00000 -0.00006 122 16 H 1S 0.00006 0.00012 -0.00010 -0.00021 0.00000 123 2S -0.00001 -0.00001 0.00276 -0.00014 0.00000 124 17 H 1S 0.00007 0.00015 -0.00017 -0.00001 0.00000 125 2S 0.00006 0.00012 0.00248 0.00023 0.00000 126 18 O 1S 0.93685 0.32829 -0.00006 -0.00003 0.00013 127 2S 0.02428 0.00859 0.00005 0.00011 0.00031 128 2PX 0.00012 0.00003 0.00010 -0.00010 0.00007 129 2PY 0.00083 0.00027 0.00000 0.00004 0.00003 130 2PZ -0.00030 -0.00010 -0.00005 0.00003 -0.00003 131 3S 0.01250 0.00410 0.00094 -0.00007 -0.00324 132 3PX 0.00031 0.00004 -0.00058 0.00043 -0.00052 133 3PY 0.00033 0.00021 -0.00045 -0.00072 -0.00023 134 3PZ -0.00022 0.00001 0.00039 0.00015 0.00001 135 4XX -0.00776 -0.00271 -0.00014 -0.00015 0.00034 136 4YY -0.00781 -0.00277 -0.00049 -0.00001 0.00036 137 4ZZ -0.00776 -0.00266 0.00005 -0.00005 0.00033 138 4XY 0.00003 0.00000 0.00025 -0.00004 0.00016 139 4XZ 0.00002 0.00002 0.00017 0.00031 -0.00037 140 4YZ 0.00001 0.00001 -0.00004 0.00014 -0.00014 141 19 O 1S -0.32828 0.93686 -0.00006 -0.00003 -0.00013 142 2S -0.00844 0.02433 0.00005 0.00011 -0.00031 143 2PX -0.00005 0.00011 0.00010 -0.00010 -0.00007 144 2PY 0.00031 -0.00082 0.00000 -0.00004 0.00003 145 2PZ 0.00011 -0.00029 -0.00005 0.00003 0.00003 146 3S -0.00460 0.01233 0.00094 -0.00010 0.00324 147 3PX -0.00016 0.00027 -0.00058 0.00043 0.00052 148 3PY 0.00004 -0.00039 0.00045 0.00072 -0.00023 149 3PZ 0.00015 -0.00016 0.00039 0.00015 -0.00001 150 4XX 0.00272 -0.00776 -0.00014 -0.00014 -0.00034 151 4YY 0.00271 -0.00783 -0.00049 -0.00001 -0.00036 152 4ZZ 0.00276 -0.00772 0.00005 -0.00005 -0.00033 153 4XY 0.00001 -0.00003 -0.00025 0.00003 0.00016 154 4XZ 0.00000 0.00003 0.00017 0.00030 0.00037 155 4YZ 0.00000 -0.00001 0.00004 -0.00014 -0.00014 156 20 C 1S -0.00001 0.00000 -0.00012 0.69880 0.70559 157 2S -0.00003 0.00029 -0.00037 0.03444 0.03578 158 2PX 0.00013 -0.00022 -0.00006 -0.00042 -0.00033 159 2PY -0.00003 0.00015 0.00013 0.00028 -0.00006 160 2PZ -0.00010 0.00020 0.00003 0.00052 0.00061 161 3S 0.00090 -0.00189 0.00100 -0.00718 -0.01894 162 3PX -0.00080 0.00080 -0.00084 -0.00005 -0.00002 163 3PY 0.00021 -0.00065 -0.00051 -0.00057 0.00447 164 3PZ 0.00071 -0.00075 0.00071 -0.00059 -0.00249 165 4XX -0.00005 0.00008 0.00012 -0.00635 -0.00614 166 4YY -0.00014 0.00005 -0.00003 -0.00640 -0.00593 167 4ZZ -0.00006 0.00003 -0.00006 -0.00632 -0.00610 168 4XY 0.00000 -0.00008 0.00004 -0.00009 0.00004 169 4XZ 0.00004 -0.00006 -0.00017 -0.00019 -0.00020 170 4YZ 0.00001 0.00008 0.00001 -0.00008 -0.00001 171 21 H 1S 0.00004 0.00011 0.00006 -0.00027 -0.00008 172 2S 0.00009 0.00004 0.00031 0.00162 0.00089 173 22 C 1S 0.00001 0.00000 -0.00012 0.70525 -0.69914 174 2S 0.00025 0.00016 -0.00037 0.03476 -0.03546 175 2PX -0.00026 -0.00004 -0.00006 -0.00042 0.00032 176 2PY -0.00013 -0.00007 -0.00013 -0.00028 -0.00007 177 2PZ 0.00022 0.00005 0.00003 0.00052 -0.00061 178 3S -0.00204 -0.00048 0.00100 -0.00736 0.01887 179 3PX 0.00112 -0.00013 -0.00084 -0.00005 0.00001 180 3PY 0.00063 0.00024 0.00051 0.00053 0.00447 181 3PZ -0.00103 0.00009 0.00071 -0.00061 0.00249 182 4XX 0.00010 0.00001 0.00012 -0.00641 0.00608 183 4YY 0.00012 -0.00007 -0.00003 -0.00645 0.00587 184 4ZZ 0.00006 -0.00003 -0.00006 -0.00637 0.00604 185 4XY 0.00006 0.00005 -0.00004 0.00009 0.00004 186 4XZ -0.00007 -0.00001 -0.00017 -0.00020 0.00020 187 4YZ -0.00006 -0.00005 -0.00001 0.00008 -0.00001 188 23 H 1S 0.00006 0.00010 0.00006 -0.00027 0.00008 189 2S -0.00003 0.00009 0.00031 0.00163 -0.00088 6 7 8 9 10 O O O O O Eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 1 1 C 1S 0.10556 0.13920 -0.67318 0.70881 -0.01373 2 2S 0.00514 0.00701 -0.03515 0.03558 -0.00088 3 2PX -0.00010 0.00002 0.00015 -0.00004 -0.00002 4 2PY -0.00007 0.00006 -0.00052 0.00014 -0.00007 5 2PZ 0.00007 -0.00009 0.00021 -0.00011 -0.00022 6 3S 0.00062 0.00022 0.02263 -0.01335 0.00249 7 3PX 0.00118 0.00127 0.00034 -0.00004 -0.00029 8 3PY 0.00040 0.00037 0.00684 -0.00133 0.00054 9 3PZ -0.00131 -0.00139 0.00023 0.00031 0.00130 10 4XX -0.00118 -0.00141 0.00574 -0.00650 0.00008 11 4YY -0.00100 -0.00131 0.00558 -0.00626 0.00013 12 4ZZ -0.00114 -0.00134 0.00565 -0.00630 -0.00004 13 4XY -0.00003 -0.00001 -0.00003 0.00003 0.00000 14 4XZ 0.00006 0.00009 0.00000 -0.00013 0.00003 15 4YZ 0.00007 0.00007 -0.00001 0.00008 -0.00003 16 2 H 1S -0.00011 -0.00008 0.00017 -0.00010 -0.00003 17 2S 0.00042 0.00025 -0.00022 0.00166 0.00004 18 3 C 1S 0.00171 0.00236 -0.01268 0.01367 0.70238 19 2S -0.00016 -0.00012 -0.00038 0.00035 0.03493 20 2PX -0.00008 -0.00004 0.00011 -0.00008 -0.00014 21 2PY -0.00005 0.00007 -0.00012 0.00009 -0.00011 22 2PZ 0.00013 0.00012 0.00004 0.00014 -0.00024 23 3S 0.00108 0.00156 -0.00931 0.00329 -0.00784 24 3PX 0.00017 0.00023 -0.00199 0.00047 0.00012 25 3PY -0.00018 -0.00036 -0.00027 -0.00049 0.00068 26 3PZ -0.00065 -0.00122 0.00503 -0.00149 0.00108 27 4XX -0.00012 -0.00009 0.00013 -0.00021 -0.00671 28 4YY -0.00005 -0.00011 0.00024 -0.00020 -0.00675 29 4ZZ -0.00008 -0.00007 0.00018 -0.00024 -0.00659 30 4XY 0.00003 0.00006 -0.00004 0.00002 0.00002 31 4XZ -0.00004 -0.00002 -0.00002 0.00003 -0.00010 32 4YZ 0.00004 -0.00001 0.00009 -0.00016 -0.00001 33 4 C 1S 0.00171 -0.00236 0.01326 0.01310 0.70120 34 2S -0.00016 0.00012 0.00039 0.00033 0.03487 35 2PX -0.00008 0.00004 -0.00012 -0.00008 -0.00014 36 2PY 0.00005 0.00007 -0.00012 -0.00009 0.00011 37 2PZ 0.00013 -0.00012 -0.00003 0.00014 -0.00024 38 3S 0.00109 -0.00156 0.00944 0.00288 -0.00781 39 3PX 0.00017 -0.00023 0.00201 0.00038 0.00012 40 3PY 0.00018 -0.00036 -0.00025 0.00050 -0.00068 41 3PZ -0.00066 0.00122 -0.00509 -0.00127 0.00108 42 4XX -0.00012 0.00009 -0.00014 -0.00020 -0.00670 43 4YY -0.00005 0.00011 -0.00025 -0.00019 -0.00674 44 4ZZ -0.00008 0.00007 -0.00019 -0.00023 -0.00658 45 4XY -0.00003 0.00006 -0.00004 -0.00002 -0.00002 46 4XZ -0.00004 0.00002 0.00002 0.00003 -0.00010 47 4YZ -0.00004 -0.00002 0.00010 0.00016 0.00001 48 5 C 1S 0.10580 -0.13917 0.70330 0.67890 -0.01370 49 2S 0.00516 -0.00701 0.03666 0.03402 -0.00088 50 2PX -0.00010 -0.00002 -0.00015 -0.00004 -0.00002 51 2PY 0.00007 0.00006 -0.00052 -0.00012 0.00007 52 2PZ 0.00007 0.00009 -0.00021 -0.00010 -0.00022 53 3S 0.00061 -0.00022 -0.02319 -0.01236 0.00248 54 3PX 0.00119 -0.00127 -0.00034 -0.00003 -0.00029 55 3PY -0.00040 0.00038 0.00689 0.00104 -0.00054 56 3PZ -0.00131 0.00139 -0.00022 0.00032 0.00130 57 4XX -0.00118 0.00141 -0.00602 -0.00625 0.00008 58 4YY -0.00100 0.00131 -0.00585 -0.00601 0.00013 59 4ZZ -0.00115 0.00134 -0.00592 -0.00604 -0.00004 60 4XY 0.00003 -0.00001 -0.00004 -0.00003 0.00000 61 4XZ 0.00006 -0.00009 -0.00001 -0.00013 0.00003 62 4YZ -0.00007 0.00007 -0.00002 -0.00008 0.00003 63 6 H 1S -0.00011 0.00008 -0.00017 -0.00009 -0.00003 64 2S 0.00042 -0.00025 0.00030 0.00165 0.00004 65 7 C 1S 0.69361 0.68887 0.13708 -0.10880 0.00025 66 2S 0.03478 0.03522 0.00760 -0.00570 -0.00017 67 2PX -0.00009 -0.00014 0.00013 0.00006 -0.00002 68 2PY -0.00002 0.00006 -0.00008 0.00001 -0.00004 69 2PZ 0.00002 0.00002 -0.00003 -0.00008 -0.00010 70 3S -0.00979 -0.01799 -0.01280 0.00486 0.00051 71 3PX 0.00048 0.00111 0.00250 -0.00112 -0.00003 72 3PY 0.00104 -0.00254 -0.00160 -0.00054 -0.00004 73 3PZ -0.00032 -0.00046 -0.00310 0.00106 0.00041 74 4XX -0.00630 -0.00598 -0.00110 0.00083 -0.00004 75 4YY -0.00661 -0.00591 -0.00102 0.00089 -0.00005 76 4ZZ -0.00630 -0.00600 -0.00102 0.00078 -0.00004 77 4XY -0.00006 0.00001 0.00014 -0.00013 0.00001 78 4XZ 0.00008 0.00010 -0.00004 0.00007 -0.00006 79 4YZ 0.00004 0.00000 -0.00013 0.00011 -0.00001 80 8 H 1S -0.00009 0.00026 0.00025 -0.00007 0.00001 81 2S 0.00193 0.00210 0.00016 -0.00032 0.00023 82 9 H 1S -0.00012 0.00015 0.00041 -0.00012 -0.00005 83 2S 0.00181 0.00185 0.00030 -0.00018 -0.00015 84 10 C 1S 0.69455 -0.68789 -0.14172 -0.10286 0.00025 85 2S 0.03483 -0.03517 -0.00784 -0.00537 -0.00017 86 2PX -0.00009 0.00014 -0.00013 0.00006 -0.00002 87 2PY 0.00002 0.00006 -0.00008 -0.00001 0.00004 88 2PZ 0.00002 -0.00002 0.00002 -0.00008 -0.00010 89 3S -0.00981 0.01798 0.01300 0.00431 0.00051 90 3PX 0.00048 -0.00111 -0.00255 -0.00101 -0.00003 91 3PY -0.00104 -0.00254 -0.00157 0.00061 0.00004 92 3PZ -0.00032 0.00046 0.00315 0.00093 0.00041 93 4XX -0.00631 0.00597 0.00114 0.00079 -0.00004 94 4YY -0.00662 0.00590 0.00105 0.00084 -0.00005 95 4ZZ -0.00631 0.00600 0.00105 0.00074 -0.00004 96 4XY 0.00006 0.00001 0.00015 0.00012 -0.00001 97 4XZ 0.00008 -0.00010 0.00004 0.00007 -0.00006 98 4YZ -0.00004 0.00000 -0.00014 -0.00011 0.00001 99 11 H 1S -0.00009 -0.00026 -0.00025 -0.00006 0.00001 100 2S 0.00193 -0.00210 -0.00017 -0.00031 0.00023 101 12 H 1S -0.00012 -0.00015 -0.00041 -0.00010 -0.00005 102 2S 0.00181 -0.00185 -0.00030 -0.00016 -0.00015 103 13 H 1S -0.00001 -0.00001 -0.00006 -0.00008 -0.00030 104 2S 0.00027 0.00029 -0.00096 0.00026 0.00137 105 14 H 1S -0.00001 0.00001 0.00006 -0.00008 -0.00030 106 2S 0.00027 -0.00028 0.00097 0.00021 0.00137 107 15 C 1S -0.00001 0.00000 0.00000 0.00000 0.00001 108 2S -0.00007 0.00000 0.00000 0.00007 0.00000 109 2PX -0.00001 0.00000 0.00000 0.00009 -0.00002 110 2PY 0.00000 0.00002 0.00007 0.00000 0.00000 111 2PZ 0.00004 0.00000 0.00000 0.00004 -0.00011 112 3S 0.00025 0.00000 0.00000 -0.00014 0.00050 113 3PX 0.00007 0.00000 0.00000 -0.00014 0.00051 114 3PY 0.00000 -0.00010 -0.00034 0.00001 0.00000 115 3PZ -0.00023 0.00000 -0.00001 -0.00047 0.00033 116 4XX -0.00001 0.00000 0.00000 0.00006 -0.00002 117 4YY 0.00000 0.00000 0.00000 0.00001 0.00007 118 4ZZ -0.00003 0.00000 0.00000 0.00005 -0.00002 119 4XY 0.00000 -0.00002 0.00001 0.00000 0.00000 120 4XZ -0.00001 0.00000 0.00000 0.00001 -0.00004 121 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 122 16 H 1S -0.00003 0.00000 0.00000 -0.00006 0.00002 123 2S -0.00007 0.00000 0.00000 -0.00017 0.00029 124 17 H 1S 0.00001 0.00000 0.00000 0.00004 -0.00008 125 2S 0.00010 0.00000 0.00001 0.00027 -0.00018 126 18 O 1S -0.00003 -0.00005 -0.00011 0.00006 0.00004 127 2S -0.00013 -0.00022 -0.00054 0.00028 0.00025 128 2PX -0.00001 -0.00001 -0.00006 0.00002 -0.00003 129 2PY 0.00000 0.00000 -0.00002 0.00002 0.00003 130 2PZ 0.00000 0.00001 0.00001 -0.00004 -0.00003 131 3S 0.00063 0.00137 0.00360 -0.00157 -0.00144 132 3PX 0.00021 0.00035 0.00147 -0.00050 -0.00017 133 3PY 0.00011 0.00014 0.00051 -0.00019 -0.00052 134 3PZ -0.00013 -0.00028 -0.00046 0.00033 0.00010 135 4XX -0.00005 -0.00010 -0.00011 0.00012 0.00009 136 4YY -0.00008 -0.00015 -0.00031 0.00014 0.00000 137 4ZZ -0.00007 -0.00012 -0.00034 0.00021 0.00014 138 4XY 0.00004 0.00004 0.00008 -0.00002 -0.00003 139 4XZ -0.00003 -0.00003 -0.00004 0.00003 0.00003 140 4YZ -0.00002 -0.00003 -0.00002 -0.00001 0.00000 141 19 O 1S -0.00003 0.00005 0.00011 0.00005 0.00004 142 2S -0.00013 0.00022 0.00056 0.00026 0.00025 143 2PX -0.00001 0.00001 0.00006 0.00002 -0.00003 144 2PY 0.00000 0.00000 -0.00002 -0.00002 -0.00003 145 2PZ 0.00000 -0.00001 -0.00001 -0.00004 -0.00003 146 3S 0.00063 -0.00137 -0.00366 -0.00141 -0.00144 147 3PX 0.00021 -0.00035 -0.00149 -0.00044 -0.00017 148 3PY -0.00011 0.00014 0.00052 0.00017 0.00052 149 3PZ -0.00013 0.00028 0.00048 0.00031 0.00010 150 4XX -0.00005 0.00010 0.00012 0.00011 0.00009 151 4YY -0.00008 0.00015 0.00032 0.00013 0.00000 152 4ZZ -0.00007 0.00012 0.00035 0.00019 0.00014 153 4XY -0.00004 0.00004 0.00008 0.00002 0.00003 154 4XZ -0.00003 0.00003 0.00004 0.00002 0.00003 155 4YZ 0.00002 -0.00003 -0.00002 0.00001 0.00000 156 20 C 1S 0.00001 0.00002 -0.00020 -0.00011 0.00001 157 2S -0.00010 0.00020 -0.00133 -0.00052 -0.00027 158 2PX -0.00011 0.00009 -0.00016 -0.00008 -0.00007 159 2PY -0.00003 0.00006 -0.00008 0.00005 0.00017 160 2PZ 0.00003 -0.00005 -0.00009 -0.00002 -0.00020 161 3S 0.00045 -0.00068 0.00980 0.00224 0.00076 162 3PX 0.00068 -0.00175 0.00019 0.00036 -0.00033 163 3PY 0.00016 -0.00022 -0.00199 0.00065 -0.00043 164 3PZ -0.00043 0.00128 0.00399 0.00073 0.00097 165 4XX -0.00009 0.00011 -0.00002 0.00000 -0.00015 166 4YY -0.00007 0.00013 -0.00026 -0.00014 -0.00014 167 4ZZ -0.00012 0.00011 -0.00021 -0.00011 -0.00016 168 4XY 0.00004 0.00003 -0.00004 0.00006 -0.00003 169 4XZ 0.00006 -0.00007 0.00000 0.00006 -0.00006 170 4YZ -0.00005 0.00004 -0.00001 0.00008 0.00006 171 21 H 1S -0.00006 0.00024 -0.00014 -0.00012 0.00007 172 2S -0.00057 0.00085 0.00058 -0.00023 0.00049 173 22 C 1S 0.00001 -0.00002 0.00020 -0.00012 0.00001 174 2S -0.00010 -0.00020 0.00131 -0.00058 -0.00027 175 2PX -0.00011 -0.00009 0.00015 -0.00009 -0.00007 176 2PY 0.00003 0.00006 -0.00008 -0.00005 -0.00017 177 2PZ 0.00003 0.00005 0.00009 -0.00003 -0.00020 178 3S 0.00045 0.00068 -0.00970 0.00267 0.00076 179 3PX 0.00068 0.00175 -0.00017 0.00037 -0.00033 180 3PY -0.00016 -0.00022 -0.00201 -0.00056 0.00043 181 3PZ -0.00043 -0.00128 -0.00395 0.00090 0.00097 182 4XX -0.00009 -0.00011 0.00002 0.00000 -0.00015 183 4YY -0.00007 -0.00013 0.00025 -0.00015 -0.00014 184 4ZZ -0.00012 -0.00011 0.00020 -0.00011 -0.00016 185 4XY -0.00004 0.00003 -0.00004 -0.00006 0.00003 186 4XZ 0.00006 0.00007 0.00000 0.00006 -0.00006 187 4YZ 0.00005 0.00004 -0.00002 -0.00008 -0.00006 188 23 H 1S -0.00006 -0.00024 0.00014 -0.00013 0.00007 189 2S -0.00057 -0.00085 -0.00058 -0.00021 0.00049 11 12 13 14 15 O O O O O Eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76109 1 1 C 1S 0.01337 -0.00220 0.00284 -0.09083 0.01507 2 2S 0.00064 0.00217 -0.00019 0.16945 -0.02978 3 2PX 0.00005 -0.00174 0.00174 0.01464 -0.01409 4 2PY 0.00005 0.00066 0.00046 0.04658 -0.00964 5 2PZ 0.00010 -0.00015 0.00041 0.01667 -0.01498 6 3S -0.00372 0.00810 -0.02416 0.13003 -0.01716 7 3PX 0.00002 -0.00079 0.00466 0.00259 -0.00143 8 3PY -0.00115 0.00311 -0.01141 0.01294 0.00027 9 3PZ -0.00113 -0.00202 -0.00116 -0.00368 -0.00733 10 4XX -0.00013 0.00013 0.00000 -0.00594 0.00188 11 4YY -0.00002 -0.00037 0.00083 0.00085 -0.00037 12 4ZZ 0.00013 -0.00034 0.00064 -0.00009 -0.00054 13 4XY -0.00005 -0.00009 0.00020 0.00234 -0.00106 14 4XZ -0.00006 -0.00003 0.00010 -0.00570 0.00205 15 4YZ 0.00007 -0.00001 -0.00014 0.00227 -0.00148 16 2 H 1S 0.00000 0.00048 -0.00093 0.03694 -0.00501 17 2S -0.00002 0.00152 -0.00347 0.00571 -0.00021 18 3 C 1S -0.70149 -0.00162 0.00106 -0.09184 0.02765 19 2S -0.03560 0.00206 -0.00129 0.17564 -0.05300 20 2PX 0.00008 -0.00094 0.00080 0.01146 -0.00582 21 2PY -0.00029 0.00019 0.00087 0.02827 -0.01094 22 2PZ 0.00030 -0.00123 0.00064 -0.05057 0.00537 23 3S 0.01693 0.00147 0.00885 0.10903 -0.03559 24 3PX 0.00026 -0.00115 0.00281 -0.00083 -0.00033 25 3PY 0.00339 0.00004 0.00000 0.00133 -0.00318 26 3PZ -0.00281 0.00032 -0.00615 -0.00076 0.00016 27 4XX 0.00645 0.00009 -0.00023 -0.00844 0.00268 28 4YY 0.00606 -0.00009 0.00037 0.00290 -0.00093 29 4ZZ 0.00630 -0.00015 0.00023 0.00103 0.00080 30 4XY -0.00004 -0.00003 0.00002 0.00046 -0.00030 31 4XZ 0.00013 0.00023 -0.00022 -0.00449 0.00189 32 4YZ -0.00013 0.00005 -0.00009 0.00012 0.00017 33 4 C 1S 0.70267 -0.00162 -0.00106 -0.09183 0.02765 34 2S 0.03566 0.00206 0.00129 0.17564 -0.05300 35 2PX -0.00008 -0.00094 -0.00080 0.01145 -0.00581 36 2PY -0.00029 -0.00019 0.00087 -0.02828 0.01095 37 2PZ -0.00030 -0.00123 -0.00064 -0.05056 0.00536 38 3S -0.01694 0.00146 -0.00885 0.10902 -0.03559 39 3PX -0.00026 -0.00114 -0.00281 -0.00083 -0.00033 40 3PY 0.00339 -0.00003 0.00000 -0.00133 0.00319 41 3PZ 0.00281 0.00032 0.00616 -0.00076 0.00016 42 4XX -0.00646 0.00009 0.00023 -0.00844 0.00268 43 4YY -0.00607 -0.00009 -0.00037 0.00290 -0.00093 44 4ZZ -0.00631 -0.00015 -0.00023 0.00103 0.00080 45 4XY -0.00004 0.00003 0.00002 -0.00046 0.00030 46 4XZ -0.00013 0.00023 0.00022 -0.00449 0.00189 47 4YZ -0.00013 -0.00005 -0.00009 -0.00012 -0.00017 48 5 C 1S -0.01339 -0.00220 -0.00284 -0.09083 0.01507 49 2S -0.00064 0.00217 0.00019 0.16945 -0.02977 50 2PX -0.00005 -0.00174 -0.00174 0.01464 -0.01409 51 2PY 0.00005 -0.00066 0.00046 -0.04658 0.00963 52 2PZ -0.00010 -0.00015 -0.00041 0.01668 -0.01499 53 3S 0.00373 0.00810 0.02416 0.13003 -0.01715 54 3PX -0.00002 -0.00079 -0.00466 0.00259 -0.00143 55 3PY -0.00115 -0.00311 -0.01141 -0.01294 -0.00027 56 3PZ 0.00114 -0.00202 0.00117 -0.00367 -0.00733 57 4XX 0.00013 0.00013 0.00000 -0.00594 0.00188 58 4YY 0.00002 -0.00037 -0.00083 0.00085 -0.00037 59 4ZZ -0.00013 -0.00034 -0.00064 -0.00009 -0.00054 60 4XY -0.00005 0.00009 0.00020 -0.00234 0.00106 61 4XZ 0.00006 -0.00003 -0.00010 -0.00570 0.00205 62 4YZ 0.00007 0.00001 -0.00014 -0.00227 0.00148 63 6 H 1S 0.00000 0.00048 0.00093 0.03694 -0.00501 64 2S 0.00002 0.00152 0.00347 0.00571 -0.00021 65 7 C 1S -0.00018 -0.00040 0.00005 -0.08489 0.01846 66 2S 0.00018 0.00221 -0.00292 0.15996 -0.03377 67 2PX -0.00002 -0.00109 0.00093 -0.02348 -0.00350 68 2PY -0.00003 0.00046 0.00039 0.01948 -0.00479 69 2PZ 0.00008 0.00003 0.00028 0.02743 -0.00888 70 3S -0.00038 -0.00405 0.01573 0.11480 -0.03571 71 3PX -0.00003 0.00390 -0.00929 -0.00065 0.00035 72 3PY -0.00019 -0.00020 0.00659 0.00433 0.00036 73 3PZ -0.00036 -0.00046 0.00061 0.00303 -0.00252 74 4XX 0.00003 0.00020 -0.00022 -0.00109 0.00101 75 4YY 0.00004 0.00035 -0.00009 0.00166 -0.00025 76 4ZZ 0.00003 0.00026 -0.00026 -0.00009 0.00003 77 4XY 0.00000 -0.00015 -0.00021 0.00007 -0.00015 78 4XZ 0.00004 0.00011 -0.00020 -0.00254 0.00072 79 4YZ -0.00005 -0.00008 0.00013 -0.00008 -0.00002 80 8 H 1S 0.00000 0.00076 -0.00135 0.03970 -0.00617 81 2S -0.00023 0.00037 -0.00023 0.00578 0.00201 82 9 H 1S 0.00006 0.00003 0.00006 0.04104 -0.01213 83 2S 0.00009 -0.00141 0.00301 0.00393 -0.00228 84 10 C 1S 0.00018 -0.00040 -0.00005 -0.08489 0.01846 85 2S -0.00018 0.00221 0.00292 0.15996 -0.03376 86 2PX 0.00002 -0.00109 -0.00093 -0.02348 -0.00351 87 2PY -0.00003 -0.00046 0.00039 -0.01948 0.00479 88 2PZ -0.00008 0.00003 -0.00028 0.02744 -0.00889 89 3S 0.00038 -0.00405 -0.01573 0.11480 -0.03570 90 3PX 0.00003 0.00390 0.00929 -0.00065 0.00035 91 3PY -0.00019 0.00020 0.00659 -0.00433 -0.00036 92 3PZ 0.00036 -0.00046 -0.00061 0.00303 -0.00252 93 4XX -0.00003 0.00020 0.00022 -0.00109 0.00101 94 4YY -0.00004 0.00035 0.00009 0.00166 -0.00025 95 4ZZ -0.00003 0.00026 0.00026 -0.00009 0.00003 96 4XY 0.00000 0.00015 -0.00021 -0.00007 0.00015 97 4XZ -0.00004 0.00011 0.00020 -0.00254 0.00072 98 4YZ -0.00005 0.00008 0.00013 0.00008 0.00002 99 11 H 1S 0.00000 0.00076 0.00135 0.03970 -0.00617 100 2S 0.00024 0.00037 0.00023 0.00578 0.00201 101 12 H 1S -0.00006 0.00003 -0.00006 0.04104 -0.01213 102 2S -0.00009 -0.00141 -0.00301 0.00393 -0.00229 103 13 H 1S 0.00023 0.00030 -0.00023 0.03509 -0.01342 104 2S -0.00081 0.00016 0.00072 0.00135 -0.00330 105 14 H 1S -0.00023 0.00030 0.00023 0.03509 -0.01342 106 2S 0.00081 0.00016 -0.00072 0.00135 -0.00330 107 15 C 1S 0.00000 -0.08379 0.00000 0.01970 0.11339 108 2S 0.00000 0.16131 0.00000 -0.04074 -0.23761 109 2PX 0.00000 0.07991 0.00000 -0.00552 0.00194 110 2PY 0.00001 -0.00003 0.12925 0.00000 0.00002 111 2PZ 0.00000 -0.03327 0.00001 0.00181 -0.01810 112 3S 0.00000 0.02818 0.00000 -0.02453 -0.16898 113 3PX 0.00000 -0.01394 0.00000 0.00165 0.01305 114 3PY -0.00014 0.00000 0.00704 0.00000 0.00000 115 3PZ 0.00000 0.00246 0.00000 0.00090 -0.00529 116 4XX 0.00000 0.00386 0.00000 0.00089 0.00639 117 4YY 0.00000 0.00729 0.00000 -0.00134 -0.00340 118 4ZZ 0.00000 -0.00723 0.00000 0.00095 0.00332 119 4XY -0.00001 -0.00001 0.02358 0.00000 0.00000 120 4XZ 0.00000 -0.00742 0.00000 0.00020 -0.00307 121 4YZ -0.00003 0.00000 -0.00927 0.00000 0.00000 122 16 H 1S 0.00000 0.02521 0.00000 -0.00996 -0.06749 123 2S 0.00000 -0.00134 0.00000 -0.00091 -0.01200 124 17 H 1S 0.00000 0.02480 0.00000 -0.01054 -0.07838 125 2S 0.00000 0.00199 0.00000 -0.00171 -0.01785 126 18 O 1S -0.00001 -0.13072 0.15223 0.00874 0.01666 127 2S -0.00011 0.28297 -0.33385 -0.02045 -0.03952 128 2PX 0.00005 0.01173 -0.01914 0.02294 0.13343 129 2PY 0.00003 0.08699 -0.06063 -0.00894 -0.03455 130 2PZ 0.00005 -0.02448 0.03107 -0.00870 -0.08494 131 3S 0.00135 0.28640 -0.35987 -0.02061 -0.04325 132 3PX 0.00044 0.00340 -0.01862 0.01059 0.06055 133 3PY 0.00022 0.05252 -0.03652 -0.00389 -0.01469 134 3PZ -0.00039 -0.01122 0.02088 -0.00436 -0.03986 135 4XX 0.00007 -0.00064 -0.00054 0.00086 0.00155 136 4YY 0.00001 0.00724 0.00070 -0.00121 -0.00572 137 4ZZ 0.00001 -0.00547 0.00450 0.00058 0.00332 138 4XY 0.00003 -0.00207 -0.00029 0.00232 0.01288 139 4XZ -0.00001 -0.00670 0.00750 -0.00055 -0.00490 140 4YZ -0.00004 -0.00203 0.00255 -0.00086 -0.00751 141 19 O 1S 0.00001 -0.13067 -0.15226 0.00875 0.01668 142 2S 0.00011 0.28287 0.33393 -0.02046 -0.03955 143 2PX -0.00005 0.01173 0.01916 0.02293 0.13339 144 2PY 0.00003 -0.08696 -0.06065 0.00894 0.03454 145 2PZ -0.00005 -0.02449 -0.03110 -0.00869 -0.08492 146 3S -0.00135 0.28631 0.35996 -0.02062 -0.04328 147 3PX -0.00044 0.00340 0.01863 0.01058 0.06053 148 3PY 0.00022 -0.05251 -0.03654 0.00389 0.01469 149 3PZ 0.00039 -0.01122 -0.02089 -0.00435 -0.03985 150 4XX -0.00007 -0.00064 0.00054 0.00086 0.00155 151 4YY -0.00001 0.00724 -0.00070 -0.00121 -0.00572 152 4ZZ -0.00001 -0.00547 -0.00450 0.00058 0.00332 153 4XY 0.00003 0.00207 -0.00029 -0.00232 -0.01288 154 4XZ 0.00001 -0.00670 -0.00750 -0.00055 -0.00490 155 4YZ -0.00004 0.00203 0.00256 0.00086 0.00751 156 20 C 1S -0.00004 -0.05689 -0.04431 -0.02681 -0.12476 157 2S -0.00045 0.10583 0.08761 0.05409 0.25047 158 2PX -0.00004 -0.06057 -0.06093 0.01602 -0.01405 159 2PY -0.00002 -0.00989 0.04420 -0.01434 -0.07150 160 2PZ -0.00021 0.04381 0.04511 0.00181 -0.00957 161 3S 0.00396 0.03634 -0.01197 0.03269 0.17748 162 3PX -0.00118 0.00347 0.02172 0.00391 0.00558 163 3PY -0.00190 0.00075 0.01849 -0.00248 -0.00958 164 3PZ 0.00246 -0.00644 -0.03019 -0.00113 -0.00913 165 4XX -0.00010 0.00423 0.00653 -0.00158 -0.01043 166 4YY -0.00008 -0.00144 -0.00863 0.00141 0.00622 167 4ZZ -0.00014 -0.00125 0.00163 -0.00085 -0.00708 168 4XY -0.00005 -0.00187 -0.00594 0.00004 0.00010 169 4XZ -0.00010 -0.01133 -0.01154 0.00050 -0.00502 170 4YZ -0.00003 0.00107 0.00373 -0.00095 -0.00227 171 21 H 1S 0.00014 0.01240 0.01389 0.01617 0.06953 172 2S 0.00108 -0.00543 -0.01045 0.00404 0.01113 173 22 C 1S 0.00004 -0.05690 0.04429 -0.02681 -0.12478 174 2S 0.00045 0.10585 -0.08756 0.05410 0.25050 175 2PX 0.00004 -0.06059 0.06091 0.01601 -0.01406 176 2PY -0.00002 0.00989 0.04420 0.01434 0.07148 177 2PZ 0.00021 0.04381 -0.04508 0.00181 -0.00956 178 3S -0.00396 0.03633 0.01199 0.03269 0.17750 179 3PX 0.00118 0.00348 -0.02172 0.00391 0.00558 180 3PY -0.00190 -0.00076 0.01849 0.00248 0.00957 181 3PZ -0.00246 -0.00645 0.03019 -0.00113 -0.00914 182 4XX 0.00010 0.00423 -0.00654 -0.00158 -0.01042 183 4YY 0.00008 -0.00144 0.00863 0.00141 0.00622 184 4ZZ 0.00014 -0.00125 -0.00163 -0.00085 -0.00708 185 4XY -0.00005 0.00187 -0.00593 -0.00004 -0.00010 186 4XZ 0.00010 -0.01133 0.01154 0.00049 -0.00503 187 4YZ -0.00003 -0.00107 0.00373 0.00095 0.00227 188 23 H 1S -0.00014 0.01240 -0.01388 0.01617 0.06954 189 2S -0.00108 -0.00543 0.01045 0.00405 0.01114 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 0.01113 0.12383 -0.00143 0.02147 -0.01656 2 2S -0.02092 -0.24000 0.00196 -0.04459 0.03349 3 2PX 0.05209 -0.01857 -0.00996 0.01791 -0.08362 4 2PY -0.01252 -0.00644 0.00241 -0.00631 0.00168 5 2PZ -0.09373 -0.01779 -0.00584 -0.08443 0.12374 6 3S -0.02242 -0.20501 0.00936 -0.04160 0.03911 7 3PX 0.00829 -0.00453 -0.00047 0.00311 -0.02180 8 3PY -0.00893 -0.00113 0.00471 0.00028 0.00144 9 3PZ -0.01618 0.00332 -0.00342 -0.02831 0.02676 10 4XX 0.00488 0.00729 -0.00114 0.00470 -0.00495 11 4YY -0.00068 0.00066 0.00007 -0.00062 0.00076 12 4ZZ -0.00140 0.00084 -0.00008 -0.00135 0.00140 13 4XY 0.00412 -0.00285 -0.00111 0.00091 -0.00273 14 4XZ -0.00257 0.00642 0.00095 0.00054 0.00399 15 4YZ -0.00795 -0.00210 -0.00051 -0.00336 0.00516 16 2 H 1S -0.00369 -0.07761 0.00070 -0.01226 0.01475 17 2S -0.00328 -0.01834 -0.00130 -0.00156 0.00672 18 3 C 1S 0.10625 0.06308 0.00399 0.04873 -0.06534 19 2S -0.20697 -0.12599 -0.00650 -0.09902 0.13378 20 2PX 0.01157 -0.01280 -0.00191 -0.00075 -0.01191 21 2PY -0.05073 0.07625 -0.00060 0.06248 -0.08441 22 2PZ 0.00459 0.05687 -0.00505 0.01332 -0.01734 23 3S -0.14963 -0.07282 -0.00991 -0.07517 0.09797 24 3PX 0.00587 0.00393 -0.00028 0.00554 -0.00889 25 3PY -0.00539 0.02419 -0.00029 0.01631 -0.03207 26 3PZ -0.00676 -0.00813 0.00103 -0.01115 0.01443 27 4XX 0.00960 0.00421 0.00026 0.00312 -0.00406 28 4YY -0.00497 0.00622 0.00001 0.00455 -0.00597 29 4ZZ 0.00307 -0.00540 0.00065 -0.00168 0.00265 30 4XY -0.00112 0.00055 -0.00029 -0.00066 0.00208 31 4XZ 0.00307 0.00449 0.00056 0.00308 -0.00269 32 4YZ 0.00148 -0.00491 -0.00012 -0.00014 0.00035 33 4 C 1S 0.10623 -0.06311 0.00400 -0.04873 0.06534 34 2S -0.20693 0.12606 -0.00653 0.09903 -0.13377 35 2PX 0.01159 0.01280 -0.00191 0.00076 0.01189 36 2PY 0.05075 0.07621 0.00058 0.06247 -0.08441 37 2PZ 0.00456 -0.05689 -0.00505 -0.01333 0.01737 38 3S -0.14960 0.07287 -0.00993 0.07519 -0.09796 39 3PX 0.00587 -0.00393 -0.00028 -0.00554 0.00888 40 3PY 0.00539 0.02419 0.00029 0.01631 -0.03208 41 3PZ -0.00675 0.00813 0.00103 0.01115 -0.01442 42 4XX 0.00960 -0.00422 0.00026 -0.00312 0.00406 43 4YY -0.00498 -0.00622 0.00001 -0.00455 0.00597 44 4ZZ 0.00307 0.00540 0.00065 0.00168 -0.00265 45 4XY 0.00112 0.00055 0.00029 -0.00067 0.00208 46 4XZ 0.00307 -0.00449 0.00056 -0.00308 0.00268 47 4YZ -0.00148 -0.00491 0.00012 -0.00014 0.00035 48 5 C 1S 0.01109 -0.12384 -0.00142 -0.02147 0.01656 49 2S -0.02084 0.24001 0.00194 0.04457 -0.03349 50 2PX 0.05209 0.01855 -0.00996 -0.01790 0.08361 51 2PY 0.01249 -0.00644 -0.00241 -0.00629 0.00164 52 2PZ -0.09373 0.01783 -0.00586 0.08443 -0.12375 53 3S -0.02235 0.20503 0.00934 0.04158 -0.03911 54 3PX 0.00829 0.00453 -0.00047 -0.00311 0.02180 55 3PY 0.00893 -0.00114 -0.00471 0.00028 0.00143 56 3PZ -0.01618 -0.00331 -0.00343 0.02831 -0.02676 57 4XX 0.00488 -0.00730 -0.00114 -0.00470 0.00495 58 4YY -0.00068 -0.00066 0.00007 0.00062 -0.00076 59 4ZZ -0.00140 -0.00084 -0.00008 0.00136 -0.00140 60 4XY -0.00412 -0.00285 0.00111 0.00091 -0.00273 61 4XZ -0.00257 -0.00642 0.00095 -0.00054 -0.00399 62 4YZ 0.00795 -0.00210 0.00051 -0.00336 0.00516 63 6 H 1S -0.00367 0.07762 0.00070 0.01225 -0.01475 64 2S -0.00327 0.01834 -0.00130 0.00156 -0.00672 65 7 C 1S -0.11053 0.06891 0.01226 -0.03361 0.09294 66 2S 0.21310 -0.13382 -0.02383 0.06935 -0.18793 67 2PX 0.01341 0.02894 -0.01597 0.00121 -0.01619 68 2PY 0.03718 0.06701 -0.00485 -0.03435 0.09429 69 2PZ -0.01864 -0.03269 -0.00231 -0.01857 0.01655 70 3S 0.18635 -0.10961 -0.02841 0.05928 -0.18485 71 3PX 0.00303 0.00106 -0.00733 0.00238 -0.00799 72 3PY 0.00610 0.01618 0.00043 -0.01305 0.03917 73 3PZ -0.00681 -0.00447 -0.00204 -0.00845 0.01281 74 4XX -0.00239 -0.00240 0.00072 0.00103 -0.00229 75 4YY 0.00372 0.00769 -0.00059 -0.00378 0.01031 76 4ZZ -0.00301 -0.00347 0.00014 0.00023 -0.00213 77 4XY -0.00093 -0.00241 0.00011 -0.00032 0.00186 78 4XZ 0.00305 0.00336 -0.00019 0.00217 -0.00333 79 4YZ 0.00125 0.00256 -0.00009 0.00181 -0.00215 80 8 H 1S 0.07126 -0.04461 -0.00442 0.04088 -0.09018 81 2S 0.01671 -0.01069 0.00244 0.01923 -0.03179 82 9 H 1S 0.06860 -0.04511 -0.01416 0.02914 -0.08861 83 2S 0.01635 -0.00859 -0.00340 0.01117 -0.03288 84 10 C 1S -0.11056 -0.06887 0.01225 0.03361 -0.09294 85 2S 0.21314 0.13375 -0.02382 -0.06935 0.18793 86 2PX 0.01340 -0.02894 -0.01597 -0.00120 0.01618 87 2PY -0.03717 0.06703 0.00486 -0.03435 0.09429 88 2PZ -0.01861 0.03267 -0.00232 0.01858 -0.01660 89 3S 0.18640 0.10955 -0.02840 -0.05928 0.18485 90 3PX 0.00303 -0.00106 -0.00733 -0.00238 0.00799 91 3PY -0.00610 0.01619 -0.00043 -0.01305 0.03917 92 3PZ -0.00680 0.00447 -0.00204 0.00845 -0.01283 93 4XX -0.00239 0.00240 0.00072 -0.00103 0.00229 94 4YY 0.00371 -0.00769 -0.00059 0.00378 -0.01031 95 4ZZ -0.00301 0.00347 0.00014 -0.00023 0.00213 96 4XY 0.00093 -0.00241 -0.00011 -0.00032 0.00186 97 4XZ 0.00305 -0.00336 -0.00019 -0.00217 0.00333 98 4YZ -0.00125 0.00256 0.00009 0.00181 -0.00214 99 11 H 1S 0.07128 0.04459 -0.00441 -0.04088 0.09018 100 2S 0.01671 0.01068 0.00244 -0.01923 0.03179 101 12 H 1S 0.06862 0.04509 -0.01415 -0.02914 0.08862 102 2S 0.01635 0.00859 -0.00340 -0.01117 0.03289 103 13 H 1S -0.06029 -0.03697 -0.00390 -0.04655 0.06504 104 2S -0.01165 -0.00208 -0.00250 -0.01551 0.01993 105 14 H 1S -0.06028 0.03699 -0.00391 0.04655 -0.06504 106 2S -0.01165 0.00209 -0.00250 0.01552 -0.01993 107 15 C 1S -0.00900 0.00000 -0.12550 -0.00002 0.00000 108 2S 0.01867 0.00000 0.26474 0.00005 0.00001 109 2PX -0.00190 0.00000 -0.08974 -0.00002 0.00000 110 2PY 0.00000 -0.02033 -0.00001 0.19062 0.10861 111 2PZ -0.00114 0.00000 0.02928 0.00003 0.00002 112 3S 0.01546 0.00000 0.24904 0.00005 0.00001 113 3PX -0.00179 0.00000 -0.03687 -0.00001 0.00000 114 3PY 0.00000 -0.00352 0.00000 0.04993 0.02937 115 3PZ -0.00125 0.00000 0.00543 0.00001 0.00000 116 4XX -0.00069 0.00000 -0.00319 0.00000 0.00000 117 4YY 0.00018 0.00000 -0.01318 -0.00001 0.00000 118 4ZZ -0.00018 0.00000 0.00619 0.00000 0.00000 119 4XY 0.00000 -0.00231 0.00000 0.01681 0.00941 120 4XZ -0.00006 0.00000 0.00308 0.00000 0.00000 121 4YZ 0.00000 0.00097 0.00000 -0.00345 -0.00233 122 16 H 1S 0.00636 0.00000 0.11737 0.00002 0.00000 123 2S 0.00074 0.00000 0.03372 0.00001 0.00000 124 17 H 1S 0.00563 0.00000 0.11789 0.00004 0.00001 125 2S 0.00069 0.00000 0.03919 0.00002 0.00001 126 18 O 1S -0.00040 -0.00740 0.06977 0.02367 0.01384 127 2S 0.00086 0.01624 -0.16285 -0.05594 -0.03064 128 2PX -0.01219 -0.01778 -0.10124 0.18277 0.10694 129 2PY 0.00340 0.00706 0.08532 -0.05075 -0.02947 130 2PZ 0.00148 0.00514 0.04049 -0.12311 -0.06174 131 3S 0.00176 0.02375 -0.21440 -0.06864 -0.05013 132 3PX -0.00513 -0.00621 -0.04074 0.08560 0.04713 133 3PY 0.00171 0.00426 0.04646 -0.02024 -0.01408 134 3PZ -0.00045 0.00186 0.01496 -0.06009 -0.02622 135 4XX -0.00036 -0.00108 0.00066 0.00273 0.00227 136 4YY 0.00037 0.00002 0.00964 -0.00354 -0.00125 137 4ZZ -0.00016 -0.00088 -0.00013 0.00463 0.00292 138 4XY -0.00100 -0.00056 -0.00459 0.00758 0.00415 139 4XZ -0.00018 0.00028 -0.00005 -0.00574 -0.00243 140 4YZ 0.00006 0.00012 -0.00057 -0.00442 -0.00206 141 19 O 1S -0.00040 0.00740 0.06977 -0.02366 -0.01385 142 2S 0.00086 -0.01624 -0.16286 0.05591 0.03065 143 2PX -0.01218 0.01777 -0.10119 -0.18278 -0.10693 144 2PY -0.00340 0.00706 -0.08530 -0.05077 -0.02947 145 2PZ 0.00147 -0.00513 0.04045 0.12313 0.06175 146 3S 0.00176 -0.02376 -0.21440 0.06861 0.05015 147 3PX -0.00513 0.00621 -0.04072 -0.08561 -0.04713 148 3PY -0.00170 0.00426 -0.04645 -0.02025 -0.01408 149 3PZ -0.00045 -0.00186 0.01494 0.06010 0.02623 150 4XX -0.00036 0.00108 0.00066 -0.00273 -0.00227 151 4YY 0.00037 -0.00002 0.00964 0.00355 0.00125 152 4ZZ -0.00016 0.00088 -0.00013 -0.00463 -0.00292 153 4XY 0.00100 -0.00056 0.00459 0.00758 0.00415 154 4XZ -0.00018 -0.00028 -0.00005 0.00574 0.00243 155 4YZ -0.00006 0.00012 0.00058 -0.00442 -0.00206 156 20 C 1S 0.00173 -0.01291 -0.06744 0.08870 0.04483 157 2S -0.00362 0.02431 0.13627 -0.18332 -0.09094 158 2PX 0.00412 0.01292 0.08221 0.01901 0.01229 159 2PY 0.00113 0.01631 -0.14871 -0.12265 -0.06152 160 2PZ -0.00958 0.00039 -0.09436 0.01957 -0.00099 161 3S -0.00388 0.03256 0.12089 -0.17209 -0.10152 162 3PX 0.00273 0.00415 0.02110 -0.01076 0.00588 163 3PY -0.00055 -0.00231 -0.02742 -0.02805 -0.01126 164 3PZ -0.00227 0.00541 -0.02663 0.01792 -0.00345 165 4XX 0.00085 -0.00050 -0.01164 0.00358 0.00223 166 4YY -0.00005 -0.00106 0.00676 0.00671 0.00338 167 4ZZ -0.00072 -0.00001 -0.00619 -0.00038 -0.00093 168 4XY 0.00031 0.00114 0.00834 0.00291 0.00202 169 4XZ -0.00024 0.00031 0.00654 0.00768 0.00381 170 4YZ -0.00009 -0.00037 -0.00738 0.00400 0.00079 171 21 H 1S 0.00350 0.01587 0.05609 -0.11148 -0.04941 172 2S 0.00438 0.00904 0.01647 -0.04732 -0.01841 173 22 C 1S 0.00173 0.01291 -0.06742 -0.08871 -0.04482 174 2S -0.00363 -0.02431 0.13622 0.18333 0.09092 175 2PX 0.00412 -0.01291 0.08223 -0.01899 -0.01229 176 2PY -0.00113 0.01632 0.14874 -0.12264 -0.06153 177 2PZ -0.00958 -0.00039 -0.09435 -0.01958 0.00099 178 3S -0.00389 -0.03256 0.12084 0.17211 0.10150 179 3PX 0.00272 -0.00414 0.02111 0.01077 -0.00587 180 3PY 0.00055 -0.00231 0.02742 -0.02805 -0.01126 181 3PZ -0.00227 -0.00542 -0.02662 -0.01792 0.00346 182 4XX 0.00085 0.00050 -0.01165 -0.00358 -0.00223 183 4YY -0.00005 0.00106 0.00676 -0.00671 -0.00338 184 4ZZ -0.00072 0.00001 -0.00619 0.00037 0.00093 185 4XY -0.00031 0.00114 -0.00834 0.00291 0.00202 186 4XZ -0.00024 -0.00031 0.00654 -0.00768 -0.00381 187 4YZ 0.00009 -0.00037 0.00738 0.00401 0.00079 188 23 H 1S 0.00349 -0.01587 0.05606 0.11150 0.04940 189 2S 0.00438 -0.00904 0.01646 0.04733 0.01841 21 22 23 24 25 O O O O O Eigenvalues -- -0.58530 -0.52880 -0.50067 -0.49469 -0.47084 1 1 C 1S -0.10190 0.01258 0.00927 0.00853 -0.05986 2 2S 0.20613 -0.02571 -0.01813 -0.01988 0.12490 3 2PX -0.00490 -0.01668 -0.03678 0.02444 -0.01423 4 2PY -0.07417 -0.02937 -0.01528 0.20214 -0.11460 5 2PZ -0.00522 -0.01583 -0.02813 0.00683 -0.07699 6 3S 0.19023 -0.02821 -0.02650 -0.02165 0.13289 7 3PX -0.00391 -0.01203 -0.01482 0.00525 -0.00405 8 3PY -0.03168 -0.01518 -0.01008 0.08185 -0.04979 9 3PZ -0.01128 -0.00518 -0.00890 -0.00107 -0.04248 10 4XX -0.00824 0.00105 0.00208 0.00014 -0.00658 11 4YY 0.00398 -0.00035 0.00028 -0.00246 0.01070 12 4ZZ -0.00814 0.00227 0.00144 -0.00172 -0.01136 13 4XY 0.00177 -0.00014 -0.00179 0.00068 0.00208 14 4XZ 0.00022 0.00117 0.00057 0.00175 0.00372 15 4YZ -0.00058 -0.00018 -0.00157 0.00197 -0.00131 16 2 H 1S 0.11594 0.00614 0.00304 -0.11394 0.12717 17 2S 0.05033 0.00714 0.00332 -0.06907 0.07882 18 3 C 1S 0.05846 -0.01090 0.00235 0.00660 0.06596 19 2S -0.11866 0.02267 -0.00933 -0.01361 -0.13624 20 2PX 0.03661 -0.02237 -0.04195 0.07606 0.03238 21 2PY -0.13441 0.00830 -0.00184 0.11880 0.07722 22 2PZ -0.11859 0.05577 0.02872 -0.16569 -0.08022 23 3S -0.10308 0.02504 0.00650 -0.02696 -0.13748 24 3PX 0.01229 -0.00563 -0.02135 0.02402 0.01681 25 3PY -0.03057 0.00052 0.00088 0.03597 0.02319 26 3PZ -0.03833 0.01641 0.00089 -0.05351 -0.04403 27 4XX 0.00366 -0.00084 0.00057 -0.00135 0.00217 28 4YY -0.00402 0.00138 -0.00071 -0.00242 0.00884 29 4ZZ 0.00655 -0.00074 0.00002 -0.00106 -0.00152 30 4XY -0.00205 0.00071 -0.00017 -0.00033 -0.00428 31 4XZ 0.00165 -0.00084 0.00177 0.00235 0.00539 32 4YZ 0.00623 -0.00036 -0.00056 -0.00215 0.01050 33 4 C 1S 0.05845 -0.01090 0.00234 0.00660 -0.06596 34 2S -0.11866 0.02267 -0.00931 -0.01362 0.13624 35 2PX 0.03663 -0.02237 -0.04195 0.07603 -0.03238 36 2PY 0.13438 -0.00829 0.00186 -0.11886 0.07720 37 2PZ -0.11862 0.05577 0.02872 -0.16566 0.08019 38 3S -0.10307 0.02505 0.00650 -0.02696 0.13748 39 3PX 0.01229 -0.00564 -0.02135 0.02401 -0.01681 40 3PY 0.03056 -0.00052 -0.00087 -0.03600 0.02319 41 3PZ -0.03833 0.01641 0.00090 -0.05351 0.04403 42 4XX 0.00366 -0.00084 0.00057 -0.00135 -0.00217 43 4YY -0.00402 0.00138 -0.00071 -0.00242 -0.00884 44 4ZZ 0.00655 -0.00074 0.00002 -0.00106 0.00152 45 4XY 0.00205 -0.00071 0.00017 0.00033 -0.00428 46 4XZ 0.00165 -0.00084 0.00177 0.00235 -0.00539 47 4YZ -0.00623 0.00036 0.00056 0.00215 0.01050 48 5 C 1S -0.10190 0.01259 0.00928 0.00853 0.05985 49 2S 0.20613 -0.02572 -0.01814 -0.01987 -0.12489 50 2PX -0.00489 -0.01669 -0.03678 0.02442 0.01419 51 2PY 0.07417 0.02936 0.01526 -0.20213 -0.11461 52 2PZ -0.00523 -0.01584 -0.02812 0.00687 0.07697 53 3S 0.19023 -0.02822 -0.02650 -0.02165 -0.13288 54 3PX -0.00390 -0.01203 -0.01482 0.00524 0.00404 55 3PY 0.03168 0.01518 0.01007 -0.08185 -0.04979 56 3PZ -0.01128 -0.00518 -0.00890 -0.00106 0.04248 57 4XX -0.00824 0.00105 0.00208 0.00014 0.00657 58 4YY 0.00398 -0.00035 0.00028 -0.00246 -0.01070 59 4ZZ -0.00814 0.00227 0.00144 -0.00172 0.01136 60 4XY -0.00177 0.00014 0.00179 -0.00068 0.00208 61 4XZ 0.00022 0.00117 0.00057 0.00175 -0.00372 62 4YZ 0.00057 0.00018 0.00157 -0.00197 -0.00130 63 6 H 1S 0.11594 0.00614 0.00302 -0.11393 -0.12718 64 2S 0.05033 0.00713 0.00331 -0.06907 -0.07882 65 7 C 1S 0.04070 -0.00054 -0.00047 0.00253 0.04568 66 2S -0.08231 0.00016 0.00105 -0.00468 -0.09251 67 2PX -0.08042 -0.00160 -0.02415 -0.06514 -0.09599 68 2PY -0.07814 -0.00870 -0.00004 0.09214 0.03431 69 2PZ 0.07206 -0.04597 -0.05556 0.09589 0.05646 70 3S -0.08200 0.00458 0.00440 -0.01096 -0.12495 71 3PX -0.02709 -0.00453 -0.01238 -0.02438 -0.04126 72 3PY -0.02368 -0.00287 -0.00031 0.03841 0.01622 73 3PZ 0.02414 -0.01340 -0.02142 0.03973 0.02432 74 4XX 0.00245 -0.00037 -0.00037 -0.00148 -0.00162 75 4YY -0.00227 -0.00009 0.00018 -0.00060 0.00757 76 4ZZ 0.00247 0.00067 0.00084 -0.00205 -0.00237 77 4XY 0.00348 0.00053 0.00023 -0.00269 0.00844 78 4XZ -0.00679 0.00193 0.00111 -0.00537 -0.00582 79 4YZ -0.00369 0.00018 0.00057 0.00210 -0.00562 80 8 H 1S -0.04273 0.02717 0.03104 -0.06041 -0.06683 81 2S -0.02045 0.02294 0.02212 -0.03981 -0.03626 82 9 H 1S -0.04628 -0.00435 -0.01781 -0.03886 -0.08959 83 2S -0.02120 -0.00130 -0.01087 -0.02751 -0.05314 84 10 C 1S 0.04070 -0.00055 -0.00047 0.00253 -0.04567 85 2S -0.08232 0.00016 0.00105 -0.00467 0.09251 86 2PX -0.08041 -0.00161 -0.02415 -0.06515 0.09583 87 2PY 0.07816 0.00868 0.00001 -0.09210 0.03427 88 2PZ 0.07204 -0.04598 -0.05556 0.09592 -0.05660 89 3S -0.08200 0.00458 0.00441 -0.01097 0.12495 90 3PX -0.02709 -0.00453 -0.01237 -0.02438 0.04119 91 3PY 0.02369 0.00287 0.00030 -0.03839 0.01620 92 3PZ 0.02413 -0.01340 -0.02142 0.03973 -0.02439 93 4XX 0.00245 -0.00037 -0.00037 -0.00149 0.00161 94 4YY -0.00226 -0.00009 0.00018 -0.00060 -0.00757 95 4ZZ 0.00247 0.00067 0.00084 -0.00205 0.00237 96 4XY -0.00348 -0.00053 -0.00023 0.00268 0.00844 97 4XZ -0.00679 0.00193 0.00111 -0.00538 0.00581 98 4YZ 0.00370 -0.00018 -0.00057 -0.00210 -0.00562 99 11 H 1S -0.04273 0.02717 0.03105 -0.06039 0.06690 100 2S -0.02046 0.02295 0.02212 -0.03980 0.03630 101 12 H 1S -0.04629 -0.00435 -0.01781 -0.03888 0.08950 102 2S -0.02120 -0.00130 -0.01087 -0.02752 0.05307 103 13 H 1S -0.06479 0.03302 0.01751 -0.11824 -0.12808 104 2S -0.02650 0.02056 0.01782 -0.07924 -0.07734 105 14 H 1S -0.06479 0.03302 0.01752 -0.11824 0.12807 106 2S -0.02650 0.02056 0.01782 -0.07923 0.07732 107 15 C 1S -0.00169 -0.00799 0.00616 0.00293 0.00000 108 2S 0.00472 0.01625 -0.01170 -0.00568 -0.00001 109 2PX -0.01516 -0.20376 0.11759 -0.04158 0.00003 110 2PY 0.00001 -0.00001 -0.00004 -0.00001 -0.09021 111 2PZ 0.01695 0.04304 0.34137 0.05971 -0.00010 112 3S 0.00453 0.03588 -0.02019 -0.00546 -0.00001 113 3PX -0.00585 -0.06427 0.04597 -0.01733 0.00001 114 3PY 0.00000 -0.00001 -0.00002 -0.00001 -0.03621 115 3PZ 0.00686 0.01506 0.14606 0.02868 -0.00004 116 4XX -0.00153 -0.01014 -0.00514 -0.00337 0.00000 117 4YY 0.00064 -0.00082 0.00162 0.00071 0.00001 118 4ZZ 0.00033 0.00858 0.00264 0.00255 -0.00001 119 4XY 0.00000 0.00000 0.00000 0.00000 -0.00457 120 4XZ 0.00153 0.01016 -0.00346 0.00243 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00103 122 16 H 1S 0.00258 0.07562 -0.15175 -0.00255 0.00001 123 2S 0.00192 0.05462 -0.09216 0.00223 0.00000 124 17 H 1S 0.00991 0.05256 0.14688 0.03190 -0.00006 125 2S 0.00326 0.03540 0.09046 0.01693 -0.00004 126 18 O 1S -0.00714 -0.03100 -0.01202 -0.01353 0.00506 127 2S 0.01759 0.07135 0.02258 0.03027 -0.01042 128 2PX -0.00051 -0.02473 0.07643 0.00496 -0.09821 129 2PY -0.02708 -0.20565 -0.02750 -0.06724 0.01477 130 2PZ 0.01271 -0.03919 0.21124 0.02031 0.04797 131 3S 0.01960 0.10269 0.05793 0.05108 -0.02822 132 3PX -0.00318 -0.02181 0.04772 -0.00035 -0.05229 133 3PY -0.01600 -0.12146 -0.01151 -0.03847 0.00482 134 3PZ 0.00771 -0.01899 0.11920 0.01120 0.02383 135 4XX 0.00185 0.00787 0.00095 0.00238 0.00099 136 4YY -0.00183 -0.01783 -0.00217 -0.00563 0.00138 137 4ZZ 0.00042 0.00773 -0.00411 0.00093 0.00027 138 4XY -0.00171 -0.00926 0.00574 -0.00110 -0.00433 139 4XZ -0.00005 -0.00311 -0.00350 -0.00141 0.00056 140 4YZ 0.00200 0.00442 0.01510 0.00349 0.00187 141 19 O 1S -0.00714 -0.03099 -0.01202 -0.01353 -0.00506 142 2S 0.01760 0.07135 0.02257 0.03027 0.01043 143 2PX -0.00052 -0.02468 0.07646 0.00499 0.09813 144 2PY 0.02708 0.20563 0.02748 0.06722 0.01472 145 2PZ 0.01271 -0.03919 0.21117 0.02030 -0.04798 146 3S 0.01961 0.10269 0.05793 0.05107 0.02823 147 3PX -0.00319 -0.02178 0.04774 -0.00033 0.05225 148 3PY 0.01600 0.12145 0.01150 0.03846 0.00479 149 3PZ 0.00771 -0.01899 0.11916 0.01120 -0.02384 150 4XX 0.00184 0.00787 0.00095 0.00237 -0.00100 151 4YY -0.00183 -0.01783 -0.00217 -0.00563 -0.00138 152 4ZZ 0.00041 0.00773 -0.00411 0.00093 -0.00028 153 4XY 0.00171 0.00925 -0.00574 0.00110 -0.00433 154 4XZ -0.00005 -0.00311 -0.00350 -0.00141 -0.00055 155 4YZ -0.00200 -0.00442 -0.01509 -0.00349 0.00187 156 20 C 1S 0.00881 -0.00678 -0.00869 -0.00118 0.00727 157 2S -0.01986 0.01227 0.01792 0.00210 -0.01257 158 2PX 0.02566 0.05773 0.10465 0.03580 -0.06155 159 2PY 0.04657 0.21743 -0.01424 0.03980 -0.01433 160 2PZ 0.00648 -0.13482 0.04020 -0.00952 0.05798 161 3S -0.00693 0.03720 0.02142 0.00964 -0.02719 162 3PX 0.00770 0.01421 0.04872 0.01170 -0.01896 163 3PY 0.01443 0.06584 -0.00113 0.01151 -0.00623 164 3PZ 0.00647 -0.04205 0.02312 -0.00171 0.00902 165 4XX 0.00114 -0.00187 -0.01051 -0.00124 0.00206 166 4YY -0.00083 0.00059 0.00177 -0.00001 -0.00143 167 4ZZ 0.00139 0.00466 0.00661 0.00176 -0.00026 168 4XY -0.00099 -0.00714 -0.00139 -0.00409 -0.00666 169 4XZ 0.00105 0.00106 -0.00002 0.00121 -0.00358 170 4YZ 0.00077 0.00165 -0.00162 -0.00002 0.00633 171 21 H 1S 0.00733 0.12868 0.00788 0.01868 -0.05127 172 2S 0.00510 0.08379 0.00862 0.00894 -0.04019 173 22 C 1S 0.00880 -0.00677 -0.00869 -0.00118 -0.00726 174 2S -0.01985 0.01226 0.01791 0.00210 0.01254 175 2PX 0.02565 0.05776 0.10467 0.03581 0.06160 176 2PY -0.04658 -0.21743 0.01424 -0.03980 -0.01431 177 2PZ 0.00648 -0.13483 0.04019 -0.00954 -0.05797 178 3S -0.00692 0.03719 0.02143 0.00965 0.02715 179 3PX 0.00770 0.01421 0.04872 0.01170 0.01897 180 3PY -0.01443 -0.06585 0.00114 -0.01151 -0.00622 181 3PZ 0.00647 -0.04205 0.02313 -0.00172 -0.00902 182 4XX 0.00114 -0.00186 -0.01051 -0.00124 -0.00206 183 4YY -0.00083 0.00060 0.00177 -0.00001 0.00143 184 4ZZ 0.00139 0.00465 0.00661 0.00176 0.00026 185 4XY 0.00099 0.00713 0.00138 0.00408 -0.00666 186 4XZ 0.00105 0.00106 -0.00002 0.00121 0.00358 187 4YZ -0.00077 -0.00165 0.00162 0.00003 0.00633 188 23 H 1S 0.00734 0.12869 0.00790 0.01870 0.05127 189 2S 0.00510 0.08380 0.00863 0.00894 0.04019 26 27 28 29 30 O O O O O Eigenvalues -- -0.45309 -0.45144 -0.43989 -0.40847 -0.39752 1 1 C 1S 0.00332 0.02705 -0.00010 0.00108 -0.02666 2 2S -0.00561 -0.05463 0.00168 -0.00168 0.06290 3 2PX 0.02757 -0.02374 0.05386 -0.14844 0.07352 4 2PY -0.02382 0.03895 -0.01060 0.03118 0.26786 5 2PZ 0.07845 0.01334 0.02383 0.23026 0.06603 6 3S -0.01457 -0.07824 -0.00693 -0.01373 0.08740 7 3PX 0.01388 -0.00668 0.02309 -0.05359 0.02931 8 3PY -0.01524 0.00837 -0.01334 0.00548 0.07494 9 3PZ 0.03217 -0.00696 0.01204 0.07457 0.03259 10 4XX 0.00548 0.00124 0.00108 -0.00397 0.00213 11 4YY -0.00118 -0.00413 -0.00074 -0.00235 -0.01220 12 4ZZ -0.00335 0.00632 -0.00121 0.00492 0.00201 13 4XY 0.00146 -0.00120 0.00204 -0.00381 0.00061 14 4XZ 0.00088 0.00060 0.00109 0.00210 -0.00072 15 4YZ 0.00202 -0.00008 0.00107 0.00380 0.00285 16 2 H 1S 0.00538 -0.04742 0.00171 -0.01722 -0.14877 17 2S 0.00406 -0.03228 -0.00269 -0.01648 -0.15129 18 3 C 1S 0.00270 -0.02759 -0.00239 -0.00474 -0.00868 19 2S -0.00847 0.05879 0.00483 0.00977 0.02299 20 2PX 0.02558 -0.02536 0.03927 0.00432 0.08809 21 2PY -0.06119 -0.03379 -0.00961 -0.19373 0.01381 22 2PZ -0.00847 0.04835 0.01796 -0.17664 -0.17989 23 3S -0.00219 0.06822 0.00677 0.01263 0.02900 24 3PX 0.01169 -0.00262 0.02088 -0.00358 0.02638 25 3PY -0.01735 -0.01956 -0.00208 -0.07023 0.03521 26 3PZ -0.00445 0.01266 0.00707 -0.06669 -0.03025 27 4XX 0.00169 -0.00124 0.00048 -0.00202 -0.00013 28 4YY -0.00107 -0.00304 0.00031 -0.00312 -0.00825 29 4ZZ -0.00047 0.00162 -0.00092 0.00348 0.00318 30 4XY 0.00027 0.00283 0.00067 -0.00043 -0.00635 31 4XZ -0.00142 -0.00227 -0.00273 0.00258 -0.00098 32 4YZ 0.00133 -0.00533 0.00071 0.00129 0.01036 33 4 C 1S 0.00257 0.02760 -0.00241 -0.00474 0.00868 34 2S -0.00819 -0.05882 0.00487 0.00977 -0.02298 35 2PX 0.02548 0.02543 0.03925 0.00436 -0.08806 36 2PY 0.06135 -0.03357 0.00964 0.19368 0.01386 37 2PZ -0.00826 -0.04836 0.01801 -0.17672 0.17985 38 3S -0.00187 -0.06823 0.00683 0.01262 -0.02899 39 3PX 0.01167 0.00265 0.02087 -0.00357 -0.02637 40 3PY 0.01743 -0.01950 0.00209 0.07021 0.03523 41 3PZ -0.00438 -0.01266 0.00708 -0.06671 0.03023 42 4XX 0.00169 0.00125 0.00048 -0.00201 0.00013 43 4YY -0.00108 0.00304 0.00031 -0.00312 0.00826 44 4ZZ -0.00046 -0.00162 -0.00092 0.00348 -0.00319 45 4XY -0.00029 0.00283 -0.00068 0.00043 -0.00635 46 4XZ -0.00143 0.00227 -0.00274 0.00258 0.00098 47 4YZ -0.00130 -0.00534 -0.00071 -0.00129 0.01035 48 5 C 1S 0.00345 -0.02704 -0.00007 0.00108 0.02666 49 2S -0.00588 0.05461 0.00164 -0.00167 -0.06291 50 2PX 0.02754 0.02383 0.05386 -0.14841 -0.07352 51 2PY 0.02363 0.03903 0.01060 -0.03113 0.26785 52 2PZ 0.07853 -0.01308 0.02383 0.23030 -0.06605 53 3S -0.01493 0.07818 -0.00701 -0.01372 -0.08741 54 3PX 0.01388 0.00673 0.02309 -0.05357 -0.02931 55 3PY 0.01519 0.00843 0.01335 -0.00546 0.07494 56 3PZ 0.03217 0.00707 0.01203 0.07458 -0.03259 57 4XX 0.00549 -0.00122 0.00108 -0.00397 -0.00213 58 4YY -0.00121 0.00413 -0.00074 -0.00235 0.01220 59 4ZZ -0.00332 -0.00633 -0.00121 0.00492 -0.00201 60 4XY -0.00146 -0.00121 -0.00204 0.00381 0.00061 61 4XZ 0.00088 -0.00059 0.00109 0.00210 0.00072 62 4YZ -0.00202 -0.00009 -0.00107 -0.00380 0.00285 63 6 H 1S 0.00514 0.04744 0.00169 -0.01724 0.14877 64 2S 0.00390 0.03229 -0.00270 -0.01649 0.15129 65 7 C 1S -0.00076 -0.00722 0.00409 0.00367 -0.00875 66 2S 0.00127 0.01264 -0.00955 -0.00881 0.01489 67 2PX 0.20966 0.00689 0.09186 0.11207 -0.02583 68 2PY 0.00041 -0.00189 -0.02188 0.13293 0.01531 69 2PZ 0.13931 -0.05243 0.10838 -0.16396 0.14473 70 3S 0.00470 0.02627 -0.00950 -0.02054 0.06316 71 3PX 0.09157 -0.00701 0.03529 0.04793 -0.00820 72 3PY -0.00053 0.00938 -0.00666 0.06655 0.03969 73 3PZ 0.06152 -0.01876 0.05196 -0.07197 0.06735 74 4XX 0.00866 -0.00045 0.00514 -0.00223 0.00291 75 4YY 0.00005 -0.00202 -0.00104 0.00154 -0.00511 76 4ZZ -0.00720 0.00098 -0.00403 0.00299 0.00020 77 4XY -0.00157 -0.00106 -0.00049 -0.00198 -0.00143 78 4XZ 0.00239 0.00245 0.00065 0.00408 -0.00623 79 4YZ -0.00202 0.00436 -0.00163 0.00189 -0.00696 80 8 H 1S -0.09812 0.04044 -0.06514 0.05053 -0.07711 81 2S -0.07769 0.03779 -0.04257 0.04872 -0.06552 82 9 H 1S 0.13163 0.00359 0.06571 0.00961 0.01170 83 2S 0.09845 0.00549 0.05389 0.01196 0.00673 84 10 C 1S -0.00081 0.00722 0.00408 0.00367 0.00875 85 2S 0.00138 -0.01265 -0.00953 -0.00881 -0.01490 86 2PX 0.20979 -0.00615 0.09189 0.11206 0.02583 87 2PY -0.00031 -0.00188 0.02194 -0.13300 0.01533 88 2PZ 0.13909 0.05292 0.10832 -0.16389 -0.14481 89 3S 0.00488 -0.02626 -0.00948 -0.02054 -0.06318 90 3PX 0.09158 0.00733 0.03530 0.04792 0.00820 91 3PY 0.00055 0.00938 0.00669 -0.06659 0.03970 92 3PZ 0.06143 0.01897 0.05194 -0.07194 -0.06740 93 4XX 0.00866 0.00048 0.00514 -0.00223 -0.00290 94 4YY 0.00004 0.00202 -0.00104 0.00154 0.00510 95 4ZZ -0.00720 -0.00101 -0.00403 0.00299 -0.00019 96 4XY 0.00158 -0.00105 0.00049 0.00198 -0.00143 97 4XZ 0.00240 -0.00244 0.00065 0.00408 0.00623 98 4YZ 0.00200 0.00437 0.00162 -0.00189 -0.00696 99 11 H 1S -0.09796 -0.04078 -0.06511 0.05051 0.07716 100 2S -0.07756 -0.03807 -0.04253 0.04871 0.06556 101 12 H 1S 0.13172 -0.00313 0.06571 0.00962 -0.01167 102 2S 0.09851 -0.00514 0.05389 0.01197 -0.00671 103 13 H 1S 0.00441 0.06596 0.00438 -0.02099 -0.10618 104 2S 0.00657 0.04510 0.00458 -0.02018 -0.10362 105 14 H 1S 0.00472 -0.06593 0.00444 -0.02100 0.10615 106 2S 0.00677 -0.04507 0.00463 -0.02019 0.10359 107 15 C 1S -0.01423 -0.00002 0.02213 0.00481 0.00000 108 2S 0.02955 0.00004 -0.04355 -0.01005 0.00000 109 2PX -0.14653 -0.00018 0.26767 0.01861 -0.00002 110 2PY 0.00028 -0.19258 0.00001 0.00001 -0.03018 111 2PZ 0.16279 0.00020 -0.02319 -0.04745 0.00000 112 3S 0.03601 0.00004 -0.06235 -0.01052 0.00000 113 3PX -0.05679 -0.00007 0.09989 0.00635 -0.00001 114 3PY 0.00011 -0.08482 0.00002 0.00001 -0.00597 115 3PZ 0.06678 0.00008 -0.00883 -0.01646 0.00000 116 4XX 0.00216 0.00000 -0.01171 -0.00167 0.00000 117 4YY -0.01758 -0.00002 0.02779 0.00656 0.00000 118 4ZZ 0.01538 0.00002 -0.01590 -0.00455 0.00000 119 4XY 0.00001 -0.00857 0.00000 0.00000 -0.00155 120 4XZ 0.00030 0.00000 -0.00579 0.00232 0.00000 121 4YZ -0.00001 0.00421 0.00000 0.00000 0.00341 122 16 H 1S 0.03421 0.00004 -0.14779 0.00072 0.00001 123 2S 0.02394 0.00003 -0.10846 0.00332 0.00001 124 17 H 1S 0.12956 0.00016 -0.08186 -0.03916 0.00000 125 2S 0.09073 0.00011 -0.05733 -0.03256 0.00000 126 18 O 1S 0.01024 0.01718 -0.01852 -0.00591 0.00589 127 2S -0.02371 -0.03784 0.04254 0.01225 -0.00926 128 2PX 0.12947 -0.22457 -0.19746 -0.04913 -0.02976 129 2PY -0.05497 0.03578 0.03818 -0.01560 0.03586 130 2PZ -0.02746 0.06185 0.09749 0.02818 -0.03723 131 3S -0.04555 -0.08343 0.07697 0.02609 -0.03740 132 3PX 0.06870 -0.11863 -0.10829 -0.02768 -0.02346 133 3PY -0.02781 0.01190 0.01586 -0.01337 0.01958 134 3PZ -0.00903 0.02660 0.05154 0.01715 -0.02472 135 4XX 0.00430 0.00124 -0.00751 -0.00016 0.00020 136 4YY -0.00404 0.00196 0.00337 -0.00143 0.00256 137 4ZZ 0.00296 0.00340 -0.00022 -0.00108 0.00230 138 4XY 0.00540 -0.00936 -0.00787 -0.00224 -0.00096 139 4XZ -0.00456 0.00007 0.00245 0.00178 -0.00047 140 4YZ 0.00088 0.00241 0.00407 0.00080 -0.00167 141 19 O 1S 0.01030 -0.01715 -0.01852 -0.00591 -0.00589 142 2S -0.02384 0.03778 0.04255 0.01225 0.00926 143 2PX 0.12885 0.22489 -0.19757 -0.04918 0.02979 144 2PY 0.05482 0.03591 -0.03813 0.01561 0.03586 145 2PZ -0.02733 -0.06189 0.09751 0.02820 0.03724 146 3S -0.04583 0.08330 0.07700 0.02608 0.03740 147 3PX 0.06837 0.11880 -0.10835 -0.02770 0.02348 148 3PY 0.02776 0.01197 -0.01584 0.01337 0.01958 149 3PZ -0.00898 -0.02660 0.05155 0.01716 0.02472 150 4XX 0.00430 -0.00123 -0.00751 -0.00016 -0.00019 151 4YY -0.00403 -0.00197 0.00337 -0.00143 -0.00256 152 4ZZ 0.00298 -0.00339 -0.00022 -0.00108 -0.00230 153 4XY -0.00538 -0.00937 0.00788 0.00225 -0.00096 154 4XZ -0.00456 -0.00008 0.00245 0.00178 0.00047 155 4YZ -0.00088 0.00240 -0.00407 -0.00080 -0.00167 156 20 C 1S -0.01982 0.03904 0.00120 0.00036 0.01173 157 2S 0.04502 -0.07664 -0.00593 -0.00409 -0.01812 158 2PX -0.06100 -0.11936 0.07444 0.03508 0.00410 159 2PY 0.00037 -0.06446 -0.00051 -0.01624 -0.00908 160 2PZ 0.05011 0.19276 -0.20316 -0.02444 0.02228 161 3S 0.05343 -0.13093 -0.00424 0.00472 -0.08514 162 3PX -0.02728 -0.03241 0.01622 0.01109 0.00799 163 3PY 0.00923 0.00144 -0.00218 -0.00684 0.02886 164 3PZ 0.01703 0.05476 -0.07790 -0.00590 0.00030 165 4XX -0.00565 0.00749 -0.00364 -0.00229 -0.00063 166 4YY 0.00143 -0.00156 0.00209 0.00056 0.00204 167 4ZZ -0.00053 -0.00159 0.00341 0.00105 0.00098 168 4XY -0.00288 -0.01267 0.00595 -0.00016 0.00031 169 4XZ -0.00215 -0.00509 0.00268 0.00240 0.00030 170 4YZ 0.00244 0.02117 -0.00408 -0.00023 0.00355 171 21 H 1S -0.01736 -0.17741 0.09703 0.00891 -0.02031 172 2S -0.02805 -0.13973 0.07207 0.00586 -0.01264 173 22 C 1S -0.01969 -0.03911 0.00120 0.00037 -0.01173 174 2S 0.04477 0.07680 -0.00593 -0.00410 0.01812 175 2PX -0.06133 0.11927 0.07443 0.03505 -0.00409 176 2PY -0.00017 -0.06445 0.00051 0.01625 -0.00907 177 2PZ 0.05067 -0.19263 -0.20307 -0.02440 -0.02225 178 3S 0.05301 0.13112 -0.00424 0.00471 0.08514 179 3PX -0.02737 0.03236 0.01623 0.01109 -0.00799 180 3PY -0.00925 0.00142 0.00219 0.00684 0.02887 181 3PZ 0.01719 -0.05471 -0.07788 -0.00589 -0.00029 182 4XX -0.00563 -0.00751 -0.00364 -0.00229 0.00063 183 4YY 0.00143 0.00156 0.00209 0.00056 -0.00204 184 4ZZ -0.00053 0.00159 0.00341 0.00105 -0.00098 185 4XY 0.00292 -0.01267 -0.00595 0.00017 0.00031 186 4XZ -0.00216 0.00508 0.00267 0.00240 -0.00031 187 4YZ -0.00251 0.02116 0.00408 0.00022 0.00355 188 23 H 1S -0.01789 0.17739 0.09697 0.00888 0.02029 189 2S -0.02847 0.13967 0.07202 0.00583 0.01263 31 32 33 34 35 O O O O O Eigenvalues -- -0.38848 -0.37952 -0.36269 -0.35121 -0.34582 1 1 C 1S -0.00041 0.00306 -0.00569 -0.00694 -0.00639 2 2S 0.00153 -0.00762 0.01715 0.01698 0.01795 3 2PX 0.01290 -0.01469 -0.06013 -0.02597 0.10674 4 2PY 0.02942 -0.03154 0.12609 0.03711 0.02179 5 2PZ -0.03664 -0.02873 -0.04281 -0.03909 0.07077 6 3S 0.00563 -0.00985 -0.02464 0.02035 0.00485 7 3PX -0.01382 -0.00445 -0.05209 -0.01224 0.05845 8 3PY 0.01082 0.00059 0.01707 0.00498 0.00418 9 3PZ 0.01708 -0.01242 -0.03425 -0.03629 0.05148 10 4XX 0.00088 0.00260 -0.00103 -0.00418 -0.00645 11 4YY -0.00270 0.00228 -0.00597 -0.00112 -0.00453 12 4ZZ 0.00053 -0.00269 0.00611 0.00420 0.00654 13 4XY 0.00422 -0.00450 -0.00171 -0.00076 0.00246 14 4XZ -0.00120 -0.00003 -0.00078 -0.00186 -0.00081 15 4YZ -0.01047 0.00385 -0.00075 -0.00121 0.00122 16 2 H 1S -0.02110 0.01894 -0.07139 -0.01554 -0.02344 17 2S -0.02028 0.02651 -0.07455 -0.03199 -0.02579 18 3 C 1S 0.01887 -0.00413 -0.00775 -0.00531 -0.00793 19 2S -0.04386 0.00809 0.00949 0.01311 0.01960 20 2PX -0.07043 -0.00822 -0.01643 -0.01412 0.12817 21 2PY -0.18935 0.11929 0.00625 -0.00268 -0.08254 22 2PZ 0.12422 -0.03034 -0.05109 -0.00121 0.01032 23 3S -0.06864 0.01606 0.08488 0.02833 0.00544 24 3PX -0.02685 -0.01341 -0.00883 0.00307 0.07370 25 3PY -0.05034 0.03665 0.02489 -0.00252 -0.02836 26 3PZ 0.04609 -0.01358 -0.05041 -0.00502 0.01504 27 4XX 0.00332 -0.00156 -0.00136 -0.00070 0.00004 28 4YY -0.00574 0.00241 -0.00511 -0.00115 -0.00060 29 4ZZ 0.00860 -0.00450 0.00298 0.00221 -0.00022 30 4XY 0.00132 -0.00129 0.00157 0.00125 0.00261 31 4XZ -0.00520 0.00400 0.00151 0.00003 -0.00542 32 4YZ -0.00236 0.00049 0.00160 -0.00081 0.00108 33 4 C 1S 0.01886 -0.00413 0.00775 0.00532 -0.00793 34 2S -0.04386 0.00810 -0.00948 -0.01313 0.01959 35 2PX -0.07042 -0.00825 0.01643 0.01401 0.12820 36 2PY 0.18940 -0.11930 0.00620 -0.00279 0.08251 37 2PZ 0.12421 -0.03036 0.05111 0.00121 0.01024 38 3S -0.06861 0.01612 -0.08489 -0.02834 0.00542 39 3PX -0.02685 -0.01343 0.00884 -0.00314 0.07369 40 3PY 0.05036 -0.03668 0.02488 -0.00256 0.02835 41 3PZ 0.04606 -0.01361 0.05042 0.00500 0.01502 42 4XX 0.00332 -0.00156 0.00136 0.00070 0.00004 43 4YY -0.00574 0.00241 0.00511 0.00115 -0.00060 44 4ZZ 0.00860 -0.00450 -0.00298 -0.00221 -0.00022 45 4XY -0.00132 0.00129 0.00157 0.00126 -0.00261 46 4XZ -0.00520 0.00400 -0.00151 -0.00003 -0.00541 47 4YZ 0.00237 -0.00049 0.00159 -0.00081 -0.00109 48 5 C 1S -0.00040 0.00306 0.00569 0.00694 -0.00639 49 2S 0.00151 -0.00760 -0.01715 -0.01699 0.01793 50 2PX 0.01287 -0.01472 0.06016 0.02590 0.10672 51 2PY -0.02941 0.03142 0.12613 0.03714 -0.02176 52 2PZ -0.03666 -0.02876 0.04274 0.03898 0.07084 53 3S 0.00557 -0.00986 0.02466 -0.02035 0.00485 54 3PX -0.01384 -0.00448 0.05210 0.01221 0.05845 55 3PY -0.01080 -0.00060 0.01706 0.00500 -0.00418 56 3PZ 0.01707 -0.01244 0.03423 0.03623 0.05152 57 4XX 0.00088 0.00260 0.00103 0.00418 -0.00644 58 4YY -0.00270 0.00227 0.00598 0.00113 -0.00453 59 4ZZ 0.00052 -0.00268 -0.00612 -0.00421 0.00654 60 4XY -0.00422 0.00450 -0.00171 -0.00076 -0.00247 61 4XZ -0.00120 -0.00004 0.00078 0.00185 -0.00080 62 4YZ 0.01047 -0.00385 -0.00076 -0.00121 -0.00122 63 6 H 1S -0.02109 0.01887 0.07142 0.01557 -0.02343 64 2S -0.02027 0.02644 0.07459 0.03202 -0.02577 65 7 C 1S -0.01875 0.01128 -0.00689 -0.00207 -0.00178 66 2S 0.04060 -0.02635 0.00956 0.00665 0.00152 67 2PX -0.08385 0.07654 -0.16728 -0.14299 -0.08440 68 2PY 0.19854 -0.13937 0.00467 -0.00120 -0.06109 69 2PZ 0.12412 -0.02468 -0.11379 -0.10280 -0.05867 70 3S 0.07966 -0.03239 0.06563 0.00143 0.01409 71 3PX -0.05122 0.03447 -0.08256 -0.05873 -0.04116 72 3PY 0.08018 -0.06421 0.02462 0.00650 -0.03077 73 3PZ 0.05446 -0.01563 -0.03582 -0.05107 -0.02360 74 4XX -0.00294 0.00628 -0.00588 -0.00631 -0.00833 75 4YY 0.00641 -0.00440 -0.00261 -0.00033 -0.00195 76 4ZZ -0.00881 0.00108 0.00714 0.00654 0.00993 77 4XY -0.00007 -0.00016 0.00960 0.00887 0.00011 78 4XZ -0.00390 0.00251 -0.00326 -0.00189 -0.00152 79 4YZ -0.00093 -0.00023 0.00929 0.00754 0.00010 80 8 H 1S -0.09379 0.02342 0.10131 0.08848 0.06541 81 2S -0.09649 0.01923 0.09991 0.08322 0.06324 82 9 H 1S -0.05302 0.06151 -0.11857 -0.10644 -0.05205 83 2S -0.04640 0.06012 -0.11146 -0.10356 -0.05402 84 10 C 1S -0.01875 0.01127 0.00689 0.00207 -0.00178 85 2S 0.04060 -0.02635 -0.00955 -0.00664 0.00152 86 2PX -0.08389 0.07645 0.16728 0.14306 -0.08423 87 2PY -0.19849 0.13936 0.00468 -0.00125 0.06105 88 2PZ 0.12413 -0.02477 0.11377 0.10285 -0.05859 89 3S 0.07968 -0.03234 -0.06563 -0.00143 0.01410 90 3PX -0.05125 0.03441 0.08256 0.05877 -0.04107 91 3PY -0.08017 0.06418 0.02462 0.00647 0.03076 92 3PZ 0.05448 -0.01566 0.03580 0.05109 -0.02358 93 4XX -0.00295 0.00628 0.00587 0.00632 -0.00833 94 4YY 0.00641 -0.00440 0.00262 0.00034 -0.00195 95 4ZZ -0.00881 0.00108 -0.00715 -0.00656 0.00992 96 4XY 0.00006 0.00016 0.00960 0.00887 -0.00010 97 4XZ -0.00390 0.00250 0.00325 0.00188 -0.00151 98 4YZ 0.00092 0.00023 0.00928 0.00754 -0.00009 99 11 H 1S -0.09372 0.02344 -0.10134 -0.08857 0.06533 100 2S -0.09643 0.01925 -0.09994 -0.08330 0.06315 101 12 H 1S -0.05309 0.06146 0.11855 0.10646 -0.05192 102 2S -0.04646 0.06008 0.11145 0.10358 -0.05390 103 13 H 1S 0.12059 -0.04946 -0.01527 0.01175 0.01046 104 2S 0.11931 -0.04870 -0.00095 0.00444 0.01307 105 14 H 1S 0.12062 -0.04948 0.01526 -0.01176 0.01042 106 2S 0.11935 -0.04870 0.00094 -0.00445 0.01303 107 15 C 1S 0.01610 0.02995 0.00001 -0.00001 0.02288 108 2S -0.04090 -0.07407 -0.00004 0.00002 -0.05582 109 2PX -0.07052 -0.12799 -0.00004 -0.00001 -0.03513 110 2PY 0.00000 0.00001 0.07719 -0.13494 -0.00006 111 2PZ -0.05923 -0.10343 -0.00003 -0.00007 0.20382 112 3S -0.04020 -0.07741 -0.00003 0.00002 -0.07809 113 3PX -0.02302 -0.05227 -0.00002 0.00000 -0.03716 114 3PY 0.00000 0.00000 0.00729 0.00273 -0.00002 115 3PZ -0.02010 -0.02761 -0.00001 -0.00001 0.05909 116 4XX -0.00215 -0.00365 0.00000 0.00000 -0.01380 117 4YY 0.00707 0.01381 0.00001 -0.00001 0.00258 118 4ZZ -0.00453 -0.00872 -0.00001 0.00000 0.01488 119 4XY 0.00000 0.00000 0.00319 -0.01641 0.00000 120 4XZ 0.00715 0.01401 0.00001 0.00000 -0.01270 121 4YZ 0.00000 0.00001 -0.01704 0.01359 0.00001 122 16 H 1S 0.03779 0.06860 0.00002 0.00004 -0.09777 123 2S 0.04370 0.07981 0.00003 0.00004 -0.09747 124 17 H 1S -0.04898 -0.09039 -0.00004 -0.00003 0.12353 125 2S -0.03184 -0.07222 -0.00003 -0.00003 0.13817 126 18 O 1S -0.02071 -0.03799 -0.01960 0.03006 -0.01775 127 2S 0.04030 0.07514 0.03675 -0.06081 0.03507 128 2PX -0.05048 -0.09545 0.08869 0.02281 -0.07144 129 2PY -0.10211 -0.19220 -0.14303 0.33763 -0.12031 130 2PZ 0.04926 0.11001 0.22329 -0.13251 -0.10211 131 3S 0.10020 0.17955 0.09461 -0.10694 0.08843 132 3PX -0.03131 -0.06242 0.06554 0.01548 -0.05535 133 3PY -0.06376 -0.12127 -0.09066 0.22430 -0.07437 134 3PZ 0.02970 0.06848 0.14879 -0.09401 -0.06649 135 4XX 0.00132 0.00310 0.00290 -0.00205 -0.00656 136 4YY -0.00801 -0.01402 -0.00758 0.01586 -0.00857 137 4ZZ -0.00360 -0.00685 -0.00646 0.00015 0.00655 138 4XY -0.00077 -0.00114 0.00273 0.00341 0.00057 139 4XZ 0.00198 0.00374 0.00015 -0.00069 -0.00437 140 4YZ 0.00085 0.00259 0.01085 -0.01030 -0.00482 141 19 O 1S -0.02072 -0.03800 0.01957 -0.03005 -0.01777 142 2S 0.04031 0.07515 -0.03670 0.06079 0.03511 143 2PX -0.05046 -0.09538 -0.08882 -0.02270 -0.07131 144 2PY 0.10212 0.19219 -0.14284 0.33757 0.12047 145 2PZ 0.04937 0.11025 -0.22323 0.13261 -0.10183 146 3S 0.10023 0.17958 -0.09447 0.10688 0.08851 147 3PX -0.03129 -0.06237 -0.06563 -0.01540 -0.05526 148 3PY 0.06377 0.12126 -0.09054 0.22427 0.07447 149 3PZ 0.02977 0.06863 -0.14875 0.09408 -0.06629 150 4XX 0.00132 0.00310 -0.00290 0.00206 -0.00656 151 4YY -0.00801 -0.01402 0.00757 -0.01585 -0.00858 152 4ZZ -0.00360 -0.00686 0.00646 -0.00016 0.00654 153 4XY 0.00077 0.00114 0.00274 0.00340 -0.00057 154 4XZ 0.00198 0.00374 -0.00015 0.00069 -0.00437 155 4YZ -0.00086 -0.00261 0.01085 -0.01030 0.00480 156 20 C 1S -0.00534 -0.01142 -0.01225 0.01538 -0.00448 157 2S 0.01187 0.02437 0.02571 -0.03475 0.01598 158 2PX 0.06320 0.11956 -0.09586 0.08548 -0.14537 159 2PY -0.11721 -0.23051 0.00438 0.02359 -0.18097 160 2PZ 0.02580 0.04964 -0.04143 -0.07334 -0.07949 161 3S 0.02479 0.04559 0.05280 -0.07147 0.00433 162 3PX 0.03415 0.05480 -0.06073 0.00091 -0.08093 163 3PY -0.02753 -0.05936 -0.02004 0.06543 -0.05889 164 3PZ 0.00507 0.02493 -0.02718 -0.00321 -0.06466 165 4XX -0.00330 -0.00955 0.00703 -0.01075 0.00084 166 4YY 0.00438 0.00880 -0.00348 0.01019 0.00549 167 4ZZ -0.00384 -0.00627 -0.00550 0.00161 -0.01066 168 4XY -0.00344 -0.00531 -0.00403 -0.00057 -0.00014 169 4XZ 0.00491 0.00893 -0.00345 0.00606 0.00358 170 4YZ 0.00192 0.00362 -0.00540 -0.00106 0.00793 171 21 H 1S -0.04800 -0.08530 0.01200 0.04001 -0.06524 172 2S -0.05590 -0.08498 0.00471 0.03845 -0.07197 173 22 C 1S -0.00534 -0.01142 0.01224 -0.01538 -0.00448 174 2S 0.01187 0.02437 -0.02568 0.03475 0.01599 175 2PX 0.06315 0.11946 0.09591 -0.08538 -0.14545 176 2PY 0.11721 0.23052 0.00459 0.02347 0.18099 177 2PZ 0.02581 0.04964 0.04146 0.07339 -0.07953 178 3S 0.02481 0.04559 -0.05276 0.07149 0.00436 179 3PX 0.03412 0.05473 0.06075 -0.00086 -0.08096 180 3PY 0.02754 0.05936 -0.01999 0.06539 0.05893 181 3PZ 0.00508 0.02491 0.02719 0.00326 -0.06470 182 4XX -0.00330 -0.00954 -0.00704 0.01075 0.00085 183 4YY 0.00438 0.00880 0.00349 -0.01020 0.00548 184 4ZZ -0.00384 -0.00628 0.00549 -0.00160 -0.01067 185 4XY 0.00344 0.00532 -0.00403 -0.00057 0.00014 186 4XZ 0.00491 0.00892 0.00346 -0.00606 0.00358 187 4YZ -0.00192 -0.00362 -0.00541 -0.00106 -0.00792 188 23 H 1S -0.04802 -0.08532 -0.01207 -0.03997 -0.06527 189 2S -0.05591 -0.08500 -0.00478 -0.03841 -0.07198 36 37 38 39 40 O O O O O Eigenvalues -- -0.32848 -0.32252 -0.31725 -0.27465 -0.19649 1 1 C 1S 0.00832 0.00158 -0.00141 0.01294 -0.01335 2 2S -0.02229 0.00060 0.00836 -0.02454 0.02678 3 2PX -0.07238 0.14636 0.06570 0.10773 -0.26158 4 2PY -0.02886 0.02821 0.19003 -0.06198 0.08044 5 2PZ 0.07331 -0.21869 0.01473 0.07733 -0.14974 6 3S -0.00849 -0.04624 -0.01564 -0.06981 0.05645 7 3PX -0.03477 0.05221 0.02138 0.06685 -0.21430 8 3PY -0.00697 -0.02673 0.05531 -0.06266 0.03311 9 3PZ 0.03592 -0.08811 0.01113 0.04911 -0.11544 10 4XX 0.00403 0.00653 0.00653 -0.00236 0.00661 11 4YY 0.00127 -0.00335 -0.02105 0.00185 -0.00182 12 4ZZ -0.00331 -0.00152 0.01063 0.00495 -0.00610 13 4XY -0.00195 0.00372 -0.00367 0.00537 -0.00226 14 4XZ 0.00270 -0.00275 -0.00449 0.01141 -0.00600 15 4YZ 0.00262 -0.00791 -0.00110 0.00085 -0.00136 16 2 H 1S 0.01494 -0.02979 -0.15642 0.02271 -0.02018 17 2S 0.01823 -0.04249 -0.17272 0.02417 -0.04835 18 3 C 1S 0.00562 0.00160 0.00440 -0.00854 0.00570 19 2S -0.01404 -0.01629 -0.01510 0.00723 -0.01367 20 2PX -0.00110 -0.05411 -0.01190 0.26887 -0.18943 21 2PY 0.00330 0.01733 -0.21747 -0.00213 0.02689 22 2PZ -0.05911 0.19794 -0.01170 0.08589 -0.03641 23 3S -0.01906 0.08276 -0.00606 0.06365 0.02570 24 3PX -0.01687 -0.00128 -0.00420 0.17109 -0.12814 25 3PY 0.00363 0.04635 -0.07767 -0.00614 0.05783 26 3PZ -0.01865 0.02448 -0.01530 0.04376 -0.05458 27 4XX 0.00034 0.00214 0.00235 0.00031 -0.00260 28 4YY 0.00066 -0.00100 -0.00965 0.00104 -0.00290 29 4ZZ -0.00205 0.00376 0.00974 -0.00653 0.00803 30 4XY -0.00033 0.00446 0.00060 0.00713 0.01347 31 4XZ 0.00395 -0.00629 -0.00529 -0.00253 0.00677 32 4YZ 0.00524 -0.01617 -0.00469 0.00518 0.00061 33 4 C 1S -0.00562 -0.00160 0.00440 -0.00855 -0.00570 34 2S 0.01405 0.01628 -0.01510 0.00723 0.01367 35 2PX 0.00122 0.05411 -0.01189 0.26886 0.18926 36 2PY 0.00345 0.01739 0.21746 0.00210 0.02684 37 2PZ 0.05913 -0.19795 -0.01167 0.08586 0.03630 38 3S 0.01907 -0.08276 -0.00604 0.06365 -0.02567 39 3PX 0.01694 0.00130 -0.00420 0.17108 0.12799 40 3PY 0.00368 0.04639 0.07764 0.00611 0.05780 41 3PZ 0.01866 -0.02450 -0.01530 0.04374 0.05446 42 4XX -0.00034 -0.00213 0.00235 0.00031 0.00260 43 4YY -0.00066 0.00099 -0.00965 0.00104 0.00290 44 4ZZ 0.00205 -0.00375 0.00974 -0.00653 -0.00803 45 4XY -0.00033 0.00446 -0.00060 -0.00713 0.01348 46 4XZ -0.00395 0.00628 -0.00529 -0.00253 -0.00678 47 4YZ 0.00524 -0.01617 0.00471 -0.00518 0.00061 48 5 C 1S -0.00832 -0.00158 -0.00140 0.01294 0.01335 49 2S 0.02229 -0.00060 0.00835 -0.02454 -0.02677 50 2PX 0.07246 -0.14628 0.06573 0.10773 0.26167 51 2PY -0.02897 0.02818 -0.19004 0.06198 0.08044 52 2PZ -0.07324 0.21871 0.01468 0.07730 0.14971 53 3S 0.00847 0.04622 -0.01565 -0.06978 -0.05653 54 3PX 0.03481 -0.05219 0.02140 0.06686 0.21434 55 3PY -0.00699 -0.02672 -0.05530 0.06265 0.03315 56 3PZ -0.03587 0.08813 0.01112 0.04908 0.11546 57 4XX -0.00403 -0.00652 0.00654 -0.00235 -0.00661 58 4YY -0.00128 0.00333 -0.02105 0.00185 0.00182 59 4ZZ 0.00331 0.00153 0.01063 0.00494 0.00610 60 4XY -0.00195 0.00372 0.00366 -0.00536 -0.00225 61 4XZ -0.00270 0.00274 -0.00449 0.01141 0.00599 62 4YZ 0.00262 -0.00791 0.00111 -0.00085 -0.00136 63 6 H 1S -0.01501 0.02971 -0.15643 0.02271 0.02020 64 2S -0.01831 0.04240 -0.17274 0.02417 0.04836 65 7 C 1S 0.00465 -0.00714 0.00600 0.00321 -0.00760 66 2S -0.00902 0.01881 -0.01693 -0.00825 0.01061 67 2PX 0.15287 -0.11097 -0.03087 -0.01512 0.06439 68 2PY 0.00844 -0.01629 -0.26997 0.06314 0.01227 69 2PZ 0.00324 0.21044 0.02776 -0.04126 0.04988 70 3S -0.02722 0.04953 -0.00458 -0.01192 0.08245 71 3PX 0.08216 -0.06684 -0.02647 -0.01012 0.03323 72 3PY -0.00290 -0.00702 -0.13436 0.04400 0.02242 73 3PZ 0.00687 0.11143 0.02322 0.00287 0.01926 74 4XX 0.00658 0.00252 0.00612 -0.00782 0.01451 75 4YY -0.00018 0.00073 -0.01200 0.00201 -0.00377 76 4ZZ -0.00368 -0.00669 0.00848 0.00561 -0.01196 77 4XY -0.00938 0.00666 -0.00336 0.00079 -0.00420 78 4XZ 0.00404 -0.00619 -0.00162 0.00110 -0.00055 79 4YZ -0.00063 -0.01336 0.00241 -0.00168 -0.00092 80 8 H 1S -0.02870 -0.11874 0.05361 0.01890 -0.06556 81 2S -0.02086 -0.12422 0.05992 0.04917 -0.10786 82 9 H 1S 0.09798 -0.02575 0.04325 -0.04241 0.08356 83 2S 0.09489 -0.02497 0.04672 -0.04275 0.10276 84 10 C 1S -0.00465 0.00715 0.00600 0.00321 0.00759 85 2S 0.00900 -0.01882 -0.01692 -0.00825 -0.01059 86 2PX -0.15292 0.11093 -0.03081 -0.01510 -0.06445 87 2PY 0.00861 -0.01620 0.26998 -0.06317 0.01229 88 2PZ -0.00326 -0.21043 0.02783 -0.04122 -0.04985 89 3S 0.02722 -0.04953 -0.00457 -0.01194 -0.08236 90 3PX -0.08219 0.06682 -0.02645 -0.01009 -0.03326 91 3PY -0.00281 -0.00698 0.13437 -0.04400 0.02245 92 3PZ -0.00687 -0.11142 0.02326 0.00288 -0.01923 93 4XX -0.00659 -0.00251 0.00613 -0.00782 -0.01452 94 4YY 0.00017 -0.00074 -0.01200 0.00201 0.00377 95 4ZZ 0.00370 0.00670 0.00847 0.00560 0.01197 96 4XY -0.00938 0.00666 0.00336 -0.00079 -0.00419 97 4XZ -0.00403 0.00619 -0.00162 0.00110 0.00056 98 4YZ -0.00063 -0.01335 -0.00239 0.00168 -0.00092 99 11 H 1S 0.02879 0.11876 0.05347 0.01889 0.06560 100 2S 0.02096 0.12425 0.05978 0.04916 0.10792 101 12 H 1S -0.09799 0.02580 0.04334 -0.04239 -0.08358 102 2S -0.09489 0.02502 0.04681 -0.04275 -0.10282 103 13 H 1S -0.04523 0.12964 0.07675 -0.02526 0.02833 104 2S -0.04307 0.16004 0.08729 -0.02212 0.04489 105 14 H 1S 0.04526 -0.12959 0.07680 -0.02527 -0.02834 106 2S 0.04311 -0.15999 0.08735 -0.02213 -0.04489 107 15 C 1S 0.00001 0.00000 -0.00621 -0.00534 0.00001 108 2S -0.00001 0.00000 0.01557 0.01467 -0.00003 109 2PX -0.00005 -0.00002 -0.00819 -0.05047 -0.00005 110 2PY -0.10184 -0.01927 0.00004 0.00001 -0.03318 111 2PZ 0.00001 -0.00003 -0.06962 -0.11485 -0.00003 112 3S -0.00002 0.00000 0.01866 0.01754 -0.00004 113 3PX -0.00004 -0.00001 0.00535 -0.01869 0.00003 114 3PY -0.00613 0.00208 0.00001 0.00000 -0.04270 115 3PZ 0.00000 -0.00001 -0.01476 -0.00289 0.00002 116 4XX 0.00000 0.00000 0.00654 0.01594 0.00001 117 4YY 0.00000 0.00000 -0.00247 -0.00583 0.00000 118 4ZZ 0.00000 0.00000 -0.00532 -0.01157 0.00000 119 4XY -0.01949 -0.00621 0.00000 0.00000 0.00523 120 4XZ 0.00000 0.00000 0.00636 0.01629 0.00001 121 4YZ -0.01354 -0.00625 0.00000 0.00000 0.00904 122 16 H 1S 0.00002 0.00003 0.04781 0.11331 0.00006 123 2S 0.00002 0.00003 0.05323 0.13728 0.00013 124 17 H 1S 0.00000 -0.00002 -0.04452 -0.09020 -0.00004 125 2S 0.00000 -0.00002 -0.05239 -0.13786 -0.00004 126 18 O 1S 0.01643 0.00228 0.00291 -0.00340 0.00913 127 2S -0.03496 -0.00677 -0.00600 0.00398 -0.02173 128 2PX 0.15347 0.06823 0.05094 0.14020 -0.09548 129 2PY 0.22691 0.06436 0.03329 0.02712 -0.02454 130 2PZ 0.26593 0.10516 0.05276 0.18923 -0.11207 131 3S -0.05336 0.00874 -0.01070 0.03364 -0.05329 132 3PX 0.11537 0.05288 0.03702 0.10661 -0.06916 133 3PY 0.15543 0.04758 0.02440 0.03023 -0.02291 134 3PZ 0.18560 0.07182 0.03386 0.12846 -0.09010 135 4XX 0.00406 0.00094 0.00257 0.00356 0.00381 136 4YY 0.01147 0.00269 0.00178 0.00221 -0.00203 137 4ZZ -0.00766 -0.00329 -0.00290 -0.00935 -0.00003 138 4XY 0.00718 0.00338 0.00106 0.00469 -0.00350 139 4XZ -0.00203 -0.00108 0.00090 -0.00013 0.00308 140 4YZ 0.00737 0.00313 0.00243 0.00626 -0.00413 141 19 O 1S -0.01645 -0.00228 0.00292 -0.00340 -0.00914 142 2S 0.03498 0.00677 -0.00602 0.00398 0.02174 143 2PX -0.15347 -0.06821 0.05101 0.14024 0.09568 144 2PY 0.22706 0.06439 -0.03342 -0.02718 -0.02454 145 2PZ -0.26592 -0.10511 0.05290 0.18929 0.11235 146 3S 0.05344 -0.00872 -0.01073 0.03367 0.05332 147 3PX -0.11537 -0.05286 0.03708 0.10664 0.06933 148 3PY 0.15553 0.04760 -0.02449 -0.03028 -0.02290 149 3PZ -0.18559 -0.07178 0.03396 0.12850 0.09033 150 4XX -0.00406 -0.00094 0.00257 0.00356 -0.00381 151 4YY -0.01148 -0.00269 0.00179 0.00221 0.00203 152 4ZZ 0.00767 0.00328 -0.00291 -0.00935 0.00003 153 4XY 0.00717 0.00338 -0.00107 -0.00469 -0.00351 154 4XZ 0.00203 0.00108 0.00090 -0.00013 -0.00308 155 4YZ 0.00737 0.00313 -0.00243 -0.00626 -0.00414 156 20 C 1S 0.02809 0.00913 -0.00006 -0.00738 0.00322 157 2S -0.06336 -0.02186 -0.00182 0.02131 -0.00202 158 2PX -0.06178 -0.02467 0.05209 0.06483 -0.06608 159 2PY -0.01676 -0.00570 0.06288 0.02474 0.00226 160 2PZ -0.04905 -0.01982 0.03168 0.02875 -0.08605 161 3S -0.09262 -0.02134 -0.00413 -0.00227 -0.02128 162 3PX -0.07201 -0.04395 0.03757 0.05216 -0.05125 163 3PY 0.01201 -0.00499 0.01515 0.00543 -0.04378 164 3PZ -0.01568 0.01211 0.02390 0.01896 -0.05139 165 4XX 0.00885 0.00255 -0.00148 -0.01078 -0.00788 166 4YY 0.00600 0.00211 -0.00266 0.00081 0.00127 167 4ZZ -0.01154 -0.00355 0.00436 0.00765 0.00487 168 4XY -0.01009 -0.00337 -0.00113 0.00056 -0.00409 169 4XZ 0.00530 0.00189 -0.00245 -0.00767 -0.00825 170 4YZ 0.00131 0.00022 -0.00304 -0.00174 -0.00642 171 21 H 1S -0.03696 -0.00895 0.02569 0.03209 0.05698 172 2S -0.01612 0.01065 0.03067 0.04246 0.09870 173 22 C 1S -0.02810 -0.00914 -0.00004 -0.00737 -0.00320 174 2S 0.06339 0.02187 -0.00187 0.02129 0.00197 175 2PX 0.06174 0.02471 0.05204 0.06481 0.06580 176 2PY -0.01664 -0.00570 -0.06286 -0.02474 0.00233 177 2PZ 0.04908 0.01985 0.03169 0.02876 0.08582 178 3S 0.09264 0.02135 -0.00421 -0.00228 0.02114 179 3PX 0.07200 0.04398 0.03751 0.05212 0.05104 180 3PY 0.01205 -0.00499 -0.01516 -0.00543 -0.04370 181 3PZ 0.01568 -0.01209 0.02392 0.01899 0.05125 182 4XX -0.00885 -0.00256 -0.00147 -0.01078 0.00786 183 4YY -0.00599 -0.00211 -0.00265 0.00081 -0.00127 184 4ZZ 0.01153 0.00355 0.00436 0.00764 -0.00484 185 4XY -0.01009 -0.00337 0.00113 -0.00056 -0.00411 186 4XZ -0.00530 -0.00189 -0.00245 -0.00767 0.00825 187 4YZ 0.00130 0.00022 0.00304 0.00174 -0.00643 188 23 H 1S 0.03690 0.00894 0.02566 0.03207 -0.05694 189 2S 0.01606 -0.01065 0.03066 0.04245 -0.09859 41 42 43 44 45 O V V V V Eigenvalues -- -0.19053 -0.00462 0.01543 0.08100 0.10931 1 1 C 1S -0.00526 0.02783 -0.01040 -0.02659 -0.00915 2 2S 0.01904 -0.04872 0.04251 0.04839 0.02014 3 2PX 0.04897 0.29131 -0.02490 0.03292 -0.17707 4 2PY -0.00444 -0.09085 0.01666 -0.08390 0.07804 5 2PZ 0.01308 0.17755 0.00086 0.01122 -0.12582 6 3S -0.02438 -0.21195 -0.03635 0.33492 0.05986 7 3PX 0.02184 0.37342 -0.04541 0.01896 -0.16823 8 3PY -0.02783 -0.10330 0.00023 -0.14692 0.16168 9 3PZ 0.03420 0.21159 0.02562 0.06735 -0.27860 10 4XX -0.00180 0.00834 -0.00239 -0.00052 -0.01078 11 4YY 0.00211 0.00243 0.00417 -0.00944 0.00295 12 4ZZ -0.00324 -0.00201 -0.00512 0.00484 0.00555 13 4XY 0.00074 -0.00666 -0.00009 -0.00460 0.00761 14 4XZ -0.01064 -0.00181 -0.02051 -0.00521 0.01015 15 4YZ 0.00187 -0.00214 0.00100 -0.00181 0.00535 16 2 H 1S 0.01006 0.01404 0.01526 -0.03106 0.01495 17 2S 0.00754 0.06144 0.01900 -0.43946 0.14671 18 3 C 1S -0.00219 -0.00428 0.00497 -0.02226 -0.02046 19 2S 0.00139 0.01119 -0.00501 0.05013 0.04531 20 2PX -0.15079 -0.16801 -0.23526 -0.01650 0.20721 21 2PY 0.02630 0.03586 0.00130 -0.02029 0.01416 22 2PZ -0.07712 -0.06512 -0.11314 0.04495 0.08052 23 3S -0.00290 0.03433 -0.02700 0.19013 0.19061 24 3PX -0.13428 -0.22125 -0.30289 -0.07395 0.33354 25 3PY 0.02417 0.01853 0.05341 -0.04057 -0.07077 26 3PZ -0.07253 -0.08799 -0.15223 0.11421 0.19141 27 4XX 0.00036 0.00747 -0.00040 -0.00270 -0.00384 28 4YY 0.00006 0.00489 0.00188 0.00452 -0.00761 29 4ZZ -0.00357 -0.01288 0.00098 -0.00464 0.00878 30 4XY -0.00617 -0.01706 0.01283 -0.00414 -0.00699 31 4XZ -0.00250 -0.01012 -0.00094 0.00252 0.00479 32 4YZ -0.00166 -0.00152 0.00534 0.00837 -0.00500 33 4 C 1S -0.00218 -0.00427 -0.00497 -0.02227 0.02040 34 2S 0.00137 0.01118 0.00502 0.05014 -0.04521 35 2PX -0.15105 -0.16808 0.23522 -0.01643 -0.20743 36 2PY -0.02632 -0.03585 0.00128 0.02030 0.01420 37 2PZ -0.07715 -0.06513 0.11312 0.04496 -0.08039 38 3S -0.00286 0.03431 0.02702 0.19013 -0.18995 39 3PX -0.13445 -0.22131 0.30284 -0.07385 -0.33389 40 3PY -0.02425 -0.01850 0.05339 0.04066 -0.07062 41 3PZ -0.07261 -0.08803 0.15218 0.11424 -0.19114 42 4XX 0.00036 0.00748 0.00040 -0.00270 0.00382 43 4YY 0.00005 0.00489 -0.00188 0.00451 0.00762 44 4ZZ -0.00356 -0.01288 -0.00099 -0.00463 -0.00879 45 4XY 0.00615 0.01705 0.01283 0.00414 -0.00697 46 4XZ -0.00249 -0.01013 0.00094 0.00252 -0.00479 47 4YZ 0.00166 0.00152 0.00534 -0.00837 -0.00502 48 5 C 1S -0.00528 0.02783 0.01041 -0.02659 0.00914 49 2S 0.01907 -0.04871 -0.04254 0.04839 -0.02014 50 2PX 0.04865 0.29132 0.02499 0.03291 0.17708 51 2PY 0.00434 0.09084 0.01669 0.08388 0.07820 52 2PZ 0.01289 0.17749 -0.00082 0.01119 0.12591 53 3S -0.02430 -0.21200 0.03625 0.33487 -0.05959 54 3PX 0.02158 0.37344 0.04552 0.01898 0.16858 55 3PY 0.02780 0.10330 0.00026 0.14691 0.16230 56 3PZ 0.03404 0.21148 -0.02554 0.06727 0.27893 57 4XX -0.00180 0.00834 0.00240 -0.00052 0.01076 58 4YY 0.00211 0.00244 -0.00417 -0.00943 -0.00295 59 4ZZ -0.00325 -0.00201 0.00511 0.00484 -0.00554 60 4XY -0.00074 0.00666 -0.00008 0.00460 0.00763 61 4XZ -0.01064 -0.00182 0.02051 -0.00521 -0.01015 62 4YZ -0.00187 0.00214 0.00101 0.00182 0.00538 63 6 H 1S 0.01004 0.01405 -0.01525 -0.03105 -0.01495 64 2S 0.00747 0.06147 -0.01897 -0.43939 -0.14736 65 7 C 1S -0.01252 -0.00843 -0.01423 -0.05480 0.02474 66 2S 0.02809 0.02007 0.02700 0.07344 -0.02687 67 2PX -0.04464 -0.00879 -0.03098 0.02567 0.01170 68 2PY -0.00138 0.02692 -0.02454 -0.06475 0.06941 69 2PZ 0.02158 0.03614 0.04196 -0.12765 0.00584 70 3S 0.08927 0.04306 0.14078 0.81090 -0.42764 71 3PX -0.00912 -0.01207 -0.00958 0.07745 -0.03947 72 3PY -0.02201 0.01263 -0.05868 -0.21449 0.15377 73 3PZ 0.02239 0.05435 0.04671 -0.32513 0.01100 74 4XX -0.00537 -0.01872 -0.00159 -0.00644 0.01588 75 4YY 0.00279 0.00610 0.00038 0.00135 -0.00292 76 4ZZ 0.00249 0.01172 -0.00114 -0.00734 -0.00782 77 4XY 0.00045 -0.00090 0.00141 0.00219 0.00002 78 4XZ -0.00228 0.00405 -0.00232 -0.00375 -0.00001 79 4YZ -0.00074 -0.00588 -0.00174 -0.00940 0.00332 80 8 H 1S 0.00772 0.02715 -0.00748 -0.03821 -0.02891 81 2S -0.00159 0.12740 -0.03823 -0.80728 0.15960 82 9 H 1S -0.02473 -0.05664 -0.00838 -0.01521 0.06059 83 2S -0.07231 -0.17611 -0.08803 -0.38038 0.35470 84 10 C 1S -0.01253 -0.00844 0.01423 -0.05479 -0.02462 85 2S 0.02811 0.02008 -0.02700 0.07344 0.02671 86 2PX -0.04458 -0.00879 0.03097 0.02565 -0.01229 87 2PY 0.00138 -0.02694 -0.02456 0.06467 0.06932 88 2PZ 0.02164 0.03617 -0.04194 -0.12767 -0.00601 89 3S 0.08936 0.04315 -0.14077 0.81087 0.42568 90 3PX -0.00907 -0.01203 0.00957 0.07735 0.03776 91 3PY 0.02199 -0.01269 -0.05871 0.21428 0.15311 92 3PZ 0.02239 0.05438 -0.04664 -0.32521 -0.01150 93 4XX -0.00535 -0.01872 0.00159 -0.00644 -0.01583 94 4YY 0.00279 0.00610 -0.00038 0.00135 0.00291 95 4ZZ 0.00248 0.01172 0.00115 -0.00734 0.00782 96 4XY -0.00045 0.00090 0.00141 -0.00219 0.00005 97 4XZ -0.00228 0.00406 0.00232 -0.00375 0.00004 98 4YZ 0.00074 0.00588 -0.00174 0.00940 0.00335 99 11 H 1S 0.00764 0.02715 0.00749 -0.03821 0.02880 100 2S -0.00171 0.12745 0.03829 -0.80721 -0.15978 101 12 H 1S -0.02464 -0.05664 0.00837 -0.01520 -0.06035 102 2S -0.07219 -0.17613 0.08798 -0.38037 -0.35136 103 13 H 1S -0.00755 -0.01416 0.01209 -0.03186 -0.00852 104 2S 0.00218 -0.06327 0.04536 -0.35473 -0.11160 105 14 H 1S -0.00751 -0.01415 -0.01209 -0.03186 0.00845 106 2S 0.00226 -0.06322 -0.04537 -0.35473 0.11053 107 15 C 1S 0.01259 -0.00371 -0.00001 -0.02419 -0.00004 108 2S -0.03917 0.00992 0.00002 0.04994 0.00009 109 2PX -0.06702 -0.00603 0.00003 0.00157 -0.00001 110 2PY 0.00000 0.00000 0.11148 -0.00002 0.23884 111 2PZ -0.05252 -0.01232 -0.00001 0.01880 -0.00001 112 3S -0.04481 0.01630 0.00005 0.26729 0.00048 113 3PX 0.03408 -0.01244 0.00004 -0.04382 -0.00012 114 3PY 0.00001 0.00000 0.17676 -0.00005 0.61355 115 3PZ 0.02467 0.02004 0.00001 0.07381 -0.00003 116 4XX 0.01671 -0.00258 0.00000 -0.00503 0.00001 117 4YY -0.00646 0.00086 0.00000 -0.00201 -0.00002 118 4ZZ -0.00607 -0.00136 0.00000 -0.00245 0.00001 119 4XY -0.00001 0.00000 -0.01133 0.00000 -0.01855 120 4XZ 0.01482 -0.00080 0.00000 0.00336 0.00000 121 4YZ -0.00001 0.00000 -0.00442 0.00000 0.00613 122 16 H 1S 0.10157 -0.00931 0.00001 -0.00452 0.00002 123 2S 0.20300 -0.04213 0.00002 -0.11432 -0.00036 124 17 H 1S -0.06855 0.00369 -0.00001 -0.01650 0.00005 125 2S -0.08045 0.00129 -0.00002 -0.25689 -0.00017 126 18 O 1S -0.00443 -0.00331 -0.01725 0.00687 -0.04753 127 2S 0.00537 0.00138 0.03497 -0.00027 0.08548 128 2PX 0.15723 -0.03347 0.06697 -0.00119 -0.01733 129 2PY -0.01651 0.00731 0.04078 -0.00029 0.07657 130 2PZ 0.22774 -0.08492 0.07223 0.02208 0.01628 131 3S 0.01800 0.05581 0.11893 -0.09215 0.47803 132 3PX 0.13753 -0.02800 0.04513 -0.01876 -0.09561 133 3PY -0.02174 0.02281 0.03197 0.02890 0.13536 134 3PZ 0.18738 -0.09191 0.10359 0.03331 0.01779 135 4XX -0.00402 0.00161 -0.01857 0.00836 -0.02609 136 4YY -0.00253 -0.00199 -0.00010 0.00586 -0.00080 137 4ZZ -0.00012 -0.00502 0.00518 0.00616 -0.01172 138 4XY 0.00711 0.00057 0.00178 -0.00426 -0.00241 139 4XZ 0.00123 0.00053 0.00292 -0.00252 0.00576 140 4YZ 0.00380 0.00122 0.00134 0.00270 -0.00050 141 19 O 1S -0.00442 -0.00330 0.01725 0.00685 0.04743 142 2S 0.00536 0.00137 -0.03497 -0.00025 -0.08530 143 2PX 0.15713 -0.03346 -0.06692 -0.00118 0.01786 144 2PY 0.01651 -0.00730 0.04079 0.00027 0.07648 145 2PZ 0.22756 -0.08489 -0.07226 0.02209 -0.01651 146 3S 0.01800 0.05577 -0.11886 -0.09206 -0.47675 147 3PX 0.13746 -0.02800 -0.04506 -0.01875 0.09643 148 3PY 0.02174 -0.02280 0.03198 -0.02891 0.13508 149 3PZ 0.18723 -0.09187 -0.10364 0.03331 -0.01821 150 4XX -0.00402 0.00160 0.01856 0.00835 0.02606 151 4YY -0.00254 -0.00199 0.00010 0.00586 0.00079 152 4ZZ -0.00013 -0.00502 -0.00519 0.00616 0.01170 153 4XY -0.00710 -0.00057 0.00178 0.00427 -0.00240 154 4XZ 0.00123 0.00053 -0.00292 -0.00251 -0.00578 155 4YZ -0.00379 -0.00122 0.00133 -0.00270 -0.00049 156 20 C 1S 0.01540 -0.01252 -0.04275 -0.03550 -0.05558 157 2S -0.03327 0.03731 0.09867 0.06349 0.11700 158 2PX -0.21254 0.14632 0.24264 0.04329 0.03592 159 2PY -0.06649 0.02702 0.07027 0.09701 0.10482 160 2PZ -0.19727 0.09814 0.23158 -0.07923 0.06512 161 3S -0.09782 0.00903 0.17563 0.51311 0.46444 162 3PX -0.16602 0.16562 0.37692 0.06506 0.12730 163 3PY -0.06746 0.00709 0.21105 0.23029 0.23571 164 3PZ -0.13170 0.10717 0.15608 -0.15863 -0.12349 165 4XX -0.01088 -0.00742 -0.00214 -0.00634 -0.01312 166 4YY -0.00048 0.00140 -0.00199 0.00073 0.00056 167 4ZZ 0.01340 -0.00071 -0.00930 -0.00030 -0.00214 168 4XY 0.01253 -0.01300 0.01123 -0.00282 -0.00087 169 4XZ 0.00001 -0.01007 0.00279 0.00198 0.00466 170 4YZ 0.01078 -0.01229 0.01049 0.00173 -0.00004 171 21 H 1S 0.02327 0.03620 -0.06706 -0.00913 -0.03298 172 2S 0.06025 0.08359 -0.30331 -0.61181 -0.55448 173 22 C 1S 0.01540 -0.01253 0.04275 -0.03553 0.05563 174 2S -0.03326 0.03733 -0.09867 0.06355 -0.11716 175 2PX -0.21260 0.14640 -0.24254 0.04332 -0.03562 176 2PY 0.06647 -0.02703 0.07025 -0.09704 0.10478 177 2PZ -0.19741 0.09824 -0.23164 -0.07922 -0.06566 178 3S -0.09782 0.00908 -0.17564 0.51322 -0.46456 179 3PX -0.16608 0.16574 -0.37679 0.06516 -0.12624 180 3PY 0.06748 -0.00710 0.21106 -0.23049 0.23586 181 3PZ -0.13179 0.10724 -0.15618 -0.15869 0.12234 182 4XX -0.01090 -0.00742 0.00214 -0.00634 0.01315 183 4YY -0.00048 0.00140 0.00199 0.00073 -0.00060 184 4ZZ 0.01341 -0.00072 0.00930 -0.00030 0.00214 185 4XY -0.01253 0.01300 0.01124 0.00282 -0.00082 186 4XZ 0.00000 -0.01008 -0.00280 0.00198 -0.00470 187 4YZ -0.01077 0.01228 0.01049 -0.00173 -0.00011 188 23 H 1S 0.02335 0.03618 0.06703 -0.00914 0.03282 189 2S 0.06038 0.08350 0.30324 -0.61213 0.55302 46 47 48 49 50 V V V V V Eigenvalues -- 0.11268 0.11966 0.13057 0.13383 0.14568 1 1 C 1S 0.00074 0.01272 0.02932 -0.03313 -0.00924 2 2S -0.00708 -0.02572 -0.04273 0.04904 0.01059 3 2PX -0.00250 0.05742 0.02768 -0.10622 0.09213 4 2PY -0.03253 0.05328 0.09078 -0.11859 -0.12974 5 2PZ 0.02959 0.00673 0.00136 -0.06316 0.06819 6 3S 0.03747 -0.13525 -0.42066 0.61006 0.21375 7 3PX 0.10438 0.09756 0.04122 -0.20856 0.16330 8 3PY -0.12235 0.17212 0.28510 -0.36179 -0.41637 9 3PZ 0.09028 0.14255 0.09918 0.05635 0.06578 10 4XX -0.00614 -0.00253 -0.00029 -0.01177 0.00480 11 4YY 0.00151 0.00837 0.01058 0.00097 -0.00370 12 4ZZ 0.00385 -0.00194 -0.00336 0.00411 -0.00137 13 4XY -0.00612 -0.00278 -0.00005 0.00301 -0.01106 14 4XZ 0.00071 0.00458 0.00074 -0.00075 -0.00220 15 4YZ -0.00886 0.00204 0.00200 -0.00260 -0.00308 16 2 H 1S 0.00513 0.02758 0.03574 0.00925 -0.03403 17 2S -0.10636 0.34576 0.59628 -0.69764 -0.59343 18 3 C 1S -0.01379 0.03207 0.02475 -0.00695 -0.00057 19 2S 0.02295 -0.05366 -0.02324 0.00430 -0.01579 20 2PX -0.05375 0.07395 0.01669 0.10046 -0.15145 21 2PY -0.00401 0.07117 0.06037 -0.03910 -0.03837 22 2PZ 0.02431 -0.10535 -0.09642 0.08510 -0.01516 23 3S 0.16783 -0.61264 -0.45476 0.15559 0.26870 24 3PX -0.08571 0.08290 0.08807 0.10816 -0.25753 25 3PY -0.04166 0.22513 0.11318 0.09499 0.04993 26 3PZ 0.04878 -0.22040 -0.18084 0.22147 -0.04466 27 4XX -0.00471 0.00251 0.00057 -0.00572 -0.00037 28 4YY 0.00300 -0.00255 0.00086 0.00496 0.00778 29 4ZZ -0.00341 0.00062 0.00590 -0.00181 -0.00591 30 4XY -0.00454 0.00162 0.00314 -0.00427 0.00404 31 4XZ -0.00051 -0.00226 -0.00385 0.00438 -0.00349 32 4YZ 0.00343 -0.00884 -0.01198 -0.00337 0.00295 33 4 C 1S -0.01386 0.03206 0.02476 0.00695 0.00054 34 2S 0.02310 -0.05364 -0.02326 -0.00430 0.01581 35 2PX -0.05308 0.07394 0.01659 -0.10042 0.15143 36 2PY 0.00394 -0.07120 -0.06044 -0.03909 -0.03833 37 2PZ 0.02455 -0.10532 -0.09649 -0.08505 0.01522 38 3S 0.16843 -0.61265 -0.45490 -0.15569 -0.26813 39 3PX -0.08460 0.08285 0.08797 -0.10809 0.25751 40 3PY 0.04196 -0.22515 -0.11320 0.09487 0.05016 41 3PZ 0.04931 -0.22021 -0.18110 -0.22141 0.04476 42 4XX -0.00472 0.00251 0.00057 0.00572 0.00037 43 4YY 0.00297 -0.00254 0.00086 -0.00496 -0.00778 44 4ZZ -0.00337 0.00061 0.00589 0.00181 0.00590 45 4XY 0.00456 -0.00162 -0.00314 -0.00428 0.00404 46 4XZ -0.00050 -0.00226 -0.00385 -0.00437 0.00349 47 4YZ -0.00341 0.00884 0.01198 -0.00337 0.00295 48 5 C 1S 0.00072 0.01272 0.02934 0.03310 0.00928 49 2S -0.00702 -0.02571 -0.04277 -0.04898 -0.01065 50 2PX -0.00307 0.05740 0.02777 0.10617 -0.09216 51 2PY 0.03218 -0.05328 -0.09088 -0.11854 -0.12975 52 2PZ 0.02916 0.00672 0.00144 0.06315 -0.06814 53 3S 0.03728 -0.13518 -0.42124 -0.60959 -0.21430 54 3PX 0.10390 0.09751 0.04139 0.20826 -0.16339 55 3PY 0.12162 -0.17213 -0.28533 -0.36167 -0.41649 56 3PZ 0.08923 0.14261 0.09923 -0.05635 -0.06568 57 4XX -0.00617 -0.00254 -0.00028 0.01177 -0.00480 58 4YY 0.00153 0.00837 0.01058 -0.00098 0.00369 59 4ZZ 0.00386 -0.00194 -0.00336 -0.00411 0.00137 60 4XY 0.00610 0.00278 0.00005 0.00300 -0.01106 61 4XZ 0.00075 0.00457 0.00074 0.00075 0.00220 62 4YZ 0.00884 -0.00204 -0.00200 -0.00261 -0.00307 63 6 H 1S 0.00520 0.02759 0.03573 -0.00927 0.03400 64 2S -0.10543 0.34575 0.59684 0.69716 0.59377 65 7 C 1S 0.03713 -0.00443 -0.00015 -0.05305 0.02590 66 2S -0.04916 -0.01091 -0.00890 0.03704 -0.04200 67 2PX -0.17728 -0.00089 -0.01682 0.01355 0.01030 68 2PY 0.03648 -0.02102 -0.01266 -0.02206 -0.05922 69 2PZ -0.04597 -0.09439 -0.03334 -0.12569 0.01921 70 3S -0.60762 0.20185 0.10654 1.06646 -0.28445 71 3PX -0.50166 -0.04395 -0.02164 0.03321 -0.03879 72 3PY 0.19670 -0.09731 -0.09889 0.15676 -0.09426 73 3PZ -0.14751 -0.25346 -0.09441 -0.36929 0.11259 74 4XX 0.01382 -0.00187 -0.00191 0.00087 -0.00496 75 4YY -0.00151 -0.00271 -0.00097 -0.00549 0.01003 76 4ZZ -0.00320 0.00172 0.00366 -0.00710 0.00089 77 4XY -0.01042 -0.00390 -0.00526 0.00118 -0.00028 78 4XZ 0.00729 -0.00488 -0.00346 -0.00107 0.00277 79 4YZ -0.00676 -0.00113 0.00426 0.00406 -0.00402 80 8 H 1S -0.03522 -0.01133 0.00884 -0.01974 0.00598 81 2S -0.07501 -0.38611 -0.13322 -0.74415 0.17944 82 9 H 1S 0.07111 0.00058 -0.00345 0.00927 -0.01434 83 2S 1.01610 0.05270 0.03046 -0.22220 0.01488 84 10 C 1S 0.03724 -0.00445 -0.00010 0.05302 -0.02592 85 2S -0.04927 -0.01088 -0.00893 -0.03703 0.04203 86 2PX -0.17726 -0.00093 -0.01686 -0.01332 -0.01046 87 2PY -0.03680 0.02098 0.01262 -0.02197 -0.05924 88 2PZ -0.04582 -0.09444 -0.03326 0.12577 -0.01923 89 3S -0.60955 0.20225 0.10569 -1.06599 0.28457 90 3PX -0.50190 -0.04406 -0.02178 -0.03268 0.03843 91 3PY -0.19742 0.09716 0.09896 0.15703 -0.09422 92 3PZ -0.14696 -0.25362 -0.09416 0.36948 -0.11266 93 4XX 0.01388 -0.00187 -0.00191 -0.00087 0.00496 94 4YY -0.00151 -0.00272 -0.00097 0.00549 -0.01002 95 4ZZ -0.00323 0.00172 0.00367 0.00709 -0.00089 96 4XY 0.01043 0.00389 0.00526 0.00116 -0.00027 97 4XZ 0.00728 -0.00488 -0.00346 0.00107 -0.00276 98 4YZ 0.00675 0.00113 -0.00426 0.00405 -0.00401 99 11 H 1S -0.03532 -0.01133 0.00885 0.01977 -0.00601 100 2S -0.07401 -0.38641 -0.13268 0.74439 -0.17984 101 12 H 1S 0.07132 0.00058 -0.00345 -0.00932 0.01437 102 2S 1.01751 0.05264 0.03076 0.22127 -0.01438 103 13 H 1S -0.01647 0.02480 0.05258 -0.01456 0.00737 104 2S -0.24856 0.75358 0.57801 -0.20837 -0.19691 105 14 H 1S -0.01649 0.02480 0.05259 0.01455 -0.00741 106 2S -0.24881 0.75344 0.57830 0.20835 0.19636 107 15 C 1S -0.00316 0.05425 -0.10125 0.00005 -0.00005 108 2S 0.00894 -0.08095 0.16328 -0.00007 0.00008 109 2PX -0.02712 0.21290 -0.19174 0.00012 0.00002 110 2PY -0.00040 0.00010 0.00000 0.06791 0.30588 111 2PZ 0.00862 -0.11607 0.03261 -0.00003 -0.00004 112 3S 0.06192 -0.97805 1.52649 -0.00077 0.00067 113 3PX -0.06520 0.63875 -0.48920 0.00029 0.00005 114 3PY -0.00107 0.00020 -0.00003 0.13638 0.81911 115 3PZ 0.00298 -0.33913 0.10245 -0.00009 -0.00008 116 4XX 0.00534 0.00213 -0.00664 0.00000 -0.00001 117 4YY -0.00963 -0.00042 -0.00382 0.00000 -0.00001 118 4ZZ 0.00111 0.01277 -0.01111 0.00001 0.00001 119 4XY 0.00003 -0.00001 0.00000 -0.00363 -0.01787 120 4XZ -0.00215 0.00488 -0.00182 0.00000 0.00000 121 4YZ -0.00001 0.00000 0.00000 -0.00546 0.01539 122 16 H 1S 0.01688 0.04023 -0.03994 0.00002 -0.00003 123 2S -0.05534 0.79011 -1.13747 0.00059 -0.00043 124 17 H 1S 0.02153 0.03788 -0.05358 0.00004 0.00000 125 2S -0.02135 1.01216 -0.97518 0.00055 -0.00021 126 18 O 1S -0.03285 0.00748 0.00927 -0.00801 -0.05791 127 2S 0.05643 -0.01014 0.00260 0.00242 0.07426 128 2PX 0.12580 0.01534 0.02870 -0.00993 -0.13116 129 2PY 0.04947 -0.00426 -0.01264 -0.00668 0.06179 130 2PZ -0.06872 -0.01381 0.01914 0.07473 -0.03527 131 3S 0.38742 -0.12530 -0.13515 0.15765 0.76392 132 3PX 0.19680 -0.02374 0.07929 0.00781 -0.18156 133 3PY 0.11209 -0.04960 -0.01412 0.04140 0.18678 134 3PZ -0.12239 0.03473 0.01697 0.09056 -0.05702 135 4XX -0.01106 -0.00458 0.01304 -0.00732 -0.02294 136 4YY -0.00518 -0.00069 0.00834 -0.00479 -0.01414 137 4ZZ -0.00697 0.00600 0.00611 0.00118 -0.02698 138 4XY 0.00014 -0.00287 -0.00520 0.00271 -0.00142 139 4XZ -0.00289 0.00842 -0.00777 -0.00385 0.00706 140 4YZ -0.00217 0.00110 -0.00023 -0.00053 -0.00258 141 19 O 1S -0.03301 0.00752 0.00925 0.00800 0.05797 142 2S 0.05673 -0.01019 0.00263 -0.00241 -0.07436 143 2PX 0.12573 0.01541 0.02869 0.00995 0.13114 144 2PY -0.04976 0.00431 0.01260 -0.00669 0.06203 145 2PZ -0.06870 -0.01379 0.01907 -0.07480 0.03538 146 3S 0.38897 -0.12573 -0.13502 -0.15739 -0.76473 147 3PX 0.19641 -0.02363 0.07926 -0.00779 0.18149 148 3PY -0.11255 0.04970 0.01410 0.04140 0.18719 149 3PZ -0.12234 0.03478 0.01688 -0.09064 0.05721 150 4XX -0.01115 -0.00456 0.01304 0.00730 0.02296 151 4YY -0.00518 -0.00069 0.00834 0.00478 0.01416 152 4ZZ -0.00701 0.00601 0.00610 -0.00119 0.02700 153 4XY -0.00012 0.00287 0.00520 0.00271 -0.00142 154 4XZ -0.00287 0.00841 -0.00776 0.00386 -0.00705 155 4YZ 0.00217 -0.00110 0.00023 -0.00053 -0.00259 156 20 C 1S 0.01713 -0.01318 -0.02089 0.03537 0.01288 157 2S -0.05212 -0.00326 0.05861 -0.04746 -0.00547 158 2PX 0.07312 0.07860 -0.02213 0.07286 -0.23365 159 2PY 0.01122 0.06196 0.03943 -0.01377 0.04602 160 2PZ -0.13417 -0.06384 -0.05424 0.17413 -0.03249 161 3S -0.07618 0.37162 0.28489 -0.59135 -0.34541 162 3PX 0.28600 0.09052 0.03607 -0.03199 -0.45497 163 3PY -0.05833 0.19997 0.14672 -0.06472 0.27760 164 3PZ -0.28754 -0.14006 -0.10135 0.54848 0.03778 165 4XX 0.00937 0.00469 -0.00385 0.00530 0.00112 166 4YY -0.01160 -0.00396 0.00450 0.00683 0.00837 167 4ZZ -0.00142 -0.00129 -0.00116 -0.00194 0.00142 168 4XY -0.01160 -0.00848 -0.00100 0.00188 -0.01041 169 4XZ -0.01185 -0.00134 0.00165 -0.00687 0.00629 170 4YZ 0.01586 0.00297 0.00352 0.00923 0.00108 171 21 H 1S -0.03770 -0.02224 -0.01705 0.00599 -0.02939 172 2S -0.34244 -0.46937 -0.37466 0.74677 0.07278 173 22 C 1S 0.01691 -0.01317 -0.02093 -0.03533 -0.01288 174 2S -0.05168 -0.00328 0.05868 0.04739 0.00547 175 2PX 0.07327 0.07875 -0.02224 -0.07275 0.23348 176 2PY -0.01158 -0.06192 -0.03947 -0.01370 0.04610 177 2PZ -0.13398 -0.06380 -0.05438 -0.17409 0.03268 178 3S -0.07431 0.37153 0.28543 0.59082 0.34535 179 3PX 0.28664 0.09079 0.03602 0.03209 0.45454 180 3PY 0.05749 -0.19989 -0.14689 -0.06450 0.27759 181 3PZ -0.28816 -0.13999 -0.10179 -0.54844 -0.03730 182 4XX 0.00933 0.00469 -0.00385 -0.00530 -0.00113 183 4YY -0.01160 -0.00397 0.00450 -0.00684 -0.00835 184 4ZZ -0.00143 -0.00129 -0.00116 0.00195 -0.00142 185 4XY 0.01160 0.00848 0.00101 0.00189 -0.01042 186 4XZ -0.01183 -0.00135 0.00166 0.00686 -0.00627 187 4YZ -0.01586 -0.00297 -0.00351 0.00923 0.00110 188 23 H 1S -0.03784 -0.02222 -0.01707 -0.00601 0.02944 189 2S -0.34472 -0.46929 -0.37540 -0.74629 -0.07210 51 52 53 54 55 V V V V V Eigenvalues -- 0.15450 0.16965 0.17164 0.17520 0.18002 1 1 C 1S 0.03872 0.02880 0.04016 -0.07651 -0.01478 2 2S -0.06675 -0.02488 -0.04740 0.08625 0.03579 3 2PX 0.03493 0.03402 -0.03642 0.11274 0.00572 4 2PY 0.03045 0.14316 0.00821 -0.06729 -0.00100 5 2PZ 0.03277 0.05739 0.03549 -0.03696 -0.02026 6 3S -0.55843 -0.61325 -0.70190 1.35154 0.17892 7 3PX 0.14141 0.00626 -0.14254 0.28852 0.01991 8 3PY 0.20834 0.38644 -0.01399 -0.23080 -0.04155 9 3PZ 0.02780 0.27420 0.09384 -0.10177 -0.03394 10 4XX 0.00244 0.00114 0.00289 -0.00415 -0.01038 11 4YY -0.00340 0.00824 -0.00324 -0.00280 0.00551 12 4ZZ 0.00726 -0.00248 0.00820 -0.00836 0.00292 13 4XY -0.00531 0.00537 -0.00068 -0.00396 -0.00650 14 4XZ -0.00003 0.00372 -0.00170 0.00431 -0.00254 15 4YZ -0.00441 -0.00874 -0.00157 0.00134 0.00439 16 2 H 1S -0.00681 0.05582 -0.00749 -0.03197 0.01184 17 2S 0.46454 0.83397 0.25541 -0.79346 -0.11473 18 3 C 1S -0.01640 0.04655 -0.02180 0.03046 0.01232 19 2S 0.01243 -0.06360 0.03392 -0.05119 0.02407 20 2PX -0.00399 0.02737 0.01573 -0.00046 0.03379 21 2PY -0.03526 0.05562 -0.03190 0.05932 0.03638 22 2PZ 0.00921 -0.08511 0.00821 -0.01691 -0.08873 23 3S 0.32972 -0.90726 0.32465 -0.52057 -0.33709 24 3PX -0.03701 0.13768 0.00749 -0.02139 0.08925 25 3PY -0.18545 0.00708 -0.13144 0.27115 0.13043 26 3PZ 0.03171 -0.32735 -0.01793 -0.02368 -0.14684 27 4XX 0.00118 0.00186 -0.00200 0.00390 -0.00258 28 4YY 0.00075 -0.00014 0.00345 -0.00456 0.00514 29 4ZZ -0.00531 0.00326 -0.00519 0.00215 0.00789 30 4XY -0.00299 -0.00102 0.00295 -0.00875 0.00001 31 4XZ 0.00500 -0.00125 0.00383 -0.00319 -0.00111 32 4YZ -0.00219 0.00103 0.00153 0.00330 -0.00655 33 4 C 1S -0.01636 -0.04673 -0.02153 0.03039 0.01229 34 2S 0.01237 0.06386 0.03355 -0.05111 0.02412 35 2PX -0.00418 -0.02728 0.01583 -0.00053 0.03380 36 2PY 0.03524 0.05594 0.03158 -0.05927 -0.03639 37 2PZ 0.00908 0.08520 0.00770 -0.01678 -0.08867 38 3S 0.32935 0.91004 0.31952 -0.51939 -0.33663 39 3PX -0.03724 -0.13768 0.00818 -0.02165 0.08915 40 3PY 0.18542 0.00841 0.13135 -0.27109 -0.13044 41 3PZ 0.03128 0.32734 -0.01986 -0.02318 -0.14656 42 4XX 0.00118 -0.00187 -0.00199 0.00391 -0.00258 43 4YY 0.00076 0.00017 0.00345 -0.00457 0.00514 44 4ZZ -0.00532 -0.00330 -0.00518 0.00215 0.00789 45 4XY 0.00299 -0.00104 -0.00294 0.00875 -0.00001 46 4XZ 0.00500 0.00128 0.00382 -0.00319 -0.00111 47 4YZ 0.00218 0.00103 -0.00154 -0.00329 0.00656 48 5 C 1S 0.03875 -0.02845 0.04033 -0.07653 -0.01479 49 2S -0.06678 0.02445 -0.04754 0.08626 0.03580 50 2PX 0.03513 -0.03431 -0.03618 0.11275 0.00570 51 2PY -0.03048 0.14302 -0.00899 0.06741 0.00104 52 2PZ 0.03291 -0.05714 0.03584 -0.03705 -0.02029 53 3S -0.55901 0.60733 -0.70539 1.35218 0.17915 54 3PX 0.14172 -0.00729 -0.14239 0.28867 0.01986 55 3PY -0.20842 0.38610 0.01191 0.23108 0.04160 56 3PZ 0.02807 -0.27357 0.09546 -0.10225 -0.03408 57 4XX 0.00245 -0.00112 0.00290 -0.00415 -0.01038 58 4YY -0.00340 -0.00827 -0.00319 -0.00281 0.00551 59 4ZZ 0.00725 0.00254 0.00818 -0.00836 0.00292 60 4XY 0.00532 0.00536 0.00065 0.00397 0.00650 61 4XZ -0.00003 -0.00374 -0.00168 0.00430 -0.00254 62 4YZ 0.00441 -0.00872 0.00162 -0.00136 -0.00440 63 6 H 1S -0.00682 -0.05585 -0.00718 -0.03203 0.01182 64 2S 0.46491 -0.83135 0.26008 -0.79425 -0.11498 65 7 C 1S -0.01072 -0.05998 -0.03672 0.05093 -0.02086 66 2S 0.02905 0.06984 0.04083 -0.04421 0.02058 67 2PX -0.16779 0.00182 -0.04059 -0.02768 0.05109 68 2PY 0.01196 0.10917 -0.04073 0.07650 -0.03203 69 2PZ -0.10790 -0.02453 -0.01894 -0.08725 -0.11751 70 3S 0.06420 0.95970 0.64200 -0.93334 0.43632 71 3PX -0.38114 -0.03240 -0.19215 0.05655 0.02930 72 3PY -0.08419 0.26230 -0.22767 0.37234 -0.11582 73 3PZ -0.28515 -0.12381 0.02843 -0.31550 -0.33910 74 4XX -0.00286 0.00091 -0.00005 0.00075 0.00761 75 4YY 0.00658 -0.01880 0.00265 -0.00026 -0.00022 76 4ZZ -0.00428 0.00745 -0.00911 0.01053 -0.01174 77 4XY -0.00817 -0.00201 -0.00512 0.00842 0.00144 78 4XZ 0.00306 -0.00182 0.00620 -0.00950 -0.00332 79 4YZ -0.00235 0.00193 0.00158 -0.01452 -0.00900 80 8 H 1S -0.02561 0.01220 -0.01919 -0.01218 -0.06973 81 2S -0.58067 -0.31411 -0.39246 0.07995 -0.69658 82 9 H 1S 0.02814 -0.00533 0.02553 -0.01987 0.02741 83 2S 0.59869 -0.20449 -0.04728 0.47465 -0.12230 84 10 C 1S -0.01071 0.05971 -0.03704 0.05101 -0.02085 85 2S 0.02904 -0.06954 0.04120 -0.04430 0.02058 86 2PX -0.16781 -0.00218 -0.04059 -0.02767 0.05108 87 2PY -0.01199 0.10947 0.04011 -0.07642 0.03206 88 2PZ -0.10783 0.02444 -0.01908 -0.08715 -0.11753 89 3S 0.06402 -0.95506 0.64709 -0.93482 0.43607 90 3PX -0.38128 0.03092 -0.19239 0.05662 0.02933 91 3PY 0.08424 0.26408 0.22624 -0.37214 0.11590 92 3PZ -0.28493 0.12413 0.02776 -0.31513 -0.33908 93 4XX -0.00288 -0.00092 -0.00004 0.00075 0.00760 94 4YY 0.00659 0.01882 0.00255 -0.00023 -0.00020 95 4ZZ -0.00427 -0.00752 -0.00907 0.01052 -0.01175 96 4XY 0.00818 -0.00197 0.00513 -0.00842 -0.00144 97 4XZ 0.00306 0.00187 0.00619 -0.00949 -0.00332 98 4YZ 0.00235 0.00189 -0.00159 0.01453 0.00899 99 11 H 1S -0.02558 -0.01229 -0.01912 -0.01217 -0.06974 100 2S -0.58047 0.31160 -0.39406 0.08060 -0.69650 101 12 H 1S 0.02809 0.00551 0.02550 -0.01989 0.02739 102 2S 0.59858 0.20419 -0.04833 0.47483 -0.12248 103 13 H 1S -0.01829 0.02205 -0.02952 0.00957 0.03453 104 2S -0.27551 0.76768 -0.23697 0.42969 0.44808 105 14 H 1S -0.01826 -0.02226 -0.02938 0.00955 0.03451 106 2S -0.27509 -0.76989 -0.23261 0.42868 0.44760 107 15 C 1S 0.00447 -0.00007 -0.00740 -0.00635 0.07046 108 2S -0.01554 0.00009 0.00241 -0.00613 -0.10511 109 2PX 0.07315 -0.00019 -0.12378 -0.12111 -0.19811 110 2PY -0.00015 0.17790 -0.00058 0.00009 0.00007 111 2PZ 0.13038 -0.00108 -0.41293 -0.16644 0.12587 112 3S -0.06028 0.00082 0.09678 0.12856 -0.79482 113 3PX 0.17830 -0.00036 -0.28505 -0.24434 -0.66016 114 3PY -0.00039 0.51200 -0.00173 0.00028 0.00037 115 3PZ 0.35699 -0.00290 -1.09048 -0.40044 0.46938 116 4XX -0.00248 -0.00001 -0.00337 -0.00691 0.01580 117 4YY 0.00944 -0.00002 -0.00479 0.00667 0.00932 118 4ZZ -0.00309 0.00003 0.00818 -0.00362 -0.01767 119 4XY 0.00001 -0.01324 0.00004 -0.00001 -0.00001 120 4XZ 0.00537 -0.00002 -0.00772 -0.00052 -0.01193 121 4YZ -0.00001 0.00807 -0.00003 0.00000 0.00001 122 16 H 1S -0.00238 -0.00012 -0.04741 -0.03548 0.00266 123 2S 0.48083 -0.00331 -1.27465 -0.69448 0.15296 124 17 H 1S -0.04095 0.00019 0.06373 -0.01894 -0.02197 125 2S -0.43875 0.00334 1.33662 0.40982 -0.24684 126 18 O 1S 0.04132 -0.02954 0.00057 0.02127 -0.06016 127 2S -0.06299 0.02365 -0.00531 -0.03268 0.07902 128 2PX -0.14663 -0.09025 0.05113 -0.07100 -0.00161 129 2PY -0.05487 0.04934 -0.02095 -0.03346 0.15636 130 2PZ 0.06715 0.00665 0.04637 0.10623 -0.04973 131 3S -0.52651 0.45448 -0.01430 -0.27125 0.82274 132 3PX -0.28350 -0.11331 0.10783 -0.12208 0.00565 133 3PY -0.13712 0.13170 -0.05309 -0.05444 0.33443 134 3PZ 0.11173 0.02693 0.11773 0.18287 -0.11784 135 4XX 0.01231 -0.01950 -0.00112 0.01186 -0.02084 136 4YY 0.00955 -0.01027 0.00079 0.00215 -0.01447 137 4ZZ 0.01411 -0.01686 -0.00631 0.00636 -0.02863 138 4XY 0.00208 -0.00140 -0.00253 0.00071 0.01101 139 4XZ 0.00267 0.00322 0.00601 -0.00123 -0.00632 140 4YZ 0.00644 -0.00314 -0.00905 -0.00287 -0.00411 141 19 O 1S 0.04127 0.02959 0.00036 0.02130 -0.06011 142 2S -0.06294 -0.02373 -0.00515 -0.03271 0.07895 143 2PX -0.14679 0.09062 0.05053 -0.07092 -0.00159 144 2PY 0.05482 0.04963 0.02063 0.03350 -0.15629 145 2PZ 0.06710 -0.00649 0.04639 0.10620 -0.04970 146 3S -0.52580 -0.45510 -0.01110 -0.27172 0.82203 147 3PX -0.28369 0.11405 0.10705 -0.12199 0.00570 148 3PY 0.13696 0.13238 0.05218 0.05458 -0.33425 149 3PZ 0.11166 -0.02641 0.11781 0.18281 -0.11785 150 4XX 0.01229 0.01950 -0.00125 0.01188 -0.02082 151 4YY 0.00954 0.01029 0.00072 0.00216 -0.01447 152 4ZZ 0.01408 0.01684 -0.00642 0.00637 -0.02860 153 4XY -0.00208 -0.00138 0.00254 -0.00071 -0.01102 154 4XZ 0.00268 -0.00318 0.00603 -0.00123 -0.00633 155 4YZ -0.00644 -0.00310 0.00907 0.00287 0.00411 156 20 C 1S -0.02124 0.02747 0.02067 -0.01727 0.04298 157 2S 0.02521 -0.04269 -0.03558 0.03948 -0.05432 158 2PX -0.12063 -0.09871 0.00963 -0.09301 0.01680 159 2PY 0.00868 0.00983 -0.05559 0.04537 -0.10252 160 2PZ 0.16123 0.05963 0.03272 0.09179 0.04326 161 3S 0.21126 -0.33612 -0.28735 0.16483 -0.81931 162 3PX -0.35902 -0.27944 0.01307 -0.20664 0.05409 163 3PY 0.10535 -0.11323 -0.09432 0.06248 -0.41597 164 3PZ 0.38989 0.26590 0.08850 0.18733 0.11566 165 4XX -0.00626 0.00132 0.00263 -0.00337 0.00193 166 4YY 0.00762 0.01123 0.00103 0.00395 -0.00580 167 4ZZ -0.00236 0.00078 0.00288 0.00047 0.00629 168 4XY 0.00772 -0.00446 0.00419 0.01255 -0.00309 169 4XZ 0.01025 0.00106 -0.00212 0.00986 -0.01422 170 4YZ -0.02215 0.00518 0.00049 -0.01221 -0.00690 171 21 H 1S 0.04301 0.00065 0.02144 0.03367 0.07033 172 2S 0.39996 0.48810 0.35733 0.12652 0.82424 173 22 C 1S -0.02120 -0.02735 0.02085 -0.01729 0.04300 174 2S 0.02515 0.04245 -0.03585 0.03951 -0.05439 175 2PX -0.12102 0.09881 0.00893 -0.09299 0.01693 176 2PY -0.00870 0.01022 0.05549 -0.04537 0.10260 177 2PZ 0.16110 -0.05943 0.03307 0.09167 0.04325 178 3S 0.21090 0.33447 -0.28967 0.16509 -0.81940 179 3PX -0.35976 0.27955 0.01107 -0.20644 0.05428 180 3PY -0.10545 -0.11275 0.09479 -0.06268 0.41625 181 3PZ 0.38970 -0.26536 0.09015 0.18687 0.11570 182 4XX -0.00626 -0.00130 0.00264 -0.00337 0.00194 183 4YY 0.00763 -0.01122 0.00110 0.00394 -0.00580 184 4ZZ -0.00235 -0.00077 0.00288 0.00047 0.00629 185 4XY -0.00771 -0.00447 -0.00416 -0.01255 0.00309 186 4XZ 0.01026 -0.00108 -0.00211 0.00986 -0.01423 187 4YZ 0.02215 0.00517 -0.00053 0.01222 0.00690 188 23 H 1S 0.04300 -0.00058 0.02145 0.03368 0.07036 189 2S 0.40007 -0.48605 0.36036 0.12592 0.82454 56 57 58 59 60 V V V V V Eigenvalues -- 0.19723 0.20300 0.21252 0.24290 0.24318 1 1 C 1S 0.00059 0.05801 -0.01864 -0.03504 0.01055 2 2S -0.01450 -0.11046 0.02461 0.04265 -0.03671 3 2PX -0.00345 0.02140 0.01886 0.15710 0.03255 4 2PY 0.07824 0.07857 -0.04660 0.21093 -0.05034 5 2PZ -0.04760 -0.00390 -0.00181 -0.12969 0.03348 6 3S 0.01021 -0.53202 0.30053 0.60398 0.09688 7 3PX 0.26917 0.18460 -0.08938 0.65687 0.04887 8 3PY 0.34009 0.71457 -0.20198 1.02410 -0.11930 9 3PZ -0.01908 -0.06270 0.07276 -0.60436 0.42561 10 4XX -0.00408 0.00397 -0.00437 -0.00463 -0.00329 11 4YY 0.00064 -0.00246 -0.00224 -0.00073 0.00225 12 4ZZ 0.00293 0.01009 0.00200 0.00079 0.00227 13 4XY -0.00898 -0.00172 -0.00236 -0.00662 0.00651 14 4XZ -0.00161 -0.00982 0.00094 -0.00059 0.00078 15 4YZ 0.00412 0.00894 0.00325 0.00396 -0.02055 16 2 H 1S -0.00846 0.03281 -0.01913 0.00816 0.02703 17 2S 0.36725 1.00385 -0.35795 0.93449 -0.04631 18 3 C 1S -0.01359 -0.08143 0.00856 -0.01372 0.00854 19 2S 0.01511 0.15593 -0.01274 0.02860 -0.00928 20 2PX -0.01891 -0.06566 0.04567 -0.03768 -0.11795 21 2PY 0.02536 -0.03852 0.02354 -0.09976 -0.06407 22 2PZ -0.03705 0.07641 -0.03240 0.08827 0.09289 23 3S 0.07337 0.80282 -0.24626 0.49899 -0.28325 24 3PX -0.09675 -0.45275 0.04801 -0.26555 -0.34152 25 3PY 0.04507 -0.40542 0.14598 -0.39897 -0.32443 26 3PZ -0.02024 0.68205 -0.06239 0.39964 0.48846 27 4XX -0.00275 0.00136 0.00256 -0.00215 0.00233 28 4YY -0.00810 -0.01527 -0.00032 -0.00947 0.00655 29 4ZZ 0.00073 -0.00357 -0.00317 0.01529 -0.00864 30 4XY 0.00094 0.00451 -0.00132 -0.00579 0.00483 31 4XZ 0.00206 -0.00025 0.00112 -0.00850 -0.00111 32 4YZ -0.00087 -0.00605 0.00087 -0.00937 -0.00374 33 4 C 1S 0.01359 0.08144 0.00851 -0.01332 -0.00910 34 2S -0.01513 -0.15593 -0.01265 0.02817 0.01041 35 2PX 0.01893 0.06570 0.04559 -0.04233 0.11631 36 2PY 0.02536 -0.03856 -0.02354 0.10244 -0.06000 37 2PZ 0.03701 -0.07642 -0.03235 0.09172 -0.08929 38 3S -0.07344 -0.80310 -0.24590 0.48631 0.30350 39 3PX 0.09684 0.45269 0.04763 -0.27866 0.33048 40 3PY 0.04500 -0.40577 -0.14577 0.41245 -0.30810 41 3PZ 0.02013 -0.68192 -0.06194 0.41806 -0.47208 42 4XX 0.00275 -0.00136 0.00256 -0.00205 -0.00241 43 4YY 0.00810 0.01526 -0.00033 -0.00917 -0.00693 44 4ZZ -0.00074 0.00357 -0.00317 0.01492 0.00925 45 4XY 0.00094 0.00451 0.00132 0.00559 0.00506 46 4XZ -0.00206 0.00025 0.00112 -0.00853 0.00076 47 4YZ -0.00087 -0.00605 -0.00086 0.00951 -0.00334 48 5 C 1S -0.00058 -0.05803 -0.01860 -0.03453 -0.01194 49 2S 0.01448 0.11049 0.02457 0.04107 0.03840 50 2PX 0.00344 -0.02135 0.01887 0.15823 -0.02615 51 2PY 0.07827 0.07858 0.04651 -0.20872 -0.05881 52 2PZ 0.04758 0.00386 -0.00183 -0.12807 -0.03872 53 3S -0.01037 0.53245 0.30007 0.60603 -0.07272 54 3PX -0.26927 -0.18451 -0.08919 0.65813 -0.02222 55 3PY 0.34024 0.71460 0.20156 -1.01846 -0.16059 56 3PZ 0.01910 0.06256 0.07283 -0.58625 -0.44984 57 4XX 0.00408 -0.00398 -0.00437 -0.00476 0.00310 58 4YY -0.00064 0.00247 -0.00223 -0.00066 -0.00229 59 4ZZ -0.00293 -0.01010 0.00200 0.00091 -0.00222 60 4XY -0.00897 -0.00172 0.00236 0.00637 0.00677 61 4XZ 0.00162 0.00982 0.00093 -0.00057 -0.00080 62 4YZ 0.00412 0.00893 -0.00325 -0.00312 -0.02070 63 6 H 1S 0.00844 -0.03283 -0.01908 0.00911 -0.02669 64 2S -0.36733 -1.00401 -0.35718 0.93188 0.08405 65 7 C 1S 0.09118 -0.02793 -0.00938 0.04563 -0.05384 66 2S -0.06291 0.07105 0.00253 -0.02956 0.06237 67 2PX -0.17533 0.00057 0.02547 0.10395 -0.19945 68 2PY -0.03150 -0.07779 -0.01905 0.03255 0.25485 69 2PZ -0.05799 -0.00879 -0.05155 -0.06769 -0.02522 70 3S -1.81729 0.05441 0.24816 -1.00415 0.88421 71 3PX -0.49520 0.16670 -0.04095 0.66095 -0.79785 72 3PY -0.46530 -0.46365 -0.02946 0.21283 1.09178 73 3PZ -0.37403 -0.19093 -0.10850 -0.64236 -0.07650 74 4XX 0.00349 -0.00390 0.00459 0.00984 0.00620 75 4YY 0.01319 -0.00021 -0.00162 -0.00126 -0.02277 76 4ZZ 0.00484 -0.00576 -0.00570 -0.00003 0.00881 77 4XY 0.00358 -0.00078 0.00327 0.00825 0.00665 78 4XZ -0.00232 0.00509 0.00018 -0.02512 0.00600 79 4YZ 0.00325 0.00258 -0.00856 -0.01160 -0.00243 80 8 H 1S -0.00074 -0.02882 -0.03633 -0.07106 0.02448 81 2S 0.04323 -0.42296 -0.30453 -0.11170 -0.15320 82 9 H 1S 0.00808 -0.01986 0.01888 -0.04255 0.04836 83 2S 1.16683 -0.37639 -0.02327 -0.15649 0.96104 84 10 C 1S -0.09119 0.02793 -0.00940 0.04338 0.05565 85 2S 0.06291 -0.07105 0.00257 -0.02700 -0.06353 86 2PX 0.17533 -0.00054 0.02542 0.09555 0.20349 87 2PY -0.03146 -0.07778 0.01899 -0.04243 0.25335 88 2PZ 0.05794 0.00875 -0.05154 -0.06903 0.02230 89 3S 1.81750 -0.05434 0.24820 -0.96685 -0.92419 90 3PX 0.49515 -0.16663 -0.04108 0.62672 0.82386 91 3PY -0.46504 -0.46357 0.02942 -0.25553 1.08231 92 3PZ 0.37418 0.19092 -0.10854 -0.64628 0.04988 93 4XX -0.00349 0.00390 0.00459 0.01006 -0.00580 94 4YY -0.01318 0.00021 -0.00162 -0.00214 0.02270 95 4ZZ -0.00485 0.00575 -0.00571 0.00031 -0.00880 96 4XY 0.00358 -0.00078 -0.00327 -0.00853 0.00631 97 4XZ 0.00232 -0.00509 0.00018 -0.02485 -0.00701 98 4YZ 0.00326 0.00259 0.00856 0.01167 -0.00197 99 11 H 1S 0.00074 0.02877 -0.03634 -0.07013 -0.02735 100 2S -0.04336 0.42260 -0.30458 -0.12059 0.14862 101 12 H 1S -0.00807 0.01988 0.01888 -0.04057 -0.05005 102 2S -1.16674 0.37644 -0.02324 -0.11674 -0.96657 103 13 H 1S 0.00208 -0.04002 -0.00957 0.03937 -0.01357 104 2S 0.01976 -1.34330 0.25809 -0.75920 -0.68903 105 14 H 1S -0.00209 0.04002 -0.00958 0.03873 0.01517 106 2S -0.01959 1.34348 0.25729 -0.78560 0.65786 107 15 C 1S -0.00002 -0.00003 -0.11819 -0.00802 -0.00017 108 2S 0.00002 0.00005 0.18984 0.02426 0.00050 109 2PX 0.00002 0.00008 0.23630 0.03429 0.00071 110 2PY 0.02592 0.03025 -0.00009 0.00121 -0.05933 111 2PZ -0.00003 0.00000 0.00896 -0.04424 -0.00090 112 3S 0.00021 0.00035 1.61126 0.09524 0.00211 113 3PX 0.00010 0.00024 0.92977 0.05238 0.00118 114 3PY -0.01413 0.21546 -0.00056 0.00400 -0.20286 115 3PZ -0.00009 -0.00002 -0.10485 -0.11767 -0.00244 116 4XX 0.00000 0.00000 -0.00115 0.00293 0.00006 117 4YY 0.00000 -0.00001 -0.02811 -0.00802 -0.00017 118 4ZZ 0.00000 0.00001 0.02832 0.00730 0.00015 119 4XY 0.00037 -0.00227 0.00000 -0.00011 0.00526 120 4XZ 0.00000 0.00000 0.01325 0.00178 0.00004 121 4YZ -0.00531 0.00119 -0.00001 -0.00001 0.00037 122 16 H 1S 0.00000 0.00001 0.04471 0.00892 0.00019 123 2S -0.00009 0.00003 0.01756 -0.08198 -0.00167 124 17 H 1S 0.00001 0.00002 0.04829 0.02839 0.00058 125 2S 0.00003 -0.00011 -0.49712 0.11672 0.00236 126 18 O 1S 0.00303 -0.00577 0.03327 -0.00518 0.00170 127 2S -0.00957 0.00168 -0.03141 0.02437 0.00535 128 2PX -0.00776 -0.03860 0.16270 0.06569 0.05356 129 2PY -0.02382 0.01745 -0.21564 -0.02107 -0.01350 130 2PZ 0.04720 0.01207 -0.13278 -0.00972 -0.03885 131 3S -0.00473 0.11735 -0.53558 0.00124 -0.04991 132 3PX 0.00153 -0.06957 0.31838 0.08418 0.08343 133 3PY -0.00407 0.06779 -0.48011 -0.03319 -0.04693 134 3PZ 0.07385 0.01833 -0.23583 -0.02403 -0.07610 135 4XX -0.00324 -0.00254 0.00767 -0.00213 0.00448 136 4YY -0.00282 0.00025 0.01362 0.00672 0.00195 137 4ZZ 0.00685 -0.00603 0.01909 0.00283 0.00118 138 4XY 0.00372 -0.00213 -0.00367 -0.00089 0.00089 139 4XZ -0.00372 0.00093 0.01160 0.00224 0.00080 140 4YZ -0.00211 0.00105 0.00748 0.00186 -0.00032 141 19 O 1S -0.00302 0.00579 0.03321 -0.00511 -0.00190 142 2S 0.00957 -0.00171 -0.03136 0.02461 -0.00436 143 2PX 0.00781 0.03869 0.16262 0.06782 -0.05082 144 2PY -0.02377 0.01757 0.21561 0.02155 -0.01260 145 2PZ -0.04724 -0.01215 -0.13274 -0.01137 0.03839 146 3S 0.00460 -0.11758 -0.53455 -0.00085 0.04978 147 3PX -0.00144 0.06974 0.31824 0.08736 -0.07988 148 3PY -0.00394 0.06806 0.47985 0.03500 -0.04547 149 3PZ -0.07391 -0.01844 -0.23575 -0.02716 0.07502 150 4XX 0.00325 0.00254 0.00764 -0.00194 -0.00456 151 4YY 0.00282 -0.00024 0.01360 0.00681 -0.00168 152 4ZZ -0.00685 0.00603 0.01906 0.00287 -0.00105 153 4XY 0.00372 -0.00213 0.00368 0.00086 0.00092 154 4XZ 0.00372 -0.00092 0.01160 0.00228 -0.00071 155 4YZ -0.00211 0.00104 -0.00748 -0.00185 -0.00039 156 20 C 1S 0.05192 0.00387 0.04853 0.01514 -0.01176 157 2S -0.07149 -0.03033 -0.09893 -0.03218 0.03481 158 2PX 0.05306 -0.04203 0.06710 0.04218 -0.02872 159 2PY -0.01401 -0.02039 -0.14944 -0.03655 0.03030 160 2PZ 0.14407 -0.00063 0.03272 -0.03280 -0.03775 161 3S -0.84155 0.21150 -0.67200 -0.15878 0.05180 162 3PX -0.08787 -0.06388 0.07696 -0.00298 -0.09254 163 3PY -0.06135 -0.31904 -0.25508 -0.04596 0.19764 164 3PZ 0.42812 0.03399 0.02908 -0.02545 -0.11268 165 4XX 0.00322 0.00275 0.00243 0.00306 -0.00187 166 4YY 0.01197 0.00214 0.00276 -0.00136 0.00169 167 4ZZ 0.00083 -0.00234 0.00043 0.00116 0.00064 168 4XY 0.00185 -0.00137 -0.01312 -0.00721 0.00058 169 4XZ -0.00345 -0.00008 -0.00096 -0.00159 0.00568 170 4YZ 0.00719 0.00171 0.00855 0.00377 -0.00251 171 21 H 1S 0.02919 0.00181 -0.02291 -0.00227 -0.01261 172 2S 0.86423 0.15958 0.59986 0.09132 -0.26986 173 22 C 1S -0.05190 -0.00383 0.04857 0.01456 0.01236 174 2S 0.07143 0.03025 -0.09899 -0.03059 -0.03605 175 2PX -0.05302 0.04205 0.06700 0.04087 0.03043 176 2PY -0.01396 -0.02030 0.14940 0.03529 0.03177 177 2PZ -0.14404 0.00069 0.03290 -0.03454 0.03633 178 3S 0.84124 -0.21200 -0.67259 -0.15505 -0.05801 179 3PX 0.08794 0.06386 0.07648 -0.00650 0.09245 180 3PY -0.06123 -0.31882 0.25513 0.03813 0.19927 181 3PZ -0.42803 -0.03391 0.02960 -0.03096 0.11144 182 4XX -0.00322 -0.00274 0.00243 0.00298 0.00199 183 4YY -0.01198 -0.00214 0.00278 -0.00131 -0.00174 184 4ZZ -0.00083 0.00234 0.00043 0.00118 -0.00060 185 4XY 0.00185 -0.00137 0.01313 0.00718 0.00087 186 4XZ 0.00345 0.00008 -0.00096 -0.00135 -0.00574 187 4YZ 0.00719 0.00171 -0.00856 -0.00366 -0.00266 188 23 H 1S -0.02921 -0.00182 -0.02293 -0.00286 0.01249 189 2S -0.86388 -0.15906 0.60069 0.07881 0.27300 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 -0.02257 -0.05267 0.05191 0.01303 0.00626 2 2S 0.02682 0.06031 -0.04471 0.01093 0.06159 3 2PX 0.01646 0.16505 0.06280 -0.05343 0.00464 4 2PY 0.02322 0.03919 -0.12545 0.02923 0.00234 5 2PZ -0.05190 -0.02410 -0.22901 -0.01027 0.01483 6 3S 0.61964 1.30183 -1.52028 -0.39187 -0.48294 7 3PX -0.00489 0.63354 0.41231 -0.00977 0.00139 8 3PY 0.09716 0.09379 -0.87576 -0.10845 -0.31434 9 3PZ -0.12089 -0.28429 -1.42289 -0.09666 -0.19162 10 4XX 0.00045 -0.00791 -0.00034 -0.01061 -0.00651 11 4YY 0.01374 0.01972 -0.00196 0.00875 0.00472 12 4ZZ -0.01529 -0.01835 0.00957 0.00543 0.00784 13 4XY 0.01028 -0.00893 -0.00472 -0.01042 0.01102 14 4XZ 0.00452 0.01095 0.00359 -0.00040 -0.00053 15 4YZ -0.00073 0.01670 0.01762 0.00295 0.00668 16 2 H 1S 0.06992 0.07945 -0.02808 0.03989 0.00381 17 2S 0.00641 -0.10537 -0.41951 0.12454 -0.15025 18 3 C 1S -0.01994 -0.04521 -0.06139 -0.01584 -0.01481 19 2S 0.01983 0.05053 0.04011 0.03192 0.00783 20 2PX -0.03738 -0.06464 0.03426 0.03047 -0.01094 21 2PY 0.06458 0.19068 -0.04319 0.01172 -0.02407 22 2PZ 0.10271 -0.02052 -0.14395 -0.04154 -0.04372 23 3S 0.47132 1.31535 2.01069 0.39236 0.65593 24 3PX -0.21288 -0.24027 0.29177 0.08920 0.06457 25 3PY 0.25139 1.30129 -0.74417 0.15861 0.23451 26 3PZ 0.44769 0.07384 -1.18427 -0.20543 -0.43587 27 4XX 0.00196 0.00435 0.00310 -0.00270 -0.00744 28 4YY -0.01176 -0.02229 0.00823 -0.00181 0.00672 29 4ZZ 0.00579 0.01555 -0.02129 0.00651 0.00174 30 4XY 0.00185 -0.00179 0.01164 -0.00156 0.00107 31 4XZ -0.00624 -0.01613 -0.00158 0.00120 -0.01036 32 4YZ -0.00579 -0.00177 -0.03136 -0.00043 0.00211 33 4 C 1S 0.01997 0.04513 -0.06146 0.01578 0.01481 34 2S -0.01989 -0.05047 0.04018 -0.03188 -0.00786 35 2PX 0.03748 0.06472 0.03416 -0.03040 0.01094 36 2PY 0.06433 0.19074 0.04288 0.01177 -0.02403 37 2PZ -0.10292 0.02028 -0.14401 0.04143 0.04372 38 3S -0.47246 -1.31290 2.01248 -0.39050 -0.65586 39 3PX 0.21346 0.24085 0.29141 -0.08893 -0.06445 40 3PY 0.25032 1.30214 0.74191 0.15939 0.23464 41 3PZ -0.44860 -0.07562 -1.18438 0.20435 0.43579 42 4XX -0.00195 -0.00435 0.00310 0.00270 0.00744 43 4YY 0.01178 0.02230 0.00821 0.00181 -0.00672 44 4ZZ -0.00582 -0.01557 -0.02128 -0.00653 -0.00175 45 4XY 0.00184 -0.00179 -0.01163 -0.00158 0.00108 46 4XZ 0.00625 0.01613 -0.00159 -0.00120 0.01037 47 4YZ -0.00582 -0.00174 0.03135 -0.00040 0.00212 48 5 C 1S 0.02262 0.05274 0.05185 -0.01299 -0.00626 49 2S -0.02689 -0.06036 -0.04464 -0.01098 -0.06162 50 2PX -0.01675 -0.16495 0.06297 0.05351 -0.00468 51 2PY 0.02375 0.03935 0.12532 0.02932 0.00240 52 2PZ 0.05219 0.02383 -0.22907 0.01002 -0.01483 53 3S -0.62046 -1.30378 -1.51878 0.39051 0.48295 54 3PX 0.00360 -0.63297 0.41306 0.01018 -0.00147 55 3PY 0.09951 0.09495 0.87528 -0.10771 -0.31422 56 3PZ 0.12209 0.28262 -1.42329 0.09539 0.19164 57 4XX -0.00045 0.00790 -0.00036 0.01061 0.00651 58 4YY -0.01373 -0.01971 -0.00193 -0.00875 -0.00471 59 4ZZ 0.01529 0.01836 0.00955 -0.00543 -0.00785 60 4XY 0.01026 -0.00893 0.00474 -0.01042 0.01102 61 4XZ -0.00452 -0.01094 0.00360 0.00041 0.00052 62 4YZ -0.00072 0.01669 -0.01764 0.00294 0.00668 63 6 H 1S -0.06994 -0.07950 -0.02793 -0.03992 -0.00378 64 2S -0.00876 0.10498 -0.41950 -0.12482 0.15012 65 7 C 1S 0.01088 0.01794 0.01191 -0.00335 0.00384 66 2S -0.00004 -0.02396 -0.00976 -0.00581 -0.01644 67 2PX 0.12702 0.09751 0.00797 0.07069 0.00511 68 2PY 0.19879 0.14030 0.07212 -0.04720 0.02483 69 2PZ 0.18137 -0.24954 -0.03165 -0.02266 0.02770 70 3S -0.25182 -0.27056 -0.49714 0.19183 0.07189 71 3PX 0.65267 0.41302 0.11281 0.05753 0.02038 72 3PY 0.70993 0.52215 0.29448 -0.22111 0.12659 73 3PZ 0.61630 -1.00777 0.12988 -0.02502 0.17231 74 4XX 0.00760 -0.00337 -0.00197 0.01236 0.00457 75 4YY -0.01257 -0.00849 0.01261 0.00219 -0.00102 76 4ZZ 0.01054 0.01301 -0.01022 -0.01119 0.00075 77 4XY -0.00379 -0.00256 0.02351 -0.00266 0.00149 78 4XZ -0.00328 -0.01072 0.00383 0.00301 -0.00017 79 4YZ -0.00444 0.00441 -0.00494 0.00141 0.00077 80 8 H 1S 0.06271 0.00500 -0.03235 -0.04679 0.00196 81 2S 1.30617 -0.62446 0.18568 -0.23505 0.19386 82 9 H 1S -0.00573 -0.01389 -0.04456 0.02866 0.01231 83 2S -0.47072 0.15899 0.07137 -0.25762 -0.02315 84 10 C 1S -0.01097 -0.01792 0.01192 0.00336 -0.00384 85 2S 0.00010 0.02395 -0.00978 0.00578 0.01644 86 2PX -0.12731 -0.09747 0.00807 -0.07063 -0.00512 87 2PY 0.19876 0.14030 -0.07233 -0.04719 0.02480 88 2PZ -0.18131 0.24946 -0.03195 0.02270 -0.02770 89 3S 0.25380 0.26986 -0.49717 -0.19226 -0.07189 90 3PX -0.65417 -0.41277 0.11314 -0.05736 -0.02041 91 3PY 0.71007 0.52216 -0.29510 -0.22140 0.12655 92 3PZ -0.61527 1.00778 0.12860 0.02517 -0.17227 93 4XX -0.00763 0.00338 -0.00197 -0.01236 -0.00457 94 4YY 0.01257 0.00851 0.01260 -0.00219 0.00102 95 4ZZ -0.01054 -0.01303 -0.01020 0.01118 -0.00075 96 4XY -0.00377 -0.00260 -0.02351 -0.00267 0.00149 97 4XZ 0.00333 0.01072 0.00382 -0.00301 0.00017 98 4YZ -0.00447 0.00441 0.00492 0.00143 0.00076 99 11 H 1S -0.06258 -0.00502 -0.03235 0.04672 -0.00194 100 2S -1.30605 0.62471 0.18464 0.23523 -0.19376 101 12 H 1S 0.00582 0.01381 -0.04457 -0.02868 -0.01232 102 2S 0.47109 -0.15883 0.07167 0.25757 0.02313 103 13 H 1S 0.02289 0.06796 0.08764 -0.00280 0.02644 104 2S -0.45883 0.17264 0.19499 0.12667 0.18598 105 14 H 1S -0.02298 -0.06786 0.08773 0.00288 -0.02645 106 2S 0.46051 -0.17239 0.19524 -0.12656 -0.18596 107 15 C 1S 0.00000 0.00000 -0.00291 -0.00001 -0.00001 108 2S -0.00001 -0.00001 -0.00489 -0.00003 0.00001 109 2PX -0.00002 -0.00001 0.00338 -0.00003 -0.00002 110 2PY 0.02139 0.00190 0.00004 -0.03263 -0.34541 111 2PZ 0.00002 0.00000 -0.00927 -0.00001 0.00002 112 3S 0.00000 -0.00001 0.02548 0.00031 0.00018 113 3PX -0.00001 0.00001 0.04982 0.00011 0.00012 114 3PY -0.08071 0.01691 0.00041 -0.94172 0.13296 115 3PZ 0.00005 -0.00001 -0.02526 -0.00015 -0.00002 116 4XX 0.00000 0.00000 -0.00108 0.00000 0.00000 117 4YY 0.00001 0.00000 -0.00498 0.00000 -0.00001 118 4ZZ -0.00001 0.00000 0.00101 0.00000 0.00001 119 4XY 0.00121 0.00072 -0.00001 0.01232 0.02169 120 4XZ 0.00000 0.00000 0.00178 0.00000 0.00000 121 4YZ -0.00467 -0.00091 0.00000 0.00450 -0.00611 122 16 H 1S 0.00000 0.00001 0.00936 0.00001 0.00001 123 2S 0.00002 0.00000 0.00361 -0.00010 -0.00001 124 17 H 1S -0.00002 -0.00001 0.00405 -0.00001 0.00002 125 2S -0.00006 0.00002 0.02601 0.00003 -0.00007 126 18 O 1S 0.00148 0.00156 0.00071 -0.02052 -0.03943 127 2S -0.01867 0.01698 -0.00104 0.05547 0.02453 128 2PX -0.00891 0.00540 0.00405 0.21015 0.19611 129 2PY -0.03111 -0.00190 -0.01642 -0.07455 0.00619 130 2PZ 0.03826 -0.00242 -0.01070 -0.13826 -0.12036 131 3S 0.05964 -0.10214 -0.02481 0.19566 0.93423 132 3PX 0.05479 -0.04175 -0.00486 0.50972 0.38658 133 3PY -0.02176 0.00087 0.00424 -0.20643 0.29353 134 3PZ 0.02752 0.00811 -0.00090 -0.33748 -0.26315 135 4XX -0.00186 0.00650 -0.00258 0.00338 -0.01616 136 4YY -0.00868 0.00745 0.00171 -0.00974 -0.00149 137 4ZZ 0.00262 0.00356 0.00178 0.00277 -0.02685 138 4XY 0.00533 0.00118 0.00084 0.02203 -0.02848 139 4XZ -0.00537 0.00133 0.00106 0.00176 -0.01162 140 4YZ -0.00365 0.00513 -0.00050 -0.01348 0.00894 141 19 O 1S -0.00148 -0.00156 0.00070 0.02053 0.03944 142 2S 0.01864 -0.01699 -0.00098 -0.05548 -0.02450 143 2PX 0.00883 -0.00541 0.00426 -0.21015 -0.19606 144 2PY -0.03113 -0.00188 0.01649 -0.07453 0.00621 145 2PZ -0.03829 0.00244 -0.01084 0.13829 0.12035 146 3S -0.05966 0.10212 -0.02471 -0.19602 -0.93452 147 3PX -0.05487 0.04171 -0.00442 -0.50968 -0.38651 148 3PY -0.02177 0.00084 -0.00406 -0.20632 0.29367 149 3PZ -0.02753 -0.00809 -0.00122 0.33752 0.26319 150 4XX 0.00186 -0.00650 -0.00257 -0.00338 0.01617 151 4YY 0.00867 -0.00745 0.00171 0.00974 0.00151 152 4ZZ -0.00263 -0.00356 0.00178 -0.00276 0.02687 153 4XY 0.00533 0.00117 -0.00086 0.02202 -0.02848 154 4XZ 0.00538 -0.00134 0.00107 -0.00175 0.01163 155 4YZ -0.00365 0.00513 0.00050 -0.01348 0.00894 156 20 C 1S 0.04397 -0.01575 -0.00553 0.01644 -0.10929 157 2S -0.08044 0.02067 0.02748 0.02449 0.10565 158 2PX 0.05162 -0.03571 -0.00330 -0.14078 -0.11448 159 2PY 0.00204 -0.01254 -0.01344 0.23687 -0.16478 160 2PZ 0.11190 -0.08275 -0.03869 0.09516 0.24878 161 3S -0.76714 0.31138 0.13447 -1.23572 2.60543 162 3PX -0.10671 0.13951 0.05328 -0.67961 -1.08470 163 3PY 0.16414 -0.05974 0.08601 1.77538 -1.84331 164 3PZ 0.44624 -0.23762 -0.00802 0.36221 1.04332 165 4XX 0.00362 -0.00040 0.00157 -0.00171 0.01135 166 4YY 0.00764 -0.00532 0.00592 0.02372 -0.02631 167 4ZZ -0.00130 -0.00168 -0.00283 -0.00712 0.00870 168 4XY 0.00037 0.00090 0.00608 -0.00491 0.00248 169 4XZ -0.00694 0.00197 -0.00532 0.01626 0.01081 170 4YZ 0.00413 -0.00114 0.00177 -0.00045 0.00496 171 21 H 1S 0.03620 -0.02345 0.00055 -0.04911 -0.07987 172 2S 0.69437 -0.35923 -0.21783 -0.30140 1.11712 173 22 C 1S -0.04397 0.01573 -0.00554 -0.01645 0.10929 174 2S 0.08047 -0.02062 0.02755 -0.02447 -0.10568 175 2PX -0.05161 0.03565 -0.00347 0.14073 0.11455 176 2PY 0.00203 -0.01255 0.01325 0.23685 -0.16476 177 2PZ -0.11182 0.08271 -0.03872 -0.09517 -0.24877 178 3S 0.76709 -0.31108 0.13393 1.23589 -2.60529 179 3PX 0.10678 -0.13946 0.05280 0.67967 1.08475 180 3PY 0.16418 -0.05989 -0.08744 1.77526 -1.84342 181 3PZ -0.44608 0.23756 -0.00794 -0.36217 -1.04324 182 4XX -0.00363 0.00040 0.00157 0.00173 -0.01134 183 4YY -0.00763 0.00533 0.00594 -0.02371 0.02631 184 4ZZ 0.00130 0.00168 -0.00284 0.00711 -0.00870 185 4XY 0.00036 0.00088 -0.00608 -0.00492 0.00249 186 4XZ 0.00694 -0.00197 -0.00530 -0.01626 -0.01081 187 4YZ 0.00414 -0.00114 -0.00177 -0.00044 0.00496 188 23 H 1S -0.03617 0.02344 0.00048 0.04910 0.07989 189 2S -0.69413 0.35880 -0.21857 0.30122 -1.11728 66 67 68 69 70 V V V V V Eigenvalues -- 0.43552 0.47078 0.48268 0.48732 0.50574 1 1 C 1S 0.07625 0.00675 0.04853 0.01037 -0.00189 2 2S -0.06356 -0.11356 0.00600 0.03890 -0.02980 3 2PX -0.08881 0.10267 0.12982 -0.14266 0.01789 4 2PY -0.12635 -0.06460 -0.06714 0.04987 0.03003 5 2PZ 0.16752 -0.08936 -0.11057 0.09111 -0.30095 6 3S -2.15793 -0.00998 -2.35272 -0.27916 -0.19105 7 3PX -0.72276 -0.04419 0.78406 0.34857 -0.10201 8 3PY -1.79907 0.04560 -1.08229 -0.25058 -0.14258 9 3PZ 0.25998 0.15808 -2.28318 -0.26727 0.48191 10 4XX 0.00392 -0.01018 -0.01328 -0.00328 0.02659 11 4YY 0.00238 0.00729 -0.00982 -0.00006 -0.00480 12 4ZZ -0.01308 -0.00747 0.02340 0.01634 -0.01566 13 4XY 0.00539 -0.00748 -0.00470 -0.01587 0.01494 14 4XZ 0.00925 0.01511 0.01108 0.01680 0.00324 15 4YZ 0.01644 -0.01783 0.01280 0.02505 -0.02606 16 2 H 1S 0.08707 0.05097 -0.03832 -0.01640 -0.04427 17 2S -0.73452 0.00405 -0.27727 -0.04345 -0.05325 18 3 C 1S -0.09086 -0.00821 -0.03934 -0.01127 -0.00342 19 2S 0.02614 -0.05816 0.01509 -0.16084 -0.30061 20 2PX 0.08714 0.17995 0.01936 0.17621 -0.01670 21 2PY 0.17878 0.04533 -0.21597 -0.25582 0.10611 22 2PZ -0.06276 0.12367 -0.19479 -0.07020 0.17615 23 3S 3.40751 0.14620 1.77269 0.42049 0.32184 24 3PX 0.60514 -0.14833 0.49509 -0.19975 0.03197 25 3PY 2.40415 -0.16014 -1.52148 0.30073 -0.17425 26 3PZ -1.28393 -0.14676 -2.38721 0.03227 -0.18735 27 4XX 0.00366 0.00116 0.00032 0.00930 0.00717 28 4YY -0.01032 0.00333 0.02150 -0.05325 -0.02524 29 4ZZ 0.00674 -0.02074 -0.01182 0.00061 -0.04693 30 4XY -0.00265 0.00772 -0.00231 -0.00506 0.00580 31 4XZ -0.00370 0.00284 -0.00767 0.00927 0.02641 32 4YZ 0.01068 -0.01671 0.00621 0.02107 -0.00616 33 4 C 1S 0.09086 -0.00824 0.03934 -0.01126 -0.00341 34 2S -0.02619 -0.05811 -0.01508 -0.16081 -0.30058 35 2PX -0.08715 0.17995 -0.01929 0.17616 -0.01684 36 2PY 0.17883 -0.04510 -0.21601 0.25573 -0.10608 37 2PZ 0.06270 0.12347 0.19495 -0.07023 0.17615 38 3S -3.40735 0.14741 -1.77278 0.42004 0.32160 39 3PX -0.60459 -0.14795 -0.49532 -0.19985 0.03205 40 3PY 2.40459 0.16172 -1.52064 -0.30157 0.17373 41 3PZ 1.28330 -0.14875 2.38759 0.03316 -0.18695 42 4XX -0.00366 0.00115 -0.00032 0.00929 0.00716 43 4YY 0.01032 0.00337 -0.02148 -0.05326 -0.02523 44 4ZZ -0.00674 -0.02075 0.01181 0.00064 -0.04692 45 4XY -0.00265 -0.00772 -0.00232 0.00504 -0.00581 46 4XZ 0.00371 0.00284 0.00767 0.00926 0.02641 47 4YZ 0.01067 0.01670 0.00624 -0.02106 0.00615 48 5 C 1S -0.07624 0.00679 -0.04853 0.01035 -0.00189 49 2S 0.06357 -0.11351 -0.00610 0.03893 -0.02980 50 2PX 0.08873 0.10275 -0.12963 -0.14271 0.01771 51 2PY -0.12640 0.06459 -0.06701 -0.04985 -0.03011 52 2PZ -0.16753 -0.08947 0.11059 0.09126 -0.30086 53 3S 2.15781 -0.01198 2.35292 -0.27838 -0.19077 54 3PX 0.72252 -0.04337 -0.78412 0.34824 -0.10203 55 3PY -1.79912 -0.04472 -1.08177 0.25020 0.14264 56 3PZ -0.25965 0.15599 2.28372 -0.26655 0.48232 57 4XX -0.00392 -0.01019 0.01326 -0.00327 0.02659 58 4YY -0.00237 0.00730 0.00985 -0.00007 -0.00478 59 4ZZ 0.01307 -0.00746 -0.02341 0.01634 -0.01568 60 4XY 0.00539 0.00750 -0.00469 0.01587 -0.01494 61 4XZ -0.00925 0.01511 -0.01108 0.01679 0.00323 62 4YZ 0.01644 0.01781 0.01282 -0.02505 0.02606 63 6 H 1S -0.08705 0.05096 0.03842 -0.01637 -0.04425 64 2S 0.73443 0.00390 0.27726 -0.04342 -0.05326 65 7 C 1S -0.05513 -0.00112 -0.01134 0.00269 0.00002 66 2S -0.01997 -0.05975 0.00337 -0.03141 -0.02590 67 2PX -0.10088 0.13087 0.11115 0.09595 -0.10952 68 2PY -0.03741 -0.13585 0.20399 0.18402 -0.18490 69 2PZ 0.04930 0.07623 -0.06180 -0.08313 -0.07399 70 3S 1.77136 0.12257 0.10753 -0.00971 0.18520 71 3PX -1.19949 -0.12374 0.31824 -0.10210 0.06930 72 3PY 0.28976 0.11844 1.16088 -0.16117 0.20119 73 3PZ 1.29960 -0.12798 0.01317 0.13425 0.09841 74 4XX -0.01215 0.02857 0.02015 -0.00500 -0.00667 75 4YY 0.00252 -0.02828 -0.00835 0.02650 -0.03809 76 4ZZ 0.00424 -0.01171 -0.01228 -0.02126 0.04463 77 4XY 0.00208 -0.01469 0.00866 -0.00408 0.02390 78 4XZ 0.02779 0.00253 0.00737 0.01478 -0.02431 79 4YZ 0.00110 -0.01623 -0.00117 0.00474 0.00339 80 8 H 1S 0.06893 -0.07654 -0.05933 -0.02488 0.12947 81 2S 0.25757 -0.03264 0.21475 0.05796 -0.04957 82 9 H 1S 0.04496 0.11382 0.06266 0.00741 -0.11362 83 2S 0.28595 -0.09331 -0.03044 -0.03077 0.04430 84 10 C 1S 0.05513 -0.00113 0.01133 0.00269 0.00001 85 2S 0.01998 -0.05976 -0.00342 -0.03138 -0.02588 86 2PX 0.10087 0.13102 -0.11104 0.09586 -0.10958 87 2PY -0.03745 0.13580 0.20423 -0.18401 0.18487 88 2PZ -0.04931 0.07608 0.06180 -0.08303 -0.07400 89 3S -1.77133 0.12265 -0.10741 -0.00975 0.18517 90 3PX 1.19929 -0.12347 -0.31835 -0.10223 0.06916 91 3PY 0.28931 -0.11956 1.16069 0.16166 -0.20086 92 3PZ -1.29986 -0.12807 -0.01373 0.13426 0.09858 93 4XX 0.01213 0.02859 -0.02011 -0.00500 -0.00667 94 4YY -0.00251 -0.02827 0.00831 0.02650 -0.03810 95 4ZZ -0.00423 -0.01174 0.01228 -0.02125 0.04463 96 4XY 0.00208 0.01470 0.00866 0.00409 -0.02390 97 4XZ -0.02780 0.00252 -0.00736 0.01478 -0.02428 98 4YZ 0.00111 0.01624 -0.00117 -0.00477 -0.00335 99 11 H 1S -0.06897 -0.07666 0.05929 -0.02484 0.12950 100 2S -0.25751 -0.03259 -0.21483 0.05788 -0.04957 101 12 H 1S -0.04492 0.11390 -0.06253 0.00740 -0.11360 102 2S -0.28600 -0.09338 0.03033 -0.03073 0.04430 103 13 H 1S -0.04303 -0.00055 -0.03503 -0.10836 -0.10307 104 2S 0.99326 -0.08115 0.48798 -0.02952 -0.04168 105 14 H 1S 0.04302 -0.00056 0.03507 -0.10829 -0.10302 106 2S -0.99324 -0.08082 -0.48805 -0.02957 -0.04169 107 15 C 1S 0.00000 0.00507 0.00000 0.00297 0.01420 108 2S 0.00000 -0.28768 -0.00009 -0.24096 -0.11625 109 2PX -0.00002 -0.37677 -0.00008 -0.46268 -0.23508 110 2PY 0.07962 -0.00015 0.21607 -0.00007 0.00000 111 2PZ -0.00002 0.16358 0.00008 -0.04652 -0.07761 112 3S -0.00003 0.77682 0.00021 0.56227 0.14376 113 3PX 0.00000 0.81108 0.00012 1.06138 0.33965 114 3PY -0.00701 0.00031 -0.25590 0.00020 0.00004 115 3PZ 0.00008 -0.35839 -0.00016 0.13603 0.27209 116 4XX 0.00000 -0.02731 -0.00001 0.00529 0.01894 117 4YY 0.00000 0.04092 0.00002 0.01631 0.01109 118 4ZZ 0.00000 -0.00172 0.00000 -0.02060 -0.01367 119 4XY -0.00517 0.00000 -0.01082 0.00000 0.00000 120 4XZ 0.00000 0.00233 -0.00001 0.03194 0.00196 121 4YZ 0.00291 0.00000 -0.00304 0.00000 0.00001 122 16 H 1S 0.00002 -0.00252 -0.00005 0.19721 0.08024 123 2S 0.00002 0.02733 -0.00002 0.20375 0.12786 124 17 H 1S -0.00001 0.03607 0.00001 -0.06189 -0.02965 125 2S -0.00003 0.02051 0.00002 -0.03624 -0.12334 126 18 O 1S 0.00431 0.01239 0.00557 -0.00026 -0.00861 127 2S -0.03213 -0.00219 -0.01297 0.08491 0.06228 128 2PX -0.06332 -0.10441 -0.05503 -0.05979 -0.02801 129 2PY 0.01035 0.06613 0.01698 0.04706 0.10932 130 2PZ 0.00574 0.02802 0.03820 -0.08024 -0.14353 131 3S 0.00766 -0.31745 -0.07913 -0.41189 -0.20983 132 3PX -0.03930 0.07198 -0.01402 -0.03385 -0.02318 133 3PY 0.00049 -0.28063 -0.00128 -0.14217 -0.05496 134 3PZ 0.02359 0.03022 0.01579 -0.09140 -0.03175 135 4XX -0.00494 0.03484 -0.00565 0.01420 -0.00663 136 4YY -0.01062 -0.06146 -0.00718 -0.01549 -0.00578 137 4ZZ -0.00236 0.03796 0.01305 0.04761 0.01192 138 4XY 0.00460 0.02822 0.02221 0.02601 0.00351 139 4XZ 0.00106 0.00410 -0.00738 0.01172 0.03733 140 4YZ -0.00453 -0.01167 -0.01164 -0.00595 0.00326 141 19 O 1S -0.00431 0.01240 -0.00556 -0.00026 -0.00861 142 2S 0.03217 -0.00216 0.01295 0.08490 0.06228 143 2PX 0.06334 -0.10441 0.05496 -0.05978 -0.02803 144 2PY 0.01036 -0.06616 0.01694 -0.04709 -0.10929 145 2PZ -0.00577 0.02800 -0.03813 -0.08031 -0.14352 146 3S -0.00763 -0.31773 0.07908 -0.41184 -0.20973 147 3PX 0.03930 0.07207 0.01410 -0.03364 -0.02311 148 3PY 0.00044 0.28071 -0.00113 0.14218 0.05497 149 3PZ -0.02363 0.03022 -0.01575 -0.09144 -0.03182 150 4XX 0.00494 0.03483 0.00569 0.01419 -0.00662 151 4YY 0.01062 -0.06145 0.00713 -0.01550 -0.00578 152 4ZZ 0.00236 0.03798 -0.01303 0.04761 0.01192 153 4XY 0.00460 -0.02825 0.02219 -0.02603 -0.00352 154 4XZ -0.00106 0.00410 0.00738 0.01173 0.03731 155 4YZ -0.00453 0.01167 -0.01163 0.00594 -0.00326 156 20 C 1S 0.01374 -0.00814 0.01265 0.00986 0.01873 157 2S -0.03209 -0.19197 -0.08245 0.04570 -0.10564 158 2PX 0.05429 -0.08914 0.13661 -0.15303 0.04667 159 2PY -0.01517 0.31215 -0.03301 -0.03250 -0.15504 160 2PZ -0.00718 0.19950 -0.02994 -0.18395 -0.25127 161 3S -0.22184 0.04036 0.02823 -0.00076 0.07828 162 3PX -0.07279 0.10075 -0.13430 0.26872 -0.00635 163 3PY 0.00507 -0.39998 -0.15596 0.11777 0.13885 164 3PZ 0.00631 -0.28628 0.04597 0.14191 0.28005 165 4XX -0.00093 0.01307 -0.01044 0.01254 -0.01140 166 4YY -0.00051 -0.06761 -0.00208 0.00047 -0.00392 167 4ZZ 0.00005 0.00999 0.00935 0.00676 0.01966 168 4XY -0.00125 -0.00022 -0.00384 0.00750 -0.01784 169 4XZ -0.00356 0.03391 -0.00248 -0.01448 -0.01265 170 4YZ 0.00073 -0.00281 0.00340 -0.01021 0.00185 171 21 H 1S 0.02030 -0.12544 0.04229 0.08168 0.11494 172 2S 0.14679 0.00096 0.22679 -0.14822 0.09045 173 22 C 1S -0.01374 -0.00813 -0.01267 0.00983 0.01874 174 2S 0.03211 -0.19204 0.08227 0.04574 -0.10565 175 2PX -0.05427 -0.08915 -0.13661 -0.15309 0.04678 176 2PY -0.01514 -0.31212 -0.03335 0.03253 0.15506 177 2PZ 0.00708 0.19951 0.03020 -0.18399 -0.25130 178 3S 0.22180 0.04018 -0.02826 -0.00019 0.07830 179 3PX 0.07282 0.10080 0.13429 0.26853 -0.00674 180 3PY 0.00505 0.39982 -0.15547 -0.11747 -0.13890 181 3PZ -0.00624 -0.28638 -0.04631 0.14219 0.28015 182 4XX 0.00092 0.01305 0.01044 0.01254 -0.01138 183 4YY 0.00052 -0.06762 0.00202 0.00047 -0.00392 184 4ZZ -0.00005 0.01000 -0.00933 0.00676 0.01966 185 4XY -0.00124 0.00023 -0.00383 -0.00750 0.01783 186 4XZ 0.00356 0.03393 0.00252 -0.01448 -0.01265 187 4YZ 0.00073 0.00280 0.00340 0.01021 -0.00185 188 23 H 1S -0.02024 -0.12547 -0.04244 0.08167 0.11493 189 2S -0.14681 0.00107 -0.22673 -0.14815 0.09047 71 72 73 74 75 V V V V V Eigenvalues -- 0.53041 0.53411 0.54683 0.57017 0.57365 1 1 C 1S 0.00182 0.00640 0.01237 0.03623 -0.00189 2 2S 0.08215 0.08037 -0.01308 -0.00530 -0.09638 3 2PX 0.14733 -0.04239 -0.06972 0.05103 -0.06583 4 2PY 0.00083 0.05715 -0.00170 -0.18361 0.07602 5 2PZ 0.09211 -0.06548 -0.01917 0.08066 -0.33020 6 3S 0.22393 -0.11391 -0.40066 0.12241 -0.98686 7 3PX -0.20463 0.20597 0.15663 -0.10531 0.16685 8 3PY 0.25353 -0.02809 -0.21143 0.21980 -0.74779 9 3PZ -0.09947 0.20516 -0.23140 -0.34081 0.27284 10 4XX 0.01060 0.00343 -0.00585 -0.03067 0.03510 11 4YY -0.03745 0.00009 0.00461 0.05796 -0.03433 12 4ZZ 0.04558 0.02358 0.00107 0.01565 -0.03993 13 4XY 0.02719 0.00445 -0.01741 0.03784 -0.04098 14 4XZ -0.03812 -0.01294 0.00017 -0.04590 0.04320 15 4YZ -0.00367 -0.02368 0.00347 0.01377 0.00829 16 2 H 1S -0.12425 -0.02823 0.01477 0.33767 -0.17948 17 2S 0.21046 0.08981 -0.04644 -0.05249 -0.22141 18 3 C 1S -0.00564 0.00199 -0.00158 -0.01614 -0.03647 19 2S 0.24063 0.12008 0.02479 0.08107 -0.12748 20 2PX 0.24247 0.12653 -0.08514 0.17297 -0.16632 21 2PY 0.09166 0.12642 -0.01581 -0.25039 0.29910 22 2PZ -0.05657 0.02622 -0.08678 -0.04481 0.04125 23 3S -0.30115 -0.10651 0.15473 -0.03405 0.75101 24 3PX -0.16695 -0.13473 0.20827 -0.08705 0.26191 25 3PY -0.12959 -0.17908 -0.16478 0.26644 -0.29129 26 3PZ 0.14528 -0.02277 -0.23868 -0.02261 -0.61169 27 4XX -0.00140 -0.00624 0.00006 0.00764 0.02763 28 4YY 0.04616 0.03427 0.00230 -0.01845 -0.06992 29 4ZZ -0.01635 0.00040 0.00636 0.00428 -0.01067 30 4XY 0.00380 0.00183 0.00230 0.02932 0.00354 31 4XZ 0.00867 0.01229 0.00539 -0.01520 0.02862 32 4YZ 0.03570 0.00746 0.00000 -0.03007 -0.00753 33 4 C 1S -0.00563 0.00198 0.00159 -0.01614 0.03647 34 2S 0.24062 0.12012 -0.02494 0.08099 0.12737 35 2PX 0.24253 0.12657 0.08473 0.17280 0.16658 36 2PY -0.09169 -0.12643 -0.01585 0.25022 0.29920 37 2PZ -0.05649 0.02623 0.08680 -0.04486 -0.04123 38 3S -0.30159 -0.10634 -0.15446 -0.03378 -0.75130 39 3PX -0.16713 -0.13461 -0.20798 -0.08690 -0.26209 40 3PY 0.12944 0.17906 -0.16468 -0.26641 -0.29125 41 3PZ 0.14572 -0.02295 0.23854 -0.02267 0.61187 42 4XX -0.00141 -0.00623 -0.00006 0.00764 -0.02764 43 4YY 0.04616 0.03427 -0.00232 -0.01845 0.06989 44 4ZZ -0.01634 0.00040 -0.00634 0.00427 0.01066 45 4XY -0.00379 -0.00182 0.00231 -0.02934 0.00352 46 4XZ 0.00866 0.01228 -0.00541 -0.01517 -0.02860 47 4YZ -0.03572 -0.00747 0.00002 0.03008 -0.00751 48 5 C 1S 0.00180 0.00641 -0.01238 0.03623 0.00189 49 2S 0.08218 0.08036 0.01305 -0.00535 0.09622 50 2PX 0.14741 -0.04228 0.06965 0.05089 0.06590 51 2PY -0.00083 -0.05713 -0.00183 0.18354 0.07637 52 2PZ 0.09215 -0.06543 0.01908 0.08049 0.33014 53 3S 0.22456 -0.11401 0.40033 0.12207 0.98731 54 3PX -0.20488 0.20573 -0.15647 -0.10516 -0.16718 55 3PY -0.25392 0.02824 -0.21082 -0.21952 -0.74858 56 3PZ -0.09908 0.20491 0.23161 -0.34049 -0.27244 57 4XX 0.01059 0.00343 0.00586 -0.03067 -0.03514 58 4YY -0.03744 0.00010 -0.00460 0.05794 0.03438 59 4ZZ 0.04558 0.02357 -0.00111 0.01564 0.03991 60 4XY -0.02722 -0.00446 -0.01739 -0.03782 -0.04097 61 4XZ -0.03811 -0.01295 -0.00013 -0.04586 -0.04319 62 4YZ 0.00371 0.02368 0.00348 -0.01377 0.00830 63 6 H 1S -0.12424 -0.02820 -0.01479 0.33755 0.17965 64 2S 0.21060 0.08972 0.04620 -0.05259 0.22155 65 7 C 1S -0.00372 -0.00175 -0.00776 -0.00967 0.00365 66 2S 0.16905 0.03744 0.02037 0.09817 -0.18360 67 2PX -0.24016 0.03427 0.04999 -0.27613 0.23628 68 2PY 0.06797 -0.12032 0.04387 -0.26260 -0.02326 69 2PZ 0.31622 0.21553 -0.03924 0.08075 -0.24399 70 3S -0.22591 -0.07121 0.06330 -0.35905 0.84420 71 3PX 0.27775 -0.08020 -0.11543 0.36339 -0.57238 72 3PY -0.08995 0.17325 0.08192 0.35876 0.36779 73 3PZ -0.34703 -0.29546 0.08875 -0.02504 0.63961 74 4XX 0.00594 0.04766 0.01010 0.00007 -0.01473 75 4YY 0.03993 -0.01695 -0.00317 -0.02773 0.00238 76 4ZZ -0.01980 -0.02362 -0.00545 0.01838 0.00924 77 4XY 0.00555 -0.01682 0.00020 -0.01246 0.00695 78 4XZ -0.02068 0.00021 0.00986 0.00231 -0.00236 79 4YZ -0.01696 -0.03138 0.00036 0.03903 -0.00752 80 8 H 1S -0.14593 -0.15798 -0.01558 0.11124 0.09412 81 2S 0.08341 0.04391 -0.01418 0.02264 0.12912 82 9 H 1S -0.01764 0.14801 0.02514 0.01415 -0.05044 83 2S 0.03849 -0.08097 -0.01900 -0.02935 0.08262 84 10 C 1S -0.00372 -0.00175 0.00776 -0.00968 -0.00364 85 2S 0.16907 0.03746 -0.02053 0.09816 0.18363 86 2PX -0.24012 0.03424 -0.04970 -0.27594 -0.23636 87 2PY -0.06780 0.12047 0.04409 0.26249 -0.02344 88 2PZ 0.31639 0.21548 0.03890 0.08061 0.24415 89 3S -0.22609 -0.07112 -0.06310 -0.35890 -0.84403 90 3PX 0.27782 -0.08018 0.11503 0.36309 0.57248 91 3PY 0.09000 -0.17348 0.08154 -0.35866 0.36812 92 3PZ -0.34731 -0.29527 -0.08842 -0.02469 -0.64006 93 4XX 0.00591 0.04765 -0.01010 0.00008 0.01470 94 4YY 0.03994 -0.01692 0.00310 -0.02777 -0.00232 95 4ZZ -0.01978 -0.02364 0.00548 0.01842 -0.00925 96 4XY -0.00555 0.01682 0.00018 0.01247 0.00699 97 4XZ -0.02069 0.00018 -0.00983 0.00232 0.00232 98 4YZ 0.01693 0.03138 0.00037 -0.03901 -0.00756 99 11 H 1S -0.14588 -0.15798 0.01569 0.11128 -0.09410 100 2S 0.08340 0.04391 0.01413 0.02274 -0.12925 101 12 H 1S -0.01773 0.14799 -0.02509 0.01413 0.05039 102 2S 0.03849 -0.08093 0.01901 -0.02944 -0.08266 103 13 H 1S -0.12803 -0.05356 0.01344 0.12750 -0.16208 104 2S 0.09608 0.02626 0.10858 -0.04062 0.09919 105 14 H 1S -0.12801 -0.05356 -0.01334 0.12746 0.16217 106 2S 0.09594 0.02637 -0.10860 -0.04061 -0.09928 107 15 C 1S 0.01477 -0.02375 -0.00001 -0.00488 -0.00001 108 2S -0.12811 0.14524 0.00013 0.04263 0.00010 109 2PX -0.25213 0.23434 0.00012 -0.00945 0.00018 110 2PY -0.00032 0.00004 -0.84185 -0.00024 -0.01974 111 2PZ 0.11889 -0.27315 0.00000 -0.17864 -0.00021 112 3S 0.19899 -0.25637 -0.00017 -0.05982 -0.00015 113 3PX 0.42841 -0.21459 0.00002 -0.01935 -0.00067 114 3PY 0.00059 -0.00006 1.45708 0.00039 0.06895 115 3PZ -0.20442 0.57012 -0.00017 0.50291 0.00066 116 4XX -0.00476 0.01347 0.00000 0.00463 0.00001 117 4YY 0.03154 -0.02825 -0.00002 -0.01604 -0.00003 118 4ZZ 0.00019 -0.02570 0.00001 -0.00238 -0.00001 119 4XY 0.00002 0.00001 0.07802 0.00002 -0.00728 120 4XZ -0.00647 0.03325 0.00002 0.01473 -0.00001 121 4YZ -0.00001 -0.00001 -0.03730 -0.00001 0.01229 122 16 H 1S 0.01029 0.13741 0.00003 0.04853 -0.00010 123 2S 0.06589 0.09254 -0.00004 0.11428 -0.00003 124 17 H 1S 0.04536 -0.16930 0.00005 -0.05856 -0.00011 125 2S 0.04761 -0.08215 0.00016 -0.22650 -0.00038 126 18 O 1S -0.00684 0.00078 0.01248 -0.00456 0.00378 127 2S 0.08005 -0.16971 -0.09226 -0.00835 -0.00557 128 2PX -0.01597 -0.07256 0.00407 -0.00794 0.01596 129 2PY 0.15980 -0.18257 -0.28465 -0.08665 0.04979 130 2PZ -0.04343 -0.03363 0.05238 -0.04930 -0.06447 131 3S -0.26505 0.62520 0.39560 0.15561 -0.27046 132 3PX 0.03653 0.03185 -0.30862 0.04026 -0.14020 133 3PY -0.07358 0.20192 0.03557 0.04246 -0.05906 134 3PZ 0.04970 -0.15983 0.11006 -0.07108 0.05624 135 4XX 0.01491 -0.04571 0.02724 0.00300 -0.02931 136 4YY -0.01480 -0.00485 0.00373 0.00238 0.00242 137 4ZZ 0.01606 -0.05297 -0.02125 -0.01113 0.00322 138 4XY 0.00090 0.00521 -0.06195 0.00505 -0.01651 139 4XZ 0.02732 -0.04388 -0.04619 -0.00008 0.02625 140 4YZ 0.00167 -0.00884 0.01956 0.00625 -0.00077 141 19 O 1S -0.00684 0.00078 -0.01247 -0.00457 -0.00378 142 2S 0.08012 -0.16971 0.09222 -0.00830 0.00545 143 2PX -0.01598 -0.07250 -0.00403 -0.00799 -0.01589 144 2PY -0.16000 0.18255 -0.28457 0.08653 0.04994 145 2PZ -0.04347 -0.03364 -0.05231 -0.04933 0.06436 146 3S -0.26525 0.62495 -0.39558 0.15545 0.27093 147 3PX 0.03685 0.03177 0.30861 0.04037 0.14016 148 3PY 0.07359 -0.20183 0.03557 -0.04246 -0.05915 149 3PZ 0.04959 -0.15974 -0.11006 -0.07119 -0.05627 150 4XX 0.01490 -0.04573 -0.02723 0.00298 0.02927 151 4YY -0.01479 -0.00485 -0.00369 0.00237 -0.00241 152 4ZZ 0.01607 -0.05297 0.02126 -0.01111 -0.00327 153 4XY -0.00095 -0.00520 -0.06193 -0.00509 -0.01649 154 4XZ 0.02734 -0.04384 0.04615 -0.00007 -0.02624 155 4YZ -0.00166 0.00884 0.01954 -0.00623 -0.00079 156 20 C 1S 0.01561 -0.00735 0.05308 0.00443 0.01015 157 2S 0.06336 0.23109 -0.12346 0.14740 0.21231 158 2PX 0.21034 -0.38957 0.16935 0.11871 0.05123 159 2PY -0.15261 -0.00978 0.03914 0.07929 0.12223 160 2PZ 0.00122 -0.07384 -0.09127 0.01529 0.24510 161 3S 0.00892 -0.29931 -1.13737 -0.44999 -0.77829 162 3PX -0.16689 0.49291 0.11967 -0.18189 0.01571 163 3PY 0.29051 -0.00612 0.91203 -0.28385 0.03846 164 3PZ -0.11922 0.05477 -0.34793 -0.00782 -0.69098 165 4XX 0.00587 -0.01553 0.01096 -0.02034 -0.00936 166 4YY 0.01916 0.03911 -0.00175 0.01232 0.02742 167 4ZZ 0.00676 -0.00920 0.00144 0.03423 0.00812 168 4XY -0.01440 0.04172 0.01514 -0.02007 0.00516 169 4XZ -0.01462 -0.00764 -0.02099 -0.00392 0.00571 170 4YZ 0.01261 -0.03252 -0.01287 -0.03677 0.00158 171 21 H 1S -0.02037 0.11922 0.06591 0.15086 0.02227 172 2S -0.14249 -0.07723 -0.44085 0.11681 -0.13731 173 22 C 1S 0.01557 -0.00734 -0.05308 0.00440 -0.01017 174 2S 0.06337 0.23111 0.12346 0.14753 -0.21252 175 2PX 0.21022 -0.38981 -0.16957 0.11890 -0.05095 176 2PY 0.15266 0.00957 0.03925 -0.07915 0.12193 177 2PZ 0.00124 -0.07394 0.09130 0.01545 -0.24525 178 3S 0.01009 -0.29980 1.13755 -0.44957 0.77806 179 3PX -0.16703 0.49355 -0.11940 -0.18256 -0.01643 180 3PY -0.28980 0.00579 0.91176 0.28433 0.03933 181 3PZ -0.11875 0.05473 0.34790 -0.00799 0.69130 182 4XX 0.00586 -0.01555 -0.01096 -0.02032 0.00932 183 4YY 0.01916 0.03914 0.00177 0.01231 -0.02748 184 4ZZ 0.00675 -0.00922 -0.00148 0.03424 -0.00807 185 4XY 0.01441 -0.04171 0.01513 0.02007 0.00521 186 4XZ -0.01460 -0.00763 0.02099 -0.00392 -0.00568 187 4YZ -0.01262 0.03253 -0.01289 0.03676 0.00158 188 23 H 1S -0.02040 0.11922 -0.06605 0.15078 -0.02223 189 2S -0.14215 -0.07751 0.44087 0.11712 0.13786 76 77 78 79 80 V V V V V Eigenvalues -- 0.58249 0.58292 0.60597 0.62645 0.64668 1 1 C 1S 0.00892 -0.00927 0.02908 -0.02169 0.02630 2 2S 0.08520 0.05766 -0.18624 -0.03483 -0.02389 3 2PX -0.02707 -0.31462 0.00977 -0.32416 0.17000 4 2PY 0.08418 0.13250 -0.06475 -0.14511 -0.05256 5 2PZ 0.07078 0.07127 -0.13890 -0.12581 -0.36220 6 3S -0.15784 0.30004 0.35849 0.46941 0.01156 7 3PX 0.07376 0.28601 -0.07170 0.31001 -0.15403 8 3PY -0.26360 0.03573 0.04289 0.97371 0.04370 9 3PZ -0.24290 0.53891 -0.00883 0.40610 0.12384 10 4XX -0.00085 -0.00089 0.00583 -0.01252 -0.01637 11 4YY 0.00422 0.01013 -0.03164 0.02123 0.03420 12 4ZZ 0.01253 -0.00555 0.03949 -0.02512 0.01698 13 4XY 0.02287 -0.02057 -0.02105 -0.01566 0.01089 14 4XZ -0.01225 0.00576 -0.05174 -0.02295 -0.04419 15 4YZ -0.00248 -0.01000 0.01166 -0.02275 0.01010 16 2 H 1S 0.04954 -0.01752 -0.06015 0.04100 0.15374 17 2S -0.08939 0.05230 0.08309 0.42053 -0.05216 18 3 C 1S 0.00565 0.03423 -0.03173 0.01265 -0.05546 19 2S 0.12961 -0.03383 -0.25536 0.05691 0.18079 20 2PX -0.27809 -0.22466 -0.28201 -0.07758 0.04386 21 2PY 0.05219 0.00497 -0.17031 0.15610 0.20101 22 2PZ -0.11091 -0.03219 -0.37521 0.06255 -0.11234 23 3S 0.08594 -0.46067 0.36794 -0.53633 -0.25848 24 3PX 0.24730 0.02299 0.26719 -0.01733 0.05752 25 3PY -0.07724 0.24456 0.10804 -0.23233 -0.45521 26 3PZ -0.01530 0.70383 0.43454 0.23745 -0.19069 27 4XX -0.00718 -0.01971 0.00896 -0.02718 0.03744 28 4YY 0.02010 0.00672 -0.04866 0.03030 -0.04947 29 4ZZ 0.01909 0.03030 -0.06212 0.00616 -0.02545 30 4XY -0.00814 0.00552 -0.03206 0.00824 0.00423 31 4XZ -0.02572 0.00218 0.07267 0.02849 0.02728 32 4YZ 0.00020 0.00215 -0.00733 -0.02143 -0.01831 33 4 C 1S 0.00594 -0.03421 -0.03173 0.01268 0.05545 34 2S 0.12947 0.03456 -0.25532 0.05682 -0.18079 35 2PX -0.27957 0.22278 -0.28206 -0.07775 -0.04373 36 2PY -0.05186 0.00484 0.17023 -0.15613 0.20109 37 2PZ -0.11118 0.03138 -0.37532 0.06264 0.11229 38 3S 0.08203 0.46141 0.36785 -0.53626 0.25879 39 3PX 0.24733 -0.02129 0.26723 -0.01723 -0.05756 40 3PY 0.07519 0.24465 -0.10789 0.23202 -0.45524 41 3PZ -0.00987 -0.70397 0.43473 0.23781 0.19062 42 4XX -0.00736 0.01968 0.00898 -0.02719 -0.03744 43 4YY 0.02023 -0.00664 -0.04867 0.03031 0.04945 44 4ZZ 0.01932 -0.03019 -0.06213 0.00617 0.02547 45 4XY 0.00811 0.00556 0.03207 -0.00822 0.00424 46 4XZ -0.02574 -0.00235 0.07267 0.02849 -0.02728 47 4YZ -0.00022 0.00217 0.00731 0.02140 -0.01834 48 5 C 1S 0.00886 0.00935 0.02909 -0.02171 -0.02629 49 2S 0.08566 -0.05720 -0.18625 -0.03480 0.02397 50 2PX -0.02926 0.31440 0.00972 -0.32420 -0.16975 51 2PY -0.08501 0.13203 0.06474 0.14508 -0.05262 52 2PZ 0.07170 -0.07088 -0.13891 -0.12561 0.36229 53 3S -0.15482 -0.30093 0.35860 0.46940 -0.01198 54 3PX 0.07565 -0.28557 -0.07154 0.30988 0.15368 55 3PY 0.26256 0.03726 -0.04294 -0.97347 0.04432 56 3PZ -0.23965 -0.54068 -0.00885 0.40664 -0.12410 57 4XX -0.00091 0.00086 0.00582 -0.01250 0.01640 58 4YY 0.00432 -0.01006 -0.03165 0.02120 -0.03422 59 4ZZ 0.01254 0.00564 0.03951 -0.02515 -0.01697 60 4XY -0.02276 -0.02075 0.02104 0.01568 0.01089 61 4XZ -0.01224 -0.00587 -0.05175 -0.02292 0.04420 62 4YZ 0.00257 -0.00999 -0.01164 0.02274 0.01009 63 6 H 1S 0.04957 0.01810 -0.06014 0.04087 -0.15381 64 2S -0.08879 -0.05296 0.08310 0.42047 0.05193 65 7 C 1S -0.00587 -0.00320 -0.01172 0.00304 0.02000 66 2S 0.00891 0.03729 0.07001 0.06136 -0.05908 67 2PX -0.01187 0.09680 -0.13852 -0.11860 -0.17764 68 2PY -0.27894 0.02631 -0.09685 0.27458 -0.27655 69 2PZ -0.03290 -0.05769 0.14592 0.15839 0.13693 70 3S -0.24715 -0.11956 -0.03665 0.09630 0.38058 71 3PX 0.02177 -0.28195 0.27187 0.31635 0.48838 72 3PY 0.50059 -0.34182 0.07027 -0.64331 0.56002 73 3PZ 0.09912 0.11679 -0.24095 -0.47765 -0.39450 74 4XX 0.01859 0.01560 0.00731 -0.02496 0.00749 75 4YY -0.05384 -0.00815 0.01427 0.06545 0.03101 76 4ZZ 0.01854 -0.00031 -0.01550 -0.01611 -0.01498 77 4XY 0.01118 -0.00924 0.01495 -0.03493 0.00996 78 4XZ 0.01933 0.01854 -0.00465 -0.02933 -0.03332 79 4YZ -0.00126 0.00670 -0.01441 0.03395 -0.00651 80 8 H 1S 0.05016 0.00936 -0.15018 -0.03703 -0.02385 81 2S 0.05652 -0.08809 -0.01942 -0.23095 0.03221 82 9 H 1S 0.04351 0.01075 -0.09631 -0.10369 0.02476 83 2S -0.00583 -0.09283 -0.08775 -0.14019 -0.04375 84 10 C 1S -0.00590 0.00316 -0.01173 0.00304 -0.02001 85 2S 0.00941 -0.03722 0.07005 0.06127 0.05906 86 2PX -0.01145 -0.09702 -0.13853 -0.11836 0.17767 87 2PY 0.27860 0.02842 0.09687 -0.27448 -0.27655 88 2PZ -0.03325 0.05748 0.14590 0.15845 -0.13698 89 3S -0.24897 0.11767 -0.03674 0.09660 -0.38045 90 3PX 0.02041 0.28230 0.27180 0.31562 -0.48850 91 3PY -0.49762 -0.34551 -0.07042 0.64310 0.55999 92 3PZ 0.09959 -0.11598 -0.24107 -0.47746 0.39471 93 4XX 0.01873 -0.01550 0.00731 -0.02498 -0.00747 94 4YY -0.05391 0.00776 0.01428 0.06542 -0.03103 95 4ZZ 0.01852 0.00046 -0.01551 -0.01607 0.01499 96 4XY -0.01110 -0.00929 -0.01495 0.03492 0.00992 97 4XZ 0.01948 -0.01840 -0.00464 -0.02932 0.03333 98 4YZ 0.00124 0.00668 0.01440 -0.03400 -0.00648 99 11 H 1S 0.05012 -0.00895 -0.15019 -0.03696 0.02391 100 2S 0.05568 0.08854 -0.01945 -0.23076 -0.03211 101 12 H 1S 0.04366 -0.01046 -0.09631 -0.10367 -0.02484 102 2S -0.00661 0.09275 -0.08770 -0.14011 0.04389 103 13 H 1S 0.05364 0.07906 -0.31625 0.09190 -0.17411 104 2S 0.01741 -0.21879 -0.00291 -0.11501 0.10993 105 14 H 1S 0.05441 -0.07865 -0.31627 0.09195 0.17401 106 2S 0.01583 0.21883 -0.00296 -0.11514 -0.10979 107 15 C 1S 0.01339 0.00006 -0.00393 0.00911 -0.00001 108 2S -0.13395 -0.00055 0.01474 -0.00599 0.00000 109 2PX -0.31980 -0.00122 0.04694 -0.11438 0.00007 110 2PY -0.00080 0.28187 -0.00003 -0.00011 0.00413 111 2PZ 0.28007 0.00107 -0.03444 0.08442 -0.00004 112 3S 0.20431 0.00080 0.07412 -0.04490 0.00006 113 3PX 1.23044 0.00438 -0.08582 0.44205 -0.00026 114 3PY 0.00133 -0.46367 0.00004 0.00018 -0.04111 115 3PZ -0.95350 -0.00350 0.09756 -0.31116 0.00015 116 4XX -0.02723 -0.00010 -0.00286 -0.01225 0.00000 117 4YY 0.03111 0.00012 0.00298 -0.02449 0.00000 118 4ZZ 0.03339 0.00013 -0.00042 0.05075 -0.00001 119 4XY -0.00003 -0.00163 0.00000 0.00002 0.00912 120 4XZ 0.03158 0.00009 -0.00662 0.01387 -0.00001 121 4YZ 0.00009 -0.02014 0.00000 -0.00001 0.00019 122 16 H 1S 0.20361 0.00065 -0.03740 0.10426 -0.00008 123 2S 0.10935 0.00039 0.00859 0.05209 -0.00002 124 17 H 1S 0.23735 0.00091 -0.02157 0.21991 -0.00008 125 2S 0.56480 0.00198 -0.08100 0.10700 -0.00010 126 18 O 1S -0.00070 -0.00089 0.00392 -0.00280 -0.00559 127 2S 0.14446 0.07580 -0.02417 0.12861 0.01183 128 2PX -0.02922 -0.06684 -0.01764 0.02358 -0.08603 129 2PY 0.05442 -0.03340 -0.03974 -0.12471 -0.05802 130 2PZ 0.11899 0.08403 0.00203 0.03878 -0.05793 131 3S -0.41936 0.11996 0.05900 -0.22964 0.23297 132 3PX 0.02789 0.06904 0.02950 -0.00903 0.13493 133 3PY -0.09438 0.04870 -0.06800 -0.04129 0.00772 134 3PZ -0.04538 -0.16718 -0.01205 -0.04073 -0.02850 135 4XX 0.04421 0.04148 0.00667 0.04048 0.03513 136 4YY 0.01078 0.01305 -0.00891 0.03627 -0.01875 137 4ZZ 0.05712 0.04109 -0.00433 0.04199 -0.00244 138 4XY 0.02344 0.03600 0.00070 0.02320 0.00374 139 4XZ -0.02196 -0.05869 -0.01145 -0.00163 -0.02440 140 4YZ -0.01660 -0.02160 -0.00409 -0.00720 -0.00299 141 19 O 1S -0.00071 0.00088 0.00392 -0.00280 0.00559 142 2S 0.14498 -0.07465 -0.02413 0.12866 -0.01195 143 2PX -0.02965 0.06668 -0.01763 0.02362 0.08603 144 2PY -0.05399 -0.03388 0.03972 0.12457 -0.05801 145 2PZ 0.11967 -0.08322 0.00202 0.03879 0.05789 146 3S -0.41799 -0.12331 0.05873 -0.22996 -0.23262 147 3PX 0.02842 -0.06886 0.02942 -0.00905 -0.13485 148 3PY 0.09395 0.04945 0.06805 0.04132 0.00766 149 3PZ -0.04656 0.16692 -0.01201 -0.04077 0.02852 150 4XX 0.04455 -0.04113 0.00667 0.04045 -0.03515 151 4YY 0.01089 -0.01296 -0.00890 0.03629 0.01872 152 4ZZ 0.05740 -0.04067 -0.00431 0.04201 0.00239 153 4XY -0.02368 0.03582 -0.00069 -0.02321 0.00375 154 4XZ -0.02243 0.05858 -0.01144 -0.00161 0.02439 155 4YZ 0.01674 -0.02148 0.00409 0.00720 -0.00299 156 20 C 1S 0.01715 -0.01927 -0.01706 0.00680 -0.02230 157 2S 0.29024 -0.05843 -0.03845 0.11539 -0.01582 158 2PX -0.15396 0.40941 -0.01954 0.05581 0.07505 159 2PY -0.17013 -0.32220 0.18697 0.12282 -0.33181 160 2PZ 0.13934 -0.13172 0.03309 0.06749 -0.14268 161 3S -0.16105 0.37668 -0.12901 -0.36448 -0.14435 162 3PX 0.44552 -1.04994 0.00346 0.00405 -0.25012 163 3PY 0.46815 0.06605 -0.39716 -0.31299 0.76151 164 3PZ -0.25083 0.11123 0.04114 0.04650 0.13348 165 4XX 0.01761 0.03021 -0.01017 -0.01019 0.04523 166 4YY 0.04873 -0.05322 -0.02620 -0.00999 -0.06453 167 4ZZ -0.02185 0.02933 -0.00097 0.03992 0.00357 168 4XY 0.03357 0.00090 0.00222 0.00513 0.00138 169 4XZ -0.02812 -0.00456 0.00234 -0.01020 0.00388 170 4YZ -0.02366 0.01266 0.00915 -0.05939 0.00985 171 21 H 1S 0.08015 -0.11241 -0.04663 0.29994 -0.19584 172 2S -0.34590 0.08320 0.19260 0.04768 -0.13935 173 22 C 1S 0.01702 0.01941 -0.01706 0.00679 0.02229 174 2S 0.28956 0.06038 -0.03841 0.11547 0.01576 175 2PX -0.15111 -0.41023 -0.01956 0.05577 -0.07508 176 2PY 0.17241 -0.32094 -0.18691 -0.12292 -0.33188 177 2PZ 0.13802 0.13253 0.03318 0.06775 0.14270 178 3S -0.15809 -0.37777 -0.12938 -0.36405 0.14431 179 3PX 0.43815 1.05270 0.00364 0.00398 0.25011 180 3PY -0.46893 0.06276 0.39691 0.31380 0.76167 181 3PZ -0.24923 -0.11273 0.04064 0.04618 -0.13359 182 4XX 0.01784 -0.03008 -0.01017 -0.01022 -0.04522 183 4YY 0.04834 0.05356 -0.02622 -0.00996 0.06452 184 4ZZ -0.02165 -0.02946 -0.00096 0.03993 -0.00359 185 4XY -0.03358 0.00068 -0.00222 -0.00513 0.00137 186 4XZ -0.02817 0.00434 0.00235 -0.01020 -0.00388 187 4YZ 0.02358 0.01283 -0.00916 0.05939 0.00981 188 23 H 1S 0.07943 0.11317 -0.04667 0.30007 0.19567 189 2S -0.34542 -0.08567 0.19241 0.04789 0.13944 81 82 83 84 85 V V V V V Eigenvalues -- 0.65171 0.68028 0.69176 0.72548 0.73815 1 1 C 1S 0.01398 0.00843 0.01429 0.00263 -0.00060 2 2S -0.21849 -0.01755 -0.19795 -0.20498 -0.02613 3 2PX -0.26826 0.02126 0.00023 -0.60120 -0.31973 4 2PY -0.18279 0.00743 -0.30006 0.00463 0.13135 5 2PZ -0.06300 0.03467 0.04324 0.05537 -0.20355 6 3S 0.74007 0.24385 0.43022 0.65696 -0.46585 7 3PX 0.39126 -0.13860 0.38488 1.28365 0.57671 8 3PY 0.61096 0.01729 0.67442 -0.02729 -0.44532 9 3PZ -0.24672 -0.38540 0.09325 -0.44594 -0.10109 10 4XX -0.00163 -0.01037 -0.01113 0.01101 -0.01417 11 4YY 0.01558 0.00525 0.03445 -0.03787 0.00753 12 4ZZ -0.01440 0.00480 -0.01710 0.00589 -0.01533 13 4XY -0.00391 -0.02114 -0.01551 -0.00186 -0.02189 14 4XZ -0.03870 -0.02206 0.00296 -0.00526 0.01398 15 4YZ -0.01260 0.02804 -0.00587 -0.01374 0.01522 16 2 H 1S 0.00797 0.11809 0.09500 -0.08252 0.11910 17 2S 0.08404 -0.02827 0.18102 0.03282 -0.15516 18 3 C 1S -0.02707 0.01104 0.00306 0.00261 0.01282 19 2S 0.03192 0.07465 -0.11105 0.06395 -0.01148 20 2PX -0.20960 -0.42524 -0.03921 0.10104 0.28286 21 2PY 0.11668 -0.02754 -0.03266 0.01857 -0.22122 22 2PZ -0.17574 -0.32686 -0.09954 0.03106 0.05315 23 3S -0.27766 -0.34003 -0.06850 0.21031 0.31237 24 3PX 0.34102 0.67906 -0.04622 -0.30889 -0.49913 25 3PY -0.37538 -0.37665 -0.06238 -0.11403 0.00526 26 3PZ 0.24938 0.65725 0.30887 -0.15530 -0.61303 27 4XX 0.00580 -0.00643 0.00541 -0.00329 -0.00989 28 4YY -0.02393 -0.00065 -0.01212 0.01483 0.02903 29 4ZZ -0.01606 0.01297 -0.00242 0.00506 0.00716 30 4XY 0.00471 0.00628 -0.00836 0.00299 0.00716 31 4XZ 0.04812 0.00093 0.02598 -0.00397 -0.00670 32 4YZ 0.00862 -0.00425 -0.05506 0.02040 -0.01722 33 4 C 1S 0.02705 -0.01105 0.00310 0.00263 -0.01279 34 2S -0.03194 -0.07475 -0.11114 0.06388 0.01147 35 2PX 0.20964 0.42533 -0.03936 0.10131 -0.28326 36 2PY 0.11678 -0.02748 0.03277 -0.01826 -0.22140 37 2PZ 0.17569 0.32683 -0.09961 0.03113 -0.05319 38 3S 0.27787 0.33993 -0.06784 0.21089 -0.31275 39 3PX -0.34104 -0.67934 -0.04605 -0.30931 0.49913 40 3PY -0.37553 -0.37672 0.06223 0.11388 0.00588 41 3PZ -0.24944 -0.65697 0.30899 -0.15600 0.61373 42 4XX -0.00580 0.00644 0.00539 -0.00331 0.00986 43 4YY 0.02391 0.00063 -0.01207 0.01487 -0.02901 44 4ZZ 0.01605 -0.01299 -0.00240 0.00507 -0.00716 45 4XY 0.00470 0.00628 0.00836 -0.00300 0.00715 46 4XZ -0.04812 -0.00090 0.02596 -0.00399 0.00668 47 4YZ 0.00861 -0.00423 0.05505 -0.02039 -0.01713 48 5 C 1S -0.01397 -0.00842 0.01429 0.00263 0.00058 49 2S 0.21852 0.01746 -0.19784 -0.20497 0.02588 50 2PX 0.26830 -0.02136 0.00006 -0.60156 0.31933 51 2PY -0.18290 0.00754 0.29982 -0.00464 0.13192 52 2PZ 0.06297 -0.03481 0.04333 0.05531 0.20356 53 3S -0.74031 -0.24362 0.42948 0.65651 0.46705 54 3PX -0.39132 0.13905 0.38499 1.28433 -0.57568 55 3PY 0.61143 0.01703 -0.67343 0.02739 -0.44721 56 3PZ 0.24651 0.38579 0.09322 -0.44644 0.10135 57 4XX 0.00163 0.01036 -0.01113 0.01101 0.01414 58 4YY -0.01559 -0.00523 0.03444 -0.03787 -0.00748 59 4ZZ 0.01442 -0.00482 -0.01712 0.00587 0.01529 60 4XY -0.00391 -0.02113 0.01555 0.00186 -0.02190 61 4XZ 0.03870 0.02207 0.00298 -0.00526 -0.01396 62 4YZ -0.01260 0.02804 0.00584 0.01374 0.01525 63 6 H 1S -0.00798 -0.11806 0.09501 -0.08241 -0.11907 64 2S -0.08414 0.02840 0.18069 0.03275 0.15598 65 7 C 1S -0.03344 0.01269 0.00232 -0.02057 0.00225 66 2S 0.36321 -0.14244 -0.06142 0.07658 -0.02999 67 2PX -0.18191 0.05332 0.11941 -0.02757 0.17415 68 2PY 0.43151 -0.38019 -0.03928 -0.27240 -0.05972 69 2PZ 0.18916 -0.00867 0.21925 0.14528 -0.11621 70 3S -1.35456 0.49358 -0.19915 -0.88289 0.04520 71 3PX 0.73053 -0.17924 -0.18162 0.18466 -0.57205 72 3PY -1.10597 1.17791 0.02514 0.60329 0.56081 73 3PZ -0.70703 0.22545 -0.55655 -0.47819 0.48870 74 4XX 0.00855 -0.02159 0.02304 -0.02158 -0.01865 75 4YY -0.03530 0.03474 -0.01663 -0.01566 0.00760 76 4ZZ 0.01897 -0.01540 -0.02912 0.00280 0.01237 77 4XY -0.00595 0.00585 -0.08186 -0.00065 0.00111 78 4XZ 0.00445 0.02043 0.01863 0.04489 0.02133 79 4YZ 0.00856 0.00057 -0.01216 0.02206 0.00456 80 8 H 1S -0.08922 0.09925 -0.11477 -0.01220 0.17242 81 2S -0.27920 0.27597 -0.11308 -0.12631 0.24065 82 9 H 1S -0.16707 0.09453 0.26500 -0.14309 0.00006 83 2S -0.29321 0.23791 -0.07208 0.08432 0.29262 84 10 C 1S 0.03344 -0.01268 0.00232 -0.02057 -0.00225 85 2S -0.36317 0.14245 -0.06163 0.07658 0.02991 86 2PX 0.18177 -0.05322 0.11971 -0.02746 -0.17418 87 2PY 0.43149 -0.38020 0.03967 0.27256 -0.05972 88 2PZ -0.18943 0.00898 0.21912 0.14510 0.11650 89 3S 1.35457 -0.49366 -0.19820 -0.88294 -0.04561 90 3PX -0.73025 0.17898 -0.18286 0.18427 0.57229 91 3PY -1.10586 1.17787 -0.02657 -0.60412 0.56084 92 3PZ 0.70782 -0.22636 -0.55555 -0.47769 -0.49010 93 4XX -0.00854 0.02160 0.02302 -0.02160 0.01864 94 4YY 0.03529 -0.03474 -0.01659 -0.01567 -0.00760 95 4ZZ -0.01896 0.01539 -0.02915 0.00282 -0.01240 96 4XY -0.00599 0.00589 0.08187 0.00067 0.00124 97 4XZ -0.00446 -0.02043 0.01862 0.04492 -0.02132 98 4YZ 0.00852 0.00061 0.01215 -0.02206 0.00452 99 11 H 1S 0.08932 -0.09935 -0.11462 -0.01201 -0.17256 100 2S 0.27920 -0.27603 -0.11260 -0.12615 -0.24114 101 12 H 1S 0.16698 -0.09436 0.26514 -0.14317 0.00021 102 2S 0.29324 -0.23797 -0.07169 0.08460 -0.29298 103 13 H 1S -0.12503 0.04822 0.07849 0.01072 0.11905 104 2S 0.07861 -0.20192 -0.22950 0.01100 0.02287 105 14 H 1S 0.12495 -0.04829 0.07864 0.01091 -0.11873 106 2S -0.07848 0.20181 -0.22971 0.01106 -0.02355 107 15 C 1S 0.00000 0.00001 0.00619 -0.02054 0.00000 108 2S 0.00001 -0.00001 -0.09200 -0.00955 0.00002 109 2PX 0.00000 0.00001 0.01951 -0.03798 -0.00013 110 2PY 0.01454 0.05921 -0.00005 0.00005 -0.04081 111 2PZ -0.00005 0.00011 0.15473 -0.04697 -0.00026 112 3S 0.00002 -0.00003 0.06193 0.10428 0.00008 113 3PX 0.00007 0.00002 -0.30930 -0.03037 0.00055 114 3PY -0.01160 -0.09528 0.00006 -0.00014 0.17815 115 3PZ 0.00011 -0.00036 -0.41143 0.24300 0.00088 116 4XX 0.00000 0.00000 0.00407 0.01176 0.00006 117 4YY 0.00000 0.00000 -0.02022 0.00828 0.00005 118 4ZZ -0.00001 0.00002 0.01102 -0.04668 -0.00009 119 4XY -0.00649 -0.01352 -0.00001 -0.00001 -0.00508 120 4XZ 0.00001 -0.00001 -0.05216 0.01094 0.00011 121 4YZ 0.00623 -0.00342 0.00000 0.00000 0.00595 122 16 H 1S 0.00005 -0.00001 -0.20244 -0.11899 0.00029 123 2S 0.00004 -0.00008 -0.17282 0.04208 0.00018 124 17 H 1S -0.00004 0.00012 0.13376 -0.27281 -0.00049 125 2S -0.00002 0.00014 0.03673 0.00095 0.00002 126 18 O 1S 0.00306 0.00532 0.00254 0.01048 0.00592 127 2S 0.08953 0.08655 0.03189 -0.03924 0.05297 128 2PX 0.07764 0.11958 0.13641 0.13296 0.06782 129 2PY 0.03025 0.05692 0.09912 0.07880 0.01622 130 2PZ 0.01279 0.13672 0.09679 0.01338 0.01189 131 3S -0.51404 -0.46024 -0.39339 -0.21337 -0.50798 132 3PX -0.13519 -0.12471 -0.21852 -0.22010 -0.19615 133 3PY -0.08220 -0.06043 -0.05729 -0.05992 -0.10761 134 3PZ 0.06454 -0.00461 0.05053 0.05633 0.12980 135 4XX 0.01616 0.00966 -0.03324 -0.01998 0.01822 136 4YY 0.02507 0.03831 0.02547 -0.01240 -0.00105 137 4ZZ 0.01864 0.02238 0.01077 0.00364 0.02305 138 4XY -0.00929 -0.00121 -0.00981 -0.00298 -0.02226 139 4XZ 0.01856 0.00570 0.04168 -0.00043 0.02490 140 4YZ 0.02211 0.01684 0.00349 0.02436 0.04005 141 19 O 1S -0.00306 -0.00532 0.00254 0.01048 -0.00589 142 2S -0.08957 -0.08651 0.03200 -0.03920 -0.05298 143 2PX -0.07770 -0.11956 0.13648 0.13304 -0.06770 144 2PY 0.03026 0.05690 -0.09913 -0.07876 0.01581 145 2PZ -0.01281 -0.13666 0.09682 0.01333 -0.01198 146 3S 0.51423 0.46001 -0.39377 -0.21388 0.50725 147 3PX 0.13525 0.12461 -0.21867 -0.22032 0.19572 148 3PY -0.08220 -0.06037 0.05729 0.05999 -0.10720 149 3PZ -0.06461 0.00463 0.05052 0.05653 -0.12985 150 4XX -0.01616 -0.00966 -0.03320 -0.01996 -0.01825 151 4YY -0.02508 -0.03829 0.02551 -0.01240 0.00100 152 4ZZ -0.01864 -0.02236 0.01080 0.00365 -0.02298 153 4XY -0.00929 -0.00121 0.00982 0.00300 -0.02223 154 4XZ -0.01858 -0.00568 0.04169 -0.00040 -0.02494 155 4YZ 0.02211 0.01686 -0.00349 -0.02440 0.03995 156 20 C 1S 0.00301 0.01237 0.01252 -0.01722 0.00354 157 2S 0.14493 -0.01093 -0.24296 -0.17833 0.30950 158 2PX -0.25114 -0.24596 0.00238 0.08665 -0.33620 159 2PY -0.09191 0.03578 -0.19383 -0.05959 -0.35324 160 2PZ 0.00417 -0.02761 -0.30358 0.10750 -0.10824 161 3S -0.82843 -0.15676 0.58344 0.73393 -1.81355 162 3PX 0.69244 0.66929 -0.20378 -0.10560 0.96909 163 3PY 0.46503 -0.11370 0.42047 0.34418 1.06021 164 3PZ -0.46849 -0.05535 0.52463 0.00406 -0.36092 165 4XX 0.01584 -0.02125 0.02835 0.00624 0.02785 166 4YY -0.01911 0.00450 -0.00310 -0.01196 -0.05512 167 4ZZ 0.00199 0.00772 -0.03120 -0.02418 0.01511 168 4XY 0.00552 0.00004 -0.01234 -0.04185 0.01495 169 4XZ 0.01720 0.01092 -0.01009 -0.00443 0.00250 170 4YZ 0.00196 -0.00794 -0.01284 0.01987 -0.00166 171 21 H 1S -0.03776 0.14265 0.09275 -0.15541 -0.00520 172 2S -0.30781 -0.04338 -0.05786 -0.10443 -0.30433 173 22 C 1S -0.00302 -0.01236 0.01252 -0.01722 -0.00357 174 2S -0.14484 0.01087 -0.24291 -0.17810 -0.30951 175 2PX 0.25107 0.24589 0.00239 0.08636 0.33633 176 2PY -0.09197 0.03583 0.19389 0.05986 -0.35308 177 2PZ -0.00404 0.02752 -0.30357 0.10744 0.10842 178 3S 0.82816 0.15695 0.58320 0.73231 1.81426 179 3PX -0.69235 -0.66918 -0.20382 -0.10466 -0.96958 180 3PY 0.46520 -0.11380 -0.42044 -0.34517 1.05950 181 3PZ 0.46828 0.05557 0.52426 0.00351 0.36079 182 4XX -0.01585 0.02125 0.02834 0.00626 -0.02782 183 4YY 0.01912 -0.00451 -0.00311 -0.01201 0.05515 184 4ZZ -0.00199 -0.00772 -0.03119 -0.02418 -0.01518 185 4XY 0.00552 0.00003 0.01234 0.04184 0.01513 186 4XZ -0.01721 -0.01093 -0.01007 -0.00442 -0.00247 187 4YZ 0.00196 -0.00792 0.01285 -0.01987 -0.00176 188 23 H 1S 0.03770 -0.14247 0.09279 -0.15549 0.00445 189 2S 0.30791 0.04331 -0.05796 -0.10482 0.30476 86 87 88 89 90 V V V V V Eigenvalues -- 0.74706 0.76305 0.80486 0.81300 0.82475 1 1 C 1S -0.01329 0.00257 -0.01209 -0.01071 -0.00457 2 2S -0.02098 0.13465 0.15449 0.27157 -0.12686 3 2PX 0.05463 -0.03431 0.34001 0.02909 -0.08324 4 2PY -0.28885 0.10299 0.08664 0.12314 -0.03065 5 2PZ 0.05023 -0.55745 0.16215 0.18872 -0.06289 6 3S 0.25880 0.13537 -0.58110 -0.73555 0.49483 7 3PX -0.14020 -0.12718 -1.21189 -0.01528 0.14574 8 3PY 1.04343 0.00891 -0.02323 -0.13547 0.11058 9 3PZ 0.15898 1.26012 0.06917 -0.78558 0.23311 10 4XX -0.01099 -0.03177 -0.02417 -0.00883 0.00129 11 4YY 0.03199 0.02714 0.03336 0.01842 -0.01715 12 4ZZ -0.01935 0.03468 -0.01519 -0.00202 0.00397 13 4XY 0.00147 -0.00035 -0.01274 0.00433 -0.00289 14 4XZ 0.00286 -0.00950 0.01783 -0.00125 0.00679 15 4YZ -0.00551 0.04401 0.00465 -0.01692 0.00798 16 2 H 1S 0.03192 0.13872 0.02173 0.04549 -0.05992 17 2S 0.43294 -0.05409 -0.10155 0.00551 0.03208 18 3 C 1S 0.01219 -0.02005 0.02024 0.01432 0.00355 19 2S -0.02223 0.21879 -0.05085 -0.07764 -0.04109 20 2PX -0.22144 0.07122 -0.06543 -0.17879 0.09737 21 2PY 0.11379 -0.16097 0.17418 0.23611 0.00322 22 2PZ -0.05050 -0.20222 -0.02546 -0.05904 -0.06333 23 3S -0.27255 -0.95292 -0.57555 0.97445 -0.19842 24 3PX 0.17050 -0.23191 0.28354 0.25703 -0.19340 25 3PY -0.25358 0.45455 -0.64274 -0.65075 0.08881 26 3PZ 0.39549 0.45470 0.66270 -0.05432 0.20564 27 4XX -0.02251 0.02453 -0.00097 -0.04549 0.00857 28 4YY 0.01610 -0.00383 -0.02836 0.01700 -0.00643 29 4ZZ 0.00167 -0.02141 0.02641 0.02661 -0.00915 30 4XY 0.00062 0.02101 -0.00256 -0.02252 0.01102 31 4XZ -0.00211 -0.00216 -0.01638 -0.00746 -0.01047 32 4YZ -0.05016 -0.05553 -0.00009 0.02728 -0.02501 33 4 C 1S 0.01221 -0.02003 -0.02024 0.01428 0.00357 34 2S -0.02220 0.21872 0.05081 -0.07734 -0.04135 35 2PX -0.22078 0.07129 0.06554 -0.17874 0.09723 36 2PY -0.11343 0.16103 0.17435 -0.23596 -0.00291 37 2PZ -0.05027 -0.20233 0.02543 -0.05872 -0.06329 38 3S -0.27210 -0.95234 0.57466 0.97465 -0.19679 39 3PX 0.16945 -0.23208 -0.28382 0.25712 -0.19271 40 3PY 0.25352 -0.45452 -0.64353 0.64980 -0.08952 41 3PZ 0.39404 0.45474 -0.66238 -0.05619 0.20509 42 4XX -0.02252 0.02451 0.00100 -0.04546 0.00854 43 4YY 0.01617 -0.00378 0.02833 0.01701 -0.00637 44 4ZZ 0.00167 -0.02143 -0.02642 0.02660 -0.00918 45 4XY -0.00062 -0.02102 -0.00260 0.02252 -0.01102 46 4XZ -0.00212 -0.00215 0.01637 -0.00747 -0.01045 47 4YZ 0.05019 0.05553 -0.00006 -0.02727 0.02500 48 5 C 1S -0.01329 0.00258 0.01210 -0.01070 -0.00456 49 2S -0.02098 0.13455 -0.15481 0.27146 -0.12682 50 2PX 0.05415 -0.03463 -0.34004 0.02895 -0.08322 51 2PY 0.28862 -0.10318 0.08679 -0.12307 0.03059 52 2PZ 0.04975 -0.55740 -0.16223 0.18841 -0.06281 53 3S 0.25747 0.13558 0.58193 -0.73611 0.49439 54 3PX -0.13941 -0.12641 1.21174 -0.01498 0.14555 55 3PY -1.04234 -0.00826 -0.02354 0.13575 -0.10995 56 3PZ 0.15945 1.25970 -0.06857 -0.78510 0.23228 57 4XX -0.01101 -0.03175 0.02419 -0.00883 0.00133 58 4YY 0.03201 0.02710 -0.03338 0.01841 -0.01719 59 4ZZ -0.01939 0.03470 0.01518 -0.00203 0.00396 60 4XY -0.00142 0.00036 -0.01275 -0.00435 0.00288 61 4XZ 0.00290 -0.00952 -0.01783 -0.00124 0.00677 62 4YZ 0.00546 -0.04401 0.00464 0.01692 -0.00797 63 6 H 1S 0.03208 0.13875 -0.02181 0.04550 -0.05992 64 2S 0.43257 -0.05422 0.10152 0.00536 0.03191 65 7 C 1S 0.00495 0.02120 0.00061 0.00547 -0.00247 66 2S -0.06875 0.08095 0.01302 0.05610 0.04212 67 2PX -0.04999 0.18937 -0.01360 0.01737 -0.02749 68 2PY 0.14859 0.13632 0.22714 -0.00300 -0.03274 69 2PZ 0.05480 -0.02914 -0.38745 -0.07000 -0.03276 70 3S 0.26790 0.14553 -0.07832 -0.36008 -0.14409 71 3PX 0.22033 -0.65424 -0.23001 0.01019 0.03054 72 3PY -0.46025 -0.15020 -1.04906 0.17404 0.05940 73 3PZ -0.30547 0.14148 1.30906 0.19136 -0.01625 74 4XX -0.00629 0.02780 0.04699 0.02611 0.00366 75 4YY 0.01692 0.00214 -0.01876 -0.00964 0.00597 76 4ZZ -0.01477 0.00982 -0.02143 -0.00801 -0.00603 77 4XY -0.04707 -0.00056 -0.00246 0.00567 -0.01020 78 4XZ -0.01876 -0.00567 -0.01295 0.00612 0.01205 79 4YZ 0.02493 -0.04252 -0.01036 -0.00553 -0.01625 80 8 H 1S -0.01827 0.08879 -0.17681 -0.00386 -0.05369 81 2S -0.26086 0.15231 0.54929 0.21761 0.07948 82 9 H 1S 0.05723 0.24702 0.19032 0.11716 0.02719 83 2S -0.20379 0.20521 -0.36163 -0.02051 -0.04355 84 10 C 1S 0.00494 0.02119 -0.00062 0.00547 -0.00248 85 2S -0.06878 0.08102 -0.01307 0.05593 0.04228 86 2PX -0.04946 0.18931 0.01348 0.01753 -0.02789 87 2PY -0.14864 -0.13614 0.22731 0.00297 0.03285 88 2PZ 0.05469 -0.02909 0.38727 -0.06966 -0.03317 89 3S 0.26808 0.14547 0.07889 -0.35943 -0.14410 90 3PX 0.21840 -0.65405 0.23014 0.00971 0.03179 91 3PY 0.45958 0.14937 -1.04925 -0.17414 -0.06001 92 3PZ -0.30472 0.14153 -1.30871 0.19074 -0.01511 93 4XX -0.00632 0.02777 -0.04701 0.02606 0.00365 94 4YY 0.01691 0.00219 0.01878 -0.00964 0.00600 95 4ZZ -0.01473 0.00980 0.02142 -0.00797 -0.00603 96 4XY 0.04705 0.00057 -0.00241 -0.00567 0.01021 97 4XZ -0.01874 -0.00566 0.01296 0.00611 0.01202 98 4YZ -0.02495 0.04253 -0.01032 0.00552 0.01625 99 11 H 1S -0.01800 0.08884 0.17652 -0.00357 -0.05381 100 2S -0.26050 0.15244 -0.54928 0.21698 0.08032 101 12 H 1S 0.05727 0.24698 -0.19036 0.11696 0.02714 102 2S -0.20304 0.20535 0.36131 -0.02003 -0.04411 103 13 H 1S 0.15944 -0.03634 0.01145 0.02820 0.08474 104 2S -0.32059 -0.11145 -0.43468 -0.21016 -0.17916 105 14 H 1S 0.15966 -0.03625 -0.01127 0.02811 0.08474 106 2S -0.32042 -0.11151 0.43468 -0.20906 -0.17875 107 15 C 1S 0.01021 -0.01309 0.00003 -0.03636 0.04843 108 2S 0.06033 0.09770 0.00011 -0.29443 0.17735 109 2PX -0.10441 -0.07449 0.00017 -0.33795 -0.11348 110 2PY 0.00011 0.00002 0.00343 -0.00001 0.00006 111 2PZ -0.25454 -0.04907 0.00013 -0.54444 -0.68810 112 3S -0.01714 -0.15497 -0.00026 0.67878 -0.44900 113 3PX 0.65905 0.20835 -0.00022 0.61333 0.35011 114 3PY -0.00031 -0.00007 -0.07797 0.00003 -0.00010 115 3PZ 0.78260 0.14660 -0.00040 1.32650 1.42411 116 4XX 0.05418 -0.01387 0.00003 -0.05371 -0.04483 117 4YY 0.05374 0.03179 0.00001 -0.02647 0.01355 118 4ZZ -0.06081 -0.01810 0.00002 0.01008 0.11140 119 4XY 0.00000 0.00000 -0.01159 0.00000 0.00000 120 4XZ 0.11371 0.00876 0.00004 -0.06840 -0.07689 121 4YZ 0.00000 0.00000 0.01395 0.00000 0.00001 122 16 H 1S 0.42896 -0.10644 0.00036 -0.53932 -0.10147 123 2S 0.18988 0.23672 -0.00043 1.03433 1.09288 124 17 H 1S -0.33059 -0.14045 0.00016 0.00737 0.76003 125 2S 0.03549 0.06869 0.00026 -1.06700 -1.32147 126 18 O 1S 0.01075 0.00576 -0.00411 0.00801 -0.00382 127 2S 0.03428 -0.02268 0.03056 -0.18136 0.17794 128 2PX -0.04282 0.07621 -0.01820 0.19279 -0.17589 129 2PY 0.16267 0.08058 0.01315 0.04380 -0.02569 130 2PZ -0.07642 0.00941 -0.00086 -0.07573 0.20053 131 3S -0.25809 -0.07750 -0.13726 0.00553 -0.14744 132 3PX -0.05327 -0.11336 0.10054 -0.26602 0.11918 133 3PY -0.19188 -0.03863 -0.12393 -0.23138 0.13603 134 3PZ -0.04973 0.02480 -0.02617 -0.06404 -0.31854 135 4XX 0.00691 0.00826 0.01904 -0.04717 0.07341 136 4YY -0.02053 -0.01745 -0.02963 -0.06175 0.06074 137 4ZZ 0.04602 -0.01049 0.01719 -0.05521 0.03662 138 4XY -0.01372 -0.00858 -0.03110 0.02246 -0.03529 139 4XZ -0.03088 -0.00707 0.00348 0.03579 0.00758 140 4YZ 0.03914 0.01433 0.01025 -0.03356 -0.02394 141 19 O 1S 0.01077 0.00576 0.00410 0.00801 -0.00381 142 2S 0.03435 -0.02264 -0.03033 -0.18141 0.17803 143 2PX -0.04264 0.07625 0.01788 0.19280 -0.17593 144 2PY -0.16270 -0.08056 0.01318 -0.04382 0.02573 145 2PZ -0.07639 0.00941 0.00092 -0.07570 0.20044 146 3S -0.25934 -0.07784 0.13719 0.00589 -0.14800 147 3PX -0.05379 -0.11354 -0.10017 -0.26592 0.11904 148 3PY 0.19218 0.03867 -0.12412 0.23129 -0.13591 149 3PZ -0.04939 0.02487 0.02618 -0.06402 -0.31850 150 4XX 0.00692 0.00826 -0.01898 -0.04719 0.07343 151 4YY -0.02053 -0.01743 0.02970 -0.06173 0.06074 152 4ZZ 0.04607 -0.01047 -0.01712 -0.05524 0.03667 153 4XY 0.01379 0.00859 -0.03107 -0.02252 0.03531 154 4XZ -0.03082 -0.00707 -0.00350 0.03579 0.00758 155 4YZ -0.03923 -0.01434 0.01023 0.03356 0.02393 156 20 C 1S -0.00484 -0.00630 -0.00772 0.00232 -0.02184 157 2S 0.13180 0.14625 0.06512 0.03731 0.01856 158 2PX -0.01030 0.16318 -0.14951 0.09573 0.02945 159 2PY -0.02923 -0.09307 -0.45788 0.11399 -0.01677 160 2PZ 0.02762 0.20268 0.16796 -0.02369 -0.01232 161 3S -0.12462 0.23578 -1.02556 -0.13414 0.06218 162 3PX -0.12580 -0.10763 0.61653 -0.23491 -0.04095 163 3PY 0.12306 0.32865 1.70503 -0.30706 0.11502 164 3PZ -0.06415 -0.18874 -0.36391 0.14777 -0.05531 165 4XX 0.01207 -0.02361 0.01201 0.02509 -0.04622 166 4YY 0.02144 0.03117 -0.07973 -0.01748 0.01790 167 4ZZ -0.01805 0.00373 0.02497 0.02679 -0.01482 168 4XY -0.07022 -0.03945 0.00313 -0.00061 -0.00228 169 4XZ 0.02703 -0.02697 -0.01687 -0.05695 0.05358 170 4YZ 0.05117 -0.01249 -0.01769 -0.02230 0.02979 171 21 H 1S -0.30460 0.03210 0.15981 0.11645 -0.23298 172 2S 0.30966 -0.22587 -0.76508 0.03634 0.12936 173 22 C 1S -0.00481 -0.00629 0.00771 0.00232 -0.02182 174 2S 0.13236 0.14635 -0.06515 0.03740 0.01834 175 2PX -0.01100 0.16311 0.14944 0.09585 0.02942 176 2PY 0.02997 0.09310 -0.45784 -0.11447 0.01698 177 2PZ 0.02769 0.20276 -0.16794 -0.02415 -0.01181 178 3S -0.12862 0.23493 1.02551 -0.13321 0.06157 179 3PX -0.12339 -0.10730 -0.61638 -0.23576 -0.04029 180 3PY -0.12565 -0.32906 1.70493 0.30908 -0.11664 181 3PZ -0.06569 -0.18935 0.36372 0.14922 -0.05713 182 4XX 0.01210 -0.02360 -0.01206 0.02511 -0.04624 183 4YY 0.02132 0.03116 0.07974 -0.01739 0.01785 184 4ZZ -0.01802 0.00373 -0.02497 0.02676 -0.01482 185 4XY 0.07018 0.03944 0.00314 0.00062 0.00229 186 4XZ 0.02704 -0.02697 0.01695 -0.05693 0.05358 187 4YZ -0.05116 0.01249 -0.01773 0.02228 -0.02978 188 23 H 1S -0.30448 0.03208 -0.16003 0.11620 -0.23292 189 2S 0.30849 -0.22618 0.76533 0.03789 0.12788 91 92 93 94 95 V V V V V Eigenvalues -- 0.83567 0.84783 0.84911 0.85914 0.86661 1 1 C 1S -0.01295 0.01213 0.00763 0.00054 -0.02484 2 2S 0.06651 -0.00485 0.06927 0.09019 0.23065 3 2PX 0.13259 0.14625 0.24946 0.02712 -0.02276 4 2PY 0.00041 -0.16904 0.24229 0.04618 -0.23547 5 2PZ -0.00479 -0.02432 -0.16191 0.01901 0.12384 6 3S -0.32163 -0.21728 -1.44391 -0.06052 -0.78239 7 3PX -0.48954 -0.33017 -1.39565 0.19634 0.30413 8 3PY 0.28795 0.27084 -1.22626 -0.00109 0.25915 9 3PZ 0.74697 0.39284 0.48427 -0.33061 -0.36010 10 4XX -0.03973 0.01101 0.01070 0.01118 0.05055 11 4YY 0.04021 0.01007 0.00020 -0.00272 -0.08248 12 4ZZ -0.01088 -0.00448 -0.03241 0.00407 0.03981 13 4XY -0.00201 0.00974 0.03192 -0.01351 -0.00923 14 4XZ 0.03136 0.00031 0.00021 -0.00558 -0.00511 15 4YZ 0.00527 0.00712 0.00122 0.00979 -0.04974 16 2 H 1S 0.00295 -0.01592 0.15622 0.01230 -0.28011 17 2S 0.03417 0.18059 -0.62871 0.04644 0.68968 18 3 C 1S -0.01248 -0.01454 -0.01495 0.00238 -0.02009 19 2S 0.25380 0.11418 -0.04230 0.05257 0.19905 20 2PX 0.03015 -0.02989 -0.33321 0.01744 -0.18894 21 2PY 0.35229 -0.15385 -0.43348 0.10273 -0.09680 22 2PZ 0.04051 0.09033 0.27519 -0.19375 0.45533 23 3S -1.50720 -0.56743 1.45444 0.40752 0.16822 24 3PX -0.19887 0.12119 1.39310 -0.03494 0.57356 25 3PY -0.79588 0.34093 1.94783 -0.34614 0.59475 26 3PZ 0.26957 -0.13217 -1.49219 0.25176 -1.43819 27 4XX 0.01683 0.01183 -0.01008 -0.03518 0.01870 28 4YY -0.04398 0.00450 0.06328 0.01875 0.03645 29 4ZZ 0.02809 -0.01556 -0.01928 0.01816 -0.00625 30 4XY -0.00171 0.00061 0.00843 -0.02049 -0.01834 31 4XZ -0.02264 0.01510 0.00479 0.01952 0.03008 32 4YZ -0.00636 0.00047 -0.00572 -0.00664 0.04852 33 4 C 1S 0.01252 -0.01436 0.01512 0.00241 0.02009 34 2S -0.25401 0.11441 0.04087 0.05269 -0.19903 35 2PX -0.03031 -0.02609 0.33338 0.01798 0.18897 36 2PY 0.35185 0.14952 -0.43535 -0.10320 -0.09687 37 2PZ -0.04062 0.08711 -0.27592 -0.19466 -0.45516 38 3S 1.50925 -0.58242 -1.44718 0.40445 -0.16903 39 3PX 0.19912 0.10511 -1.39375 -0.03704 -0.57355 40 3PY -0.79473 -0.32061 1.95216 0.34847 0.59508 41 3PZ -0.26962 -0.11480 1.49241 0.25578 1.43831 42 4XX -0.01689 0.01193 0.00996 -0.03516 -0.01869 43 4YY 0.04399 0.00386 -0.06336 0.01867 -0.03641 44 4ZZ -0.02802 -0.01542 0.01948 0.01815 0.00620 45 4XY -0.00165 -0.00050 0.00842 0.02049 -0.01836 46 4XZ 0.02264 0.01513 -0.00499 0.01949 -0.03006 47 4YZ -0.00645 -0.00058 -0.00573 0.00669 0.04856 48 5 C 1S 0.01293 0.01204 -0.00776 0.00055 0.02483 49 2S -0.06612 -0.00557 -0.06924 0.09020 -0.23057 50 2PX -0.13259 0.14308 -0.25114 0.02700 0.02277 51 2PY 0.00010 0.17219 0.24008 -0.04573 -0.23501 52 2PZ 0.00521 -0.02260 0.16231 0.01877 -0.12382 53 3S 0.32050 -0.19936 1.44598 -0.05861 0.78222 54 3PX 0.48956 -0.31265 1.39916 0.19657 -0.30431 55 3PY 0.28825 -0.28565 -1.22224 -0.00135 0.25788 56 3PZ -0.74895 0.38688 -0.48920 -0.32965 0.36068 57 4XX 0.03972 0.01099 -0.01082 0.01114 -0.05055 58 4YY -0.04019 0.00994 -0.00032 -0.00268 0.08245 59 4ZZ 0.01086 -0.00402 0.03243 0.00412 -0.03976 60 4XY -0.00201 -0.00935 0.03201 0.01355 -0.00920 61 4XZ -0.03137 0.00023 -0.00021 -0.00559 0.00510 62 4YZ 0.00533 -0.00709 0.00132 -0.00991 -0.04977 63 6 H 1S -0.00288 -0.01802 -0.15589 0.01221 0.27990 64 2S -0.03434 0.18885 0.62582 0.04744 -0.68867 65 7 C 1S 0.00709 -0.00200 0.00895 0.01127 0.00078 66 2S -0.15861 -0.23758 -0.10893 0.18792 0.05340 67 2PX 0.38875 0.16873 0.00217 0.39024 0.18606 68 2PY 0.22260 0.09945 0.17957 -0.04261 -0.14419 69 2PZ 0.24009 0.31070 -0.15494 0.28266 0.18832 70 3S 0.14369 0.89057 0.86817 -0.76208 -0.07318 71 3PX -1.39277 -0.18450 -0.25446 -0.62075 -0.42748 72 3PY -1.09145 -0.44387 -0.92733 0.32974 0.51431 73 3PZ -0.41574 -0.45054 1.15261 -0.36801 -0.85213 74 4XX 0.01281 -0.06180 -0.03253 -0.02705 -0.00382 75 4YY -0.02647 -0.00732 -0.02128 0.00225 0.01361 76 4ZZ -0.00696 0.03993 0.06710 0.05604 -0.00075 77 4XY 0.00448 0.04194 0.00418 0.07054 0.01464 78 4XZ 0.00591 -0.02831 -0.04323 0.02888 0.00048 79 4YZ 0.00802 0.08296 0.00561 0.03928 -0.00627 80 8 H 1S 0.09484 0.28651 0.15421 0.37576 -0.01496 81 2S -0.65306 -0.85504 0.07803 -0.43447 -0.42646 82 9 H 1S 0.06001 -0.34839 -0.12233 -0.17114 -0.06948 83 2S 0.48204 0.33491 -0.11015 0.85487 0.56152 84 10 C 1S -0.00708 -0.00211 -0.00893 0.01126 -0.00078 85 2S 0.15887 -0.23591 0.11167 0.18795 -0.05353 86 2PX -0.38899 0.16834 -0.00447 0.39012 -0.18638 87 2PY 0.22260 -0.09677 0.18080 0.04262 -0.14437 88 2PZ -0.24058 0.31236 0.15102 0.28225 -0.18846 89 3S -0.14506 0.87972 -0.87829 -0.76304 0.07388 90 3PX 1.39315 -0.17985 0.25697 -0.62023 0.42828 91 3PY -1.09189 0.43112 -0.93297 -0.32930 0.51534 92 3PZ 0.41688 -0.46467 -1.14653 -0.36682 0.85202 93 4XX -0.01272 -0.06143 0.03329 -0.02702 0.00382 94 4YY 0.02647 -0.00708 0.02136 0.00221 -0.01358 95 4ZZ 0.00691 0.03922 -0.06762 0.05603 0.00070 96 4XY 0.00454 -0.04192 0.00474 -0.07054 0.01467 97 4XZ -0.00587 -0.02777 0.04352 0.02898 -0.00052 98 4YZ 0.00812 -0.08283 0.00661 -0.03922 -0.00629 99 11 H 1S -0.09522 0.28447 -0.15790 0.37575 0.01477 100 2S 0.65444 -0.85542 -0.06752 -0.43371 0.42655 101 12 H 1S -0.05944 -0.34710 0.12655 -0.17101 0.06941 102 2S -0.48251 0.33586 0.10562 0.85424 -0.56214 103 13 H 1S -0.00726 -0.08672 -0.17926 0.01257 -0.32303 104 2S -0.22440 0.33983 1.42105 -0.26914 1.28245 105 14 H 1S 0.00731 -0.08483 0.18030 0.01308 0.32302 106 2S 0.22404 0.32414 -1.42451 -0.27206 -1.28246 107 15 C 1S -0.00001 -0.02385 0.00013 0.02834 -0.00002 108 2S -0.00034 0.31657 -0.00177 -0.59500 0.00071 109 2PX 0.00012 -0.19412 0.00101 0.21580 -0.00027 110 2PY -0.00080 -0.00001 -0.00219 -0.00001 0.00929 111 2PZ 0.00036 -0.19982 0.00103 -0.11600 0.00005 112 3S 0.00064 -0.61603 0.00346 1.22697 -0.00151 113 3PX -0.00041 0.53243 -0.00284 -0.50099 0.00062 114 3PY -0.00694 -0.00060 -0.09535 0.00006 -0.00534 115 3PZ -0.00058 0.29297 -0.00153 0.49172 -0.00026 116 4XX 0.00007 -0.06512 0.00034 0.07534 -0.00006 117 4YY -0.00006 0.06282 -0.00034 -0.11130 0.00011 118 4ZZ -0.00006 0.01437 -0.00007 -0.00164 0.00001 119 4XY -0.00330 0.00007 0.01038 -0.00001 -0.00181 120 4XZ 0.00007 -0.04606 0.00023 0.02640 -0.00002 121 4YZ -0.00987 0.00004 0.00672 0.00000 -0.00534 122 16 H 1S 0.00034 -0.40896 0.00212 0.47408 -0.00045 123 2S -0.00100 0.92031 -0.00488 -0.79108 0.00098 124 17 H 1S -0.00035 -0.00132 0.00007 0.18045 -0.00016 125 2S 0.00047 -0.02618 0.00000 -0.75932 0.00070 126 18 O 1S -0.00563 -0.00136 -0.00254 0.00111 -0.00061 127 2S -0.05968 -0.08327 0.03975 0.04955 0.06787 128 2PX 0.03278 0.06092 -0.02044 -0.04892 0.04440 129 2PY 0.00376 0.03308 -0.04198 -0.02095 -0.01546 130 2PZ 0.10952 0.02585 -0.01494 0.00311 0.06114 131 3S 0.44813 0.32648 0.10495 -0.32832 -0.21265 132 3PX 0.13622 -0.03317 0.13996 -0.02744 -0.06199 133 3PY 0.10126 0.06252 0.04466 -0.04731 -0.03197 134 3PZ -0.04442 -0.06635 0.00054 -0.00473 -0.05708 135 4XX -0.01364 0.00685 0.03782 -0.04699 0.01169 136 4YY -0.01388 -0.03609 0.01553 0.05666 -0.00093 137 4ZZ -0.01918 -0.04032 -0.01253 0.02843 0.03897 138 4XY 0.01600 -0.01909 0.01339 0.03677 -0.01765 139 4XZ -0.00864 -0.01947 0.00054 0.02890 -0.01101 140 4YZ 0.00543 -0.02717 -0.01163 0.00730 0.01496 141 19 O 1S 0.00563 -0.00132 0.00255 0.00111 0.00061 142 2S 0.05964 -0.08360 -0.03896 0.04948 -0.06785 143 2PX -0.03265 0.06111 0.01976 -0.04895 -0.04427 144 2PY 0.00382 -0.03357 -0.04166 0.02091 -0.01547 145 2PZ -0.10984 0.02585 0.01460 0.00305 -0.06106 146 3S -0.44861 0.32442 -0.10837 -0.32798 0.21302 147 3PX -0.13642 -0.03511 -0.13957 -0.02732 0.06189 148 3PY 0.10153 -0.06183 0.04542 0.04724 -0.03203 149 3PZ 0.04487 -0.06628 0.00021 -0.00470 0.05697 150 4XX 0.01355 0.00643 -0.03791 -0.04702 -0.01157 151 4YY 0.01387 -0.03624 -0.01519 0.05668 0.00085 152 4ZZ 0.01921 -0.04012 0.01292 0.02838 -0.03897 153 4XY 0.01593 0.01926 0.01318 -0.03681 -0.01756 154 4XZ 0.00869 -0.01947 -0.00029 0.02889 0.01094 155 4YZ 0.00538 0.02704 -0.01192 -0.00728 0.01496 156 20 C 1S -0.01140 0.01827 -0.01134 -0.00754 0.00193 157 2S 0.20716 -0.10841 0.01859 -0.17841 0.03738 158 2PX -0.03402 -0.28126 -0.01459 0.14930 -0.06457 159 2PY 0.07584 -0.17884 0.09897 0.06868 -0.29335 160 2PZ -0.43127 0.18404 -0.21084 -0.07162 0.13765 161 3S 0.14302 0.27520 0.02784 0.21681 -0.57170 162 3PX -0.25738 0.43850 -0.07160 -0.38573 0.27794 163 3PY -0.86502 0.36831 -0.06716 -0.12860 0.85353 164 3PZ 1.63515 -0.44473 0.72302 0.26021 -0.42904 165 4XX 0.00631 -0.00583 0.03311 0.03819 -0.01772 166 4YY 0.02540 0.00696 0.00856 -0.02735 -0.03875 167 4ZZ 0.02274 -0.01060 -0.03371 -0.01439 0.03355 168 4XY -0.00160 0.00514 -0.01222 0.00295 0.01091 169 4XZ -0.01043 -0.01897 0.00468 0.00250 -0.01682 170 4YZ 0.00332 -0.01476 0.00912 -0.03386 -0.01816 171 21 H 1S -0.01637 0.09660 -0.22888 0.00659 0.23059 172 2S 1.13716 -0.48126 0.52470 0.13523 -0.63600 173 22 C 1S 0.01140 0.01842 0.01113 -0.00754 -0.00192 174 2S -0.20699 -0.10905 -0.01724 -0.17859 -0.03698 175 2PX 0.03448 -0.28099 0.01773 0.14942 0.06429 176 2PY 0.07550 0.18009 0.09695 -0.06916 -0.29332 177 2PZ 0.43093 0.18722 0.20868 -0.07181 -0.13761 178 3S -0.14355 0.27502 -0.03109 0.21852 0.57097 179 3PX 0.25661 0.43971 0.06684 -0.38647 -0.27746 180 3PY -0.86421 -0.37022 -0.06300 0.13053 0.85355 181 3PZ -1.63423 -0.45605 -0.71788 0.26092 0.42879 182 4XX -0.00625 -0.00623 -0.03307 0.03820 0.01768 183 4YY -0.02543 0.00682 -0.00861 -0.02727 0.03879 184 4ZZ -0.02268 -0.01025 0.03384 -0.01442 -0.03352 185 4XY -0.00161 -0.00528 -0.01218 -0.00295 0.01096 186 4XZ 0.01039 -0.01900 -0.00450 0.00253 0.01685 187 4YZ 0.00335 0.01486 0.00892 0.03383 -0.01822 188 23 H 1S 0.01658 0.09928 0.22773 0.00633 -0.23066 189 2S -1.13665 -0.48936 -0.51920 0.13625 0.63619 96 97 98 99 100 V V V V V Eigenvalues -- 0.88233 0.88805 0.89108 0.89726 0.90402 1 1 C 1S 0.00052 -0.01292 -0.01884 0.01045 0.01558 2 2S -0.13891 -0.06845 0.36474 -0.13222 -0.01554 3 2PX -0.02566 -0.20298 -0.00439 0.01499 -0.00084 4 2PY 0.21467 0.08392 -0.56247 0.10860 0.24421 5 2PZ 0.08238 0.18594 -0.22052 -0.06039 -0.01844 6 3S -0.18109 -0.84711 -0.34156 0.35935 -0.09730 7 3PX 0.09583 0.71853 -0.49875 -0.46734 -0.15715 8 3PY -0.76127 -0.45401 1.66289 -0.42399 -0.79079 9 3PZ -0.45428 -1.62375 1.11134 0.85066 0.22282 10 4XX -0.01881 -0.01327 0.02546 0.01856 -0.00323 11 4YY 0.00697 -0.00989 -0.06495 0.00389 0.03557 12 4ZZ -0.03106 -0.01738 0.07994 -0.03209 -0.03981 13 4XY 0.02633 0.00757 -0.02751 0.00943 0.00296 14 4XZ 0.02745 0.03112 -0.00590 -0.02190 -0.03279 15 4YZ -0.01747 -0.05801 0.04541 0.03351 -0.01634 16 2 H 1S 0.12013 -0.00815 -0.34309 0.05399 0.27978 17 2S -0.57789 -0.18557 1.46304 -0.38857 -0.70934 18 3 C 1S -0.02136 -0.00679 -0.00464 0.00554 -0.00763 19 2S 0.01132 0.10166 0.14374 -0.02004 0.32310 20 2PX -0.21922 -0.07761 0.06382 -0.00433 -0.19859 21 2PY -0.12653 0.24836 -0.09344 -0.08439 -0.20395 22 2PZ 0.26890 0.38503 -0.18936 -0.05495 0.36299 23 3S 0.25133 0.06365 -1.07491 -0.75820 -0.90320 24 3PX 0.39137 0.32366 -0.35915 0.05468 0.50374 25 3PY 0.19324 -1.47984 0.48964 0.66498 0.63527 26 3PZ -0.87820 -2.04222 1.23681 0.09776 -0.87954 27 4XX 0.02896 0.02087 0.01248 -0.00048 0.02032 28 4YY -0.01100 -0.02735 0.01765 -0.03668 0.00913 29 4ZZ -0.02052 0.03480 -0.04453 0.02698 0.02660 30 4XY -0.03166 -0.00488 0.00557 0.06954 -0.01817 31 4XZ -0.00050 -0.02675 0.00989 -0.03468 0.04270 32 4YZ 0.07049 0.02094 0.00333 -0.04747 0.04588 33 4 C 1S -0.02133 0.00683 0.00469 0.00555 -0.00763 34 2S 0.01077 -0.10186 -0.14380 -0.02015 0.32314 35 2PX -0.21909 0.07807 -0.06344 -0.00409 -0.19862 36 2PY 0.12695 0.24781 -0.09351 0.08504 0.20409 37 2PZ 0.26831 -0.38549 0.18869 -0.05610 0.36298 38 3S 0.25340 -0.06246 1.07341 -0.75997 -0.90309 39 3PX 0.39125 -0.32463 0.35868 0.05333 0.50382 40 3PY -0.19564 -1.47790 0.48844 -0.66901 -0.63562 41 3PZ -0.87619 2.04390 -1.23521 0.10463 -0.87965 42 4XX 0.02889 -0.02092 -0.01256 -0.00053 0.02032 43 4YY -0.01103 0.02741 -0.01770 -0.03656 0.00911 44 4ZZ -0.02046 -0.03479 0.04464 0.02680 0.02661 45 4XY 0.03164 -0.00483 0.00537 -0.06958 0.01817 46 4XZ -0.00051 0.02680 -0.00994 -0.03459 0.04269 47 4YZ -0.07041 0.02099 0.00357 0.04753 -0.04588 48 5 C 1S 0.00060 0.01291 0.01887 0.01043 0.01558 49 2S -0.13958 0.06885 -0.36463 -0.13140 -0.01543 50 2PX -0.02527 0.20297 0.00449 0.01537 -0.00090 51 2PY -0.21581 0.08408 -0.56241 -0.10751 -0.24419 52 2PZ 0.08238 -0.18601 0.22045 -0.06118 -0.01841 53 3S -0.17885 0.84692 0.34228 0.36028 -0.09797 54 3PX 0.09506 -0.71787 0.49767 -0.47014 -0.15722 55 3PY 0.76413 -0.45461 1.66259 0.42040 0.79101 56 3PZ -0.45290 1.62346 -1.10958 0.85611 0.22264 57 4XX -0.01887 0.01326 -0.02537 0.01860 -0.00324 58 4YY 0.00718 0.00987 0.06498 0.00377 0.03558 59 4ZZ -0.03123 0.01749 -0.07998 -0.03187 -0.03980 60 4XY -0.02635 0.00762 -0.02747 -0.00936 -0.00296 61 4XZ 0.02742 -0.03116 0.00579 -0.02198 -0.03280 62 4YZ 0.01740 -0.05797 0.04526 -0.03370 0.01632 63 6 H 1S 0.12099 0.00804 0.34307 0.05335 0.27974 64 2S -0.58099 0.18646 -1.46311 -0.38554 -0.70929 65 7 C 1S 0.00606 0.00292 0.00256 -0.02600 -0.00466 66 2S -0.41319 -0.17232 0.01512 -0.02939 0.19130 67 2PX -0.10084 -0.44428 -0.05069 -0.05782 0.11030 68 2PY 0.10028 -0.11316 0.06995 -0.01987 -0.00375 69 2PZ 0.13627 -0.23766 -0.33663 -0.04338 0.11728 70 3S 0.72116 0.21330 -0.28289 0.75964 0.05610 71 3PX 0.09462 1.51544 -0.07614 -0.08194 -0.37036 72 3PY -0.05403 0.90390 -0.73479 -0.30288 -0.07353 73 3PZ -0.25019 0.42212 1.16578 0.19396 -0.21948 74 4XX 0.01080 0.03551 0.01352 -0.03490 -0.01976 75 4YY -0.07125 -0.00131 -0.00102 0.03681 0.03707 76 4ZZ -0.00714 -0.05812 -0.01586 -0.01897 0.02125 77 4XY -0.07027 -0.02934 0.02402 -0.00861 -0.00994 78 4XZ 0.00615 0.02388 0.02673 -0.03471 -0.04780 79 4YZ 0.00876 0.00299 -0.03644 -0.05578 -0.01276 80 8 H 1S 0.02959 -0.17690 -0.02086 -0.32005 -0.10551 81 2S -0.29066 0.72341 0.69460 0.23278 -0.16385 82 9 H 1S 0.29747 0.27470 0.11257 -0.21172 -0.12988 83 2S -0.47116 -1.08698 -0.31715 -0.02457 0.39468 84 10 C 1S 0.00606 -0.00290 -0.00262 -0.02600 -0.00466 85 2S -0.41300 0.17330 -0.01416 -0.02900 0.19129 86 2PX -0.09987 0.44460 0.05127 -0.05744 0.11022 87 2PY -0.10051 -0.11281 0.07040 0.01944 0.00377 88 2PZ 0.13738 0.23731 0.33657 -0.04412 0.11708 89 3S 0.72171 -0.21601 0.28254 0.75865 0.05622 90 3PX 0.09133 -1.51574 0.07487 -0.08416 -0.37035 91 3PY 0.05487 0.90286 -0.73504 0.30659 0.07348 92 3PZ -0.25264 -0.42174 -1.16495 0.19693 -0.21860 93 4XX 0.01071 -0.03546 -0.01369 -0.03489 -0.01978 94 4YY -0.07126 0.00139 0.00123 0.03685 0.03708 95 4ZZ -0.00700 0.05816 0.01594 -0.01897 0.02125 96 4XY 0.07028 -0.02950 0.02379 0.00851 0.00991 97 4XZ 0.00603 -0.02382 -0.02681 -0.03471 -0.04779 98 4YZ -0.00880 0.00301 -0.03635 0.05585 0.01275 99 11 H 1S 0.03005 0.17714 0.02047 -0.32006 -0.10548 100 2S -0.29324 -0.72277 -0.69409 0.23399 -0.16338 101 12 H 1S 0.29686 -0.27492 -0.11399 -0.21176 -0.12979 102 2S -0.46867 1.08794 0.31912 -0.02414 0.39442 103 13 H 1S -0.26155 -0.04354 0.03359 0.31315 -0.18733 104 2S 0.83079 0.58244 -0.28965 -0.08027 1.15455 105 14 H 1S -0.26135 0.04365 -0.03243 0.31330 -0.18737 106 2S 0.82982 -0.58397 0.28789 -0.08219 1.15473 107 15 C 1S 0.01461 -0.00001 -0.00001 -0.00425 0.01176 108 2S -0.12200 0.00069 -0.00100 -0.79101 -0.10165 109 2PX 0.01017 -0.00019 0.00037 0.27496 0.06512 110 2PY 0.00004 0.00342 0.00624 -0.00003 0.00000 111 2PZ -0.20270 0.00035 -0.00005 -0.15263 -0.02857 112 3S 0.15328 -0.00167 0.00268 2.08159 0.36059 113 3PX -0.20585 0.00033 -0.00017 -0.22262 0.15424 114 3PY -0.00006 0.00903 -0.06146 0.00013 -0.00004 115 3PZ 0.74349 -0.00093 -0.00040 0.09558 -0.05935 116 4XX 0.05567 -0.00005 -0.00006 -0.02245 -0.01684 117 4YY -0.05524 0.00008 -0.00002 -0.03571 0.01916 118 4ZZ -0.00944 0.00001 0.00002 0.00222 0.02531 119 4XY 0.00002 0.01255 0.00059 0.00000 -0.00002 120 4XZ -0.00018 0.00001 -0.00002 -0.01685 0.01493 121 4YZ -0.00002 -0.00488 -0.00418 0.00001 0.00001 122 16 H 1S 0.20706 -0.00034 0.00011 0.16737 0.05291 123 2S -0.04470 0.00048 -0.00090 -0.66446 -0.06467 124 17 H 1S 0.02109 -0.00016 0.00036 0.23788 0.18564 125 2S -0.53368 0.00115 -0.00073 -0.80025 -0.16553 126 18 O 1S -0.00654 -0.00312 -0.00205 -0.00256 0.00884 127 2S 0.06958 0.01705 0.01077 -0.22850 -0.02631 128 2PX -0.09038 0.06270 0.00439 -0.03039 0.07716 129 2PY -0.07756 -0.04293 -0.00085 0.20596 0.15549 130 2PZ -0.05063 0.08836 0.01976 -0.09995 0.08494 131 3S -0.08915 0.10420 0.19088 0.28760 -0.15891 132 3PX 0.06687 -0.00291 0.08767 0.16538 -0.13362 133 3PY 0.21561 0.11036 0.05365 -0.26980 -0.34780 134 3PZ 0.04551 -0.05069 -0.02652 0.06649 -0.12715 135 4XX -0.00991 0.00656 0.01076 -0.07686 -0.00315 136 4YY 0.06136 0.00883 0.01535 -0.06126 -0.03350 137 4ZZ 0.00617 0.00333 -0.01271 -0.09613 0.00735 138 4XY 0.01315 0.01404 0.02013 0.03745 -0.00436 139 4XZ 0.02070 0.00262 -0.01087 0.01820 -0.00750 140 4YZ 0.00501 0.00706 -0.00355 -0.03303 0.01018 141 19 O 1S -0.00652 0.00313 0.00205 -0.00257 0.00884 142 2S 0.06946 -0.01689 -0.01144 -0.22848 -0.02628 143 2PX -0.09052 -0.06246 -0.00431 -0.03049 0.07720 144 2PY 0.07741 -0.04279 -0.00148 -0.20599 -0.15546 145 2PZ -0.05085 -0.08807 -0.01988 -0.10004 0.08492 146 3S -0.08969 -0.10440 -0.19018 0.28790 -0.15897 147 3PX 0.06673 0.00250 -0.08745 0.16564 -0.13373 148 3PY -0.21519 0.11040 0.05475 0.26979 0.34776 149 3PZ 0.04570 0.05050 0.02657 0.06654 -0.12707 150 4XX -0.00995 -0.00643 -0.01096 -0.07682 -0.00314 151 4YY 0.06131 -0.00888 -0.01558 -0.06123 -0.03348 152 4ZZ 0.00615 -0.00321 0.01248 -0.09617 0.00735 153 4XY -0.01309 0.01412 0.02004 -0.03749 0.00435 154 4XZ 0.02072 -0.00268 0.01089 0.01817 -0.00750 155 4YZ -0.00500 0.00702 -0.00346 0.03304 -0.01018 156 20 C 1S -0.00491 0.00326 -0.00749 0.00912 -0.00624 157 2S -0.39752 0.14981 -0.03093 -0.21413 0.36049 158 2PX 0.15082 -0.05281 0.00004 -0.14327 0.00936 159 2PY -0.14586 0.11989 0.09805 -0.13290 0.16693 160 2PZ 0.22997 -0.23787 -0.21030 0.18819 -0.25255 161 3S 0.96465 -0.20374 0.52318 0.49860 -0.83149 162 3PX -0.19172 -0.11937 -0.26700 0.34806 -0.10270 163 3PY 0.39741 -0.54131 -0.67965 0.25432 -0.45260 164 3PZ -0.42834 0.83682 0.78721 -0.44484 0.58989 165 4XX -0.03888 0.01948 0.02130 -0.02175 0.02828 166 4YY -0.01884 0.02144 0.02187 -0.01306 0.01990 167 4ZZ -0.00334 0.00287 -0.02032 0.01897 0.00554 168 4XY 0.02728 -0.00255 -0.00115 0.04095 -0.04941 169 4XZ 0.00387 -0.00816 0.00970 -0.05605 0.00381 170 4YZ -0.05367 0.00741 0.01588 -0.01931 0.05180 171 21 H 1S 0.14559 -0.06567 -0.15910 0.16388 -0.22141 172 2S -0.76080 0.78489 0.69984 -0.68083 0.92296 173 22 C 1S -0.00490 -0.00326 0.00752 0.00909 -0.00625 174 2S -0.39776 -0.14862 0.03118 -0.21442 0.36048 175 2PX 0.15087 0.05269 -0.00067 -0.14326 0.00941 176 2PY 0.14615 0.11940 0.09801 0.13278 -0.16707 177 2PZ 0.23071 0.23710 0.21023 0.18793 -0.25265 178 3S 0.96407 0.20101 -0.52397 0.50001 -0.83144 179 3PX -0.19085 0.11936 0.26806 0.34783 -0.10280 180 3PY -0.39944 -0.54018 -0.67932 -0.25357 0.45297 181 3PZ -0.43119 -0.83516 -0.78714 -0.44390 0.58993 182 4XX -0.03895 -0.01938 -0.02121 -0.02170 0.02829 183 4YY -0.01891 -0.02137 -0.02187 -0.01304 0.01992 184 4ZZ -0.00333 -0.00289 0.02035 0.01888 0.00551 185 4XY -0.02729 -0.00244 -0.00120 -0.04095 0.04942 186 4XZ 0.00388 0.00822 -0.00986 -0.05602 0.00384 187 4YZ 0.05371 0.00727 0.01584 0.01928 -0.05181 188 23 H 1S 0.14587 0.06515 0.15917 0.16344 -0.22164 189 2S -0.76325 -0.78232 -0.69970 -0.68008 0.92333 101 102 103 104 105 V V V V V Eigenvalues -- 0.91949 0.95057 0.96227 0.97338 0.98559 1 1 C 1S -0.00459 -0.00594 -0.00522 0.00837 0.01181 2 2S 0.31152 -0.30301 -0.01776 -0.16827 0.14208 3 2PX -0.04567 -0.04959 -0.03406 -0.02377 0.00375 4 2PY -0.38761 0.27603 -0.01880 0.18984 -0.04397 5 2PZ -0.07832 -0.00676 -0.04945 -0.27818 -0.21106 6 3S -0.66562 0.84177 0.48394 1.70591 -0.72616 7 3PX 0.17117 0.21569 0.16185 -0.24357 -0.21440 8 3PY 0.80643 -0.34719 0.13473 -0.27440 0.19073 9 3PZ -0.05392 -0.19695 0.54722 2.11708 0.57526 10 4XX -0.00387 -0.03730 -0.01880 -0.07711 -0.00590 11 4YY -0.02877 0.02241 -0.00613 0.01800 0.05910 12 4ZZ 0.08432 -0.03673 0.02270 0.07327 -0.02612 13 4XY -0.01547 0.00405 -0.05136 -0.04804 0.02971 14 4XZ 0.01147 0.02585 0.02628 -0.02440 0.00075 15 4YZ -0.01143 -0.00128 -0.01509 -0.02648 0.02528 16 2 H 1S -0.29947 0.18701 -0.04288 0.08067 0.08771 17 2S 0.93939 -0.59436 0.14553 -0.46011 -0.00338 18 3 C 1S -0.00330 -0.00177 -0.00183 -0.00022 0.01004 19 2S 0.29426 -0.23079 -0.13971 0.41389 0.47062 20 2PX 0.03951 0.13860 -0.05348 0.02767 0.07732 21 2PY -0.10518 0.12466 -0.19169 -0.22531 0.08722 22 2PZ 0.09027 -0.16165 -0.06441 -0.03416 0.06206 23 3S -0.45351 0.64489 0.56156 -1.29555 -1.99978 24 3PX -0.12660 -0.22386 -0.10705 -0.43694 0.07638 25 3PY -0.06236 -0.26512 1.00072 1.98292 -0.70000 26 3PZ -0.00051 0.24992 0.60266 1.16839 -0.52140 27 4XX 0.02940 -0.00713 -0.00574 0.01881 0.03157 28 4YY 0.04956 -0.02604 0.02119 0.03615 -0.00084 29 4ZZ -0.03564 0.00574 -0.02245 -0.00813 0.03673 30 4XY -0.03043 -0.01271 -0.01629 -0.00656 0.02413 31 4XZ 0.00680 -0.00225 0.02805 0.02086 -0.02832 32 4YZ 0.04623 -0.02890 0.00579 -0.00983 -0.03069 33 4 C 1S -0.00330 -0.00178 0.00184 0.00021 -0.01005 34 2S 0.29414 -0.23101 0.13985 -0.41408 -0.47087 35 2PX 0.03953 0.13851 0.05336 -0.02771 -0.07740 36 2PY 0.10529 -0.12449 -0.19159 -0.22533 0.08714 37 2PZ 0.09011 -0.16171 0.06449 0.03423 -0.06199 38 3S -0.45328 0.64570 -0.56226 1.29584 2.00100 39 3PX -0.12680 -0.22399 0.10738 0.43735 -0.07640 40 3PY 0.06183 0.26385 1.00014 1.98254 -0.69926 41 3PZ 0.00021 0.25064 -0.60296 -1.16897 0.52127 42 4XX 0.02941 -0.00714 0.00574 -0.01883 -0.03157 43 4YY 0.04954 -0.02601 -0.02118 -0.03618 0.00081 44 4ZZ -0.03565 0.00568 0.02247 0.00815 -0.03674 45 4XY 0.03044 0.01272 -0.01632 -0.00658 0.02416 46 4XZ 0.00679 -0.00221 -0.02804 -0.02086 0.02832 47 4YZ -0.04626 0.02891 0.00582 -0.00980 -0.03075 48 5 C 1S -0.00458 -0.00594 0.00522 -0.00838 -0.01181 49 2S 0.31140 -0.30324 0.01763 0.16825 -0.14176 50 2PX -0.04560 -0.04966 0.03406 0.02391 -0.00372 51 2PY 0.38765 -0.27610 -0.01880 0.18982 -0.04379 52 2PZ -0.07843 -0.00677 0.04941 0.27818 0.21120 53 3S -0.66475 0.84310 -0.48357 -1.70619 0.72501 54 3PX 0.17115 0.21583 -0.16211 0.24278 0.21457 55 3PY -0.80681 0.34702 0.13473 -0.27471 0.19020 56 3PZ -0.05338 -0.19639 -0.54691 -2.11700 -0.57613 57 4XX -0.00386 -0.03732 0.01880 0.07710 0.00591 58 4YY -0.02878 0.02240 0.00612 -0.01798 -0.05907 59 4ZZ 0.08432 -0.03670 -0.02271 -0.07330 0.02612 60 4XY 0.01546 -0.00401 -0.05136 -0.04805 0.02967 61 4XZ 0.01147 0.02585 -0.02627 0.02439 -0.00076 62 4YZ 0.01146 0.00129 -0.01511 -0.02651 0.02532 63 6 H 1S -0.29943 0.18711 0.04281 -0.08063 -0.08768 64 2S 0.93947 -0.59450 -0.14561 0.45991 0.00380 65 7 C 1S 0.01139 0.00821 0.02506 -0.00753 0.00997 66 2S -0.21552 -0.39447 -0.70426 0.17443 -0.18460 67 2PX -0.15060 -0.30683 -0.20015 0.03999 -0.10949 68 2PY 0.00982 0.19619 0.21219 0.01803 0.17254 69 2PZ -0.17933 0.19503 0.25208 -0.08232 0.02689 70 3S 0.19480 0.80530 1.64229 0.02219 0.49426 71 3PX 0.39656 0.58460 0.11407 -0.74170 0.05435 72 3PY -0.03930 -0.16873 -0.43285 -0.55876 -0.90883 73 3PZ 0.22566 -0.31983 -0.75633 -0.12923 0.16138 74 4XX 0.03285 0.00017 0.02843 0.10919 -0.03225 75 4YY -0.04088 -0.07175 -0.04729 0.00709 -0.02117 76 4ZZ -0.01777 0.00944 -0.04870 -0.09484 0.03777 77 4XY 0.00980 -0.00391 -0.01982 -0.01477 -0.00561 78 4XZ 0.02099 0.03068 0.06515 -0.03661 -0.00147 79 4YZ 0.03207 0.06579 0.00837 -0.02979 0.01079 80 8 H 1S 0.10633 0.38359 0.32173 -0.45470 0.25592 81 2S 0.05733 -0.74663 -1.05335 0.37201 -0.51820 82 9 H 1S 0.15869 0.21074 0.54829 0.14272 0.07348 83 2S -0.47321 -0.66890 -0.93357 -0.00504 -0.35361 84 10 C 1S 0.01139 0.00821 -0.02506 0.00752 -0.00996 85 2S -0.21547 -0.39446 0.70395 -0.17490 0.18495 86 2PX -0.15052 -0.30691 0.19995 -0.04008 0.10967 87 2PY -0.00985 -0.19608 0.21202 0.01797 0.17259 88 2PZ -0.17914 0.19509 -0.25215 0.08237 -0.02704 89 3S 0.19471 0.80526 -1.64147 -0.02089 -0.49532 90 3PX 0.39644 0.58487 -0.11378 0.74181 -0.05455 91 3PY 0.03935 0.16869 -0.43236 -0.55836 -0.90910 92 3PZ 0.22486 -0.32028 0.75649 0.12948 -0.16099 93 4XX 0.03286 0.00024 -0.02847 -0.10920 0.03226 94 4YY -0.04090 -0.07180 0.04725 -0.00717 0.02122 95 4ZZ -0.01777 0.00942 0.04873 0.09484 -0.03777 96 4XY -0.00979 0.00394 -0.01983 -0.01477 -0.00560 97 4XZ 0.02097 0.03067 -0.06511 0.03667 0.00142 98 4YZ -0.03205 -0.06574 0.00837 -0.02975 0.01076 99 11 H 1S 0.10624 0.38332 -0.32160 0.45481 -0.25604 100 2S 0.05705 -0.74639 1.05303 -0.37235 0.51850 101 12 H 1S 0.15860 0.21083 -0.54819 -0.14266 -0.07357 102 2S -0.47292 -0.66931 0.93322 0.00465 0.35410 103 13 H 1S -0.28602 0.09424 -0.12568 -0.16347 0.17200 104 2S 0.34980 -0.49392 0.03154 0.39382 0.24633 105 14 H 1S -0.28601 0.09409 0.12573 0.16354 -0.17213 106 2S 0.34954 -0.49390 -0.03128 -0.39393 -0.24638 107 15 C 1S -0.00176 -0.00922 0.00000 0.00000 0.00001 108 2S -0.63042 -0.22667 0.00002 0.00001 0.00016 109 2PX 0.31088 0.17992 -0.00005 0.00007 -0.00003 110 2PY -0.00003 0.00001 -0.05367 -0.07030 0.11004 111 2PZ -0.09710 0.10641 0.00003 -0.00003 -0.00006 112 3S 1.69406 0.75646 -0.00006 0.00018 -0.00041 113 3PX -0.24897 -0.10072 0.00005 0.00004 -0.00002 114 3PY 0.00001 -0.00008 0.19200 0.09752 -0.42796 115 3PZ 0.02680 -0.62198 -0.00003 -0.00004 0.00027 116 4XX -0.03714 -0.07262 0.00001 -0.00002 0.00002 117 4YY -0.04323 0.02755 0.00000 0.00003 0.00000 118 4ZZ 0.02589 0.02303 -0.00001 0.00001 0.00000 119 4XY -0.00001 0.00002 -0.02466 -0.05423 0.03406 120 4XZ 0.00281 -0.00558 -0.00001 0.00000 0.00001 121 4YZ 0.00000 0.00001 -0.00082 0.03206 0.04365 122 16 H 1S 0.18756 -0.03792 -0.00004 0.00002 0.00004 123 2S -0.64848 -0.37995 0.00004 -0.00003 0.00016 124 17 H 1S 0.30389 0.15598 -0.00006 0.00006 0.00000 125 2S -0.72388 0.04732 0.00009 -0.00007 -0.00007 126 18 O 1S 0.00305 0.00300 0.00211 -0.00135 0.00231 127 2S -0.08004 -0.08935 -0.10187 -0.19501 0.21938 128 2PX 0.11508 0.02838 -0.01998 0.04352 0.05844 129 2PY 0.15135 0.10390 0.08890 0.23637 -0.06532 130 2PZ 0.04851 -0.02423 -0.11121 0.14176 0.32051 131 3S 0.01609 0.16720 0.02030 0.54841 -0.29815 132 3PX -0.06910 0.06677 -0.10289 -0.01609 0.03511 133 3PY -0.27603 -0.22154 -0.18434 -0.29848 0.15369 134 3PZ -0.05886 0.03321 0.16017 -0.23823 -0.59695 135 4XX -0.03934 0.01363 -0.04774 -0.07278 0.10712 136 4YY -0.02901 -0.06257 -0.02846 -0.02163 0.07285 137 4ZZ -0.02122 -0.03376 -0.02375 -0.07955 0.03751 138 4XY 0.02842 -0.00123 -0.01336 0.00088 0.01075 139 4XZ -0.00961 -0.01254 0.00891 -0.01056 -0.01984 140 4YZ -0.01981 -0.01956 0.00567 0.00001 -0.00770 141 19 O 1S 0.00305 0.00299 -0.00211 0.00136 -0.00232 142 2S -0.08007 -0.08955 0.10187 0.19497 -0.21932 143 2PX 0.11509 0.02833 0.01997 -0.04350 -0.05852 144 2PY -0.15136 -0.10399 0.08893 0.23624 -0.06526 145 2PZ 0.04849 -0.02429 0.11121 -0.14186 -0.32055 146 3S 0.01616 0.16778 -0.02031 -0.54834 0.29808 147 3PX -0.06911 0.06682 0.10292 0.01615 -0.03508 148 3PY 0.27599 0.22160 -0.18432 -0.29821 0.15351 149 3PZ -0.05882 0.03333 -0.16022 0.23833 0.59706 150 4XX -0.03937 0.01355 0.04774 0.07281 -0.10713 151 4YY -0.02904 -0.06263 0.02847 0.02158 -0.07283 152 4ZZ -0.02120 -0.03381 0.02374 0.07952 -0.03748 153 4XY -0.02841 0.00124 -0.01337 0.00088 0.01077 154 4XZ -0.00960 -0.01253 -0.00890 0.01055 0.01984 155 4YZ 0.01981 0.01955 0.00567 0.00003 -0.00772 156 20 C 1S 0.00373 0.00231 0.00986 0.01329 -0.00073 157 2S 0.12454 0.24944 0.19018 -0.04694 -0.64280 158 2PX -0.09306 -0.15016 0.04027 0.05837 -0.02024 159 2PY 0.03907 0.07761 -0.07899 0.05723 0.05211 160 2PZ 0.04481 -0.06234 0.08614 0.00467 0.26758 161 3S -0.18143 -0.67274 -1.06340 0.19859 2.50813 162 3PX 0.15097 0.30307 0.07899 -0.63717 -0.40980 163 3PY -0.08828 -0.29808 0.66506 -0.29480 -0.62072 164 3PZ -0.02558 0.14316 -0.52785 0.19391 -0.72070 165 4XX 0.02842 0.00520 -0.00124 -0.01167 -0.00743 166 4YY -0.00141 0.00942 -0.00905 0.00977 0.00059 167 4ZZ 0.00308 0.00925 0.01372 0.01911 -0.02251 168 4XY -0.02314 0.01128 0.01150 0.00042 -0.00701 169 4XZ -0.02627 -0.01702 0.00279 0.01189 -0.01175 170 4YZ -0.01464 0.07993 -0.00316 -0.00798 -0.01047 171 21 H 1S 0.01097 -0.15510 0.05320 0.17768 0.18530 172 2S 0.05171 0.57675 -0.43563 0.10268 -0.86959 173 22 C 1S 0.00373 0.00231 -0.00986 -0.01328 0.00073 174 2S 0.12464 0.24980 -0.19021 0.04707 0.64276 175 2PX -0.09305 -0.15008 -0.04024 -0.05847 0.02042 176 2PY -0.03900 -0.07768 -0.07906 0.05721 0.05216 177 2PZ 0.04491 -0.06250 -0.08624 -0.00456 -0.26748 178 3S -0.18160 -0.67367 1.06319 -0.19885 -2.50777 179 3PX 0.15095 0.30265 -0.07908 0.63728 0.40935 180 3PY 0.08822 0.29829 0.66528 -0.29465 -0.62097 181 3PZ -0.02572 0.14388 0.52800 -0.19407 0.72054 182 4XX 0.02842 0.00521 0.00123 0.01166 0.00744 183 4YY -0.00141 0.00943 0.00904 -0.00977 -0.00057 184 4ZZ 0.00310 0.00928 -0.01370 -0.01906 0.02248 185 4XY 0.02313 -0.01127 0.01148 0.00045 -0.00695 186 4XZ -0.02628 -0.01703 -0.00279 -0.01190 0.01177 187 4YZ 0.01465 -0.07993 -0.00316 -0.00800 -0.01045 188 23 H 1S 0.01110 -0.15510 -0.05323 -0.17760 -0.18530 189 2S 0.05156 0.57744 0.43586 -0.10274 0.86928 106 107 108 109 110 V V V V V Eigenvalues -- 1.01133 1.05343 1.07616 1.12038 1.12969 1 1 C 1S -0.00566 -0.00338 0.01648 0.00761 0.00635 2 2S -0.48272 -0.25506 0.05837 0.61421 0.39210 3 2PX 0.11001 0.03867 0.11551 -0.14465 -0.00055 4 2PY 0.04357 0.00375 -0.04985 -0.02630 -0.04885 5 2PZ -0.08659 0.12295 0.12829 0.13258 0.02120 6 3S 1.94323 0.18321 -0.89624 -2.09849 -1.58785 7 3PX -0.27115 0.33441 0.10026 0.46055 -0.15635 8 3PY -0.15683 0.67630 -0.28404 -0.41926 -0.55299 9 3PZ 1.00226 -0.89466 -0.71271 -1.01365 -0.01976 10 4XX 0.01339 -0.09737 0.04939 0.03118 0.08625 11 4YY -0.08139 0.08018 -0.01167 0.03434 -0.00402 12 4ZZ 0.02779 -0.01443 -0.01841 -0.02005 -0.03881 13 4XY -0.02211 0.03290 -0.01678 -0.00425 0.06998 14 4XZ 0.02108 0.03605 0.00037 -0.03594 -0.01505 15 4YZ -0.00759 -0.04070 -0.00562 0.01070 0.01083 16 2 H 1S -0.12906 0.35143 -0.02037 -0.06619 -0.18961 17 2S -0.19417 -0.08083 0.07436 0.23511 0.12669 18 3 C 1S -0.01225 -0.01782 -0.00088 -0.01791 -0.01863 19 2S -0.25356 -0.46996 -0.26327 -0.56966 -0.57946 20 2PX 0.10731 0.18209 0.03423 -0.01039 -0.01570 21 2PY -0.17244 0.19595 -0.00221 0.03416 -0.08305 22 2PZ -0.16649 0.01379 0.00175 0.08430 0.13582 23 3S 0.94818 1.63481 1.27427 2.13026 1.08440 24 3PX -0.47111 -0.43274 0.22177 0.13409 0.18740 25 3PY 1.85668 -1.08511 -0.14423 -0.46745 0.22539 26 3PZ 1.14236 0.23178 -0.57194 -0.77080 -0.74570 27 4XX 0.01237 0.01702 -0.00577 0.01738 0.06982 28 4YY 0.01804 -0.01081 -0.00340 -0.08720 -0.09317 29 4ZZ -0.06836 -0.06250 0.00049 0.00409 -0.03707 30 4XY -0.00526 -0.08432 -0.00270 0.00967 0.08914 31 4XZ 0.02145 0.00017 0.01905 0.01582 -0.02447 32 4YZ 0.00002 0.00551 0.00296 0.06777 0.03650 33 4 C 1S 0.01226 -0.01782 0.00087 -0.01789 -0.01862 34 2S 0.25350 -0.46996 0.26337 -0.56941 -0.57936 35 2PX -0.10722 0.18204 -0.03415 -0.01039 -0.01561 36 2PY -0.17245 -0.19599 -0.00224 -0.03424 0.08296 37 2PZ 0.16646 0.01388 -0.00176 0.08433 0.13574 38 3S -0.94802 1.63483 -1.27502 2.12948 1.08531 39 3PX 0.47117 -0.43217 -0.22210 0.13262 0.18689 40 3PY 1.85654 1.08550 -0.14392 0.46804 -0.22579 41 3PZ -1.14249 0.23035 0.57257 -0.76847 -0.74499 42 4XX -0.01238 0.01706 0.00579 0.01728 0.06972 43 4YY -0.01804 -0.01084 0.00345 -0.08723 -0.09315 44 4ZZ 0.06836 -0.06251 -0.00055 0.00421 -0.03697 45 4XY -0.00526 0.08431 -0.00268 -0.00962 -0.08916 46 4XZ -0.02145 0.00012 -0.01907 0.01593 -0.02440 47 4YZ 0.00006 -0.00550 0.00300 -0.06785 -0.03653 48 5 C 1S 0.00566 -0.00337 -0.01649 0.00760 0.00635 49 2S 0.48260 -0.25514 -0.05900 0.61551 0.39272 50 2PX -0.10994 0.03872 -0.11542 -0.14497 -0.00063 51 2PY 0.04359 -0.00353 -0.04984 0.02577 0.04839 52 2PZ 0.08659 0.12291 -0.12835 0.13263 0.02123 53 3S -1.94299 0.18238 0.89794 -2.09882 -1.58813 54 3PX 0.27084 0.33436 -0.10032 0.46176 -0.15581 55 3PY -0.15729 -0.67682 -0.28462 0.41935 0.55473 56 3PZ -1.00224 -0.89480 0.71322 -1.01336 -0.02007 57 4XX -0.01343 -0.09735 -0.04946 0.03097 0.08620 58 4YY 0.08141 0.08021 0.01169 0.03450 -0.00401 59 4ZZ -0.02778 -0.01447 0.01841 -0.01989 -0.03873 60 4XY -0.02210 -0.03288 -0.01682 0.00434 -0.06992 61 4XZ -0.02106 0.03610 -0.00031 -0.03613 -0.01518 62 4YZ -0.00762 0.04068 -0.00558 -0.01064 -0.01082 63 6 H 1S 0.12914 0.35151 0.02060 -0.06611 -0.18994 64 2S 0.19412 -0.08062 -0.07453 0.23485 0.12606 65 7 C 1S -0.00787 0.00180 -0.00037 0.00444 -0.00759 66 2S -0.10853 0.30124 0.00428 0.02633 -0.13576 67 2PX -0.05111 0.13019 0.00565 0.11805 0.08243 68 2PY -0.00845 -0.01763 -0.04175 -0.05592 -0.02273 69 2PZ 0.03555 -0.17458 0.06257 0.13851 0.18888 70 3S 0.60054 -1.23030 0.09679 -0.30689 0.71322 71 3PX 0.08937 0.17911 0.07250 -0.32480 -0.46152 72 3PY 0.06868 0.11239 0.38056 0.27677 -0.07590 73 3PZ -0.25808 0.08642 -0.09199 -0.17418 -0.23272 74 4XX 0.01778 0.03251 -0.00947 0.00133 -0.04856 75 4YY -0.00184 0.04884 0.00453 -0.00922 -0.02350 76 4ZZ -0.03099 -0.04389 0.01449 0.01692 0.05310 77 4XY -0.00475 -0.02496 0.00660 0.01106 -0.03048 78 4XZ 0.00643 -0.06070 0.00500 0.01926 -0.02582 79 4YZ -0.01707 0.09322 -0.00046 -0.03589 -0.06468 80 8 H 1S -0.11756 -0.15187 0.03939 0.04297 -0.02163 81 2S -0.05248 0.45516 -0.05965 -0.12385 -0.38576 82 9 H 1S 0.00978 -0.14384 -0.03362 0.06434 0.01658 83 2S -0.17964 0.22764 0.11813 0.28362 0.22184 84 10 C 1S 0.00787 0.00179 0.00037 0.00452 -0.00754 85 2S 0.10842 0.30138 -0.00412 0.02732 -0.13516 86 2PX 0.05105 0.13015 -0.00564 0.11853 0.08260 87 2PY -0.00846 0.01766 -0.04180 0.05592 0.02279 88 2PZ -0.03570 -0.17464 -0.06270 0.13841 0.18892 89 3S -0.60037 -1.23066 -0.09720 -0.31050 0.71187 90 3PX -0.08917 0.17929 -0.07226 -0.32751 -0.46283 91 3PY 0.06885 -0.11249 0.38080 -0.27677 0.07500 92 3PZ 0.25839 0.08647 0.09181 -0.17412 -0.23259 93 4XX -0.01777 0.03250 0.00947 0.00159 -0.04847 94 4YY 0.00182 0.04878 -0.00449 -0.00917 -0.02341 95 4ZZ 0.03097 -0.04381 -0.01452 0.01676 0.05303 96 4XY -0.00477 0.02493 0.00666 -0.01107 0.03042 97 4XZ -0.00642 -0.06073 -0.00509 0.01926 -0.02581 98 4YZ -0.01708 -0.09328 -0.00055 0.03594 0.06476 99 11 H 1S 0.11752 -0.15205 -0.03954 0.04291 -0.02152 100 2S 0.05275 0.45550 0.05986 -0.12286 -0.38521 101 12 H 1S -0.00982 -0.14395 0.03349 0.06517 0.01704 102 2S 0.17944 0.22770 -0.11813 0.28487 0.22254 103 13 H 1S -0.04814 -0.31581 0.05797 0.01502 0.12027 104 2S -0.16519 -0.57649 -0.00087 -0.07546 0.11657 105 14 H 1S 0.04810 -0.31552 -0.05816 0.01402 0.12000 106 2S 0.16484 -0.57618 0.00070 -0.07616 0.11631 107 15 C 1S 0.00000 -0.00528 -0.00002 0.05235 -0.05098 108 2S -0.00004 -0.08692 -0.00030 0.81814 -0.78570 109 2PX 0.00010 0.22093 0.00004 0.16818 0.10886 110 2PY 0.16908 -0.00002 -0.12327 -0.00016 -0.00003 111 2PZ 0.00002 -0.07485 -0.00006 0.07337 0.00856 112 3S 0.00013 0.40686 0.00053 -1.40403 1.64975 113 3PX -0.00012 -0.15066 -0.00012 -0.15847 -0.25122 114 3PY -0.56922 0.00008 0.52679 0.00024 -0.00004 115 3PZ -0.00008 0.12863 0.00030 -0.57992 -0.19258 116 4XX -0.00003 -0.08742 -0.00002 0.02825 -0.20961 117 4YY 0.00000 0.02557 -0.00006 0.10918 -0.00381 118 4ZZ 0.00001 0.02370 0.00000 0.02918 0.03405 119 4XY 0.06236 -0.00004 0.05629 -0.00005 -0.00004 120 4XZ 0.00002 0.04278 0.00005 -0.07605 0.09096 121 4YZ 0.02636 -0.00007 0.19726 0.00008 -0.00005 122 16 H 1S 0.00006 0.14555 -0.00001 0.09509 -0.08847 123 2S -0.00014 -0.23270 -0.00016 0.08142 -0.55411 124 17 H 1S 0.00008 0.09881 -0.00004 0.20892 0.00244 125 2S -0.00007 -0.27746 -0.00033 0.53726 -0.37923 126 18 O 1S -0.01097 0.00403 -0.00323 0.00408 0.00960 127 2S 0.21404 0.13383 -0.26011 -0.02730 0.20281 128 2PX -0.08257 0.13821 0.24219 -0.17342 0.12446 129 2PY -0.31244 0.04462 0.12092 0.28210 -0.23596 130 2PZ 0.23528 0.04132 0.32221 -0.12917 -0.05300 131 3S -0.27845 -0.21641 0.26785 0.14289 -0.58527 132 3PX 0.35624 -0.13209 -0.57816 0.22594 -0.11823 133 3PY 0.54110 0.01231 -0.34039 -0.45950 0.36151 134 3PZ -0.39129 0.02119 -0.40840 0.32232 0.16069 135 4XX 0.10162 0.05193 -0.01145 0.00702 0.13808 136 4YY -0.00617 -0.00952 -0.06237 0.02030 -0.06402 137 4ZZ 0.09334 0.06534 -0.15918 -0.07796 0.11541 138 4XY -0.02737 -0.03286 0.01450 -0.04613 -0.01558 139 4XZ 0.03508 -0.03612 0.11676 -0.02195 -0.01777 140 4YZ 0.01414 -0.00336 -0.02750 -0.00974 0.00060 141 19 O 1S 0.01097 0.00403 0.00323 0.00410 0.00961 142 2S -0.21402 0.13384 0.26019 -0.02681 0.20290 143 2PX 0.08268 0.13828 -0.24191 -0.17368 0.12449 144 2PY -0.31251 -0.04454 0.12118 -0.28153 0.23618 145 2PZ -0.23525 0.04171 -0.32214 -0.12918 -0.05292 146 3S 0.27840 -0.21646 -0.26793 0.14107 -0.58600 147 3PX -0.35639 -0.13215 0.57780 0.22591 -0.11856 148 3PY 0.54112 -0.01246 -0.34087 0.45824 -0.36177 149 3PZ 0.39135 0.02062 0.40829 0.32244 0.16067 150 4XX -0.10161 0.05201 0.01147 0.00721 0.13818 151 4YY 0.00616 -0.00954 0.06236 0.02042 -0.06401 152 4ZZ -0.09334 0.06530 0.15925 -0.07777 0.11538 153 4XY -0.02734 0.03286 0.01450 0.04611 0.01553 154 4XZ -0.03510 -0.03603 -0.11678 -0.02194 -0.01769 155 4YZ 0.01415 0.00338 -0.02752 0.00967 -0.00061 156 20 C 1S 0.01206 0.01974 0.00241 -0.01327 0.01068 157 2S 0.49471 0.16880 0.42422 0.10544 0.37557 158 2PX 0.01275 -0.02776 0.16504 0.02646 0.09732 159 2PY 0.02535 -0.15426 -0.10223 0.06205 -0.04484 160 2PZ -0.01016 0.22997 0.07961 0.09272 0.07942 161 3S -0.69466 0.09705 -2.26549 -0.04240 -0.17801 162 3PX -0.42191 -0.08942 0.12820 -0.24080 -0.05745 163 3PY -0.10732 0.35139 1.61309 -0.25517 0.35272 164 3PZ 0.65458 -0.37872 -1.17958 0.03196 -0.13608 165 4XX 0.05504 0.03032 0.06586 -0.09506 0.00079 166 4YY 0.01491 0.03872 -0.01311 0.00410 0.05308 167 4ZZ 0.04773 -0.03890 -0.05624 0.06807 -0.02819 168 4XY -0.00484 -0.04592 -0.03776 -0.06906 -0.03432 169 4XZ -0.09752 0.00822 0.02845 -0.02211 -0.02331 170 4YZ -0.02183 -0.01032 0.03340 -0.02462 0.07036 171 21 H 1S 0.13592 0.12895 -0.39397 0.13683 -0.11543 172 2S 0.41760 -0.44711 -0.30556 -0.03887 0.04149 173 22 C 1S -0.01204 0.01974 -0.00239 -0.01326 0.01070 174 2S -0.49463 0.16912 -0.42412 0.10405 0.37512 175 2PX -0.01282 -0.02766 -0.16503 0.02589 0.09711 176 2PY 0.02543 0.15419 -0.10212 -0.06269 0.04466 177 2PZ 0.01026 0.23002 -0.07952 0.09289 0.07951 178 3S 0.69479 0.09662 2.26553 -0.03640 -0.17724 179 3PX 0.42201 -0.08968 -0.12827 -0.23930 -0.05645 180 3PY -0.10753 -0.35138 1.61272 0.25961 -0.35239 181 3PZ -0.65465 -0.37898 1.17929 0.03019 -0.13760 182 4XX -0.05505 0.03040 -0.06577 -0.09500 0.00088 183 4YY -0.01491 0.03873 0.01315 0.00412 0.05307 184 4ZZ -0.04769 -0.03894 0.05615 0.06797 -0.02831 185 4XY -0.00480 0.04594 -0.03781 0.06902 0.03435 186 4XZ 0.09751 0.00819 -0.02847 -0.02207 -0.02325 187 4YZ -0.02183 0.01030 0.03333 0.02452 -0.07042 188 23 H 1S -0.13582 0.12875 0.39391 0.13635 -0.11594 189 2S -0.41785 -0.44682 0.30544 -0.03870 0.04119 111 112 113 114 115 V V V V V Eigenvalues -- 1.14031 1.14813 1.19960 1.20299 1.25153 1 1 C 1S 0.00040 -0.03050 0.00066 0.01807 -0.02269 2 2S -0.48289 -0.55198 0.17720 0.14861 -0.44890 3 2PX 0.09388 -0.03392 -0.12340 -0.06414 0.09827 4 2PY -0.23592 -0.11162 -0.12758 -0.37850 0.02487 5 2PZ -0.07306 0.00448 -0.05098 -0.04354 0.00612 6 3S 0.30970 2.12410 -0.57507 -1.71135 0.84880 7 3PX -0.57971 0.31589 0.05409 0.53627 -0.73390 8 3PY 0.44789 0.55922 0.56215 1.79130 -0.18665 9 3PZ 0.25114 -0.07735 0.14737 0.07670 0.55781 10 4XX 0.05138 -0.02251 -0.10473 -0.06338 -0.02819 11 4YY -0.04496 -0.03287 0.08606 0.13644 -0.00658 12 4ZZ -0.04505 -0.00944 0.01638 -0.02788 -0.03851 13 4XY 0.04813 -0.02058 0.06520 0.00110 -0.01037 14 4XZ 0.07618 0.04139 0.01786 0.07267 -0.04166 15 4YZ 0.02984 0.00387 -0.00167 -0.06610 0.02958 16 2 H 1S 0.02347 -0.10246 0.11209 0.54318 -0.11359 17 2S 0.16230 0.03478 0.27431 0.85402 -0.30958 18 3 C 1S 0.00073 0.01034 -0.00790 -0.01088 0.00996 19 2S 0.11923 0.38182 -0.00297 -0.34142 0.07734 20 2PX -0.04008 -0.06526 -0.01333 -0.12718 0.09267 21 2PY -0.04159 -0.05407 0.03289 -0.07530 0.02308 22 2PZ 0.00595 0.00944 -0.02584 0.15357 -0.07798 23 3S -0.76899 -1.15729 0.17689 -0.03959 -0.64645 24 3PX 0.52556 -0.06260 -0.14102 0.26697 -0.17558 25 3PY 0.21034 0.16379 -0.29741 -0.73846 0.15672 26 3PZ -0.72338 0.39463 0.21292 -0.98507 0.52296 27 4XX 0.04352 -0.01552 -0.00069 0.03702 -0.03397 28 4YY 0.00508 0.04663 0.01640 -0.01093 0.04269 29 4ZZ -0.02909 0.01730 -0.03755 -0.06258 0.01594 30 4XY 0.02939 -0.05021 -0.01015 -0.01464 0.14151 31 4XZ -0.05654 -0.00745 -0.07824 -0.00959 -0.02793 32 4YZ -0.04874 -0.05247 0.00972 -0.03753 0.00605 33 4 C 1S -0.00070 0.01032 -0.00803 0.01079 0.00993 34 2S -0.11852 0.38092 -0.00695 0.34123 0.07678 35 2PX 0.04044 -0.06496 -0.01465 0.12725 0.09264 36 2PY -0.04196 0.05388 -0.03211 -0.07587 -0.02306 37 2PZ -0.00648 0.00928 -0.02423 -0.15392 -0.07790 38 3S 0.76758 -1.15234 0.17812 0.04199 -0.64579 39 3PX -0.52601 -0.06520 -0.13804 -0.26898 -0.17594 40 3PY 0.21099 -0.16318 0.30459 -0.73433 -0.15620 41 3PZ 0.72482 0.39854 0.20211 0.98808 0.52298 42 4XX -0.04360 -0.01569 -0.00030 -0.03705 -0.03396 43 4YY -0.00492 0.04661 0.01627 0.01112 0.04272 44 4ZZ 0.02904 0.01735 -0.03823 0.06221 0.01583 45 4XY 0.02939 0.05034 0.01027 -0.01461 -0.14148 46 4XZ 0.05653 -0.00720 -0.07835 0.00881 -0.02790 47 4YZ -0.04876 0.05222 -0.00933 -0.03763 -0.00604 48 5 C 1S -0.00031 -0.03050 0.00084 -0.01807 -0.02268 49 2S 0.48310 -0.55000 0.17875 -0.14710 -0.44886 50 2PX -0.09345 -0.03421 -0.12405 0.06289 0.09820 51 2PY -0.23650 0.11052 0.13155 -0.37718 -0.02458 52 2PZ 0.07278 0.00482 -0.05153 0.04316 0.00610 53 3S -0.31096 2.12313 -0.59327 1.70545 0.84799 54 3PX 0.57786 0.31775 0.05951 -0.53598 -0.73328 55 3PY 0.44813 -0.55692 -0.58059 1.78501 0.18511 56 3PZ -0.24915 -0.07853 0.14830 -0.07563 0.55811 57 4XX -0.05150 -0.02265 -0.10535 0.06225 -0.02830 58 4YY 0.04500 -0.03274 0.08746 -0.13552 -0.00648 59 4ZZ 0.04522 -0.00927 0.01606 0.02801 -0.03847 60 4XY 0.04811 0.02073 -0.06524 0.00038 0.01035 61 4XZ -0.07620 0.04105 0.01866 -0.07253 -0.04157 62 4YZ 0.02989 -0.00377 0.00234 -0.06606 -0.02949 63 6 H 1S -0.02263 -0.10270 0.11771 -0.54183 -0.11311 64 2S -0.16313 0.03390 0.28320 -0.85121 -0.30881 65 7 C 1S -0.03035 0.02176 -0.02580 0.01268 -0.04971 66 2S -0.35332 0.37094 -0.41406 0.14687 -1.01102 67 2PX -0.15372 0.12436 0.10006 0.16907 0.18906 68 2PY -0.00281 -0.04701 -0.01515 -0.05195 -0.10144 69 2PZ -0.02895 -0.01082 -0.02774 -0.02005 -0.03552 70 3S 1.22358 -1.52440 0.96320 -1.45872 2.07961 71 3PX 0.84636 0.03312 -0.07443 -0.71371 -0.42234 72 3PY -0.28699 0.37013 -0.31515 -1.11188 -0.20674 73 3PZ 0.19304 -0.30392 -0.09300 -0.40874 0.15245 74 4XX -0.08620 0.00639 0.00538 0.07625 -0.05033 75 4YY -0.01138 0.03127 -0.03830 -0.01753 -0.08257 76 4ZZ 0.04022 0.02236 -0.03338 -0.04602 -0.02753 77 4XY -0.01936 -0.07486 -0.03723 -0.05611 0.01040 78 4XZ 0.00155 0.01788 -0.08423 0.00357 0.03987 79 4YZ 0.01209 0.01885 0.10109 0.04689 -0.05644 80 8 H 1S -0.00749 0.05963 -0.11756 -0.16995 -0.16689 81 2S -0.29406 0.16038 -0.32564 -0.09201 -0.35617 82 9 H 1S -0.29812 0.06840 -0.17916 0.11352 -0.17687 83 2S -0.48506 0.29108 -0.07036 0.24663 -0.14696 84 10 C 1S 0.03027 0.02188 -0.02566 -0.01299 -0.04970 85 2S 0.35196 0.37227 -0.41247 -0.15216 -1.01091 86 2PX 0.15275 0.12489 0.10178 -0.16800 0.18926 87 2PY -0.00316 0.04696 0.01568 -0.05177 0.10150 88 2PZ 0.02820 -0.01079 -0.02794 0.01961 -0.03561 89 3S -1.21818 -1.52881 0.94798 1.47050 2.07817 90 3PX -0.84472 0.03027 -0.08187 0.71319 -0.42315 91 3PY -0.28524 -0.37163 0.32681 -1.10802 0.20770 92 3PZ -0.19055 -0.30392 -0.09743 0.40859 0.15200 93 4XX 0.08625 0.00667 0.00612 -0.07627 -0.05022 94 4YY 0.01131 0.03131 -0.03856 0.01707 -0.08255 95 4ZZ -0.04044 0.02227 -0.03372 0.04565 -0.02766 96 4XY -0.01966 0.07476 0.03777 -0.05570 -0.01031 97 4XZ -0.00164 0.01783 -0.08422 -0.00436 0.03988 98 4YZ 0.01194 -0.01881 -0.10158 0.04592 0.05643 99 11 H 1S 0.00724 0.05987 -0.11926 0.16863 -0.16708 100 2S 0.29456 0.16165 -0.32675 0.08849 -0.35620 101 12 H 1S 0.29769 0.06943 -0.17792 -0.11561 -0.17674 102 2S 0.48266 0.29284 -0.06784 -0.24787 -0.14664 103 13 H 1S 0.36995 -0.06963 -0.13147 0.06507 -0.01865 104 2S 0.32715 0.13787 -0.18736 0.21509 -0.26594 105 14 H 1S -0.36996 -0.07138 -0.13067 -0.06665 -0.01881 106 2S -0.32794 0.13593 -0.18515 -0.21770 -0.26614 107 15 C 1S -0.00004 0.00533 -0.03742 -0.00017 0.03727 108 2S -0.00070 0.08004 -0.59451 -0.00267 0.59549 109 2PX -0.00038 0.04559 -0.08265 -0.00041 -0.02461 110 2PY -0.08545 -0.00011 -0.00031 0.05383 0.00003 111 2PZ 0.00001 -0.04807 0.14555 0.00073 -0.07812 112 3S 0.00119 -0.28223 1.68973 0.00798 -1.71749 113 3PX 0.00065 -0.17367 -0.16469 -0.00075 -0.00872 114 3PY 0.01208 0.00002 0.00142 -0.28559 0.00030 115 3PZ 0.00159 -0.44338 -0.52699 -0.00247 0.40273 116 4XX 0.00032 -0.12868 0.07276 0.00046 0.05276 117 4YY -0.00018 0.02218 -0.06309 -0.00033 -0.03784 118 4ZZ -0.00023 0.09972 -0.04317 -0.00024 0.04172 119 4XY -0.06629 -0.00009 0.00006 -0.01339 0.00003 120 4XZ 0.00012 -0.03810 -0.13916 -0.00074 -0.00372 121 4YZ -0.02380 -0.00005 0.00001 -0.00210 -0.00003 122 16 H 1S 0.00007 -0.07480 -0.30370 -0.00144 0.18731 123 2S 0.00020 0.00397 -0.38848 -0.00178 0.39033 124 17 H 1S -0.00063 0.20198 -0.14656 -0.00076 0.08952 125 2S -0.00036 -0.00292 -0.04575 -0.00015 0.07180 126 18 O 1S -0.00897 0.01451 -0.01741 -0.00164 -0.00469 127 2S -0.11397 0.20093 -0.30296 -0.06161 0.07038 128 2PX 0.03327 -0.04137 -0.33836 -0.15655 0.16418 129 2PY 0.19423 -0.02501 -0.04956 -0.05769 0.05315 130 2PZ -0.02435 -0.47692 -0.02114 0.03013 -0.05151 131 3S 0.70801 -0.59112 0.72195 -0.02532 0.08721 132 3PX 0.18246 -0.04946 0.87986 0.27825 -0.39559 133 3PY -0.34178 -0.01320 0.07823 0.17348 -0.05104 134 3PZ -0.03824 0.90238 -0.09542 -0.13763 0.15841 135 4XX -0.07151 0.10887 -0.13987 -0.02862 -0.05572 136 4YY -0.02413 0.02549 -0.03879 -0.02729 0.05014 137 4ZZ -0.02289 0.04195 -0.07903 0.01829 0.02735 138 4XY -0.01207 -0.05392 0.00812 -0.02297 0.00480 139 4XZ -0.04916 -0.00484 0.04078 0.03555 -0.03437 140 4YZ -0.01617 -0.09893 -0.05335 0.03858 -0.03915 141 19 O 1S 0.00889 0.01454 -0.01742 0.00145 -0.00469 142 2S 0.11299 0.20132 -0.30355 0.05846 0.07037 143 2PX -0.03283 -0.04141 -0.33983 0.15316 0.16397 144 2PY 0.19462 0.02564 0.05013 -0.05743 -0.05320 145 2PZ 0.02655 -0.47667 -0.02084 -0.03013 -0.05138 146 3S -0.70537 -0.59326 0.72192 0.03324 0.08730 147 3PX -0.18270 -0.05011 0.88248 -0.26926 -0.39494 148 3PY -0.34270 0.01208 -0.08005 0.17309 0.05111 149 3PZ 0.03387 0.90222 -0.09683 0.13622 0.15798 150 4XX 0.07089 0.10913 -0.14016 0.02704 -0.05573 151 4YY 0.02402 0.02558 -0.03905 0.02697 0.05014 152 4ZZ 0.02282 0.04200 -0.07884 -0.01913 0.02735 153 4XY -0.01242 0.05384 -0.00791 -0.02306 -0.00475 154 4XZ 0.04927 -0.00471 0.04111 -0.03518 -0.03433 155 4YZ -0.01658 0.09887 0.05298 0.03914 0.03913 156 20 C 1S -0.00521 0.01877 0.00865 0.00227 0.01884 157 2S 0.36846 0.18912 0.42619 0.15518 0.48271 158 2PX 0.17534 0.01052 0.16559 0.06118 0.21596 159 2PY -0.20099 -0.00368 -0.02019 0.12777 0.09723 160 2PZ -0.08644 0.00367 -0.07562 0.13092 -0.01924 161 3S -1.25845 0.01469 -1.11894 0.59982 -0.80892 162 3PX -0.78783 -0.43599 0.21763 -0.25325 -0.69436 163 3PY 0.93655 0.09852 0.00436 -0.78122 -0.39650 164 3PZ 1.11312 0.10478 -0.26286 -0.28720 0.27137 165 4XX -0.04989 0.04585 0.02243 0.01374 0.10469 166 4YY 0.00066 0.00143 0.08772 0.00931 0.00858 167 4ZZ 0.06024 0.03087 -0.11435 0.01029 -0.03674 168 4XY 0.00068 0.06573 0.11780 0.02294 -0.03198 169 4XZ -0.03223 -0.00419 -0.05367 -0.05196 0.01889 170 4YZ -0.05470 0.11569 -0.00899 0.02835 -0.08208 171 21 H 1S 0.34194 0.03421 -0.17988 -0.03950 0.08915 172 2S 0.10139 0.12963 0.29826 0.13775 0.52829 173 22 C 1S 0.00515 0.01877 0.00865 -0.00217 0.01884 174 2S -0.36984 0.18735 0.42739 -0.15048 0.48286 175 2PX -0.17554 0.00989 0.16624 -0.05936 0.21606 176 2PY -0.20088 0.00297 0.01891 0.12786 -0.09732 177 2PZ 0.08604 0.00386 -0.07430 -0.13162 -0.01917 178 3S 1.25876 0.02057 -1.11132 -0.61223 -0.80817 179 3PX 0.79020 -0.43357 0.21488 0.25520 -0.69519 180 3PY 0.93651 -0.09481 0.00423 -0.78055 0.39710 181 3PZ -1.11330 0.10119 -0.26556 0.28449 0.27168 182 4XX 0.04995 0.04602 0.02251 -0.01345 0.10470 183 4YY -0.00074 0.00142 0.08782 -0.00841 0.00859 184 4ZZ -0.06049 0.03065 -0.11423 -0.01151 -0.03672 185 4XY 0.00078 -0.06571 -0.11803 0.02176 0.03196 186 4XZ 0.03237 -0.00402 -0.05415 0.05141 0.01885 187 4YZ -0.05418 -0.11589 0.00868 0.02857 0.08207 188 23 H 1S -0.34231 0.03305 -0.18027 0.03781 0.08923 189 2S -0.10186 0.12933 0.29960 -0.13440 0.52861 116 117 118 119 120 V V V V V Eigenvalues -- 1.28996 1.31429 1.32934 1.39990 1.41502 1 1 C 1S -0.00268 0.00524 0.01338 0.00484 0.00691 2 2S -0.03627 -0.26596 0.15257 0.06342 -0.12569 3 2PX -0.00647 0.11127 -0.03434 -0.01704 0.01378 4 2PY 0.04654 -0.05503 0.02069 -0.03401 -0.07718 5 2PZ -0.03060 -0.07825 -0.00750 0.02799 0.19214 6 3S -0.03500 0.98357 -0.49715 -0.11767 2.03331 7 3PX -0.15678 -0.18339 -0.03391 0.40162 0.52372 8 3PY -0.85831 0.42829 0.16330 0.50054 1.92337 9 3PZ 0.01957 0.94121 0.21973 -0.51195 -0.42141 10 4XX -0.02100 -0.00185 -0.06971 0.17005 0.04015 11 4YY -0.03069 0.01252 0.03483 0.01984 0.10290 12 4ZZ 0.03152 0.01544 0.02079 -0.18113 -0.09088 13 4XY -0.07048 -0.04553 -0.09539 -0.10105 -0.21609 14 4XZ -0.01313 0.04324 -0.06412 -0.11980 -0.06584 15 4YZ 0.02544 -0.02117 0.02054 0.05687 0.04082 16 2 H 1S -0.23817 0.03819 0.16170 0.15207 0.25665 17 2S -0.29046 -0.01361 0.04432 0.21458 0.48523 18 3 C 1S 0.03113 0.02925 0.00907 -0.00360 0.04953 19 2S 0.67259 0.56190 0.32290 0.03690 0.90315 20 2PX -0.18849 -0.05178 -0.03624 0.05426 0.12238 21 2PY 0.03643 -0.05315 0.07033 0.06916 -0.02584 22 2PZ 0.04537 -0.00416 -0.09301 0.00743 -0.07057 23 3S -1.59614 -2.60127 -0.33419 0.51380 -5.14083 24 3PX 1.06397 0.21185 -0.00215 -0.16807 -1.04433 25 3PY 0.11282 0.12649 -0.20064 -0.53356 -2.77105 26 3PZ -1.10909 0.28630 0.31135 0.08937 2.23245 27 4XX -0.05957 0.00898 -0.14619 -0.06631 -0.11375 28 4YY 0.01016 0.01263 0.05376 -0.02261 -0.01072 29 4ZZ 0.11224 0.03864 0.07479 0.10881 0.15341 30 4XY -0.00794 -0.00973 -0.00622 0.10969 -0.02326 31 4XZ -0.04924 -0.01285 0.05168 0.19388 0.16042 32 4YZ -0.04922 -0.04456 0.02239 0.00906 -0.01999 33 4 C 1S -0.03115 -0.02928 0.00909 -0.00346 -0.04953 34 2S -0.67307 -0.56233 0.32344 0.03951 -0.90277 35 2PX 0.18855 0.05177 -0.03619 0.05453 -0.12232 36 2PY 0.03640 -0.05312 -0.07036 -0.06908 -0.02608 37 2PZ -0.04531 0.00428 -0.09303 0.00726 0.07034 38 3S 1.59741 2.60230 -0.33678 0.49878 5.14222 39 3PX -1.06393 -0.21186 -0.00263 -0.17082 1.04336 40 3PY 0.11343 0.12660 0.20197 0.54150 -2.77017 41 3PZ 1.10854 -0.28682 0.31258 0.09548 -2.23137 42 4XX 0.05960 -0.00888 -0.14622 -0.06660 0.11367 43 4YY -0.01025 -0.01272 0.05375 -0.02261 0.01068 44 4ZZ -0.11222 -0.03867 0.07485 0.10919 -0.15329 45 4XY -0.00795 -0.00974 0.00628 -0.10957 -0.02358 46 4XZ 0.04928 0.01284 0.05171 0.19430 -0.16014 47 4YZ -0.04928 -0.04457 -0.02240 -0.00898 -0.02024 48 5 C 1S 0.00271 -0.00523 0.01337 0.00488 -0.00686 49 2S 0.03664 0.26619 0.15236 0.06320 0.12624 50 2PX 0.00649 -0.11131 -0.03436 -0.01705 -0.01394 51 2PY 0.04653 -0.05491 -0.02070 0.03434 -0.07730 52 2PZ 0.03061 0.07829 -0.00732 0.02849 -0.19217 53 3S 0.03333 -0.98439 -0.49564 -0.11275 -2.03442 54 3PX 0.15681 0.18363 -0.03389 0.40280 -0.52212 55 3PY -0.85808 0.42782 -0.16380 -0.50658 1.92246 56 3PZ -0.01951 -0.94175 0.21943 -0.51258 0.41969 57 4XX 0.02100 0.00190 -0.06973 0.17010 -0.03971 58 4YY 0.03077 -0.01250 0.03479 0.02012 -0.10292 59 4ZZ -0.03155 -0.01547 0.02082 -0.18131 0.09050 60 4XY -0.07045 -0.04561 0.09545 0.10153 -0.21600 61 4XZ 0.01310 -0.04322 -0.06415 -0.12001 0.06568 62 4YZ 0.02546 -0.02115 -0.02059 -0.05703 0.04064 63 6 H 1S 0.23829 -0.03818 0.16171 0.15294 -0.25600 64 2S 0.29050 0.01393 0.04433 0.21619 -0.48475 65 7 C 1S 0.00226 0.01045 -0.02366 0.01802 0.01166 66 2S 0.15605 0.22445 -0.47479 0.19953 0.13390 67 2PX 0.01317 0.05939 0.04664 -0.11343 -0.05506 68 2PY -0.01823 0.01183 -0.04041 0.04608 0.00476 69 2PZ 0.13748 0.03598 -0.06029 -0.09391 -0.16684 70 3S 0.07746 -0.78876 0.98326 -0.79864 -1.66574 71 3PX -0.33887 -0.60537 -0.12116 0.40158 1.03543 72 3PY 0.33776 -0.56020 -0.15496 0.11293 -0.09444 73 3PZ -0.32103 -0.25728 0.20542 0.07624 0.34477 74 4XX 0.05247 0.05324 0.02883 -0.14495 -0.09001 75 4YY 0.01896 0.00323 -0.02689 0.03306 0.00992 76 4ZZ -0.04473 -0.04361 -0.05751 0.12905 0.07472 77 4XY 0.03379 -0.02309 0.08174 -0.06328 -0.02825 78 4XZ 0.02046 0.01883 0.06605 0.05446 0.08543 79 4YZ -0.01574 -0.00531 -0.02217 -0.16978 -0.04801 80 8 H 1S -0.02915 -0.07100 -0.08840 0.10178 0.19948 81 2S -0.03016 0.04828 -0.03607 0.18922 0.32933 82 9 H 1S 0.08387 0.14736 -0.10317 0.09550 -0.10431 83 2S 0.22120 0.20836 -0.16649 -0.15145 -0.24723 84 10 C 1S -0.00226 -0.01043 -0.02369 0.01802 -0.01162 85 2S -0.15601 -0.22398 -0.47514 0.19954 -0.13330 86 2PX -0.01323 -0.05947 0.04661 -0.11357 0.05472 87 2PY -0.01830 0.01176 0.04038 -0.04616 0.00468 88 2PZ -0.13743 -0.03591 -0.06039 -0.09437 0.16662 89 3S -0.07718 0.78785 0.98402 -0.80217 1.66376 90 3PX 0.33878 0.60558 -0.12035 0.40424 -1.03443 91 3PY 0.33803 -0.56013 0.15453 -0.11222 -0.09491 92 3PZ 0.32086 0.25724 0.20557 0.07730 -0.34430 93 4XX -0.05245 -0.05328 0.02879 -0.14518 0.08954 94 4YY -0.01897 -0.00321 -0.02687 0.03320 -0.00984 95 4ZZ 0.04472 0.04369 -0.05754 0.12909 -0.07430 96 4XY 0.03371 -0.02304 -0.08172 0.06342 -0.02815 97 4XZ -0.02046 -0.01886 0.06610 0.05469 -0.08534 98 4YZ -0.01573 -0.00526 0.02219 0.16991 -0.04755 99 11 H 1S 0.02910 0.07110 -0.08839 0.10222 -0.19916 100 2S 0.03013 -0.04830 -0.03605 0.18995 -0.32881 101 12 H 1S -0.08386 -0.14728 -0.10341 0.09512 0.10456 102 2S -0.22118 -0.20821 -0.16674 -0.15227 0.24681 103 13 H 1S 0.44699 0.19655 -0.05009 -0.14832 -0.38558 104 2S 0.73855 0.30946 -0.06911 -0.15391 -0.72801 105 14 H 1S -0.44700 -0.19659 -0.05031 -0.14939 0.38531 106 2S -0.73857 -0.30942 -0.06949 -0.15587 0.72745 107 15 C 1S 0.00000 -0.00001 -0.02263 -0.01888 0.00000 108 2S -0.00001 -0.00007 -0.45099 -0.20950 0.00001 109 2PX -0.00003 -0.00005 0.11657 0.01175 0.00005 110 2PY -0.06334 0.20275 0.00007 -0.00001 -0.01394 111 2PZ -0.00002 -0.00003 0.00363 0.00148 0.00003 112 3S -0.00018 -0.00016 1.47789 0.84505 0.00017 113 3PX -0.00005 0.00018 -0.16304 0.00632 -0.00031 114 3PY -0.55516 1.21955 0.00048 0.00021 -0.18474 115 3PZ 0.00010 0.00041 -0.36998 -0.17759 -0.00051 116 4XX -0.00004 0.00008 -0.23573 0.00792 -0.00006 117 4YY -0.00001 -0.00004 0.17138 -0.04020 -0.00005 118 4ZZ 0.00002 -0.00004 0.03108 0.03378 0.00013 119 4XY -0.03138 0.13712 0.00007 0.00000 -0.02979 120 4XZ 0.00009 0.00001 0.13743 -0.10837 -0.00013 121 4YZ 0.13807 -0.15964 -0.00002 -0.00009 0.02521 122 16 H 1S 0.00003 0.00002 -0.15797 -0.12190 -0.00014 123 2S 0.00001 0.00017 -0.42784 -0.09773 -0.00015 124 17 H 1S 0.00000 -0.00006 -0.00080 -0.07502 0.00003 125 2S 0.00000 -0.00008 -0.13071 -0.10655 0.00006 126 18 O 1S 0.01587 -0.00315 0.02311 0.00412 0.00571 127 2S 0.08202 -0.05087 0.16092 0.02994 0.03200 128 2PX -0.29808 0.40047 -0.13379 -0.09166 -0.05723 129 2PY 0.01132 -0.20426 -0.03478 -0.00214 0.00028 130 2PZ -0.07422 -0.22269 -0.06900 -0.01147 0.00959 131 3S -0.80740 -0.25272 -0.83261 -0.12452 -0.28203 132 3PX 0.54206 -1.41928 0.30819 0.27692 0.10548 133 3PY -0.26480 0.56955 -0.09535 -0.04473 -0.07861 134 3PZ 0.05134 0.70329 0.10815 0.09018 -0.02487 135 4XX 0.09914 -0.02069 0.20356 -0.15968 -0.04844 136 4YY 0.03552 -0.10545 -0.14818 0.01979 0.02451 137 4ZZ -0.03104 0.08094 0.14081 0.16709 0.06240 138 4XY -0.07213 0.05397 -0.10626 -0.07778 -0.06262 139 4XZ 0.09988 0.01079 0.03853 -0.05986 0.01867 140 4YZ -0.03431 0.00584 0.09223 -0.11402 -0.03463 141 19 O 1S -0.01588 0.00313 0.02312 0.00414 -0.00568 142 2S -0.08215 0.05056 0.16106 0.03005 -0.03187 143 2PX 0.29821 -0.40045 -0.13414 -0.09180 0.05701 144 2PY 0.01145 -0.20432 0.03465 0.00219 0.00034 145 2PZ 0.07442 0.22298 -0.06891 -0.01151 -0.00981 146 3S 0.80780 0.25388 -0.83292 -0.12532 0.28137 147 3PX -0.54233 1.41924 0.30921 0.27710 -0.10521 148 3PY -0.26521 0.56945 0.09583 0.04474 -0.07867 149 3PZ -0.05170 -0.70395 0.10782 0.09029 0.02579 150 4XX -0.09916 0.02056 0.20358 -0.15976 0.04794 151 4YY -0.03567 0.10545 -0.14805 0.01981 -0.02455 152 4ZZ 0.03110 -0.08105 0.14079 0.16728 -0.06170 153 4XY -0.07214 0.05391 0.10631 0.07798 -0.06233 154 4XZ -0.09984 -0.01079 0.03850 -0.05973 -0.01885 155 4YZ -0.03443 0.00582 -0.09225 0.11414 -0.03427 156 20 C 1S 0.02562 -0.00953 -0.00971 -0.00084 0.01110 157 2S 0.35221 0.21826 -0.22782 -0.05575 0.43013 158 2PX -0.03972 0.04212 -0.06779 -0.08556 0.15559 159 2PY 0.01675 -0.00710 -0.03190 -0.04349 0.06698 160 2PZ 0.11189 0.13205 -0.11007 0.07877 0.05164 161 3S -1.89648 -0.80965 0.30345 0.12234 -1.17058 162 3PX 0.59097 0.81666 -0.07471 0.22871 -0.18340 163 3PY 1.30804 -0.56177 0.00394 0.15228 0.37606 164 3PZ -0.67768 -1.35807 0.26585 -0.21946 -0.27958 165 4XX 0.12560 -0.07878 -0.15452 0.20383 -0.06876 166 4YY -0.01034 0.00529 0.00760 0.02282 -0.01304 167 4ZZ -0.09123 0.00599 0.08742 -0.24582 0.07994 168 4XY -0.02502 0.01112 -0.24778 -0.05577 -0.02269 169 4XZ -0.04610 0.02110 0.11903 0.01127 -0.06139 170 4YZ -0.00481 0.00071 -0.02418 -0.07455 -0.00740 171 21 H 1S -0.19103 -0.11350 0.10661 -0.01366 -0.02715 172 2S -0.28854 -0.20244 0.01913 -0.17488 -0.02193 173 22 C 1S -0.02563 0.00952 -0.00970 -0.00081 -0.01113 174 2S -0.35248 -0.21824 -0.22766 -0.05468 -0.43090 175 2PX 0.03968 -0.04214 -0.06772 -0.08515 -0.15605 176 2PY 0.01681 -0.00710 0.03190 0.04327 0.06701 177 2PZ -0.11185 -0.13194 -0.11008 0.07893 -0.05170 178 3S 1.89696 0.80937 0.30285 0.11984 1.17215 179 3PX -0.59075 -0.81630 -0.07508 0.22831 0.18384 180 3PY 1.30782 -0.56172 -0.00487 -0.15261 0.37569 181 3PZ 0.67751 1.35759 0.26632 -0.22025 0.27979 182 4XX -0.12569 0.07880 -0.15451 0.20364 0.06944 183 4YY 0.01034 -0.00529 0.00759 0.02279 0.01297 184 4ZZ 0.09126 -0.00604 0.08746 -0.24560 -0.08058 185 4XY -0.02482 0.01099 0.24780 0.05582 -0.02205 186 4XZ 0.04610 -0.02115 0.11894 0.01117 0.06164 187 4YZ -0.00471 0.00067 0.02421 0.07457 -0.00695 188 23 H 1S 0.19103 0.11342 0.10668 -0.01372 0.02708 189 2S 0.28825 0.20227 0.01907 -0.17488 0.02167 121 122 123 124 125 V V V V V Eigenvalues -- 1.44138 1.46297 1.48672 1.53313 1.56394 1 1 C 1S -0.01080 -0.04230 0.00031 -0.01459 0.02194 2 2S -0.09089 -0.48612 -0.14054 -0.06196 0.41659 3 2PX 0.03345 0.06899 0.13449 0.03963 -0.07304 4 2PY -0.08533 0.04512 0.02377 0.03545 0.06146 5 2PZ 0.06353 0.06743 0.02462 0.01697 -0.04958 6 3S 0.16568 1.73950 -0.22162 0.14386 -1.51211 7 3PX 0.13935 0.09160 -0.04190 -0.67336 -0.29060 8 3PY 0.35218 -0.33619 -0.46108 -0.54016 -0.83556 9 3PZ -0.42348 -0.09751 -0.35598 0.51683 0.25030 10 4XX 0.04856 -0.13949 0.10992 -0.02547 -0.00804 11 4YY 0.08155 0.01966 -0.02664 -0.00023 -0.01451 12 4ZZ -0.14018 0.07055 -0.06690 0.01341 -0.00656 13 4XY -0.13868 -0.18350 -0.12809 -0.03937 0.08362 14 4XZ -0.10013 -0.10620 -0.06114 0.05438 -0.08736 15 4YZ 0.01121 -0.16329 -0.02027 0.03380 0.07284 16 2 H 1S -0.02398 -0.24023 -0.04453 -0.18983 -0.06549 17 2S 0.15838 -0.32282 -0.17335 -0.22274 -0.12603 18 3 C 1S -0.00266 0.00163 -0.00073 0.00376 -0.00231 19 2S -0.00530 -0.17442 -0.16638 -0.13227 0.11615 20 2PX 0.07814 -0.07063 0.03920 0.04425 -0.05907 21 2PY 0.04390 -0.08794 -0.00471 -0.07028 0.02258 22 2PZ 0.03102 0.13657 0.06149 0.19851 -0.01875 23 3S 0.38107 -0.40569 0.87235 -0.51771 0.51731 24 3PX -0.17756 0.07253 0.38866 0.20644 0.36382 25 3PY -0.41842 0.51493 0.28350 0.59054 0.27600 26 3PZ 0.15145 -0.20483 -0.86975 -0.27066 -0.38831 27 4XX -0.14197 -0.03451 -0.01585 -0.09020 -0.08196 28 4YY 0.01128 0.00709 -0.00376 -0.06488 -0.00011 29 4ZZ 0.14471 0.02641 0.04311 0.18487 0.05806 30 4XY 0.04866 0.24113 0.02020 -0.40930 0.02225 31 4XZ 0.18517 0.06333 0.10527 0.04769 -0.03173 32 4YZ -0.05617 0.00897 -0.02367 -0.26781 0.01047 33 4 C 1S -0.00272 0.00161 0.00072 0.00375 0.00231 34 2S -0.00647 -0.17453 0.16653 -0.13259 -0.11599 35 2PX 0.07799 -0.07068 -0.03920 0.04431 0.05906 36 2PY -0.04394 0.08793 -0.00476 0.07032 0.02244 37 2PZ 0.03114 0.13648 -0.06159 0.19849 0.01846 38 3S 0.38743 -0.40466 -0.87215 -0.51731 -0.51622 39 3PX -0.17634 0.07223 -0.38855 0.20578 -0.36405 40 3PY 0.41525 -0.51544 0.28408 -0.59108 0.27721 41 3PZ 0.14858 -0.20446 0.86980 -0.26986 0.38860 42 4XX -0.14181 -0.03449 0.01584 -0.08989 0.08220 43 4YY 0.01133 0.00717 0.00374 -0.06488 0.00016 44 4ZZ 0.14446 0.02627 -0.04310 0.18458 -0.05837 45 4XY -0.04859 -0.24109 0.02040 0.40938 0.02176 46 4XZ 0.18501 0.06321 -0.10537 0.04754 0.03159 47 4YZ 0.05616 -0.00903 -0.02363 0.26783 0.01004 48 5 C 1S -0.01081 -0.04231 -0.00028 -0.01462 -0.02192 49 2S -0.09070 -0.48596 0.14091 -0.06243 -0.41652 50 2PX 0.03345 0.06882 -0.13453 0.03967 0.07297 51 2PY 0.08528 -0.04521 0.02386 -0.03545 0.06152 52 2PZ 0.06329 0.06735 -0.02469 0.01702 0.04954 53 3S 0.16305 1.73960 0.22018 0.14591 1.51203 54 3PX 0.13888 0.09186 0.04172 -0.67289 0.29148 55 3PY -0.35022 0.33663 -0.46127 0.53977 -0.83644 56 3PZ -0.42296 -0.09757 0.35632 0.51671 -0.25129 57 4XX 0.04849 -0.13960 -0.10984 -0.02558 0.00822 58 4YY 0.08141 0.01963 0.02666 -0.00027 0.01445 59 4ZZ -0.14002 0.07065 0.06684 0.01357 0.00646 60 4XY 0.13842 0.18327 -0.12826 0.03935 0.08357 61 4XZ -0.10010 -0.10608 0.06131 0.05457 0.08733 62 4YZ -0.01119 0.16329 -0.02040 -0.03368 0.07277 63 6 H 1S -0.02421 -0.24036 0.04468 -0.18985 0.06572 64 2S 0.15790 -0.32299 0.17363 -0.22275 0.12641 65 7 C 1S 0.00351 0.03314 0.01575 -0.01338 -0.03622 66 2S -0.11480 0.38845 0.20397 -0.17998 -0.45618 67 2PX 0.07350 0.02904 0.01033 -0.04535 -0.07830 68 2PY -0.04553 0.03213 -0.00603 -0.05138 0.04422 69 2PZ -0.07012 0.03215 0.05652 0.09616 -0.00789 70 3S -0.30181 -1.21828 -0.52046 0.88630 2.30556 71 3PX 0.07122 0.05369 -0.12681 -0.23094 0.02735 72 3PY 0.16037 0.32876 0.15328 -0.14669 0.25819 73 3PZ 0.04723 -0.26532 -0.23769 0.04822 0.35550 74 4XX -0.05404 0.20154 0.01893 -0.00400 -0.06820 75 4YY 0.00679 0.03595 0.01408 0.05404 0.00584 76 4ZZ 0.05489 -0.19899 -0.00870 -0.05588 0.03935 77 4XY -0.08465 0.17025 0.01865 0.15777 0.02852 78 4XZ 0.03520 -0.03490 0.02773 0.13537 -0.05165 79 4YZ -0.06339 0.19527 -0.03719 -0.05827 -0.03341 80 8 H 1S 0.02562 0.12219 0.02461 -0.05455 -0.07919 81 2S 0.06288 0.09194 -0.00508 -0.14060 -0.19857 82 9 H 1S -0.02733 0.16915 0.10063 -0.00151 -0.13348 83 2S 0.02007 0.16220 0.18076 -0.01109 -0.27931 84 10 C 1S 0.00351 0.03313 -0.01579 -0.01333 0.03625 85 2S -0.11482 0.38840 -0.20435 -0.17933 0.45658 86 2PX 0.07363 0.02903 -0.01031 -0.04522 0.07830 87 2PY 0.04553 -0.03213 -0.00600 0.05148 0.04415 88 2PZ -0.06989 0.03218 -0.05651 0.09621 0.00773 89 3S -0.30052 -1.21792 0.52166 0.88339 -2.30730 90 3PX 0.06968 0.05374 0.12664 -0.23117 -0.02689 91 3PY -0.16031 -0.32905 0.15371 0.14704 0.25773 92 3PZ 0.04657 -0.26528 0.23773 0.04773 -0.35570 93 4XX -0.05385 0.20158 -0.01910 -0.00379 0.06812 94 4YY 0.00682 0.03577 -0.01414 0.05405 -0.00590 95 4ZZ 0.05469 -0.19886 0.00891 -0.05607 -0.03918 96 4XY 0.08464 -0.17029 0.01882 -0.15770 0.02879 97 4XZ 0.03510 -0.03495 -0.02773 0.13543 0.05150 98 4YZ 0.06334 -0.19541 -0.03705 0.05814 -0.03345 99 11 H 1S 0.02539 0.12218 -0.02475 -0.05443 0.07932 100 2S 0.06243 0.09191 0.00489 -0.14040 0.19882 101 12 H 1S -0.02714 0.16910 -0.10080 -0.00132 0.13353 102 2S 0.02058 0.16210 -0.18080 -0.01065 0.27930 103 13 H 1S -0.17142 0.07846 0.16819 0.07810 0.04473 104 2S -0.16496 0.23287 0.28808 0.28746 0.17359 105 14 H 1S -0.17101 0.07835 -0.16825 0.07799 -0.04484 106 2S -0.16405 0.23273 -0.28819 0.28722 -0.17407 107 15 C 1S -0.01051 -0.02738 0.00002 -0.02246 0.00001 108 2S -0.19045 -0.35427 0.00018 -0.27280 0.00013 109 2PX -0.00545 0.03570 -0.00001 0.02005 0.00002 110 2PY -0.00005 -0.00007 -0.11157 0.00005 0.10503 111 2PZ -0.03037 -0.03282 -0.00004 -0.03926 -0.00005 112 3S 0.72340 1.57264 -0.00052 1.26058 -0.00043 113 3PX 0.29718 0.24147 -0.00002 0.27740 -0.00010 114 3PY -0.00028 -0.00025 -0.38348 0.00008 0.20259 115 3PZ 0.30819 0.08596 -0.00004 0.16476 0.00022 116 4XX 0.03055 -0.01192 -0.00002 0.00897 -0.00002 117 4YY 0.05463 0.04021 0.00006 0.01872 0.00005 118 4ZZ -0.08914 -0.02026 -0.00005 -0.01478 0.00000 119 4XY -0.00001 -0.00013 -0.23524 -0.00004 -0.06817 120 4XZ 0.06497 -0.01299 0.00000 -0.01879 0.00007 121 4YZ 0.00010 -0.00020 -0.45725 -0.00010 -0.21586 122 16 H 1S 0.02378 -0.11262 0.00005 -0.07458 0.00001 123 2S 0.02665 -0.10824 0.00006 -0.02879 0.00010 124 17 H 1S -0.08113 -0.15990 0.00012 -0.15866 0.00004 125 2S -0.17386 -0.25740 0.00008 -0.22689 -0.00005 126 18 O 1S -0.00034 0.00210 0.02346 0.00644 -0.05016 127 2S 0.02726 0.05465 0.35198 0.11930 -0.92078 128 2PX 0.00324 -0.07256 -0.02435 -0.02804 -0.09154 129 2PY 0.02783 0.06626 0.11374 0.04309 -0.14999 130 2PZ 0.10083 0.06331 0.09481 0.06295 0.11094 131 3S -0.09104 -0.14629 -1.13560 -0.31021 2.50814 132 3PX 0.10229 0.45875 0.01286 0.28645 0.39467 133 3PY -0.13801 -0.28400 -0.45144 -0.26312 0.50055 134 3PZ -0.37394 -0.27412 -0.29462 -0.23768 -0.52223 135 4XX 0.16967 -0.02413 0.02101 -0.02823 -0.35081 136 4YY 0.02403 -0.00738 0.17660 0.02907 -0.34554 137 4ZZ -0.18454 0.07029 0.08334 0.08716 0.02107 138 4XY 0.06179 -0.05495 0.10313 -0.04252 0.03626 139 4XZ 0.04300 -0.02511 -0.15582 -0.04478 0.13245 140 4YZ 0.10328 -0.01738 0.29792 -0.03481 0.18473 141 19 O 1S -0.00035 0.00208 -0.02346 0.00650 0.05016 142 2S 0.02712 0.05447 -0.35197 0.12046 0.92069 143 2PX 0.00337 -0.07250 0.02439 -0.02793 0.09150 144 2PY -0.02780 -0.06620 0.11379 -0.04333 -0.15005 145 2PZ 0.10084 0.06316 -0.09486 0.06277 -0.11094 146 3S -0.09051 -0.14555 1.13555 -0.31328 -2.50783 147 3PX 0.10185 0.45854 -0.01320 0.28591 -0.39469 148 3PY 0.13778 0.28363 -0.45161 0.26378 0.50054 149 3PZ -0.37390 -0.27366 0.29471 -0.23697 0.52219 150 4XX 0.16972 -0.02402 -0.02086 -0.02770 0.35090 151 4YY 0.02394 -0.00751 -0.17666 0.02949 0.34541 152 4ZZ -0.18463 0.07014 -0.08343 0.08708 -0.02108 153 4XY -0.06192 0.05499 0.10301 0.04253 0.03627 154 4XZ 0.04292 -0.02499 0.15590 -0.04495 -0.13234 155 4YZ -0.10342 0.01759 0.29781 0.03493 0.18469 156 20 C 1S 0.00940 0.01923 0.00279 0.01316 0.01256 157 2S 0.16097 0.27600 0.12783 0.33373 -0.03120 158 2PX 0.10344 0.06931 0.01688 0.10646 -0.04729 159 2PY -0.01874 -0.00378 0.04237 0.03988 -0.00241 160 2PZ 0.07024 0.06905 0.05207 0.06971 0.04359 161 3S -0.41508 -0.81575 -1.20869 -0.77839 0.89459 162 3PX -0.04848 0.02188 0.33473 -0.08059 -1.05651 163 3PY -0.07469 -0.27794 0.99062 -0.31473 0.25618 164 3PZ -0.12789 -0.24084 -0.70340 -0.15187 0.30034 165 4XX -0.18108 0.01180 0.06927 0.01364 -0.00225 166 4YY 0.04355 0.05874 -0.01659 0.05108 -0.00547 167 4ZZ 0.12289 -0.08191 -0.08157 -0.09629 0.08972 168 4XY 0.25749 0.01942 0.04608 0.00805 0.00903 169 4XZ -0.09086 0.02204 -0.01319 -0.01932 -0.01448 170 4YZ 0.20770 -0.03229 0.03894 -0.04744 0.03637 171 21 H 1S 0.06385 0.13113 -0.18121 0.10254 -0.01970 172 2S -0.01695 0.03508 -0.29885 0.14013 -0.07212 173 22 C 1S 0.00938 0.01922 -0.00280 0.01315 -0.01256 174 2S 0.16056 0.27575 -0.12800 0.33376 0.03083 175 2PX 0.10328 0.06923 -0.01690 0.10650 0.04715 176 2PY 0.01878 0.00384 0.04236 -0.03988 -0.00237 177 2PZ 0.07022 0.06901 -0.05211 0.06967 -0.04364 178 3S -0.41388 -0.81470 1.20924 -0.77977 -0.89415 179 3PX -0.04819 0.02197 -0.33484 -0.07926 1.05664 180 3PY 0.07527 0.27890 0.99043 0.31492 0.25621 181 3PZ -0.12794 -0.24028 0.70352 -0.15216 -0.30000 182 4XX -0.18094 0.01185 -0.06942 0.01375 0.00228 183 4YY 0.04358 0.05876 0.01655 0.05109 0.00534 184 4ZZ 0.12274 -0.08195 0.08178 -0.09650 -0.08954 185 4XY -0.25754 -0.01940 0.04605 -0.00807 0.00895 186 4XZ -0.09082 0.02211 0.01310 -0.01926 0.01467 187 4YZ -0.20773 0.03234 0.03887 0.04752 0.03618 188 23 H 1S 0.06378 0.13133 0.18111 0.10262 0.01980 189 2S -0.01690 0.03534 0.29883 0.14024 0.07208 126 127 128 129 130 V V V V V Eigenvalues -- 1.58413 1.62898 1.64406 1.67978 1.73246 1 1 C 1S -0.05602 -0.00147 0.03654 0.02158 -0.01408 2 2S -0.71951 0.05985 0.54465 0.14601 -0.12270 3 2PX 0.06379 0.06371 -0.03478 -0.07054 0.00254 4 2PY 0.01491 0.02043 -0.01495 -0.02117 -0.09595 5 2PZ 0.08758 -0.10289 -0.06336 0.00055 -0.03747 6 3S 2.37047 -1.38592 -3.02806 -0.58604 0.45589 7 3PX -0.06874 -0.14276 0.02348 -0.08781 0.07104 8 3PY -0.03141 -1.04011 -0.96432 0.45660 0.74452 9 3PZ -0.79603 -0.09229 0.02267 0.20438 -0.02598 10 4XX 0.09339 0.13616 0.09543 0.03000 0.01166 11 4YY -0.07412 -0.01164 0.06454 -0.09216 0.01319 12 4ZZ -0.07258 -0.14077 -0.17000 0.09675 -0.03439 13 4XY 0.16170 -0.11938 -0.11188 0.02558 -0.08325 14 4XZ 0.06444 -0.16381 -0.22859 0.04361 0.05372 15 4YZ 0.11107 -0.04831 0.01796 -0.06215 0.16054 16 2 H 1S -0.29114 -0.08840 0.05395 0.24708 0.06027 17 2S -0.27507 -0.25805 -0.03612 0.26006 0.32729 18 3 C 1S -0.00059 -0.02159 -0.02048 0.00960 -0.00546 19 2S 0.04594 -0.48665 -0.38928 0.08371 -0.06781 20 2PX -0.03390 -0.00541 0.01783 -0.04110 -0.06330 21 2PY 0.00407 -0.02630 -0.00994 0.02512 0.09797 22 2PZ -0.00601 0.11264 0.08271 -0.04940 0.11187 23 3S -0.10045 2.72257 2.46985 -0.22105 0.02325 24 3PX 0.00456 0.85717 0.57642 0.06377 -0.08513 25 3PY -0.06287 1.27665 0.53968 -0.09933 -0.34401 26 3PZ 0.21830 -1.93335 -1.67358 0.14697 0.17914 27 4XX 0.01880 -0.01229 -0.10252 0.12541 0.09068 28 4YY 0.03278 -0.00942 -0.01720 0.06431 -0.12722 29 4ZZ -0.05568 0.05223 0.12353 -0.18998 0.04828 30 4XY 0.03341 0.07343 0.08498 0.01833 0.08630 31 4XZ -0.10115 0.14812 0.17418 -0.11086 -0.20229 32 4YZ -0.02191 -0.03317 -0.02886 0.09142 0.02993 33 4 C 1S -0.00061 0.02159 0.02047 0.00957 -0.00548 34 2S 0.04560 0.48678 0.38920 0.08323 -0.06786 35 2PX -0.03390 0.00532 -0.01782 -0.04106 -0.06340 36 2PY -0.00404 -0.02636 -0.00996 -0.02513 -0.09801 37 2PZ -0.00593 -0.11278 -0.08266 -0.04938 0.11184 38 3S -0.09850 -2.72249 -2.46963 -0.21852 0.02570 39 3PX 0.00506 -0.85679 -0.57640 0.06403 -0.08429 40 3PY 0.06237 1.27754 0.54036 0.09829 0.34388 41 3PZ 0.21697 1.93318 1.67354 0.14603 0.17711 42 4XX 0.01871 0.01253 0.10249 0.12550 0.09061 43 4YY 0.03278 0.00945 0.01713 0.06429 -0.12716 44 4ZZ -0.05560 -0.05251 -0.12340 -0.19003 0.04830 45 4XY -0.03347 0.07328 0.08485 -0.01840 -0.08630 46 4XZ -0.10102 -0.14840 -0.17422 -0.11085 -0.20227 47 4YZ 0.02193 -0.03338 -0.02883 -0.09152 -0.02982 48 5 C 1S -0.05599 0.00149 -0.03658 0.02157 -0.01403 49 2S -0.71912 -0.05970 -0.54516 0.14599 -0.12185 50 2PX 0.06377 -0.06380 0.03485 -0.07048 0.00264 51 2PY -0.01488 0.02051 -0.01491 0.02113 0.09571 52 2PZ 0.08747 0.10285 0.06340 0.00047 -0.03775 53 3S 2.36852 1.38523 3.02970 -0.58632 0.45387 54 3PX -0.06870 0.14270 -0.02339 -0.08789 0.07139 55 3PY 0.03177 -1.04061 -0.96441 -0.45601 -0.74309 56 3PZ -0.79599 0.09249 -0.02302 0.20415 -0.02681 57 4XX 0.09346 -0.13609 -0.09536 0.02998 0.01173 58 4YY -0.07407 0.01154 -0.06447 -0.09215 0.01314 59 4ZZ -0.07269 0.14082 0.16983 0.09677 -0.03435 60 4XY -0.16164 -0.11959 -0.11191 -0.02553 0.08318 61 4XZ 0.06428 0.16400 0.22867 0.04361 0.05367 62 4YZ -0.11106 -0.04831 0.01790 0.06239 -0.16044 63 6 H 1S -0.29109 0.08863 -0.05418 0.24702 0.06011 64 2S -0.27502 0.25835 0.03598 0.25988 0.32695 65 7 C 1S 0.02932 0.01380 -0.03126 -0.01087 0.01256 66 2S 0.34053 0.17112 -0.39354 -0.13492 0.14316 67 2PX 0.06273 0.00322 -0.01370 -0.00118 -0.05928 68 2PY 0.00889 0.01631 0.02862 0.06726 -0.04609 69 2PZ -0.01446 0.08037 0.02475 0.02396 0.07936 70 3S -1.52532 0.04248 2.13359 0.56243 -0.49231 71 3PX 0.34041 -0.52579 -0.51523 -0.03132 0.18328 72 3PY 0.44508 0.04189 0.31615 -0.34538 0.00128 73 3PZ -0.20575 -0.32637 0.07610 0.02774 -0.27880 74 4XX -0.11334 0.01153 -0.02944 -0.00067 -0.07465 75 4YY 0.00908 0.01779 0.01854 -0.03730 0.19554 76 4ZZ 0.14078 -0.01792 0.00717 0.02364 -0.11008 77 4XY -0.23738 0.01241 0.01317 0.14299 0.13318 78 4XZ -0.04406 -0.03697 -0.03750 0.11658 0.20822 79 4YZ -0.02299 -0.05958 -0.10120 -0.19875 -0.05978 80 8 H 1S 0.14525 -0.03892 -0.18398 -0.00311 0.05781 81 2S 0.06361 -0.12584 -0.15287 -0.12021 -0.08474 82 9 H 1S 0.06020 0.18497 -0.02848 -0.06309 0.06049 83 2S 0.16022 0.21081 -0.02987 -0.07902 0.02390 84 10 C 1S 0.02933 -0.01381 0.03129 -0.01082 0.01273 85 2S 0.34061 -0.17118 0.39398 -0.13436 0.14529 86 2PX 0.06271 -0.00323 0.01368 -0.00123 -0.05962 87 2PY -0.00890 0.01619 0.02861 -0.06723 0.04617 88 2PZ -0.01442 -0.08037 -0.02482 0.02398 0.07939 89 3S -1.52516 -0.04215 -2.13519 0.56066 -0.49867 90 3PX 0.34000 0.52590 0.51551 -0.03103 0.18439 91 3PY -0.44503 0.04236 0.31574 0.34569 0.00003 92 3PZ -0.20578 0.32625 -0.07648 0.02781 -0.27836 93 4XX -0.11338 -0.01159 0.02937 -0.00057 -0.07465 94 4YY 0.00914 -0.01793 -0.01857 -0.03719 0.19554 95 4ZZ 0.14080 0.01811 -0.00704 0.02345 -0.10999 96 4XY 0.23738 0.01249 0.01332 -0.14295 -0.13298 97 4XZ -0.04414 0.03696 0.03742 0.11655 0.20806 98 4YZ 0.02309 -0.05944 -0.10134 0.19872 0.05960 99 11 H 1S 0.14524 0.03889 0.18405 -0.00288 0.05848 100 2S 0.06351 0.12570 0.15312 -0.12002 -0.08413 101 12 H 1S 0.06031 -0.18503 0.02863 -0.06294 0.06098 102 2S 0.16028 -0.21088 0.02999 -0.07896 0.02387 103 13 H 1S -0.06992 0.32725 0.15570 0.06288 -0.20932 104 2S -0.06504 0.66253 0.41813 -0.04260 -0.09388 105 14 H 1S -0.06979 -0.32720 -0.15585 0.06300 -0.20913 106 2S -0.06466 -0.66261 -0.41820 -0.04234 -0.09335 107 15 C 1S -0.04643 -0.00001 0.00000 -0.03927 0.02828 108 2S -0.53518 -0.00018 -0.00003 -0.51797 0.45809 109 2PX 0.09178 0.00005 -0.00004 0.11901 -0.03050 110 2PY -0.00010 -0.04576 0.14160 -0.00003 -0.00004 111 2PZ -0.04872 -0.00004 0.00006 -0.08683 0.00220 112 3S 2.74952 0.00116 -0.00050 2.87756 -1.93123 113 3PX 0.45513 0.00028 -0.00016 0.75722 -0.55789 114 3PY -0.00022 -0.22034 0.48684 0.00010 -0.00010 115 3PZ 0.07302 0.00011 -0.00011 0.25100 0.35533 116 4XX -0.01603 -0.00006 0.00007 -0.07959 -0.06671 117 4YY 0.11193 0.00009 -0.00009 0.20618 -0.07570 118 4ZZ -0.05338 -0.00002 0.00001 -0.10380 0.13781 119 4XY -0.00004 -0.02161 0.16961 0.00007 -0.00001 120 4XZ 0.07373 0.00002 0.00003 -0.02851 0.16605 121 4YZ 0.00007 0.10856 0.09344 0.00004 0.00003 122 16 H 1S -0.23817 -0.00004 -0.00002 -0.08396 0.08222 123 2S -0.20616 -0.00001 -0.00004 -0.06592 0.19709 124 17 H 1S -0.25238 -0.00013 0.00005 -0.26945 0.06825 125 2S -0.34879 -0.00017 0.00012 -0.46001 0.09339 126 18 O 1S 0.00414 0.00372 -0.00932 0.04057 -0.04797 127 2S 0.02570 0.00699 -0.04996 0.59361 -0.58786 128 2PX -0.15430 0.00054 0.04811 -0.00240 0.00419 129 2PY 0.13997 -0.03816 0.00198 0.14689 -0.00916 130 2PZ 0.16761 0.06131 -0.08888 0.04738 0.02373 131 3S -0.08096 -0.02984 0.35040 -1.93991 2.11536 132 3PX 0.89341 0.17074 -0.36392 0.33531 0.07039 133 3PY -0.64939 -0.01077 0.26629 -0.87784 0.54069 134 3PZ -0.67203 -0.07643 0.31505 -0.34382 -0.17263 135 4XX 0.03006 -0.25984 0.26324 0.16627 -0.14361 136 4YY -0.05152 0.08063 -0.18183 0.18381 -0.29617 137 4ZZ 0.04478 0.18969 -0.14457 0.09017 0.02484 138 4XY -0.03614 -0.10596 0.01068 -0.15148 -0.00920 139 4XZ 0.02910 -0.04050 -0.00404 -0.08157 0.22986 140 4YZ 0.07746 -0.23879 0.04693 -0.04687 0.02472 141 19 O 1S 0.00411 -0.00370 0.00928 0.04055 -0.04801 142 2S 0.02530 -0.00666 0.04946 0.59316 -0.58846 143 2PX -0.15428 -0.00060 -0.04815 -0.00241 0.00418 144 2PY -0.13992 -0.03830 0.00205 -0.14679 0.00914 145 2PZ 0.16760 -0.06122 0.08891 0.04753 0.02378 146 3S -0.07964 0.02868 -0.34875 -1.93849 2.11737 147 3PX 0.89325 -0.17028 0.36399 0.33575 0.07056 148 3PY 0.64898 -0.01005 0.26575 0.87763 -0.54088 149 3PZ -0.67200 0.07598 -0.31500 -0.34421 -0.17302 150 4XX 0.02992 0.25995 -0.26336 0.16567 -0.14370 151 4YY -0.05171 -0.08053 0.18173 0.18383 -0.29654 152 4ZZ 0.04481 -0.18964 0.14443 0.09049 0.02486 153 4XY 0.03615 -0.10585 0.01058 0.15161 0.00925 154 4XZ 0.02910 0.04040 0.00415 -0.08156 0.22993 155 4YZ -0.07751 -0.23878 0.04689 0.04706 -0.02483 156 20 C 1S 0.04066 -0.00844 0.02735 0.00905 0.01830 157 2S 0.52705 -0.22202 0.21658 -0.04817 0.22410 158 2PX 0.01804 -0.09473 0.05087 -0.00755 0.06132 159 2PY 0.07979 -0.01176 0.09688 0.05758 -0.08129 160 2PZ 0.01395 -0.10762 -0.02673 -0.00419 0.04738 161 3S -2.00441 0.73795 -0.54113 -0.27108 -0.77272 162 3PX 0.05220 0.04242 -0.48810 -0.07937 0.16935 163 3PY -0.95975 -0.15214 -0.97621 -0.43116 -0.08408 164 3PZ -0.23842 0.08446 0.66831 0.34535 -0.28581 165 4XX -0.07801 -0.23514 0.16370 0.13963 0.05907 166 4YY 0.00156 -0.01020 -0.00342 -0.02880 -0.03146 167 4ZZ 0.10217 0.25184 -0.09963 -0.07184 0.01775 168 4XY -0.10243 -0.03024 0.07157 0.24329 0.13857 169 4XZ 0.07976 -0.00435 0.10572 0.15826 0.14890 170 4YZ -0.10895 0.08463 -0.11836 0.13195 0.05643 171 21 H 1S 0.27277 -0.11765 0.34732 0.22660 0.09177 172 2S 0.37644 0.01294 0.64696 0.30360 0.03751 173 22 C 1S 0.04067 0.00844 -0.02734 0.00901 0.01836 174 2S 0.52719 0.22191 -0.21631 -0.04862 0.22492 175 2PX 0.01804 0.09468 -0.05091 -0.00764 0.06152 176 2PY -0.07983 -0.01183 0.09698 -0.05754 0.08119 177 2PZ 0.01396 0.10760 0.02675 -0.00431 0.04730 178 3S -2.00423 -0.73839 0.54073 -0.26884 -0.77501 179 3PX 0.05162 -0.04231 0.48839 -0.08001 0.16717 180 3PY 0.96031 -0.15161 -0.97652 0.43132 0.08352 181 3PZ -0.23812 -0.08421 -0.66885 0.34547 -0.28426 182 4XX -0.07806 0.23528 -0.16378 0.13923 0.05904 183 4YY 0.00156 0.01017 0.00342 -0.02881 -0.03147 184 4ZZ 0.10227 -0.25190 0.09972 -0.07143 0.01784 185 4XY 0.10240 -0.03050 0.07178 -0.24321 -0.13856 186 4XZ 0.07973 0.00458 -0.10588 0.15821 0.14883 187 4YZ 0.10898 0.08447 -0.11819 -0.13212 -0.05623 188 23 H 1S 0.27291 0.11786 -0.34746 0.22631 0.09214 189 2S 0.37681 -0.01264 -0.64736 0.30344 0.03836 131 132 133 134 135 V V V V V Eigenvalues -- 1.74684 1.75979 1.79220 1.85799 1.87086 1 1 C 1S 0.02757 -0.00158 -0.00857 0.00400 0.00632 2 2S 0.50703 -0.31090 -0.28799 -0.12733 0.07756 3 2PX 0.02884 -0.12854 0.01923 0.03712 0.05604 4 2PY 0.13572 -0.10965 -0.10712 -0.05728 0.05493 5 2PZ -0.13728 0.19043 0.03787 0.05342 0.03726 6 3S -0.90735 0.57681 0.84821 -0.51170 -0.12340 7 3PX 0.59663 0.21160 0.13623 -0.30364 -0.29128 8 3PY -0.60220 0.49976 1.03609 -0.60019 0.09760 9 3PZ -0.75372 -0.27328 0.06214 -0.55135 0.11925 10 4XX 0.08691 -0.01725 0.03368 -0.31123 0.15383 11 4YY 0.02216 0.01357 0.03349 0.12835 -0.11011 12 4ZZ -0.06479 0.02207 -0.02843 0.18725 0.02741 13 4XY 0.10231 0.19870 0.01995 -0.11421 -0.17314 14 4XZ 0.03314 -0.10307 0.05336 -0.12185 0.16773 15 4YZ -0.04976 -0.17126 0.10781 -0.39380 -0.14889 16 2 H 1S -0.07137 0.01546 0.13123 -0.16104 0.12808 17 2S -0.11396 0.14251 0.29880 -0.17096 0.05968 18 3 C 1S -0.01710 -0.00412 0.00508 -0.01771 0.01321 19 2S -0.11561 -0.13939 0.03866 -0.01758 0.13352 20 2PX -0.01696 0.00712 -0.06273 0.04294 0.03981 21 2PY 0.02528 -0.09386 0.10510 0.10323 0.00089 22 2PZ -0.05627 0.04231 0.09036 -0.05766 -0.08592 23 3S 1.47940 0.04966 -0.30166 1.31351 -0.41048 24 3PX 0.20229 -0.11746 -0.17597 0.30589 0.02973 25 3PY -0.12651 0.01339 -0.40576 0.53345 0.15360 26 3PZ -0.93734 0.13404 0.47379 -0.65211 0.07524 27 4XX 0.06294 -0.10221 0.04183 -0.07357 0.26286 28 4YY 0.01029 0.14243 -0.04191 0.13182 -0.03426 29 4ZZ -0.05551 -0.03618 0.03457 -0.02409 -0.16864 30 4XY -0.04591 0.02458 0.16090 0.02955 -0.04689 31 4XZ -0.01746 -0.00706 -0.18056 0.11413 0.19667 32 4YZ 0.00335 -0.15733 -0.05021 0.03156 0.03463 33 4 C 1S 0.01711 -0.00409 0.00506 0.01770 0.01322 34 2S 0.11576 -0.13916 0.03844 0.01732 0.13352 35 2PX 0.01683 0.00713 -0.06268 -0.04296 0.03972 36 2PY 0.02497 0.09388 -0.10511 0.10321 -0.00101 37 2PZ 0.05638 0.04245 0.09038 0.05780 -0.08587 38 3S -1.47947 0.04698 -0.29993 -1.31312 -0.41029 39 3PX -0.20195 -0.11743 -0.17572 -0.30589 0.03001 40 3PY -0.12590 -0.01396 0.40556 0.53407 -0.15325 41 3PZ 0.93718 0.13543 0.47295 0.65216 0.07494 42 4XX -0.06242 -0.10239 0.04176 0.07335 0.26298 43 4YY -0.01082 0.14251 -0.04178 -0.13170 -0.03432 44 4ZZ 0.05558 -0.03611 0.03454 0.02415 -0.16875 45 4XY -0.04597 -0.02463 -0.16096 0.02942 0.04699 46 4XZ 0.01714 -0.00698 -0.18043 -0.11452 0.19645 47 4YZ 0.00305 0.15730 0.05025 0.03165 -0.03479 48 5 C 1S -0.02761 -0.00163 -0.00856 -0.00401 0.00634 49 2S -0.50667 -0.31199 -0.28791 0.12691 0.07799 50 2PX -0.02852 -0.12853 0.01928 -0.03719 0.05607 51 2PY 0.13560 0.11000 0.10715 -0.05718 -0.05511 52 2PZ 0.13685 0.19070 0.03787 -0.05336 0.03725 53 3S 0.90729 0.57822 0.84725 0.51251 -0.12441 54 3PX -0.59725 0.20988 0.13599 0.30386 -0.29132 55 3PY -0.60156 -0.50080 -1.03554 -0.60070 -0.09716 56 3PZ 0.75418 -0.27165 0.06178 0.55114 0.11915 57 4XX -0.08684 -0.01763 0.03344 0.31111 0.15392 58 4YY -0.02222 0.01365 0.03358 -0.12848 -0.11036 59 4ZZ 0.06474 0.02226 -0.02827 -0.18701 0.02754 60 4XY 0.10281 -0.19838 -0.01979 -0.11436 0.17317 61 4XZ -0.03278 -0.10309 0.05328 0.12161 0.16780 62 4YZ -0.05032 0.17131 -0.10757 -0.39393 0.14875 63 6 H 1S 0.07126 0.01559 0.13114 0.16113 0.12831 64 2S 0.11392 0.14265 0.29870 0.17105 0.05955 65 7 C 1S 0.11688 0.00461 0.00949 0.01411 -0.01520 66 2S 1.49970 0.23775 0.15289 -0.09633 -0.08488 67 2PX -0.18794 0.05671 -0.02572 -0.01531 0.03138 68 2PY -0.04758 0.24752 0.02932 -0.01915 0.01978 69 2PZ 0.03922 -0.05325 0.02556 -0.13111 0.00291 70 3S -4.81155 -0.55131 -0.55319 0.18622 0.43872 71 3PX 0.56805 0.09818 0.19365 0.70995 0.01532 72 3PY -0.93606 -0.26817 -0.12945 0.18665 -0.18102 73 3PZ -0.05071 -0.07283 -0.26724 1.21678 0.09513 74 4XX -0.06500 0.10215 -0.01116 0.15447 0.13303 75 4YY -0.02909 -0.29927 0.10354 -0.04342 -0.12675 76 4ZZ 0.14933 0.17306 -0.09473 -0.09067 0.02248 77 4XY -0.12628 0.23905 0.20361 0.07315 -0.09526 78 4XZ -0.12816 -0.01827 0.20954 -0.25915 0.14043 79 4YZ 0.01851 -0.27386 -0.09736 0.24752 -0.00526 80 8 H 1S 0.40401 0.03279 0.01249 0.32240 -0.07162 81 2S 0.36239 0.01742 -0.01089 0.39736 -0.00900 82 9 H 1S 0.40035 0.02301 0.03414 -0.16967 -0.21882 83 2S 0.15295 0.02454 0.01228 -0.34451 -0.01574 84 10 C 1S -0.11686 0.00436 0.00951 -0.01409 -0.01520 85 2S -1.49993 0.23453 0.15294 0.09654 -0.08465 86 2PX 0.18774 0.05706 -0.02579 0.01531 0.03128 87 2PY -0.04697 -0.24765 -0.02928 -0.01918 -0.01982 88 2PZ -0.03898 -0.05329 0.02547 0.13115 0.00301 89 3S 4.81175 -0.54072 -0.55327 -0.18703 0.43859 90 3PX -0.56790 0.09739 0.19441 -0.70985 0.01564 91 3PY -0.93677 0.26616 0.12920 0.18614 0.18127 92 3PZ 0.05102 -0.07212 -0.26623 -1.21694 0.09493 93 4XX 0.06474 0.10245 -0.01095 -0.15450 0.13304 94 4YY 0.03008 -0.29901 0.10357 0.04372 -0.12671 95 4ZZ -0.14998 0.17240 -0.09496 0.09036 0.02241 96 4XY -0.12587 -0.23941 -0.20360 0.07297 0.09513 97 4XZ 0.12852 -0.01792 0.20946 0.25930 0.14056 98 4YZ 0.01798 0.27402 0.09707 0.24793 0.00539 99 11 H 1S -0.40391 0.03207 0.01274 -0.32224 -0.07161 100 2S -0.36247 0.01690 -0.01043 -0.39736 -0.00909 101 12 H 1S -0.40029 0.02201 0.03398 0.16979 -0.21885 102 2S -0.15292 0.02397 0.01191 0.34450 -0.01582 103 13 H 1S 0.04272 -0.12974 -0.27893 0.15663 0.20261 104 2S 0.15355 -0.03025 -0.18370 0.22000 0.02946 105 14 H 1S -0.04271 -0.12968 -0.27886 -0.15694 0.20268 106 2S -0.15346 -0.03030 -0.18356 -0.22016 0.02949 107 15 C 1S -0.00001 0.01562 -0.03393 -0.00001 -0.01129 108 2S -0.00006 0.25359 -0.49546 -0.00014 -0.05501 109 2PX 0.00002 -0.02391 -0.06421 -0.00001 -0.05200 110 2PY 0.04439 0.00006 -0.00004 0.01420 -0.00003 111 2PZ -0.00004 0.03622 0.02641 0.00001 -0.00654 112 3S 0.00044 -1.19772 1.45663 0.00045 0.12026 113 3PX 0.00014 -0.39428 0.40076 0.00015 -0.05721 114 3PY 0.05366 0.00002 -0.00009 0.01812 -0.00020 115 3PZ 0.00033 -0.03173 -0.66776 -0.00016 -0.36387 116 4XX -0.00006 0.01833 0.27116 0.00012 0.31738 117 4YY 0.00005 -0.10134 -0.13620 -0.00008 -0.36027 118 4ZZ 0.00003 0.06952 -0.12661 -0.00004 0.06387 119 4XY -0.02585 -0.00007 -0.00003 -0.00474 -0.00018 120 4XZ 0.00009 0.03447 -0.14758 -0.00005 0.01358 121 4YZ -0.01356 -0.00003 0.00002 -0.03401 0.00003 122 16 H 1S -0.00002 0.03145 -0.22501 -0.00007 -0.27398 123 2S 0.00009 0.02031 -0.23201 -0.00005 -0.06013 124 17 H 1S -0.00011 0.08495 0.03392 0.00000 0.02141 125 2S -0.00018 0.15233 0.08425 0.00001 0.12573 126 18 O 1S -0.01116 -0.02495 0.02562 -0.00807 -0.00432 127 2S -0.20870 -0.36560 0.30815 -0.10243 -0.00573 128 2PX -0.00669 -0.02731 -0.04505 0.00523 -0.02902 129 2PY 0.02178 -0.02696 -0.05009 0.00545 0.03766 130 2PZ 0.01766 -0.01430 -0.04655 0.00651 -0.04535 131 3S 0.73822 1.22325 -1.17096 0.46612 0.14118 132 3PX 0.07005 0.01732 -0.01327 0.09004 0.00335 133 3PY 0.01167 0.38200 -0.16765 0.03762 0.01420 134 3PZ -0.10679 0.05561 0.26242 -0.08065 0.13661 135 4XX -0.02141 -0.07620 0.07608 -0.00467 -0.12426 136 4YY -0.09766 -0.13759 0.23735 -0.04821 -0.00324 137 4ZZ -0.01849 -0.03023 -0.11708 -0.01203 0.13898 138 4XY -0.04187 0.04057 0.16064 0.00214 0.08510 139 4XZ 0.01879 0.11764 -0.15204 0.01492 0.07324 140 4YZ 0.04696 0.02196 0.05538 0.01834 0.08345 141 19 O 1S 0.01115 -0.02493 0.02561 0.00808 -0.00435 142 2S 0.20886 -0.36511 0.30813 0.10266 -0.00571 143 2PX 0.00675 -0.02727 -0.04501 -0.00524 -0.02904 144 2PY 0.02169 0.02698 0.05002 0.00546 -0.03806 145 2PZ -0.01761 -0.01434 -0.04655 -0.00651 -0.04520 146 3S -0.73840 1.22169 -1.17061 -0.46686 0.14145 147 3PX -0.06980 0.01711 -0.01334 -0.09009 0.00317 148 3PY 0.01199 -0.38199 0.16764 0.03775 -0.01370 149 3PZ 0.10636 0.05581 0.26246 0.08077 0.13629 150 4XX 0.02143 -0.07609 0.07621 0.00471 -0.12406 151 4YY 0.09761 -0.13745 0.23722 0.04835 -0.00404 152 4ZZ 0.01859 -0.03020 -0.11712 0.01197 0.13944 153 4XY -0.04177 -0.04068 -0.16057 0.00204 -0.08460 154 4XZ -0.01870 0.11757 -0.15212 -0.01498 0.07292 155 4YZ 0.04702 -0.02185 -0.05539 0.01833 -0.08347 156 20 C 1S 0.03855 0.00800 0.00716 -0.00381 0.01154 157 2S 0.55627 0.11312 0.08802 0.02312 0.31133 158 2PX 0.15495 0.00039 -0.10888 0.03029 -0.05035 159 2PY 0.04913 -0.05794 -0.01456 0.00055 0.03006 160 2PZ -0.05751 0.03550 -0.01151 -0.02129 0.14155 161 3S -1.88180 -0.22054 0.24324 0.10249 -0.43575 162 3PX -1.14385 0.09394 -0.03548 -0.33229 0.02899 163 3PY 0.39711 0.13732 0.36981 0.07290 -0.07473 164 3PZ 0.78125 -0.27998 -0.07484 0.45495 -0.11298 165 4XX 0.01419 -0.04514 -0.14413 0.00168 -0.14884 166 4YY -0.00745 0.00740 0.06348 -0.00628 0.10875 167 4ZZ 0.01669 0.04899 0.06605 -0.00307 -0.00819 168 4XY -0.03392 -0.02102 -0.21695 -0.02320 -0.11805 169 4XZ -0.01687 -0.00116 -0.15229 -0.01282 0.13643 170 4YZ -0.13585 -0.00450 0.00241 -0.03477 0.18388 171 21 H 1S 0.25707 -0.02437 -0.12276 0.04780 0.19795 172 2S 0.50263 -0.15814 -0.11330 0.14894 -0.00192 173 22 C 1S -0.03852 0.00792 0.00717 0.00383 0.01154 174 2S -0.55573 0.11190 0.08813 -0.02296 0.31141 175 2PX -0.15477 0.00003 -0.10883 -0.03039 -0.05042 176 2PY 0.04910 0.05801 0.01449 0.00058 -0.03043 177 2PZ 0.05749 0.03562 -0.01150 0.02132 0.14160 178 3S 1.88031 -0.21633 0.24279 -0.10262 -0.43692 179 3PX 1.14365 0.09639 -0.03579 0.33228 0.02875 180 3PY 0.39771 -0.13628 -0.36987 0.07269 0.07345 181 3PZ -0.78089 -0.28142 -0.07452 -0.45490 -0.11405 182 4XX -0.01407 -0.04513 -0.14401 -0.00171 -0.14893 183 4YY 0.00742 0.00741 0.06346 0.00633 0.10869 184 4ZZ -0.01677 0.04895 0.06597 0.00308 -0.00801 185 4XY -0.03425 0.02090 0.21693 -0.02312 0.11761 186 4XZ 0.01709 -0.00114 -0.15230 0.01283 0.13622 187 4YZ -0.13597 0.00420 -0.00228 -0.03493 -0.18370 188 23 H 1S -0.25681 -0.02489 -0.12267 -0.04772 0.19738 189 2S -0.50191 -0.15909 -0.11312 -0.14891 -0.00235 136 137 138 139 140 V V V V V Eigenvalues -- 1.89385 1.89862 1.94416 1.96129 1.96314 1 1 C 1S 0.00689 0.00071 -0.00371 0.03407 0.00104 2 2S 0.12300 -0.05017 -0.03645 0.51698 0.26633 3 2PX 0.02204 -0.00840 0.01686 -0.02771 0.01681 4 2PY 0.07391 0.02305 0.07913 0.13156 0.09224 5 2PZ 0.01209 -0.03465 0.09711 -0.04056 0.05906 6 3S -0.37260 -0.19552 0.29749 -1.65210 -0.42760 7 3PX -0.07956 0.02836 -0.11708 0.03680 -0.05242 8 3PY -0.10486 -0.38778 0.24217 0.20799 -0.16696 9 3PZ -0.15635 -0.23056 -0.29346 0.07670 -0.09656 10 4XX -0.01802 -0.15286 0.04384 0.08360 -0.01371 11 4YY -0.14076 -0.01504 -0.08292 -0.40767 0.04753 12 4ZZ 0.14402 0.12059 0.10754 0.26819 -0.00702 13 4XY -0.05853 0.00324 -0.18581 -0.09332 -0.06567 14 4XZ 0.02770 -0.17927 0.06303 -0.07117 0.10242 15 4YZ 0.01871 -0.02776 -0.23078 -0.09972 -0.08692 16 2 H 1S 0.13203 -0.03167 0.14725 0.55446 -0.00108 17 2S -0.04512 -0.15030 0.05661 0.11578 -0.02082 18 3 C 1S 0.00170 -0.00993 0.00565 0.00071 -0.00325 19 2S -0.04972 -0.28381 -0.13721 0.03640 -0.01373 20 2PX -0.01323 0.01643 0.02074 -0.00780 -0.03710 21 2PY 0.06311 -0.08952 -0.09786 0.19497 -0.05727 22 2PZ 0.03477 0.03385 -0.00287 0.02760 0.00997 23 3S 0.19685 0.52908 0.03981 -0.06032 0.21597 24 3PX 0.09071 0.09392 -0.01471 0.20066 0.02521 25 3PY -0.13301 0.10848 0.09121 -0.47232 0.01544 26 3PZ -0.14682 -0.28892 0.10638 -0.43161 -0.00235 27 4XX 0.04627 -0.21391 0.06206 0.09632 -0.03090 28 4YY -0.00589 0.18711 0.21746 0.04635 0.08733 29 4ZZ -0.05698 -0.05054 -0.26782 -0.16861 -0.06774 30 4XY -0.04488 -0.09946 -0.00840 -0.04618 0.10056 31 4XZ -0.04243 -0.11163 0.00058 0.01529 -0.01822 32 4YZ 0.05706 0.08731 -0.07479 0.17616 -0.17958 33 4 C 1S -0.00161 -0.00994 0.00565 -0.00068 -0.00325 34 2S 0.05186 -0.28337 -0.13730 -0.03664 -0.01380 35 2PX 0.01318 0.01658 0.02069 0.00801 -0.03704 36 2PY 0.06247 0.08991 0.09747 0.19499 0.05793 37 2PZ -0.03513 0.03354 -0.00275 -0.02769 0.00981 38 3S -0.20131 0.52759 0.04028 0.05969 0.21598 39 3PX -0.09142 0.09312 -0.01411 -0.20096 0.02430 40 3PY -0.13234 -0.10950 -0.09022 -0.47233 -0.01690 41 3PZ 0.14921 -0.28764 0.10509 0.43204 -0.00063 42 4XX -0.04431 -0.21429 0.06226 -0.09608 -0.03122 43 4YY 0.00463 0.18716 0.21752 -0.04604 0.08730 44 4ZZ 0.05693 -0.05009 -0.26815 0.16813 -0.06730 45 4XY -0.04550 0.09917 0.00859 -0.04583 -0.10071 46 4XZ 0.04351 -0.11131 0.00048 -0.01504 -0.01822 47 4YZ 0.05766 -0.08696 0.07431 0.17589 0.18009 48 5 C 1S -0.00690 0.00065 -0.00363 -0.03408 0.00093 49 2S -0.12272 -0.05128 -0.03496 -0.51781 0.26464 50 2PX -0.02190 -0.00853 0.01683 0.02762 0.01682 51 2PY 0.07400 -0.02248 -0.07943 0.13166 -0.09177 52 2PZ -0.01175 -0.03466 0.09698 0.04059 0.05922 53 3S 0.37437 -0.19233 0.29300 1.65403 -0.42199 54 3PX 0.07894 0.02880 -0.11721 -0.03649 -0.05219 55 3PY -0.10823 0.38686 -0.24235 0.20686 0.16744 56 3PZ 0.15804 -0.22986 -0.29318 -0.07699 -0.09681 57 4XX 0.01941 -0.15297 0.04392 -0.08329 -0.01392 58 4YY 0.14064 -0.01392 -0.08366 0.40724 0.04891 59 4ZZ -0.14480 0.11971 0.10806 -0.26800 -0.00801 60 4XY -0.05819 -0.00360 0.18610 -0.09320 0.06529 61 4XZ -0.02617 -0.17948 0.06295 0.07085 0.10262 62 4YZ 0.01871 0.02817 0.23088 -0.09975 0.08658 63 6 H 1S -0.13149 -0.03269 0.14840 -0.55406 -0.00289 64 2S 0.04642 -0.14999 0.05690 -0.11552 -0.02113 65 7 C 1S -0.00291 0.02387 0.02059 0.00055 -0.00896 66 2S 0.04942 -0.16044 -0.09717 -0.02465 -0.04221 67 2PX -0.04467 0.03732 0.00154 -0.02431 0.00020 68 2PY 0.02944 -0.10539 -0.08821 0.11230 -0.03833 69 2PZ 0.01588 0.00930 0.00754 -0.02562 0.02966 70 3S 0.04239 -0.15529 -0.25127 0.14398 0.21435 71 3PX 0.31810 -0.04758 0.27302 0.24398 0.00546 72 3PY -0.04753 0.28941 0.12933 -0.58834 0.00509 73 3PZ 0.16276 0.12679 0.10492 0.25048 0.03884 74 4XX 0.01888 -0.18402 -0.13971 0.01111 0.01547 75 4YY 0.02007 0.29146 0.29801 0.02076 0.00648 76 4ZZ -0.04897 -0.09715 -0.13172 -0.05060 -0.02372 77 4XY 0.13304 -0.06316 -0.10190 0.23540 -0.08912 78 4XZ 0.07687 -0.17931 0.04128 0.11221 0.11861 79 4YZ -0.00109 -0.14303 -0.21562 -0.17710 0.00914 80 8 H 1S 0.06409 0.23229 0.24524 0.08387 -0.03513 81 2S 0.02714 0.02889 0.01324 -0.05769 -0.00056 82 9 H 1S -0.07139 0.14636 -0.02365 -0.07516 -0.11057 83 2S -0.11790 0.00922 -0.08272 -0.23751 0.00235 84 10 C 1S 0.00273 0.02390 0.02059 -0.00046 -0.00896 85 2S -0.04840 -0.16077 -0.09700 0.02446 -0.04216 86 2PX 0.04447 0.03761 0.00133 0.02433 0.00034 87 2PY 0.02864 0.10562 0.08797 0.11241 0.03872 88 2PZ -0.01595 0.00903 0.00752 0.02542 0.02971 89 3S -0.04096 -0.15600 -0.25082 -0.14534 0.21364 90 3PX -0.31762 -0.04913 0.27403 -0.24362 0.00434 91 3PY -0.04525 -0.28978 -0.12794 -0.58882 -0.00706 92 3PZ -0.16358 0.12655 0.10568 -0.25024 0.03772 93 4XX -0.01743 -0.18414 -0.13969 -0.01156 0.01543 94 4YY -0.02223 0.29140 0.29827 -0.02012 0.00638 95 4ZZ 0.04966 -0.09690 -0.13205 0.05049 -0.02351 96 4XY 0.13261 0.06397 0.10128 0.23504 0.09003 97 4XZ -0.07531 -0.17999 0.04159 -0.11268 0.11813 98 4YZ -0.00194 0.14271 0.21568 -0.17675 -0.00966 99 11 H 1S -0.06577 0.23208 0.24544 -0.08327 -0.03548 100 2S -0.02741 0.02904 0.01321 0.05769 -0.00039 101 12 H 1S 0.07002 0.14673 -0.02389 0.07568 -0.11021 102 2S 0.11782 0.00983 -0.08341 0.23736 0.00325 103 13 H 1S 0.04336 0.07900 0.02831 0.20816 -0.13234 104 2S -0.01316 0.02462 -0.03726 -0.00002 0.01462 105 14 H 1S -0.04365 0.07868 0.02871 -0.20767 -0.13309 106 2S 0.01296 0.02464 -0.03717 -0.00016 0.01452 107 15 C 1S 0.00001 -0.00265 0.00999 0.00001 -0.01280 108 2S -0.00014 0.03867 0.06293 0.00006 -0.03915 109 2PX 0.00004 -0.02464 -0.01163 -0.00006 0.06458 110 2PY 0.09370 0.00035 -0.00009 0.08848 0.00019 111 2PZ -0.00009 0.01385 0.01101 -0.00012 0.09068 112 3S 0.00047 -0.16727 -0.44731 -0.00045 0.36491 113 3PX -0.00045 0.06056 -0.28182 -0.00084 0.37931 114 3PY 0.20594 0.00072 0.00003 -0.06798 -0.00005 115 3PZ -0.00014 -0.11124 -0.10811 -0.00158 0.89924 116 4XX -0.00054 0.25377 -0.15211 0.00007 -0.17911 117 4YY 0.00061 -0.26724 0.14208 0.00022 -0.08511 118 4ZZ -0.00008 0.01519 -0.00083 -0.00035 0.29425 119 4XY 0.06651 0.00016 0.00019 -0.18828 -0.00033 120 4XZ 0.00047 -0.10358 0.10381 0.00063 -0.29816 121 4YZ -0.03542 -0.00014 -0.00002 0.06406 0.00008 122 16 H 1S -0.00013 -0.06185 0.01127 -0.00069 0.37872 123 2S -0.00026 0.03674 -0.07677 -0.00046 0.20254 124 17 H 1S 0.00022 -0.00828 0.10166 0.00083 -0.54687 125 2S -0.00015 0.08923 0.07088 0.00045 -0.25218 126 18 O 1S -0.01321 0.00772 -0.01628 0.01389 0.01132 127 2S 0.01155 0.00653 -0.19176 -0.01391 -0.00659 128 2PX 0.03056 -0.01854 -0.01160 0.07726 -0.05622 129 2PY 0.18862 -0.00326 -0.01979 -0.12005 -0.02898 130 2PZ 0.06670 0.03460 -0.05025 -0.06787 0.19153 131 3S 0.17852 -0.11980 0.70888 -0.23208 -0.20616 132 3PX -0.12909 -0.18196 0.17146 -0.19939 -0.04810 133 3PY -0.24993 0.00719 0.20177 0.15552 -0.02092 134 3PZ -0.13375 0.05637 0.06218 0.13269 -0.42173 135 4XX 0.14425 -0.04531 -0.00554 -0.04876 0.08421 136 4YY -0.43046 0.00183 -0.05040 0.20212 -0.01628 137 4ZZ 0.21852 0.07950 -0.07600 -0.09324 -0.04035 138 4XY -0.32697 0.04665 0.00943 0.02984 -0.05370 139 4XZ -0.18690 0.00794 0.01114 0.04241 0.07513 140 4YZ 0.00794 -0.00878 0.06342 0.00164 -0.37982 141 19 O 1S 0.01314 0.00780 -0.01625 -0.01396 0.01128 142 2S -0.01170 0.00635 -0.19162 0.01400 -0.00641 143 2PX -0.03048 -0.01876 -0.01141 -0.07705 -0.05654 144 2PY 0.18850 0.00453 0.01999 -0.12020 0.02861 145 2PZ -0.06711 0.03418 -0.05037 0.06706 0.19171 146 3S -0.17697 -0.12044 0.70797 0.23323 -0.20591 147 3PX 0.13046 -0.18088 0.17084 0.19993 -0.04733 148 3PY -0.24997 -0.00897 -0.20195 0.15530 0.02146 149 3PZ 0.13382 0.05713 0.06247 -0.13115 -0.42198 150 4XX -0.14421 -0.04638 -0.00552 0.04854 0.08438 151 4YY 0.43046 0.00475 -0.05002 -0.20204 -0.01683 152 4ZZ -0.21884 0.07804 -0.07622 0.09321 -0.04008 153 4XY -0.32683 -0.04898 -0.00942 0.02960 0.05358 154 4XZ 0.18693 0.00927 0.01114 -0.04249 0.07511 155 4YZ 0.00755 0.00881 -0.06340 0.00033 0.37979 156 20 C 1S -0.00195 0.00905 -0.00044 0.01891 -0.00033 157 2S -0.06740 -0.02353 0.08836 0.27991 0.05781 158 2PX -0.02165 -0.09242 0.06282 0.10898 0.04413 159 2PY 0.21524 -0.01307 0.01750 0.00069 -0.14016 160 2PZ -0.00055 0.11511 -0.06968 0.02103 0.00754 161 3S -0.34161 0.08465 -0.25297 -0.78382 0.00212 162 3PX -0.11917 0.01310 0.01139 -0.28529 -0.02503 163 3PY 0.57879 0.03246 0.00647 -0.25642 0.18628 164 3PZ -0.38939 0.08000 -0.28896 -0.08763 0.06535 165 4XX -0.01557 0.02778 -0.10354 -0.01026 0.03512 166 4YY -0.05890 0.03340 0.07666 -0.02745 -0.23800 167 4ZZ 0.08212 -0.03739 -0.01124 -0.00573 0.24230 168 4XY 0.24213 -0.13920 0.06232 -0.11322 -0.13611 169 4XZ -0.11538 0.08054 -0.17366 -0.03559 -0.04647 170 4YZ -0.10823 0.32006 -0.29378 -0.03521 0.11991 171 21 H 1S -0.30712 0.28759 -0.29200 0.17478 0.05362 172 2S -0.18520 -0.11224 0.03161 0.08589 -0.04353 173 22 C 1S 0.00192 0.00904 -0.00038 -0.01891 -0.00038 174 2S 0.06819 -0.02315 0.08932 -0.27977 0.05708 175 2PX 0.02221 -0.09226 0.06311 -0.10907 0.04379 176 2PY 0.21501 0.01460 -0.01759 0.00020 0.14026 177 2PZ 0.00003 0.11510 -0.06963 -0.02123 0.00751 178 3S 0.33994 0.08794 -0.25639 0.78356 0.00433 179 3PX 0.11899 0.01345 0.01080 0.28546 -0.02393 180 3PY 0.57932 -0.02821 -0.00645 -0.25612 -0.18689 181 3PZ 0.38849 0.08309 -0.28920 0.08684 0.06561 182 4XX 0.01503 0.02786 -0.10357 0.00983 0.03510 183 4YY 0.05901 0.03385 0.07656 0.02836 -0.23786 184 4ZZ -0.08198 -0.03797 -0.01123 0.00506 0.24232 185 4XY 0.24132 0.14086 -0.06206 -0.11393 0.13583 186 4XZ 0.11505 0.08132 -0.17376 0.03552 -0.04633 187 4YZ -0.10630 -0.32085 0.29396 -0.03401 -0.12009 188 23 H 1S 0.30550 0.28974 -0.29163 -0.17584 0.05323 189 2S 0.18604 -0.11084 0.03192 -0.08572 -0.04375 141 142 143 144 145 V V V V V Eigenvalues -- 1.98887 2.01320 2.01547 2.02323 2.05931 1 1 C 1S 0.00056 0.01470 0.00639 0.00009 0.00459 2 2S 0.18398 0.46086 -0.19135 -0.51365 0.22253 3 2PX 0.04839 -0.06328 -0.13167 0.00093 -0.08249 4 2PY 0.06260 0.08425 -0.04404 -0.17134 0.04161 5 2PZ -0.07032 0.05211 0.12488 -0.05488 0.09143 6 3S -0.44440 -1.02448 0.65089 0.77294 -0.39376 7 3PX -0.18246 0.21133 0.51853 0.00119 0.05751 8 3PY -0.10501 -0.39330 0.61581 0.63566 -0.20485 9 3PZ -0.04658 0.00672 -0.13099 0.17932 -0.02590 10 4XX -0.04962 0.01113 0.16395 0.04164 -0.02337 11 4YY -0.07477 0.08714 -0.13751 -0.07793 0.10040 12 4ZZ 0.09555 -0.10947 -0.00892 0.04570 -0.08271 13 4XY -0.17728 0.05802 0.26658 -0.04080 -0.03972 14 4XZ 0.08124 -0.05810 -0.16291 -0.13528 -0.05226 15 4YZ 0.01990 -0.03139 -0.12963 0.06057 -0.09203 16 2 H 1S 0.10064 -0.03125 0.15721 0.11897 -0.04973 17 2S -0.03339 -0.01737 0.14271 0.11898 -0.03522 18 3 C 1S -0.00521 -0.00920 0.01016 0.01045 0.00454 19 2S -0.16820 -0.05776 0.45301 0.05740 0.13683 20 2PX -0.02969 0.00698 0.03148 0.05752 0.02366 21 2PY 0.01959 -0.05028 0.08734 0.13751 0.01518 22 2PZ 0.06795 0.00374 -0.12948 -0.01380 -0.02536 23 3S 0.57513 0.51942 -1.60827 -0.49896 0.01997 24 3PX 0.16732 -0.06133 -0.23843 -0.05994 -0.04227 25 3PY 0.11765 -0.02012 -0.72134 -0.12807 -0.02169 26 3PZ -0.43408 -0.10941 0.72324 0.11141 0.06516 27 4XX 0.01749 -0.04556 0.01122 0.14838 0.13775 28 4YY -0.03040 0.03412 0.09966 -0.15847 -0.07042 29 4ZZ -0.00107 0.00313 -0.12513 0.04437 -0.03690 30 4XY -0.07739 0.07168 0.07125 -0.17760 0.00410 31 4XZ -0.00842 -0.01150 0.02998 0.10607 -0.00927 32 4YZ 0.00835 -0.22229 0.09631 0.31508 -0.15624 33 4 C 1S 0.00522 -0.00912 -0.01023 0.01045 0.00454 34 2S 0.16824 -0.05436 -0.45321 0.05707 0.13694 35 2PX 0.02963 0.00725 -0.03146 0.05748 0.02364 36 2PY 0.01963 0.04958 0.08778 -0.13742 -0.01518 37 2PZ -0.06793 0.00273 0.12944 -0.01366 -0.02539 38 3S -0.57562 0.50733 1.61189 -0.49757 0.01954 39 3PX -0.16719 -0.06317 0.23791 -0.05982 -0.04230 40 3PY 0.11764 0.02560 -0.72155 0.12778 0.02160 41 3PZ 0.43436 -0.10402 -0.72384 0.11093 0.06536 42 4XX -0.01744 -0.04546 -0.01151 0.14838 0.13769 43 4YY 0.03061 0.03500 -0.09942 -0.15877 -0.07034 44 4ZZ 0.00082 0.00206 0.12512 0.04467 -0.03693 45 4XY -0.07746 -0.07217 0.07058 0.17756 -0.00415 46 4XZ 0.00840 -0.01112 -0.03002 0.10580 -0.00921 47 4YZ 0.00844 0.22153 0.09818 -0.31499 0.15629 48 5 C 1S -0.00060 0.01476 -0.00629 0.00012 0.00458 49 2S -0.18437 0.45958 0.19503 -0.51312 0.22239 50 2PX -0.04830 -0.06420 0.13122 0.00093 -0.08246 51 2PY 0.06252 -0.08396 -0.04481 0.17134 -0.04157 52 2PZ 0.07044 0.05305 -0.12447 -0.05501 0.09145 53 3S 0.44605 -1.02005 -0.65866 0.77101 -0.39321 54 3PX 0.18214 0.21510 -0.51711 0.00100 0.05751 55 3PY -0.10526 0.38862 0.61929 -0.63484 0.20473 56 3PZ 0.04611 0.00572 0.13093 0.17980 -0.02579 57 4XX 0.04971 0.01239 -0.16380 0.04138 -0.02331 58 4YY 0.07464 0.08600 0.13810 -0.07772 0.10042 59 4ZZ -0.09543 -0.10946 0.00807 0.04571 -0.08277 60 4XY -0.17726 -0.05992 0.26619 0.04078 0.03968 61 4XZ -0.08098 -0.05920 0.16261 -0.13537 -0.05222 62 4YZ 0.01993 0.03237 -0.12946 -0.06073 0.09199 63 6 H 1S -0.10065 -0.02992 -0.15763 0.11881 -0.04977 64 2S 0.03333 -0.01627 -0.14293 0.11899 -0.03523 65 7 C 1S 0.00110 0.00129 0.01904 0.01321 -0.00750 66 2S 0.28282 -0.11255 -0.29361 -0.03673 -0.18269 67 2PX -0.10860 -0.05671 0.18709 0.06087 0.01918 68 2PY 0.01492 -0.06390 0.02644 0.03829 -0.05958 69 2PZ 0.04216 -0.01718 -0.10362 -0.02978 -0.00706 70 3S -0.41235 0.30748 -0.32922 -0.27596 0.28722 71 3PX 0.47225 -0.09921 -0.56370 0.00250 -0.15062 72 3PY -0.23154 0.07781 -0.01817 -0.06358 0.08685 73 3PZ 0.19397 0.08691 -0.35581 -0.03662 0.13944 74 4XX -0.00105 -0.11613 -0.02672 0.07202 0.02105 75 4YY 0.04600 0.12652 -0.08900 0.02642 0.04543 76 4ZZ -0.07371 -0.01332 0.14659 -0.06929 -0.07503 77 4XY 0.10749 0.04996 -0.12024 0.09328 0.00928 78 4XZ 0.13530 -0.10697 -0.22222 -0.12241 -0.09143 79 4YZ 0.04305 0.10152 -0.21994 -0.13393 -0.02456 80 8 H 1S 0.07771 -0.02759 -0.01527 0.12869 0.04175 81 2S 0.10566 -0.02490 -0.16148 -0.00544 0.01923 82 9 H 1S -0.07564 0.12304 0.18252 0.04329 0.00680 83 2S -0.14407 -0.06850 0.17530 0.03237 0.00140 84 10 C 1S -0.00109 0.00143 -0.01905 0.01317 -0.00750 85 2S -0.28265 -0.11478 0.29272 -0.03688 -0.18268 86 2PX 0.10865 -0.05536 -0.18748 0.06075 0.01921 87 2PY 0.01486 0.06368 0.02698 -0.03831 0.05960 88 2PZ -0.04217 -0.01796 0.10355 -0.02972 -0.00708 89 3S 0.41168 0.30534 0.33190 -0.27426 0.28703 90 3PX -0.47202 -0.10321 0.56295 0.00258 -0.15078 91 3PY -0.23172 -0.07743 -0.01862 0.06332 -0.08676 92 3PZ -0.19399 0.08443 0.35651 -0.03610 0.13925 93 4XX 0.00104 -0.11635 0.02613 0.07204 0.02102 94 4YY -0.04603 0.12577 0.08962 0.02659 0.04541 95 4ZZ 0.07376 -0.01211 -0.14664 -0.06949 -0.07498 96 4XY 0.10751 -0.04916 -0.12032 -0.09347 -0.00924 97 4XZ -0.13503 -0.10849 0.22153 -0.12237 -0.09144 98 4YZ 0.04316 -0.09999 -0.22089 0.13373 0.02455 99 11 H 1S -0.07773 -0.02771 0.01502 0.12866 0.04170 100 2S -0.10560 -0.02621 0.16129 -0.00537 0.01916 101 12 H 1S 0.07550 0.12429 -0.18183 0.04313 0.00684 102 2S 0.14416 -0.06731 -0.17577 0.03218 0.00152 103 13 H 1S 0.04980 -0.17307 0.03503 0.27084 -0.08777 104 2S 0.11079 -0.01283 -0.22741 -0.09442 0.00310 105 14 H 1S -0.04983 -0.17273 -0.03641 0.27067 -0.08775 106 2S -0.11074 -0.01460 0.22743 -0.09433 0.00309 107 15 C 1S 0.00008 -0.03835 -0.00009 -0.03347 -0.02131 108 2S 0.00019 -0.27238 -0.00089 -0.17304 0.06535 109 2PX -0.00020 0.05830 0.00009 0.05641 0.11807 110 2PY -0.28692 0.00033 -0.18118 -0.00029 -0.00012 111 2PZ 0.00002 0.04168 0.00016 0.00975 -0.13650 112 3S -0.00208 1.26243 0.00343 1.06924 0.80228 113 3PX -0.00012 0.21517 0.00085 0.16398 -0.28735 114 3PY 0.17165 -0.00010 0.08609 0.00016 -0.00001 115 3PZ 0.00028 -0.43257 -0.00138 0.27252 -0.56980 116 4XX 0.00010 0.11803 0.00051 -0.10889 0.06160 117 4YY 0.00030 -0.21977 -0.00057 -0.20122 0.03702 118 4ZZ -0.00036 0.10064 0.00006 0.36473 -0.07715 119 4XY 0.59532 -0.00055 0.32246 0.00062 0.00014 120 4XZ -0.00021 -0.01960 -0.00028 0.07369 0.43849 121 4YZ -0.23752 0.00025 -0.14662 -0.00021 -0.00008 122 16 H 1S 0.00046 -0.22404 -0.00047 -0.12424 -0.51852 123 2S 0.00023 -0.19378 -0.00053 0.00226 -0.20137 124 17 H 1S 0.00041 -0.13938 -0.00023 -0.42761 0.21750 125 2S 0.00007 0.04249 0.00018 -0.14251 0.01800 126 18 O 1S -0.02358 -0.00460 0.00007 -0.00240 0.02093 127 2S 0.03988 0.48852 0.33323 0.23091 0.15452 128 2PX -0.22158 0.13727 -0.07786 -0.06059 -0.18405 129 2PY 0.16806 0.09178 0.17468 0.04793 0.01819 130 2PZ 0.10049 -0.13854 -0.00982 0.03916 0.00362 131 3S 0.44448 -0.91780 -0.90334 -0.42095 -0.64838 132 3PX 0.39435 -0.09958 -0.04991 0.16854 0.32940 133 3PY -0.06703 -0.19082 -0.30057 -0.08329 -0.22360 134 3PZ -0.17567 0.18675 0.09321 -0.13825 0.14605 135 4XX -0.02046 0.00861 0.06581 0.02137 -0.03513 136 4YY -0.09006 0.17700 -0.00795 0.08627 0.05411 137 4ZZ 0.07286 -0.00098 0.09470 -0.03866 0.08657 138 4XY 0.25557 0.04630 0.05306 0.08024 0.16883 139 4XZ 0.08343 0.17456 0.04047 0.09928 -0.10860 140 4YZ -0.06849 -0.01595 -0.04341 -0.16710 0.14125 141 19 O 1S 0.02357 -0.00456 -0.00009 -0.00235 0.02092 142 2S -0.04132 0.49042 -0.33050 0.23066 0.15427 143 2PX 0.22155 0.13704 0.07889 -0.06018 -0.18390 144 2PY 0.16830 -0.09257 0.17417 -0.04744 -0.01808 145 2PZ -0.10035 -0.13879 0.00897 0.03898 0.00356 146 3S -0.44133 -0.92399 0.89812 -0.42145 -0.64761 147 3PX -0.39449 -0.10036 0.04891 0.16778 0.32925 148 3PY -0.06782 0.19252 -0.29947 0.08290 0.22332 149 3PZ 0.17549 0.18767 -0.09214 -0.13790 0.14609 150 4XX 0.02050 0.00907 -0.06578 0.02134 -0.03523 151 4YY 0.08962 0.17715 0.00898 0.08656 0.05413 152 4ZZ -0.07295 -0.00061 -0.09463 -0.03893 0.08652 153 4XY 0.25589 -0.04630 0.05302 -0.07993 -0.16867 154 4XZ -0.08367 0.17468 -0.03945 0.09912 -0.10860 155 4YZ -0.06861 0.01612 -0.04335 0.16701 -0.14135 156 20 C 1S -0.00013 -0.00263 -0.00345 0.00577 0.00038 157 2S 0.11709 0.10796 0.20820 0.31598 0.13591 158 2PX -0.05770 -0.21836 -0.00526 -0.01668 0.01607 159 2PY -0.07302 0.00708 -0.01013 -0.11358 -0.21794 160 2PZ 0.01367 0.05393 0.08255 0.00526 -0.01439 161 3S 0.27079 0.48268 -0.85791 -0.16046 0.05156 162 3PX -0.32229 0.42298 0.55427 0.05472 -0.10773 163 3PY -0.12762 0.39821 0.40031 0.35948 0.23057 164 3PZ 0.56446 -0.13809 -0.93295 -0.26872 0.14218 165 4XX -0.09348 -0.12221 -0.06557 -0.10498 0.35819 166 4YY 0.08776 0.03086 0.03743 -0.12099 -0.43295 167 4ZZ 0.06292 0.13753 -0.03905 0.21618 0.13671 168 4XY -0.06777 0.09554 0.02866 0.01471 -0.02735 169 4XZ 0.14703 0.36674 -0.15682 -0.07581 -0.04077 170 4YZ 0.04003 -0.18778 0.08368 -0.15054 0.06881 171 21 H 1S 0.15537 -0.25845 -0.15260 -0.24707 0.08948 172 2S 0.16060 -0.21086 -0.30090 -0.08199 -0.01829 173 22 C 1S 0.00016 -0.00264 0.00343 0.00582 0.00037 174 2S -0.11727 0.10928 -0.20790 0.31639 0.13548 175 2PX 0.05809 -0.21831 0.00387 -0.01649 0.01612 176 2PY -0.07318 -0.00712 -0.01031 0.11347 0.21791 177 2PZ -0.01371 0.05446 -0.08216 0.00525 -0.01445 178 3S -0.27214 0.47636 0.86097 -0.16289 0.05293 179 3PX 0.32170 0.42689 -0.55149 0.05466 -0.10808 180 3PY -0.12656 -0.40099 0.39835 -0.35983 -0.23006 181 3PZ -0.56420 -0.14465 0.93235 -0.26906 0.14245 182 4XX 0.09356 -0.12252 0.06485 -0.10487 0.35834 183 4YY -0.08745 0.03095 -0.03713 -0.12117 -0.43302 184 4ZZ -0.06341 0.13726 0.03982 0.21617 0.13664 185 4XY -0.06755 -0.09574 0.02819 -0.01456 0.02725 186 4XZ -0.14729 0.36564 0.15948 -0.07587 -0.04088 187 4YZ 0.03953 0.18735 0.08457 0.15077 -0.06877 188 23 H 1S -0.15463 -0.25948 0.15143 -0.24694 0.08947 189 2S -0.16014 -0.21305 0.29963 -0.08191 -0.01825 146 147 148 149 150 V V V V V Eigenvalues -- 2.07783 2.09878 2.11355 2.18116 2.18365 1 1 C 1S -0.01123 -0.02604 0.00400 0.00993 -0.00947 2 2S -0.18380 -0.37198 -0.02307 0.02864 -0.20563 3 2PX -0.08792 0.08540 -0.05788 -0.05935 0.05179 4 2PY 0.02335 0.05581 -0.03386 -0.01793 -0.04120 5 2PZ 0.17738 0.06335 0.09833 0.07677 -0.08033 6 3S 0.92274 1.45775 -0.02985 -0.21122 0.36466 7 3PX 0.21525 -0.33211 -0.21377 0.09984 -0.12161 8 3PY 0.52855 0.37077 -0.22138 -0.00190 0.18626 9 3PZ 0.11613 -0.31023 -0.10696 -0.15598 0.08661 10 4XX 0.35904 0.22511 -0.07092 0.01294 -0.09754 11 4YY -0.18764 -0.14118 0.13499 -0.02331 0.01637 12 4ZZ -0.09854 -0.00954 -0.08607 0.01731 0.09519 13 4XY 0.17904 -0.11058 -0.08073 0.05833 -0.12978 14 4XZ -0.04874 0.24318 -0.06876 0.04766 0.00499 15 4YZ 0.06572 -0.28370 -0.07433 -0.05136 -0.06182 16 2 H 1S 0.11442 0.05355 -0.14759 0.02674 0.01551 17 2S 0.15981 -0.08833 -0.08742 0.03768 0.01562 18 3 C 1S 0.02663 0.00196 0.00623 0.01265 -0.00513 19 2S 0.33942 0.27227 0.33450 0.21641 -0.22557 20 2PX 0.00510 0.02687 0.01679 0.00049 0.01293 21 2PY 0.08329 0.04645 0.14014 0.00370 -0.03807 22 2PZ -0.04520 -0.14358 -0.03898 -0.06411 0.03960 23 3S -0.86952 -0.87637 -0.15084 -0.61039 -0.04624 24 3PX -0.17063 -0.03725 0.03076 -0.03790 0.03177 25 3PY -0.02440 -0.07558 -0.18880 -0.36764 0.16035 26 3PZ 0.54208 0.35460 0.12210 0.18222 -0.16501 27 4XX 0.23686 0.08410 0.23574 0.01537 -0.00673 28 4YY -0.02868 0.10280 -0.29340 0.02133 0.03622 29 4ZZ -0.17611 -0.13762 0.10167 -0.02581 -0.01737 30 4XY -0.00481 -0.06081 -0.03397 -0.08823 -0.07740 31 4XZ 0.20490 0.23158 -0.11735 0.01852 0.08794 32 4YZ -0.11654 -0.04118 -0.09886 -0.01557 0.15289 33 4 C 1S 0.02663 -0.00196 0.00623 -0.01256 -0.00536 34 2S 0.33952 -0.27214 0.33476 -0.21225 -0.22934 35 2PX 0.00508 -0.02688 0.01679 -0.00070 0.01295 36 2PY -0.08340 0.04649 -0.14017 0.00299 0.03815 37 2PZ -0.04517 0.14355 -0.03912 0.06334 0.04070 38 3S -0.86998 0.87676 -0.15119 0.61110 -0.03612 39 3PX -0.17058 0.03723 0.03069 0.03721 0.03219 40 3PY 0.02497 -0.07567 0.18901 -0.36470 -0.16690 41 3PZ 0.54200 -0.35473 0.12239 -0.17912 -0.16765 42 4XX 0.23690 -0.08416 0.23587 -0.01522 -0.00699 43 4YY -0.02863 -0.10290 -0.29327 -0.02206 0.03577 44 4ZZ -0.17625 0.13779 0.10146 0.02618 -0.01685 45 4XY 0.00483 -0.06105 0.03387 -0.08959 0.07580 46 4XZ 0.20499 -0.23157 -0.11729 -0.02003 0.08763 47 4YZ 0.11633 -0.04082 0.09903 -0.01285 -0.15314 48 5 C 1S -0.01122 0.02605 0.00400 -0.00974 -0.00967 49 2S -0.18354 0.37252 -0.02310 -0.02493 -0.20650 50 2PX -0.08791 -0.08546 -0.05788 0.05840 0.05285 51 2PY -0.02339 0.05570 0.03383 -0.01865 0.04090 52 2PZ 0.17734 -0.06328 0.09840 -0.07535 -0.08167 53 3S 0.92224 -1.45890 -0.02915 0.20436 0.36979 54 3PX 0.21534 0.33227 -0.21366 -0.09767 -0.12355 55 3PY -0.52881 0.37160 0.22140 0.00144 -0.18689 56 3PZ 0.11633 0.31010 -0.10745 0.15460 0.08948 57 4XX 0.35917 -0.22531 -0.07083 -0.01127 -0.09765 58 4YY -0.18797 0.14122 0.13508 0.02309 0.01676 59 4ZZ -0.09840 0.00965 -0.08618 -0.01900 0.09480 60 4XY -0.17912 -0.11073 0.08075 0.05606 0.13089 61 4XZ -0.04876 -0.24309 -0.06865 -0.04774 0.00422 62 4YZ -0.06571 -0.28368 0.07454 -0.05240 0.06098 63 6 H 1S 0.11478 -0.05372 -0.14769 -0.02703 0.01503 64 2S 0.15985 0.08817 -0.08750 -0.03792 0.01504 65 7 C 1S 0.02149 0.01304 -0.00924 -0.01412 0.00368 66 2S -0.34251 0.04296 -0.06417 -0.29461 0.12355 67 2PX 0.08347 0.04461 -0.00269 0.05949 -0.01151 68 2PY -0.08855 -0.04311 -0.01184 -0.01054 0.03244 69 2PZ -0.11459 -0.02507 0.03432 -0.01129 0.00190 70 3S -0.23120 -0.72788 0.22061 0.72530 -0.15618 71 3PX -0.28081 0.20103 0.15596 -0.30234 0.01648 72 3PY 0.19528 -0.09847 0.03554 0.25872 -0.08793 73 3PZ -0.14625 -0.12895 0.42379 0.00655 -0.19052 74 4XX -0.08170 -0.03362 0.28316 0.01563 -0.23816 75 4YY 0.25276 -0.07670 -0.02932 -0.03478 -0.02238 76 4ZZ -0.09748 0.12698 -0.28101 0.05193 0.25465 77 4XY 0.27454 -0.19856 -0.16373 -0.08765 0.06532 78 4XZ -0.16648 0.11198 -0.19475 -0.05952 0.09750 79 4YZ 0.15365 -0.08842 -0.29402 -0.08397 0.05485 80 8 H 1S -0.03998 -0.01023 0.38502 -0.04650 -0.18815 81 2S -0.01012 0.01249 0.04944 -0.05433 -0.01542 82 9 H 1S 0.31295 -0.06339 -0.25203 -0.03212 0.12798 83 2S 0.07923 0.07992 -0.08668 0.07590 0.01814 84 10 C 1S 0.02151 -0.01306 -0.00922 0.01405 0.00393 85 2S -0.34236 -0.04306 -0.06415 0.29228 0.12876 86 2PX 0.08347 -0.04465 -0.00265 -0.05930 -0.01253 87 2PY 0.08846 -0.04304 0.01192 -0.00993 -0.03261 88 2PZ -0.11465 0.02514 0.03433 0.01128 0.00208 89 3S -0.23184 0.72847 0.22010 -0.72208 -0.16952 90 3PX -0.28091 -0.20115 0.15617 0.30192 0.02194 91 3PY -0.19486 -0.09849 -0.03549 0.25720 0.09250 92 3PZ -0.14624 0.12925 0.42336 -0.00327 -0.19067 93 4XX -0.08174 0.03362 0.28303 -0.01147 -0.23837 94 4YY 0.25261 0.07660 -0.02918 0.03512 -0.02183 95 4ZZ -0.09731 -0.12692 -0.28099 -0.05633 0.25371 96 4XY -0.27469 -0.19857 0.16397 -0.08650 -0.06681 97 4XZ -0.16627 -0.11203 -0.19494 0.05775 0.09875 98 4YZ -0.15370 -0.08855 0.29403 -0.08300 -0.05616 99 11 H 1S -0.03998 0.01022 0.38500 0.04978 -0.18729 100 2S -0.01019 -0.01249 0.04932 0.05453 -0.01442 101 12 H 1S 0.31298 0.06335 -0.25205 0.02988 0.12851 102 2S 0.07925 -0.07997 -0.08656 -0.07625 0.01680 103 13 H 1S 0.05696 0.15335 -0.10683 0.01976 0.17836 104 2S -0.12337 -0.05406 -0.00373 -0.06363 0.03046 105 14 H 1S 0.05709 -0.15358 -0.10682 -0.02294 0.17794 106 2S -0.12342 0.05413 -0.00382 0.06302 0.03148 107 15 C 1S 0.01868 -0.00001 0.00406 0.00027 -0.03081 108 2S 0.03164 -0.00013 -0.22082 0.00381 -0.43010 109 2PX -0.05188 -0.00003 -0.08214 0.00004 0.00027 110 2PY 0.00009 0.03414 0.00008 0.05470 0.00047 111 2PZ 0.01736 -0.00001 0.03872 -0.00005 0.00803 112 3S -0.51525 0.00018 0.03341 -0.00937 1.07759 113 3PX 0.07720 0.00022 0.42142 -0.00577 0.65763 114 3PY -0.00005 -0.09445 -0.00006 0.02368 0.00016 115 3PZ 0.25751 -0.00018 0.06388 0.00386 -0.43053 116 4XX -0.00233 0.00020 0.11666 -0.00337 0.36776 117 4YY 0.11657 0.00004 0.18326 -0.00239 0.27641 118 4ZZ -0.11514 -0.00026 -0.30201 0.00578 -0.64640 119 4XY -0.00019 0.02006 -0.00017 -0.21523 -0.00201 120 4XZ -0.14244 -0.00004 -0.25582 0.00173 -0.20880 121 4YZ 0.00010 0.23821 0.00017 -0.44901 -0.00385 122 16 H 1S 0.22821 -0.00001 0.24627 -0.00040 0.05367 123 2S 0.11574 0.00002 0.09598 0.00054 -0.06372 124 17 H 1S 0.04572 0.00018 0.11335 -0.00286 0.31252 125 2S -0.04622 0.00001 -0.02938 0.00017 -0.02095 126 18 O 1S 0.00550 -0.00815 0.00316 0.02022 0.01589 127 2S -0.23145 -0.33213 -0.12547 -0.13834 -0.13118 128 2PX -0.02399 -0.08169 0.09794 -0.11884 0.04589 129 2PY -0.04998 -0.03860 -0.07333 -0.09738 -0.11865 130 2PZ 0.01676 -0.01086 -0.01536 0.13632 -0.04434 131 3S 0.32658 1.10216 0.16939 -0.59996 0.02973 132 3PX -0.00439 0.45911 -0.08010 -0.11642 0.23594 133 3PY 0.07823 0.17813 0.05983 -0.03170 0.03096 134 3PZ -0.03394 -0.04632 -0.07420 -0.14765 -0.00117 135 4XX 0.09916 -0.04733 0.09355 0.17891 0.19119 136 4YY -0.07670 -0.12075 -0.02464 -0.04083 -0.01830 137 4ZZ -0.07091 0.02970 -0.08829 -0.12947 -0.15213 138 4XY -0.06361 0.01709 -0.07982 -0.13614 0.01632 139 4XZ 0.01974 0.05392 0.03829 -0.16420 0.15300 140 4YZ -0.03511 0.11047 -0.03175 -0.27205 -0.04571 141 19 O 1S 0.00549 0.00817 0.00314 -0.02051 0.01551 142 2S -0.23139 0.33221 -0.12538 0.14083 -0.12883 143 2PX -0.02412 0.08180 0.09781 0.11805 0.04791 144 2PY 0.04985 -0.03854 0.07315 -0.09950 0.11681 145 2PZ 0.01680 0.01078 -0.01533 -0.13557 -0.04673 146 3S 0.32673 -1.10270 0.16950 0.59902 0.04150 147 3PX -0.00416 -0.45928 -0.07982 0.11217 0.23836 148 3PY -0.07815 0.17822 -0.05967 -0.03106 -0.03166 149 3PZ -0.03404 0.04652 -0.07429 0.14760 0.00135 150 4XX 0.09916 0.04749 0.09363 -0.18226 0.18806 151 4YY -0.07675 0.12076 -0.02476 0.04126 -0.01767 152 4ZZ -0.07082 -0.02978 -0.08819 0.13207 -0.14986 153 4XY 0.06346 0.01715 0.07976 -0.13589 -0.01880 154 4XZ 0.01987 -0.05384 0.03844 0.16149 0.15605 155 4YZ 0.03516 0.11045 0.03185 -0.27285 0.04090 156 20 C 1S 0.00577 -0.02895 0.00779 0.02846 0.02971 157 2S 0.00896 -0.76574 -0.02294 0.45533 0.64502 158 2PX 0.09157 -0.11841 -0.03405 -0.15802 -0.04865 159 2PY 0.00988 -0.02286 0.03318 0.03302 -0.21236 160 2PZ -0.02815 -0.09464 -0.00269 0.19398 0.08783 161 3S -0.24962 2.89529 -0.16510 -1.88954 -0.68609 162 3PX -0.25267 -0.01980 0.13968 0.99371 0.26580 163 3PY -0.14638 -0.70106 -0.10220 1.05699 0.45710 164 3PZ 0.13772 1.03965 -0.05197 -1.16150 -0.55577 165 4XX 0.00941 0.16380 0.00841 -0.06372 0.16177 166 4YY 0.01790 0.00191 0.04618 0.00561 -0.24320 167 4ZZ -0.03193 -0.03709 -0.02890 0.09644 0.08545 168 4XY -0.06295 0.14648 -0.05362 -0.18373 -0.08581 169 4XZ -0.01774 0.17502 0.13932 0.41868 0.15236 170 4YZ 0.10731 0.08404 -0.01972 -0.15622 -0.11027 171 21 H 1S 0.16210 0.02001 0.03478 -0.15574 -0.06447 172 2S 0.11908 0.14087 0.01701 -0.48869 -0.22862 173 22 C 1S 0.00577 0.02895 0.00778 -0.02898 0.02916 174 2S 0.00907 0.76567 -0.02316 -0.46680 0.63622 175 2PX 0.09159 0.11829 -0.03414 0.15881 -0.04589 176 2PY -0.00983 -0.02284 -0.03311 0.02917 0.21301 177 2PZ -0.02812 0.09471 -0.00269 -0.19551 0.08428 178 3S -0.24941 -2.89490 -0.16423 1.90155 -0.64959 179 3PX -0.25307 0.02008 0.13990 -0.99822 0.24788 180 3PY 0.14665 -0.70121 0.10221 1.06501 -0.43727 181 3PZ 0.13786 -1.03950 -0.05188 1.17108 -0.53376 182 4XX 0.00934 -0.16351 0.00842 0.06076 0.16298 183 4YY 0.01798 -0.00200 0.04626 -0.00120 -0.24318 184 4ZZ -0.03193 0.03695 -0.02897 -0.09797 0.08364 185 4XY 0.06302 0.14651 0.05364 -0.18522 0.08251 186 4XZ -0.01775 -0.17471 0.13928 -0.42122 0.14495 187 4YZ -0.10731 0.08393 0.01967 -0.15803 0.10746 188 23 H 1S 0.16221 -0.01981 0.03472 0.15669 -0.06156 189 2S 0.11915 -0.14100 0.01695 0.49272 -0.21962 151 152 153 154 155 V V V V V Eigenvalues -- 2.23787 2.26190 2.27830 2.27964 2.31629 1 1 C 1S 0.00556 0.00531 0.00967 0.03399 -0.00905 2 2S 0.41118 0.13902 -0.07422 0.39077 -0.43243 3 2PX 0.01150 0.03072 -0.00403 -0.00369 0.00150 4 2PY 0.10835 -0.00043 -0.03920 0.01189 -0.07777 5 2PZ -0.01854 -0.06471 -0.00250 -0.10899 0.08088 6 3S -1.18110 -0.46677 -0.08813 -2.70791 1.25568 7 3PX -0.48297 0.32930 -0.09174 -0.41665 -0.13551 8 3PY -0.98454 0.22507 0.01411 -1.54120 0.74769 9 3PZ -0.20236 0.05048 -0.01217 -0.05274 -0.20939 10 4XX -0.17444 0.21924 0.03636 -0.36109 0.08435 11 4YY 0.23236 -0.31186 0.10437 0.07209 -0.01467 12 4ZZ -0.10852 0.07254 -0.10144 0.20796 0.00889 13 4XY -0.24432 0.18426 -0.12483 -0.10202 -0.24456 14 4XZ -0.04073 0.05002 -0.06651 0.00054 -0.11425 15 4YZ -0.18073 0.17631 -0.04709 -0.05644 0.07023 16 2 H 1S -0.20484 0.25666 -0.03072 -0.10101 0.07122 17 2S -0.22826 0.13076 0.00944 -0.32808 0.13222 18 3 C 1S -0.00648 -0.00846 -0.00425 -0.02784 0.00775 19 2S -0.14700 -0.39010 0.04874 -0.38717 0.15967 20 2PX 0.02348 -0.01848 0.03628 -0.07385 0.01325 21 2PY -0.03838 -0.09397 0.00185 0.07266 -0.00638 22 2PZ -0.03577 0.09682 -0.04371 0.05676 0.06076 23 3S 1.50226 0.42883 0.05977 2.98711 -1.41331 24 3PX 0.45568 -0.09583 0.01933 0.60613 0.09737 25 3PY 0.53555 0.04465 -0.07112 1.03311 -0.66489 26 3PZ -0.43788 -0.26779 0.04885 -1.62262 0.77703 27 4XX 0.25731 -0.27243 0.05556 -0.15042 0.08130 28 4YY 0.02025 0.19186 -0.01853 0.07059 -0.03537 29 4ZZ -0.20390 0.09441 -0.04951 0.11187 -0.13090 30 4XY 0.19411 0.04950 -0.06140 -0.39472 0.33468 31 4XZ -0.20483 0.14887 -0.11311 -0.06606 -0.36034 32 4YZ 0.02501 0.02048 0.03426 -0.03784 0.18246 33 4 C 1S 0.00649 -0.00849 -0.00420 0.02784 -0.00795 34 2S 0.14739 -0.39035 0.04942 0.38687 -0.16231 35 2PX -0.02347 -0.01852 0.03641 0.07376 -0.01225 36 2PY -0.03852 0.09387 -0.00169 0.07264 -0.00436 37 2PZ 0.03568 0.09679 -0.04377 -0.05667 -0.06057 38 3S -1.50259 0.43157 0.05451 -2.98671 1.41880 39 3PX -0.45554 -0.09538 0.01875 -0.60608 -0.09515 40 3PY 0.53592 -0.04573 0.07300 1.03356 -0.66616 41 3PZ 0.43796 -0.26926 0.05196 1.62200 -0.77899 42 4XX -0.25701 -0.27268 0.05610 0.14995 -0.08160 43 4YY -0.02060 0.19202 -0.01871 -0.07047 0.03857 44 4ZZ 0.20398 0.09452 -0.04993 -0.11147 0.12724 45 4XY 0.19419 -0.04898 0.06032 -0.39504 0.33751 46 4XZ 0.20481 0.14898 -0.11355 0.06667 0.35522 47 4YZ 0.02499 -0.02047 -0.03441 -0.03783 0.18209 48 5 C 1S -0.00556 0.00535 0.00961 -0.03400 0.00915 49 2S -0.41140 0.13944 -0.07498 -0.39044 0.43296 50 2PX -0.01149 0.03074 -0.00405 0.00373 -0.00156 51 2PY 0.10844 0.00037 0.03923 0.01188 -0.07809 52 2PZ 0.01856 -0.06487 -0.00222 0.10893 -0.08147 53 3S 1.18132 -0.46921 -0.08321 2.70730 -1.26077 54 3PX 0.48257 0.32905 -0.09145 0.41701 0.13301 55 3PY -0.98445 -0.22378 -0.01658 -1.54128 0.75077 56 3PZ 0.20255 0.05050 -0.01241 0.05312 0.20804 57 4XX 0.17414 0.21891 0.03683 0.36094 -0.07913 58 4YY -0.23215 -0.31187 0.10452 -0.07255 0.01481 59 4ZZ 0.10865 0.07283 -0.10190 -0.20746 -0.01423 60 4XY -0.24431 -0.18441 0.12494 -0.10262 -0.24007 61 4XZ 0.04088 0.05005 -0.06677 -0.00015 0.11044 62 4YZ -0.18045 -0.17604 0.04701 -0.05662 0.06863 63 6 H 1S 0.20467 0.25663 -0.03075 0.10127 -0.07078 64 2S 0.22819 0.13047 0.00996 0.32817 -0.13348 65 7 C 1S -0.02876 0.01046 -0.00123 -0.03964 -0.00497 66 2S -0.20252 0.03220 -0.03600 -0.26135 0.17762 67 2PX -0.04031 0.03766 -0.00642 -0.06888 0.02002 68 2PY -0.01782 0.02679 -0.00372 0.02152 0.08068 69 2PZ 0.05587 0.02811 -0.00765 0.06289 -0.00298 70 3S 1.56566 -0.13334 0.09634 2.23647 -0.71152 71 3PX 0.03469 0.09393 -0.07302 -0.37532 0.17229 72 3PY 0.42514 -0.03971 -0.02295 0.42881 0.10844 73 3PZ 0.23662 -0.12570 0.01150 0.52976 0.13387 74 4XX -0.11357 0.39943 -0.11336 -0.26678 -0.01850 75 4YY 0.04734 0.01875 -0.00751 0.08573 0.17007 76 4ZZ 0.08185 -0.38865 0.13304 0.18297 -0.23229 77 4XY -0.19826 -0.12567 0.07576 -0.24118 -0.15655 78 4XZ 0.18552 0.08563 -0.06168 -0.08944 -0.19413 79 4YZ -0.20796 -0.03081 0.02799 -0.28744 -0.10381 80 8 H 1S -0.06413 0.21061 -0.07466 -0.05429 0.27814 81 2S -0.03949 -0.12926 -0.01736 -0.00638 0.07731 82 9 H 1S -0.21143 -0.23775 0.09514 -0.07644 0.00323 83 2S -0.02529 0.05160 0.00416 -0.05059 0.07237 84 10 C 1S 0.02875 0.01044 -0.00119 0.03965 0.00482 85 2S 0.20240 0.03192 -0.03573 0.26132 -0.17609 86 2PX 0.04028 0.03759 -0.00627 0.06889 -0.02008 87 2PY -0.01777 -0.02676 0.00372 0.02156 0.07978 88 2PZ -0.05584 0.02813 -0.00773 -0.06284 0.00312 89 3S -1.56538 -0.13159 0.09332 -2.23657 0.71291 90 3PX -0.03475 0.09381 -0.07232 0.37547 -0.17418 91 3PY 0.42507 0.03962 0.02322 0.42858 0.10895 92 3PZ -0.23658 -0.12550 0.01077 -0.52999 -0.13430 93 4XX 0.11333 0.39915 -0.11295 0.26728 0.02095 94 4YY -0.04743 0.01875 -0.00758 -0.08578 -0.17288 95 4ZZ -0.08151 -0.38834 0.13269 -0.18340 0.23202 96 4XY -0.19838 0.12574 -0.07597 -0.24086 -0.15657 97 4XZ -0.18560 0.08547 -0.06141 0.08961 0.19390 98 4YZ -0.20774 0.03074 -0.02803 -0.28721 -0.10548 99 11 H 1S 0.06421 0.21037 -0.07440 0.05471 -0.27916 100 2S 0.03950 -0.12935 -0.01742 0.00629 -0.07758 101 12 H 1S 0.21146 -0.23777 0.09509 0.07603 -0.00361 102 2S 0.02524 0.05139 0.00433 0.05057 -0.07107 103 13 H 1S -0.02366 -0.00365 -0.00490 0.13783 -0.13552 104 2S 0.16863 0.03384 -0.04955 0.46579 -0.18496 105 14 H 1S 0.02367 -0.00346 -0.00531 -0.13784 0.13544 106 2S -0.16869 0.03426 -0.05033 -0.46568 0.18541 107 15 C 1S 0.00000 -0.02078 0.00182 -0.00001 0.00000 108 2S -0.00018 -0.16531 -0.25889 0.00022 -0.00001 109 2PX -0.00006 0.04656 -0.09837 0.00013 -0.00004 110 2PY -0.01192 -0.00001 0.00003 -0.00291 0.00328 111 2PZ 0.00002 0.00926 0.03891 -0.00003 -0.00006 112 3S 0.00010 0.59092 0.04722 0.00016 -0.00013 113 3PX 0.00019 0.13818 0.11355 -0.00014 0.00037 114 3PY 0.02064 -0.00004 0.00000 0.01963 -0.07509 115 3PZ -0.00003 -0.51343 -0.29950 -0.00002 0.00069 116 4XX -0.00007 0.09922 -0.16190 0.00014 0.00037 117 4YY 0.00018 0.13408 0.16188 -0.00015 -0.00004 118 4ZZ -0.00009 -0.25366 0.02237 -0.00003 -0.00025 119 4XY -0.06868 -0.00009 -0.00002 0.02980 0.01245 120 4XZ -0.00024 -0.12236 -0.41571 0.00028 0.00044 121 4YZ -0.30602 -0.00013 0.00024 0.18077 0.26799 122 16 H 1S 0.00017 -0.03590 0.21414 -0.00021 -0.00012 123 2S -0.00002 -0.19346 -0.14076 -0.00002 0.00046 124 17 H 1S 0.00002 0.17700 0.00005 0.00003 0.00006 125 2S 0.00001 0.09318 0.15868 -0.00005 -0.00029 126 18 O 1S -0.01238 0.00447 -0.00622 0.00403 0.01621 127 2S 0.03722 -0.00485 -0.18336 0.11894 -0.13100 128 2PX 0.06423 0.03354 0.06786 0.03177 -0.09271 129 2PY 0.05307 -0.03845 -0.05795 -0.02377 -0.06832 130 2PZ -0.02209 -0.04158 -0.02281 0.01169 0.02145 131 3S 0.28080 -0.04742 0.43727 -0.47493 -0.11597 132 3PX 0.01127 0.09510 0.00123 -0.18760 0.12794 133 3PY -0.01957 0.01232 0.15692 -0.03106 0.01885 134 3PZ -0.11919 0.05801 -0.08967 0.06456 0.08285 135 4XX 0.02289 -0.11715 -0.39513 -0.04687 0.02127 136 4YY -0.06194 -0.00240 -0.03036 0.08235 0.00983 137 4ZZ 0.02288 0.12504 0.36616 -0.01389 -0.00378 138 4XY -0.08466 0.00368 -0.07836 0.07089 0.08460 139 4XZ 0.15829 -0.00821 -0.30373 -0.16303 -0.12813 140 4YZ -0.12149 0.04216 0.14730 0.05260 0.12178 141 19 O 1S 0.01238 0.00447 -0.00622 -0.00402 -0.01625 142 2S -0.03743 -0.00463 -0.18349 -0.11861 0.13105 143 2PX -0.06415 0.03358 0.06772 -0.03186 0.09278 144 2PY 0.05315 0.03842 0.05786 -0.02387 -0.06824 145 2PZ 0.02210 -0.04158 -0.02281 -0.01166 -0.02138 146 3S -0.28047 -0.04790 0.43767 0.47423 0.11631 147 3PX -0.01125 0.09487 0.00157 0.18765 -0.12789 148 3PY -0.01967 -0.01226 -0.15681 -0.03079 0.01866 149 3PZ 0.11901 0.05815 -0.08977 -0.06438 -0.08321 150 4XX -0.02317 -0.11722 -0.39500 0.04730 -0.02042 151 4YY 0.06197 -0.00223 -0.03045 -0.08235 -0.00999 152 4ZZ -0.02266 0.12499 0.36616 0.01355 0.00278 153 4XY -0.08453 -0.00379 0.07851 0.07075 0.08436 154 4XZ -0.15857 -0.00840 -0.30344 0.16349 0.12848 155 4YZ -0.12161 -0.04234 -0.14727 0.05276 0.12263 156 20 C 1S -0.01491 0.00350 0.01781 0.01598 -0.00402 157 2S -0.27111 0.31946 0.13461 0.31306 0.15441 158 2PX 0.02211 -0.03475 0.07132 -0.03340 -0.05145 159 2PY -0.03737 -0.14674 -0.10748 0.01080 -0.00855 160 2PZ -0.05496 0.06935 -0.01732 0.03510 0.07477 161 3S 0.86905 -0.06664 -0.33825 -1.37803 -0.27195 162 3PX -0.17230 0.29346 0.21277 0.07780 0.39846 163 3PY -0.17951 0.40622 0.11646 0.43318 0.34112 164 3PZ 0.28339 -0.23797 -0.05310 -0.47097 -0.22052 165 4XX 0.07153 0.00594 -0.28105 -0.07837 -0.09074 166 4YY 0.03116 -0.19664 -0.10369 -0.01279 0.01289 167 4ZZ -0.09131 0.16643 0.42983 0.05156 0.04855 168 4XY -0.17019 0.08266 0.13977 0.15388 0.14707 169 4XZ -0.19327 0.05482 0.02423 -0.02648 0.22287 170 4YZ -0.09566 -0.03722 0.00824 0.13042 0.07097 171 21 H 1S -0.04528 -0.13381 -0.09992 0.01122 -0.03284 172 2S 0.06043 -0.12920 0.02300 -0.07243 -0.17651 173 22 C 1S 0.01493 0.00352 0.01777 -0.01602 0.00404 174 2S 0.27120 0.31979 0.13425 -0.31308 -0.15394 175 2PX -0.02207 -0.03475 0.07135 0.03324 0.05179 176 2PY -0.03732 0.14669 0.10750 0.01073 -0.00860 177 2PZ 0.05492 0.06935 -0.01728 -0.03498 -0.07487 178 3S -0.86953 -0.06826 -0.33682 1.37867 0.27097 179 3PX 0.17249 0.29341 0.21337 -0.07785 -0.39915 180 3PY -0.17944 -0.40665 -0.11672 0.43304 0.34131 181 3PZ -0.28340 -0.23827 -0.05288 0.47087 0.21999 182 4XX -0.07176 0.00584 -0.28110 0.07875 0.09099 183 4YY -0.03123 -0.19669 -0.10367 0.01280 -0.01257 184 4ZZ 0.09167 0.16654 0.42986 -0.05204 -0.04938 185 4XY -0.17025 -0.08289 -0.13936 0.15399 0.14748 186 4XZ 0.19330 0.05468 0.02421 0.02646 -0.22280 187 4YZ -0.09568 0.03706 -0.00789 0.13044 0.07122 188 23 H 1S 0.04527 -0.13376 -0.10014 -0.01119 0.03295 189 2S -0.06035 -0.12922 0.02270 0.07225 0.17643 156 157 158 159 160 V V V V V Eigenvalues -- 2.31862 2.37241 2.41459 2.44861 2.45989 1 1 C 1S 0.00698 0.00116 0.04138 -0.04634 -0.04073 2 2S 0.04332 0.08556 0.23439 -0.11388 -0.13503 3 2PX -0.00236 0.03655 -0.17542 0.06172 0.05368 4 2PY 0.02425 -0.01550 0.00077 0.06369 0.04939 5 2PZ -0.04370 -0.06768 0.20425 -0.03151 -0.03704 6 3S -0.35562 -0.97710 -1.35339 1.44996 1.20056 7 3PX -0.18327 -0.14005 -0.40505 0.23083 0.07829 8 3PY -0.20841 -0.25301 -0.54541 0.40203 0.30941 9 3PZ -0.07879 0.16989 0.13633 0.04472 0.04214 10 4XX 0.38263 0.01994 0.22996 -0.20322 -0.10544 11 4YY -0.00928 -0.27803 0.03610 0.38122 0.18530 12 4ZZ -0.37510 0.17791 -0.21978 -0.20004 -0.10048 13 4XY -0.30932 -0.12096 -0.19718 0.27589 0.14327 14 4XZ -0.27563 0.12375 0.06768 -0.26002 -0.20452 15 4YZ 0.11922 0.24568 0.02853 0.03959 0.02784 16 2 H 1S 0.03905 0.18851 0.01156 -0.30302 -0.18021 17 2S -0.08756 -0.06091 -0.08236 0.13071 0.07456 18 3 C 1S -0.01393 -0.00046 0.02120 0.02173 0.01322 19 2S -0.19206 -0.19478 0.13246 0.14283 0.00336 20 2PX 0.06996 -0.00135 0.01410 0.00982 -0.00453 21 2PY -0.14389 0.04809 -0.14068 -0.00514 -0.02419 22 2PZ 0.01690 0.09982 -0.10350 -0.01281 0.03364 23 3S 0.39198 0.42341 -0.31387 -0.75937 -0.57061 24 3PX 0.16599 -0.00421 -0.11289 -0.10209 -0.02934 25 3PY 0.08392 -0.10504 -0.32853 0.11489 0.19389 26 3PZ -0.15377 -0.45759 0.21089 0.39514 0.18566 27 4XX -0.03253 -0.06876 0.25870 0.15991 0.10674 28 4YY 0.23321 -0.08408 -0.17474 0.11143 0.09015 29 4ZZ -0.25265 0.11734 -0.06477 -0.27130 -0.18673 30 4XY -0.19304 0.00265 -0.39762 -0.05000 -0.07056 31 4XZ -0.35680 0.21536 -0.13246 0.15072 0.12151 32 4YZ 0.01875 0.24319 -0.27182 0.06897 0.05083 33 4 C 1S -0.01380 0.00046 -0.02121 0.02173 0.01319 34 2S -0.18962 0.19490 -0.13238 0.14306 0.00221 35 2PX 0.07019 0.00137 -0.01411 0.00981 -0.00463 36 2PY 0.14396 0.04805 -0.14074 0.00510 0.02415 37 2PZ 0.01776 -0.09985 0.10352 -0.01287 0.03404 38 3S 0.36980 -0.42338 0.31431 -0.75917 -0.56998 39 3PX 0.16665 0.00425 0.11286 -0.10180 -0.02955 40 3PY -0.07375 -0.10487 -0.32836 -0.11468 -0.19310 41 3PZ -0.14182 0.45764 -0.21094 0.39485 0.18452 42 4XX -0.03148 0.06876 -0.25888 0.15992 0.10628 43 4YY 0.23251 0.08414 0.17455 0.11145 0.09012 44 4ZZ -0.25429 -0.11742 0.06512 -0.27135 -0.18596 45 4XY 0.18813 0.00263 -0.39754 0.04976 0.07083 46 4XZ -0.36164 -0.21548 0.13238 0.15079 0.12162 47 4YZ -0.02148 0.24322 -0.27180 -0.06924 -0.05055 48 5 C 1S 0.00683 -0.00115 -0.04135 -0.04634 -0.04084 49 2S 0.03693 -0.08554 -0.23441 -0.11329 -0.13664 50 2PX -0.00233 -0.03657 0.17536 0.06183 0.05395 51 2PY -0.02312 -0.01548 0.00076 -0.06387 -0.04899 52 2PZ -0.04252 0.06773 -0.20424 -0.03161 -0.03701 53 3S -0.33618 0.97689 1.35266 1.44954 1.20468 54 3PX -0.18466 0.13989 0.40481 0.23125 0.07874 55 3PY 0.19658 -0.25286 -0.54526 -0.40156 -0.31216 56 3PZ -0.08146 -0.16984 -0.13636 0.04443 0.04017 57 4XX 0.38406 -0.01981 -0.22993 -0.20346 -0.10578 58 4YY -0.00987 0.27808 -0.03628 0.38130 0.18538 59 4ZZ -0.37481 -0.17808 0.21997 -0.20004 -0.10015 60 4XY 0.31242 -0.12077 -0.19692 -0.27617 -0.14415 61 4XZ -0.27735 -0.12373 -0.06743 -0.26006 -0.20471 62 4YZ -0.12055 0.24558 0.02872 -0.03962 -0.02803 63 6 H 1S 0.04027 -0.18848 -0.01137 -0.30311 -0.18035 64 2S -0.08540 0.06082 0.08224 0.13058 0.07532 65 7 C 1S -0.00987 -0.04396 -0.06538 0.02763 0.01955 66 2S 0.10933 -0.18048 -0.40593 0.12444 0.14256 67 2PX -0.00177 -0.00913 -0.05077 0.04283 0.03765 68 2PY 0.06479 0.06956 0.10563 0.02627 0.04202 69 2PZ 0.01194 0.04646 0.02775 -0.07776 -0.05023 70 3S 0.09446 1.42365 2.42209 -0.74669 -0.58597 71 3PX -0.12587 -0.47707 -0.45763 0.37544 0.28433 72 3PY -0.04228 0.52468 0.55160 0.08900 0.04182 73 3PZ -0.02892 0.39694 0.84788 -0.25891 -0.22568 74 4XX 0.18743 -0.02667 0.01774 0.04457 0.04950 75 4YY -0.19401 0.18646 0.25459 0.11354 0.04827 76 4ZZ -0.03808 -0.19241 -0.30044 -0.14122 -0.10700 77 4XY -0.00083 -0.41660 0.17611 -0.07124 -0.07377 78 4XZ -0.02048 -0.23390 -0.40892 0.33642 0.26485 79 4YZ 0.13242 0.15114 -0.11125 0.03606 0.03478 80 8 H 1S -0.06183 0.05044 0.15290 0.04288 0.02577 81 2S -0.02051 0.04198 0.03882 0.00953 0.00237 82 9 H 1S -0.03999 -0.10055 -0.04590 -0.08640 -0.07683 83 2S 0.09369 0.14568 -0.05674 -0.04094 -0.01092 84 10 C 1S -0.00991 0.04395 0.06536 0.02768 0.01975 85 2S 0.11199 0.18043 0.40589 0.12473 0.14358 86 2PX -0.00145 0.00909 0.05072 0.04278 0.03784 87 2PY -0.06590 0.06956 0.10561 -0.02617 -0.04176 88 2PZ 0.01185 -0.04649 -0.02776 -0.07777 -0.05031 89 3S 0.08284 -1.42346 -2.42170 -0.74807 -0.59390 90 3PX -0.12320 0.47682 0.45728 0.37618 0.28787 91 3PY 0.04116 0.52450 0.55133 -0.08869 -0.03979 92 3PZ -0.02723 -0.39713 -0.84800 -0.25926 -0.22568 93 4XX 0.18747 0.02670 -0.01775 0.04503 0.05229 94 4YY -0.19180 -0.18644 -0.25476 0.11320 0.04743 95 4ZZ -0.04147 0.19234 0.30058 -0.14128 -0.10882 96 4XY 0.00276 -0.41656 0.17622 0.07152 0.07491 97 4XZ -0.02329 0.23396 0.40867 0.33679 0.26544 98 4YZ -0.13132 0.15128 -0.11091 -0.03620 -0.03294 99 11 H 1S -0.05787 -0.05055 -0.15294 0.04292 0.02813 100 2S -0.01934 -0.04190 -0.03881 0.00952 0.00201 101 12 H 1S -0.03989 0.10068 0.04599 -0.08666 -0.07871 102 2S 0.09466 -0.14569 0.05676 -0.04110 -0.01091 103 13 H 1S -0.00650 0.15589 -0.08273 0.16561 0.16418 104 2S 0.03518 -0.02834 -0.13020 -0.09799 -0.01913 105 14 H 1S -0.00845 -0.15596 0.08257 0.16572 0.16395 106 2S 0.03219 0.02835 0.13021 -0.09786 -0.01886 107 15 C 1S -0.00061 0.00000 0.00000 0.01083 -0.00768 108 2S 0.01211 0.00006 0.00004 -0.07473 -0.05410 109 2PX 0.00227 0.00002 0.00002 -0.07592 0.00542 110 2PY -0.00002 -0.00343 -0.03745 -0.00002 0.00008 111 2PZ -0.00925 0.00000 0.00000 0.01253 0.00981 112 3S -0.01711 -0.00010 -0.00001 -0.27358 0.26638 113 3PX 0.04725 -0.00003 -0.00002 0.04694 -0.01699 114 3PY 0.00053 0.00973 -0.00780 -0.00008 0.00001 115 3PZ 0.09382 0.00007 0.00003 0.08552 -0.16259 116 4XX 0.06678 -0.00001 -0.00006 0.29350 -0.46635 117 4YY -0.00062 0.00003 0.00000 -0.02657 0.07575 118 4ZZ -0.05730 -0.00003 0.00006 -0.24202 0.40561 119 4XY -0.00009 -0.08088 -0.05164 -0.00015 -0.00024 120 4XZ 0.08209 0.00003 -0.00006 0.31876 -0.50214 121 4YZ -0.00186 -0.23673 -0.05648 -0.00011 -0.00040 122 16 H 1S -0.02866 0.00001 0.00004 -0.16018 0.26481 123 2S 0.06643 0.00003 -0.00002 0.15920 -0.19524 124 17 H 1S 0.02411 0.00001 -0.00005 0.21032 -0.31988 125 2S -0.04655 -0.00003 0.00000 -0.07604 0.17236 126 18 O 1S -0.00198 -0.00997 -0.00039 -0.00027 -0.00141 127 2S 0.00734 0.05961 0.09276 -0.04559 -0.07403 128 2PX 0.00193 0.06184 0.03362 0.03638 -0.04354 129 2PY -0.00484 0.02893 0.01157 -0.01815 0.00038 130 2PZ 0.00454 -0.01782 -0.01646 0.01277 -0.04430 131 3S 0.01072 0.20615 -0.11762 0.07780 0.24141 132 3PX 0.00981 -0.02367 -0.06050 -0.19555 0.30208 133 3PY 0.00890 0.02839 -0.04090 0.07118 0.04120 134 3PZ -0.01514 -0.07307 0.01739 -0.08149 0.13222 135 4XX 0.08085 0.01610 -0.01830 -0.08843 0.09057 136 4YY -0.00845 -0.03693 -0.02052 -0.00554 0.05432 137 4ZZ -0.08898 -0.00552 0.04698 0.09336 -0.14475 138 4XY 0.02107 -0.07590 -0.02411 -0.19269 0.25668 139 4XZ 0.04466 0.15720 0.10822 -0.00665 -0.00246 140 4YZ -0.06691 -0.12428 -0.02256 -0.22333 0.34919 141 19 O 1S -0.00175 0.00997 0.00039 -0.00027 -0.00143 142 2S 0.00545 -0.05962 -0.09274 -0.04563 -0.07380 143 2PX 0.00063 -0.06188 -0.03364 0.03633 -0.04355 144 2PY 0.00577 0.02893 0.01156 0.01815 -0.00062 145 2PZ 0.00483 0.01783 0.01647 0.01278 -0.04431 146 3S 0.00942 -0.20617 0.11755 0.07742 0.24194 147 3PX 0.01171 0.02370 0.06054 -0.19571 0.30234 148 3PY -0.00919 0.02840 -0.04086 -0.07114 -0.04068 149 3PZ -0.01399 0.07313 -0.01737 -0.08136 0.13223 150 4XX 0.08115 -0.01591 0.01837 -0.08847 0.08984 151 4YY -0.00835 0.03698 0.02054 -0.00547 0.05425 152 4ZZ -0.08899 0.00529 -0.04706 0.09338 -0.14403 153 4XY -0.02224 -0.07593 -0.02417 0.19261 -0.25658 154 4XZ 0.04297 -0.15709 -0.10822 -0.00682 -0.00263 155 4YZ 0.06520 -0.12428 -0.02265 0.22321 -0.34991 156 20 C 1S 0.00094 -0.00843 0.00474 0.00020 0.01217 157 2S 0.03819 -0.36740 -0.19124 -0.20383 0.13023 158 2PX 0.01699 0.01827 0.02789 -0.02979 -0.03602 159 2PY 0.00426 -0.02379 -0.00944 0.04388 -0.06348 160 2PZ -0.00517 -0.08001 -0.06930 -0.02479 0.00184 161 3S -0.05742 1.19237 0.22160 0.17406 -0.29223 162 3PX -0.05537 -0.19462 -0.02662 0.07226 0.09004 163 3PY -0.00771 -0.59566 -0.14941 -0.02010 0.03948 164 3PZ -0.04560 0.35987 0.08298 0.10443 -0.26685 165 4XX 0.03472 0.12222 0.08448 -0.14924 0.21434 166 4YY 0.02143 0.01839 -0.00078 0.06699 -0.04079 167 4ZZ -0.07733 -0.06566 -0.03476 0.15141 -0.17615 168 4XY -0.03760 -0.06432 -0.01426 0.02638 -0.02673 169 4XZ -0.00045 -0.09719 -0.02494 -0.08344 0.13315 170 4YZ -0.02158 0.01511 0.01858 0.00580 -0.03136 171 21 H 1S 0.00831 0.04335 0.02866 -0.08297 0.05817 172 2S -0.01452 0.13922 0.05025 0.05017 -0.09752 173 22 C 1S 0.00087 0.00842 -0.00474 0.00024 0.01218 174 2S 0.04019 0.36733 0.19123 -0.20299 0.12904 175 2PX 0.01633 -0.01831 -0.02790 -0.02981 -0.03566 176 2PY -0.00412 -0.02382 -0.00945 -0.04396 0.06318 177 2PZ -0.00417 0.08001 0.06929 -0.02465 0.00157 178 3S -0.06025 -1.19224 -0.22158 0.17106 -0.29104 179 3PX -0.05008 0.19454 0.02654 0.07224 0.09022 180 3PY 0.00345 -0.59560 -0.14934 0.01897 -0.04039 181 3PZ -0.04823 -0.35987 -0.08297 0.10352 -0.26507 182 4XX 0.03347 -0.12204 -0.08439 -0.14936 0.21471 183 4YY 0.02164 -0.01836 0.00079 0.06692 -0.04126 184 4ZZ -0.07670 0.06546 0.03465 0.15146 -0.17582 185 4XY 0.03560 -0.06423 -0.01422 -0.02652 0.02811 186 4XZ 0.00269 0.09719 0.02493 -0.08352 0.13352 187 4YZ 0.02067 0.01511 0.01859 -0.00586 0.03298 188 23 H 1S 0.00791 -0.04326 -0.02860 -0.08297 0.05777 189 2S -0.01684 -0.13932 -0.05027 0.04993 -0.09751 161 162 163 164 165 V V V V V Eigenvalues -- 2.46405 2.48232 2.51089 2.55036 2.59076 1 1 C 1S 0.02530 -0.01468 -0.05075 -0.00063 -0.01787 2 2S 0.37511 -0.05369 -1.35967 -0.30887 -0.07779 3 2PX -0.05382 -0.00862 0.04876 -0.04028 0.01670 4 2PY 0.08957 0.03640 -0.26537 -0.08179 0.01834 5 2PZ -0.00628 0.03260 -0.05692 0.01841 0.04296 6 3S -0.92925 0.29158 3.35949 0.33362 0.42650 7 3PX -0.05948 -0.22948 0.14466 -0.10547 0.00032 8 3PY -0.57417 -0.20992 1.97227 0.28035 0.26104 9 3PZ 0.38470 0.01424 0.07882 0.27499 -0.01278 10 4XX 0.05152 0.00699 0.02789 0.05671 -0.01804 11 4YY -0.01593 -0.01971 0.02869 -0.02546 -0.16630 12 4ZZ -0.06266 0.00075 0.22482 0.06593 0.19171 13 4XY -0.15062 -0.02464 -0.04540 -0.11442 -0.04497 14 4XZ 0.03836 0.03451 -0.07076 0.01869 -0.11937 15 4YZ -0.02566 0.00001 -0.02002 0.01538 0.05951 16 2 H 1S 0.03311 -0.07603 0.08012 0.04845 0.08545 17 2S -0.14760 -0.08443 0.41563 0.09968 0.05683 18 3 C 1S 0.00589 0.01124 -0.03359 -0.00079 0.00613 19 2S 0.26026 0.07213 -0.50551 0.00696 -0.26924 20 2PX 0.02308 -0.02240 -0.01189 0.00401 0.01092 21 2PY -0.00800 -0.03001 0.09941 0.01650 0.04624 22 2PZ -0.08636 -0.00339 0.19658 0.02250 0.13511 23 3S -0.18292 -0.24980 -0.15506 -0.34863 -0.00092 24 3PX 0.04592 0.14518 -0.34433 -0.04157 -0.09652 25 3PY 0.07684 0.15924 0.42988 0.09088 0.02884 26 3PZ 0.23359 0.03381 0.35065 0.25944 0.00342 27 4XX 0.09171 0.09064 -0.25627 -0.02148 0.06744 28 4YY 0.00055 -0.03992 0.15244 0.02368 0.00968 29 4ZZ -0.15047 -0.04470 0.15492 -0.01753 0.00478 30 4XY 0.06440 -0.00809 -0.02012 -0.01092 0.00505 31 4XZ -0.02403 0.05529 -0.14284 -0.05767 0.03971 32 4YZ 0.08423 -0.01292 -0.04083 0.05362 -0.09429 33 4 C 1S -0.00596 -0.01125 0.03357 0.00077 0.00612 34 2S -0.26042 -0.07211 0.50548 -0.00696 -0.26905 35 2PX -0.02306 0.02240 0.01185 -0.00400 0.01092 36 2PY -0.00808 -0.03001 0.09937 0.01659 -0.04625 37 2PZ 0.08621 0.00334 -0.19662 -0.02262 0.13501 38 3S 0.18616 0.25011 0.15556 0.34884 0.00005 39 3PX -0.04577 -0.14518 0.34461 0.04161 -0.09628 40 3PY 0.07778 0.15937 0.42975 0.09078 -0.02899 41 3PZ -0.23473 -0.03391 -0.35115 -0.25963 0.00304 42 4XX -0.09234 -0.09071 0.25612 0.02136 0.06733 43 4YY -0.00098 0.03989 -0.15254 -0.02363 0.00983 44 4ZZ 0.15149 0.04480 -0.15469 0.01760 0.00470 45 4XY 0.06400 -0.00812 -0.02021 -0.01089 -0.00519 46 4XZ 0.02344 -0.05533 0.14264 0.05768 0.03972 47 4YZ 0.08455 -0.01290 -0.04084 0.05350 0.09438 48 5 C 1S -0.02507 0.01471 0.05079 0.00066 -0.01784 49 2S -0.37418 0.05383 1.35979 0.30899 -0.07720 50 2PX 0.05354 0.00859 -0.04883 0.04028 0.01667 51 2PY 0.08983 0.03642 -0.26529 -0.08173 -0.01843 52 2PZ 0.00643 -0.03261 0.05701 -0.01850 0.04298 53 3S 0.92210 -0.29242 -3.36093 -0.33453 0.42468 54 3PX 0.05888 0.22948 -0.14481 0.10542 0.00017 55 3PY -0.57260 -0.20982 1.97287 0.28030 -0.26009 56 3PZ -0.38454 -0.01414 -0.07922 -0.27485 -0.01279 57 4XX -0.05096 -0.00693 -0.02783 -0.05661 -0.01800 58 4YY 0.01484 0.01965 -0.02888 0.02551 -0.16642 59 4ZZ 0.06327 -0.00075 -0.22468 -0.06608 0.19168 60 4XY -0.14984 -0.02458 -0.04517 -0.11440 0.04491 61 4XZ -0.03706 -0.03436 0.07102 -0.01847 -0.11923 62 4YZ -0.02553 0.00002 -0.02006 0.01545 -0.05933 63 6 H 1S -0.03200 0.07615 -0.07997 -0.04838 0.08547 64 2S 0.14723 0.08441 -0.41583 -0.09960 0.05664 65 7 C 1S -0.03948 -0.01899 0.05937 -0.02280 0.01117 66 2S -0.22567 -0.11985 0.62871 -0.30953 0.06254 67 2PX -0.03947 0.02031 0.08230 0.08460 0.02799 68 2PY 0.04864 0.02427 0.01851 0.03705 0.04627 69 2PZ 0.01638 0.00560 -0.04554 0.00687 -0.02316 70 3S 1.61899 0.64487 -3.58752 0.85211 -0.27570 71 3PX -0.67955 -0.25458 0.36165 -0.79651 0.14056 72 3PY 0.41720 0.32924 -0.95412 0.26328 -0.01726 73 3PZ 0.00609 0.00401 -0.90820 -0.27163 -0.08414 74 4XX -0.49446 -0.11679 -0.24204 -0.31496 -0.01621 75 4YY 0.14916 0.08585 -0.00061 0.11133 -0.01322 76 4ZZ 0.33145 0.01914 0.14418 0.26080 0.04197 77 4XY 0.18566 -0.02835 0.21206 0.05981 -0.06261 78 4XZ -0.11323 -0.01625 -0.02140 -0.13512 0.05709 79 4YZ 0.37727 0.05227 -0.18155 0.13092 0.01918 80 8 H 1S -0.45619 -0.09697 0.08280 -0.31391 0.00654 81 2S 0.06298 0.04377 -0.06266 -0.05512 -0.01004 82 9 H 1S 0.33652 0.05016 0.39292 0.27375 -0.02136 83 2S -0.01502 0.07693 0.07870 0.18954 -0.00026 84 10 C 1S 0.03936 0.01898 -0.05940 0.02279 0.01113 85 2S 0.22496 0.11972 -0.62892 0.30942 0.06226 86 2PX 0.03921 -0.02033 -0.08236 -0.08463 0.02793 87 2PY 0.04884 0.02431 0.01859 0.03709 -0.04632 88 2PZ -0.01610 -0.00556 0.04560 -0.00682 -0.02311 89 3S -1.61542 -0.64440 3.58847 -0.85157 -0.27374 90 3PX 0.67795 0.25436 -0.36193 0.79633 0.14039 91 3PY 0.41765 0.32930 -0.95370 0.26357 0.01672 92 3PZ -0.00509 -0.00411 0.90901 0.27142 -0.08372 93 4XX 0.49428 0.11679 0.24191 0.31503 -0.01616 94 4YY -0.14917 -0.08582 0.00043 -0.11120 -0.01309 95 4ZZ -0.33125 -0.01915 -0.14386 -0.26098 0.04180 96 4XY 0.18541 -0.02837 0.21196 0.05985 0.06266 97 4XZ 0.11147 0.01608 0.02091 0.13487 0.05703 98 4YZ 0.37738 0.05232 -0.18166 0.13083 -0.01921 99 11 H 1S 0.45608 0.09694 -0.08292 0.31388 0.00654 100 2S -0.06304 -0.04385 0.06275 0.05501 -0.01008 101 12 H 1S -0.33617 -0.05014 -0.39278 -0.27375 -0.02151 102 2S 0.01505 -0.07691 -0.07871 -0.18952 -0.00034 103 13 H 1S 0.04709 0.08414 -0.14960 0.00695 -0.03563 104 2S -0.05817 0.05792 -0.00375 -0.04986 -0.00688 105 14 H 1S -0.04798 -0.08422 0.14949 -0.00691 -0.03568 106 2S 0.05828 -0.05795 0.00392 0.04989 -0.00677 107 15 C 1S 0.00002 -0.00001 -0.00001 -0.00001 0.06993 108 2S 0.00016 -0.00003 0.00014 -0.00009 -0.52147 109 2PX -0.00001 0.00002 0.00012 -0.00003 -0.55445 110 2PY 0.03669 0.03963 -0.07816 0.03364 0.00005 111 2PZ -0.00001 0.00000 -0.00003 0.00000 0.23163 112 3S -0.00075 0.00023 0.00019 0.00025 -2.02851 113 3PX 0.00007 0.00010 0.00007 -0.00004 -0.79009 114 3PY 0.01450 0.01447 -0.18215 0.15535 -0.00007 115 3PZ 0.00047 -0.00002 -0.00008 -0.00010 0.12625 116 4XX 0.00125 0.00006 0.00009 -0.00020 -0.23365 117 4YY -0.00022 0.00000 0.00003 0.00008 0.04862 118 4ZZ -0.00108 -0.00007 -0.00014 0.00012 0.36134 119 4XY -0.08032 0.03105 -0.23888 0.26924 -0.00015 120 4XZ 0.00133 0.00001 -0.00007 -0.00007 0.43917 121 4YZ -0.14736 0.03235 -0.17283 0.22896 -0.00006 122 16 H 1S -0.00069 -0.00001 0.00000 0.00004 -0.05136 123 2S 0.00054 0.00000 -0.00002 -0.00011 0.09252 124 17 H 1S 0.00084 0.00002 0.00005 -0.00008 0.09873 125 2S -0.00046 -0.00002 -0.00001 0.00003 0.16893 126 18 O 1S 0.00432 0.00645 -0.00305 -0.00866 -0.05992 127 2S -0.05224 0.12599 -0.01317 0.09594 -0.88789 128 2PX -0.00536 -0.01808 0.02183 0.00399 0.02164 129 2PY -0.04875 0.04544 0.02104 0.04005 -0.08840 130 2PZ 0.00593 -0.07362 -0.00267 -0.02449 -0.01891 131 3S -0.14325 -0.46258 0.69185 -0.28312 2.91861 132 3PX -0.07812 0.06044 0.31780 -0.14783 0.12640 133 3PY 0.11236 -0.20594 -0.01315 -0.04842 1.22952 134 3PZ -0.02326 0.34432 -0.10278 0.12674 -0.15632 135 4XX 0.08711 0.43089 0.12612 -0.24974 -0.20939 136 4YY 0.04310 -0.03494 -0.15344 0.01683 0.38893 137 4ZZ -0.11140 -0.32999 -0.01596 0.20975 -0.45725 138 4XY 0.01555 -0.01569 -0.06770 -0.04716 -0.07653 139 4XZ -0.03069 0.14822 0.32956 -0.17581 -0.29688 140 4YZ -0.16253 0.30285 -0.06327 0.16878 -0.11714 141 19 O 1S -0.00432 -0.00645 0.00308 0.00866 -0.05993 142 2S 0.05264 -0.12585 0.01337 -0.09588 -0.88792 143 2PX 0.00560 0.01811 -0.02184 -0.00401 0.02163 144 2PY -0.04876 0.04544 0.02105 0.04005 0.08842 145 2PZ -0.00569 0.07366 0.00264 0.02448 -0.01890 146 3S 0.14206 0.46208 -0.69269 0.28300 2.91859 147 3PX 0.07647 -0.06058 -0.31782 0.14796 0.12629 148 3PY 0.11256 -0.20578 -0.01285 -0.04845 -1.22956 149 3PZ 0.02253 -0.34443 0.10295 -0.12664 -0.15648 150 4XX -0.08749 -0.43099 -0.12599 0.24959 -0.20948 151 4YY -0.04338 0.03484 0.15330 -0.01661 0.38891 152 4ZZ 0.11204 0.33022 0.01606 -0.20978 -0.45718 153 4XY 0.01690 -0.01555 -0.06771 -0.04734 0.07653 154 4XZ 0.03074 -0.14818 -0.32942 0.17585 -0.29698 155 4YZ -0.16070 0.30299 -0.06325 0.16861 0.11727 156 20 C 1S 0.00208 0.01723 -0.04822 0.00494 0.03523 157 2S 0.31505 -0.27816 -0.86456 -0.23748 0.02485 158 2PX -0.08206 0.05415 0.10798 -0.02435 0.21286 159 2PY -0.04970 0.15664 -0.11617 0.15369 -0.14395 160 2PZ 0.07610 -0.03828 -0.18670 0.02769 -0.07887 161 3S -0.49712 -0.67156 3.60563 -0.15456 -0.72500 162 3PX -0.00173 0.79689 -0.36959 0.77074 0.38389 163 3PY -0.06809 0.67704 -1.45938 0.33655 0.20854 164 3PZ -0.48389 -0.09089 1.56851 -0.42281 -0.54796 165 4XX -0.04213 -0.38394 0.05042 0.24745 -0.08907 166 4YY 0.08108 -0.23531 0.13770 -0.23376 0.08965 167 4ZZ -0.10075 0.66177 -0.04017 0.00367 0.04285 168 4XY 0.24103 -0.17461 -0.00351 -0.43044 -0.05004 169 4XZ -0.05417 -0.05132 0.13012 0.07098 0.38290 170 4YZ 0.27286 0.03684 0.05448 -0.38533 0.02222 171 21 H 1S 0.06740 -0.22015 0.12537 -0.21416 0.04135 172 2S -0.04520 -0.13756 0.45813 -0.20328 -0.21086 173 22 C 1S -0.00215 -0.01724 0.04820 -0.00495 0.03523 174 2S -0.31587 0.27804 0.86485 0.23752 0.02509 175 2PX 0.08221 -0.05413 -0.10799 0.02426 0.21279 176 2PY -0.05005 0.15662 -0.11611 0.15366 0.14402 177 2PZ -0.07609 0.03825 0.18674 -0.02761 -0.07879 178 3S 0.49890 0.67180 -3.60541 0.15469 -0.72530 179 3PX 0.00139 -0.79686 0.36948 -0.77061 0.38391 180 3PY -0.06791 0.67705 -1.45956 0.33647 -0.20855 181 3PZ 0.48520 0.09100 -1.56835 0.42261 -0.54807 182 4XX 0.04107 0.38378 -0.05028 -0.24738 -0.08919 183 4YY -0.08084 0.23529 -0.13786 0.23375 0.08981 184 4ZZ 0.10161 -0.66160 0.04004 -0.00374 0.04280 185 4XY 0.24089 -0.17468 -0.00355 -0.43034 0.05004 186 4XZ 0.05350 0.05134 -0.13022 -0.07094 0.38280 187 4YZ 0.27273 0.03688 0.05446 -0.38537 -0.02210 188 23 H 1S -0.06772 0.21999 -0.12532 0.21414 0.04132 189 2S 0.04558 0.13769 -0.45818 0.20316 -0.21085 166 167 168 169 170 V V V V V Eigenvalues -- 2.63365 2.64876 2.67413 2.69191 2.70153 1 1 C 1S -0.05413 0.05195 -0.02391 0.00078 0.03847 2 2S 0.04563 0.62922 -0.08566 -0.04815 0.13477 3 2PX -0.00927 0.04060 -0.03446 0.13817 -0.04848 4 2PY 0.15269 0.03792 0.05986 -0.07925 -0.04816 5 2PZ 0.18901 -0.17899 0.15315 -0.29839 0.10033 6 3S 1.38275 -3.38555 1.14421 -0.30726 -0.97288 7 3PX 0.05250 -0.08682 0.27490 0.47236 -0.25829 8 3PY 0.60132 -1.77750 0.46378 -0.09701 -0.30676 9 3PZ 0.30076 -0.49038 0.15966 -0.94209 0.14577 10 4XX -0.18368 0.23230 -0.17955 0.30658 -0.17216 11 4YY -0.40611 -0.20140 0.06915 -0.24853 0.04752 12 4ZZ 0.51732 -0.11923 0.19368 -0.12395 0.13610 13 4XY -0.06521 -0.01227 0.20393 0.24665 -0.02768 14 4XZ -0.49760 0.14840 0.13541 -0.23694 0.36038 15 4YZ 0.21689 -0.23661 0.02067 -0.64357 0.00319 16 2 H 1S 0.21218 0.07817 -0.05439 0.12663 -0.00973 17 2S 0.01087 -0.32955 0.18029 -0.07064 -0.05825 18 3 C 1S 0.03411 -0.09826 0.01675 -0.02487 0.03173 19 2S 0.01159 -0.30066 0.03271 0.09106 -0.02892 20 2PX -0.05889 0.02233 -0.02887 0.07519 -0.00742 21 2PY 0.28038 0.22315 0.07157 -0.04754 -0.25999 22 2PZ 0.31079 -0.14292 0.04397 -0.24033 -0.02441 23 3S -0.97600 5.02881 -0.68607 1.02129 -0.61600 24 3PX -0.11719 0.58165 -0.31123 0.10583 0.14372 25 3PY 0.03740 1.51039 0.19726 -0.40685 -0.46433 26 3PZ 0.54141 -1.79985 0.53079 -0.46992 -0.13184 27 4XX 0.27176 -0.60355 0.01125 -0.11521 0.16644 28 4YY -0.12326 0.52901 0.12817 -0.21148 -0.48032 29 4ZZ -0.17620 0.09118 -0.07229 0.44465 0.32414 30 4XY 0.06300 0.11792 0.26700 -0.07517 0.30683 31 4XZ -0.01326 -0.27539 0.31269 -0.26547 0.09499 32 4YZ -0.38474 -0.21209 -0.24046 0.17007 -0.00796 33 4 C 1S 0.03418 0.09824 -0.01676 -0.02481 -0.03174 34 2S 0.01170 0.30058 -0.03268 0.09101 0.02896 35 2PX -0.05894 -0.02223 0.02896 0.07511 0.00742 36 2PY -0.28006 0.22333 0.07149 0.04764 -0.26005 37 2PZ 0.31091 0.14275 -0.04419 -0.24029 0.02435 38 3S -0.97852 -5.02830 0.68726 1.01986 0.61692 39 3PX -0.11748 -0.58126 0.31135 0.10548 -0.14370 40 3PY -0.03640 1.51095 0.19767 0.40678 -0.46383 41 3PZ 0.54224 1.79921 -0.53143 -0.46946 0.13156 42 4XX 0.27210 0.60351 -0.01125 -0.11506 -0.16637 43 4YY -0.12353 -0.52908 -0.12877 -0.21192 0.47993 44 4ZZ -0.17622 -0.09101 0.07314 0.44505 -0.32368 45 4XY -0.06330 0.11779 0.26698 0.07429 0.30701 46 4XZ -0.01286 0.27529 -0.31322 -0.26484 -0.09539 47 4YZ 0.38481 -0.21219 -0.24044 -0.16936 -0.00818 48 5 C 1S -0.05413 -0.05193 0.02388 0.00078 -0.03849 49 2S 0.04563 -0.62933 0.08561 -0.04808 -0.13476 50 2PX -0.00932 -0.04056 0.03469 0.13802 0.04862 51 2PY -0.15265 0.03805 0.05986 0.07911 -0.04818 52 2PZ 0.18925 0.17889 -0.15357 -0.29804 -0.10056 53 3S 1.38373 3.38516 -1.14395 -0.30682 0.97312 54 3PX 0.05255 0.08670 -0.27407 0.47244 0.25884 55 3PY -0.60185 -1.77721 0.46364 0.09647 -0.30688 56 3PZ 0.30118 0.49056 -0.16113 -0.94171 -0.14686 57 4XX -0.18408 -0.23223 0.17995 0.30602 0.17231 58 4YY -0.40607 0.20143 -0.06988 -0.24808 -0.04802 59 4ZZ 0.51771 0.11917 -0.19353 -0.12370 -0.13590 60 4XY 0.06486 -0.01233 0.20348 -0.24702 -0.02804 61 4XZ -0.49731 -0.14820 -0.13617 -0.23619 -0.36092 62 4YZ -0.21668 -0.23648 0.02161 0.64360 0.00387 63 6 H 1S 0.21212 -0.07825 0.05472 0.12655 0.00996 64 2S 0.01103 0.32957 -0.18042 -0.07044 0.05814 65 7 C 1S 0.02390 -0.03328 -0.04112 0.04001 -0.00895 66 2S -0.03256 -0.11064 0.09425 -0.08831 0.10467 67 2PX 0.09886 -0.07556 0.02240 0.13936 -0.11310 68 2PY 0.10495 0.03638 0.20047 0.05903 -0.08075 69 2PZ -0.10332 0.06904 -0.00137 -0.13519 0.07845 70 3S -0.42169 1.90218 0.33672 -0.74495 0.19293 71 3PX 0.21691 -0.22276 0.09259 0.26658 -0.00267 72 3PY -0.01055 0.55327 0.58805 0.23360 -0.51644 73 3PZ -0.14169 0.36538 -0.32634 -0.26557 0.41918 74 4XX -0.03601 0.00312 -0.40780 -0.04980 0.02422 75 4YY -0.03375 0.12042 0.64057 0.13713 -0.21829 76 4ZZ 0.14048 -0.16701 -0.38147 -0.00615 0.12927 77 4XY -0.17701 -0.07108 0.09514 -0.16380 0.20588 78 4XZ 0.16111 0.00153 0.02007 0.31325 -0.22956 79 4YZ 0.12572 0.05689 -0.16673 0.19270 -0.27258 80 8 H 1S -0.06022 -0.00904 0.10628 -0.05597 0.09895 81 2S 0.05512 -0.06571 -0.07643 -0.01111 -0.02804 82 9 H 1S -0.04859 -0.11853 0.13748 -0.01487 0.01260 83 2S -0.02611 -0.00980 -0.01621 0.00732 -0.16678 84 10 C 1S 0.02389 0.03327 0.04120 0.03992 0.00901 85 2S -0.03227 0.11071 -0.09445 -0.08816 -0.10471 86 2PX 0.09878 0.07551 -0.02211 0.13925 0.11328 87 2PY -0.10502 0.03637 0.20032 -0.05933 -0.08091 88 2PZ -0.10329 -0.06905 0.00100 -0.13510 -0.07865 89 3S -0.42249 -1.90224 -0.33817 -0.74362 -0.19411 90 3PX 0.21735 0.22273 -0.09206 0.26650 0.00313 91 3PY 0.01088 0.55312 0.58777 -0.23428 -0.51690 92 3PZ -0.14158 -0.36563 0.32556 -0.26552 -0.41933 93 4XX -0.03599 -0.00308 0.40767 -0.05032 -0.02425 94 4YY -0.03372 -0.12036 -0.64045 0.13785 0.21825 95 4ZZ 0.14031 0.16688 0.38168 -0.00666 -0.12911 96 4XY 0.17680 -0.07110 0.09557 0.16350 0.20619 97 4XZ 0.16099 -0.00150 -0.01949 0.31293 0.22992 98 4YZ -0.12540 0.05712 -0.16664 -0.19219 -0.27302 99 11 H 1S -0.05996 0.00912 -0.10642 -0.05570 -0.09901 100 2S 0.05516 0.06568 0.07643 -0.01124 0.02806 101 12 H 1S -0.04857 0.11854 -0.13752 -0.01466 -0.01264 102 2S -0.02632 0.00979 0.01623 0.00712 0.16676 103 13 H 1S -0.10219 -0.23668 -0.04236 -0.12045 -0.05029 104 2S -0.06368 0.54347 -0.05478 0.11277 0.04500 105 14 H 1S -0.10216 0.23672 0.04210 -0.12061 0.05010 106 2S -0.06390 -0.54342 0.05498 0.11277 -0.04487 107 15 C 1S -0.01812 0.00001 0.00000 0.00096 -0.00001 108 2S 0.09354 -0.00008 -0.00002 0.00622 -0.00001 109 2PX 0.13565 -0.00010 -0.00002 -0.00713 0.00003 110 2PY 0.00004 0.20422 0.03174 -0.00018 0.25224 111 2PZ -0.06333 0.00008 0.00001 0.00811 0.00000 112 3S 0.55636 -0.00046 -0.00005 0.01220 0.00020 113 3PX 0.27102 -0.00027 -0.00007 -0.04991 0.00010 114 3PY 0.00007 0.27717 -0.03396 -0.00016 0.31146 115 3PZ -0.05900 -0.00005 0.00000 -0.00057 0.00002 116 4XX 0.13488 -0.00008 -0.00004 -0.04565 0.00007 117 4YY -0.07103 0.00005 0.00001 0.02735 -0.00006 118 4ZZ -0.08709 0.00001 0.00002 -0.00998 -0.00006 119 4XY 0.00009 0.24081 0.02574 -0.00020 0.30089 120 4XZ -0.13222 0.00012 0.00003 0.02866 -0.00001 121 4YZ 0.00000 -0.18591 0.04122 0.00006 -0.17861 122 16 H 1S -0.00398 -0.00002 0.00000 0.00062 -0.00001 123 2S 0.00093 -0.00005 -0.00002 -0.03057 0.00000 124 17 H 1S -0.02425 0.00007 0.00001 0.00769 0.00000 125 2S -0.03181 0.00005 -0.00001 -0.01814 -0.00004 126 18 O 1S 0.01341 -0.02873 0.00077 0.00861 -0.01841 127 2S 0.22221 -0.12056 -0.13264 0.02302 -0.17836 128 2PX -0.00283 0.04673 -0.03852 -0.01589 0.03129 129 2PY 0.02111 0.02671 -0.01905 0.00301 0.01290 130 2PZ -0.00244 0.00460 0.01575 0.00280 -0.01090 131 3S -0.73390 0.60938 0.29432 -0.16385 0.55932 132 3PX -0.03772 -0.14274 0.14034 -0.05255 -0.18038 133 3PY -0.31275 0.21053 0.11308 -0.03617 0.24471 134 3PZ 0.03280 -0.08075 -0.06895 0.06916 -0.02538 135 4XX 0.07716 -0.03781 0.00158 -0.03445 -0.04853 136 4YY -0.15843 0.09913 0.00953 0.07954 0.15048 137 4ZZ 0.14227 -0.17442 -0.00751 -0.00093 -0.11915 138 4XY 0.00324 -0.10299 0.03271 -0.04728 -0.12655 139 4XZ 0.02777 -0.10523 -0.07222 0.08339 -0.09625 140 4YZ 0.02029 -0.05606 0.00450 0.02039 -0.04139 141 19 O 1S 0.01343 0.02871 -0.00076 0.00858 0.01841 142 2S 0.22225 0.12015 0.13256 0.02260 0.17853 143 2PX -0.00284 -0.04676 0.03849 -0.01591 -0.03132 144 2PY -0.02109 0.02673 -0.01906 -0.00299 0.01284 145 2PZ -0.00244 -0.00462 -0.01575 0.00282 0.01092 146 3S -0.73420 -0.60802 -0.29423 -0.16262 -0.55976 147 3PX -0.03768 0.14290 -0.14030 -0.05252 0.18039 148 3PY 0.31284 0.20996 0.11304 0.03565 0.24496 149 3PZ 0.03284 0.08083 0.06903 0.06899 0.02542 150 4XX 0.07720 0.03771 -0.00159 -0.03452 0.04863 151 4YY -0.15843 -0.09889 -0.00942 0.07971 -0.15059 152 4ZZ 0.14231 0.17424 0.00748 -0.00110 0.11919 153 4XY -0.00331 -0.10302 0.03273 0.04738 -0.12650 154 4XZ 0.02785 0.10518 0.07227 0.08311 0.09622 155 4YZ -0.02029 -0.05608 0.00447 -0.02036 -0.04147 156 20 C 1S -0.00056 0.02800 -0.03238 -0.00365 0.03666 157 2S -0.09779 0.06970 0.02607 0.00381 0.13776 158 2PX -0.07301 -0.06510 -0.05220 -0.04967 -0.04110 159 2PY 0.01534 0.16740 -0.13824 0.02815 0.24573 160 2PZ -0.02385 0.00985 0.04918 0.04006 0.03654 161 3S 0.17675 -0.88787 1.13260 0.11495 -1.35749 162 3PX -0.05837 -0.31560 -0.02494 -0.06614 -0.21493 163 3PY -0.01175 0.39837 -0.47809 0.00563 0.74092 164 3PZ 0.14022 0.01755 0.06086 0.04151 -0.13421 165 4XX 0.00112 0.15789 -0.14295 0.01810 0.28339 166 4YY 0.00512 -0.30315 0.26162 -0.00722 -0.47772 167 4ZZ 0.04356 0.14334 -0.14214 0.01149 0.14487 168 4XY 0.04977 -0.00769 -0.01440 -0.04382 0.04213 169 4XZ -0.12463 -0.13182 -0.07358 -0.05754 -0.03482 170 4YZ -0.03516 0.07085 -0.13429 0.03434 0.16962 171 21 H 1S -0.07159 0.06434 -0.11099 0.00693 0.13243 172 2S 0.09423 0.03079 0.02659 -0.02249 -0.14487 173 22 C 1S -0.00055 -0.02799 0.03239 -0.00368 -0.03666 174 2S -0.09755 -0.06955 -0.02612 0.00392 -0.13777 175 2PX -0.07295 0.06517 0.05218 -0.04983 0.04106 176 2PY -0.01527 0.16748 -0.13824 -0.02818 0.24573 177 2PZ -0.02386 -0.00983 -0.04916 0.04018 -0.03655 178 3S 0.17620 0.88758 -1.13257 0.11582 1.35753 179 3PX -0.05858 0.31579 0.02490 -0.06639 0.21483 180 3PY 0.01166 0.39817 -0.47809 -0.00540 0.74098 181 3PZ 0.14006 -0.01789 -0.06088 0.04147 0.13434 182 4XX 0.00106 -0.15793 0.14294 0.01820 -0.28337 183 4YY 0.00524 0.30314 -0.26160 -0.00727 0.47769 184 4ZZ 0.04346 -0.14335 0.14219 0.01137 -0.14484 185 4XY -0.04992 -0.00766 -0.01433 0.04388 0.04209 186 4XZ -0.12460 0.13198 0.07356 -0.05775 0.03472 187 4YZ 0.03502 0.07085 -0.13433 -0.03423 0.16966 188 23 H 1S -0.07150 -0.06434 0.11101 0.00684 -0.13249 189 2S 0.09419 -0.03100 -0.02666 -0.02257 0.14497 171 172 173 174 175 V V V V V Eigenvalues -- 2.75479 2.76753 2.80346 2.88870 2.89679 1 1 C 1S 0.06139 -0.00195 -0.03632 0.00855 -0.00699 2 2S 0.71452 -0.01973 -0.69360 0.23856 -0.03916 3 2PX -0.09115 0.01400 0.01625 0.00756 0.00007 4 2PY -0.00833 -0.02072 -0.09560 0.01189 -0.01435 5 2PZ -0.07771 -0.05735 -0.03389 -0.06639 -0.02065 6 3S -3.71051 -0.05492 1.82238 -0.73258 0.16940 7 3PX -0.30055 0.05112 -0.25773 0.09366 0.08877 8 3PY -1.68592 -0.06148 0.93224 -0.35442 0.08195 9 3PZ -0.04679 -0.21181 0.13352 -0.14026 -0.23458 10 4XX 0.04676 0.05640 0.13144 -0.00851 0.02635 11 4YY -0.18340 -0.01435 0.00459 -0.03847 -0.02689 12 4ZZ -0.07052 -0.06632 0.01636 -0.06545 -0.01376 13 4XY -0.15339 0.04100 -0.13474 0.04472 0.03952 14 4XZ 0.37416 0.02789 -0.04926 0.01281 -0.01008 15 4YZ -0.12624 -0.08868 0.02991 -0.09322 -0.06167 16 2 H 1S 0.12096 -0.01510 0.00916 0.01747 0.00365 17 2S -0.40302 -0.00190 0.13138 -0.08970 0.03071 18 3 C 1S -0.04008 -0.00687 -0.00406 -0.00284 -0.00577 19 2S -0.23151 -0.07740 -0.23596 0.02896 0.00795 20 2PX 0.01059 0.01547 0.00219 0.01020 -0.00759 21 2PY -0.10290 -0.04758 -0.00631 -0.06865 -0.00428 22 2PZ -0.13164 -0.04111 0.08862 -0.06105 -0.01909 23 3S 2.98473 0.29468 -0.55006 0.35920 0.15210 24 3PX 0.51807 0.01671 -0.20618 0.09578 0.01397 25 3PY 0.56377 -0.02791 0.05714 -0.11479 -0.07239 26 3PZ -1.49625 -0.16389 0.28974 -0.31019 -0.06205 27 4XX -0.19121 -0.03684 0.04933 -0.01640 -0.01633 28 4YY -0.14184 0.00673 -0.04344 -0.10205 -0.02326 29 4ZZ 0.31667 0.07810 0.04156 0.10155 0.02962 30 4XY 0.17754 -0.01881 -0.14249 0.00253 -0.00835 31 4XZ -0.08878 -0.00792 -0.02215 -0.02961 0.00283 32 4YZ -0.04735 0.05942 0.03045 0.04513 0.02806 33 4 C 1S 0.04010 -0.00679 0.00406 0.00280 -0.00578 34 2S 0.23162 -0.07677 0.23611 -0.02892 0.00812 35 2PX -0.01060 0.01544 -0.00220 -0.01026 -0.00751 36 2PY -0.10299 0.04745 -0.00632 -0.06860 0.00481 37 2PZ 0.13177 -0.04094 -0.08867 0.06095 -0.01952 38 3S -2.98526 0.28895 0.54998 -0.35816 0.15394 39 3PX -0.51795 0.01588 0.20626 -0.09571 0.01448 40 3PY 0.56421 0.02916 0.05704 -0.11421 0.07349 41 3PZ 1.49646 -0.16120 -0.28974 0.30979 -0.06399 42 4XX 0.19139 -0.03645 -0.04939 0.01631 -0.01641 43 4YY 0.14172 0.00684 0.04347 0.10192 -0.02409 44 4ZZ -0.31679 0.07758 -0.04157 -0.10136 0.03042 45 4XY 0.17752 0.01896 -0.14246 0.00262 0.00839 46 4XZ 0.08865 -0.00769 0.02213 0.02963 0.00260 47 4YZ -0.04734 -0.05945 0.03039 0.04488 -0.02843 48 5 C 1S -0.06139 -0.00204 0.03633 -0.00860 -0.00695 49 2S -0.71445 -0.02059 0.69356 -0.23884 -0.03789 50 2PX 0.09114 0.01415 -0.01625 -0.00755 0.00016 51 2PY -0.00836 0.02061 -0.09558 0.01201 0.01431 52 2PZ 0.07781 -0.05716 0.03392 0.06624 -0.02114 53 3S 3.71055 -0.04902 -1.82244 0.73375 0.16547 54 3PX 0.30020 0.05179 0.25771 -0.09306 0.08950 55 3PY -1.68611 0.05881 0.93236 -0.35494 -0.08015 56 3PZ 0.04762 -0.21180 -0.13382 0.13877 -0.23577 57 4XX -0.04689 0.05617 -0.13144 0.00869 0.02634 58 4YY 0.18325 -0.01394 -0.00449 0.03824 -0.02708 59 4ZZ 0.07082 -0.06623 -0.01645 0.06541 -0.01423 60 4XY -0.15333 -0.04138 -0.13471 0.04444 -0.03988 61 4XZ -0.37424 0.02731 0.04935 -0.01292 -0.01003 62 4YZ -0.12636 0.08845 0.02993 -0.09279 0.06241 63 6 H 1S -0.12082 -0.01535 -0.00922 -0.01744 0.00374 64 2S 0.40301 -0.00123 -0.13144 0.08990 0.03023 65 7 C 1S -0.04106 0.00377 0.02653 -0.00784 0.00900 66 2S -0.30575 0.06451 0.18193 -0.03273 0.08226 67 2PX -0.09175 -0.00985 0.04024 -0.02268 -0.00192 68 2PY -0.10020 0.00962 -0.03298 0.01463 0.02562 69 2PZ 0.12905 -0.00312 -0.02937 0.00373 -0.01684 70 3S 2.30909 -0.15438 -1.41915 0.41435 -0.29806 71 3PX -0.86225 0.11109 0.16108 0.05346 0.17891 72 3PY 0.06839 0.03095 -0.48425 0.12888 0.02503 73 3PZ 0.59019 -0.04332 -0.19843 0.06210 -0.06549 74 4XX 0.10761 -0.00533 0.06034 -0.00168 -0.02322 75 4YY -0.28574 0.01102 -0.13271 0.03268 0.01661 76 4ZZ 0.18440 -0.02983 0.05834 -0.04681 -0.00424 77 4XY 0.05976 -0.02086 -0.00150 -0.00815 -0.02342 78 4XZ -0.23439 0.03184 -0.01063 0.03195 0.03948 79 4YZ -0.06894 0.00250 -0.01758 0.01267 0.00446 80 8 H 1S -0.15929 0.03383 0.04618 0.00633 0.03488 81 2S -0.02301 -0.04114 0.01944 -0.03663 -0.02666 82 9 H 1S -0.04768 -0.00821 0.04934 -0.04266 -0.00108 83 2S 0.04736 -0.02356 0.06037 -0.05330 -0.03975 84 10 C 1S 0.04106 0.00383 -0.02653 0.00790 0.00896 85 2S 0.30553 0.06510 -0.18199 0.03330 0.08215 86 2PX 0.09178 -0.00977 -0.04024 0.02267 -0.00205 87 2PY -0.10023 -0.00982 -0.03295 0.01444 -0.02576 88 2PZ -0.12903 -0.00332 0.02939 -0.00385 -0.01685 89 3S -2.30870 -0.15807 1.41925 -0.41640 -0.29612 90 3PX 0.86191 0.11292 -0.16109 -0.05223 0.17964 91 3PY 0.06827 -0.03090 -0.48421 0.12868 -0.02589 92 3PZ -0.59028 -0.04423 0.19875 -0.06260 -0.06533 93 4XX -0.10751 -0.00554 -0.06036 0.00151 -0.02327 94 4YY 0.28569 0.01160 0.13271 -0.03257 0.01693 95 4ZZ -0.18435 -0.03026 -0.05829 0.04678 -0.00462 96 4XY 0.05982 0.02092 -0.00155 -0.00799 0.02349 97 4XZ 0.23429 0.03225 0.01059 -0.03165 0.03976 98 4YZ -0.06919 -0.00257 -0.01769 0.01268 -0.00455 99 11 H 1S 0.15921 0.03421 -0.04621 -0.00609 0.03500 100 2S 0.02304 -0.04118 -0.01937 0.03645 -0.02695 101 12 H 1S 0.04768 -0.00819 -0.04930 0.04264 -0.00135 102 2S -0.04729 -0.02383 -0.06039 0.05302 -0.04016 103 13 H 1S -0.10427 0.00489 0.00493 -0.00118 -0.00084 104 2S 0.36872 0.02795 -0.07098 0.05309 0.00949 105 14 H 1S 0.10421 0.00508 -0.00493 0.00117 -0.00086 106 2S -0.36877 0.02730 0.07100 -0.05302 0.00978 107 15 C 1S -0.00001 0.02964 -0.00004 -0.00025 -0.07565 108 2S 0.00006 -0.04886 -0.00018 0.00073 0.24770 109 2PX 0.00007 -0.10825 0.00001 0.00129 0.41032 110 2PY -0.32316 -0.00003 0.68843 0.28762 -0.00122 111 2PZ -0.00003 0.03152 0.00004 -0.00040 -0.13337 112 3S 0.00048 -0.80465 0.00063 0.00665 2.09091 113 3PX -0.00011 -0.01693 0.00011 0.00154 0.48100 114 3PY -0.36165 -0.00015 0.41817 0.31158 -0.00121 115 3PZ -0.00005 -0.00426 0.00005 -0.00045 -0.13855 116 4XX -0.00047 0.49028 -0.00018 -0.00042 -0.14616 117 4YY 0.00064 -0.73192 0.00037 0.00171 0.57306 118 4ZZ -0.00018 0.30942 -0.00024 -0.00142 -0.45037 119 4XY -0.37864 -0.00018 0.64698 0.27618 -0.00103 120 4XZ 0.00008 -0.07881 0.00007 -0.00013 -0.03907 121 4YZ 0.21377 0.00007 -0.24192 0.02182 0.00009 122 16 H 1S 0.00008 -0.09587 0.00003 -0.00019 -0.05692 123 2S -0.00019 0.19048 -0.00007 -0.00042 -0.12886 124 17 H 1S 0.00005 -0.06416 0.00006 0.00002 0.01029 125 2S -0.00010 0.18126 -0.00015 -0.00054 -0.17266 126 18 O 1S 0.01470 -0.04984 -0.04007 -0.02617 0.00119 127 2S 0.26060 -0.36232 -0.94378 0.06588 -0.02151 128 2PX -0.01770 -0.00631 -0.05332 0.03035 -0.04161 129 2PY -0.02382 0.07153 -0.04090 0.03678 0.04482 130 2PZ 0.01769 -0.00741 0.00702 -0.02088 0.02918 131 3S -0.82366 1.47254 3.20322 0.03482 0.05257 132 3PX 0.14459 0.21237 0.49510 -0.33017 1.16953 133 3PY -0.28256 0.22334 1.09319 -0.06783 -0.40329 134 3PZ -0.00168 -0.21691 -0.27026 0.14162 -0.74095 135 4XX 0.04735 0.43953 0.08270 -0.00706 0.12985 136 4YY -0.17806 -0.49109 0.28960 -0.16379 -0.29219 137 4ZZ 0.09564 -0.15935 -0.39875 -0.01125 0.23176 138 4XY 0.21381 -0.17147 -0.17598 -0.45478 0.73032 139 4XZ 0.04557 -0.50848 -0.22172 -0.15693 -0.27727 140 4YZ 0.02088 0.04611 0.02947 0.26675 -0.42581 141 19 O 1S -0.01461 -0.04985 0.04010 0.02616 0.00100 142 2S -0.26014 -0.36232 0.94392 -0.06607 -0.02143 143 2PX 0.01773 -0.00622 0.05326 -0.03062 -0.04145 144 2PY -0.02364 -0.07157 -0.04091 0.03646 -0.04507 145 2PZ -0.01770 -0.00747 -0.00700 0.02108 0.02905 146 3S 0.82145 1.47239 -3.20395 -0.03407 0.05401 147 3PX -0.14504 0.21199 -0.49473 0.33766 1.16719 148 3PY -0.28238 -0.22322 1.09332 -0.06533 0.40316 149 3PZ 0.00210 -0.21693 0.27032 -0.14639 -0.73993 150 4XX -0.04818 0.43941 -0.08293 0.00793 0.12969 151 4YY 0.17902 -0.49096 -0.28924 0.16182 -0.29300 152 4ZZ -0.09542 -0.15926 0.39889 0.01267 0.23158 153 4XY 0.21357 0.17172 -0.17633 -0.45941 -0.72719 154 4XZ -0.04461 -0.50845 0.22192 0.15502 -0.27839 155 4YZ 0.02099 -0.04601 0.02950 0.26949 0.42400 156 20 C 1S -0.01745 0.02566 -0.10053 0.00388 0.02890 157 2S 0.00412 -0.06345 -0.63336 0.20390 -0.20271 158 2PX -0.02920 0.22935 -0.24526 0.13391 0.32550 159 2PY -0.27675 -0.17668 -0.24850 -0.23416 -0.09398 160 2PZ -0.02583 -0.18639 0.01823 -0.07640 -0.23168 161 3S 0.62936 -0.64571 5.68931 -0.65838 -0.96012 162 3PX 0.14699 0.23327 -0.84044 0.12474 0.41061 163 3PY -0.66062 -0.15275 -2.19771 0.18083 -0.30249 164 3PZ -0.16821 -0.24477 1.97493 -0.39557 -0.33742 165 4XX -0.38283 0.02163 -0.14739 -0.16477 -0.23879 166 4YY 0.60793 -0.04136 0.44173 0.44630 0.21055 167 4ZZ -0.10291 0.01648 -0.14847 -0.30447 -0.04773 168 4XY -0.04870 0.21652 0.03088 -0.44305 0.14705 169 4XZ -0.09832 0.22481 -0.35891 0.19175 0.38354 170 4YZ -0.21458 -0.23362 -0.20302 0.54141 -0.09717 171 21 H 1S -0.19046 -0.04297 -0.15205 0.32109 0.04604 172 2S 0.17962 0.04772 0.67124 -0.26535 0.01447 173 22 C 1S 0.01740 0.02576 0.10053 -0.00369 0.02891 174 2S -0.00403 -0.06298 0.63342 -0.20522 -0.20151 175 2PX 0.02874 0.22956 0.24525 -0.13177 0.32634 176 2PY -0.27704 0.17606 -0.24853 -0.23354 0.09553 177 2PZ 0.02619 -0.18633 -0.01817 0.07487 -0.23211 178 3S -0.62817 -0.65014 -5.68924 0.65213 -0.96309 179 3PX -0.14733 0.23318 0.84062 -0.12206 0.41138 180 3PY -0.66098 0.15023 -2.19786 0.18276 0.30189 181 3PZ 0.16850 -0.24531 -1.97487 0.39331 -0.33950 182 4XX 0.38278 0.02234 0.14723 0.16324 -0.24000 183 4YY -0.60784 -0.04268 -0.44167 -0.44491 0.21351 184 4ZZ 0.10292 0.01677 0.14854 0.30409 -0.04961 185 4XY -0.04826 -0.21665 0.03096 -0.44405 -0.14426 186 4XZ 0.09796 0.22521 0.35897 -0.18926 0.38469 187 4YZ -0.21502 0.23275 -0.20317 0.54205 0.09379 188 23 H 1S 0.19053 -0.04233 0.15215 -0.32083 0.04802 189 2S -0.17983 0.04702 -0.67137 0.26542 0.01293 176 177 178 179 180 V V V V V Eigenvalues -- 2.94339 3.13276 3.13758 4.01181 4.12435 1 1 C 1S -0.00653 -0.05214 0.02009 0.02129 0.00014 2 2S 0.09696 -0.35712 -0.32864 -0.35016 -0.48662 3 2PX -0.12175 0.00974 0.02297 -0.00070 0.00830 4 2PY 0.12842 0.00597 -0.09205 -0.01531 -0.00339 5 2PZ 0.31020 0.10856 -0.17195 0.01100 0.03418 6 3S 0.71193 2.19417 -0.31307 0.34418 1.33349 7 3PX -0.58031 0.09662 -0.21531 0.02622 -0.03062 8 3PY 0.20490 1.00327 -0.07215 0.22745 0.79762 9 3PZ 1.32164 -0.06954 -0.12065 -0.14608 -0.03003 10 4XX -0.20200 0.04302 0.10822 0.15657 0.15386 11 4YY 0.06429 -0.29907 0.37345 0.12160 0.12419 12 4ZZ 0.21650 0.32916 -0.32807 0.15172 0.17898 13 4XY -0.24066 -0.02028 -0.00160 0.00230 -0.00898 14 4XZ 0.06499 -0.27473 0.27255 -0.01695 -0.08279 15 4YZ 0.56789 -0.01046 -0.00980 -0.02033 0.01423 16 2 H 1S -0.01990 0.12497 -0.16483 -0.01642 -0.00036 17 2S 0.04837 0.11956 0.09068 0.10145 0.20421 18 3 C 1S 0.00194 0.03545 -0.04249 0.01054 -0.02466 19 2S -0.01620 -0.24350 -0.02638 -0.10511 0.30076 20 2PX -0.06395 -0.00056 0.00424 -0.01507 -0.03557 21 2PY 0.40660 -0.03704 0.05012 -0.00431 -0.02134 22 2PZ 0.24599 0.10813 -0.05051 0.02216 0.05302 23 3S -0.21722 -1.38562 1.17607 -0.05869 -0.98092 24 3PX -0.16114 -0.34374 0.13387 -0.01881 -0.10292 25 3PY 1.38283 -0.31120 0.32655 0.00343 -0.27407 26 3PZ 0.97320 0.63026 -0.45363 0.03580 0.48331 27 4XX -0.00475 0.24462 -0.22840 0.06134 -0.06957 28 4YY 0.64534 -0.23501 0.28358 0.04514 -0.22620 29 4ZZ -0.62286 0.15404 -0.09414 0.01937 -0.19278 30 4XY 0.13864 0.05690 -0.14533 -0.01291 0.00190 31 4XZ 0.18789 -0.05266 0.07176 0.02767 0.03250 32 4YZ -0.36693 -0.47009 0.54586 -0.00454 -0.02980 33 4 C 1S -0.00195 -0.03545 0.04250 0.01052 0.02384 34 2S 0.01620 0.24356 0.02640 -0.10472 -0.29499 35 2PX 0.06400 0.00053 -0.00422 -0.01510 0.03568 36 2PY 0.40652 -0.03708 0.05013 0.00435 -0.02160 37 2PZ -0.24609 -0.10815 0.05050 0.02218 -0.05313 38 3S 0.21729 1.38570 -1.17604 -0.05942 0.98289 39 3PX 0.16135 0.34370 -0.13375 -0.01869 0.10260 40 3PY 1.38257 -0.31136 0.32672 -0.00317 -0.27381 41 3PZ -0.97357 -0.63021 0.45355 0.03602 -0.48290 42 4XX 0.00476 -0.24463 0.22836 0.06125 0.06633 43 4YY -0.64554 0.23476 -0.28329 0.04491 0.22312 44 4ZZ 0.62303 -0.15381 0.09390 0.01919 0.18955 45 4XY 0.13843 0.05699 -0.14544 0.01290 0.00194 46 4XZ -0.18795 0.05253 -0.07167 0.02767 -0.03248 47 4YZ -0.36652 -0.47022 0.54598 0.00452 -0.02983 48 5 C 1S 0.00654 0.05214 -0.02009 0.02129 -0.00071 49 2S -0.09692 0.35707 0.32856 -0.35025 0.49015 50 2PX 0.12175 -0.00973 -0.02296 -0.00069 -0.00818 51 2PY 0.12832 0.00593 -0.09201 0.01529 -0.00364 52 2PZ -0.31022 -0.10856 0.17199 0.01103 -0.03398 53 3S -0.71208 -2.19414 0.31320 0.34461 -1.33224 54 3PX 0.58010 -0.09651 0.21529 0.02602 0.03091 55 3PY 0.20457 1.00342 -0.07204 -0.22767 0.79777 56 3PZ -1.32181 0.06915 0.12051 -0.14602 0.02929 57 4XX 0.20194 -0.04295 -0.10830 0.15657 -0.15583 58 4YY -0.06398 0.29909 -0.37342 0.12165 -0.12646 59 4ZZ -0.21674 -0.32921 0.32814 0.15176 -0.18070 60 4XY -0.24063 -0.02018 -0.00173 -0.00229 -0.00918 61 4XZ -0.06491 0.27470 -0.27248 -0.01697 0.08242 62 4YZ 0.56787 -0.01064 -0.00957 0.02032 0.01429 63 6 H 1S 0.01989 -0.12500 0.16478 -0.01645 0.00066 64 2S -0.04838 -0.11962 -0.09074 0.10149 -0.20480 65 7 C 1S -0.00079 0.04247 -0.01462 -0.00348 -0.01455 66 2S 0.02982 0.23159 0.15367 0.15353 0.53357 67 2PX -0.07580 0.06200 -0.06472 0.01320 -0.00694 68 2PY -0.12476 0.03601 -0.03852 0.02595 -0.00328 69 2PZ 0.08796 -0.08294 0.04308 -0.02070 -0.05050 70 3S 0.15519 -1.84690 0.02705 -0.26552 -1.18410 71 3PX -0.49729 0.57183 0.12106 0.15400 0.62722 72 3PY -0.75712 -0.29865 -0.13932 0.01255 -0.38965 73 3PZ 0.25207 -0.29482 0.04199 -0.08373 -0.13361 74 4XX 0.18937 -0.02246 0.00562 -0.07035 -0.17335 75 4YY -0.36489 -0.03017 0.00686 -0.03273 -0.21005 76 4ZZ 0.18382 0.05646 -0.13575 -0.05662 -0.19113 77 4XY 0.07607 -0.15432 0.18495 -0.01804 -0.00113 78 4XZ -0.22098 0.11095 -0.06755 0.04178 0.05871 79 4YZ -0.09458 0.12343 -0.17094 0.00162 0.00194 80 8 H 1S -0.02203 0.07025 0.10052 0.03219 0.12430 81 2S -0.02851 0.04629 -0.10958 -0.02977 -0.03749 82 9 H 1S 0.01128 0.01647 0.00716 0.00453 0.00975 83 2S 0.03330 -0.02636 -0.06465 -0.02354 -0.18448 84 10 C 1S 0.00079 -0.04247 0.01462 -0.00347 0.01354 85 2S -0.02983 -0.23154 -0.15362 0.15351 -0.52723 86 2PX 0.07579 -0.06200 0.06470 0.01318 0.00692 87 2PY -0.12478 0.03603 -0.03854 -0.02597 -0.00343 88 2PZ -0.08793 0.08293 -0.04309 -0.02070 0.05046 89 3S -0.15513 1.84681 -0.02715 -0.26572 1.18679 90 3PX 0.49727 -0.57171 -0.12099 0.15423 -0.62663 91 3PY -0.75722 -0.29860 -0.13937 -0.01244 -0.38948 92 3PZ -0.25174 0.29511 -0.04187 -0.08371 0.13375 93 4XX -0.18930 0.02239 -0.00561 -0.07031 0.16928 94 4YY 0.36483 0.03023 -0.00698 -0.03271 0.20655 95 4ZZ -0.18383 -0.05649 0.13582 -0.05660 0.18715 96 4XY 0.07611 -0.15436 0.18497 0.01806 -0.00119 97 4XZ 0.22093 -0.11091 0.06750 0.04179 -0.05873 98 4YZ -0.09485 0.12340 -0.17088 -0.00163 0.00198 99 11 H 1S 0.02205 -0.07026 -0.10048 0.03224 -0.12389 100 2S 0.02855 -0.04619 0.10964 -0.02980 0.03674 101 12 H 1S -0.01129 -0.01645 -0.00716 0.00451 -0.00933 102 2S -0.03330 0.02631 0.06461 -0.02364 0.18326 103 13 H 1S 0.00507 -0.21479 0.21439 0.00763 0.02704 104 2S -0.02161 -0.06657 -0.00721 -0.00078 -0.14085 105 14 H 1S -0.00508 0.21477 -0.21439 0.00770 -0.02674 106 2S 0.02161 0.06657 0.00722 -0.00085 0.13995 107 15 C 1S 0.00001 0.00002 0.00001 -0.12394 0.00024 108 2S -0.00006 0.00004 0.00003 0.95560 -0.00113 109 2PX -0.00006 0.00001 0.00001 -0.16551 0.00001 110 2PY 0.05138 -0.24427 -0.21413 -0.00001 0.05156 111 2PZ 0.00002 -0.00003 -0.00002 0.08556 -0.00001 112 3S -0.00029 -0.00013 -0.00009 -2.06871 -0.00246 113 3PX -0.00006 -0.00006 -0.00004 -0.78679 -0.00050 114 3PY 0.04748 -0.62908 -0.54776 0.00004 0.38791 115 3PZ 0.00004 -0.00004 -0.00004 0.18707 0.00052 116 4XX 0.00003 0.00004 0.00004 -0.59084 0.00081 117 4YY -0.00008 -0.00004 -0.00003 -0.37875 0.00100 118 4ZZ 0.00007 0.00008 0.00007 -0.54380 0.00088 119 4XY 0.03207 -0.31443 -0.27704 -0.00002 -0.11060 120 4XZ 0.00001 -0.00002 -0.00003 0.03176 0.00008 121 4YZ 0.00787 0.13871 0.12338 0.00000 0.00778 122 16 H 1S 0.00001 0.00000 0.00000 0.21767 0.00006 123 2S 0.00002 0.00001 0.00001 -0.05425 0.00035 124 17 H 1S -0.00001 -0.00001 -0.00001 0.24393 -0.00001 125 2S 0.00002 0.00002 0.00003 0.04126 0.00016 126 18 O 1S -0.00818 0.00900 0.00162 -0.39385 -0.40284 127 2S -0.02817 -0.37938 -0.31931 -0.40216 -0.63419 128 2PX 0.02231 -0.01399 -0.00488 -0.04677 -0.04912 129 2PY -0.00407 0.02350 0.02234 -0.13944 -0.16615 130 2PZ -0.00995 -0.01892 -0.01593 0.04424 0.03964 131 3S 0.23011 1.26437 1.14226 4.81423 5.56399 132 3PX -0.00854 1.19528 1.04468 0.11547 0.85416 133 3PY 0.05893 0.01984 0.00981 0.97375 0.87201 134 3PZ -0.01632 -0.65563 -0.58347 -0.16613 -0.61656 135 4XX 0.00290 0.35194 0.29750 -1.26866 -1.15543 136 4YY -0.03985 -0.25964 -0.24335 -1.17529 -1.26463 137 4ZZ -0.00592 0.19255 0.14271 -1.33760 -1.38037 138 4XY -0.03964 0.36815 0.32378 -0.09150 0.14430 139 4XZ -0.03674 -0.33621 -0.30746 -0.08599 -0.24450 140 4YZ 0.02822 -0.19795 -0.16589 0.00695 -0.11729 141 19 O 1S 0.00818 -0.00901 -0.00163 -0.39386 0.40264 142 2S 0.02816 0.37939 0.31931 -0.40219 0.63384 143 2PX -0.02229 0.01400 0.00489 -0.04677 0.04936 144 2PY -0.00405 0.02353 0.02237 0.13945 -0.16604 145 2PZ 0.00995 0.01891 0.01593 0.04426 -0.03975 146 3S -0.23002 -1.26452 -1.14229 4.81438 -5.56109 147 3PX 0.00823 -1.19531 -1.04467 0.11551 -0.85409 148 3PY 0.05878 0.01988 0.00982 -0.97372 0.87117 149 3PZ 0.01650 0.65582 0.58361 -0.16631 0.61638 150 4XX -0.00293 -0.35183 -0.29740 -1.26870 1.15509 151 4YY 0.03992 0.25957 0.24327 -1.17537 1.26393 152 4ZZ 0.00583 -0.19268 -0.14284 -1.33766 1.37986 153 4XY -0.03945 0.36820 0.32381 0.09153 0.14398 154 4XZ 0.03679 0.33628 0.30751 -0.08601 0.24414 155 4YZ 0.02811 -0.19801 -0.16593 -0.00694 -0.11708 156 20 C 1S -0.00367 -0.05435 -0.03781 0.00126 0.08463 157 2S -0.00771 -0.11729 -0.14655 0.15168 -0.85536 158 2PX 0.01486 -0.28902 -0.27620 0.06705 -0.15688 159 2PY -0.01926 0.18227 0.14677 -0.04213 -0.10590 160 2PZ -0.00815 0.16432 0.12547 0.02323 0.05902 161 3S 0.26697 2.62546 2.08991 -0.95620 2.92359 162 3PX -0.17788 -0.84816 -0.76518 0.33898 -1.42617 163 3PY -0.16180 -0.37646 -0.22326 -0.07608 -0.59845 164 3PZ 0.15788 1.38058 1.23386 -0.43870 1.69739 165 4XX -0.01332 0.19922 0.17148 0.01432 0.46801 166 4YY 0.04302 -0.19535 -0.14087 -0.01772 0.52733 167 4ZZ -0.02465 -0.01150 0.04014 0.01126 0.39748 168 4XY -0.08452 -0.33232 -0.31360 -0.07757 0.00822 169 4XZ 0.00127 -0.36054 -0.34543 0.05410 -0.15222 170 4YZ 0.10925 0.27013 0.22165 0.06952 -0.01165 171 21 H 1S 0.08593 0.13716 0.10026 0.08415 -0.01852 172 2S 0.01987 0.20350 0.21260 -0.07806 0.50095 173 22 C 1S 0.00367 0.05434 0.03781 0.00124 -0.08561 174 2S 0.00775 0.11737 0.14663 0.15182 0.86176 175 2PX -0.01494 0.28902 0.27620 0.06704 0.15717 176 2PY -0.01928 0.18225 0.14676 0.04211 -0.10553 177 2PZ 0.00821 -0.16427 -0.12542 0.02324 -0.05917 178 3S -0.26672 -2.62531 -2.08984 -0.95610 -2.92148 179 3PX 0.17781 0.84816 0.76524 0.33901 1.42616 180 3PY -0.16191 -0.37653 -0.22334 0.07586 -0.59861 181 3PZ -0.15782 -1.38041 -1.23378 -0.43851 -1.69744 182 4XX 0.01336 -0.19928 -0.17155 0.01428 -0.47208 183 4YY -0.04305 0.19533 0.14085 -0.01785 -0.53088 184 4ZZ 0.02466 0.01155 -0.04009 0.01118 -0.40136 185 4XY -0.08450 -0.33234 -0.31362 0.07760 0.00812 186 4XZ -0.00137 0.36047 0.34539 0.05413 0.15233 187 4YZ 0.10922 0.27008 0.22162 -0.06954 -0.01170 188 23 H 1S -0.08596 -0.13716 -0.10027 0.08420 0.01900 189 2S -0.01991 -0.20348 -0.21262 -0.07812 -0.50183 181 182 183 184 185 V V V V V Eigenvalues -- 4.12773 4.22310 4.28838 4.36077 4.37991 1 1 C 1S -0.10300 -0.11082 0.00690 0.03323 -0.19978 2 2S 0.63382 0.56299 -0.06324 -0.05307 0.75274 3 2PX 0.02041 0.05660 0.00893 0.00104 0.02357 4 2PY 0.04706 -0.03490 0.02493 -0.01998 -0.05243 5 2PZ 0.05364 -0.12200 0.04173 -0.05455 0.08302 6 3S 0.21168 0.58900 -0.18171 -0.07707 1.41552 7 3PX 0.02629 -0.18216 -0.07260 0.08905 0.07498 8 3PY 0.01051 0.05855 0.00212 -0.01303 0.65993 9 3PZ -0.05891 0.21448 0.05949 0.09839 0.04523 10 4XX -0.35851 -0.33481 0.04021 0.04391 -0.69448 11 4YY -0.40637 -0.44940 0.03334 0.11955 -0.64351 12 4ZZ -0.28648 -0.45921 0.10198 0.00837 -0.55291 13 4XY 0.03073 0.04267 -0.02454 0.02965 0.02056 14 4XZ -0.07284 -0.01761 -0.01911 -0.00590 -0.10661 15 4YZ 0.00648 -0.11338 0.04784 -0.03078 0.03358 16 2 H 1S 0.05964 0.04749 0.00785 -0.02031 0.08246 17 2S -0.08754 -0.12406 0.01704 0.03337 0.05224 18 3 C 1S -0.19028 0.18106 -0.13471 0.18629 -0.20256 19 2S 1.30223 -0.98155 0.76690 -0.99159 1.24540 20 2PX 0.01600 0.02949 0.00632 -0.02436 0.02510 21 2PY 0.05782 -0.05010 0.03793 -0.02349 -0.15014 22 2PZ -0.00261 -0.11868 0.06642 -0.06849 0.03162 23 3S 0.43056 -0.86306 0.39938 -0.65926 0.31040 24 3PX -0.04789 -0.03731 -0.01641 0.04624 -0.23237 25 3PY -0.06408 0.04980 0.01275 -0.00355 0.07488 26 3PZ 0.06349 0.23134 -0.07150 0.11542 0.35728 27 4XX -0.74221 0.69635 -0.51578 0.70794 -0.78067 28 4YY -0.70143 0.61154 -0.47317 0.63221 -0.97495 29 4ZZ -0.76212 0.75275 -0.54296 0.71347 -0.76653 30 4XY -0.00398 -0.02521 -0.00235 0.01239 -0.02203 31 4XZ 0.01004 -0.01211 0.02129 -0.03392 -0.00278 32 4YZ -0.00251 0.04908 -0.01559 -0.00420 -0.01319 33 4 C 1S -0.19039 0.18100 -0.13464 0.18662 0.20242 34 2S 1.30370 -0.98106 0.76633 -0.99361 -1.24464 35 2PX 0.01581 0.02947 0.00635 -0.02438 -0.02511 36 2PY -0.05773 0.05011 -0.03797 0.02326 -0.15015 37 2PZ -0.00231 -0.11866 0.06637 -0.06856 -0.03155 38 3S 0.42528 -0.86355 0.39974 -0.66029 -0.31004 39 3PX -0.04845 -0.03744 -0.01644 0.04647 0.23231 40 3PY 0.06559 -0.04960 -0.01282 0.00380 0.07472 41 3PZ 0.06606 0.23177 -0.07175 0.11512 -0.35734 42 4XX -0.74250 0.69613 -0.51550 0.70918 0.78012 43 4YY -0.70255 0.61114 -0.47273 0.63382 0.97447 44 4ZZ -0.76307 0.75247 -0.54260 0.71475 0.76601 45 4XY 0.00399 0.02519 0.00237 -0.01242 -0.02196 46 4XZ 0.01020 -0.01208 0.02126 -0.03393 0.00282 47 4YZ 0.00265 -0.04901 0.01554 0.00418 -0.01327 48 5 C 1S -0.10299 -0.11086 0.00692 0.03344 0.19970 49 2S 0.63115 0.56289 -0.06302 -0.05392 -0.75243 50 2PX 0.02047 0.05659 0.00891 0.00105 -0.02359 51 2PY -0.04703 0.03486 -0.02491 0.01993 -0.05244 52 2PZ 0.05382 -0.12197 0.04169 -0.05471 -0.08297 53 3S 0.21875 0.58995 -0.18256 -0.07836 -1.41507 54 3PX 0.02605 -0.18214 -0.07252 0.08903 -0.07503 55 3PY -0.01477 -0.05899 -0.00160 0.01361 0.65982 56 3PZ -0.05908 0.21457 0.05948 0.09828 -0.04543 57 4XX -0.35766 -0.33486 0.04020 0.04467 0.69428 58 4YY -0.40566 -0.44938 0.03329 0.12024 0.64321 59 4ZZ -0.28546 -0.45926 0.10193 0.00889 0.55265 60 4XY -0.03070 -0.04267 0.02453 -0.02967 0.02061 61 4XZ -0.07327 -0.01765 -0.01903 -0.00580 0.10661 62 4YZ -0.00650 0.11336 -0.04780 0.03086 0.03353 63 6 H 1S 0.05964 0.04751 0.00785 -0.02038 -0.08242 64 2S -0.08645 -0.12395 0.01692 0.03334 -0.05229 65 7 C 1S -0.16659 -0.27397 -0.01257 0.03686 -0.14555 66 2S 1.05699 1.43480 0.08075 -0.21209 0.92171 67 2PX -0.00376 0.02894 0.00402 -0.03258 0.03212 68 2PY 0.02774 0.00367 0.00604 -0.00005 -0.04600 69 2PZ 0.00003 -0.01928 0.01523 -0.02699 -0.00129 70 3S 0.45484 1.16061 0.14581 -0.11295 0.17962 71 3PX 0.08493 -0.06502 -0.03700 0.07527 0.10579 72 3PY -0.03718 -0.08202 -0.05349 0.01185 -0.05408 73 3PZ -0.04806 0.02904 -0.03550 0.11933 -0.31033 74 4XX -0.66996 -1.04072 -0.04520 0.13875 -0.58042 75 4YY -0.57814 -0.90587 -0.04684 0.13137 -0.66277 76 4ZZ -0.66445 -1.02842 -0.05433 0.14435 -0.54412 77 4XY 0.00558 0.02543 0.00111 -0.01230 0.02347 78 4XZ -0.00042 -0.03212 0.01161 -0.01209 -0.02704 79 4YZ -0.00896 -0.00804 -0.00245 0.00567 -0.03004 80 8 H 1S 0.06603 0.07178 -0.00417 0.00006 0.02482 81 2S -0.15143 -0.27590 -0.06140 0.13374 -0.20286 82 9 H 1S 0.06812 0.08768 -0.00115 -0.02105 0.08582 83 2S -0.19167 -0.25764 0.00874 -0.04884 -0.15906 84 10 C 1S -0.16668 -0.27400 -0.01251 0.03688 0.14550 85 2S 1.05996 1.43517 0.08009 -0.21215 -0.92144 86 2PX -0.00381 0.02895 0.00402 -0.03261 -0.03209 87 2PY -0.02772 -0.00367 -0.00605 0.00002 -0.04599 88 2PZ -0.00024 -0.01929 0.01525 -0.02700 0.00133 89 3S 0.44854 1.16004 0.14630 -0.11256 -0.17949 90 3PX 0.08838 -0.06481 -0.03735 0.07537 -0.10580 91 3PY 0.03931 0.08223 0.05318 -0.01183 -0.05396 92 3PZ -0.04870 0.02882 -0.03535 0.11954 0.31027 93 4XX -0.67093 -1.04090 -0.04488 0.13880 0.58023 94 4YY -0.57934 -0.90604 -0.04648 0.13142 0.66257 95 4ZZ -0.66552 -1.02857 -0.05403 0.14436 0.54394 96 4XY -0.00557 -0.02546 -0.00110 0.01231 0.02344 97 4XZ -0.00010 -0.03209 0.01157 -0.01205 0.02702 98 4YZ 0.00891 0.00798 0.00244 -0.00570 -0.03010 99 11 H 1S 0.06673 0.07182 -0.00425 0.00008 -0.02482 100 2S -0.15161 -0.27597 -0.06129 0.13374 0.20276 101 12 H 1S 0.06814 0.08772 -0.00119 -0.02112 -0.08578 102 2S -0.19271 -0.25770 0.00890 -0.04887 0.15907 103 13 H 1S 0.07588 -0.05786 0.06031 -0.08985 0.04493 104 2S -0.19345 0.08328 -0.09697 0.16662 -0.26642 105 14 H 1S 0.07601 -0.05784 0.06025 -0.08994 -0.04485 106 2S -0.19420 0.08311 -0.09688 0.16699 0.26627 107 15 C 1S 0.06789 -0.06145 -0.42862 -0.17065 0.00014 108 2S -0.26772 0.31286 2.39259 1.13116 -0.00087 109 2PX -0.01370 -0.00854 -0.14974 -0.07003 0.00005 110 2PY -0.00014 -0.00001 0.00006 0.00002 -0.00601 111 2PZ 0.00848 -0.01769 0.07123 0.00903 0.00000 112 3S -0.74275 0.52666 2.26375 0.82145 -0.00071 113 3PX -0.18657 0.12148 0.01991 -0.02622 -0.00003 114 3PY -0.00101 -0.00010 0.00009 -0.00013 -0.17734 115 3PZ 0.13634 0.02835 -0.14171 0.17704 -0.00016 116 4XX 0.20208 -0.22640 -1.67879 -0.75733 0.00060 117 4YY 0.24031 -0.23808 -1.86092 -0.78495 0.00062 118 4ZZ 0.23544 -0.22923 -1.60921 -0.67899 0.00055 119 4XY 0.00028 0.00004 0.00000 0.00003 0.03137 120 4XZ 0.03817 -0.01918 0.03398 0.05070 -0.00003 121 4YZ -0.00002 0.00000 -0.00003 -0.00002 -0.01149 122 16 H 1S 0.02021 0.01065 0.05888 0.05654 -0.00005 123 2S 0.08302 -0.03986 -0.53087 -0.14935 0.00011 124 17 H 1S 0.00287 -0.00856 0.09798 0.01492 -0.00001 125 2S 0.05659 -0.11190 -0.43828 -0.26354 0.00023 126 18 O 1S -0.02956 0.02761 0.08769 0.05968 0.09832 127 2S -0.07542 0.07153 -0.03072 0.03480 0.08392 128 2PX 0.04518 -0.03054 -0.04023 0.03319 0.03979 129 2PY -0.01054 0.00976 0.06796 0.05896 0.05573 130 2PZ -0.01373 0.00786 0.01263 -0.02925 -0.01995 131 3S 0.50795 -0.50831 -0.92838 -0.87296 -1.11629 132 3PX 0.01214 -0.04630 -0.04677 -0.07122 -0.00079 133 3PY 0.16765 -0.13662 0.07233 -0.02224 -0.12714 134 3PZ -0.07335 0.05823 0.05928 -0.04051 0.01713 135 4XX -0.04254 0.05041 0.32253 0.29649 0.36357 136 4YY -0.09161 0.09559 0.51921 0.26085 0.33347 137 4ZZ -0.06530 0.06979 0.22699 0.23766 0.36652 138 4XY 0.04569 -0.04984 -0.18208 -0.03607 0.02552 139 4XZ -0.08156 0.05309 -0.02579 -0.12289 -0.04384 140 4YZ -0.04609 0.03492 0.07184 -0.03695 -0.02135 141 19 O 1S -0.03167 0.02740 0.08786 0.05953 -0.09842 142 2S -0.07876 0.07115 -0.03045 0.03465 -0.08400 143 2PX 0.04492 -0.03057 -0.04017 0.03314 -0.03984 144 2PY 0.01140 -0.00965 -0.06797 -0.05885 0.05582 145 2PZ -0.01352 0.00789 0.01260 -0.02925 0.01999 146 3S 0.53728 -0.50525 -0.93076 -0.87128 1.11775 147 3PX 0.01665 -0.04582 -0.04717 -0.07120 0.00094 148 3PY -0.17224 0.13615 -0.07189 0.02207 -0.12720 149 3PZ -0.07665 0.05791 0.05956 -0.04053 -0.01710 150 4XX -0.04862 0.04978 0.32298 0.29589 -0.36401 151 4YY -0.09825 0.09490 0.51971 0.26030 -0.33393 152 4ZZ -0.07252 0.06904 0.22752 0.23710 -0.36691 153 4XY -0.04644 0.04976 0.18215 0.03611 0.02545 154 4XZ -0.08285 0.05297 -0.02563 -0.12283 0.04399 155 4YZ 0.04671 -0.03486 -0.07185 0.03695 -0.02139 156 20 C 1S -0.18326 0.10054 0.09057 -0.27579 0.12034 157 2S 1.21006 -0.54818 -0.32803 1.45104 -0.95942 158 2PX 0.05612 -0.00607 -0.00607 0.02187 -0.01400 159 2PY -0.07532 0.05435 -0.01799 -0.04596 -0.08728 160 2PZ -0.02640 -0.00179 0.03051 -0.09479 0.02038 161 3S 0.34635 -0.35560 -0.20496 1.13129 -0.45597 162 3PX 0.01183 -0.20418 0.06629 0.03550 0.26333 163 3PY 0.02916 -0.09949 0.20174 0.04224 -0.02996 164 3PZ -0.08338 0.15604 -0.12773 0.20003 0.05393 165 4XX -0.75867 0.37112 0.27083 -1.08510 0.58722 166 4YY -0.66628 0.34385 0.26063 -0.94474 0.65287 167 4ZZ -0.74006 0.40159 0.32022 -1.06014 0.53482 168 4XY 0.02145 -0.03177 -0.01098 0.03344 -0.03563 169 4XZ 0.03332 -0.05189 0.02876 0.05811 -0.01304 170 4YZ 0.00121 0.01905 -0.02274 0.00515 0.00504 171 21 H 1S 0.08552 -0.01536 -0.08031 0.09935 -0.05370 172 2S -0.18023 0.25277 -0.01518 -0.23729 0.12480 173 22 C 1S -0.18283 0.10056 0.09052 -0.27592 -0.12003 174 2S 1.20566 -0.54850 -0.32753 1.45220 0.95777 175 2PX 0.05530 -0.00614 -0.00598 0.02188 0.01399 176 2PY 0.07585 -0.05431 0.01794 0.04586 -0.08732 177 2PZ -0.02610 -0.00175 0.03046 -0.09478 -0.02027 178 3S 0.36187 -0.35398 -0.20633 1.13174 0.45456 179 3PX 0.00420 -0.20501 0.06691 0.03524 -0.26335 180 3PY -0.02598 0.09977 -0.20209 -0.04246 -0.02988 181 3PZ -0.07421 0.15685 -0.12856 0.19980 -0.05421 182 4XX -0.75626 0.37132 0.27054 -1.08580 -0.58595 183 4YY -0.66361 0.34402 0.26032 -0.94552 -0.65179 184 4ZZ -0.73802 0.40172 0.31996 -1.06075 -0.53362 185 4XY -0.02147 0.03175 0.01095 -0.03349 -0.03559 186 4XZ 0.03251 -0.05197 0.02883 0.05813 0.01296 187 4YZ -0.00117 -0.01905 0.02275 -0.00515 0.00503 188 23 H 1S 0.08547 -0.01536 -0.08030 0.09937 0.05362 189 2S -0.17752 0.25298 -0.01545 -0.23758 -0.12455 186 187 188 189 V V V V Eigenvalues -- 4.44862 4.50900 4.60325 4.87096 1 1 C 1S -0.32494 0.08600 -0.02298 0.39277 2 2S 1.72560 -0.30476 0.55043 -0.87375 3 2PX 0.00028 -0.02470 0.00169 -0.04532 4 2PY -0.10206 0.06427 -0.03232 0.21923 5 2PZ -0.01359 0.08250 -0.04366 0.00574 6 3S 2.16782 -0.90186 0.12127 -5.51934 7 3PX -0.01950 0.15421 0.31109 0.05234 8 3PY 0.23907 -0.30464 0.00213 -2.02331 9 3PZ -0.10248 -0.27116 -0.03783 -0.03677 10 4XX -1.23479 0.21690 -0.24280 1.19477 11 4YY -1.24402 0.31234 -0.19373 1.21157 12 4ZZ -1.34429 0.40291 -0.32813 1.30168 13 4XY -0.03538 -0.04848 0.05221 0.04595 14 4XZ 0.10947 0.03199 0.03955 -0.05687 15 4YZ -0.01724 0.10898 -0.02983 0.00121 16 2 H 1S 0.06098 -0.02978 0.02733 -0.05775 17 2S -0.29864 0.01803 -0.01171 -0.08152 18 3 C 1S 0.01485 -0.22776 0.18750 -0.02364 19 2S -0.07497 1.10192 -0.87602 0.19531 20 2PX 0.03170 -0.02201 0.00767 -0.03081 21 2PY -0.08349 -0.08456 0.07764 0.04057 22 2PZ -0.11332 0.12293 -0.10412 0.02170 23 3S -0.55776 2.39790 -1.65054 2.53692 24 3PX -0.04404 0.12173 -0.00214 0.46810 25 3PY 0.08334 0.40536 -0.52385 0.14005 26 3PZ 0.18052 -0.68165 0.22428 -1.21923 27 4XX 0.06750 -0.82499 0.66250 -0.08840 28 4YY 0.09263 -1.03244 0.86142 -0.19241 29 4ZZ 0.16993 -0.87017 0.71313 -0.20344 30 4XY -0.02655 0.03944 0.02523 0.04574 31 4XZ -0.03534 0.02941 -0.03317 0.02864 32 4YZ 0.13443 -0.09294 0.08393 -0.13415 33 4 C 1S 0.01474 0.22768 -0.18754 0.02365 34 2S -0.07433 -1.10159 0.87613 -0.19536 35 2PX 0.03168 0.02200 -0.00765 0.03082 36 2PY 0.08351 -0.08455 0.07767 0.04055 37 2PZ -0.11329 -0.12291 0.10413 -0.02171 38 3S -0.55686 -2.39772 1.65090 -2.53690 39 3PX -0.04397 -0.12160 0.00203 -0.46807 40 3PY -0.08344 0.40547 -0.52390 0.14046 41 3PZ 0.18034 0.68147 -0.22430 1.21925 42 4XX 0.06706 0.82472 -0.66264 0.08844 43 4YY 0.09201 1.03216 -0.86151 0.19236 44 4ZZ 0.16954 0.86997 -0.71331 0.20351 45 4XY 0.02651 0.03949 0.02520 0.04575 46 4XZ -0.03533 -0.02945 0.03320 -0.02864 47 4YZ -0.13437 -0.09304 0.08399 -0.13414 48 5 C 1S -0.32493 -0.08614 0.02302 -0.39277 49 2S 1.72554 0.30536 -0.55060 0.87374 50 2PX 0.00028 0.02470 -0.00171 0.04533 51 2PY 0.10203 0.06427 -0.03232 0.21923 52 2PZ -0.01356 -0.08250 0.04367 -0.00581 53 3S 2.16763 0.90280 -0.12169 5.51940 54 3PX -0.01950 -0.15434 -0.31102 -0.05250 55 3PY -0.23903 -0.30455 0.00226 -2.02341 56 3PZ -0.10250 0.27105 0.03782 0.03731 57 4XX -1.23475 -0.21738 0.24294 -1.19473 58 4YY -1.24396 -0.31281 0.19385 -1.21157 59 4ZZ -1.34420 -0.40345 0.32833 -1.30168 60 4XY 0.03543 -0.04847 0.05220 0.04597 61 4XZ 0.10946 -0.03193 -0.03955 0.05684 62 4YZ 0.01714 0.10896 -0.02981 0.00117 63 6 H 1S 0.06098 0.02979 -0.02733 0.05777 64 2S -0.29863 -0.01822 0.01174 0.08158 65 7 C 1S 0.15483 0.29141 0.11663 -0.17100 66 2S -0.79086 -1.32789 -0.58146 0.43142 67 2PX -0.05394 -0.05424 -0.04243 -0.02025 68 2PY -0.02485 0.05014 0.01611 0.00946 69 2PZ 0.05703 0.03211 0.00605 -0.00107 70 3S -1.21221 -2.29891 -1.01396 3.92805 71 3PX 0.17618 0.15609 0.15128 -0.65373 72 3PY 0.10621 -0.32359 -0.04777 0.64201 73 3PZ -0.15412 0.00267 0.05636 0.74933 74 4XX 0.63443 1.02476 0.43312 -0.51971 75 4YY 0.53322 1.17947 0.50585 -0.59552 76 4ZZ 0.65517 1.01255 0.42358 -0.54989 77 4XY 0.08112 0.00043 0.03829 -0.09695 78 4XZ -0.08052 0.02237 -0.03038 0.06911 79 4YZ -0.07652 -0.02109 0.00166 0.09882 80 8 H 1S -0.01553 0.01869 0.01553 -0.11006 81 2S 0.16929 0.32372 0.21110 -0.09265 82 9 H 1S -0.00551 -0.02200 -0.00317 -0.13587 83 2S 0.14794 0.27664 0.04658 -0.15711 84 10 C 1S 0.15492 -0.29137 -0.11660 0.17101 85 2S -0.79129 1.32769 0.58132 -0.43146 86 2PX -0.05393 0.05423 0.04243 0.02026 87 2PY 0.02486 0.05013 0.01610 0.00945 88 2PZ 0.05704 -0.03211 -0.00606 0.00108 89 3S -1.21287 2.29843 1.01385 -3.92820 90 3PX 0.17611 -0.15603 -0.15131 0.65362 91 3PY -0.10619 -0.32365 -0.04781 0.64176 92 3PZ -0.15415 -0.00261 -0.05632 -0.74977 93 4XX 0.63469 -1.02459 -0.43298 0.51978 94 4YY 0.53363 -1.17934 -0.50576 0.59563 95 4ZZ 0.65548 -1.01234 -0.42347 0.54987 96 4XY -0.08112 0.00039 0.03831 -0.09695 97 4XZ -0.08048 -0.02240 0.03038 -0.06906 98 4YZ 0.07661 -0.02097 0.00169 0.09884 99 11 H 1S -0.01556 -0.01870 -0.01554 0.11009 100 2S 0.16940 -0.32369 -0.21107 0.09259 101 12 H 1S -0.00549 0.02202 0.00316 0.13584 102 2S 0.14805 -0.27655 -0.04652 0.15718 103 13 H 1S 0.02600 0.05787 -0.05289 0.00953 104 2S 0.00586 -0.03005 0.10347 0.20092 105 14 H 1S 0.02604 -0.05781 0.05290 -0.00954 106 2S 0.00582 0.03004 -0.10349 -0.20096 107 15 C 1S -0.04513 0.00003 -0.00001 0.00002 108 2S 0.21425 -0.00019 0.00004 -0.00004 109 2PX -0.05543 0.00000 0.00001 0.00001 110 2PY 0.00000 0.00106 -0.02509 -0.05383 111 2PZ 0.00666 0.00001 -0.00001 0.00000 112 3S -0.03255 -0.00038 0.00035 -0.00007 113 3PX -0.02964 -0.00010 0.00009 -0.00002 114 3PY 0.00001 -0.06126 -0.10469 -0.04678 115 3PZ 0.10196 -0.00008 -0.00004 -0.00003 116 4XX -0.18196 0.00012 -0.00003 0.00005 117 4YY -0.15434 0.00014 -0.00007 0.00004 118 4ZZ -0.17163 0.00011 -0.00003 0.00007 119 4XY -0.00001 -0.00812 0.02063 0.02149 120 4XZ -0.00265 -0.00001 0.00000 0.00001 121 4YZ 0.00000 -0.01137 0.00287 -0.00291 122 16 H 1S 0.04392 0.00000 -0.00002 -0.00001 123 2S -0.00085 0.00000 -0.00002 0.00000 124 17 H 1S 0.01822 0.00003 -0.00002 -0.00001 125 2S -0.07040 0.00009 -0.00002 0.00004 126 18 O 1S -0.05018 0.00614 0.07063 0.14314 127 2S -0.11595 -0.04409 0.10900 0.38787 128 2PX -0.01285 0.02064 0.03438 0.04987 129 2PY -0.01935 0.01529 0.04154 0.05880 130 2PZ 0.01894 0.00465 -0.03697 -0.02492 131 3S 0.80799 0.22509 -1.35944 -2.85335 132 3PX 0.10600 0.10673 -0.14823 -0.66255 133 3PY 0.15826 0.03397 -0.16463 -0.41691 134 3PZ -0.09113 -0.11108 0.05962 0.29684 135 4XX -0.14942 0.06116 0.26277 0.37546 136 4YY -0.12375 0.02438 0.25074 0.46336 137 4ZZ -0.18370 0.04000 0.28004 0.50522 138 4XY -0.01555 0.02517 0.05486 -0.03117 139 4XZ -0.01552 -0.02928 -0.11928 0.01064 140 4YZ 0.00832 -0.02744 -0.03853 0.01414 141 19 O 1S -0.05014 -0.00623 -0.07057 -0.14314 142 2S -0.11589 0.04392 -0.10889 -0.38788 143 2PX -0.01283 -0.02069 -0.03437 -0.04985 144 2PY 0.01934 0.01535 0.04151 0.05878 145 2PZ 0.01893 -0.00464 0.03699 0.02494 146 3S 0.80748 -0.22366 1.35857 2.85346 147 3PX 0.10590 -0.10658 0.14820 0.66253 148 3PY -0.15820 0.03372 -0.16444 -0.41689 149 3PZ -0.09108 0.11113 -0.05967 -0.29698 150 4XX -0.14931 -0.06149 -0.26254 -0.37546 151 4YY -0.12363 -0.02467 -0.25054 -0.46339 152 4ZZ -0.18358 -0.04035 -0.27985 -0.50519 153 4XY 0.01556 0.02517 0.05486 -0.03119 154 4XZ -0.01550 0.02934 0.11929 -0.01067 155 4YZ -0.00832 -0.02748 -0.03854 0.01417 156 20 C 1S 0.03355 0.04667 0.31064 0.18578 157 2S 0.05324 -0.23202 -1.25876 -0.07117 158 2PX 0.01411 0.00470 0.00587 0.07540 159 2PY -0.01683 -0.02112 -0.14751 -0.04652 160 2PZ 0.00967 -0.02961 0.10663 0.04506 161 3S -0.59232 -0.11383 -3.68960 -4.80641 162 3PX 0.01157 -0.53475 0.13448 0.43905 163 3PY -0.09405 -0.21273 0.93524 1.07445 164 3PZ -0.24075 0.51656 -0.73559 -1.72971 165 4XX 0.03738 0.17824 1.10341 0.39254 166 4YY 0.07335 0.23373 1.31693 0.58791 167 4ZZ 0.07159 0.17594 1.09345 0.47045 168 4XY -0.02967 -0.01089 0.00413 0.00300 169 4XZ -0.01269 -0.05356 -0.02105 0.01956 170 4YZ -0.01693 0.02537 0.05677 0.02249 171 21 H 1S 0.02200 0.08369 -0.05170 0.00399 172 2S -0.00232 0.33554 0.08730 -0.23165 173 22 C 1S 0.03356 -0.04648 -0.31062 -0.18582 174 2S 0.05321 0.23126 1.25870 0.07134 175 2PX 0.01412 -0.00468 -0.00588 -0.07542 176 2PY 0.01683 -0.02110 -0.14753 -0.04653 177 2PZ 0.00966 0.02968 -0.10663 -0.04508 178 3S -0.59258 0.11270 3.68962 4.80645 179 3PX 0.01178 0.53478 -0.13457 -0.43913 180 3PY 0.09406 -0.21277 0.93529 1.07459 181 3PZ -0.24085 -0.51682 0.73569 1.72964 182 4XX 0.03740 -0.17757 -1.10338 -0.39272 183 4YY 0.07339 -0.23313 -1.31689 -0.58805 184 4ZZ 0.07161 -0.17524 -1.09341 -0.47062 185 4XY 0.02966 -0.01087 0.00412 0.00300 186 4XZ -0.01268 0.05353 0.02104 -0.01954 187 4YZ 0.01694 0.02536 0.05677 0.02251 188 23 H 1S 0.02199 -0.08374 0.05170 -0.00398 189 2S -0.00228 -0.33542 -0.08722 0.23161 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05494 2 2S -0.06108 0.32600 3 2PX 0.00137 0.00135 0.34895 4 2PY 0.00186 0.00372 0.01259 0.41140 5 2PZ -0.00409 0.00570 -0.03323 0.01965 0.39185 6 3S -0.19677 0.28869 -0.04142 -0.00160 0.00462 7 3PX 0.00513 -0.00814 0.20156 -0.02642 0.03981 8 3PY -0.00719 -0.00824 -0.02145 0.13271 0.01204 9 3PZ 0.00797 -0.01693 0.04362 -0.00316 0.16555 10 4XX -0.01165 -0.01268 -0.00008 0.00550 -0.00825 11 4YY -0.01845 0.00165 -0.00442 -0.02175 -0.00237 12 4ZZ -0.01376 -0.00746 0.00382 0.00996 0.00779 13 4XY -0.00144 0.00305 0.00713 -0.00233 -0.00297 14 4XZ 0.00268 -0.00572 0.00067 -0.00585 0.00628 15 4YZ -0.00106 0.00231 -0.00357 0.00096 0.01163 16 2 H 1S -0.05975 0.11313 -0.03570 -0.26354 -0.01518 17 2S -0.01318 0.02654 -0.02585 -0.24291 0.00125 18 3 C 1S 0.01820 -0.03388 0.01248 -0.03915 -0.06920 19 2S -0.03656 0.06338 -0.02888 0.07811 0.14400 20 2PX -0.01017 0.01982 0.18249 -0.00827 0.15743 21 2PY 0.03661 -0.07638 0.00836 -0.05070 -0.15693 22 2PZ 0.07343 -0.14773 0.12422 -0.15366 -0.18240 23 3S 0.00947 0.01598 -0.01395 0.09104 0.06287 24 3PX 0.00716 -0.00750 0.12105 -0.02349 0.07217 25 3PY 0.00664 -0.01372 -0.00595 0.00955 -0.08829 26 3PZ 0.00572 -0.03328 0.06024 -0.05156 -0.01033 27 4XX 0.00197 -0.00391 0.00460 -0.00268 -0.00489 28 4YY 0.00121 -0.00332 0.00045 -0.01327 -0.00352 29 4ZZ -0.00362 0.00683 -0.00425 0.00905 -0.00331 30 4XY 0.00128 -0.00250 -0.00553 0.00056 -0.00434 31 4XZ 0.00125 -0.00243 -0.00985 -0.00317 -0.00244 32 4YZ -0.00482 0.00896 -0.00406 -0.00230 0.00890 33 4 C 1S -0.00341 0.00799 -0.00013 0.01144 0.00945 34 2S 0.00805 -0.01931 -0.00050 -0.02691 -0.03038 35 2PX 0.00518 -0.01249 -0.02109 -0.00683 -0.01521 36 2PY -0.01241 0.03302 0.00143 0.03368 0.03576 37 2PZ -0.00307 0.00919 -0.00883 0.00518 0.01473 38 3S -0.00219 -0.01801 0.00515 -0.08498 0.04253 39 3PX -0.00079 -0.00485 -0.02906 0.00006 0.00316 40 3PY -0.00504 0.01555 -0.01319 0.04883 -0.01169 41 3PZ 0.00764 -0.00396 -0.01655 -0.00309 -0.04323 42 4XX -0.00014 0.00036 -0.00090 0.00028 -0.00089 43 4YY -0.00101 0.00208 -0.00238 0.00429 0.00262 44 4ZZ -0.00001 -0.00008 0.00204 -0.00059 0.00258 45 4XY 0.00018 -0.00030 -0.00905 0.00091 -0.00719 46 4XZ 0.00027 -0.00062 0.00203 -0.00086 -0.00004 47 4YZ -0.00211 0.00444 -0.00466 0.00633 0.00605 48 5 C 1S -0.00459 0.00658 -0.00371 0.01012 -0.00313 49 2S 0.00658 -0.01954 0.00845 -0.02795 0.01042 50 2PX -0.00371 0.00845 -0.10395 0.02504 -0.03148 51 2PY -0.01012 0.02795 -0.02503 0.03608 -0.01684 52 2PZ -0.00313 0.01041 -0.03145 0.01682 -0.05690 53 3S 0.02759 -0.02935 0.01389 -0.03317 -0.02655 54 3PX -0.00343 0.00831 -0.09452 0.02861 -0.04064 55 3PY -0.01020 0.00626 -0.00785 -0.01048 0.02200 56 3PZ -0.00252 0.00977 -0.02865 0.01663 -0.04662 57 4XX -0.00044 -0.00028 0.00117 -0.00089 0.00130 58 4YY -0.00079 0.00055 -0.00141 0.00117 -0.00177 59 4ZZ -0.00044 -0.00001 -0.00073 -0.00036 0.00002 60 4XY -0.00018 0.00039 -0.00017 0.00082 -0.00109 61 4XZ -0.00002 -0.00047 -0.00135 -0.00009 -0.00096 62 4YZ -0.00037 0.00055 -0.00098 0.00066 0.00217 63 6 H 1S -0.00248 0.00754 -0.00733 0.00905 -0.00837 64 2S -0.00361 0.01354 -0.02064 0.02462 -0.02720 65 7 C 1S 0.01244 -0.02357 -0.03607 -0.02997 0.04416 66 2S -0.02396 0.03949 0.07421 0.05499 -0.09016 67 2PX 0.04791 -0.10349 -0.10583 -0.09322 0.15611 68 2PY 0.02374 -0.04946 -0.08842 -0.03183 0.07088 69 2PZ -0.04592 0.09406 0.13907 0.08288 -0.13093 70 3S 0.00574 0.02216 0.05717 0.11777 -0.11982 71 3PX 0.00940 -0.03227 -0.05671 -0.04711 0.07741 72 3PY 0.00508 -0.00883 -0.04981 0.00333 0.03348 73 3PZ -0.00844 0.03021 0.07259 0.04274 -0.05938 74 4XX -0.00124 0.00156 -0.00791 0.00281 -0.00508 75 4YY 0.00066 -0.00218 -0.00160 -0.00988 0.00164 76 4ZZ -0.00153 0.00225 0.00636 0.00273 0.00848 77 4XY -0.00307 0.00569 0.00321 -0.00244 -0.00650 78 4XZ 0.00456 -0.00898 -0.00380 -0.00623 0.00419 79 4YZ 0.00296 -0.00534 -0.00633 0.00254 0.00393 80 8 H 1S 0.00836 -0.01923 -0.00782 -0.00215 0.03479 81 2S 0.01324 -0.02578 0.00585 -0.01063 0.08285 82 9 H 1S 0.00784 -0.02317 -0.02370 -0.00466 0.01466 83 2S 0.01198 -0.02844 -0.06285 -0.00792 0.01757 84 10 C 1S -0.00188 0.00452 0.00258 0.00947 -0.00507 85 2S 0.00482 -0.00915 -0.01152 -0.01815 0.01180 86 2PX -0.00233 0.01074 0.01516 0.00543 -0.01074 87 2PY -0.01008 0.02605 0.02638 0.03533 -0.01528 88 2PZ 0.00332 -0.00980 -0.00896 -0.00624 0.01170 89 3S -0.00249 -0.01275 0.02496 -0.07999 0.03944 90 3PX 0.00056 0.00525 0.01175 0.00077 -0.01383 91 3PY -0.00694 0.02183 0.01115 0.05357 -0.01823 92 3PZ -0.00007 -0.00678 -0.00009 -0.00807 0.01469 93 4XX 0.00016 -0.00041 0.00365 -0.00128 0.00196 94 4YY -0.00049 0.00081 -0.00065 0.00189 -0.00247 95 4ZZ -0.00026 0.00065 -0.00200 0.00081 -0.00116 96 4XY -0.00116 0.00266 0.00330 0.00360 -0.00442 97 4XZ -0.00026 0.00086 0.00015 0.00083 -0.00124 98 4YZ 0.00106 -0.00215 -0.00485 -0.00279 0.00362 99 11 H 1S -0.00412 0.01081 0.00464 0.01089 -0.01587 100 2S -0.00540 0.01200 0.00029 0.02097 -0.02861 101 12 H 1S -0.00199 0.00840 0.02438 0.00437 -0.00382 102 2S -0.00265 0.00791 0.03233 0.01230 -0.00477 103 13 H 1S 0.01303 -0.02811 0.00994 -0.00382 -0.04387 104 2S 0.01856 -0.03297 0.02491 0.00035 -0.09600 105 14 H 1S -0.00745 0.01733 0.00072 0.01537 0.03355 106 2S -0.01207 0.02472 0.00396 0.03066 0.06994 107 15 C 1S 0.00027 0.00024 0.00298 -0.00030 0.00114 108 2S -0.00037 -0.00033 -0.00788 0.00138 -0.00187 109 2PX -0.00136 0.00248 -0.01145 0.00154 -0.00334 110 2PY 0.00231 -0.00451 0.02134 -0.00326 0.00770 111 2PZ -0.00019 0.00112 0.00274 -0.00073 0.00114 112 3S -0.00011 -0.00143 -0.01460 0.00082 -0.00542 113 3PX -0.00091 0.00222 -0.00299 0.00133 -0.00394 114 3PY 0.00177 -0.00298 0.02404 -0.00635 0.01166 115 3PZ 0.00031 -0.00114 0.01038 -0.00087 0.00566 116 4XX 0.00038 -0.00037 0.00278 -0.00051 0.00110 117 4YY -0.00008 0.00011 -0.00156 0.00022 -0.00039 118 4ZZ -0.00012 0.00031 -0.00053 0.00017 -0.00010 119 4XY -0.00018 0.00052 -0.00176 0.00062 -0.00084 120 4XZ 0.00032 -0.00043 0.00163 -0.00015 0.00077 121 4YZ -0.00046 0.00087 -0.00279 0.00053 -0.00119 122 16 H 1S 0.00153 -0.00249 0.01279 -0.00197 0.00486 123 2S 0.00193 -0.00161 0.02778 -0.00339 0.00985 124 17 H 1S -0.00090 0.00132 -0.00531 0.00104 -0.00239 125 2S -0.00194 0.00386 -0.01246 0.00334 -0.00851 126 18 O 1S -0.00086 0.00337 -0.01007 0.00120 -0.00238 127 2S 0.00268 -0.00669 0.02196 -0.00203 0.00742 128 2PX 0.00889 -0.01756 0.06627 -0.01290 0.02472 129 2PY -0.00038 -0.00094 0.00085 -0.00425 0.00146 130 2PZ 0.00866 -0.01316 0.06209 -0.01558 0.02921 131 3S 0.00061 -0.01746 0.05591 -0.00874 0.00524 132 3PX 0.00484 -0.01409 0.05225 -0.01129 0.01698 133 3PY 0.00011 -0.00345 0.00651 -0.00475 0.00072 134 3PZ 0.00749 -0.00983 0.05297 -0.01507 0.02888 135 4XX -0.00003 0.00044 -0.00442 0.00134 -0.00168 136 4YY 0.00025 0.00059 0.00046 -0.00067 0.00094 137 4ZZ 0.00030 0.00092 0.00040 0.00037 0.00115 138 4XY 0.00038 -0.00095 0.00295 -0.00044 0.00067 139 4XZ -0.00027 0.00084 -0.00236 0.00032 -0.00077 140 4YZ 0.00036 -0.00061 0.00133 0.00013 0.00079 141 19 O 1S 0.00002 -0.00146 0.00291 -0.00133 0.00101 142 2S -0.00038 0.00284 -0.00860 0.00304 -0.00527 143 2PX -0.00122 0.00717 -0.00221 0.00518 -0.00201 144 2PY 0.00050 -0.00170 0.00768 -0.00657 0.00397 145 2PZ -0.00102 0.00620 0.00801 -0.00389 0.00418 146 3S 0.00101 0.00705 -0.01490 0.00945 0.00559 147 3PX -0.00035 0.00720 0.00159 0.00442 0.00313 148 3PY 0.00003 -0.00141 0.00584 -0.00675 0.00124 149 3PZ -0.00184 0.00706 0.00302 -0.00182 -0.00072 150 4XX 0.00036 -0.00081 0.00128 -0.00060 0.00032 151 4YY -0.00018 -0.00013 -0.00076 -0.00003 -0.00104 152 4ZZ -0.00033 0.00024 -0.00126 0.00029 -0.00124 153 4XY -0.00006 -0.00026 -0.00034 0.00010 -0.00031 154 4XZ 0.00003 -0.00020 0.00061 -0.00015 0.00021 155 4YZ 0.00003 -0.00005 0.00071 -0.00019 0.00044 156 20 C 1S -0.00087 0.00340 -0.00345 0.00462 -0.00223 157 2S 0.00284 -0.00361 0.00871 -0.00685 0.00600 158 2PX 0.00614 -0.01796 0.00240 -0.00664 0.00500 159 2PY -0.00131 0.00281 -0.01762 0.01472 -0.00876 160 2PZ 0.00598 -0.01530 0.01207 -0.00694 0.00835 161 3S -0.00273 -0.01789 0.00113 -0.04083 -0.00820 162 3PX 0.00469 -0.01285 0.00854 -0.00807 0.02081 163 3PY 0.00257 0.00144 0.01041 0.01209 0.01393 164 3PZ 0.00230 -0.01589 0.00855 -0.00736 -0.00722 165 4XX -0.00010 0.00008 0.00067 0.00035 0.00020 166 4YY 0.00014 -0.00011 -0.00040 -0.00009 -0.00049 167 4ZZ -0.00016 0.00093 0.00007 0.00083 -0.00005 168 4XY 0.00029 -0.00009 0.00546 -0.00217 0.00308 169 4XZ 0.00012 -0.00031 0.00234 -0.00092 0.00171 170 4YZ 0.00042 -0.00030 0.00522 -0.00158 0.00311 171 21 H 1S -0.00232 0.00538 -0.01953 0.00855 -0.01188 172 2S -0.00405 0.00722 -0.03566 0.01618 -0.03081 173 22 C 1S -0.00178 0.00203 0.01014 -0.00432 0.00361 174 2S 0.00088 -0.01176 -0.01512 0.00318 -0.00712 175 2PX -0.00337 0.00217 -0.09617 0.03273 -0.05345 176 2PY -0.00036 0.00341 0.02837 -0.01781 0.01151 177 2PZ -0.00708 0.00896 -0.08499 0.02216 -0.05581 178 3S 0.01627 -0.00059 -0.03822 0.03809 0.00095 179 3PX 0.00364 -0.00783 -0.05824 0.02307 -0.04996 180 3PY 0.00003 0.00570 0.03775 0.00623 0.02708 181 3PZ 0.00155 0.00701 -0.05985 0.01613 -0.01995 182 4XX -0.00145 0.00260 -0.00449 0.00217 -0.00488 183 4YY -0.00025 -0.00060 0.00146 -0.00225 0.00099 184 4ZZ -0.00002 -0.00077 0.00198 -0.00006 0.00252 185 4XY 0.00060 -0.00158 0.00189 0.00082 0.00154 186 4XZ -0.00108 0.00262 -0.00601 0.00199 -0.00294 187 4YZ 0.00072 -0.00176 0.00142 0.00062 0.00120 188 23 H 1S 0.00589 -0.01361 0.02038 -0.00124 0.02040 189 2S 0.00655 -0.01226 0.04792 -0.01064 0.04126 6 7 8 9 10 6 3S 0.29354 7 3PX -0.03134 0.13458 8 3PY 0.00441 -0.02086 0.05435 9 3PZ -0.02128 0.05105 -0.00139 0.08689 10 4XX -0.01007 -0.00215 0.00209 -0.00293 0.00127 11 4YY 0.00408 -0.00070 -0.00642 -0.00124 -0.00040 12 4ZZ -0.00795 0.00300 0.00273 0.00383 0.00022 13 4XY 0.00191 0.00336 -0.00167 0.00001 -0.00012 14 4XZ -0.00466 0.00247 -0.00207 0.00273 -0.00009 15 4YZ 0.00247 -0.00016 0.00083 0.00367 -0.00033 16 2 H 1S 0.11157 -0.00249 -0.08502 -0.01079 -0.00811 17 2S 0.03261 0.00815 -0.07297 0.00334 -0.00547 18 3 C 1S -0.01204 -0.00123 -0.01123 -0.01450 0.00275 19 2S 0.03990 0.00105 0.02913 0.03845 -0.00570 20 2PX 0.00231 0.13404 -0.01795 0.08769 -0.00647 21 2PY -0.05281 -0.00031 -0.00612 -0.07192 0.00277 22 2PZ -0.16227 0.05751 -0.06278 -0.04939 0.00709 23 3S -0.02058 -0.00534 0.01666 0.00407 -0.00163 24 3PX -0.01950 0.08766 -0.01809 0.04372 -0.00327 25 3PY -0.00713 -0.01720 0.00191 -0.04173 0.00219 26 3PZ -0.03123 0.03953 -0.01565 0.00714 0.00056 27 4XX -0.00338 0.00206 -0.00127 -0.00047 0.00031 28 4YY -0.00244 0.00142 -0.00390 -0.00119 -0.00012 29 4ZZ 0.00650 -0.00442 0.00289 -0.00262 0.00007 30 4XY -0.00289 -0.00489 -0.00013 -0.00337 0.00022 31 4XZ 0.00010 -0.00561 0.00002 -0.00236 0.00014 32 4YZ 0.01073 -0.00132 -0.00060 0.00332 -0.00052 33 4 C 1S 0.00707 -0.00155 0.00344 0.00614 0.00018 34 2S -0.01923 0.00071 -0.00954 -0.01691 -0.00032 35 2PX -0.03008 -0.03302 -0.01633 -0.02827 0.00004 36 2PY 0.02492 -0.01268 -0.00508 0.02794 0.00146 37 2PZ 0.04787 -0.01349 0.00177 0.01867 0.00054 38 3S -0.00699 0.02002 -0.02323 0.02045 -0.00182 39 3PX -0.00548 -0.02961 -0.00541 -0.01332 0.00032 40 3PY 0.01195 -0.02142 0.00733 -0.00761 0.00178 41 3PZ 0.00647 -0.02113 -0.00345 -0.02030 0.00101 42 4XX 0.00071 -0.00118 -0.00002 -0.00014 0.00010 43 4YY 0.00177 -0.00133 0.00120 -0.00025 -0.00014 44 4ZZ 0.00061 0.00192 0.00061 0.00243 0.00001 45 4XY -0.00034 -0.00702 0.00063 -0.00475 0.00025 46 4XZ -0.00094 0.00233 -0.00008 -0.00025 -0.00002 47 4YZ 0.00699 -0.00236 0.00322 0.00245 -0.00016 48 5 C 1S 0.02760 -0.00343 0.01020 -0.00253 -0.00044 49 2S -0.02935 0.00831 -0.00626 0.00977 -0.00028 50 2PX 0.01386 -0.09452 0.00784 -0.02867 0.00117 51 2PY 0.03315 -0.02861 -0.01048 -0.01664 0.00089 52 2PZ -0.02658 -0.04063 -0.02201 -0.04661 0.00130 53 3S -0.04354 0.01188 -0.00697 -0.00802 0.00016 54 3PX 0.01186 -0.08214 0.00689 -0.03537 0.00162 55 3PY 0.00696 -0.00690 -0.01224 0.00961 -0.00008 56 3PZ -0.00804 -0.03536 -0.00961 -0.03040 0.00069 57 4XX 0.00016 0.00162 0.00008 0.00069 0.00004 58 4YY 0.00059 -0.00113 -0.00026 -0.00130 -0.00005 59 4ZZ 0.00039 -0.00100 -0.00042 0.00006 0.00011 60 4XY 0.00050 0.00039 0.00061 -0.00089 0.00008 61 4XZ -0.00045 -0.00136 -0.00046 -0.00148 0.00005 62 4YZ 0.00199 -0.00057 0.00084 0.00190 -0.00002 63 6 H 1S 0.00683 -0.00886 -0.00887 -0.00707 0.00003 64 2S 0.01579 -0.02052 -0.00300 -0.01989 0.00000 65 7 C 1S 0.00108 -0.00169 -0.00483 0.00524 -0.00217 66 2S 0.01380 0.01260 0.01501 -0.01806 0.00325 67 2PX -0.06881 -0.04390 -0.00852 0.05918 0.00835 68 2PY -0.03173 -0.03956 -0.01130 0.02975 -0.00373 69 2PZ 0.09340 0.03898 0.01734 -0.04187 0.00582 70 3S -0.00960 -0.01345 0.02718 -0.03146 0.00542 71 3PX -0.01393 -0.02375 -0.00356 0.02816 0.00302 72 3PY -0.00117 -0.02540 -0.00174 0.00868 -0.00205 73 3PZ 0.02438 0.02247 0.00470 -0.01694 0.00314 74 4XX 0.00363 -0.00668 0.00209 -0.00403 0.00072 75 4YY -0.00155 0.00045 -0.00350 0.00122 -0.00030 76 4ZZ -0.00028 0.00567 0.00006 0.00431 -0.00057 77 4XY 0.00384 0.00178 -0.00226 -0.00329 -0.00043 78 4XZ -0.00794 -0.00103 -0.00120 0.00202 0.00031 79 4YZ -0.00518 -0.00284 0.00179 0.00106 -0.00007 80 8 H 1S -0.03973 0.00861 0.00046 0.01725 -0.00315 81 2S -0.04434 0.02827 -0.00503 0.03714 -0.00458 82 9 H 1S -0.01004 -0.02696 0.01210 0.00690 0.00852 83 2S -0.00441 -0.04470 0.01397 -0.00203 0.00744 84 10 C 1S 0.00063 0.00005 0.00297 -0.00497 0.00045 85 2S -0.00690 -0.00390 -0.00873 0.00965 -0.00095 86 2PX -0.01493 0.01466 -0.02170 -0.02705 0.00047 87 2PY 0.02630 0.01498 0.01261 -0.01785 0.00244 88 2PZ -0.01128 -0.00689 0.01257 0.01018 -0.00109 89 3S -0.00944 0.02905 -0.02680 0.03637 -0.00264 90 3PX -0.01044 0.00963 -0.01197 -0.01673 -0.00002 91 3PY 0.01953 0.00004 0.01613 -0.01327 0.00159 92 3PZ -0.00763 -0.00019 0.00304 0.01047 -0.00061 93 4XX -0.00068 0.00402 0.00000 0.00058 -0.00003 94 4YY 0.00049 -0.00173 0.00037 -0.00042 0.00006 95 4ZZ 0.00034 -0.00215 -0.00033 -0.00125 0.00010 96 4XY 0.00074 0.00167 -0.00002 -0.00246 -0.00019 97 4XZ 0.00067 0.00002 -0.00076 -0.00127 0.00006 98 4YZ -0.00238 -0.00205 -0.00053 0.00114 -0.00022 99 11 H 1S 0.01433 -0.00149 -0.00440 -0.00934 0.00148 100 2S 0.01286 -0.01141 -0.00185 -0.01853 0.00239 101 12 H 1S -0.00713 0.02215 -0.00996 -0.01260 -0.00032 102 2S -0.00383 0.02883 -0.00251 -0.01211 -0.00043 103 13 H 1S -0.05137 -0.00536 -0.00707 -0.01815 0.00274 104 2S -0.05570 -0.00627 -0.00968 -0.03605 0.00426 105 14 H 1S 0.03976 0.00069 0.00619 0.02891 -0.00008 106 2S 0.04600 0.00681 0.01435 0.04555 -0.00094 107 15 C 1S -0.00368 0.00193 -0.00126 0.00180 0.00012 108 2S 0.00582 -0.00377 0.00123 -0.00621 -0.00003 109 2PX 0.01153 -0.00372 0.00220 -0.01195 -0.00057 110 2PY -0.01393 0.01393 0.00029 0.01123 0.00046 111 2PZ 0.00543 0.00371 0.00570 0.00116 -0.00027 112 3S 0.00443 -0.00691 0.00086 -0.00892 0.00036 113 3PX 0.00018 -0.00163 -0.00249 -0.00282 -0.00001 114 3PY -0.00332 0.01833 -0.00133 0.01094 -0.00026 115 3PZ -0.00744 0.00652 -0.00362 0.00588 0.00012 116 4XX -0.00272 0.00165 -0.00214 0.00123 0.00011 117 4YY 0.00080 -0.00111 0.00083 -0.00030 -0.00008 118 4ZZ 0.00178 -0.00018 0.00125 -0.00035 -0.00006 119 4XY -0.00033 -0.00147 0.00048 -0.00065 0.00003 120 4XZ -0.00332 0.00067 -0.00188 0.00154 0.00013 121 4YZ 0.00359 -0.00202 0.00136 -0.00160 -0.00013 122 16 H 1S -0.01619 0.00529 -0.01053 0.00920 0.00061 123 2S -0.02884 0.01287 -0.01947 0.01837 0.00067 124 17 H 1S 0.01209 -0.00158 0.00876 -0.00402 -0.00031 125 2S 0.02084 -0.00650 0.01473 -0.00777 -0.00056 126 18 O 1S 0.00144 -0.00263 -0.00207 -0.00641 0.00006 127 2S 0.00391 0.00682 0.00694 0.01294 -0.00007 128 2PX -0.04868 0.04550 -0.02805 0.03116 0.00328 129 2PY 0.02109 0.01180 -0.00720 -0.01288 -0.00016 130 2PZ -0.09211 0.03823 -0.05302 0.04299 0.00251 131 3S -0.02043 0.02385 0.00111 0.02508 -0.00018 132 3PX -0.04105 0.03455 -0.02403 0.02365 0.00191 133 3PY 0.00960 0.01157 -0.00614 -0.00743 0.00012 134 3PZ -0.06529 0.03392 -0.03854 0.03639 0.00158 135 4XX 0.00033 -0.00300 0.00034 -0.00159 0.00023 136 4YY 0.00178 0.00115 -0.00060 -0.00051 -0.00007 137 4ZZ 0.00200 0.00059 0.00102 0.00014 -0.00017 138 4XY -0.00204 0.00209 -0.00096 0.00127 0.00014 139 4XZ 0.00053 -0.00173 0.00002 -0.00067 -0.00003 140 4YZ -0.00375 0.00076 -0.00165 0.00120 0.00017 141 19 O 1S 0.00457 0.00208 0.00260 0.00092 -0.00012 142 2S -0.01157 -0.00614 -0.00614 -0.00469 0.00034 143 2PX -0.01282 -0.00674 -0.01518 -0.00522 0.00028 144 2PY 0.00840 0.00804 -0.00076 0.00885 -0.00028 145 2PZ -0.00223 -0.00039 -0.01151 0.00887 -0.00064 146 3S -0.00785 -0.01130 -0.00441 0.00201 -0.00003 147 3PX -0.00782 -0.00336 -0.01145 0.00046 -0.00008 148 3PY 0.00526 0.00638 -0.00116 0.00584 -0.00023 149 3PZ -0.00102 -0.00407 -0.00955 0.00421 -0.00059 150 4XX -0.00078 0.00132 -0.00004 0.00027 0.00006 151 4YY -0.00018 -0.00066 -0.00002 -0.00119 0.00002 152 4ZZ 0.00069 -0.00124 0.00035 -0.00071 -0.00001 153 4XY 0.00056 -0.00016 0.00050 -0.00023 0.00001 154 4XZ -0.00010 0.00064 0.00005 0.00038 0.00001 155 4YZ -0.00019 0.00054 0.00017 0.00034 -0.00004 156 20 C 1S -0.00191 -0.00291 -0.00120 -0.00259 0.00024 157 2S -0.00263 0.00729 -0.00026 0.00498 -0.00030 158 2PX 0.00497 0.01485 0.01266 -0.00068 0.00127 159 2PY 0.00301 -0.01430 -0.00282 -0.01855 0.00119 160 2PZ -0.00919 0.02574 0.00904 -0.00178 0.00139 161 3S -0.00973 0.00298 -0.00289 -0.00039 0.00013 162 3PX 0.00119 0.01712 0.00774 0.00678 0.00033 163 3PY 0.00634 0.01235 0.00361 0.00139 -0.00014 164 3PZ -0.00801 0.01410 0.00453 -0.00698 0.00142 165 4XX 0.00043 0.00098 0.00086 -0.00015 -0.00003 166 4YY 0.00088 -0.00024 0.00030 -0.00009 0.00002 167 4ZZ -0.00051 -0.00054 -0.00100 -0.00011 0.00000 168 4XY 0.00001 0.00373 -0.00080 0.00275 -0.00022 169 4XZ 0.00077 0.00234 0.00078 0.00178 -0.00009 170 4YZ -0.00202 0.00404 -0.00121 0.00259 -0.00017 171 21 H 1S 0.00796 -0.02139 -0.00249 -0.01045 0.00033 172 2S 0.00730 -0.03646 -0.00298 -0.02163 0.00129 173 22 C 1S 0.00644 -0.00004 -0.00140 0.00539 -0.00117 174 2S -0.00116 -0.00216 0.00541 -0.00889 0.00202 175 2PX -0.00328 -0.06339 0.00957 -0.04567 0.00413 176 2PY 0.00310 0.01664 0.00036 0.02344 -0.00259 177 2PZ 0.03656 -0.06052 0.02168 -0.04286 0.00356 178 3S 0.01384 -0.01592 0.01741 -0.01386 0.00247 179 3PX -0.00397 -0.04196 0.00784 -0.03718 0.00353 180 3PY 0.00071 0.02789 -0.00033 0.02218 -0.00196 181 3PZ 0.01977 -0.03871 0.01251 -0.02313 0.00187 182 4XX 0.00638 -0.00377 0.00275 -0.00391 -0.00016 183 4YY -0.00161 0.00109 -0.00074 0.00119 -0.00007 184 4ZZ -0.00388 0.00145 -0.00224 0.00186 0.00014 185 4XY 0.00038 0.00156 0.00189 0.00098 0.00005 186 4XZ 0.00235 -0.00458 0.00115 -0.00211 -0.00007 187 4YZ -0.00168 0.00232 0.00026 -0.00021 0.00008 188 23 H 1S -0.02748 0.02254 -0.01069 0.00693 0.00073 189 2S -0.03276 0.04294 -0.01626 0.02357 -0.00068 11 12 13 14 15 11 4YY 0.00185 12 4ZZ -0.00083 0.00134 13 4XY 0.00016 -0.00014 0.00038 14 4XZ 0.00034 0.00007 0.00002 0.00090 15 4YZ 0.00008 0.00006 -0.00024 0.00012 0.00071 16 2 H 1S 0.01662 -0.01016 0.00237 0.00185 0.00063 17 2S 0.01575 -0.00812 0.00162 0.00344 0.00082 18 3 C 1S 0.00161 -0.00434 0.00115 0.00133 -0.00435 19 2S -0.00337 0.00759 -0.00233 -0.00236 0.00871 20 2PX -0.00018 0.00511 0.00459 0.01199 0.00393 21 2PY 0.01232 -0.00900 -0.00024 0.00174 0.00304 22 2PZ 0.00173 0.00395 0.00387 0.00221 -0.00980 23 3S -0.00546 0.00805 -0.00182 -0.00125 0.00542 24 3PX -0.00019 0.00416 0.00308 0.00835 0.00080 25 3PY 0.00297 -0.00397 0.00027 -0.00080 -0.00012 26 3PZ 0.00071 0.00238 0.00168 0.00240 -0.00183 27 4XX -0.00004 -0.00013 0.00014 0.00008 -0.00041 28 4YY 0.00096 -0.00047 0.00005 0.00026 0.00008 29 4ZZ -0.00069 0.00016 -0.00003 -0.00040 -0.00031 30 4XY -0.00013 0.00017 0.00001 0.00009 -0.00014 31 4XZ 0.00045 -0.00046 -0.00021 0.00017 0.00007 32 4YZ 0.00038 -0.00038 0.00005 0.00030 0.00039 33 4 C 1S -0.00185 0.00103 0.00017 -0.00043 -0.00123 34 2S 0.00428 -0.00218 -0.00048 0.00068 0.00226 35 2PX -0.00018 0.00229 0.00265 0.00707 0.00037 36 2PY -0.00989 0.00349 0.00132 -0.00076 -0.00717 37 2PZ -0.00142 0.00131 0.00153 0.00333 -0.00061 38 3S 0.00642 -0.00234 -0.00039 0.00340 0.00410 39 3PX -0.00066 0.00170 0.00147 0.00530 0.00031 40 3PY -0.00506 0.00134 0.00021 -0.00078 -0.00249 41 3PZ -0.00003 -0.00003 0.00093 0.00191 -0.00173 42 4XX -0.00018 0.00002 0.00005 -0.00005 -0.00019 43 4YY -0.00003 0.00017 -0.00007 -0.00008 0.00038 44 4ZZ -0.00025 0.00009 -0.00001 0.00001 -0.00028 45 4XY 0.00002 -0.00023 -0.00017 -0.00047 -0.00009 46 4XZ 0.00012 0.00001 -0.00005 0.00007 0.00005 47 4YZ -0.00015 -0.00012 -0.00015 -0.00009 0.00029 48 5 C 1S -0.00079 -0.00044 0.00018 -0.00002 0.00037 49 2S 0.00055 -0.00001 -0.00039 -0.00047 -0.00055 50 2PX -0.00141 -0.00073 0.00017 -0.00135 0.00099 51 2PY -0.00117 0.00036 0.00082 0.00009 0.00066 52 2PZ -0.00177 0.00002 0.00109 -0.00096 -0.00217 53 3S 0.00058 0.00039 -0.00049 -0.00045 -0.00199 54 3PX -0.00113 -0.00100 -0.00039 -0.00136 0.00057 55 3PY 0.00026 0.00042 0.00061 0.00046 0.00084 56 3PZ -0.00130 0.00006 0.00089 -0.00148 -0.00190 57 4XX -0.00005 0.00011 -0.00008 0.00005 0.00002 58 4YY 0.00037 -0.00018 0.00010 0.00001 0.00011 59 4ZZ -0.00018 0.00007 0.00000 0.00011 -0.00007 60 4XY -0.00010 0.00000 -0.00018 -0.00011 0.00008 61 4XZ 0.00001 0.00011 0.00011 0.00039 -0.00003 62 4YZ -0.00011 0.00007 0.00008 0.00003 -0.00021 63 6 H 1S 0.00087 -0.00035 0.00061 0.00011 0.00036 64 2S 0.00156 -0.00131 0.00078 -0.00002 0.00046 65 7 C 1S 0.00156 -0.00143 -0.00238 0.00437 0.00280 66 2S -0.00345 0.00169 0.00462 -0.00809 -0.00538 67 2PX 0.00282 -0.00375 -0.00337 0.00315 0.00632 68 2PY 0.00944 -0.00316 0.00344 0.00565 -0.00256 69 2PZ -0.00290 -0.00993 0.00553 -0.00345 -0.00441 70 3S -0.00724 0.00263 0.00421 -0.01029 -0.00641 71 3PX 0.00228 -0.00258 -0.00160 0.00109 0.00361 72 3PY 0.00365 -0.00115 0.00156 0.00311 -0.00078 73 3PZ -0.00214 -0.00367 0.00259 -0.00117 -0.00221 74 4XX -0.00025 -0.00050 -0.00023 -0.00024 0.00007 75 4YY 0.00084 -0.00035 0.00017 0.00032 -0.00012 76 4ZZ -0.00041 0.00080 -0.00011 0.00005 0.00032 77 4XY 0.00024 -0.00003 0.00014 -0.00001 -0.00019 78 4XZ 0.00014 0.00018 -0.00017 0.00018 0.00010 79 4YZ -0.00018 0.00051 -0.00025 -0.00001 0.00011 80 8 H 1S -0.00269 0.00875 -0.00196 -0.00197 0.00112 81 2S -0.00207 0.00871 -0.00230 0.00141 0.00288 82 9 H 1S -0.00238 -0.00292 -0.00078 -0.00297 0.00156 83 2S -0.00166 -0.00322 -0.00206 -0.00037 0.00201 84 10 C 1S -0.00142 0.00046 -0.00079 -0.00011 0.00080 85 2S 0.00319 -0.00115 0.00142 0.00021 -0.00154 86 2PX -0.00069 0.00134 -0.00048 0.00108 0.00075 87 2PY -0.00808 0.00239 -0.00547 -0.00207 0.00493 88 2PZ 0.00085 -0.00022 0.00059 -0.00078 -0.00059 89 3S 0.00575 -0.00201 0.00198 0.00035 -0.00156 90 3PX 0.00023 0.00032 -0.00015 0.00028 0.00036 91 3PY -0.00556 0.00155 -0.00250 -0.00257 0.00196 92 3PZ 0.00032 0.00032 0.00042 -0.00025 -0.00007 93 4XX -0.00010 0.00014 -0.00020 0.00013 0.00011 94 4YY 0.00009 -0.00005 0.00026 -0.00024 -0.00023 95 4ZZ -0.00023 0.00001 -0.00012 -0.00004 0.00014 96 4XY -0.00017 0.00019 0.00005 -0.00006 -0.00017 97 4XZ -0.00006 0.00004 -0.00001 0.00006 0.00001 98 4YZ 0.00012 0.00025 -0.00011 0.00007 0.00011 99 11 H 1S -0.00152 -0.00049 -0.00075 -0.00039 0.00062 100 2S -0.00248 -0.00056 -0.00054 -0.00038 0.00067 101 12 H 1S -0.00102 0.00149 -0.00087 0.00039 0.00054 102 2S -0.00202 0.00252 -0.00114 0.00119 0.00035 103 13 H 1S -0.00556 0.00659 0.00010 -0.00402 -0.00406 104 2S -0.00527 0.00408 0.00095 -0.00382 -0.00629 105 14 H 1S -0.00253 0.00052 0.00010 0.00007 -0.00104 106 2S -0.00367 0.00154 0.00001 0.00002 -0.00036 107 15 C 1S 0.00016 0.00000 0.00009 -0.00028 0.00002 108 2S -0.00029 0.00021 -0.00009 0.00103 -0.00011 109 2PX 0.00007 0.00019 -0.00001 0.00039 -0.00014 110 2PY -0.00011 0.00036 0.00032 0.00031 0.00006 111 2PZ 0.00020 0.00013 0.00026 -0.00035 0.00013 112 3S -0.00018 0.00015 -0.00023 0.00132 -0.00028 113 3PX 0.00014 -0.00032 -0.00005 -0.00112 -0.00004 114 3PY 0.00009 0.00034 0.00020 0.00033 0.00009 115 3PZ 0.00009 0.00010 0.00030 -0.00019 0.00027 116 4XX 0.00000 -0.00001 0.00007 -0.00008 0.00004 117 4YY 0.00002 0.00000 -0.00007 0.00004 -0.00001 118 4ZZ 0.00000 -0.00003 0.00001 -0.00008 0.00002 119 4XY 0.00001 -0.00002 0.00002 -0.00005 0.00001 120 4XZ -0.00001 0.00001 0.00000 0.00002 0.00003 121 4YZ 0.00004 -0.00006 0.00000 -0.00017 0.00001 122 16 H 1S -0.00012 -0.00010 0.00014 -0.00018 0.00016 123 2S 0.00015 -0.00040 0.00043 -0.00174 0.00049 124 17 H 1S -0.00002 0.00003 0.00004 0.00001 -0.00002 125 2S -0.00005 -0.00026 -0.00022 -0.00094 -0.00021 126 18 O 1S 0.00031 0.00003 -0.00009 -0.00002 -0.00011 127 2S -0.00072 -0.00014 0.00028 0.00003 0.00026 128 2PX -0.00077 0.00034 0.00102 0.00068 0.00025 129 2PY 0.00000 0.00011 -0.00006 0.00041 -0.00032 130 2PZ 0.00015 0.00078 0.00019 0.00165 0.00033 131 3S -0.00078 0.00104 0.00071 0.00046 -0.00033 132 3PX -0.00033 0.00043 0.00084 0.00008 0.00012 133 3PY -0.00010 0.00035 0.00010 0.00087 -0.00035 134 3PZ 0.00028 0.00031 0.00031 0.00070 0.00054 135 4XX -0.00008 -0.00007 -0.00009 0.00016 -0.00002 136 4YY 0.00004 -0.00002 0.00001 0.00008 0.00002 137 4ZZ 0.00001 -0.00003 0.00003 -0.00015 0.00008 138 4XY -0.00002 0.00001 0.00002 -0.00003 -0.00001 139 4XZ 0.00005 -0.00005 -0.00005 -0.00011 0.00001 140 4YZ -0.00004 0.00006 -0.00001 0.00017 0.00001 141 19 O 1S -0.00012 -0.00010 -0.00009 0.00001 -0.00003 142 2S 0.00021 0.00019 0.00022 0.00001 -0.00002 143 2PX 0.00017 -0.00013 0.00113 -0.00181 0.00051 144 2PY 0.00052 -0.00023 -0.00053 -0.00036 -0.00004 145 2PZ 0.00104 -0.00054 0.00061 -0.00291 0.00067 146 3S 0.00004 0.00037 0.00019 0.00034 0.00034 147 3PX 0.00017 -0.00021 0.00088 -0.00170 0.00056 148 3PY 0.00054 -0.00038 -0.00043 -0.00067 -0.00006 149 3PZ 0.00085 -0.00068 0.00053 -0.00291 0.00055 150 4XX -0.00001 0.00007 -0.00002 0.00018 -0.00003 151 4YY -0.00001 0.00001 0.00003 0.00004 -0.00002 152 4ZZ 0.00000 -0.00008 -0.00001 -0.00017 0.00001 153 4XY -0.00003 0.00002 -0.00002 0.00010 -0.00002 154 4XZ 0.00000 -0.00001 -0.00003 0.00000 0.00000 155 4YZ -0.00001 0.00000 0.00000 0.00002 -0.00001 156 20 C 1S -0.00007 0.00001 0.00027 -0.00049 0.00025 157 2S 0.00036 0.00038 -0.00025 0.00107 -0.00040 158 2PX -0.00064 0.00194 -0.00122 0.00619 -0.00130 159 2PY -0.00103 0.00083 0.00074 0.00141 0.00016 160 2PZ -0.00063 0.00185 -0.00073 0.00555 -0.00105 161 3S 0.00170 0.00004 -0.00048 0.00208 -0.00116 162 3PX -0.00053 0.00198 -0.00048 0.00506 -0.00053 163 3PY -0.00098 0.00133 0.00017 0.00188 0.00013 164 3PZ -0.00051 0.00116 -0.00049 0.00352 -0.00100 165 4XX -0.00004 0.00004 0.00002 0.00011 -0.00003 166 4YY -0.00001 -0.00003 -0.00003 0.00004 -0.00003 167 4ZZ 0.00001 -0.00004 0.00007 -0.00023 0.00008 168 4XY 0.00012 -0.00002 0.00009 -0.00026 0.00010 169 4XZ 0.00006 -0.00003 -0.00008 -0.00006 0.00001 170 4YZ 0.00007 0.00005 0.00009 -0.00011 0.00008 171 21 H 1S -0.00020 -0.00034 0.00021 -0.00086 0.00012 172 2S -0.00042 -0.00109 0.00013 -0.00196 0.00006 173 22 C 1S 0.00008 -0.00041 0.00011 -0.00101 0.00033 174 2S -0.00132 0.00005 -0.00072 0.00281 -0.00076 175 2PX -0.00200 0.00061 -0.00214 0.00601 -0.00200 176 2PY 0.00199 -0.00069 -0.00057 -0.00293 -0.00008 177 2PZ -0.00090 -0.00119 -0.00182 0.00182 -0.00168 178 3S -0.00286 0.00019 -0.00121 0.00361 -0.00034 179 3PX -0.00204 0.00070 -0.00115 0.00414 -0.00204 180 3PY -0.00003 0.00085 0.00007 -0.00154 0.00065 181 3PZ -0.00072 -0.00039 -0.00128 0.00210 -0.00043 182 4XX 0.00001 -0.00010 0.00002 -0.00029 -0.00009 183 4YY 0.00015 0.00002 0.00001 0.00009 0.00000 184 4ZZ -0.00003 0.00004 0.00003 -0.00001 0.00010 185 4XY -0.00011 0.00014 -0.00001 0.00024 -0.00002 186 4XZ 0.00007 -0.00016 -0.00011 -0.00027 -0.00001 187 4YZ -0.00014 0.00021 -0.00003 0.00044 -0.00005 188 23 H 1S -0.00119 0.00145 0.00043 0.00289 0.00033 189 2S -0.00045 0.00205 0.00066 0.00206 0.00100 16 17 18 19 20 16 2 H 1S 0.21689 17 2S 0.17480 0.16312 18 3 C 1S 0.01202 0.01331 2.05282 19 2S -0.02505 -0.02557 -0.06255 0.32755 20 2PX 0.00096 0.00976 -0.00140 0.00251 0.35515 21 2PY 0.03530 0.07177 0.00096 0.00036 -0.00138 22 2PZ 0.02659 0.04539 -0.00131 -0.00543 -0.03125 23 3S -0.05395 -0.05132 -0.15830 0.24228 0.00291 24 3PX 0.00252 0.00957 0.00113 -0.00315 0.21933 25 3PY 0.00018 0.00649 0.00251 -0.01344 -0.02696 26 3PZ 0.01405 0.02119 -0.00982 0.03047 0.04208 27 4XX -0.00033 0.00003 -0.01240 -0.01304 0.00071 28 4YY 0.00812 0.00887 -0.01693 -0.00310 0.00128 29 4ZZ -0.00390 -0.00647 -0.01781 -0.00166 -0.00664 30 4XY -0.00110 -0.00127 -0.00134 0.00254 -0.00125 31 4XZ 0.00251 0.00294 0.00350 -0.00743 -0.00287 32 4YZ 0.00540 0.00315 0.00175 -0.00281 0.00873 33 4 C 1S -0.00834 -0.01169 0.01657 -0.03200 -0.00532 34 2S 0.01853 0.02553 -0.03200 0.05429 0.00510 35 2PX 0.00155 -0.00348 -0.00531 0.00507 0.15912 36 2PY -0.03521 -0.06912 0.07761 -0.16009 -0.00480 37 2PZ -0.00164 -0.01169 -0.00242 0.00891 0.06115 38 3S 0.05321 0.05940 -0.00528 0.03318 0.06257 39 3PX -0.00062 -0.00551 -0.00336 0.00531 0.10962 40 3PY -0.03275 -0.04660 0.01369 -0.04243 -0.01075 41 3PZ 0.00183 -0.00343 0.00238 -0.01063 0.02032 42 4XX -0.00046 -0.00112 0.00227 -0.00499 -0.00126 43 4YY -0.00128 -0.00111 -0.00698 0.01226 -0.00002 44 4ZZ -0.00063 -0.00081 0.00297 -0.00672 -0.00035 45 4XY -0.00001 -0.00060 -0.00005 0.00010 -0.01330 46 4XZ 0.00045 0.00118 -0.00043 0.00120 0.00055 47 4YZ -0.00187 -0.00241 0.00025 0.00026 0.00001 48 5 C 1S -0.00248 -0.00361 -0.00341 0.00805 0.00518 49 2S 0.00754 0.01354 0.00799 -0.01931 -0.01249 50 2PX -0.00732 -0.02064 -0.00013 -0.00050 -0.02109 51 2PY -0.00905 -0.02463 -0.01143 0.02690 0.00684 52 2PZ -0.00836 -0.02719 0.00945 -0.03039 -0.01522 53 3S 0.00683 0.01579 0.00706 -0.01922 -0.03005 54 3PX -0.00885 -0.02052 -0.00155 0.00071 -0.03301 55 3PY 0.00887 0.00300 -0.00343 0.00954 0.01631 56 3PZ -0.00707 -0.01989 0.00615 -0.01691 -0.02828 57 4XX 0.00003 0.00000 0.00018 -0.00032 0.00004 58 4YY 0.00087 0.00156 -0.00185 0.00428 -0.00018 59 4ZZ -0.00035 -0.00131 0.00103 -0.00218 0.00229 60 4XY -0.00061 -0.00078 -0.00017 0.00048 -0.00264 61 4XZ 0.00011 -0.00002 -0.00042 0.00068 0.00707 62 4YZ -0.00036 -0.00046 0.00123 -0.00226 -0.00037 63 6 H 1S 0.00167 -0.00097 -0.00834 0.01854 0.00155 64 2S -0.00097 -0.00327 -0.01169 0.02553 -0.00346 65 7 C 1S 0.01192 0.01495 -0.00306 0.00583 0.00800 66 2S -0.02350 -0.02651 0.00645 -0.01548 -0.01868 67 2PX 0.02591 0.05281 -0.00664 0.01796 -0.01459 68 2PY 0.03151 0.05872 -0.00144 0.00333 0.00706 69 2PZ -0.02255 -0.04427 0.01299 -0.03365 -0.02312 70 3S -0.07034 -0.07134 0.00807 -0.01543 -0.07164 71 3PX 0.02243 0.03189 -0.00507 0.01254 -0.00726 72 3PY 0.00897 0.01736 -0.00350 0.00783 0.01742 73 3PZ -0.01991 -0.02752 0.00772 -0.01717 -0.00501 74 4XX -0.00107 -0.00228 0.00040 -0.00111 -0.00870 75 4YY 0.00654 0.00714 0.00066 -0.00161 -0.00031 76 4ZZ -0.00226 -0.00258 -0.00193 0.00383 0.00968 77 4XY 0.00353 0.00143 0.00037 -0.00095 0.00075 78 4XZ 0.00070 0.00284 0.00028 -0.00057 -0.00042 79 4YZ -0.00328 -0.00149 -0.00043 0.00131 -0.00132 80 8 H 1S -0.01313 -0.00818 -0.00765 0.01861 0.02815 81 2S -0.01112 -0.00323 -0.01117 0.02682 0.07205 82 9 H 1S -0.00866 -0.00363 0.00146 -0.00211 -0.03905 83 2S -0.00560 -0.00186 0.00149 -0.00233 -0.03687 84 10 C 1S -0.00735 -0.00920 -0.00268 0.00518 0.00449 85 2S 0.01455 0.01851 0.00477 -0.00901 -0.01317 86 2PX -0.00327 -0.01492 -0.00575 0.00900 0.01475 87 2PY -0.03619 -0.05934 -0.00391 0.00924 -0.01092 88 2PZ 0.00280 0.01381 0.00545 -0.01011 -0.01766 89 3S 0.04866 0.05329 0.01276 -0.02471 -0.01193 90 3PX 0.00062 -0.00390 -0.00401 0.00652 0.00233 91 3PY -0.03681 -0.04916 -0.00322 0.00782 -0.02237 92 3PZ 0.00267 0.00734 0.00300 -0.00543 0.00004 93 4XX -0.00016 0.00001 -0.00003 0.00016 0.00104 94 4YY -0.00012 0.00026 -0.00013 0.00028 -0.00171 95 4ZZ -0.00079 -0.00199 -0.00007 -0.00015 0.00005 96 4XY -0.00162 -0.00254 0.00012 -0.00054 0.00063 97 4XZ -0.00031 -0.00110 -0.00034 0.00061 0.00073 98 4YZ 0.00123 0.00178 -0.00016 0.00069 0.00022 99 11 H 1S -0.00709 -0.01833 -0.00054 0.00024 -0.00220 100 2S -0.01348 -0.02633 -0.00112 0.00003 0.00424 101 12 H 1S -0.00554 -0.01301 -0.00129 0.00194 0.00672 102 2S -0.01239 -0.01781 -0.00201 0.00358 0.02592 103 13 H 1S -0.02322 -0.02780 -0.06047 0.11437 -0.10770 104 2S -0.02695 -0.03281 -0.01307 0.02613 -0.10364 105 14 H 1S -0.00954 -0.02017 0.01228 -0.02561 0.00302 106 2S -0.01804 -0.02680 0.01413 -0.02480 0.01687 107 15 C 1S 0.00010 0.00086 -0.00021 0.00037 -0.00255 108 2S -0.00066 -0.00313 0.00045 -0.00093 0.01070 109 2PX 0.00114 -0.00343 0.00019 0.00090 0.00183 110 2PY -0.00164 0.00631 -0.00002 -0.00104 0.01262 111 2PZ 0.00106 0.00331 0.00044 0.00038 0.00406 112 3S -0.00023 -0.00302 0.00163 -0.00175 0.00664 113 3PX 0.00044 -0.00209 0.00074 -0.00010 -0.02493 114 3PY 0.00108 0.00436 0.00013 -0.00005 0.01588 115 3PZ -0.00048 0.00068 0.00020 -0.00051 0.00432 116 4XX -0.00008 -0.00033 -0.00009 -0.00044 -0.00043 117 4YY 0.00007 0.00029 0.00010 0.00015 -0.00024 118 4ZZ 0.00010 0.00030 -0.00004 0.00045 -0.00040 119 4XY -0.00008 0.00018 0.00002 0.00011 -0.00119 120 4XZ -0.00028 -0.00021 -0.00017 -0.00039 -0.00042 121 4YZ 0.00034 -0.00030 0.00001 0.00058 -0.00206 122 16 H 1S -0.00109 -0.00100 -0.00043 -0.00223 -0.00287 123 2S -0.00069 -0.00061 -0.00064 -0.00291 -0.02267 124 17 H 1S 0.00047 0.00154 0.00050 0.00107 0.00436 125 2S 0.00052 0.00165 0.00031 0.00288 -0.01399 126 18 O 1S 0.00125 -0.00309 -0.00016 0.00196 -0.00628 127 2S -0.00261 0.00678 0.00099 -0.00335 0.01491 128 2PX -0.00526 -0.00002 0.00076 -0.01200 0.02456 129 2PY 0.00239 -0.01305 0.00049 -0.00001 0.00757 130 2PZ -0.00185 0.00161 -0.00063 -0.01548 0.01403 131 3S -0.00517 0.01142 -0.00251 -0.00867 0.03776 132 3PX -0.00311 0.00016 -0.00044 -0.00850 0.01225 133 3PY 0.00103 -0.00825 -0.00028 -0.00156 0.01626 134 3PZ 0.00062 0.00427 -0.00024 -0.00918 0.00683 135 4XX -0.00048 -0.00078 0.00010 -0.00042 -0.00075 136 4YY 0.00063 -0.00041 -0.00004 0.00018 0.00183 137 4ZZ 0.00015 0.00015 -0.00011 0.00126 -0.00155 138 4XY -0.00034 -0.00006 0.00000 -0.00055 0.00050 139 4XZ 0.00032 -0.00008 -0.00013 0.00040 -0.00269 140 4YZ -0.00055 -0.00024 0.00002 -0.00061 0.00133 141 19 O 1S 0.00034 0.00124 0.00017 -0.00032 0.00064 142 2S -0.00088 -0.00302 0.00030 -0.00040 -0.00314 143 2PX -0.00065 -0.00815 -0.00062 -0.00051 -0.02006 144 2PY 0.00349 0.00103 -0.00034 0.00148 -0.00166 145 2PZ 0.00569 -0.00002 -0.00117 0.00069 -0.02969 146 3S -0.00296 -0.00582 -0.00277 0.00563 0.00737 147 3PX -0.00011 -0.00565 -0.00096 0.00146 -0.01781 148 3PY 0.00390 0.00233 0.00088 -0.00020 -0.00989 149 3PZ 0.00487 -0.00050 -0.00122 0.00050 -0.03367 150 4XX -0.00010 0.00025 0.00038 -0.00036 0.00242 151 4YY 0.00003 -0.00002 0.00014 -0.00032 0.00037 152 4ZZ 0.00005 -0.00007 0.00034 -0.00016 -0.00314 153 4XY -0.00015 -0.00003 0.00004 -0.00003 0.00089 154 4XZ -0.00001 0.00015 0.00003 -0.00005 -0.00067 155 4YZ 0.00004 0.00035 0.00007 0.00007 0.00048 156 20 C 1S -0.00157 -0.00290 -0.00081 0.00203 -0.00962 157 2S 0.00237 0.00462 0.00108 -0.00181 0.02495 158 2PX -0.00430 0.00196 0.00283 -0.00629 0.07962 159 2PY -0.00874 -0.01591 -0.00030 0.00018 0.00869 160 2PZ -0.00434 0.00488 0.00256 -0.00486 0.07390 161 3S 0.01882 0.02528 0.00323 -0.01717 0.02582 162 3PX -0.00227 0.00329 0.00175 -0.00020 0.07629 163 3PY -0.00882 -0.00984 -0.00071 0.00700 0.03393 164 3PZ -0.00334 0.00170 0.00133 -0.00757 0.04355 165 4XX -0.00027 0.00021 -0.00011 0.00030 0.00113 166 4YY 0.00011 0.00003 -0.00013 0.00012 0.00060 167 4ZZ -0.00015 -0.00073 -0.00033 0.00043 -0.00323 168 4XY 0.00109 0.00139 -0.00019 0.00064 -0.00062 169 4XZ 0.00042 0.00109 -0.00001 0.00032 -0.00079 170 4YZ 0.00054 0.00106 -0.00005 0.00062 0.00010 171 21 H 1S -0.00200 -0.00900 -0.00026 -0.00090 -0.01477 172 2S -0.00474 -0.01453 -0.00046 -0.00318 -0.04093 173 22 C 1S 0.00351 0.00300 -0.00147 0.00123 -0.00411 174 2S -0.00613 -0.00426 0.00106 -0.00455 0.01445 175 2PX -0.01582 -0.02177 0.00434 -0.01454 0.01847 176 2PY 0.01298 0.01746 -0.00049 0.00143 -0.00663 177 2PZ -0.00548 -0.01240 0.00469 -0.01529 0.00157 178 3S -0.02333 -0.02506 0.00628 0.00377 0.02070 179 3PX -0.01586 -0.01980 0.00386 -0.01646 0.02050 180 3PY -0.00394 -0.00221 -0.00121 0.01053 0.00789 181 3PZ -0.00445 -0.00896 0.00700 -0.00538 0.00982 182 4XX 0.00013 -0.00085 -0.00017 0.00025 -0.00359 183 4YY 0.00115 0.00170 -0.00029 -0.00008 0.00185 184 4ZZ -0.00051 -0.00047 -0.00095 0.00042 -0.00117 185 4XY -0.00129 -0.00010 0.00007 0.00026 0.00515 186 4XZ 0.00029 -0.00036 -0.00034 0.00041 -0.00639 187 4YZ -0.00132 -0.00092 -0.00007 0.00025 0.00503 188 23 H 1S -0.00755 -0.00513 -0.00109 0.00302 0.02316 189 2S -0.00284 0.00157 -0.00149 0.00769 0.03343 21 22 23 24 25 21 2PY 0.41443 22 2PZ 0.00023 0.40211 23 3S 0.01318 0.04226 0.23665 24 3PX -0.01073 0.03527 0.00653 0.14682 25 3PY 0.13648 -0.00084 0.00804 -0.02135 0.05806 26 3PZ -0.01217 0.12272 0.02201 0.04331 -0.01311 27 4XX -0.00285 0.00347 -0.00857 0.00095 -0.00047 28 4YY 0.01322 0.00402 -0.00280 0.00122 0.00303 29 4ZZ -0.01342 -0.00165 0.00017 -0.00369 -0.00273 30 4XY -0.00159 0.00728 0.00508 0.00039 0.00047 31 4XZ 0.00739 -0.00687 -0.00603 -0.00244 0.00263 32 4YZ 0.00072 -0.01435 -0.00534 0.00323 -0.00013 33 4 C 1S -0.07761 -0.00240 -0.00528 -0.00336 -0.01369 34 2S 0.16009 0.00887 0.03319 0.00532 0.04242 35 2PX 0.00473 0.06115 0.06256 0.10963 0.01072 36 2PY -0.31360 -0.00712 -0.12723 0.00898 -0.09234 37 2PZ 0.00720 0.03632 -0.01565 0.03493 0.00476 38 3S 0.12722 -0.01567 -0.00850 0.03447 0.01714 39 3PX -0.00901 0.03494 0.03448 0.07523 0.00229 40 3PY -0.09233 -0.00474 -0.01714 -0.00230 -0.01732 41 3PZ 0.02060 0.04579 0.00084 0.01982 0.01293 42 4XX -0.00696 0.00064 -0.00356 -0.00082 -0.00164 43 4YY 0.00598 -0.00110 0.01149 -0.00057 0.00273 44 4ZZ -0.01109 -0.00034 -0.00851 0.00037 -0.00483 45 4XY 0.00062 0.00048 0.00173 -0.00840 0.00185 46 4XZ 0.00204 0.00042 0.00212 0.00081 0.00050 47 4YZ 0.00121 -0.01310 -0.00433 -0.00212 -0.00016 48 5 C 1S 0.01241 -0.00307 -0.00220 -0.00079 0.00504 49 2S -0.03302 0.00919 -0.01801 -0.00485 -0.01555 50 2PX -0.00143 -0.00883 0.00518 -0.02905 0.01320 51 2PY 0.03367 -0.00518 0.08499 -0.00004 0.04884 52 2PZ -0.03576 0.01474 0.04251 0.00317 0.01166 53 3S -0.02491 0.04787 -0.00699 -0.00546 -0.01195 54 3PX 0.01267 -0.01350 0.02004 -0.02960 0.02142 55 3PY -0.00509 -0.00176 0.02323 0.00540 0.00733 56 3PZ -0.02793 0.01868 0.02045 -0.01331 0.00760 57 4XX -0.00146 0.00054 -0.00182 0.00032 -0.00178 58 4YY 0.00989 -0.00142 0.00641 -0.00066 0.00506 59 4ZZ -0.00349 0.00131 -0.00234 0.00169 -0.00134 60 4XY 0.00132 -0.00153 0.00040 -0.00147 0.00022 61 4XZ 0.00076 0.00333 0.00340 0.00530 0.00078 62 4YZ -0.00717 0.00061 -0.00410 -0.00031 -0.00249 63 6 H 1S 0.03521 -0.00165 0.05321 -0.00062 0.03275 64 2S 0.06911 -0.01170 0.05940 -0.00550 0.04660 65 7 C 1S -0.00177 -0.01006 0.00445 0.00641 -0.00522 66 2S 0.00611 0.02653 -0.01031 -0.01375 0.00969 67 2PX -0.00155 -0.04034 -0.01306 -0.02222 -0.01513 68 2PY 0.00385 -0.00503 -0.01034 0.00644 0.00586 69 2PZ 0.01220 0.03950 -0.02963 -0.01983 0.03845 70 3S -0.00864 0.03254 0.01325 -0.04950 0.02284 71 3PX 0.01112 -0.03982 -0.00856 -0.01468 -0.00355 72 3PY 0.00438 -0.01673 0.00847 0.01148 0.00722 73 3PZ 0.00145 0.02931 -0.00548 -0.00461 0.01771 74 4XX 0.00081 -0.00240 -0.00076 -0.00586 0.00178 75 4YY 0.00172 0.00373 -0.00258 0.00026 0.00013 76 4ZZ -0.00408 -0.00456 0.00336 0.00567 -0.00314 77 4XY 0.00158 0.00273 0.00144 0.00151 0.00105 78 4XZ 0.00099 0.00335 -0.00060 0.00016 -0.00100 79 4YZ -0.00071 -0.00275 0.00064 -0.00078 -0.00167 80 8 H 1S -0.01507 -0.01740 0.02092 0.01981 -0.02578 81 2S -0.02255 -0.02835 0.02508 0.04659 -0.03337 82 9 H 1S 0.00247 -0.01315 -0.01502 -0.03448 0.00227 83 2S -0.00132 -0.01424 -0.01375 -0.02833 0.00083 84 10 C 1S 0.00369 -0.00385 0.01311 0.00380 0.00348 85 2S -0.00692 0.00530 -0.02268 -0.00985 -0.00517 86 2PX 0.01710 -0.00024 0.06530 0.02459 0.01160 87 2PY -0.01171 -0.02808 0.01717 -0.01253 -0.00780 88 2PZ -0.01847 -0.00078 -0.04684 -0.01384 -0.02513 89 3S -0.02743 0.02150 -0.06192 -0.01099 -0.02380 90 3PX 0.02113 0.00156 0.03593 0.00872 0.01072 91 3PY -0.00754 -0.02812 0.01389 -0.01969 0.00107 92 3PZ -0.01412 0.00025 -0.02412 -0.00261 -0.01506 93 4XX -0.00096 0.00004 -0.00046 0.00163 -0.00205 94 4YY 0.00189 0.00034 0.00085 -0.00143 0.00180 95 4ZZ -0.00125 -0.00056 0.00166 -0.00045 0.00059 96 4XY -0.00033 0.00079 0.00174 0.00133 0.00012 97 4XZ 0.00126 0.00051 0.00292 0.00088 0.00124 98 4YZ -0.00093 -0.00099 0.00025 0.00013 -0.00139 99 11 H 1S 0.00239 -0.00167 0.01613 -0.00419 0.01297 100 2S 0.00404 0.00328 0.02478 0.00013 0.01711 101 12 H 1S -0.00025 -0.00058 0.02356 0.01369 -0.00498 102 2S -0.00482 0.00549 0.02297 0.02956 -0.00938 103 13 H 1S -0.13129 0.20430 0.11163 -0.03752 -0.03854 104 2S -0.11571 0.18745 0.05136 -0.03642 -0.02569 105 14 H 1S -0.04307 -0.02280 -0.06018 -0.00165 -0.01990 106 2S -0.08410 -0.04847 -0.06560 0.00207 -0.03591 107 15 C 1S 0.00074 -0.00130 0.00094 -0.00300 0.00022 108 2S -0.00231 0.00345 0.00127 0.01040 -0.00173 109 2PX -0.00183 -0.00043 0.00188 0.00523 -0.00230 110 2PY -0.00063 0.00513 -0.00091 0.00693 -0.00236 111 2PZ 0.00065 -0.00103 -0.00741 0.00285 0.00161 112 3S -0.00143 0.00527 0.00125 0.00937 -0.00196 113 3PX 0.00074 -0.00664 0.00035 -0.01784 0.00139 114 3PY -0.00148 0.00358 -0.00330 0.00999 -0.00366 115 3PZ 0.00234 -0.00296 0.00190 -0.00054 0.00216 116 4XX 0.00025 -0.00041 0.00161 -0.00123 0.00034 117 4YY 0.00000 -0.00017 -0.00058 0.00008 -0.00009 118 4ZZ 0.00004 -0.00036 -0.00114 0.00004 -0.00003 119 4XY 0.00009 -0.00047 -0.00034 -0.00088 -0.00002 120 4XZ 0.00027 -0.00030 0.00144 -0.00114 0.00035 121 4YZ -0.00005 -0.00072 -0.00193 -0.00131 -0.00034 122 16 H 1S 0.00129 -0.00121 0.00698 -0.00700 0.00194 123 2S 0.00476 -0.01121 0.01047 -0.02740 0.00600 124 17 H 1S -0.00073 0.00111 -0.00791 0.00601 -0.00032 125 2S -0.00266 -0.00045 -0.01359 -0.00452 -0.00104 126 18 O 1S -0.00032 -0.00258 0.00144 -0.00170 -0.00117 127 2S 0.00049 0.00319 -0.00728 0.00502 0.00105 128 2PX 0.00146 0.00916 0.02296 0.00607 0.00431 129 2PY -0.00365 0.00455 0.00490 0.01113 -0.00433 130 2PZ 0.00533 -0.00171 0.05106 -0.00745 0.01534 131 3S 0.00003 0.02601 -0.00297 0.01933 0.00177 132 3PX 0.00192 0.00782 0.01867 -0.00007 0.00417 133 3PY -0.00301 0.01028 0.00434 0.01578 -0.00375 134 3PZ 0.00427 -0.00549 0.03327 -0.00944 0.01007 135 4XX 0.00008 -0.00040 0.00091 -0.00020 0.00041 136 4YY -0.00015 -0.00016 0.00034 0.00150 -0.00035 137 4ZZ -0.00018 -0.00168 -0.00145 -0.00106 -0.00060 138 4XY 0.00025 0.00059 0.00080 -0.00012 0.00034 139 4XZ 0.00003 -0.00094 0.00037 -0.00182 0.00029 140 4YZ 0.00015 0.00007 0.00217 0.00051 0.00048 141 19 O 1S 0.00007 0.00055 -0.00149 0.00036 0.00011 142 2S 0.00067 -0.00035 0.00641 -0.00155 0.00105 143 2PX 0.00057 -0.01189 0.00854 -0.02169 0.00217 144 2PY 0.00222 0.00109 -0.00835 -0.00125 0.00103 145 2PZ 0.00331 -0.01573 -0.01134 -0.03541 -0.00042 146 3S -0.00387 -0.00662 0.00588 0.00151 -0.00014 147 3PX 0.00060 -0.01388 0.00559 -0.02050 0.00226 148 3PY 0.00307 -0.00115 -0.00722 -0.00685 0.00142 149 3PZ 0.00485 -0.01599 -0.00619 -0.03488 0.00287 150 4XX -0.00028 0.00143 -0.00044 0.00213 -0.00082 151 4YY 0.00024 0.00065 0.00061 0.00047 0.00010 152 4ZZ 0.00064 -0.00098 -0.00002 -0.00210 0.00084 153 4XY -0.00007 0.00058 -0.00006 0.00107 -0.00008 154 4XZ 0.00016 -0.00021 -0.00034 -0.00041 -0.00016 155 4YZ -0.00010 0.00010 0.00041 0.00051 0.00018 156 20 C 1S 0.00215 -0.00592 0.00054 -0.00684 0.00000 157 2S -0.00412 0.01178 0.00015 0.01759 -0.00211 158 2PX -0.01586 0.04182 -0.01600 0.06941 -0.02337 159 2PY -0.00476 0.00047 0.01387 0.01266 -0.00347 160 2PZ -0.01329 0.03684 -0.01085 0.06697 -0.02405 161 3S -0.00651 0.04043 -0.01583 0.02582 -0.00756 162 3PX -0.02020 0.03054 -0.01134 0.06200 -0.02274 163 3PY -0.00774 0.00101 0.00543 0.02752 -0.00859 164 3PZ -0.00501 0.03446 -0.00496 0.04223 -0.01208 165 4XX -0.00025 0.00034 -0.00046 0.00154 -0.00065 166 4YY 0.00051 0.00067 0.00001 0.00039 0.00041 167 4ZZ 0.00056 -0.00212 0.00080 -0.00298 0.00042 168 4XY 0.00022 -0.00096 -0.00111 -0.00146 -0.00024 169 4XZ -0.00004 -0.00078 -0.00195 -0.00054 -0.00065 170 4YZ 0.00000 -0.00077 -0.00064 -0.00051 -0.00063 171 21 H 1S 0.00167 -0.00642 0.00977 -0.01278 0.00786 172 2S 0.01070 -0.01043 0.01501 -0.03174 0.01640 173 22 C 1S 0.00076 -0.00342 0.00180 -0.00602 0.00355 174 2S -0.00061 0.01439 -0.00136 0.01485 -0.00374 175 2PX -0.00451 0.02131 0.02215 0.02983 0.00268 176 2PY 0.00325 -0.00218 -0.01124 -0.01356 0.00681 177 2PZ -0.00046 0.01566 0.00471 0.01379 0.00870 178 3S -0.00930 -0.00712 0.00523 0.02069 -0.00411 179 3PX -0.00477 0.03438 0.01598 0.02878 0.00352 180 3PY -0.00273 -0.01736 0.00057 -0.00179 -0.00221 181 3PZ -0.00210 -0.00169 0.00406 0.01374 0.00167 182 4XX 0.00040 -0.00053 -0.00201 -0.00154 0.00031 183 4YY 0.00028 0.00138 -0.00025 0.00116 -0.00011 184 4ZZ 0.00018 -0.00156 0.00264 -0.00164 0.00033 185 4XY -0.00109 0.00182 -0.00148 0.00405 -0.00142 186 4XZ 0.00051 -0.00302 -0.00013 -0.00435 0.00108 187 4YZ -0.00085 0.00227 0.00005 0.00456 -0.00177 188 23 H 1S -0.00384 0.00499 0.00796 0.01781 -0.01075 189 2S -0.00294 -0.00291 0.00757 0.02038 -0.01380 26 27 28 29 30 26 3PZ 0.05819 27 4XX 0.00024 0.00073 28 4YY 0.00086 0.00012 0.00115 29 4ZZ -0.00117 0.00023 -0.00055 0.00110 30 4XY 0.00152 -0.00013 -0.00010 0.00021 0.00077 31 4XZ -0.00329 0.00011 0.00029 -0.00017 -0.00002 32 4YZ -0.00261 -0.00002 0.00007 -0.00015 -0.00032 33 4 C 1S 0.00238 0.00227 -0.00698 0.00297 0.00004 34 2S -0.01064 -0.00499 0.01226 -0.00672 -0.00009 35 2PX 0.02030 -0.00125 -0.00003 -0.00035 0.01330 36 2PY -0.02057 0.00696 -0.00598 0.01109 0.00061 37 2PZ 0.04579 0.00063 -0.00109 -0.00035 -0.00048 38 3S 0.00083 -0.00356 0.01149 -0.00851 -0.00172 39 3PX 0.01981 -0.00081 -0.00057 0.00037 0.00840 40 3PY -0.01293 0.00164 -0.00273 0.00483 0.00184 41 3PZ 0.01830 0.00021 0.00085 0.00040 0.00254 42 4XX 0.00020 0.00030 -0.00045 0.00033 0.00007 43 4YY 0.00085 -0.00045 -0.00015 -0.00011 0.00013 44 4ZZ 0.00041 0.00033 -0.00011 0.00033 -0.00030 45 4XY -0.00254 -0.00007 -0.00013 0.00030 0.00034 46 4XZ 0.00078 0.00002 -0.00013 -0.00007 -0.00017 47 4YZ -0.00298 -0.00010 -0.00006 0.00003 -0.00044 48 5 C 1S 0.00764 -0.00014 -0.00100 -0.00001 -0.00018 49 2S -0.00395 0.00036 0.00207 -0.00008 0.00030 50 2PX -0.01656 -0.00090 -0.00238 0.00204 0.00906 51 2PY 0.00307 -0.00028 -0.00428 0.00059 0.00091 52 2PZ -0.04323 -0.00088 0.00262 0.00258 0.00719 53 3S 0.00648 0.00071 0.00177 0.00061 0.00033 54 3PX -0.02114 -0.00118 -0.00133 0.00192 0.00702 55 3PY 0.00345 0.00002 -0.00120 -0.00061 0.00063 56 3PZ -0.02031 -0.00014 -0.00025 0.00243 0.00475 57 4XX 0.00101 0.00010 -0.00014 0.00001 -0.00025 58 4YY -0.00003 -0.00018 -0.00003 -0.00025 -0.00002 59 4ZZ -0.00003 0.00002 0.00017 0.00009 0.00023 60 4XY -0.00093 -0.00005 0.00007 0.00001 -0.00017 61 4XZ 0.00191 -0.00005 -0.00008 0.00001 0.00047 62 4YZ 0.00173 0.00020 -0.00038 0.00028 -0.00009 63 6 H 1S 0.00182 -0.00046 -0.00128 -0.00063 0.00001 64 2S -0.00344 -0.00112 -0.00111 -0.00081 0.00060 65 7 C 1S -0.00358 -0.00080 0.00084 -0.00123 0.00009 66 2S 0.00673 0.00130 -0.00166 0.00202 -0.00010 67 2PX 0.00045 -0.00055 0.00297 -0.00498 0.00083 68 2PY 0.00698 -0.00089 0.00122 -0.00142 0.00141 69 2PZ 0.01133 0.00258 -0.00318 0.00489 -0.00066 70 3S -0.00729 0.00150 -0.00463 0.00426 0.00151 71 3PX -0.00516 -0.00067 0.00173 -0.00267 -0.00010 72 3PY 0.00017 -0.00085 -0.00016 -0.00012 0.00119 73 3PZ 0.00544 0.00143 -0.00177 0.00201 0.00006 74 4XX -0.00163 -0.00001 -0.00013 0.00034 0.00024 75 4YY 0.00133 0.00005 0.00035 -0.00027 -0.00006 76 4ZZ -0.00042 -0.00011 -0.00012 -0.00016 -0.00026 77 4XY -0.00007 0.00001 0.00008 0.00007 -0.00006 78 4XZ 0.00128 0.00005 0.00025 -0.00033 0.00008 79 4YZ -0.00106 -0.00009 -0.00006 -0.00005 0.00005 80 8 H 1S -0.00544 -0.00086 0.00025 -0.00164 -0.00075 81 2S -0.00233 -0.00103 0.00042 -0.00286 -0.00152 82 9 H 1S -0.00080 0.00050 0.00001 -0.00025 0.00095 83 2S -0.00004 0.00001 0.00008 0.00050 0.00209 84 10 C 1S -0.00236 -0.00035 -0.00016 0.00006 0.00019 85 2S 0.00299 0.00054 0.00029 -0.00012 -0.00042 86 2PX -0.01822 -0.00036 0.00029 -0.00036 -0.00099 87 2PY -0.01601 0.00008 -0.00184 0.00130 -0.00100 88 2PZ 0.00414 0.00076 -0.00088 0.00025 -0.00074 89 3S 0.01169 0.00171 0.00200 -0.00190 -0.00316 90 3PX -0.01061 -0.00035 0.00052 -0.00053 -0.00054 91 3PY -0.01567 -0.00007 -0.00223 0.00173 -0.00070 92 3PZ 0.00320 0.00046 -0.00037 -0.00022 -0.00025 93 4XX 0.00065 0.00006 0.00001 -0.00005 -0.00043 94 4YY 0.00018 0.00000 -0.00009 0.00003 0.00006 95 4ZZ -0.00151 -0.00007 0.00003 0.00008 0.00040 96 4XY -0.00093 0.00001 -0.00007 0.00016 -0.00004 97 4XZ -0.00014 -0.00001 -0.00004 0.00002 0.00000 98 4YZ -0.00026 -0.00005 0.00002 -0.00011 0.00006 99 11 H 1S -0.00567 -0.00017 0.00009 0.00061 0.00118 100 2S -0.00733 -0.00038 -0.00011 0.00099 0.00307 101 12 H 1S -0.00836 0.00027 -0.00023 0.00005 -0.00205 102 2S 0.00074 0.00023 -0.00045 0.00039 -0.00214 103 13 H 1S 0.06088 -0.00203 -0.00398 0.00568 0.00595 104 2S 0.04162 0.00088 -0.00348 0.00601 0.00552 105 14 H 1S 0.00236 0.00081 0.00187 0.00086 -0.00413 106 2S 0.00210 0.00146 -0.00152 0.00199 -0.00450 107 15 C 1S -0.00183 -0.00009 0.00002 -0.00012 -0.00007 108 2S 0.00465 0.00005 -0.00008 0.00036 0.00038 109 2PX 0.00312 0.00001 0.00020 0.00074 0.00013 110 2PY 0.00256 0.00017 -0.00003 -0.00072 -0.00085 111 2PZ 0.00213 0.00037 0.00024 -0.00003 0.00004 112 3S 0.00541 0.00004 -0.00007 0.00060 0.00040 113 3PX -0.00728 0.00007 -0.00005 0.00013 -0.00075 114 3PY 0.00533 0.00030 0.00019 -0.00076 -0.00114 115 3PZ -0.00404 0.00023 -0.00008 -0.00071 -0.00007 116 4XX -0.00156 0.00007 -0.00006 -0.00019 -0.00006 117 4YY 0.00036 -0.00007 0.00001 0.00006 0.00001 118 4ZZ 0.00054 0.00000 0.00006 0.00007 -0.00001 119 4XY -0.00038 -0.00005 -0.00001 0.00007 0.00009 120 4XZ -0.00147 0.00000 -0.00009 -0.00016 -0.00003 121 4YZ 0.00071 -0.00005 0.00002 0.00013 0.00014 122 16 H 1S -0.00765 0.00009 -0.00041 -0.00097 -0.00025 123 2S -0.02104 0.00027 -0.00060 -0.00197 -0.00113 124 17 H 1S 0.00598 0.00017 0.00029 0.00050 0.00017 125 2S 0.00646 0.00001 0.00042 0.00117 -0.00023 126 18 O 1S -0.00120 0.00003 0.00028 0.00067 0.00020 127 2S 0.00430 0.00029 -0.00039 -0.00127 -0.00052 128 2PX -0.01173 0.00189 -0.00082 -0.00346 -0.00193 129 2PY 0.00846 0.00082 0.00040 0.00045 -0.00018 130 2PZ -0.03940 0.00109 -0.00148 -0.00451 -0.00238 131 3S 0.00850 0.00056 -0.00028 -0.00241 -0.00047 132 3PX -0.01153 0.00131 -0.00044 -0.00271 -0.00153 133 3PY 0.00897 0.00067 0.00032 0.00014 0.00013 134 3PZ -0.02902 0.00086 -0.00085 -0.00364 -0.00237 135 4XX -0.00044 -0.00003 -0.00010 0.00012 0.00017 136 4YY 0.00067 0.00004 0.00003 0.00001 -0.00003 137 4ZZ 0.00020 -0.00004 0.00006 0.00005 -0.00013 138 4XY -0.00044 0.00009 -0.00003 -0.00014 -0.00008 139 4XZ -0.00077 -0.00007 -0.00002 0.00007 0.00003 140 4YZ -0.00129 0.00002 -0.00009 -0.00013 -0.00005 141 19 O 1S 0.00205 0.00009 0.00005 -0.00009 -0.00039 142 2S -0.00568 -0.00030 -0.00012 0.00025 0.00091 143 2PX -0.01803 0.00010 -0.00069 -0.00046 0.00128 144 2PY 0.00503 0.00007 0.00036 -0.00042 -0.00035 145 2PZ -0.01214 -0.00015 -0.00070 -0.00152 0.00076 146 3S -0.00465 -0.00071 -0.00058 0.00027 0.00184 147 3PX -0.01529 0.00000 -0.00055 -0.00055 0.00063 148 3PY 0.00110 0.00011 0.00039 -0.00036 -0.00066 149 3PZ -0.01449 -0.00016 -0.00043 -0.00104 0.00052 150 4XX 0.00124 0.00003 0.00000 -0.00003 -0.00005 151 4YY 0.00001 0.00001 0.00000 0.00003 0.00008 152 4ZZ -0.00107 -0.00001 0.00005 0.00005 -0.00003 153 4XY 0.00071 -0.00001 0.00002 0.00004 -0.00002 154 4XZ -0.00001 0.00000 0.00001 -0.00003 -0.00012 155 4YZ -0.00003 0.00001 0.00004 0.00001 -0.00008 156 20 C 1S -0.00510 -0.00014 -0.00010 0.00004 0.00000 157 2S 0.00932 0.00020 0.00011 -0.00016 0.00028 158 2PX 0.04610 0.00029 -0.00035 0.00074 0.00042 159 2PY 0.00077 -0.00023 -0.00051 0.00118 0.00071 160 2PZ 0.03743 0.00057 -0.00016 0.00058 -0.00046 161 3S 0.02020 0.00058 0.00130 -0.00033 0.00078 162 3PX 0.03712 0.00019 -0.00030 0.00036 0.00031 163 3PY 0.01206 0.00002 -0.00056 0.00039 -0.00069 164 3PZ 0.02567 0.00055 0.00012 0.00040 0.00021 165 4XX 0.00092 0.00000 0.00004 0.00008 -0.00016 166 4YY 0.00063 0.00001 0.00000 0.00000 0.00008 167 4ZZ -0.00198 -0.00004 -0.00003 -0.00006 -0.00002 168 4XY -0.00013 0.00005 0.00008 -0.00023 -0.00031 169 4XZ 0.00062 0.00002 0.00006 -0.00007 -0.00031 170 4YZ -0.00050 0.00004 0.00008 -0.00020 -0.00030 171 21 H 1S -0.00834 -0.00030 -0.00033 0.00053 0.00141 172 2S -0.01833 -0.00041 -0.00052 0.00087 0.00233 173 22 C 1S -0.00327 -0.00073 -0.00019 -0.00079 -0.00064 174 2S 0.01037 0.00068 -0.00014 0.00054 0.00110 175 2PX 0.00666 -0.00075 -0.00203 0.00379 0.00483 176 2PY -0.00130 -0.00005 0.00055 -0.00138 -0.00092 177 2PZ 0.01234 -0.00027 -0.00171 0.00331 0.00453 178 3S 0.01026 0.00014 -0.00167 0.00223 0.00139 179 3PX 0.01176 0.00002 -0.00135 0.00275 0.00429 180 3PY -0.00330 -0.00001 -0.00028 -0.00112 -0.00220 181 3PZ 0.00582 -0.00049 -0.00116 0.00202 0.00254 182 4XX 0.00088 -0.00008 0.00002 0.00034 0.00016 183 4YY 0.00057 0.00000 0.00008 -0.00010 -0.00001 184 4ZZ -0.00229 0.00003 -0.00005 -0.00020 -0.00016 185 4XY 0.00286 0.00001 -0.00003 0.00001 -0.00002 186 4XZ -0.00204 -0.00014 -0.00004 0.00024 0.00009 187 4YZ 0.00225 0.00004 0.00001 0.00005 -0.00005 188 23 H 1S 0.00167 0.00048 0.00024 -0.00076 -0.00114 189 2S 0.00013 0.00043 0.00047 -0.00211 -0.00285 31 32 33 34 35 31 4XZ 0.00070 32 4YZ 0.00039 0.00134 33 4 C 1S -0.00043 -0.00025 2.05282 34 2S 0.00120 -0.00027 -0.06255 0.32755 35 2PX 0.00055 -0.00001 -0.00140 0.00251 0.35515 36 2PY -0.00204 0.00122 -0.00097 -0.00036 0.00138 37 2PZ 0.00043 0.01310 -0.00131 -0.00543 -0.03125 38 3S 0.00212 0.00433 -0.15830 0.24228 0.00292 39 3PX 0.00081 0.00212 0.00113 -0.00315 0.21933 40 3PY -0.00050 -0.00016 -0.00251 0.01345 0.02697 41 3PZ 0.00078 0.00298 -0.00982 0.03047 0.04208 42 4XX 0.00002 0.00010 -0.01240 -0.01304 0.00071 43 4YY -0.00013 0.00007 -0.01693 -0.00310 0.00128 44 4ZZ -0.00007 -0.00003 -0.01781 -0.00166 -0.00663 45 4XY 0.00017 -0.00044 0.00134 -0.00254 0.00125 46 4XZ 0.00000 -0.00026 0.00350 -0.00743 -0.00287 47 4YZ 0.00026 0.00091 -0.00175 0.00281 -0.00873 48 5 C 1S 0.00027 0.00211 0.01820 -0.03656 -0.01016 49 2S -0.00062 -0.00444 -0.03387 0.06338 0.01981 50 2PX 0.00203 0.00466 0.01247 -0.02888 0.18251 51 2PY 0.00086 0.00633 0.03913 -0.07807 0.00828 52 2PZ -0.00005 -0.00605 -0.06921 0.14403 0.15742 53 3S -0.00094 -0.00699 -0.01204 0.03990 0.00231 54 3PX 0.00233 0.00236 -0.00123 0.00105 0.13405 55 3PY 0.00008 0.00322 0.01122 -0.02913 0.01794 56 3PZ -0.00025 -0.00245 -0.01451 0.03846 0.08768 57 4XX -0.00002 0.00016 0.00275 -0.00570 -0.00647 58 4YY 0.00012 0.00015 0.00162 -0.00337 -0.00018 59 4ZZ 0.00001 0.00012 -0.00434 0.00759 0.00511 60 4XY 0.00005 -0.00015 -0.00115 0.00233 -0.00459 61 4XZ 0.00007 0.00009 0.00133 -0.00236 0.01200 62 4YZ -0.00005 0.00029 0.00435 -0.00871 -0.00393 63 6 H 1S 0.00045 0.00187 0.01202 -0.02505 0.00096 64 2S 0.00118 0.00241 0.01331 -0.02557 0.00975 65 7 C 1S 0.00097 0.00088 -0.00268 0.00519 0.00449 66 2S -0.00212 -0.00188 0.00477 -0.00902 -0.01318 67 2PX 0.00441 0.00293 -0.00575 0.00901 0.01475 68 2PY 0.00173 0.00217 0.00392 -0.00924 0.01090 69 2PZ -0.00494 -0.00269 0.00545 -0.01011 -0.01766 70 3S -0.00276 -0.00347 0.01276 -0.02471 -0.01193 71 3PX 0.00257 0.00249 -0.00401 0.00652 0.00231 72 3PY 0.00113 0.00223 0.00322 -0.00783 0.02237 73 3PZ -0.00265 -0.00177 0.00300 -0.00542 0.00005 74 4XX 0.00028 -0.00002 -0.00003 0.00016 0.00104 75 4YY 0.00006 0.00004 -0.00013 0.00028 -0.00171 76 4ZZ -0.00023 0.00020 -0.00007 -0.00015 0.00005 77 4XY -0.00010 -0.00004 -0.00012 0.00054 -0.00063 78 4XZ 0.00020 -0.00006 -0.00034 0.00061 0.00073 79 4YZ 0.00018 0.00002 0.00016 -0.00069 -0.00022 80 8 H 1S 0.00061 0.00052 -0.00055 0.00025 -0.00219 81 2S 0.00015 0.00176 -0.00112 0.00004 0.00426 82 9 H 1S 0.00152 0.00018 -0.00129 0.00194 0.00672 83 2S 0.00261 0.00057 -0.00202 0.00358 0.02594 84 10 C 1S 0.00011 -0.00014 -0.00306 0.00583 0.00800 85 2S -0.00015 0.00067 0.00645 -0.01548 -0.01868 86 2PX -0.00019 -0.00117 -0.00664 0.01796 -0.01459 87 2PY -0.00036 0.00007 0.00145 -0.00334 -0.00706 88 2PZ -0.00048 0.00095 0.01299 -0.03365 -0.02311 89 3S -0.00127 0.00103 0.00807 -0.01543 -0.07166 90 3PX -0.00016 -0.00135 -0.00507 0.01254 -0.00725 91 3PY -0.00043 0.00022 0.00350 -0.00783 -0.01741 92 3PZ -0.00036 0.00098 0.00772 -0.01716 -0.00500 93 4XX -0.00007 -0.00011 0.00040 -0.00111 -0.00869 94 4YY 0.00001 0.00010 0.00066 -0.00161 -0.00031 95 4ZZ 0.00004 -0.00011 -0.00193 0.00383 0.00968 96 4XY -0.00014 -0.00020 -0.00036 0.00095 -0.00075 97 4XZ 0.00002 0.00009 0.00028 -0.00057 -0.00042 98 4YZ 0.00013 0.00019 0.00043 -0.00131 0.00133 99 11 H 1S 0.00007 -0.00062 -0.00765 0.01861 0.02816 100 2S 0.00015 -0.00105 -0.01117 0.02682 0.07207 101 12 H 1S -0.00071 -0.00073 0.00146 -0.00211 -0.03905 102 2S -0.00074 -0.00096 0.00149 -0.00233 -0.03686 103 13 H 1S -0.00815 -0.01197 0.01228 -0.02561 0.00303 104 2S -0.00608 -0.01152 0.01413 -0.02480 0.01689 105 14 H 1S 0.00003 0.00776 -0.06047 0.11438 -0.10768 106 2S -0.00047 0.00806 -0.01307 0.02614 -0.10362 107 15 C 1S -0.00017 -0.00003 -0.00021 0.00037 -0.00255 108 2S 0.00037 0.00012 0.00045 -0.00093 0.01070 109 2PX 0.00031 -0.00002 0.00019 0.00090 0.00183 110 2PY -0.00048 -0.00029 0.00002 0.00104 -0.01262 111 2PZ -0.00002 0.00005 0.00044 0.00038 0.00406 112 3S 0.00059 0.00008 0.00163 -0.00175 0.00663 113 3PX -0.00012 -0.00037 0.00074 -0.00010 -0.02492 114 3PY -0.00051 -0.00010 -0.00013 0.00005 -0.01588 115 3PZ -0.00021 0.00012 0.00020 -0.00051 0.00432 116 4XX -0.00005 0.00002 -0.00009 -0.00044 -0.00044 117 4YY 0.00003 -0.00001 0.00010 0.00015 -0.00024 118 4ZZ 0.00000 -0.00002 -0.00004 0.00045 -0.00040 119 4XY 0.00002 0.00002 -0.00002 -0.00011 0.00120 120 4XZ -0.00003 0.00001 -0.00017 -0.00039 -0.00042 121 4YZ 0.00003 0.00003 -0.00001 -0.00058 0.00207 122 16 H 1S -0.00031 0.00007 -0.00043 -0.00223 -0.00288 123 2S -0.00088 -0.00011 -0.00064 -0.00291 -0.02267 124 17 H 1S 0.00018 -0.00001 0.00050 0.00107 0.00436 125 2S 0.00015 -0.00039 0.00031 0.00288 -0.01398 126 18 O 1S 0.00018 0.00005 0.00017 -0.00032 0.00064 127 2S -0.00032 0.00006 0.00030 -0.00040 -0.00314 128 2PX -0.00084 -0.00022 -0.00062 -0.00050 -0.02007 129 2PY 0.00034 -0.00009 0.00034 -0.00148 0.00167 130 2PZ -0.00090 0.00001 -0.00117 0.00070 -0.02971 131 3S -0.00121 -0.00080 -0.00277 0.00563 0.00737 132 3PX -0.00093 -0.00048 -0.00096 0.00146 -0.01782 133 3PY 0.00014 -0.00010 -0.00088 0.00020 0.00990 134 3PZ -0.00098 0.00000 -0.00122 0.00051 -0.03369 135 4XX 0.00017 0.00007 0.00038 -0.00036 0.00242 136 4YY 0.00002 0.00007 0.00014 -0.00032 0.00037 137 4ZZ -0.00009 -0.00001 0.00034 -0.00016 -0.00314 138 4XY -0.00003 -0.00004 -0.00004 0.00003 -0.00089 139 4XZ 0.00004 -0.00001 0.00003 -0.00005 -0.00067 140 4YZ 0.00001 0.00001 -0.00007 -0.00007 -0.00048 141 19 O 1S 0.00001 -0.00016 -0.00016 0.00196 -0.00628 142 2S 0.00006 0.00020 0.00099 -0.00335 0.01491 143 2PX -0.00034 0.00087 0.00076 -0.01201 0.02456 144 2PY -0.00013 -0.00017 -0.00049 0.00001 -0.00757 145 2PZ -0.00058 0.00064 -0.00063 -0.01549 0.01404 146 3S 0.00001 0.00139 -0.00251 -0.00868 0.03776 147 3PX -0.00044 0.00081 -0.00044 -0.00850 0.01225 148 3PY -0.00009 -0.00040 0.00028 0.00156 -0.01626 149 3PZ -0.00047 0.00035 -0.00023 -0.00919 0.00683 150 4XX 0.00001 -0.00004 0.00010 -0.00042 -0.00076 151 4YY 0.00003 -0.00002 -0.00004 0.00018 0.00183 152 4ZZ 0.00001 -0.00007 -0.00011 0.00126 -0.00155 153 4XY 0.00001 -0.00004 0.00000 0.00055 -0.00050 154 4XZ 0.00000 -0.00004 -0.00013 0.00040 -0.00269 155 4YZ -0.00002 -0.00002 -0.00002 0.00061 -0.00133 156 20 C 1S -0.00007 0.00005 -0.00147 0.00122 -0.00411 157 2S 0.00010 0.00032 0.00106 -0.00455 0.01445 158 2PX 0.00113 -0.00001 0.00434 -0.01455 0.01847 159 2PY 0.00026 0.00007 0.00049 -0.00143 0.00664 160 2PZ 0.00087 -0.00003 0.00469 -0.01528 0.00157 161 3S 0.00070 -0.00103 0.00628 0.00377 0.02070 162 3PX 0.00039 0.00091 0.00386 -0.01646 0.02051 163 3PY -0.00027 0.00071 0.00121 -0.01053 -0.00788 164 3PZ 0.00058 -0.00087 0.00700 -0.00537 0.00982 165 4XX -0.00003 -0.00005 -0.00017 0.00025 -0.00359 166 4YY 0.00003 0.00004 -0.00029 -0.00008 0.00185 167 4ZZ -0.00005 -0.00001 -0.00095 0.00042 -0.00117 168 4XY -0.00019 -0.00002 -0.00007 -0.00026 -0.00515 169 4XZ -0.00005 -0.00011 -0.00034 0.00041 -0.00639 170 4YZ -0.00021 -0.00004 0.00007 -0.00025 -0.00503 171 21 H 1S 0.00031 0.00024 -0.00109 0.00302 0.02317 172 2S 0.00077 -0.00015 -0.00149 0.00769 0.03344 173 22 C 1S -0.00042 -0.00008 -0.00081 0.00203 -0.00961 174 2S 0.00088 0.00014 0.00108 -0.00181 0.02494 175 2PX 0.00371 0.00084 0.00283 -0.00628 0.07962 176 2PY -0.00057 -0.00005 0.00030 -0.00018 -0.00869 177 2PZ 0.00410 0.00075 0.00256 -0.00486 0.07393 178 3S 0.00138 0.00157 0.00322 -0.01717 0.02582 179 3PX 0.00246 -0.00006 0.00175 -0.00019 0.07629 180 3PY -0.00125 0.00037 0.00071 -0.00701 -0.03392 181 3PZ 0.00261 0.00142 0.00133 -0.00757 0.04358 182 4XX 0.00009 -0.00004 -0.00011 0.00030 0.00113 183 4YY -0.00003 0.00002 -0.00013 0.00012 0.00060 184 4ZZ -0.00007 -0.00003 -0.00033 0.00043 -0.00323 185 4XY -0.00001 -0.00002 0.00019 -0.00064 0.00062 186 4XZ 0.00012 -0.00001 -0.00001 0.00032 -0.00079 187 4YZ -0.00003 -0.00003 0.00005 -0.00062 -0.00010 188 23 H 1S -0.00097 -0.00011 -0.00026 -0.00090 -0.01476 189 2S -0.00166 0.00013 -0.00046 -0.00318 -0.04092 36 37 38 39 40 36 2PY 0.41443 37 2PZ -0.00023 0.40212 38 3S -0.01317 0.04226 0.23665 39 3PX 0.01072 0.03526 0.00653 0.14682 40 3PY 0.13648 0.00083 -0.00804 0.02135 0.05806 41 3PZ 0.01216 0.12272 0.02201 0.04330 0.01311 42 4XX 0.00285 0.00347 -0.00858 0.00095 0.00047 43 4YY -0.01322 0.00403 -0.00280 0.00121 -0.00303 44 4ZZ 0.01343 -0.00166 0.00017 -0.00369 0.00273 45 4XY -0.00159 -0.00728 -0.00508 -0.00039 0.00047 46 4XZ -0.00739 -0.00687 -0.00603 -0.00244 -0.00263 47 4YZ 0.00074 0.01435 0.00535 -0.00323 -0.00013 48 5 C 1S -0.03659 0.07344 0.00947 0.00716 -0.00664 49 2S 0.07634 -0.14775 0.01598 -0.00751 0.01371 50 2PX -0.00835 0.12421 -0.01394 0.12106 0.00596 51 2PY -0.05062 0.15360 -0.09102 0.02349 0.00958 52 2PZ 0.15687 -0.18250 0.06290 0.07216 0.08827 53 3S 0.05277 -0.16229 -0.02058 -0.01949 0.00712 54 3PX 0.00031 0.05750 -0.00533 0.08767 0.01720 55 3PY -0.00609 0.06276 -0.01666 0.01808 0.00191 56 3PZ 0.07190 -0.04944 0.00408 0.04372 0.04173 57 4XX -0.00276 0.00710 -0.00163 -0.00327 -0.00219 58 4YY -0.01232 0.00174 -0.00546 -0.00019 -0.00297 59 4ZZ 0.00900 0.00395 0.00806 0.00416 0.00397 60 4XY -0.00024 -0.00387 0.00182 -0.00308 0.00027 61 4XZ -0.00174 0.00221 -0.00125 0.00835 0.00080 62 4YZ 0.00305 0.00980 -0.00542 -0.00080 -0.00011 63 6 H 1S -0.03529 0.02659 -0.05395 0.00252 -0.00017 64 2S -0.07176 0.04541 -0.05132 0.00957 -0.00649 65 7 C 1S -0.00369 -0.00385 0.01311 0.00380 -0.00348 66 2S 0.00692 0.00530 -0.02268 -0.00986 0.00517 67 2PX -0.01711 -0.00024 0.06531 0.02459 -0.01162 68 2PY -0.01170 0.02808 -0.01719 0.01252 -0.00780 69 2PZ 0.01848 -0.00080 -0.04681 -0.01384 0.02513 70 3S 0.02743 0.02149 -0.06190 -0.01099 0.02380 71 3PX -0.02113 0.00156 0.03593 0.00871 -0.01073 72 3PY -0.00754 0.02812 -0.01390 0.01969 0.00107 73 3PZ 0.01412 0.00023 -0.02411 -0.00260 0.01506 74 4XX 0.00096 0.00004 -0.00046 0.00163 0.00205 75 4YY -0.00189 0.00034 0.00085 -0.00143 -0.00180 76 4ZZ 0.00125 -0.00056 0.00166 -0.00045 -0.00058 77 4XY -0.00033 -0.00079 -0.00174 -0.00133 0.00012 78 4XZ -0.00126 0.00052 0.00292 0.00088 -0.00124 79 4YZ -0.00093 0.00099 -0.00025 -0.00013 -0.00139 80 8 H 1S -0.00239 -0.00167 0.01612 -0.00418 -0.01296 81 2S -0.00404 0.00328 0.02477 0.00015 -0.01710 82 9 H 1S 0.00025 -0.00058 0.02356 0.01370 0.00497 83 2S 0.00482 0.00549 0.02297 0.02957 0.00938 84 10 C 1S 0.00176 -0.01006 0.00444 0.00641 0.00522 85 2S -0.00610 0.02653 -0.01030 -0.01376 -0.00969 86 2PX 0.00154 -0.04034 -0.01306 -0.02221 0.01512 87 2PY 0.00385 0.00505 0.01032 -0.00645 0.00585 88 2PZ -0.01219 0.03951 -0.02962 -0.01983 -0.03845 89 3S 0.00866 0.03255 0.01325 -0.04952 -0.02284 90 3PX -0.01113 -0.03981 -0.00855 -0.01467 0.00354 91 3PY 0.00438 0.01674 -0.00848 -0.01147 0.00722 92 3PZ -0.00144 0.02931 -0.00547 -0.00460 -0.01771 93 4XX -0.00081 -0.00240 -0.00076 -0.00586 -0.00178 94 4YY -0.00172 0.00373 -0.00258 0.00026 -0.00013 95 4ZZ 0.00408 -0.00456 0.00336 0.00567 0.00314 96 4XY 0.00158 -0.00273 -0.00144 -0.00150 0.00105 97 4XZ -0.00098 0.00335 -0.00060 0.00016 0.00100 98 4YZ -0.00070 0.00275 -0.00064 0.00078 -0.00167 99 11 H 1S 0.01506 -0.01740 0.02092 0.01982 0.02578 100 2S 0.02254 -0.02835 0.02507 0.04661 0.03336 101 12 H 1S -0.00246 -0.01315 -0.01502 -0.03447 -0.00226 102 2S 0.00133 -0.01425 -0.01376 -0.02833 -0.00081 103 13 H 1S 0.04306 -0.02281 -0.06018 -0.00164 0.01990 104 2S 0.08409 -0.04849 -0.06560 0.00208 0.03592 105 14 H 1S 0.13136 0.20427 0.11162 -0.03751 0.03856 106 2S 0.11578 0.18742 0.05136 -0.03642 0.02570 107 15 C 1S -0.00074 -0.00130 0.00094 -0.00299 -0.00022 108 2S 0.00231 0.00345 0.00127 0.01040 0.00173 109 2PX 0.00183 -0.00043 0.00187 0.00523 0.00230 110 2PY -0.00063 -0.00513 0.00091 -0.00693 -0.00236 111 2PZ -0.00065 -0.00103 -0.00741 0.00285 -0.00161 112 3S 0.00142 0.00527 0.00125 0.00936 0.00196 113 3PX -0.00074 -0.00664 0.00035 -0.01783 -0.00139 114 3PY -0.00147 -0.00357 0.00330 -0.00998 -0.00365 115 3PZ -0.00234 -0.00296 0.00190 -0.00054 -0.00216 116 4XX -0.00025 -0.00041 0.00161 -0.00123 -0.00034 117 4YY 0.00000 -0.00017 -0.00058 0.00008 0.00009 118 4ZZ -0.00004 -0.00036 -0.00114 0.00004 0.00003 119 4XY 0.00009 0.00047 0.00034 0.00088 -0.00002 120 4XZ -0.00028 -0.00030 0.00144 -0.00114 -0.00035 121 4YZ -0.00005 0.00072 0.00193 0.00131 -0.00034 122 16 H 1S -0.00129 -0.00121 0.00699 -0.00700 -0.00194 123 2S -0.00476 -0.01121 0.01047 -0.02740 -0.00600 124 17 H 1S 0.00073 0.00111 -0.00791 0.00601 0.00032 125 2S 0.00266 -0.00045 -0.01359 -0.00451 0.00105 126 18 O 1S -0.00007 0.00055 -0.00149 0.00036 -0.00011 127 2S -0.00067 -0.00034 0.00640 -0.00155 -0.00105 128 2PX -0.00058 -0.01189 0.00853 -0.02170 -0.00218 129 2PY 0.00222 -0.00108 0.00834 0.00126 0.00103 130 2PZ -0.00332 -0.01574 -0.01135 -0.03542 0.00041 131 3S 0.00386 -0.00662 0.00587 0.00152 0.00014 132 3PX -0.00060 -0.01388 0.00558 -0.02051 -0.00226 133 3PY 0.00307 0.00115 0.00721 0.00686 0.00142 134 3PZ -0.00486 -0.01600 -0.00620 -0.03489 -0.00288 135 4XX 0.00028 0.00143 -0.00044 0.00213 0.00082 136 4YY -0.00024 0.00065 0.00061 0.00047 -0.00010 137 4ZZ -0.00064 -0.00098 -0.00001 -0.00210 -0.00084 138 4XY -0.00007 -0.00058 0.00006 -0.00107 -0.00008 139 4XZ -0.00015 -0.00021 -0.00034 -0.00041 0.00016 140 4YZ -0.00010 -0.00010 -0.00041 -0.00051 0.00018 141 19 O 1S 0.00032 -0.00258 0.00144 -0.00170 0.00117 142 2S -0.00050 0.00319 -0.00728 0.00502 -0.00105 143 2PX -0.00146 0.00916 0.02296 0.00606 -0.00432 144 2PY -0.00366 -0.00455 -0.00490 -0.01113 -0.00434 145 2PZ -0.00533 -0.00171 0.05107 -0.00745 -0.01536 146 3S -0.00003 0.02601 -0.00296 0.01932 -0.00177 147 3PX -0.00192 0.00781 0.01867 -0.00007 -0.00418 148 3PY -0.00301 -0.01028 -0.00434 -0.01578 -0.00375 149 3PZ -0.00427 -0.00549 0.03328 -0.00944 -0.01008 150 4XX -0.00008 -0.00040 0.00091 -0.00020 -0.00041 151 4YY 0.00015 -0.00016 0.00034 0.00150 0.00035 152 4ZZ 0.00018 -0.00168 -0.00145 -0.00106 0.00060 153 4XY 0.00025 -0.00059 -0.00080 0.00012 0.00034 154 4XZ -0.00003 -0.00094 0.00037 -0.00183 -0.00029 155 4YZ 0.00015 -0.00007 -0.00217 -0.00051 0.00048 156 20 C 1S -0.00076 -0.00342 0.00181 -0.00602 -0.00355 157 2S 0.00062 0.01439 -0.00137 0.01485 0.00375 158 2PX 0.00451 0.02131 0.02215 0.02983 -0.00268 159 2PY 0.00325 0.00218 0.01124 0.01357 0.00680 160 2PZ 0.00047 0.01565 0.00469 0.01379 -0.00870 161 3S 0.00929 -0.00712 0.00522 0.02070 0.00412 162 3PX 0.00477 0.03438 0.01597 0.02878 -0.00352 163 3PY -0.00272 0.01736 -0.00057 0.00180 -0.00221 164 3PZ 0.00210 -0.00170 0.00405 0.01373 -0.00166 165 4XX -0.00040 -0.00053 -0.00201 -0.00155 -0.00031 166 4YY -0.00028 0.00138 -0.00025 0.00116 0.00011 167 4ZZ -0.00018 -0.00156 0.00264 -0.00164 -0.00033 168 4XY -0.00109 -0.00182 0.00148 -0.00406 -0.00142 169 4XZ -0.00051 -0.00302 -0.00013 -0.00435 -0.00108 170 4YZ -0.00085 -0.00227 -0.00005 -0.00457 -0.00177 171 21 H 1S 0.00384 0.00499 0.00797 0.01782 0.01074 172 2S 0.00294 -0.00292 0.00757 0.02039 0.01380 173 22 C 1S -0.00215 -0.00592 0.00054 -0.00684 0.00000 174 2S 0.00412 0.01177 0.00014 0.01758 0.00211 175 2PX 0.01586 0.04181 -0.01600 0.06941 0.02337 176 2PY -0.00475 -0.00047 -0.01388 -0.01267 -0.00347 177 2PZ 0.01329 0.03684 -0.01086 0.06700 0.02406 178 3S 0.00652 0.04042 -0.01583 0.02582 0.00756 179 3PX 0.02019 0.03052 -0.01135 0.06200 0.02274 180 3PY -0.00773 -0.00100 -0.00543 -0.02751 -0.00859 181 3PZ 0.00502 0.03447 -0.00497 0.04225 0.01209 182 4XX 0.00025 0.00034 -0.00046 0.00154 0.00065 183 4YY -0.00051 0.00067 0.00001 0.00039 -0.00041 184 4ZZ -0.00056 -0.00212 0.00080 -0.00298 -0.00042 185 4XY 0.00022 0.00096 0.00111 0.00146 -0.00024 186 4XZ 0.00004 -0.00078 -0.00195 -0.00054 0.00065 187 4YZ 0.00000 0.00077 0.00064 0.00051 -0.00063 188 23 H 1S -0.00167 -0.00642 0.00977 -0.01278 -0.00786 189 2S -0.01069 -0.01042 0.01500 -0.03174 -0.01640 41 42 43 44 45 41 3PZ 0.05818 42 4XX 0.00024 0.00073 43 4YY 0.00086 0.00012 0.00115 44 4ZZ -0.00118 0.00023 -0.00055 0.00110 45 4XY -0.00152 0.00013 0.00010 -0.00021 0.00077 46 4XZ -0.00329 0.00011 0.00028 -0.00017 0.00002 47 4YZ 0.00261 0.00002 -0.00006 0.00015 -0.00032 48 5 C 1S 0.00572 0.00197 0.00121 -0.00362 -0.00128 49 2S -0.03329 -0.00391 -0.00333 0.00684 0.00250 50 2PX 0.06023 0.00460 0.00045 -0.00425 0.00552 51 2PY 0.05154 0.00268 0.01327 -0.00905 0.00056 52 2PZ -0.01037 -0.00489 -0.00353 -0.00330 0.00434 53 3S -0.03123 -0.00338 -0.00245 0.00651 0.00289 54 3PX 0.03952 0.00206 0.00142 -0.00442 0.00489 55 3PY 0.01564 0.00127 0.00390 -0.00289 -0.00013 56 3PZ 0.00712 -0.00047 -0.00120 -0.00262 0.00337 57 4XX 0.00056 0.00031 -0.00012 0.00007 -0.00022 58 4YY 0.00071 -0.00004 0.00096 -0.00069 0.00013 59 4ZZ 0.00238 -0.00013 -0.00047 0.00016 -0.00017 60 4XY -0.00168 -0.00014 -0.00005 0.00002 0.00001 61 4XZ 0.00240 0.00008 0.00026 -0.00040 -0.00009 62 4YZ 0.00183 0.00041 -0.00008 0.00031 -0.00014 63 6 H 1S 0.01405 -0.00033 0.00812 -0.00390 0.00110 64 2S 0.02119 0.00003 0.00887 -0.00647 0.00127 65 7 C 1S -0.00236 -0.00035 -0.00016 0.00006 -0.00019 66 2S 0.00298 0.00054 0.00029 -0.00012 0.00042 67 2PX -0.01822 -0.00036 0.00029 -0.00036 0.00099 68 2PY 0.01600 -0.00008 0.00184 -0.00130 -0.00100 69 2PZ 0.00412 0.00076 -0.00088 0.00025 0.00074 70 3S 0.01167 0.00171 0.00200 -0.00190 0.00316 71 3PX -0.01062 -0.00035 0.00052 -0.00053 0.00054 72 3PY 0.01567 0.00007 0.00223 -0.00173 -0.00070 73 3PZ 0.00319 0.00046 -0.00037 -0.00022 0.00025 74 4XX 0.00065 0.00006 0.00001 -0.00005 0.00043 75 4YY 0.00018 0.00000 -0.00009 0.00003 -0.00006 76 4ZZ -0.00151 -0.00007 0.00003 0.00008 -0.00040 77 4XY 0.00093 -0.00001 0.00007 -0.00016 -0.00004 78 4XZ -0.00014 -0.00001 -0.00004 0.00002 0.00000 79 4YZ 0.00026 0.00005 -0.00002 0.00011 0.00006 80 8 H 1S -0.00566 -0.00017 0.00009 0.00061 -0.00118 81 2S -0.00732 -0.00039 -0.00011 0.00099 -0.00307 82 9 H 1S -0.00836 0.00027 -0.00023 0.00005 0.00205 83 2S 0.00074 0.00023 -0.00044 0.00039 0.00214 84 10 C 1S -0.00358 -0.00080 0.00084 -0.00123 -0.00009 85 2S 0.00673 0.00130 -0.00166 0.00202 0.00010 86 2PX 0.00045 -0.00055 0.00297 -0.00498 -0.00083 87 2PY -0.00697 0.00089 -0.00122 0.00142 0.00141 88 2PZ 0.01134 0.00258 -0.00318 0.00489 0.00066 89 3S -0.00728 0.00150 -0.00463 0.00425 -0.00151 90 3PX -0.00516 -0.00067 0.00172 -0.00267 0.00010 91 3PY -0.00016 0.00085 0.00016 0.00012 0.00119 92 3PZ 0.00544 0.00143 -0.00177 0.00201 -0.00006 93 4XX -0.00163 -0.00001 -0.00013 0.00034 -0.00024 94 4YY 0.00133 0.00005 0.00035 -0.00027 0.00006 95 4ZZ -0.00042 -0.00011 -0.00012 -0.00016 0.00026 96 4XY 0.00007 -0.00001 -0.00008 -0.00007 -0.00006 97 4XZ 0.00128 0.00005 0.00025 -0.00033 -0.00008 98 4YZ 0.00106 0.00009 0.00006 0.00005 0.00005 99 11 H 1S -0.00544 -0.00086 0.00025 -0.00164 0.00076 100 2S -0.00233 -0.00103 0.00042 -0.00286 0.00152 101 12 H 1S -0.00079 0.00050 0.00001 -0.00025 -0.00095 102 2S -0.00004 0.00001 0.00008 0.00050 -0.00208 103 13 H 1S 0.00236 0.00081 0.00186 0.00087 0.00413 104 2S 0.00209 0.00147 -0.00152 0.00200 0.00450 105 14 H 1S 0.06087 -0.00203 -0.00398 0.00567 -0.00596 106 2S 0.04161 0.00088 -0.00348 0.00600 -0.00552 107 15 C 1S -0.00183 -0.00009 0.00002 -0.00012 0.00007 108 2S 0.00465 0.00005 -0.00008 0.00036 -0.00038 109 2PX 0.00312 0.00001 0.00020 0.00074 -0.00013 110 2PY -0.00256 -0.00017 0.00003 0.00073 -0.00085 111 2PZ 0.00213 0.00037 0.00024 -0.00003 -0.00004 112 3S 0.00541 0.00004 -0.00007 0.00060 -0.00040 113 3PX -0.00728 0.00007 -0.00005 0.00013 0.00075 114 3PY -0.00533 -0.00030 -0.00019 0.00077 -0.00114 115 3PZ -0.00404 0.00023 -0.00008 -0.00071 0.00007 116 4XX -0.00156 0.00007 -0.00006 -0.00019 0.00006 117 4YY 0.00036 -0.00007 0.00001 0.00006 -0.00001 118 4ZZ 0.00054 0.00000 0.00006 0.00007 0.00001 119 4XY 0.00038 0.00005 0.00001 -0.00007 0.00009 120 4XZ -0.00147 0.00000 -0.00009 -0.00016 0.00003 121 4YZ -0.00071 0.00005 -0.00002 -0.00013 0.00014 122 16 H 1S -0.00765 0.00009 -0.00041 -0.00097 0.00025 123 2S -0.02105 0.00027 -0.00060 -0.00197 0.00113 124 17 H 1S 0.00599 0.00017 0.00029 0.00050 -0.00017 125 2S 0.00646 0.00001 0.00042 0.00117 0.00023 126 18 O 1S 0.00205 0.00009 0.00005 -0.00009 0.00039 127 2S -0.00568 -0.00030 -0.00012 0.00025 -0.00091 128 2PX -0.01803 0.00010 -0.00069 -0.00045 -0.00128 129 2PY -0.00503 -0.00007 -0.00036 0.00042 -0.00035 130 2PZ -0.01215 -0.00015 -0.00069 -0.00152 -0.00076 131 3S -0.00464 -0.00071 -0.00058 0.00027 -0.00184 132 3PX -0.01529 0.00000 -0.00055 -0.00055 -0.00063 133 3PY -0.00110 -0.00011 -0.00039 0.00036 -0.00066 134 3PZ -0.01449 -0.00016 -0.00043 -0.00104 -0.00052 135 4XX 0.00124 0.00003 0.00000 -0.00003 0.00005 136 4YY 0.00001 0.00001 0.00000 0.00003 -0.00008 137 4ZZ -0.00107 -0.00001 0.00005 0.00005 0.00003 138 4XY -0.00071 0.00001 -0.00002 -0.00004 -0.00002 139 4XZ -0.00001 0.00000 0.00001 -0.00003 0.00012 140 4YZ 0.00003 -0.00001 -0.00004 -0.00001 -0.00008 141 19 O 1S -0.00120 0.00003 0.00028 0.00067 -0.00020 142 2S 0.00429 0.00029 -0.00039 -0.00127 0.00052 143 2PX -0.01173 0.00189 -0.00082 -0.00346 0.00192 144 2PY -0.00846 -0.00082 -0.00040 -0.00045 -0.00018 145 2PZ -0.03940 0.00109 -0.00148 -0.00451 0.00238 146 3S 0.00850 0.00056 -0.00028 -0.00241 0.00047 147 3PX -0.01154 0.00131 -0.00044 -0.00271 0.00152 148 3PY -0.00897 -0.00067 -0.00032 -0.00014 0.00013 149 3PZ -0.02902 0.00086 -0.00085 -0.00364 0.00237 150 4XX -0.00044 -0.00003 -0.00010 0.00012 -0.00017 151 4YY 0.00067 0.00004 0.00003 0.00001 0.00003 152 4ZZ 0.00020 -0.00004 0.00006 0.00005 0.00013 153 4XY 0.00044 -0.00009 0.00003 0.00014 -0.00008 154 4XZ -0.00077 -0.00007 -0.00002 0.00007 -0.00003 155 4YZ 0.00129 -0.00002 0.00009 0.00013 -0.00005 156 20 C 1S -0.00327 -0.00073 -0.00019 -0.00079 0.00064 157 2S 0.01038 0.00068 -0.00014 0.00054 -0.00110 158 2PX 0.00666 -0.00075 -0.00203 0.00379 -0.00483 159 2PY 0.00129 0.00005 -0.00055 0.00138 -0.00092 160 2PZ 0.01236 -0.00027 -0.00171 0.00331 -0.00453 161 3S 0.01026 0.00014 -0.00167 0.00223 -0.00139 162 3PX 0.01177 0.00002 -0.00135 0.00275 -0.00429 163 3PY 0.00331 0.00001 0.00028 0.00112 -0.00220 164 3PZ 0.00582 -0.00049 -0.00116 0.00202 -0.00254 165 4XX 0.00088 -0.00008 0.00002 0.00034 -0.00016 166 4YY 0.00057 0.00000 0.00008 -0.00010 0.00001 167 4ZZ -0.00229 0.00003 -0.00005 -0.00020 0.00016 168 4XY -0.00286 -0.00001 0.00003 -0.00001 -0.00002 169 4XZ -0.00204 -0.00014 -0.00004 0.00024 -0.00009 170 4YZ -0.00225 -0.00004 -0.00001 -0.00005 -0.00005 171 21 H 1S 0.00166 0.00048 0.00024 -0.00076 0.00114 172 2S 0.00012 0.00043 0.00047 -0.00211 0.00285 173 22 C 1S -0.00510 -0.00013 -0.00010 0.00004 0.00000 174 2S 0.00932 0.00020 0.00011 -0.00016 -0.00028 175 2PX 0.04610 0.00029 -0.00035 0.00074 -0.00042 176 2PY -0.00076 0.00023 0.00051 -0.00118 0.00071 177 2PZ 0.03744 0.00057 -0.00016 0.00058 0.00046 178 3S 0.02020 0.00058 0.00130 -0.00033 -0.00078 179 3PX 0.03712 0.00019 -0.00030 0.00036 -0.00031 180 3PY -0.01205 -0.00002 0.00056 -0.00039 -0.00069 181 3PZ 0.02569 0.00055 0.00012 0.00040 -0.00021 182 4XX 0.00092 0.00000 0.00004 0.00008 0.00016 183 4YY 0.00063 0.00001 0.00000 0.00000 -0.00008 184 4ZZ -0.00198 -0.00004 -0.00003 -0.00006 0.00002 185 4XY 0.00013 -0.00005 -0.00008 0.00023 -0.00031 186 4XZ 0.00062 0.00002 0.00006 -0.00007 0.00031 187 4YZ 0.00050 -0.00004 -0.00008 0.00020 -0.00030 188 23 H 1S -0.00834 -0.00030 -0.00033 0.00053 -0.00141 189 2S -0.01833 -0.00041 -0.00052 0.00087 -0.00233 46 47 48 49 50 46 4XZ 0.00070 47 4YZ -0.00039 0.00134 48 5 C 1S 0.00125 0.00482 2.05494 49 2S -0.00243 -0.00896 -0.06108 0.32600 50 2PX -0.00985 0.00406 0.00137 0.00135 0.34894 51 2PY 0.00317 -0.00231 -0.00186 -0.00372 -0.01259 52 2PZ -0.00244 -0.00890 -0.00409 0.00570 -0.03323 53 3S 0.00010 -0.01073 -0.19678 0.28869 -0.04143 54 3PX -0.00561 0.00132 0.00513 -0.00814 0.20157 55 3PY -0.00002 -0.00060 0.00719 0.00824 0.02145 56 3PZ -0.00237 -0.00332 0.00797 -0.01694 0.04361 57 4XX 0.00014 0.00052 -0.01165 -0.01268 -0.00008 58 4YY 0.00045 -0.00038 -0.01845 0.00165 -0.00442 59 4ZZ -0.00046 0.00038 -0.01376 -0.00746 0.00382 60 4XY 0.00021 0.00005 0.00144 -0.00305 -0.00713 61 4XZ 0.00017 -0.00030 0.00268 -0.00572 0.00067 62 4YZ -0.00007 0.00039 0.00106 -0.00231 0.00357 63 6 H 1S 0.00250 -0.00540 -0.05974 0.11313 -0.03566 64 2S 0.00294 -0.00316 -0.01318 0.02654 -0.02582 65 7 C 1S 0.00011 0.00014 -0.00188 0.00452 0.00258 66 2S -0.00015 -0.00067 0.00482 -0.00915 -0.01152 67 2PX -0.00019 0.00117 -0.00233 0.01074 0.01516 68 2PY 0.00036 0.00007 0.01008 -0.02606 -0.02638 69 2PZ -0.00048 -0.00095 0.00332 -0.00979 -0.00894 70 3S -0.00127 -0.00103 -0.00249 -0.01275 0.02497 71 3PX -0.00016 0.00135 0.00056 0.00525 0.01173 72 3PY 0.00043 0.00022 0.00694 -0.02183 -0.01114 73 3PZ -0.00036 -0.00098 -0.00008 -0.00677 -0.00007 74 4XX -0.00007 0.00011 0.00016 -0.00042 0.00365 75 4YY 0.00001 -0.00010 -0.00049 0.00081 -0.00065 76 4ZZ 0.00004 0.00011 -0.00026 0.00065 -0.00200 77 4XY 0.00014 -0.00020 0.00116 -0.00266 -0.00330 78 4XZ 0.00002 -0.00009 -0.00026 0.00086 0.00015 79 4YZ -0.00013 0.00019 -0.00106 0.00215 0.00485 80 8 H 1S 0.00007 0.00062 -0.00412 0.01082 0.00465 81 2S 0.00015 0.00105 -0.00541 0.01200 0.00032 82 9 H 1S -0.00071 0.00073 -0.00198 0.00839 0.02437 83 2S -0.00074 0.00096 -0.00264 0.00790 0.03233 84 10 C 1S 0.00097 -0.00088 0.01244 -0.02357 -0.03606 85 2S -0.00212 0.00188 -0.02396 0.03949 0.07419 86 2PX 0.00441 -0.00294 0.04790 -0.10348 -0.10578 87 2PY -0.00173 0.00218 -0.02375 0.04950 0.08846 88 2PZ -0.00494 0.00270 -0.04592 0.09406 0.13904 89 3S -0.00276 0.00347 0.00574 0.02217 0.05712 90 3PX 0.00257 -0.00249 0.00940 -0.03226 -0.05668 91 3PY -0.00113 0.00223 -0.00508 0.00884 0.04983 92 3PZ -0.00265 0.00177 -0.00844 0.03021 0.07258 93 4XX 0.00028 0.00002 -0.00124 0.00155 -0.00791 94 4YY 0.00006 -0.00004 0.00066 -0.00218 -0.00160 95 4ZZ -0.00023 -0.00020 -0.00153 0.00225 0.00636 96 4XY 0.00010 -0.00004 0.00307 -0.00570 -0.00321 97 4XZ 0.00020 0.00006 0.00455 -0.00898 -0.00379 98 4YZ -0.00018 0.00002 -0.00296 0.00534 0.00633 99 11 H 1S 0.00061 -0.00052 0.00836 -0.01923 -0.00781 100 2S 0.00015 -0.00176 0.01324 -0.02578 0.00587 101 12 H 1S 0.00152 -0.00018 0.00784 -0.02317 -0.02370 102 2S 0.00261 -0.00057 0.01198 -0.02844 -0.06285 103 13 H 1S 0.00003 -0.00776 -0.00745 0.01733 0.00073 104 2S -0.00047 -0.00806 -0.01207 0.02472 0.00396 105 14 H 1S -0.00814 0.01198 0.01303 -0.02811 0.00993 106 2S -0.00607 0.01152 0.01856 -0.03297 0.02490 107 15 C 1S -0.00017 0.00003 0.00027 0.00024 0.00299 108 2S 0.00037 -0.00012 -0.00037 -0.00033 -0.00789 109 2PX 0.00031 0.00002 -0.00136 0.00248 -0.01146 110 2PY 0.00048 -0.00029 -0.00231 0.00451 -0.02135 111 2PZ -0.00002 -0.00005 -0.00019 0.00112 0.00274 112 3S 0.00059 -0.00008 -0.00011 -0.00143 -0.01462 113 3PX -0.00012 0.00037 -0.00091 0.00222 -0.00299 114 3PY 0.00051 -0.00010 -0.00177 0.00298 -0.02405 115 3PZ -0.00021 -0.00012 0.00031 -0.00114 0.01038 116 4XX -0.00005 -0.00002 0.00038 -0.00037 0.00278 117 4YY 0.00003 0.00001 -0.00008 0.00011 -0.00156 118 4ZZ 0.00000 0.00002 -0.00012 0.00031 -0.00053 119 4XY -0.00002 0.00002 0.00018 -0.00052 0.00176 120 4XZ -0.00003 -0.00001 0.00032 -0.00043 0.00163 121 4YZ -0.00003 0.00003 0.00046 -0.00087 0.00279 122 16 H 1S -0.00031 -0.00007 0.00153 -0.00249 0.01279 123 2S -0.00088 0.00011 0.00193 -0.00161 0.02779 124 17 H 1S 0.00018 0.00001 -0.00090 0.00132 -0.00531 125 2S 0.00014 0.00039 -0.00194 0.00386 -0.01245 126 18 O 1S 0.00001 0.00016 0.00002 -0.00146 0.00291 127 2S 0.00006 -0.00020 -0.00038 0.00284 -0.00861 128 2PX -0.00034 -0.00087 -0.00122 0.00717 -0.00222 129 2PY 0.00013 -0.00017 -0.00050 0.00170 -0.00768 130 2PZ -0.00058 -0.00064 -0.00102 0.00620 0.00801 131 3S 0.00001 -0.00139 0.00101 0.00705 -0.01492 132 3PX -0.00044 -0.00081 -0.00035 0.00720 0.00158 133 3PY 0.00009 -0.00040 -0.00003 0.00141 -0.00584 134 3PZ -0.00047 -0.00035 -0.00184 0.00706 0.00302 135 4XX 0.00001 0.00004 0.00036 -0.00081 0.00128 136 4YY 0.00003 0.00002 -0.00018 -0.00013 -0.00076 137 4ZZ 0.00001 0.00007 -0.00033 0.00024 -0.00126 138 4XY -0.00001 -0.00004 0.00006 0.00026 0.00034 139 4XZ 0.00000 0.00004 0.00003 -0.00020 0.00061 140 4YZ 0.00002 -0.00002 -0.00003 0.00005 -0.00071 141 19 O 1S 0.00018 -0.00005 -0.00086 0.00337 -0.01008 142 2S -0.00032 -0.00006 0.00268 -0.00669 0.02196 143 2PX -0.00084 0.00022 0.00889 -0.01757 0.06628 144 2PY -0.00034 -0.00009 0.00037 0.00094 -0.00086 145 2PZ -0.00090 -0.00001 0.00866 -0.01316 0.06208 146 3S -0.00121 0.00080 0.00061 -0.01747 0.05593 147 3PX -0.00093 0.00048 0.00484 -0.01409 0.05226 148 3PY -0.00014 -0.00010 -0.00011 0.00346 -0.00652 149 3PZ -0.00098 0.00000 0.00749 -0.00983 0.05297 150 4XX 0.00017 -0.00007 -0.00003 0.00044 -0.00442 151 4YY 0.00002 -0.00007 0.00025 0.00059 0.00045 152 4ZZ -0.00009 0.00001 0.00030 0.00092 0.00040 153 4XY 0.00003 -0.00004 -0.00038 0.00095 -0.00295 154 4XZ 0.00004 0.00001 -0.00027 0.00084 -0.00236 155 4YZ -0.00001 0.00001 -0.00036 0.00061 -0.00133 156 20 C 1S -0.00042 0.00008 -0.00178 0.00203 0.01015 157 2S 0.00088 -0.00014 0.00088 -0.01175 -0.01513 158 2PX 0.00371 -0.00084 -0.00337 0.00217 -0.09619 159 2PY 0.00057 -0.00005 0.00036 -0.00341 -0.02838 160 2PZ 0.00410 -0.00075 -0.00708 0.00896 -0.08498 161 3S 0.00138 -0.00157 0.01627 -0.00059 -0.03824 162 3PX 0.00247 0.00007 0.00364 -0.00783 -0.05825 163 3PY 0.00125 0.00037 -0.00003 -0.00570 -0.03775 164 3PZ 0.00261 -0.00142 0.00155 0.00701 -0.05984 165 4XX 0.00009 0.00004 -0.00145 0.00260 -0.00450 166 4YY -0.00003 -0.00002 -0.00025 -0.00060 0.00146 167 4ZZ -0.00007 0.00003 -0.00002 -0.00077 0.00198 168 4XY 0.00001 -0.00002 -0.00061 0.00158 -0.00189 169 4XZ 0.00012 0.00001 -0.00108 0.00262 -0.00601 170 4YZ 0.00003 -0.00003 -0.00072 0.00176 -0.00142 171 21 H 1S -0.00097 0.00011 0.00590 -0.01362 0.02038 172 2S -0.00166 -0.00013 0.00655 -0.01226 0.04794 173 22 C 1S -0.00007 -0.00005 -0.00087 0.00340 -0.00345 174 2S 0.00010 -0.00032 0.00284 -0.00361 0.00871 175 2PX 0.00113 0.00001 0.00614 -0.01796 0.00239 176 2PY -0.00026 0.00007 0.00131 -0.00281 0.01762 177 2PZ 0.00087 0.00003 0.00598 -0.01531 0.01207 178 3S 0.00070 0.00103 -0.00273 -0.01789 0.00113 179 3PX 0.00039 -0.00091 0.00469 -0.01285 0.00853 180 3PY 0.00028 0.00071 -0.00257 -0.00144 -0.01041 181 3PZ 0.00058 0.00087 0.00230 -0.01589 0.00857 182 4XX -0.00003 0.00005 -0.00010 0.00008 0.00067 183 4YY 0.00003 -0.00004 0.00014 -0.00011 -0.00040 184 4ZZ -0.00005 0.00001 -0.00016 0.00093 0.00007 185 4XY 0.00019 -0.00002 -0.00029 0.00009 -0.00546 186 4XZ -0.00005 0.00011 0.00012 -0.00031 0.00234 187 4YZ 0.00021 -0.00004 -0.00042 0.00030 -0.00522 188 23 H 1S 0.00031 -0.00024 -0.00232 0.00538 -0.01953 189 2S 0.00077 0.00015 -0.00405 0.00722 -0.03565 51 52 53 54 55 51 2PY 0.41139 52 2PZ -0.01965 0.39186 53 3S 0.00160 0.00462 0.29354 54 3PX 0.02642 0.03980 -0.03135 0.13460 55 3PY 0.13270 -0.01204 -0.00442 0.02086 0.05435 56 3PZ 0.00315 0.16554 -0.02127 0.05104 0.00138 57 4XX -0.00550 -0.00825 -0.01007 -0.00215 -0.00209 58 4YY 0.02175 -0.00238 0.00408 -0.00070 0.00642 59 4ZZ -0.00996 0.00780 -0.00795 0.00300 -0.00273 60 4XY -0.00232 0.00298 -0.00191 -0.00336 -0.00167 61 4XZ 0.00586 0.00628 -0.00466 0.00247 0.00207 62 4YZ 0.00095 -0.01163 -0.00248 0.00016 0.00083 63 6 H 1S 0.26354 -0.01524 0.11156 -0.00247 0.08502 64 2S 0.24292 0.00119 0.03260 0.00816 0.07297 65 7 C 1S -0.00948 -0.00507 0.00063 0.00005 -0.00297 66 2S 0.01815 0.01179 -0.00690 -0.00391 0.00873 67 2PX -0.00543 -0.01074 -0.01495 0.01466 0.02169 68 2PY 0.03534 0.01527 -0.02631 -0.01499 0.01262 69 2PZ 0.00623 0.01169 -0.01130 -0.00689 -0.01255 70 3S 0.08000 0.03942 -0.00945 0.02905 0.02681 71 3PX -0.00078 -0.01384 -0.01044 0.00962 0.01197 72 3PY 0.05358 0.01822 -0.01954 -0.00004 0.01613 73 3PZ 0.00805 0.01470 -0.00764 -0.00018 -0.00304 74 4XX 0.00128 0.00196 -0.00068 0.00402 0.00000 75 4YY -0.00189 -0.00247 0.00049 -0.00173 -0.00037 76 4ZZ -0.00081 -0.00116 0.00034 -0.00215 0.00033 77 4XY 0.00360 0.00442 -0.00074 -0.00167 -0.00002 78 4XZ -0.00083 -0.00124 0.00067 0.00003 0.00076 79 4YZ -0.00280 -0.00362 0.00239 0.00205 -0.00053 80 8 H 1S -0.01090 -0.01587 0.01435 -0.00147 0.00439 81 2S -0.02099 -0.02861 0.01288 -0.01138 0.00183 82 9 H 1S -0.00437 -0.00381 -0.00715 0.02215 0.00996 83 2S -0.01229 -0.00475 -0.00386 0.02883 0.00251 84 10 C 1S 0.02998 0.04416 0.00108 -0.00169 0.00483 85 2S -0.05503 -0.09016 0.01380 0.01259 -0.01502 86 2PX 0.09325 0.15607 -0.06879 -0.04388 0.00853 87 2PY -0.03189 -0.07093 0.03177 0.03958 -0.01132 88 2PZ -0.08294 -0.13093 0.09340 0.03897 -0.01735 89 3S -0.11781 -0.11981 -0.00959 -0.01347 -0.02719 90 3PX 0.04713 0.07739 -0.01392 -0.02374 0.00357 91 3PY 0.00330 -0.03351 0.00118 0.02542 -0.00175 92 3PZ -0.04278 -0.05938 0.02438 0.02246 -0.00471 93 4XX -0.00281 -0.00507 0.00362 -0.00668 -0.00209 94 4YY 0.00988 0.00164 -0.00155 0.00045 0.00350 95 4ZZ -0.00273 0.00848 -0.00028 0.00567 -0.00007 96 4XY -0.00243 0.00650 -0.00384 -0.00178 -0.00226 97 4XZ 0.00623 0.00419 -0.00794 -0.00103 0.00120 98 4YZ 0.00254 -0.00393 0.00518 0.00285 0.00178 99 11 H 1S 0.00217 0.03479 -0.03973 0.00862 -0.00045 100 2S 0.01066 0.08286 -0.04434 0.02829 0.00504 101 12 H 1S 0.00466 0.01467 -0.01004 -0.02695 -0.01210 102 2S 0.00793 0.01758 -0.00441 -0.04469 -0.01397 103 13 H 1S -0.01536 0.03355 0.03976 0.00069 -0.00618 104 2S -0.03064 0.06995 0.04599 0.00682 -0.01434 105 14 H 1S 0.00381 -0.04387 -0.05137 -0.00537 0.00706 106 2S -0.00038 -0.09600 -0.05570 -0.00627 0.00967 107 15 C 1S 0.00030 0.00114 -0.00368 0.00194 0.00126 108 2S -0.00138 -0.00188 0.00582 -0.00377 -0.00124 109 2PX -0.00154 -0.00335 0.01153 -0.00374 -0.00221 110 2PY -0.00326 -0.00771 0.01394 -0.01394 0.00028 111 2PZ 0.00073 0.00114 0.00543 0.00371 -0.00570 112 3S -0.00083 -0.00543 0.00443 -0.00692 -0.00087 113 3PX -0.00133 -0.00394 0.00018 -0.00163 0.00249 114 3PY -0.00635 -0.01166 0.00333 -0.01833 -0.00134 115 3PZ 0.00087 0.00565 -0.00744 0.00652 0.00362 116 4XX 0.00051 0.00110 -0.00272 0.00166 0.00214 117 4YY -0.00022 -0.00039 0.00080 -0.00111 -0.00083 118 4ZZ -0.00017 -0.00010 0.00177 -0.00018 -0.00125 119 4XY 0.00062 0.00083 0.00033 0.00147 0.00048 120 4XZ 0.00015 0.00077 -0.00332 0.00067 0.00188 121 4YZ 0.00053 0.00119 -0.00359 0.00202 0.00136 122 16 H 1S 0.00197 0.00486 -0.01619 0.00530 0.01053 123 2S 0.00339 0.00985 -0.02883 0.01288 0.01948 124 17 H 1S -0.00104 -0.00239 0.01208 -0.00158 -0.00876 125 2S -0.00333 -0.00850 0.02082 -0.00649 -0.01473 126 18 O 1S 0.00133 0.00101 0.00457 0.00208 -0.00260 127 2S -0.00305 -0.00527 -0.01157 -0.00614 0.00614 128 2PX -0.00519 -0.00202 -0.01280 -0.00674 0.01517 129 2PY -0.00657 -0.00397 -0.00840 -0.00805 -0.00077 130 2PZ 0.00389 0.00418 -0.00221 -0.00040 0.01151 131 3S -0.00945 0.00559 -0.00784 -0.01130 0.00440 132 3PX -0.00442 0.00312 -0.00780 -0.00337 0.01144 133 3PY -0.00675 -0.00124 -0.00525 -0.00639 -0.00116 134 3PZ 0.00182 -0.00072 -0.00101 -0.00407 0.00956 135 4XX 0.00060 0.00032 -0.00078 0.00132 0.00004 136 4YY 0.00003 -0.00104 -0.00018 -0.00066 0.00002 137 4ZZ -0.00029 -0.00124 0.00069 -0.00124 -0.00035 138 4XY 0.00010 0.00031 -0.00056 0.00016 0.00050 139 4XZ 0.00015 0.00021 -0.00010 0.00064 -0.00005 140 4YZ -0.00019 -0.00044 0.00019 -0.00054 0.00017 141 19 O 1S -0.00120 -0.00238 0.00144 -0.00263 0.00206 142 2S 0.00204 0.00742 0.00390 0.00683 -0.00694 143 2PX 0.01290 0.02471 -0.04868 0.04552 0.02806 144 2PY -0.00425 -0.00146 -0.02108 -0.01180 -0.00719 145 2PZ 0.01558 0.02920 -0.09211 0.03825 0.05303 146 3S 0.00874 0.00523 -0.02044 0.02387 -0.00109 147 3PX 0.01129 0.01697 -0.04105 0.03456 0.02404 148 3PY -0.00475 -0.00072 -0.00959 -0.01158 -0.00613 149 3PZ 0.01507 0.02887 -0.06528 0.03393 0.03855 150 4XX -0.00134 -0.00168 0.00033 -0.00301 -0.00034 151 4YY 0.00067 0.00094 0.00178 0.00115 0.00060 152 4ZZ -0.00037 0.00115 0.00200 0.00059 -0.00102 153 4XY -0.00044 -0.00067 0.00204 -0.00209 -0.00096 154 4XZ -0.00032 -0.00077 0.00053 -0.00173 -0.00002 155 4YZ 0.00013 -0.00079 0.00375 -0.00076 -0.00165 156 20 C 1S 0.00432 0.00361 0.00643 -0.00003 0.00140 157 2S -0.00318 -0.00713 -0.00115 -0.00217 -0.00542 158 2PX -0.03274 -0.05344 -0.00328 -0.06340 -0.00958 159 2PY -0.01781 -0.01151 -0.00310 -0.01665 0.00035 160 2PZ -0.02216 -0.05578 0.03657 -0.06051 -0.02169 161 3S -0.03810 0.00096 0.01385 -0.01594 -0.01742 162 3PX -0.02308 -0.04995 -0.00397 -0.04197 -0.00784 163 3PY 0.00623 -0.02707 -0.00071 -0.02790 -0.00033 164 3PZ -0.01612 -0.01992 0.01977 -0.03870 -0.01251 165 4XX -0.00217 -0.00488 0.00639 -0.00378 -0.00275 166 4YY 0.00225 0.00099 -0.00161 0.00109 0.00074 167 4ZZ 0.00006 0.00252 -0.00389 0.00146 0.00224 168 4XY 0.00082 -0.00154 -0.00038 -0.00156 0.00189 169 4XZ -0.00200 -0.00294 0.00234 -0.00458 -0.00115 170 4YZ 0.00062 -0.00120 0.00168 -0.00232 0.00026 171 21 H 1S 0.00124 0.02040 -0.02749 0.02254 0.01069 172 2S 0.01065 0.04126 -0.03277 0.04295 0.01626 173 22 C 1S -0.00462 -0.00223 -0.00191 -0.00291 0.00120 174 2S 0.00685 0.00600 -0.00263 0.00729 0.00026 175 2PX 0.00664 0.00500 0.00496 0.01484 -0.01266 176 2PY 0.01472 0.00875 -0.00300 0.01430 -0.00282 177 2PZ 0.00694 0.00835 -0.00920 0.02574 -0.00905 178 3S 0.04084 -0.00820 -0.00974 0.00298 0.00289 179 3PX 0.00807 0.02081 0.00119 0.01712 -0.00775 180 3PY 0.01209 -0.01394 -0.00633 -0.01235 0.00361 181 3PZ 0.00736 -0.00722 -0.00802 0.01411 -0.00454 182 4XX -0.00035 0.00020 0.00043 0.00098 -0.00086 183 4YY 0.00008 -0.00049 0.00088 -0.00024 -0.00030 184 4ZZ -0.00083 -0.00005 -0.00051 -0.00054 0.00100 185 4XY -0.00217 -0.00308 -0.00001 -0.00373 -0.00080 186 4XZ 0.00092 0.00171 0.00077 0.00234 -0.00078 187 4YZ -0.00158 -0.00311 0.00202 -0.00404 -0.00121 188 23 H 1S -0.00854 -0.01188 0.00796 -0.02138 0.00249 189 2S -0.01617 -0.03079 0.00731 -0.03644 0.00298 56 57 58 59 60 56 3PZ 0.08687 57 4XX -0.00292 0.00127 58 4YY -0.00124 -0.00040 0.00185 59 4ZZ 0.00383 0.00022 -0.00083 0.00134 60 4XY 0.00000 0.00012 -0.00016 0.00014 0.00038 61 4XZ 0.00273 -0.00009 0.00034 0.00007 -0.00002 62 4YZ -0.00367 0.00033 -0.00008 -0.00006 -0.00024 63 6 H 1S -0.01081 -0.00811 0.01662 -0.01016 -0.00237 64 2S 0.00332 -0.00547 0.01575 -0.00812 -0.00162 65 7 C 1S -0.00496 0.00045 -0.00142 0.00046 0.00079 66 2S 0.00965 -0.00095 0.00319 -0.00115 -0.00142 67 2PX -0.02705 0.00047 -0.00069 0.00134 0.00048 68 2PY 0.01784 -0.00243 0.00808 -0.00239 -0.00547 69 2PZ 0.01018 -0.00109 0.00084 -0.00022 -0.00059 70 3S 0.03635 -0.00264 0.00575 -0.00201 -0.00197 71 3PX -0.01674 -0.00002 0.00022 0.00031 0.00015 72 3PY 0.01327 -0.00159 0.00556 -0.00155 -0.00250 73 3PZ 0.01048 -0.00061 0.00032 0.00032 -0.00042 74 4XX 0.00058 -0.00003 -0.00010 0.00014 0.00020 75 4YY -0.00042 0.00006 0.00009 -0.00005 -0.00026 76 4ZZ -0.00125 0.00010 -0.00023 0.00002 0.00012 77 4XY 0.00246 0.00019 0.00016 -0.00019 0.00005 78 4XZ -0.00127 0.00006 -0.00006 0.00004 0.00001 79 4YZ -0.00114 0.00022 -0.00012 -0.00025 -0.00011 80 8 H 1S -0.00935 0.00148 -0.00152 -0.00049 0.00075 81 2S -0.01853 0.00239 -0.00248 -0.00055 0.00054 82 9 H 1S -0.01260 -0.00032 -0.00102 0.00150 0.00086 83 2S -0.01210 -0.00043 -0.00202 0.00252 0.00114 84 10 C 1S 0.00524 -0.00217 0.00156 -0.00143 0.00239 85 2S -0.01805 0.00325 -0.00345 0.00169 -0.00462 86 2PX 0.05917 0.00835 0.00282 -0.00375 0.00337 87 2PY -0.02975 0.00373 -0.00945 0.00316 0.00344 88 2PZ -0.04187 0.00581 -0.00289 -0.00993 -0.00554 89 3S -0.03146 0.00542 -0.00724 0.00263 -0.00422 90 3PX 0.02816 0.00303 0.00228 -0.00258 0.00160 91 3PY -0.00869 0.00205 -0.00365 0.00115 0.00156 92 3PZ -0.01695 0.00314 -0.00214 -0.00367 -0.00259 93 4XX -0.00403 0.00072 -0.00025 -0.00050 0.00023 94 4YY 0.00121 -0.00030 0.00084 -0.00035 -0.00017 95 4ZZ 0.00431 -0.00057 -0.00041 0.00080 0.00011 96 4XY 0.00329 0.00043 -0.00024 0.00003 0.00014 97 4XZ 0.00202 0.00031 0.00014 0.00018 0.00017 98 4YZ -0.00106 0.00007 0.00018 -0.00051 -0.00025 99 11 H 1S 0.01726 -0.00315 -0.00269 0.00875 0.00196 100 2S 0.03715 -0.00459 -0.00207 0.00871 0.00230 101 12 H 1S 0.00690 0.00852 -0.00239 -0.00292 0.00078 102 2S -0.00202 0.00744 -0.00166 -0.00322 0.00206 103 13 H 1S 0.02891 -0.00008 -0.00252 0.00052 -0.00010 104 2S 0.04556 -0.00094 -0.00366 0.00154 -0.00001 105 14 H 1S -0.01815 0.00274 -0.00556 0.00658 -0.00010 106 2S -0.03605 0.00426 -0.00527 0.00407 -0.00095 107 15 C 1S 0.00180 0.00012 0.00016 0.00000 -0.00009 108 2S -0.00621 -0.00003 -0.00029 0.00021 0.00009 109 2PX -0.01195 -0.00057 0.00007 0.00019 0.00001 110 2PY -0.01123 -0.00046 0.00011 -0.00036 0.00032 111 2PZ 0.00117 -0.00027 0.00020 0.00013 -0.00026 112 3S -0.00892 0.00036 -0.00018 0.00015 0.00023 113 3PX -0.00282 -0.00001 0.00014 -0.00032 0.00004 114 3PY -0.01094 0.00026 -0.00009 -0.00034 0.00020 115 3PZ 0.00588 0.00012 0.00009 0.00010 -0.00030 116 4XX 0.00122 0.00011 0.00000 -0.00001 -0.00007 117 4YY -0.00030 -0.00008 0.00002 0.00000 0.00007 118 4ZZ -0.00035 -0.00006 0.00000 -0.00003 -0.00001 119 4XY 0.00065 -0.00003 -0.00001 0.00002 0.00002 120 4XZ 0.00154 0.00013 -0.00001 0.00001 0.00000 121 4YZ 0.00160 0.00013 -0.00004 0.00006 0.00000 122 16 H 1S 0.00920 0.00061 -0.00012 -0.00010 -0.00014 123 2S 0.01836 0.00067 0.00015 -0.00040 -0.00043 124 17 H 1S -0.00401 -0.00031 -0.00002 0.00003 -0.00004 125 2S -0.00776 -0.00056 -0.00005 -0.00026 0.00022 126 18 O 1S 0.00092 -0.00012 -0.00012 -0.00010 0.00009 127 2S -0.00469 0.00034 0.00021 0.00019 -0.00022 128 2PX -0.00523 0.00028 0.00017 -0.00013 -0.00113 129 2PY -0.00886 0.00028 -0.00052 0.00023 -0.00053 130 2PZ 0.00887 -0.00064 0.00104 -0.00054 -0.00061 131 3S 0.00201 -0.00003 0.00004 0.00037 -0.00019 132 3PX 0.00045 -0.00008 0.00017 -0.00021 -0.00088 133 3PY -0.00584 0.00023 -0.00054 0.00038 -0.00043 134 3PZ 0.00421 -0.00059 0.00085 -0.00068 -0.00053 135 4XX 0.00027 0.00006 -0.00001 0.00007 0.00002 136 4YY -0.00119 0.00002 -0.00001 0.00001 -0.00003 137 4ZZ -0.00071 -0.00001 0.00000 -0.00008 0.00001 138 4XY 0.00023 -0.00001 0.00003 -0.00002 -0.00002 139 4XZ 0.00038 0.00001 0.00000 -0.00001 0.00003 140 4YZ -0.00034 0.00004 0.00001 0.00000 0.00000 141 19 O 1S -0.00641 0.00006 0.00031 0.00003 0.00009 142 2S 0.01295 -0.00007 -0.00072 -0.00014 -0.00028 143 2PX 0.03114 0.00328 -0.00077 0.00034 -0.00102 144 2PY 0.01288 0.00016 0.00000 -0.00011 -0.00006 145 2PZ 0.04296 0.00251 0.00015 0.00078 -0.00019 146 3S 0.02509 -0.00018 -0.00078 0.00104 -0.00071 147 3PX 0.02364 0.00191 -0.00033 0.00043 -0.00084 148 3PY 0.00743 -0.00012 0.00010 -0.00035 0.00010 149 3PZ 0.03637 0.00158 0.00028 0.00031 -0.00031 150 4XX -0.00159 0.00023 -0.00008 -0.00007 0.00009 151 4YY -0.00051 -0.00007 0.00004 -0.00002 -0.00001 152 4ZZ 0.00014 -0.00017 0.00001 -0.00003 -0.00003 153 4XY -0.00127 -0.00014 0.00002 -0.00001 0.00002 154 4XZ -0.00067 -0.00003 0.00005 -0.00005 0.00005 155 4YZ -0.00120 -0.00017 0.00004 -0.00006 -0.00001 156 20 C 1S 0.00539 -0.00117 0.00008 -0.00041 -0.00011 157 2S -0.00890 0.00203 -0.00132 0.00005 0.00072 158 2PX -0.04566 0.00413 -0.00200 0.00061 0.00214 159 2PY -0.02345 0.00260 -0.00199 0.00069 -0.00057 160 2PZ -0.04283 0.00356 -0.00090 -0.00120 0.00182 161 3S -0.01386 0.00247 -0.00286 0.00019 0.00121 162 3PX -0.03717 0.00353 -0.00204 0.00070 0.00115 163 3PY -0.02218 0.00196 0.00003 -0.00085 0.00008 164 3PZ -0.02311 0.00187 -0.00072 -0.00039 0.00128 165 4XX -0.00391 -0.00016 0.00001 -0.00010 -0.00002 166 4YY 0.00119 -0.00007 0.00015 0.00002 -0.00001 167 4ZZ 0.00186 0.00014 -0.00003 0.00004 -0.00003 168 4XY -0.00098 -0.00005 0.00011 -0.00014 -0.00001 169 4XZ -0.00211 -0.00007 0.00007 -0.00016 0.00011 170 4YZ 0.00021 -0.00008 0.00014 -0.00021 -0.00003 171 21 H 1S 0.00693 0.00073 -0.00119 0.00145 -0.00043 172 2S 0.02356 -0.00068 -0.00045 0.00205 -0.00066 173 22 C 1S -0.00259 0.00024 -0.00007 0.00001 -0.00027 174 2S 0.00498 -0.00030 0.00036 0.00038 0.00025 175 2PX -0.00067 0.00127 -0.00064 0.00194 0.00123 176 2PY 0.01855 -0.00119 0.00103 -0.00083 0.00074 177 2PZ -0.00178 0.00139 -0.00063 0.00185 0.00073 178 3S -0.00038 0.00013 0.00170 0.00004 0.00048 179 3PX 0.00678 0.00034 -0.00053 0.00198 0.00048 180 3PY -0.00140 0.00014 0.00098 -0.00133 0.00017 181 3PZ -0.00697 0.00142 -0.00051 0.00116 0.00049 182 4XX -0.00015 -0.00003 -0.00004 0.00004 -0.00002 183 4YY -0.00009 0.00002 -0.00001 -0.00003 0.00003 184 4ZZ -0.00011 0.00000 0.00001 -0.00004 -0.00007 185 4XY -0.00275 0.00022 -0.00012 0.00002 0.00009 186 4XZ 0.00178 -0.00009 0.00006 -0.00003 0.00008 187 4YZ -0.00259 0.00017 -0.00007 -0.00005 0.00009 188 23 H 1S -0.01045 0.00033 -0.00020 -0.00034 -0.00021 189 2S -0.02163 0.00129 -0.00042 -0.00109 -0.00013 61 62 63 64 65 61 4XZ 0.00090 62 4YZ -0.00012 0.00071 63 6 H 1S 0.00185 -0.00063 0.21689 64 2S 0.00344 -0.00083 0.17480 0.16312 65 7 C 1S -0.00011 -0.00080 -0.00735 -0.00920 2.05093 66 2S 0.00021 0.00154 0.01455 0.01851 -0.05356 67 2PX 0.00108 -0.00075 -0.00327 -0.01493 -0.00216 68 2PY 0.00207 0.00493 0.03619 0.05935 0.00197 69 2PZ -0.00078 0.00059 0.00279 0.01378 0.00106 70 3S 0.00035 0.00156 0.04866 0.05328 -0.18821 71 3PX 0.00028 -0.00036 0.00061 -0.00390 0.00084 72 3PY 0.00257 0.00195 0.03681 0.04916 -0.00045 73 3PZ -0.00025 0.00007 0.00265 0.00732 0.00065 74 4XX 0.00013 -0.00011 -0.00016 0.00001 -0.01716 75 4YY -0.00024 0.00023 -0.00012 0.00025 -0.01550 76 4ZZ -0.00004 -0.00014 -0.00078 -0.00199 -0.01720 77 4XY 0.00006 -0.00017 0.00162 0.00254 0.00095 78 4XZ 0.00006 -0.00001 -0.00031 -0.00110 -0.00087 79 4YZ -0.00007 0.00011 -0.00123 -0.00178 -0.00108 80 8 H 1S -0.00039 -0.00062 -0.00710 -0.01833 -0.05232 81 2S -0.00038 -0.00067 -0.01349 -0.02634 -0.00563 82 9 H 1S 0.00039 -0.00054 -0.00553 -0.01300 -0.05287 83 2S 0.00120 -0.00035 -0.01238 -0.01780 -0.00681 84 10 C 1S 0.00437 -0.00280 0.01192 0.01495 0.01005 85 2S -0.00808 0.00538 -0.02350 -0.02651 -0.01959 86 2PX 0.00314 -0.00632 0.02590 0.05280 0.00333 87 2PY -0.00565 -0.00256 -0.03152 -0.05873 0.06220 88 2PZ -0.00345 0.00441 -0.02255 -0.04427 -0.00196 89 3S -0.01029 0.00641 -0.07034 -0.07135 0.00743 90 3PX 0.00109 -0.00361 0.02243 0.03188 0.00123 91 3PY -0.00312 -0.00078 -0.00898 -0.01737 0.01339 92 3PZ -0.00117 0.00221 -0.01991 -0.02753 -0.00141 93 4XX -0.00024 -0.00007 -0.00107 -0.00228 0.00213 94 4YY 0.00032 0.00012 0.00654 0.00714 -0.00691 95 4ZZ 0.00005 -0.00032 -0.00226 -0.00258 0.00191 96 4XY 0.00001 -0.00019 -0.00353 -0.00143 0.00027 97 4XZ 0.00018 -0.00010 0.00070 0.00284 0.00003 98 4YZ 0.00001 0.00011 0.00328 0.00149 -0.00016 99 11 H 1S -0.00197 -0.00112 -0.01313 -0.00817 0.00750 100 2S 0.00141 -0.00287 -0.01111 -0.00322 0.00827 101 12 H 1S -0.00298 -0.00156 -0.00866 -0.00364 0.00849 102 2S -0.00037 -0.00201 -0.00561 -0.00187 0.01082 103 13 H 1S 0.00007 0.00104 -0.00954 -0.02017 -0.00724 104 2S 0.00003 0.00036 -0.01804 -0.02680 -0.00969 105 14 H 1S -0.00402 0.00406 -0.02322 -0.02780 -0.00076 106 2S -0.00382 0.00629 -0.02695 -0.03281 -0.00031 107 15 C 1S -0.00028 -0.00002 0.00010 0.00086 -0.00054 108 2S 0.00103 0.00011 -0.00067 -0.00313 0.00146 109 2PX 0.00039 0.00014 0.00114 -0.00343 0.00150 110 2PY -0.00031 0.00006 0.00163 -0.00631 -0.00098 111 2PZ -0.00035 -0.00013 0.00106 0.00331 -0.00051 112 3S 0.00132 0.00028 -0.00023 -0.00303 0.00214 113 3PX -0.00112 0.00004 0.00044 -0.00209 -0.00085 114 3PY -0.00033 0.00009 -0.00108 -0.00436 -0.00014 115 3PZ -0.00019 -0.00027 -0.00048 0.00068 -0.00081 116 4XX -0.00008 -0.00004 -0.00008 -0.00033 -0.00030 117 4YY 0.00004 0.00001 0.00007 0.00029 0.00022 118 4ZZ -0.00008 -0.00002 0.00010 0.00030 -0.00011 119 4XY 0.00005 0.00001 0.00008 -0.00018 -0.00013 120 4XZ 0.00002 -0.00003 -0.00028 -0.00021 -0.00006 121 4YZ 0.00017 0.00001 -0.00034 0.00030 -0.00009 122 16 H 1S -0.00018 -0.00016 -0.00109 -0.00100 -0.00114 123 2S -0.00174 -0.00049 -0.00069 -0.00061 -0.00344 124 17 H 1S 0.00001 0.00002 0.00047 0.00155 0.00011 125 2S -0.00094 0.00021 0.00051 0.00166 -0.00052 126 18 O 1S 0.00001 0.00003 0.00034 0.00124 0.00044 127 2S 0.00001 0.00002 -0.00088 -0.00302 -0.00137 128 2PX -0.00181 -0.00051 -0.00065 -0.00816 -0.00296 129 2PY 0.00036 -0.00004 -0.00349 -0.00104 0.00165 130 2PZ -0.00291 -0.00067 0.00569 -0.00003 0.00003 131 3S 0.00034 -0.00034 -0.00296 -0.00582 -0.00054 132 3PX -0.00170 -0.00056 -0.00011 -0.00565 -0.00206 133 3PY 0.00067 -0.00006 -0.00390 -0.00233 0.00172 134 3PZ -0.00291 -0.00055 0.00487 -0.00050 -0.00059 135 4XX 0.00018 0.00003 -0.00010 0.00025 0.00012 136 4YY 0.00004 0.00002 0.00003 -0.00002 -0.00010 137 4ZZ -0.00017 -0.00001 0.00005 -0.00007 -0.00034 138 4XY -0.00010 -0.00002 0.00015 0.00003 -0.00009 139 4XZ 0.00000 0.00000 -0.00001 0.00015 -0.00013 140 4YZ -0.00002 -0.00001 -0.00004 -0.00035 0.00005 141 19 O 1S -0.00002 0.00011 0.00125 -0.00309 0.00015 142 2S 0.00003 -0.00026 -0.00261 0.00678 -0.00020 143 2PX 0.00068 -0.00025 -0.00526 -0.00002 -0.00393 144 2PY -0.00041 -0.00032 -0.00239 0.01304 0.00083 145 2PZ 0.00165 -0.00033 -0.00184 0.00160 -0.00361 146 3S 0.00046 0.00033 -0.00517 0.01142 -0.00063 147 3PX 0.00008 -0.00012 -0.00311 0.00016 -0.00366 148 3PY -0.00087 -0.00035 -0.00103 0.00824 0.00033 149 3PZ 0.00070 -0.00054 0.00062 0.00427 -0.00369 150 4XX 0.00016 0.00002 -0.00048 -0.00078 0.00027 151 4YY 0.00008 -0.00002 0.00063 -0.00041 0.00008 152 4ZZ -0.00015 -0.00008 0.00014 0.00015 -0.00004 153 4XY 0.00003 -0.00001 0.00034 0.00006 0.00015 154 4XZ -0.00011 -0.00001 0.00032 -0.00008 0.00001 155 4YZ -0.00017 0.00001 0.00055 0.00024 0.00000 156 20 C 1S -0.00101 -0.00033 0.00352 0.00299 -0.00111 157 2S 0.00281 0.00076 -0.00613 -0.00426 0.00181 158 2PX 0.00601 0.00200 -0.01583 -0.02177 0.00869 159 2PY 0.00293 -0.00008 -0.01299 -0.01746 0.00054 160 2PZ 0.00182 0.00168 -0.00547 -0.01239 0.00636 161 3S 0.00361 0.00034 -0.02334 -0.02506 0.00590 162 3PX 0.00414 0.00204 -0.01586 -0.01979 0.00658 163 3PY 0.00154 0.00065 0.00394 0.00221 0.00087 164 3PZ 0.00210 0.00043 -0.00445 -0.00895 0.00573 165 4XX -0.00029 0.00009 0.00013 -0.00085 -0.00012 166 4YY 0.00009 0.00000 0.00115 0.00170 0.00005 167 4ZZ -0.00001 -0.00010 -0.00051 -0.00047 -0.00043 168 4XY -0.00024 -0.00002 0.00130 0.00010 -0.00017 169 4XZ -0.00027 0.00001 0.00029 -0.00036 0.00013 170 4YZ -0.00044 -0.00005 0.00132 0.00092 -0.00020 171 21 H 1S 0.00289 -0.00033 -0.00755 -0.00513 -0.00055 172 2S 0.00206 -0.00100 -0.00284 0.00157 -0.00210 173 22 C 1S -0.00049 -0.00025 -0.00158 -0.00290 -0.00252 174 2S 0.00107 0.00040 0.00237 0.00462 0.00480 175 2PX 0.00619 0.00130 -0.00430 0.00196 0.00742 176 2PY -0.00141 0.00016 0.00874 0.01591 -0.00329 177 2PZ 0.00555 0.00105 -0.00434 0.00488 0.00118 178 3S 0.00209 0.00116 0.01883 0.02529 0.00751 179 3PX 0.00506 0.00053 -0.00227 0.00329 0.00620 180 3PY -0.00188 0.00013 0.00882 0.00983 -0.00413 181 3PZ 0.00352 0.00100 -0.00334 0.00171 0.00045 182 4XX 0.00011 0.00003 -0.00027 0.00020 -0.00102 183 4YY 0.00004 0.00003 0.00011 0.00003 0.00005 184 4ZZ -0.00023 -0.00008 -0.00015 -0.00073 -0.00016 185 4XY 0.00026 0.00010 -0.00109 -0.00139 0.00019 186 4XZ -0.00006 -0.00001 0.00042 0.00109 0.00002 187 4YZ 0.00011 0.00008 -0.00054 -0.00106 0.00076 188 23 H 1S -0.00086 -0.00012 -0.00200 -0.00900 0.00421 189 2S -0.00197 -0.00006 -0.00474 -0.01453 0.00015 66 67 68 69 70 66 2S 0.30675 67 2PX 0.00247 0.39946 68 2PY -0.00049 -0.00273 0.38112 69 2PZ -0.00015 0.00826 0.00399 0.40015 70 3S 0.28344 -0.02739 0.00449 0.02951 0.31660 71 3PX 0.00408 0.18488 -0.00135 -0.00023 -0.01343 72 3PY -0.00297 -0.00883 0.17478 0.00087 0.00454 73 3PZ -0.00479 -0.00273 0.00166 0.17903 0.01441 74 4XX -0.00165 0.01424 -0.00838 0.01103 0.00061 75 4YY -0.00526 -0.00118 0.01525 0.00027 -0.00513 76 4ZZ -0.00155 -0.00941 -0.01006 -0.01440 -0.00144 77 4XY -0.00184 -0.01373 0.00047 -0.00100 -0.00145 78 4XZ 0.00221 0.01148 -0.00052 -0.00893 0.00055 79 4YZ 0.00202 -0.00121 -0.00054 -0.01458 0.00172 80 8 H 1S 0.10153 -0.05696 -0.09050 -0.24608 0.07881 81 2S 0.02059 -0.05725 -0.07751 -0.22659 -0.00345 82 9 H 1S 0.10266 0.24468 -0.08046 0.06957 0.08698 83 2S 0.02188 0.21796 -0.06585 0.06415 0.00977 84 10 C 1S -0.01959 0.00333 -0.06220 -0.00193 0.00743 85 2S 0.03093 -0.00748 0.12851 0.00414 0.01043 86 2PX -0.00747 0.00232 -0.00259 -0.00518 -0.00699 87 2PY -0.12851 0.00261 -0.31517 0.00041 -0.12405 88 2PZ 0.00420 -0.00518 -0.00028 0.00448 0.00174 89 3S 0.01043 -0.00699 0.12405 0.00170 -0.02347 90 3PX -0.00546 -0.00955 0.00030 0.00000 -0.00318 91 3PY -0.04076 -0.01498 -0.14739 0.00996 -0.02728 92 3PZ 0.00470 0.00257 -0.00424 -0.00656 0.00286 93 4XX -0.00499 -0.00014 -0.00739 -0.00084 -0.00733 94 4YY 0.01194 0.00050 0.00832 -0.00006 0.01334 95 4ZZ -0.00471 0.00084 -0.00779 -0.00005 -0.00345 96 4XY -0.00034 -0.01106 -0.00012 -0.00061 -0.00013 97 4XZ -0.00021 -0.00040 0.00087 0.00033 0.00019 98 4YZ 0.00014 -0.00058 -0.00014 -0.01102 0.00029 99 11 H 1S -0.01927 0.00769 -0.02962 0.02139 -0.02028 100 2S -0.01896 0.02008 -0.05419 0.03579 -0.01039 101 12 H 1S -0.02092 -0.02233 -0.02680 -0.00812 -0.03330 102 2S -0.02313 -0.03249 -0.05106 -0.01877 -0.03855 103 13 H 1S 0.01592 -0.02367 -0.01141 0.02600 0.04112 104 2S 0.02215 -0.04597 -0.01667 0.05317 0.05160 105 14 H 1S 0.00122 -0.00236 0.00106 0.00145 0.00394 106 2S 0.00002 0.00181 0.00123 -0.00429 0.00087 107 15 C 1S 0.00085 -0.00145 -0.00079 0.00008 0.00408 108 2S -0.00316 0.00494 0.00162 -0.00043 -0.01164 109 2PX -0.00258 0.00379 0.00213 0.00052 -0.01697 110 2PY 0.00131 -0.00601 -0.00249 -0.00263 0.00749 111 2PZ 0.00143 -0.00241 -0.00040 -0.00197 0.00015 112 3S -0.00368 0.00726 0.00446 -0.00090 -0.01288 113 3PX 0.00243 -0.00254 0.00088 0.00502 0.00460 114 3PY 0.00061 -0.00593 -0.00186 -0.00317 -0.00563 115 3PZ 0.00134 -0.00148 -0.00003 0.00105 0.00581 116 4XX 0.00069 -0.00092 0.00011 0.00026 0.00219 117 4YY -0.00059 0.00083 -0.00006 -0.00003 -0.00108 118 4ZZ 0.00020 -0.00015 -0.00007 -0.00029 -0.00025 119 4XY -0.00007 0.00021 0.00007 0.00022 0.00194 120 4XZ 0.00001 -0.00004 -0.00004 0.00048 0.00198 121 4YZ 0.00026 0.00002 0.00008 -0.00009 -0.00025 122 16 H 1S 0.00218 -0.00313 0.00017 0.00208 0.01395 123 2S 0.00716 -0.01062 -0.00033 0.00672 0.03205 124 17 H 1S 0.00011 0.00003 -0.00019 -0.00255 -0.00593 125 2S 0.00168 -0.00245 -0.00261 -0.00161 -0.00470 126 18 O 1S -0.00157 0.00371 0.00109 0.00111 -0.00155 127 2S 0.00300 -0.00679 -0.00234 -0.00124 -0.00300 128 2PX 0.01007 -0.01532 -0.00093 -0.00048 0.01343 129 2PY 0.00188 0.00018 0.00206 -0.00205 -0.03549 130 2PZ -0.00152 -0.00341 0.00211 0.00841 0.03276 131 3S 0.01055 -0.02854 -0.00687 -0.01185 0.01107 132 3PX 0.00958 -0.01531 0.00032 -0.00167 0.01575 133 3PY 0.00105 -0.00127 0.00053 -0.00237 -0.02545 134 3PZ -0.00081 -0.00060 0.00217 0.00828 0.02361 135 4XX -0.00090 0.00191 0.00015 0.00081 -0.00072 136 4YY -0.00042 0.00058 0.00020 0.00036 -0.00274 137 4ZZ -0.00011 0.00008 -0.00015 0.00070 -0.00033 138 4XY 0.00065 -0.00087 -0.00031 -0.00007 0.00088 139 4XZ -0.00010 0.00037 0.00003 0.00006 0.00093 140 4YZ -0.00045 0.00045 0.00006 0.00042 0.00078 141 19 O 1S 0.00042 -0.00037 -0.00041 -0.00059 -0.00489 142 2S -0.00070 0.00066 0.00025 0.00108 0.01225 143 2PX 0.00729 -0.00858 0.00459 0.00520 0.03590 144 2PY 0.00074 0.00008 -0.00243 -0.00214 -0.01186 145 2PZ 0.00759 -0.00808 0.00167 0.00525 0.03073 146 3S -0.00499 0.00697 0.00506 0.00339 0.01359 147 3PX 0.00588 -0.00780 0.00547 0.00518 0.02873 148 3PY 0.00159 -0.00074 -0.00192 -0.00125 -0.00690 149 3PZ 0.00831 -0.00906 0.00125 0.00447 0.03047 150 4XX -0.00037 0.00026 -0.00051 -0.00048 -0.00159 151 4YY 0.00010 -0.00004 -0.00005 -0.00014 0.00021 152 4ZZ 0.00041 -0.00041 -0.00037 0.00005 0.00074 153 4XY -0.00024 0.00029 -0.00001 -0.00011 -0.00152 154 4XZ 0.00003 0.00002 -0.00013 0.00009 -0.00053 155 4YZ -0.00006 -0.00011 0.00004 -0.00009 -0.00006 156 20 C 1S 0.00217 -0.00249 0.00146 0.00247 0.00506 157 2S -0.00414 0.00431 -0.00201 -0.00326 -0.00646 158 2PX -0.01776 0.02088 -0.00592 -0.01050 -0.06640 159 2PY -0.00136 -0.00079 0.00078 0.00034 -0.01066 160 2PZ -0.01399 0.01474 -0.00442 -0.01052 -0.04806 161 3S -0.00783 0.01472 -0.00701 -0.01729 -0.02351 162 3PX -0.01730 0.01932 -0.00217 -0.01182 -0.04974 163 3PY -0.00302 -0.00355 0.00163 -0.00358 -0.01821 164 3PZ -0.00704 0.00955 -0.00872 -0.00538 -0.03324 165 4XX 0.00019 -0.00068 0.00028 -0.00014 -0.00132 166 4YY 0.00008 0.00046 0.00026 0.00027 -0.00051 167 4ZZ 0.00076 -0.00081 0.00015 0.00080 0.00260 168 4XY 0.00072 -0.00117 -0.00033 -0.00008 0.00093 169 4XZ -0.00013 -0.00001 -0.00030 0.00001 -0.00190 170 4YZ 0.00039 -0.00086 0.00029 0.00017 0.00113 171 21 H 1S 0.00176 -0.00018 -0.00124 0.00333 0.00836 172 2S 0.00548 -0.00031 -0.00297 0.01127 0.02174 173 22 C 1S 0.00388 -0.00833 -0.00134 -0.00374 0.01271 174 2S -0.00790 0.01838 0.00288 0.00642 -0.02730 175 2PX -0.02077 0.02874 0.00193 0.00451 -0.02701 176 2PY 0.00691 -0.01257 -0.00484 -0.00858 0.02355 177 2PZ -0.00214 0.00753 -0.00437 -0.00896 -0.01480 178 3S -0.01862 0.03650 0.00837 0.02678 -0.03284 179 3PX -0.00786 0.01115 -0.00189 0.00121 -0.01695 180 3PY 0.00703 -0.02234 -0.00381 -0.01032 0.01115 181 3PZ -0.00999 0.01892 -0.00287 -0.00721 -0.01681 182 4XX 0.00157 -0.00369 -0.00007 -0.00053 0.00053 183 4YY -0.00062 0.00094 0.00025 -0.00026 0.00010 184 4ZZ -0.00009 0.00063 0.00044 0.00031 0.00097 185 4XY -0.00037 0.00065 -0.00021 -0.00053 -0.00252 186 4XZ -0.00007 -0.00012 0.00013 0.00085 0.00241 187 4YZ -0.00131 0.00182 -0.00009 0.00048 -0.00406 188 23 H 1S -0.00921 0.01301 0.00258 0.00493 -0.02191 189 2S -0.00447 -0.00105 -0.00321 -0.01333 -0.01600 71 72 73 74 75 71 3PX 0.08895 72 3PY -0.00399 0.08740 73 3PZ -0.00470 0.00054 0.08364 74 4XX 0.00655 -0.00339 0.00441 0.00161 75 4YY -0.00060 0.00599 0.00025 -0.00038 0.00123 76 4ZZ -0.00411 -0.00421 -0.00603 -0.00066 -0.00029 77 4XY -0.00647 0.00089 -0.00022 -0.00053 0.00020 78 4XZ 0.00513 -0.00077 -0.00403 0.00012 -0.00003 79 4YZ -0.00046 -0.00034 -0.00672 -0.00036 -0.00016 80 8 H 1S -0.02309 -0.04114 -0.11025 -0.00783 -0.00511 81 2S -0.02448 -0.03437 -0.09887 -0.00873 -0.00337 82 9 H 1S 0.11388 -0.04154 0.02496 0.01312 -0.00578 83 2S 0.09997 -0.03169 0.02284 0.01314 -0.00444 84 10 C 1S 0.00123 -0.01339 -0.00140 0.00213 -0.00691 85 2S -0.00547 0.04076 0.00468 -0.00499 0.01194 86 2PX -0.00955 0.01499 0.00255 -0.00014 0.00050 87 2PY -0.00029 -0.14739 0.00430 0.00739 -0.00832 88 2PZ 0.00001 -0.00990 -0.00656 -0.00084 -0.00005 89 3S -0.00318 0.02728 0.00285 -0.00733 0.01334 90 3PX -0.00936 0.00758 0.00269 -0.00053 0.00060 91 3PY -0.00757 -0.06679 0.00692 0.00364 -0.00464 92 3PZ 0.00270 -0.00690 -0.00628 -0.00072 -0.00028 93 4XX -0.00053 -0.00364 -0.00072 0.00003 -0.00009 94 4YY 0.00060 0.00464 -0.00028 -0.00009 -0.00007 95 4ZZ 0.00042 -0.00364 0.00062 0.00031 -0.00023 96 4XY -0.00558 0.00026 0.00008 -0.00041 0.00008 97 4XZ -0.00054 0.00122 0.00054 0.00002 0.00008 98 4YZ -0.00002 0.00018 -0.00516 -0.00030 -0.00007 99 11 H 1S 0.00205 -0.01690 0.01670 0.00168 0.00190 100 2S 0.00787 -0.02234 0.02287 0.00396 -0.00145 101 12 H 1S -0.01771 -0.01206 -0.00087 -0.00159 0.00270 102 2S -0.02211 -0.01847 -0.00801 -0.00110 -0.00043 103 13 H 1S -0.02444 -0.01410 0.01728 0.00073 0.00006 104 2S -0.03546 -0.01672 0.03123 0.00122 -0.00009 105 14 H 1S -0.00100 0.00013 -0.00072 -0.00012 -0.00007 106 2S 0.00221 -0.00083 -0.00433 -0.00076 -0.00031 107 15 C 1S -0.00122 -0.00091 0.00032 -0.00031 0.00000 108 2S 0.00217 0.00357 -0.00058 0.00073 -0.00023 109 2PX 0.00153 0.00551 -0.00192 0.00097 -0.00021 110 2PY -0.00584 -0.00294 -0.00001 -0.00138 0.00013 111 2PZ -0.00060 -0.00067 -0.00483 -0.00043 0.00010 112 3S 0.00265 0.00542 -0.00071 0.00106 -0.00024 113 3PX -0.00042 -0.00044 0.00325 0.00011 0.00020 114 3PY -0.00172 -0.00378 -0.00148 -0.00128 0.00032 115 3PZ 0.00013 -0.00114 0.00192 -0.00064 0.00019 116 4XX 0.00008 -0.00031 0.00111 -0.00020 0.00009 117 4YY -0.00010 0.00016 -0.00035 0.00015 -0.00006 118 4ZZ 0.00010 -0.00011 -0.00077 -0.00003 0.00001 119 4XY -0.00061 0.00048 -0.00010 0.00004 -0.00004 120 4XZ -0.00010 -0.00035 0.00125 -0.00006 0.00001 121 4YZ 0.00042 0.00011 -0.00107 0.00010 -0.00003 122 16 H 1S -0.00034 -0.00267 0.00684 -0.00083 0.00030 123 2S -0.00214 -0.00669 0.01308 -0.00196 0.00080 124 17 H 1S 0.00051 0.00053 -0.00587 0.00010 -0.00005 125 2S -0.00073 -0.00162 -0.00808 0.00038 -0.00008 126 18 O 1S 0.00042 0.00367 -0.00071 0.00051 -0.00008 127 2S 0.00192 -0.00816 0.00098 -0.00101 0.00029 128 2PX 0.00446 -0.01165 0.01572 -0.00386 0.00161 129 2PY 0.01304 0.00112 -0.00289 0.00036 0.00047 130 2PZ -0.00616 -0.00409 0.03341 -0.00241 0.00108 131 3S -0.01173 -0.01352 -0.00007 -0.00312 0.00022 132 3PX -0.00004 -0.00814 0.01213 -0.00320 0.00123 133 3PY 0.00761 0.00040 -0.00169 0.00004 0.00027 134 3PZ -0.00191 -0.00476 0.02472 -0.00227 0.00116 135 4XX 0.00083 0.00053 0.00058 0.00032 -0.00008 136 4YY 0.00091 0.00032 -0.00001 0.00003 0.00004 137 4ZZ 0.00005 -0.00009 -0.00031 -0.00004 0.00002 138 4XY 0.00015 -0.00069 0.00047 -0.00017 0.00006 139 4XZ -0.00011 0.00013 -0.00010 0.00010 -0.00002 140 4YZ -0.00027 0.00010 0.00133 0.00000 -0.00001 141 19 O 1S 0.00124 -0.00170 -0.00039 -0.00013 0.00003 142 2S -0.00373 0.00436 0.00091 0.00034 -0.00012 143 2PX -0.00295 0.00522 0.00687 -0.00105 0.00047 144 2PY 0.00708 -0.00815 -0.00425 -0.00003 0.00019 145 2PZ 0.00084 -0.00401 0.00183 -0.00118 0.00025 146 3S -0.00142 0.00753 0.00147 0.00070 -0.00016 147 3PX -0.00212 0.00357 0.00617 -0.00108 0.00051 148 3PY 0.00480 -0.00664 -0.00280 -0.00013 0.00027 149 3PZ -0.00031 -0.00307 0.00229 -0.00099 0.00025 150 4XX -0.00004 -0.00025 -0.00035 0.00000 -0.00003 151 4YY -0.00025 0.00046 0.00005 0.00003 -0.00003 152 4ZZ 0.00005 -0.00043 0.00006 0.00003 0.00000 153 4XY 0.00010 -0.00002 -0.00013 0.00007 -0.00004 154 4XZ 0.00008 -0.00030 0.00008 -0.00001 0.00001 155 4YZ -0.00024 0.00008 0.00010 -0.00005 0.00003 156 20 C 1S -0.00016 0.00059 0.00228 -0.00015 0.00001 157 2S -0.00019 0.00054 -0.00321 0.00025 -0.00008 158 2PX 0.00533 0.00025 -0.01257 0.00239 -0.00133 159 2PY -0.00063 0.00522 0.00323 0.00105 -0.00075 160 2PZ -0.00111 0.00526 -0.01129 0.00074 -0.00048 161 3S 0.00234 -0.00615 -0.01200 0.00063 -0.00002 162 3PX 0.00345 0.00336 -0.01094 0.00100 -0.00067 163 3PY -0.00167 0.00513 -0.00281 -0.00021 -0.00047 164 3PZ 0.00066 -0.00081 -0.00581 0.00097 -0.00066 165 4XX -0.00064 0.00024 -0.00021 -0.00006 0.00003 166 4YY 0.00060 0.00012 -0.00002 0.00007 -0.00001 167 4ZZ -0.00021 -0.00006 0.00076 -0.00007 0.00001 168 4XY -0.00002 -0.00104 -0.00008 -0.00035 0.00013 169 4XZ 0.00029 -0.00101 -0.00045 -0.00009 0.00005 170 4YZ -0.00053 -0.00020 0.00033 -0.00034 0.00013 171 21 H 1S 0.00247 -0.00016 0.00378 0.00117 -0.00054 172 2S 0.00375 -0.00075 0.00922 0.00199 -0.00065 173 22 C 1S -0.00698 -0.00303 -0.00322 -0.00136 0.00003 174 2S 0.01247 0.00508 0.00394 0.00219 -0.00022 175 2PX 0.00066 0.01965 0.00521 0.00744 -0.00284 176 2PY -0.00632 -0.00941 -0.00968 -0.00215 0.00071 177 2PZ 0.00749 0.00327 -0.01191 0.00482 -0.00169 178 3S 0.01724 0.01615 0.01052 0.00463 -0.00125 179 3PX -0.00040 0.01069 0.00266 0.00474 -0.00209 180 3PY -0.00820 -0.00503 -0.00539 -0.00286 0.00033 181 3PZ 0.00773 0.00600 -0.00719 0.00364 -0.00131 182 4XX -0.00120 0.00009 -0.00164 0.00008 -0.00006 183 4YY -0.00021 0.00016 -0.00010 -0.00005 0.00005 184 4ZZ 0.00054 -0.00021 0.00151 -0.00012 0.00008 185 4XY 0.00016 -0.00030 -0.00096 -0.00002 -0.00005 186 4XZ -0.00067 0.00049 -0.00008 0.00026 -0.00009 187 4YZ 0.00018 0.00080 0.00020 0.00012 -0.00007 188 23 H 1S 0.00374 0.00556 0.01038 -0.00003 0.00008 189 2S -0.00226 -0.00098 0.00217 -0.00259 0.00051 76 77 78 79 80 76 4ZZ 0.00156 77 4XY 0.00031 0.00089 78 4XZ -0.00001 -0.00040 0.00065 79 4YZ 0.00052 -0.00001 0.00032 0.00095 80 8 H 1S 0.01314 0.00170 0.00470 0.01047 0.21677 81 2S 0.01364 0.00232 0.00364 0.00946 0.17930 82 9 H 1S -0.00705 -0.00990 0.00626 -0.00220 -0.02461 83 2S -0.00741 -0.00888 0.00503 -0.00252 -0.05110 84 10 C 1S 0.00191 -0.00027 0.00003 0.00016 0.00750 85 2S -0.00471 0.00034 -0.00021 -0.00015 -0.01927 86 2PX 0.00083 0.01106 -0.00041 0.00058 0.00768 87 2PY 0.00779 -0.00012 -0.00087 -0.00013 0.02963 88 2PZ -0.00006 0.00061 0.00033 0.01102 0.02137 89 3S -0.00345 0.00013 0.00019 -0.00030 -0.02029 90 3PX 0.00042 0.00558 -0.00055 0.00002 0.00205 91 3PY 0.00364 0.00026 -0.00122 0.00019 0.01691 92 3PZ 0.00061 -0.00008 0.00054 0.00516 0.01669 93 4XX 0.00031 0.00041 0.00002 0.00030 0.00167 94 4YY -0.00023 -0.00008 0.00008 0.00007 0.00191 95 4ZZ 0.00014 -0.00029 -0.00004 -0.00041 -0.00098 96 4XY 0.00029 0.00073 -0.00033 0.00011 0.00207 97 4XZ -0.00004 0.00033 -0.00005 -0.00025 -0.00076 98 4YZ 0.00041 0.00011 0.00025 0.00079 0.00760 99 11 H 1S -0.00097 -0.00208 -0.00076 -0.00760 -0.02802 100 2S -0.00102 -0.00260 -0.00070 -0.00746 -0.03301 101 12 H 1S 0.00160 0.00756 -0.00078 0.00233 0.01641 102 2S 0.00324 0.00705 -0.00067 0.00265 0.02853 103 13 H 1S -0.00217 0.00056 0.00043 -0.00069 -0.00920 104 2S -0.00316 0.00134 -0.00063 -0.00166 -0.02129 105 14 H 1S 0.00081 -0.00086 -0.00019 0.00072 0.00337 106 2S 0.00187 -0.00188 -0.00024 0.00174 0.00973 107 15 C 1S 0.00011 -0.00001 -0.00012 0.00000 0.00065 108 2S -0.00036 0.00000 0.00023 0.00009 -0.00191 109 2PX -0.00065 0.00000 0.00023 0.00020 -0.00270 110 2PY 0.00087 0.00032 -0.00014 0.00001 0.00507 111 2PZ 0.00016 0.00004 -0.00011 0.00009 0.00138 112 3S -0.00076 0.00002 0.00033 0.00014 -0.00317 113 3PX -0.00032 0.00003 -0.00014 0.00003 -0.00186 114 3PY 0.00110 0.00037 -0.00001 0.00000 0.00537 115 3PZ 0.00051 -0.00001 -0.00010 -0.00010 0.00103 116 4XX 0.00017 0.00000 -0.00003 -0.00004 0.00052 117 4YY -0.00011 -0.00001 0.00003 0.00001 -0.00043 118 4ZZ -0.00001 0.00001 -0.00002 0.00002 0.00012 119 4XY -0.00009 -0.00002 -0.00003 0.00001 -0.00038 120 4XZ 0.00008 -0.00001 -0.00001 -0.00004 0.00003 121 4YZ -0.00009 0.00000 -0.00001 0.00003 -0.00021 122 16 H 1S 0.00070 0.00000 -0.00015 -0.00026 0.00165 123 2S 0.00139 0.00004 -0.00051 -0.00047 0.00327 124 17 H 1S -0.00019 0.00003 0.00000 0.00018 0.00038 125 2S -0.00058 0.00004 -0.00012 0.00031 0.00003 126 18 O 1S -0.00048 -0.00014 0.00004 0.00009 -0.00258 127 2S 0.00113 0.00024 0.00001 -0.00023 0.00478 128 2PX 0.00363 0.00018 -0.00019 -0.00050 0.01275 129 2PY 0.00057 0.00002 0.00045 0.00027 0.00189 130 2PZ 0.00235 -0.00008 -0.00013 -0.00117 0.00315 131 3S 0.00269 0.00112 -0.00009 -0.00005 0.01924 132 3PX 0.00273 0.00027 -0.00016 -0.00031 0.01150 133 3PY 0.00060 0.00008 0.00037 0.00016 0.00251 134 3PZ 0.00196 -0.00018 -0.00011 -0.00101 0.00139 135 4XX -0.00019 -0.00006 0.00002 -0.00002 -0.00134 136 4YY 0.00003 -0.00001 0.00002 -0.00002 -0.00040 137 4ZZ -0.00001 -0.00001 -0.00003 -0.00001 -0.00038 138 4XY 0.00016 0.00001 -0.00001 -0.00002 0.00065 139 4XZ -0.00010 -0.00001 -0.00002 0.00002 -0.00033 140 4YZ 0.00003 -0.00002 0.00000 -0.00003 -0.00017 141 19 O 1S 0.00011 0.00017 0.00006 0.00003 0.00093 142 2S -0.00034 -0.00034 -0.00013 0.00002 -0.00183 143 2PX 0.00047 -0.00025 -0.00064 -0.00013 0.00017 144 2PY 0.00049 0.00005 0.00020 -0.00009 0.00170 145 2PZ 0.00073 0.00016 -0.00038 -0.00034 0.00091 146 3S -0.00058 -0.00126 -0.00016 -0.00041 -0.00731 147 3PX 0.00048 -0.00023 -0.00058 -0.00025 -0.00047 148 3PY 0.00030 0.00013 0.00013 -0.00005 0.00153 149 3PZ 0.00052 0.00030 -0.00046 -0.00017 0.00141 150 4XX 0.00005 0.00004 0.00004 0.00003 0.00042 151 4YY -0.00003 0.00002 0.00001 0.00003 0.00010 152 4ZZ -0.00004 0.00003 -0.00002 0.00004 0.00013 153 4XY -0.00004 0.00002 0.00002 0.00001 -0.00007 154 4XZ 0.00001 0.00001 0.00001 -0.00001 0.00006 155 4YZ 0.00001 -0.00001 -0.00001 -0.00001 0.00006 156 20 C 1S -0.00016 0.00002 -0.00023 -0.00005 -0.00089 157 2S 0.00035 0.00012 0.00039 0.00010 0.00093 158 2PX -0.00044 -0.00015 0.00156 0.00041 -0.00030 159 2PY -0.00031 0.00039 -0.00014 0.00071 0.00055 160 2PZ -0.00004 -0.00053 0.00103 0.00021 0.00171 161 3S -0.00020 0.00068 0.00133 0.00091 0.00695 162 3PX 0.00017 -0.00054 0.00122 0.00033 0.00101 163 3PY 0.00081 0.00060 0.00003 0.00057 0.00437 164 3PZ -0.00019 0.00011 0.00086 0.00004 0.00150 165 4XX -0.00002 -0.00007 -0.00001 0.00002 0.00022 166 4YY -0.00003 0.00001 0.00003 -0.00003 -0.00037 167 4ZZ 0.00003 0.00004 -0.00007 -0.00001 -0.00001 168 4XY 0.00023 0.00004 -0.00002 -0.00005 0.00092 169 4XZ 0.00006 0.00000 0.00002 0.00000 0.00021 170 4YZ 0.00018 -0.00001 -0.00002 -0.00007 0.00054 171 21 H 1S -0.00040 0.00033 -0.00018 0.00017 -0.00222 172 2S -0.00129 -0.00003 -0.00048 -0.00043 -0.00825 173 22 C 1S 0.00050 0.00038 -0.00042 0.00008 0.00527 174 2S -0.00107 -0.00071 0.00107 -0.00035 -0.00988 175 2PX -0.00457 -0.00066 0.00081 0.00036 -0.02033 176 2PY 0.00135 0.00040 -0.00036 -0.00022 0.00879 177 2PZ -0.00251 -0.00003 -0.00008 0.00084 -0.00529 178 3S -0.00270 -0.00136 0.00062 -0.00098 -0.03048 179 3PX -0.00276 -0.00007 0.00061 0.00028 -0.00988 180 3PY 0.00257 0.00068 -0.00055 0.00030 0.01592 181 3PZ -0.00178 -0.00051 0.00031 0.00062 -0.00562 182 4XX -0.00011 0.00012 -0.00013 0.00010 0.00064 183 4YY 0.00000 -0.00001 0.00004 -0.00003 -0.00016 184 4ZZ 0.00012 -0.00004 0.00001 -0.00002 0.00013 185 4XY 0.00006 -0.00003 0.00005 0.00003 0.00028 186 4XZ -0.00026 0.00001 -0.00010 0.00002 -0.00112 187 4YZ -0.00005 -0.00007 0.00011 -0.00001 -0.00061 188 23 H 1S 0.00030 -0.00049 0.00093 -0.00025 -0.00266 189 2S 0.00254 0.00004 0.00077 0.00041 0.01601 81 82 83 84 85 81 2S 0.17240 82 9 H 1S -0.05553 0.21519 83 2S -0.06291 0.17214 0.15964 84 10 C 1S 0.00828 0.00849 0.01082 2.05093 85 2S -0.01896 -0.02092 -0.02314 -0.05356 0.30675 86 2PX 0.02006 -0.02233 -0.03250 -0.00216 0.00247 87 2PY 0.05421 0.02680 0.05105 -0.00197 0.00049 88 2PZ 0.03576 -0.00814 -0.01880 0.00106 -0.00015 89 3S -0.01040 -0.03329 -0.03855 -0.18822 0.28344 90 3PX 0.00787 -0.01772 -0.02212 0.00084 0.00408 91 3PY 0.02235 0.01206 0.01847 0.00045 0.00297 92 3PZ 0.02285 -0.00087 -0.00802 0.00065 -0.00480 93 4XX 0.00396 -0.00159 -0.00111 -0.01716 -0.00165 94 4YY -0.00144 0.00270 -0.00044 -0.01550 -0.00526 95 4ZZ -0.00103 0.00161 0.00325 -0.01720 -0.00155 96 4XY 0.00259 -0.00756 -0.00705 -0.00095 0.00184 97 4XZ -0.00071 -0.00077 -0.00066 -0.00087 0.00221 98 4YZ 0.00746 -0.00233 -0.00265 0.00108 -0.00202 99 11 H 1S -0.03300 0.01642 0.02855 -0.05232 0.10153 100 2S -0.03951 0.03289 0.04385 -0.00563 0.02059 101 12 H 1S 0.03287 -0.03097 -0.03287 -0.05287 0.10266 102 2S 0.04382 -0.03287 -0.03048 -0.00681 0.02188 103 13 H 1S -0.02202 0.00019 0.00013 -0.00076 0.00121 104 2S -0.03594 -0.00468 -0.00455 -0.00031 0.00002 105 14 H 1S 0.00687 -0.00040 0.00028 -0.00724 0.01592 106 2S 0.01665 0.00018 -0.00060 -0.00969 0.02215 107 15 C 1S 0.00001 -0.00085 -0.00217 -0.00054 0.00085 108 2S 0.00066 0.00272 0.00712 0.00146 -0.00316 109 2PX -0.00041 0.00322 0.00980 0.00150 -0.00258 110 2PY 0.00585 -0.00622 -0.00907 0.00098 -0.00132 111 2PZ -0.00251 -0.00156 -0.00119 -0.00051 0.00143 112 3S -0.00050 0.00386 0.00946 0.00214 -0.00368 113 3PX -0.00212 -0.00003 -0.00267 -0.00085 0.00244 114 3PY 0.00796 -0.00695 -0.01008 0.00014 -0.00061 115 3PZ 0.00150 -0.00187 -0.00586 -0.00081 0.00134 116 4XX 0.00096 -0.00081 -0.00244 -0.00030 0.00069 117 4YY -0.00048 0.00063 0.00159 0.00022 -0.00059 118 4ZZ -0.00048 -0.00004 0.00007 -0.00011 0.00020 119 4XY -0.00090 0.00036 0.00069 0.00013 0.00007 120 4XZ 0.00060 -0.00022 -0.00119 -0.00006 0.00001 121 4YZ -0.00118 0.00038 0.00057 0.00009 -0.00026 122 16 H 1S 0.00413 -0.00321 -0.01108 -0.00114 0.00218 123 2S 0.00566 -0.00781 -0.02543 -0.00344 0.00717 124 17 H 1S -0.00304 0.00041 0.00365 0.00011 0.00011 125 2S -0.00685 0.00112 0.00548 -0.00052 0.00168 126 18 O 1S -0.00236 0.00282 0.00487 0.00015 0.00042 127 2S 0.00442 -0.00546 -0.01002 -0.00021 -0.00070 128 2PX 0.02354 -0.01672 -0.04161 -0.00393 0.00729 129 2PY 0.00792 -0.00082 -0.00279 -0.00083 -0.00074 130 2PZ 0.02458 -0.00972 -0.02837 -0.00361 0.00760 131 3S 0.01852 -0.02004 -0.02790 -0.00062 -0.00499 132 3PX 0.01922 -0.01460 -0.03392 -0.00366 0.00589 133 3PY 0.00760 -0.00185 -0.00265 -0.00033 -0.00159 134 3PZ 0.01706 -0.00719 -0.02417 -0.00369 0.00831 135 4XX -0.00120 0.00151 0.00237 0.00027 -0.00037 136 4YY 0.00027 0.00015 0.00023 0.00008 0.00010 137 4ZZ -0.00064 0.00007 -0.00001 -0.00004 0.00041 138 4XY 0.00086 -0.00072 -0.00189 -0.00015 0.00024 139 4XZ -0.00069 0.00045 0.00068 0.00001 0.00003 140 4YZ 0.00077 0.00006 -0.00009 0.00000 0.00006 141 19 O 1S 0.00141 -0.00084 -0.00168 0.00044 -0.00157 142 2S -0.00309 0.00221 0.00459 -0.00137 0.00300 143 2PX -0.00321 -0.00346 -0.01450 -0.00296 0.01008 144 2PY 0.00049 -0.00090 -0.00448 -0.00165 -0.00188 145 2PZ -0.00475 -0.00468 -0.02097 0.00004 -0.00152 146 3S -0.00846 0.00626 0.01140 -0.00055 0.01055 147 3PX -0.00270 -0.00397 -0.01388 -0.00206 0.00959 148 3PY 0.00017 -0.00110 -0.00491 -0.00172 -0.00105 149 3PZ -0.00446 -0.00449 -0.01876 -0.00059 -0.00081 150 4XX 0.00082 -0.00013 0.00012 0.00012 -0.00090 151 4YY 0.00013 0.00009 0.00034 -0.00010 -0.00042 152 4ZZ -0.00029 0.00004 -0.00022 -0.00034 -0.00011 153 4XY 0.00013 0.00016 0.00071 0.00009 -0.00065 154 4XZ 0.00020 -0.00004 -0.00016 -0.00013 -0.00010 155 4YZ 0.00020 -0.00015 0.00001 -0.00005 0.00045 156 20 C 1S -0.00225 -0.00017 -0.00101 -0.00252 0.00388 157 2S 0.00354 -0.00011 0.00165 0.00480 -0.00791 158 2PX 0.01051 0.00824 0.02949 0.00742 -0.02077 159 2PY 0.00519 0.00090 0.00628 0.00329 -0.00691 160 2PZ 0.00986 0.00462 0.02401 0.00118 -0.00214 161 3S 0.00816 0.00309 0.00910 0.00752 -0.01862 162 3PX 0.01119 0.00533 0.02228 0.00620 -0.00786 163 3PY 0.01101 -0.00560 -0.00153 0.00413 -0.00703 164 3PZ 0.00609 0.00481 0.01616 0.00045 -0.00999 165 4XX 0.00037 -0.00021 0.00068 -0.00102 0.00157 166 4YY -0.00044 0.00033 0.00028 0.00005 -0.00062 167 4ZZ -0.00021 -0.00032 -0.00144 -0.00016 -0.00010 168 4XY 0.00096 -0.00129 -0.00305 -0.00019 0.00037 169 4XZ 0.00034 -0.00034 -0.00062 0.00002 -0.00007 170 4YZ 0.00087 -0.00108 -0.00220 -0.00076 0.00131 171 21 H 1S -0.00346 0.00274 0.00043 0.00421 -0.00921 172 2S -0.01426 0.00831 0.00475 0.00015 -0.00447 173 22 C 1S 0.00153 -0.00569 -0.00774 -0.00111 0.00217 174 2S -0.00350 0.01142 0.01691 0.00181 -0.00414 175 2PX -0.01467 0.02669 0.06151 0.00869 -0.01777 176 2PY 0.00001 -0.00982 -0.01884 -0.00054 0.00136 177 2PZ -0.01674 0.01420 0.03321 0.00636 -0.01399 178 3S -0.02129 0.02482 0.03964 0.00591 -0.00784 179 3PX -0.00873 0.01504 0.03713 0.00659 -0.01730 180 3PY 0.01604 -0.01742 -0.02693 -0.00087 0.00302 181 3PZ -0.00795 0.01523 0.03099 0.00574 -0.00704 182 4XX -0.00125 -0.00108 -0.00019 -0.00012 0.00019 183 4YY 0.00008 0.00009 0.00024 0.00005 0.00008 184 4ZZ 0.00120 -0.00012 -0.00138 -0.00043 0.00076 185 4XY 0.00041 0.00011 0.00081 0.00017 -0.00072 186 4XZ -0.00224 0.00077 0.00156 0.00013 -0.00013 187 4YZ 0.00075 0.00087 0.00221 0.00020 -0.00039 188 23 H 1S 0.01259 0.00330 0.00436 -0.00055 0.00176 189 2S 0.03127 -0.00996 -0.01571 -0.00210 0.00548 86 87 88 89 90 86 2PX 0.39946 87 2PY 0.00273 0.38112 88 2PZ 0.00826 -0.00398 0.40015 89 3S -0.02739 -0.00449 0.02952 0.31661 90 3PX 0.18488 0.00135 -0.00023 -0.01343 0.08894 91 3PY 0.00883 0.17478 -0.00087 -0.00454 0.00398 92 3PZ -0.00274 -0.00166 0.17903 0.01442 -0.00470 93 4XX 0.01424 0.00838 0.01102 0.00061 0.00655 94 4YY -0.00118 -0.01525 0.00029 -0.00513 -0.00060 95 4ZZ -0.00941 0.01005 -0.01441 -0.00144 -0.00412 96 4XY 0.01373 0.00048 0.00100 0.00145 0.00648 97 4XZ 0.01147 0.00052 -0.00894 0.00055 0.00512 98 4YZ 0.00121 -0.00052 0.01457 -0.00172 0.00046 99 11 H 1S -0.05702 0.09039 -0.24610 0.07881 -0.02312 100 2S -0.05731 0.07741 -0.22661 -0.00346 -0.02450 101 12 H 1S 0.24470 0.08050 0.06948 0.08698 0.11388 102 2S 0.21797 0.06589 0.06407 0.00976 0.09998 103 13 H 1S -0.00236 -0.00106 0.00145 0.00394 -0.00101 104 2S 0.00181 -0.00123 -0.00429 0.00086 0.00221 105 14 H 1S -0.02366 0.01142 0.02600 0.04112 -0.02444 106 2S -0.04596 0.01668 0.05317 0.05161 -0.03546 107 15 C 1S -0.00145 0.00079 0.00008 0.00408 -0.00122 108 2S 0.00494 -0.00162 -0.00042 -0.01164 0.00217 109 2PX 0.00379 -0.00213 0.00053 -0.01698 0.00153 110 2PY 0.00601 -0.00249 0.00262 -0.00749 0.00584 111 2PZ -0.00241 0.00040 -0.00197 0.00015 -0.00061 112 3S 0.00726 -0.00446 -0.00090 -0.01288 0.00265 113 3PX -0.00254 -0.00088 0.00502 0.00459 -0.00042 114 3PY 0.00593 -0.00186 0.00317 0.00563 0.00172 115 3PZ -0.00148 0.00003 0.00105 0.00581 0.00013 116 4XX -0.00092 -0.00011 0.00026 0.00219 0.00009 117 4YY 0.00083 0.00006 -0.00003 -0.00108 -0.00010 118 4ZZ -0.00015 0.00007 -0.00029 -0.00025 0.00010 119 4XY -0.00021 0.00007 -0.00022 -0.00194 0.00061 120 4XZ -0.00004 0.00004 0.00048 0.00198 -0.00010 121 4YZ -0.00002 0.00008 0.00009 0.00025 -0.00042 122 16 H 1S -0.00313 -0.00017 0.00208 0.01395 -0.00033 123 2S -0.01062 0.00033 0.00672 0.03204 -0.00213 124 17 H 1S 0.00003 0.00019 -0.00255 -0.00592 0.00051 125 2S -0.00245 0.00261 -0.00161 -0.00469 -0.00074 126 18 O 1S -0.00037 0.00041 -0.00059 -0.00489 0.00123 127 2S 0.00066 -0.00025 0.00108 0.01225 -0.00373 128 2PX -0.00858 -0.00459 0.00520 0.03590 -0.00294 129 2PY -0.00008 -0.00242 0.00214 0.01185 -0.00707 130 2PZ -0.00807 -0.00167 0.00525 0.03073 0.00085 131 3S 0.00698 -0.00506 0.00339 0.01358 -0.00142 132 3PX -0.00780 -0.00547 0.00518 0.02873 -0.00211 133 3PY 0.00074 -0.00191 0.00125 0.00689 -0.00480 134 3PZ -0.00906 -0.00125 0.00448 0.03048 -0.00030 135 4XX 0.00026 0.00051 -0.00048 -0.00159 -0.00004 136 4YY -0.00004 0.00005 -0.00014 0.00021 -0.00025 137 4ZZ -0.00041 0.00037 0.00005 0.00074 0.00005 138 4XY -0.00029 -0.00001 0.00011 0.00152 -0.00009 139 4XZ 0.00002 0.00013 0.00009 -0.00053 0.00008 140 4YZ 0.00011 0.00004 0.00009 0.00006 0.00024 141 19 O 1S 0.00371 -0.00109 0.00111 -0.00155 0.00042 142 2S -0.00679 0.00234 -0.00124 -0.00300 0.00191 143 2PX -0.01532 0.00093 -0.00048 0.01342 0.00447 144 2PY -0.00018 0.00206 0.00205 0.03549 -0.01304 145 2PZ -0.00340 -0.00211 0.00841 0.03274 -0.00614 146 3S -0.02855 0.00687 -0.01185 0.01109 -0.01174 147 3PX -0.01531 -0.00032 -0.00167 0.01575 -0.00004 148 3PY 0.00127 0.00054 0.00238 0.02546 -0.00761 149 3PZ -0.00059 -0.00217 0.00828 0.02359 -0.00190 150 4XX 0.00191 -0.00015 0.00081 -0.00072 0.00083 151 4YY 0.00058 -0.00020 0.00036 -0.00274 0.00091 152 4ZZ 0.00008 0.00015 0.00070 -0.00033 0.00005 153 4XY 0.00087 -0.00031 0.00007 -0.00088 -0.00015 154 4XZ 0.00037 -0.00003 0.00006 0.00093 -0.00011 155 4YZ -0.00045 0.00006 -0.00042 -0.00078 0.00027 156 20 C 1S -0.00833 0.00134 -0.00374 0.01272 -0.00698 157 2S 0.01839 -0.00289 0.00643 -0.02731 0.01248 158 2PX 0.02875 -0.00193 0.00451 -0.02701 0.00066 159 2PY 0.01257 -0.00483 0.00858 -0.02356 0.00632 160 2PZ 0.00752 0.00436 -0.00897 -0.01479 0.00749 161 3S 0.03652 -0.00835 0.02679 -0.03284 0.01725 162 3PX 0.01115 0.00189 0.00121 -0.01694 -0.00040 163 3PY 0.02235 -0.00382 0.01031 -0.01115 0.00820 164 3PZ 0.01893 0.00286 -0.00721 -0.01681 0.00773 165 4XX -0.00369 0.00007 -0.00053 0.00053 -0.00120 166 4YY 0.00094 -0.00025 -0.00026 0.00010 -0.00021 167 4ZZ 0.00063 -0.00044 0.00031 0.00097 0.00054 168 4XY -0.00065 -0.00021 0.00053 0.00252 -0.00016 169 4XZ -0.00012 -0.00013 0.00085 0.00241 -0.00067 170 4YZ -0.00182 -0.00009 -0.00048 0.00406 -0.00018 171 21 H 1S 0.01301 -0.00258 0.00493 -0.02192 0.00374 172 2S -0.00105 0.00321 -0.01332 -0.01602 -0.00225 173 22 C 1S -0.00250 -0.00146 0.00247 0.00507 -0.00016 174 2S 0.00432 0.00201 -0.00326 -0.00646 -0.00019 175 2PX 0.02088 0.00592 -0.01050 -0.06640 0.00532 176 2PY 0.00080 0.00077 -0.00034 0.01066 0.00062 177 2PZ 0.01474 0.00442 -0.01052 -0.04807 -0.00111 178 3S 0.01472 0.00700 -0.01729 -0.02350 0.00234 179 3PX 0.01932 0.00217 -0.01183 -0.04975 0.00344 180 3PY 0.00355 0.00162 0.00358 0.01821 0.00167 181 3PZ 0.00955 0.00872 -0.00539 -0.03325 0.00065 182 4XX -0.00068 -0.00028 -0.00014 -0.00132 -0.00064 183 4YY 0.00046 -0.00026 0.00027 -0.00051 0.00060 184 4ZZ -0.00081 -0.00015 0.00080 0.00260 -0.00021 185 4XY 0.00117 -0.00033 0.00008 -0.00093 0.00002 186 4XZ 0.00000 0.00030 0.00001 -0.00190 0.00029 187 4YZ 0.00086 0.00029 -0.00017 -0.00113 0.00053 188 23 H 1S -0.00018 0.00125 0.00333 0.00835 0.00247 189 2S -0.00032 0.00297 0.01127 0.02173 0.00375 91 92 93 94 95 91 3PY 0.08740 92 3PZ -0.00054 0.08364 93 4XX 0.00340 0.00440 0.00161 94 4YY -0.00600 0.00026 -0.00038 0.00123 95 4ZZ 0.00421 -0.00604 -0.00066 -0.00029 0.00156 96 4XY 0.00089 0.00022 0.00053 -0.00020 -0.00031 97 4XZ 0.00077 -0.00403 0.00012 -0.00003 -0.00001 98 4YZ -0.00034 0.00671 0.00036 0.00016 -0.00052 99 11 H 1S 0.04109 -0.11026 -0.00782 -0.00511 0.01314 100 2S 0.03432 -0.09888 -0.00873 -0.00338 0.01365 101 12 H 1S 0.04156 0.02492 0.01312 -0.00578 -0.00706 102 2S 0.03171 0.02280 0.01314 -0.00444 -0.00742 103 13 H 1S -0.00013 -0.00072 -0.00012 -0.00007 0.00081 104 2S 0.00083 -0.00433 -0.00076 -0.00031 0.00188 105 14 H 1S 0.01411 0.01728 0.00073 0.00006 -0.00217 106 2S 0.01672 0.03123 0.00122 -0.00009 -0.00316 107 15 C 1S 0.00091 0.00031 -0.00031 0.00000 0.00011 108 2S -0.00357 -0.00057 0.00073 -0.00023 -0.00036 109 2PX -0.00550 -0.00191 0.00097 -0.00021 -0.00065 110 2PY -0.00294 0.00000 0.00138 -0.00013 -0.00087 111 2PZ 0.00067 -0.00484 -0.00043 0.00010 0.00016 112 3S -0.00542 -0.00071 0.00106 -0.00024 -0.00076 113 3PX 0.00044 0.00326 0.00011 0.00020 -0.00032 114 3PY -0.00378 0.00148 0.00129 -0.00032 -0.00110 115 3PZ 0.00114 0.00192 -0.00064 0.00019 0.00051 116 4XX 0.00032 0.00110 -0.00020 0.00009 0.00017 117 4YY -0.00016 -0.00035 0.00015 -0.00006 -0.00011 118 4ZZ 0.00011 -0.00077 -0.00003 0.00001 -0.00001 119 4XY 0.00048 0.00010 -0.00004 0.00004 0.00009 120 4XZ 0.00035 0.00125 -0.00006 0.00001 0.00008 121 4YZ 0.00011 0.00107 -0.00010 0.00003 0.00009 122 16 H 1S 0.00267 0.00684 -0.00083 0.00030 0.00070 123 2S 0.00669 0.01307 -0.00196 0.00080 0.00139 124 17 H 1S -0.00054 -0.00587 0.00010 -0.00005 -0.00019 125 2S 0.00161 -0.00808 0.00038 -0.00008 -0.00057 126 18 O 1S 0.00170 -0.00039 -0.00013 0.00003 0.00011 127 2S -0.00436 0.00091 0.00034 -0.00012 -0.00034 128 2PX -0.00522 0.00686 -0.00105 0.00047 0.00047 129 2PY -0.00814 0.00425 0.00003 -0.00019 -0.00049 130 2PZ 0.00401 0.00183 -0.00118 0.00025 0.00073 131 3S -0.00753 0.00147 0.00070 -0.00016 -0.00058 132 3PX -0.00357 0.00616 -0.00108 0.00051 0.00048 133 3PY -0.00663 0.00281 0.00013 -0.00027 -0.00030 134 3PZ 0.00307 0.00229 -0.00099 0.00025 0.00052 135 4XX 0.00025 -0.00035 0.00000 -0.00003 0.00005 136 4YY -0.00046 0.00005 0.00003 -0.00003 -0.00003 137 4ZZ 0.00043 0.00006 0.00003 0.00000 -0.00004 138 4XY -0.00002 0.00013 -0.00007 0.00004 0.00004 139 4XZ 0.00030 0.00008 -0.00001 0.00001 0.00001 140 4YZ 0.00008 -0.00010 0.00005 -0.00003 -0.00001 141 19 O 1S -0.00367 -0.00071 0.00051 -0.00008 -0.00048 142 2S 0.00817 0.00097 -0.00101 0.00029 0.00113 143 2PX 0.01166 0.01571 -0.00386 0.00161 0.00363 144 2PY 0.00111 0.00289 -0.00036 -0.00047 -0.00057 145 2PZ 0.00409 0.03341 -0.00241 0.00108 0.00235 146 3S 0.01352 -0.00007 -0.00312 0.00022 0.00269 147 3PX 0.00815 0.01213 -0.00320 0.00123 0.00273 148 3PY 0.00039 0.00169 -0.00004 -0.00027 -0.00060 149 3PZ 0.00476 0.02472 -0.00227 0.00116 0.00196 150 4XX -0.00053 0.00058 0.00032 -0.00008 -0.00019 151 4YY -0.00032 -0.00001 0.00003 0.00004 0.00003 152 4ZZ 0.00009 -0.00031 -0.00004 0.00002 -0.00001 153 4XY -0.00069 -0.00047 0.00017 -0.00006 -0.00016 154 4XZ -0.00013 -0.00010 0.00010 -0.00002 -0.00010 155 4YZ 0.00010 -0.00133 0.00000 0.00001 -0.00003 156 20 C 1S 0.00303 -0.00322 -0.00136 0.00003 0.00050 157 2S -0.00508 0.00394 0.00219 -0.00022 -0.00107 158 2PX -0.01966 0.00523 0.00744 -0.00284 -0.00457 159 2PY -0.00940 0.00968 0.00215 -0.00071 -0.00135 160 2PZ -0.00327 -0.01192 0.00482 -0.00169 -0.00251 161 3S -0.01615 0.01053 0.00463 -0.00125 -0.00270 162 3PX -0.01069 0.00267 0.00475 -0.00209 -0.00276 163 3PY -0.00503 0.00539 0.00286 -0.00033 -0.00257 164 3PZ -0.00600 -0.00718 0.00364 -0.00131 -0.00178 165 4XX -0.00009 -0.00164 0.00008 -0.00006 -0.00011 166 4YY -0.00016 -0.00010 -0.00005 0.00005 0.00000 167 4ZZ 0.00022 0.00151 -0.00012 0.00008 0.00012 168 4XY -0.00030 0.00096 0.00002 0.00005 -0.00006 169 4XZ -0.00049 -0.00008 0.00026 -0.00009 -0.00026 170 4YZ 0.00080 -0.00020 -0.00012 0.00007 0.00005 171 21 H 1S -0.00555 0.01039 -0.00003 0.00008 0.00030 172 2S 0.00098 0.00217 -0.00259 0.00051 0.00254 173 22 C 1S -0.00059 0.00228 -0.00016 0.00001 -0.00016 174 2S -0.00053 -0.00320 0.00025 -0.00008 0.00035 175 2PX -0.00025 -0.01256 0.00239 -0.00133 -0.00044 176 2PY 0.00521 -0.00324 -0.00105 0.00075 0.00031 177 2PZ -0.00525 -0.01129 0.00074 -0.00048 -0.00004 178 3S 0.00615 -0.01200 0.00063 -0.00002 -0.00020 179 3PX -0.00337 -0.01093 0.00100 -0.00068 0.00017 180 3PY 0.00512 0.00280 0.00021 0.00047 -0.00081 181 3PZ 0.00081 -0.00580 0.00097 -0.00066 -0.00019 182 4XX -0.00024 -0.00021 -0.00006 0.00003 -0.00002 183 4YY -0.00012 -0.00002 0.00007 -0.00001 -0.00004 184 4ZZ 0.00006 0.00076 -0.00007 0.00001 0.00003 185 4XY -0.00104 0.00008 0.00035 -0.00013 -0.00023 186 4XZ 0.00101 -0.00045 -0.00009 0.00005 0.00006 187 4YZ -0.00020 -0.00033 0.00034 -0.00013 -0.00018 188 23 H 1S 0.00017 0.00378 0.00117 -0.00054 -0.00040 189 2S 0.00075 0.00921 0.00199 -0.00065 -0.00129 96 97 98 99 100 96 4XY 0.00089 97 4XZ 0.00040 0.00065 98 4YZ -0.00001 -0.00032 0.00095 99 11 H 1S -0.00170 0.00471 -0.01046 0.21677 100 2S -0.00232 0.00364 -0.00945 0.17930 0.17241 101 12 H 1S 0.00990 0.00625 0.00220 -0.02461 -0.05553 102 2S 0.00889 0.00502 0.00252 -0.05111 -0.06291 103 13 H 1S 0.00086 -0.00019 -0.00072 0.00337 0.00687 104 2S 0.00188 -0.00024 -0.00174 0.00973 0.01666 105 14 H 1S -0.00056 0.00042 0.00069 -0.00920 -0.02202 106 2S -0.00134 -0.00063 0.00166 -0.02129 -0.03595 107 15 C 1S 0.00001 -0.00012 0.00000 0.00065 0.00001 108 2S 0.00000 0.00023 -0.00009 -0.00191 0.00066 109 2PX 0.00000 0.00023 -0.00020 -0.00270 -0.00041 110 2PY 0.00032 0.00014 0.00001 -0.00507 -0.00586 111 2PZ -0.00004 -0.00011 -0.00009 0.00138 -0.00251 112 3S -0.00002 0.00033 -0.00014 -0.00318 -0.00051 113 3PX -0.00003 -0.00014 -0.00003 -0.00186 -0.00212 114 3PY 0.00037 0.00001 0.00000 -0.00537 -0.00796 115 3PZ 0.00001 -0.00010 0.00010 0.00103 0.00150 116 4XX 0.00000 -0.00003 0.00004 0.00052 0.00096 117 4YY 0.00001 0.00003 -0.00001 -0.00043 -0.00048 118 4ZZ -0.00001 -0.00002 -0.00002 0.00012 -0.00048 119 4XY -0.00002 0.00003 0.00001 0.00038 0.00090 120 4XZ 0.00001 -0.00001 0.00004 0.00003 0.00060 121 4YZ 0.00000 0.00001 0.00003 0.00021 0.00118 122 16 H 1S 0.00000 -0.00015 0.00026 0.00165 0.00413 123 2S -0.00004 -0.00051 0.00047 0.00327 0.00566 124 17 H 1S -0.00003 0.00000 -0.00018 0.00038 -0.00304 125 2S -0.00004 -0.00012 -0.00031 0.00004 -0.00684 126 18 O 1S -0.00017 0.00006 -0.00003 0.00093 0.00142 127 2S 0.00034 -0.00013 -0.00002 -0.00183 -0.00309 128 2PX 0.00025 -0.00064 0.00013 0.00018 -0.00321 129 2PY 0.00005 -0.00020 -0.00009 -0.00170 -0.00048 130 2PZ -0.00016 -0.00038 0.00034 0.00091 -0.00475 131 3S 0.00126 -0.00016 0.00041 -0.00731 -0.00847 132 3PX 0.00023 -0.00058 0.00025 -0.00047 -0.00270 133 3PY 0.00013 -0.00013 -0.00005 -0.00153 -0.00017 134 3PZ -0.00030 -0.00046 0.00017 0.00141 -0.00447 135 4XX -0.00004 0.00004 -0.00003 0.00042 0.00082 136 4YY -0.00002 0.00001 -0.00003 0.00010 0.00013 137 4ZZ -0.00003 -0.00002 -0.00004 0.00013 -0.00029 138 4XY 0.00002 -0.00002 0.00001 0.00007 -0.00013 139 4XZ -0.00001 0.00001 0.00001 0.00006 0.00020 140 4YZ -0.00001 0.00001 -0.00001 -0.00006 -0.00020 141 19 O 1S 0.00014 0.00004 -0.00009 -0.00258 -0.00236 142 2S -0.00024 0.00002 0.00023 0.00478 0.00442 143 2PX -0.00018 -0.00019 0.00050 0.01275 0.02355 144 2PY 0.00002 -0.00045 0.00027 -0.00189 -0.00793 145 2PZ 0.00008 -0.00013 0.00117 0.00315 0.02459 146 3S -0.00112 -0.00008 0.00005 0.01925 0.01853 147 3PX -0.00027 -0.00015 0.00031 0.01151 0.01922 148 3PY 0.00008 -0.00037 0.00016 -0.00251 -0.00761 149 3PZ 0.00018 -0.00011 0.00101 0.00138 0.01707 150 4XX 0.00006 0.00002 0.00002 -0.00134 -0.00120 151 4YY 0.00001 0.00002 0.00002 -0.00040 0.00027 152 4ZZ 0.00001 -0.00003 0.00001 -0.00038 -0.00064 153 4XY 0.00001 0.00001 -0.00002 -0.00065 -0.00086 154 4XZ 0.00001 -0.00002 -0.00002 -0.00033 -0.00069 155 4YZ -0.00002 0.00000 -0.00003 0.00017 -0.00077 156 20 C 1S -0.00038 -0.00042 -0.00007 0.00527 0.00154 157 2S 0.00071 0.00107 0.00035 -0.00989 -0.00350 158 2PX 0.00066 0.00080 -0.00036 -0.02034 -0.01468 159 2PY 0.00040 0.00036 -0.00022 -0.00878 -0.00001 160 2PZ 0.00003 -0.00008 -0.00084 -0.00529 -0.01675 161 3S 0.00136 0.00062 0.00098 -0.03049 -0.02130 162 3PX 0.00007 0.00061 -0.00028 -0.00988 -0.00873 163 3PY 0.00068 0.00055 0.00030 -0.01592 -0.01604 164 3PZ 0.00051 0.00031 -0.00062 -0.00563 -0.00796 165 4XX -0.00012 -0.00013 -0.00010 0.00064 -0.00125 166 4YY 0.00001 0.00004 0.00003 -0.00016 0.00008 167 4ZZ 0.00004 0.00001 0.00002 0.00013 0.00120 168 4XY -0.00003 -0.00005 0.00003 -0.00028 -0.00041 169 4XZ -0.00001 -0.00010 -0.00002 -0.00112 -0.00224 170 4YZ -0.00007 -0.00011 -0.00001 0.00061 -0.00075 171 21 H 1S 0.00049 0.00093 0.00025 -0.00266 0.01260 172 2S -0.00004 0.00077 -0.00041 0.01601 0.03128 173 22 C 1S -0.00002 -0.00023 0.00005 -0.00089 -0.00225 174 2S -0.00012 0.00039 -0.00009 0.00093 0.00354 175 2PX 0.00015 0.00156 -0.00041 -0.00030 0.01051 176 2PY 0.00039 0.00014 0.00071 -0.00055 -0.00519 177 2PZ 0.00053 0.00103 -0.00021 0.00171 0.00986 178 3S -0.00068 0.00133 -0.00091 0.00694 0.00815 179 3PX 0.00054 0.00122 -0.00033 0.00101 0.01119 180 3PY 0.00060 -0.00003 0.00057 -0.00437 -0.01101 181 3PZ -0.00011 0.00086 -0.00004 0.00150 0.00610 182 4XX 0.00007 -0.00001 -0.00002 0.00022 0.00037 183 4YY -0.00001 0.00003 0.00003 -0.00038 -0.00044 184 4ZZ -0.00004 -0.00007 0.00001 -0.00001 -0.00021 185 4XY 0.00004 0.00002 -0.00005 -0.00092 -0.00096 186 4XZ 0.00000 0.00002 0.00000 0.00021 0.00034 187 4YZ -0.00001 0.00001 -0.00007 -0.00054 -0.00087 188 23 H 1S -0.00033 -0.00018 -0.00017 -0.00222 -0.00346 189 2S 0.00003 -0.00048 0.00043 -0.00824 -0.01426 101 102 103 104 105 101 12 H 1S 0.21519 102 2S 0.17214 0.15964 103 13 H 1S -0.00040 0.00029 0.21724 104 2S 0.00019 -0.00060 0.17508 0.16428 105 14 H 1S 0.00019 0.00012 -0.02200 -0.02493 0.21724 106 2S -0.00468 -0.00455 -0.02492 -0.03127 0.17508 107 15 C 1S -0.00085 -0.00217 -0.00011 0.00008 -0.00011 108 2S 0.00272 0.00712 -0.00046 -0.00106 -0.00046 109 2PX 0.00323 0.00980 0.00046 -0.00132 0.00046 110 2PY 0.00622 0.00907 -0.00125 -0.00019 0.00125 111 2PZ -0.00156 -0.00119 -0.00164 0.00139 -0.00164 112 3S 0.00387 0.00947 0.00059 -0.00064 0.00060 113 3PX -0.00003 -0.00267 0.00268 0.00264 0.00267 114 3PY 0.00696 0.01009 -0.00270 -0.00379 0.00270 115 3PZ -0.00187 -0.00586 -0.00340 -0.00048 -0.00340 116 4XX -0.00081 -0.00244 -0.00036 -0.00001 -0.00036 117 4YY 0.00063 0.00159 0.00005 -0.00008 0.00005 118 4ZZ -0.00004 0.00007 0.00009 -0.00007 0.00009 119 4XY -0.00036 -0.00069 0.00016 0.00016 -0.00016 120 4XZ -0.00022 -0.00119 -0.00029 0.00016 -0.00029 121 4YZ -0.00038 -0.00057 0.00048 -0.00036 -0.00048 122 16 H 1S -0.00321 -0.01108 -0.00125 0.00030 -0.00125 123 2S -0.00781 -0.02543 -0.00258 0.00182 -0.00258 124 17 H 1S 0.00041 0.00365 0.00014 0.00040 0.00014 125 2S 0.00112 0.00548 0.00523 0.00336 0.00522 126 18 O 1S -0.00084 -0.00168 0.00130 -0.00056 -0.00024 127 2S 0.00221 0.00459 -0.00406 -0.00094 0.00104 128 2PX -0.00346 -0.01451 -0.00787 0.00138 -0.00036 129 2PY 0.00090 0.00447 0.00129 -0.00569 -0.00029 130 2PZ -0.00468 -0.02097 -0.01335 0.00826 -0.00077 131 3S 0.00626 0.01140 0.00047 0.00858 -0.00178 132 3PX -0.00397 -0.01389 -0.00364 0.00378 -0.00173 133 3PY 0.00110 0.00490 0.00134 -0.00261 -0.00055 134 3PZ -0.00449 -0.01877 -0.01084 0.00333 -0.00012 135 4XX -0.00013 0.00012 -0.00012 0.00019 0.00000 136 4YY 0.00009 0.00034 -0.00052 -0.00103 0.00012 137 4ZZ 0.00004 -0.00022 0.00005 -0.00066 0.00016 138 4XY -0.00016 -0.00071 -0.00015 0.00023 -0.00010 139 4XZ -0.00004 -0.00016 0.00039 0.00027 -0.00005 140 4YZ 0.00015 -0.00001 -0.00060 0.00033 0.00007 141 19 O 1S 0.00283 0.00487 -0.00024 -0.00051 0.00130 142 2S -0.00546 -0.01002 0.00104 0.00232 -0.00406 143 2PX -0.01672 -0.04161 -0.00036 0.00181 -0.00787 144 2PY 0.00082 0.00280 0.00029 -0.00247 -0.00129 145 2PZ -0.00971 -0.02836 -0.00078 -0.00436 -0.01335 146 3S -0.02005 -0.02791 -0.00178 -0.00258 0.00047 147 3PX -0.01460 -0.03392 -0.00173 -0.00070 -0.00364 148 3PY 0.00186 0.00266 0.00055 -0.00095 -0.00134 149 3PZ -0.00718 -0.02416 -0.00012 -0.00156 -0.01084 150 4XX 0.00151 0.00237 0.00000 -0.00020 -0.00012 151 4YY 0.00015 0.00023 0.00012 0.00029 -0.00052 152 4ZZ 0.00007 -0.00001 0.00016 0.00056 0.00005 153 4XY 0.00072 0.00189 0.00010 0.00003 0.00015 154 4XZ 0.00045 0.00068 -0.00005 -0.00015 0.00039 155 4YZ -0.00006 0.00009 -0.00007 0.00010 0.00060 156 20 C 1S -0.00569 -0.00774 0.00002 -0.00006 -0.00021 157 2S 0.01142 0.01692 -0.00081 -0.00124 0.00178 158 2PX 0.02670 0.06151 0.00140 -0.00782 0.00448 159 2PY 0.00982 0.01884 0.00105 0.00046 0.00132 160 2PZ 0.01420 0.03320 -0.00024 -0.00694 0.00415 161 3S 0.02483 0.03965 0.00819 0.01022 -0.00487 162 3PX 0.01504 0.03713 -0.00087 -0.00998 0.01026 163 3PY 0.01742 0.02693 -0.00425 -0.00992 0.00725 164 3PZ 0.01523 0.03098 0.00481 0.00221 -0.00468 165 4XX -0.00108 -0.00019 0.00001 -0.00018 0.00094 166 4YY 0.00009 0.00024 0.00001 -0.00014 -0.00008 167 4ZZ -0.00012 -0.00138 -0.00010 0.00003 -0.00042 168 4XY -0.00011 -0.00081 -0.00040 -0.00092 0.00001 169 4XZ 0.00077 0.00156 -0.00019 -0.00060 0.00034 170 4YZ -0.00087 -0.00221 -0.00037 -0.00057 -0.00014 171 21 H 1S 0.00330 0.00435 0.00126 0.00342 -0.00203 172 2S -0.00995 -0.01571 0.00406 0.00957 -0.00887 173 22 C 1S -0.00017 -0.00101 -0.00021 -0.00032 0.00002 174 2S -0.00010 0.00165 0.00178 0.00115 -0.00081 175 2PX 0.00825 0.02950 0.00449 0.01194 0.00140 176 2PY -0.00090 -0.00627 -0.00132 -0.00115 -0.00105 177 2PZ 0.00462 0.02402 0.00415 0.00746 -0.00024 178 3S 0.00309 0.00911 -0.00487 -0.00908 0.00819 179 3PX 0.00534 0.02229 0.01027 0.01681 -0.00087 180 3PY 0.00559 0.00152 -0.00725 -0.01081 0.00425 181 3PZ 0.00481 0.01616 -0.00468 -0.00448 0.00481 182 4XX -0.00021 0.00068 0.00094 0.00039 0.00001 183 4YY 0.00033 0.00028 -0.00008 -0.00004 0.00001 184 4ZZ -0.00032 -0.00144 -0.00042 0.00006 -0.00010 185 4XY 0.00128 0.00305 -0.00001 -0.00063 0.00040 186 4XZ -0.00034 -0.00062 0.00034 0.00061 -0.00019 187 4YZ 0.00108 0.00220 0.00014 -0.00044 0.00037 188 23 H 1S 0.00274 0.00043 -0.00203 -0.00328 0.00125 189 2S 0.00830 0.00474 -0.00887 -0.01223 0.00406 106 107 108 109 110 106 2S 0.16428 107 15 C 1S 0.00008 2.04988 108 2S -0.00106 -0.06565 0.34507 109 2PX -0.00132 0.01936 -0.03141 0.38989 110 2PY 0.00019 0.00000 0.00000 -0.00002 0.29479 111 2PZ 0.00139 -0.00690 0.01462 0.02500 0.00000 112 3S -0.00064 -0.14934 0.26011 -0.06914 0.00002 113 3PX 0.00264 0.01725 -0.03493 0.12988 0.00000 114 3PY 0.00379 0.00000 0.00001 0.00001 0.07133 115 3PZ -0.00047 -0.00161 0.00462 0.00308 -0.00001 116 4XX -0.00001 -0.01697 -0.00181 -0.00427 0.00000 117 4YY -0.00008 -0.01319 -0.01006 0.02121 0.00000 118 4ZZ -0.00007 -0.01826 0.00097 -0.01467 0.00000 119 4XY -0.00016 0.00000 0.00000 0.00000 0.02765 120 4XZ 0.00016 -0.00017 -0.00018 -0.01749 0.00000 121 4YZ 0.00036 0.00000 0.00000 0.00000 -0.01017 122 16 H 1S 0.00030 -0.05869 0.11885 -0.21456 0.00002 123 2S 0.00182 -0.00827 0.02348 -0.17712 0.00001 124 17 H 1S 0.00040 -0.06049 0.12724 -0.05010 0.00000 125 2S 0.00335 -0.01310 0.03867 -0.02109 -0.00001 126 18 O 1S -0.00051 0.00368 -0.00203 -0.02028 0.02802 127 2S 0.00232 -0.00673 0.00298 0.04950 -0.06707 128 2PX 0.00181 0.03471 -0.07273 -0.09691 0.17476 129 2PY 0.00247 -0.05993 0.13213 0.18922 -0.22061 130 2PZ -0.00435 -0.01054 0.01805 0.03497 -0.06331 131 3S -0.00258 0.01957 -0.05251 0.03486 -0.03408 132 3PX -0.00069 0.01125 -0.02667 -0.05640 0.07989 133 3PY 0.00096 -0.03577 0.07756 0.11136 -0.13353 134 3PZ -0.00156 -0.00084 -0.00024 0.00518 -0.02258 135 4XX -0.00020 -0.00075 0.00110 -0.00914 0.00066 136 4YY 0.00029 -0.00707 0.01324 0.01503 -0.01035 137 4ZZ 0.00056 0.00146 -0.00268 -0.00327 0.00276 138 4XY -0.00003 0.00478 -0.00902 -0.00118 0.00633 139 4XZ -0.00015 0.00071 -0.00063 0.00111 -0.00043 140 4YZ -0.00010 -0.00109 0.00217 0.00148 0.00047 141 19 O 1S -0.00057 0.00368 -0.00203 -0.02027 -0.02801 142 2S -0.00093 -0.00672 0.00297 0.04949 0.06704 143 2PX 0.00138 0.03471 -0.07273 -0.09693 -0.17477 144 2PY 0.00570 0.05991 -0.13209 -0.18920 -0.22061 145 2PZ 0.00827 -0.01053 0.01803 0.03495 0.06327 146 3S 0.00859 0.01957 -0.05251 0.03486 0.03407 147 3PX 0.00378 0.01126 -0.02667 -0.05642 -0.07990 148 3PY 0.00262 0.03576 -0.07754 -0.11136 -0.13354 149 3PZ 0.00333 -0.00084 -0.00024 0.00518 0.02256 150 4XX 0.00019 -0.00075 0.00111 -0.00913 -0.00066 151 4YY -0.00103 -0.00707 0.01324 0.01503 0.01035 152 4ZZ -0.00066 0.00146 -0.00268 -0.00327 -0.00276 153 4XY -0.00023 -0.00478 0.00903 0.00118 0.00633 154 4XZ 0.00027 0.00071 -0.00063 0.00111 0.00043 155 4YZ -0.00033 0.00108 -0.00217 -0.00148 0.00047 156 20 C 1S -0.00032 -0.00314 0.00673 0.01268 0.00315 157 2S 0.00115 0.00638 -0.01754 -0.03068 -0.00785 158 2PX 0.01194 -0.01153 0.03151 0.02353 0.03051 159 2PY 0.00115 -0.00990 0.03286 0.02100 -0.02358 160 2PZ 0.00744 0.00088 0.00093 -0.02324 -0.03726 161 3S -0.00909 0.00659 -0.00918 -0.04601 0.01697 162 3PX 0.01681 -0.00869 0.01920 0.02154 0.02818 163 3PY 0.01081 -0.00707 0.01699 0.00388 -0.02953 164 3PZ -0.00449 -0.00110 0.00907 -0.00788 -0.02185 165 4XX 0.00039 -0.00090 0.00265 0.00613 0.00295 166 4YY -0.00004 0.00096 -0.00239 -0.00375 -0.00283 167 4ZZ 0.00006 -0.00057 0.00111 0.00264 0.00156 168 4XY 0.00063 -0.00137 0.00301 0.00532 0.00802 169 4XZ 0.00061 -0.00004 -0.00068 -0.00384 0.00057 170 4YZ 0.00044 0.00181 -0.00437 -0.00547 -0.00723 171 21 H 1S -0.00328 -0.00639 0.01741 0.02347 0.02367 172 2S -0.01223 -0.00664 0.01861 0.03203 0.02339 173 22 C 1S -0.00006 -0.00314 0.00673 0.01268 -0.00315 174 2S -0.00124 0.00638 -0.01754 -0.03068 0.00785 175 2PX -0.00783 -0.01153 0.03151 0.02354 -0.03051 176 2PY -0.00046 0.00990 -0.03286 -0.02100 -0.02359 177 2PZ -0.00695 0.00088 0.00093 -0.02323 0.03728 178 3S 0.01021 0.00660 -0.00918 -0.04601 -0.01697 179 3PX -0.00999 -0.00869 0.01920 0.02154 -0.02817 180 3PY 0.00992 0.00707 -0.01699 -0.00387 -0.02954 181 3PZ 0.00221 -0.00110 0.00907 -0.00787 0.02186 182 4XX -0.00018 -0.00090 0.00265 0.00613 -0.00294 183 4YY -0.00014 0.00096 -0.00239 -0.00374 0.00283 184 4ZZ 0.00003 -0.00057 0.00111 0.00264 -0.00156 185 4XY 0.00092 0.00137 -0.00301 -0.00532 0.00802 186 4XZ -0.00060 -0.00004 -0.00068 -0.00384 -0.00057 187 4YZ 0.00057 -0.00181 0.00437 0.00547 -0.00723 188 23 H 1S 0.00342 -0.00639 0.01742 0.02348 -0.02367 189 2S 0.00957 -0.00664 0.01862 0.03204 -0.02339 111 112 113 114 115 111 2PZ 0.46075 112 3S 0.01016 0.23163 113 3PX -0.00347 -0.03445 0.05548 114 3PY -0.00001 0.00001 0.00000 0.02777 115 3PZ 0.16105 -0.00048 0.00131 -0.00001 0.06559 116 4XX -0.01504 -0.00001 0.00078 0.00000 -0.00236 117 4YY -0.00791 -0.01252 0.00632 0.00000 -0.00359 118 4ZZ 0.02221 0.00474 -0.00612 0.00000 0.00600 119 4XY 0.00000 0.00000 0.00000 0.00411 0.00000 120 4XZ -0.01532 0.00241 -0.00337 0.00000 -0.00256 121 4YZ 0.00000 0.00000 0.00000 -0.00225 0.00000 122 16 H 1S -0.17368 0.11412 -0.06664 0.00000 -0.04685 123 2S -0.16457 0.03154 -0.03655 0.00000 -0.02966 124 17 H 1S 0.27566 0.10520 -0.03678 0.00000 0.08870 125 2S 0.22747 0.03138 -0.02459 -0.00001 0.06330 126 18 O 1S 0.00806 0.02965 0.00241 0.00259 -0.00277 127 2S -0.01878 -0.07504 -0.00617 -0.00242 0.00520 128 2PX 0.03590 -0.04358 -0.01036 0.07795 0.04614 129 2PY -0.06954 0.09851 0.06250 -0.01593 -0.02571 130 2PZ -0.01033 0.00491 0.04479 -0.01976 0.04520 131 3S -0.01697 -0.13434 -0.01248 0.00766 0.01192 132 3PX 0.00575 -0.01208 -0.00014 0.04106 0.02740 133 3PY -0.03799 0.05908 0.03572 -0.00584 -0.01359 134 3PZ -0.02125 -0.00683 0.02734 -0.00582 0.02750 135 4XX -0.00076 0.00254 -0.00327 -0.00023 0.00008 136 4YY -0.00494 0.00995 0.00460 -0.00087 -0.00198 137 4ZZ 0.00638 -0.00062 -0.00084 0.00006 0.00090 138 4XY 0.00327 -0.00667 0.00074 0.00320 0.00251 139 4XZ -0.00699 0.00039 0.00116 -0.00090 -0.00266 140 4YZ 0.00679 0.00166 0.00140 -0.00067 0.00418 141 19 O 1S 0.00806 0.02965 0.00241 -0.00259 -0.00277 142 2S -0.01878 -0.07504 -0.00617 0.00241 0.00520 143 2PX 0.03589 -0.04359 -0.01036 -0.07797 0.04614 144 2PY 0.06952 -0.09851 -0.06252 -0.01594 0.02571 145 2PZ -0.01033 0.00490 0.04480 0.01975 0.04521 146 3S -0.01698 -0.13434 -0.01247 -0.00766 0.01192 147 3PX 0.00575 -0.01209 -0.00014 -0.04107 0.02741 148 3PY 0.03798 -0.05908 -0.03574 -0.00585 0.01359 149 3PZ -0.02124 -0.00684 0.02734 0.00581 0.02751 150 4XX -0.00076 0.00254 -0.00327 0.00023 0.00008 151 4YY -0.00493 0.00995 0.00460 0.00088 -0.00198 152 4ZZ 0.00638 -0.00062 -0.00084 -0.00006 0.00089 153 4XY -0.00326 0.00667 -0.00074 0.00320 -0.00251 154 4XZ -0.00699 0.00039 0.00116 0.00091 -0.00266 155 4YZ -0.00679 -0.00166 -0.00140 -0.00067 -0.00418 156 20 C 1S -0.00738 0.01015 0.01056 0.00295 -0.00561 157 2S 0.01914 -0.01295 -0.01965 -0.00741 0.00942 158 2PX -0.02700 0.04936 -0.00273 0.03169 -0.01388 159 2PY -0.00820 0.04940 0.01597 -0.00309 -0.00427 160 2PZ -0.00102 -0.00081 -0.03446 -0.02777 -0.00635 161 3S 0.03497 0.00519 -0.02794 0.00490 0.00687 162 3PX -0.02187 0.02304 -0.00701 0.01051 -0.01224 163 3PY 0.00446 0.02300 -0.00175 0.00032 -0.00257 164 3PZ -0.00484 0.01582 -0.01562 -0.00460 -0.00742 165 4XX -0.00296 0.00059 0.00036 -0.00021 -0.00345 166 4YY 0.00195 -0.00173 -0.00157 0.00093 0.00071 167 4ZZ -0.00165 0.00098 0.00328 -0.00015 0.00177 168 4XY -0.00251 0.00263 0.00344 0.00334 -0.00021 169 4XZ 0.00166 0.00112 -0.00084 0.00257 -0.00038 170 4YZ 0.00160 -0.00502 -0.00130 -0.00314 0.00124 171 21 H 1S -0.00881 0.02691 0.01897 0.01604 0.00209 172 2S -0.02332 0.02466 0.02622 0.01283 0.00068 173 22 C 1S -0.00738 0.01015 0.01057 -0.00295 -0.00561 174 2S 0.01914 -0.01295 -0.01966 0.00741 0.00942 175 2PX -0.02701 0.04936 -0.00273 -0.03167 -0.01388 176 2PY 0.00820 -0.04940 -0.01597 -0.00310 0.00427 177 2PZ -0.00103 -0.00080 -0.03446 0.02778 -0.00635 178 3S 0.03497 0.00518 -0.02795 -0.00489 0.00687 179 3PX -0.02188 0.02303 -0.00701 -0.01050 -0.01224 180 3PY -0.00446 -0.02300 0.00175 0.00031 0.00257 181 3PZ -0.00485 0.01583 -0.01562 0.00461 -0.00743 182 4XX -0.00296 0.00059 0.00036 0.00021 -0.00345 183 4YY 0.00195 -0.00173 -0.00157 -0.00093 0.00071 184 4ZZ -0.00165 0.00098 0.00328 0.00015 0.00177 185 4XY 0.00251 -0.00263 -0.00344 0.00334 0.00021 186 4XZ 0.00166 0.00112 -0.00084 -0.00257 -0.00038 187 4YZ -0.00160 0.00502 0.00130 -0.00314 -0.00124 188 23 H 1S -0.00881 0.02692 0.01896 -0.01604 0.00209 189 2S -0.02332 0.02467 0.02622 -0.01284 0.00068 116 117 118 119 120 116 4XX 0.00243 117 4YY -0.00114 0.00355 118 4ZZ -0.00063 -0.00161 0.00259 119 4XY 0.00000 0.00000 0.00000 0.00351 120 4XZ 0.00114 -0.00048 -0.00084 0.00000 0.00234 121 4YZ 0.00000 0.00000 0.00000 -0.00055 0.00000 122 16 H 1S 0.01187 -0.01320 -0.00196 0.00000 0.01733 123 2S 0.01580 -0.01025 -0.00597 0.00000 0.01985 124 17 H 1S -0.01009 -0.01175 0.01844 0.00000 -0.00999 125 2S -0.01136 -0.00629 0.01676 0.00000 -0.01246 126 18 O 1S 0.00099 -0.00619 0.00364 0.00596 0.00064 127 2S -0.00186 0.01488 -0.00782 -0.01406 -0.00192 128 2PX 0.02081 -0.02164 0.00452 0.00417 0.00781 129 2PY 0.00949 -0.00440 -0.00733 -0.02791 -0.00847 130 2PZ 0.01053 0.00453 -0.01648 -0.01232 0.01796 131 3S -0.00485 0.02277 -0.01118 -0.01301 0.00159 132 3PX 0.01458 -0.01357 0.00075 -0.00047 0.00694 133 3PY 0.00613 -0.00340 -0.00409 -0.01783 -0.00506 134 3PZ 0.00906 0.00146 -0.01069 -0.00717 0.01305 135 4XX 0.00018 -0.00055 0.00024 0.00004 0.00057 136 4YY 0.00064 -0.00033 -0.00056 -0.00123 -0.00071 137 4ZZ -0.00056 -0.00034 0.00092 0.00065 -0.00050 138 4XY 0.00093 -0.00083 0.00020 0.00007 0.00009 139 4XZ 0.00004 0.00034 -0.00049 0.00026 0.00035 140 4YZ -0.00001 0.00022 -0.00038 -0.00008 0.00059 141 19 O 1S 0.00098 -0.00619 0.00363 -0.00596 0.00063 142 2S -0.00185 0.01488 -0.00782 0.01406 -0.00192 143 2PX 0.02080 -0.02164 0.00452 -0.00417 0.00781 144 2PY -0.00949 0.00439 0.00734 -0.02791 0.00847 145 2PZ 0.01053 0.00453 -0.01647 0.01231 0.01796 146 3S -0.00485 0.02277 -0.01118 0.01301 0.00160 147 3PX 0.01458 -0.01357 0.00076 0.00046 0.00694 148 3PY -0.00614 0.00339 0.00409 -0.01783 0.00505 149 3PZ 0.00905 0.00145 -0.01068 0.00717 0.01305 150 4XX 0.00018 -0.00055 0.00024 -0.00004 0.00057 151 4YY 0.00064 -0.00033 -0.00056 0.00123 -0.00071 152 4ZZ -0.00056 -0.00034 0.00092 -0.00065 -0.00050 153 4XY -0.00093 0.00083 -0.00020 0.00007 -0.00009 154 4XZ 0.00004 0.00034 -0.00049 -0.00026 0.00035 155 4YZ 0.00001 -0.00022 0.00038 -0.00008 -0.00059 156 20 C 1S -0.00080 0.00216 -0.00173 -0.00068 0.00080 157 2S 0.00210 -0.00472 0.00371 0.00166 -0.00198 158 2PX -0.00733 0.00926 -0.00745 -0.00086 0.00588 159 2PY 0.00190 -0.00494 0.00112 -0.00201 0.00055 160 2PZ 0.00471 -0.00647 0.00216 0.00226 -0.00268 161 3S -0.00284 -0.00306 0.00512 0.00068 -0.00164 162 3PX -0.00316 0.00456 -0.00388 0.00386 0.00126 163 3PY -0.00097 -0.00140 0.00126 -0.00347 -0.00087 164 3PZ 0.00061 -0.00241 0.00064 -0.00208 -0.00070 165 4XX -0.00048 0.00034 0.00021 0.00027 -0.00104 166 4YY -0.00031 0.00017 0.00013 -0.00068 0.00015 167 4ZZ 0.00078 -0.00013 -0.00067 0.00053 0.00079 168 4XY 0.00045 -0.00018 -0.00033 0.00051 0.00003 169 4XZ -0.00076 0.00039 0.00018 -0.00063 0.00020 170 4YZ 0.00012 -0.00003 0.00020 -0.00023 0.00020 171 21 H 1S 0.00020 -0.00001 -0.00167 0.00039 0.00197 172 2S 0.00292 -0.00055 -0.00352 0.00063 0.00320 173 22 C 1S -0.00080 0.00216 -0.00173 0.00068 0.00080 174 2S 0.00210 -0.00472 0.00371 -0.00166 -0.00198 175 2PX -0.00733 0.00926 -0.00745 0.00086 0.00588 176 2PY -0.00190 0.00494 -0.00112 -0.00201 -0.00055 177 2PZ 0.00471 -0.00647 0.00216 -0.00226 -0.00268 178 3S -0.00284 -0.00306 0.00512 -0.00068 -0.00164 179 3PX -0.00316 0.00456 -0.00389 -0.00386 0.00126 180 3PY 0.00097 0.00140 -0.00126 -0.00347 0.00087 181 3PZ 0.00061 -0.00241 0.00064 0.00208 -0.00070 182 4XX -0.00048 0.00034 0.00021 -0.00027 -0.00104 183 4YY -0.00031 0.00018 0.00013 0.00068 0.00015 184 4ZZ 0.00078 -0.00013 -0.00067 -0.00053 0.00079 185 4XY -0.00045 0.00018 0.00033 0.00051 -0.00003 186 4XZ -0.00076 0.00039 0.00018 0.00063 0.00020 187 4YZ -0.00012 0.00003 -0.00020 -0.00023 -0.00020 188 23 H 1S 0.00020 -0.00001 -0.00167 -0.00039 0.00197 189 2S 0.00292 -0.00055 -0.00352 -0.00063 0.00320 121 122 123 124 125 121 4YZ 0.00183 122 16 H 1S 0.00000 0.22402 123 2S 0.00000 0.19017 0.21159 124 17 H 1S 0.00000 -0.04284 -0.08778 0.22384 125 2S 0.00000 -0.07924 -0.11041 0.16994 0.15544 126 18 O 1S -0.00161 0.00801 0.00100 0.01124 0.00726 127 2S 0.00408 -0.02061 -0.00590 -0.02518 -0.01492 128 2PX -0.01288 0.06403 0.12383 -0.00182 -0.02324 129 2PY 0.00886 -0.01288 -0.03429 -0.01429 -0.03432 130 2PZ -0.02082 0.05217 0.13129 -0.06395 -0.11723 131 3S 0.00066 -0.03251 0.00355 -0.05214 -0.03217 132 3PX -0.00860 0.05656 0.09829 -0.01060 -0.03136 133 3PY 0.00510 -0.00786 -0.02124 -0.00657 -0.02007 134 3PZ -0.01493 0.04857 0.10797 -0.05252 -0.08472 135 4XX -0.00022 0.00535 0.00405 0.00088 -0.00049 136 4YY 0.00036 -0.00056 -0.00325 0.00015 -0.00212 137 4ZZ 0.00039 -0.00300 -0.00390 0.00490 0.00625 138 4XY -0.00046 -0.00115 0.00318 -0.00129 -0.00065 139 4XZ 0.00001 0.00171 0.00188 -0.00491 -0.00411 140 4YZ -0.00096 -0.00049 0.00198 0.00201 -0.00132 141 19 O 1S 0.00161 0.00800 0.00099 0.01124 0.00725 142 2S -0.00408 -0.02060 -0.00589 -0.02518 -0.01492 143 2PX 0.01288 0.06403 0.12383 -0.00182 -0.02323 144 2PY 0.00885 0.01287 0.03426 0.01430 0.03434 145 2PZ 0.02082 0.05217 0.13128 -0.06394 -0.11720 146 3S -0.00065 -0.03250 0.00358 -0.05215 -0.03218 147 3PX 0.00860 0.05656 0.09829 -0.01060 -0.03135 148 3PY 0.00510 0.00786 0.02122 0.00658 0.02009 149 3PZ 0.01492 0.04856 0.10795 -0.05251 -0.08469 150 4XX 0.00022 0.00535 0.00405 0.00088 -0.00049 151 4YY -0.00036 -0.00056 -0.00325 0.00015 -0.00212 152 4ZZ -0.00039 -0.00300 -0.00390 0.00490 0.00625 153 4XY -0.00046 0.00115 -0.00318 0.00129 0.00065 154 4XZ -0.00001 0.00171 0.00188 -0.00491 -0.00411 155 4YZ -0.00096 0.00049 -0.00198 -0.00201 0.00132 156 20 C 1S 0.00033 -0.00127 0.00095 -0.00640 -0.00610 157 2S -0.00056 0.00250 -0.00189 0.01541 0.01494 158 2PX 0.00624 -0.00525 -0.03557 -0.02378 -0.04145 159 2PY 0.00076 0.00494 -0.00678 0.00702 -0.00542 160 2PZ 0.00037 0.00590 -0.02529 0.01456 0.01429 161 3S -0.00114 -0.00402 -0.02483 0.03114 0.02963 162 3PX 0.00307 -0.00737 -0.03243 -0.01290 -0.01987 163 3PY 0.00150 -0.00321 -0.01794 0.01181 0.00734 164 3PZ 0.00113 0.00177 -0.02143 0.00641 0.00350 165 4XX -0.00104 -0.00398 -0.00782 0.00094 0.00366 166 4YY 0.00032 -0.00002 0.00013 0.00056 0.00073 167 4ZZ 0.00065 0.00291 0.00705 -0.00334 -0.00572 168 4XY 0.00033 0.00086 0.00259 -0.00174 -0.00256 169 4XZ 0.00006 -0.00022 -0.00116 0.00116 0.00167 170 4YZ 0.00012 0.00136 0.00381 -0.00005 0.00088 171 21 H 1S 0.00185 0.00316 0.00886 -0.00859 -0.01971 172 2S 0.00225 0.01187 0.02653 -0.02133 -0.03375 173 22 C 1S -0.00033 -0.00127 0.00095 -0.00640 -0.00610 174 2S 0.00056 0.00250 -0.00188 0.01541 0.01494 175 2PX -0.00624 -0.00525 -0.03557 -0.02379 -0.04145 176 2PY 0.00076 -0.00494 0.00677 -0.00702 0.00542 177 2PZ -0.00037 0.00591 -0.02529 0.01456 0.01428 178 3S 0.00114 -0.00402 -0.02482 0.03114 0.02963 179 3PX -0.00306 -0.00738 -0.03243 -0.01290 -0.01986 180 3PY 0.00150 0.00321 0.01792 -0.01181 -0.00733 181 3PZ -0.00113 0.00178 -0.02142 0.00640 0.00349 182 4XX 0.00104 -0.00398 -0.00782 0.00094 0.00366 183 4YY -0.00032 -0.00002 0.00013 0.00056 0.00073 184 4ZZ -0.00065 0.00291 0.00705 -0.00334 -0.00572 185 4XY 0.00033 -0.00086 -0.00259 0.00174 0.00256 186 4XZ -0.00006 -0.00022 -0.00116 0.00116 0.00167 187 4YZ 0.00012 -0.00136 -0.00382 0.00005 -0.00088 188 23 H 1S -0.00185 0.00315 0.00885 -0.00859 -0.01971 189 2S -0.00225 0.01187 0.02652 -0.02133 -0.03375 126 127 128 129 130 126 18 O 1S 2.07561 127 2S -0.17779 0.50274 128 2PX 0.00635 -0.01602 0.61890 129 2PY 0.03934 -0.07419 0.05185 0.66751 130 2PZ -0.01474 0.02196 0.12920 -0.00020 0.74390 131 3S -0.24634 0.59439 -0.01666 -0.21224 0.11214 132 3PX 0.00455 -0.01073 0.37207 0.06150 0.14985 133 3PY 0.02576 -0.04951 0.05986 0.42595 -0.00050 134 3PZ -0.01067 0.01634 0.13508 -0.00839 0.49387 135 4XX -0.01619 -0.00080 0.00624 -0.00495 0.00255 136 4YY -0.01262 -0.00842 0.00036 0.04101 0.00096 137 4ZZ -0.01277 -0.00781 -0.00492 -0.00627 -0.01861 138 4XY 0.00166 -0.00377 0.02715 0.00460 0.00501 139 4XZ 0.00340 -0.00727 -0.00843 -0.00122 0.00375 140 4YZ -0.00109 0.00217 0.00342 -0.00832 0.02954 141 19 O 1S 0.00077 -0.00160 0.00910 0.01112 -0.00309 142 2S -0.00160 0.00452 -0.01813 -0.02883 0.00328 143 2PX 0.00910 -0.01813 0.00973 -0.00654 0.01636 144 2PY -0.01112 0.02882 0.00657 0.13503 0.00429 145 2PZ -0.00309 0.00328 0.01636 -0.00428 -0.01313 146 3S -0.01101 0.02307 -0.07519 -0.06165 0.01885 147 3PX 0.01177 -0.02562 0.02101 -0.00493 0.01558 148 3PY -0.00498 0.01321 0.01230 0.10395 0.00628 149 3PZ -0.00396 0.00691 0.01001 -0.00411 -0.01053 150 4XX 0.00000 0.00009 0.00255 -0.00359 -0.00262 151 4YY 0.00031 -0.00108 -0.00115 0.00255 -0.00063 152 4ZZ -0.00004 0.00051 0.00203 -0.00079 -0.00134 153 4XY -0.00099 0.00234 -0.00159 0.00245 -0.00155 154 4XZ -0.00039 0.00093 0.00036 0.00260 0.00269 155 4YZ 0.00056 -0.00137 -0.00055 -0.00314 0.00084 156 20 C 1S -0.00167 0.00707 0.00948 0.02371 0.00043 157 2S 0.00506 -0.01595 -0.02371 -0.05641 -0.00377 158 2PX -0.00606 0.01455 -0.05405 0.02194 -0.05070 159 2PY -0.00188 0.01746 0.04110 0.05732 -0.04293 160 2PZ 0.00720 -0.01528 -0.03137 -0.01759 -0.05474 161 3S -0.02204 0.04462 -0.03901 -0.12849 -0.01855 162 3PX 0.00010 -0.00142 -0.06129 -0.02257 -0.06053 163 3PY 0.00839 -0.01356 0.00426 0.07208 -0.04181 164 3PZ -0.00190 0.00723 -0.00347 0.02405 -0.03842 165 4XX 0.00001 0.00037 -0.00316 -0.00010 -0.00257 166 4YY -0.00112 0.00166 0.00309 0.00537 -0.00238 167 4ZZ -0.00027 0.00067 0.00288 -0.00049 0.00310 168 4XY -0.00006 -0.00010 0.00582 0.00299 -0.00420 169 4XZ -0.00024 0.00049 0.00024 0.00140 -0.00090 170 4YZ 0.00031 -0.00054 -0.00542 -0.00363 0.00347 171 21 H 1S -0.00279 0.00879 0.02792 0.02037 -0.00863 172 2S -0.00197 0.00719 0.05716 0.04582 0.00700 173 22 C 1S 0.00575 -0.01014 -0.05526 -0.02649 0.03854 174 2S -0.00817 0.01260 0.11974 0.05513 -0.07485 175 2PX 0.02660 -0.06256 -0.16220 -0.08197 0.18836 176 2PY 0.00953 -0.03255 -0.10593 -0.03446 0.07733 177 2PZ -0.02436 0.05495 0.18093 0.07954 -0.08636 178 3S 0.03492 -0.08913 0.03541 0.06760 -0.08962 179 3PX -0.00476 0.01373 -0.03147 0.02145 0.07250 180 3PY 0.01020 -0.02120 -0.01152 0.04808 0.03328 181 3PZ 0.00952 -0.02437 0.03241 0.00630 -0.03092 182 4XX -0.00322 0.00839 -0.00944 0.01046 -0.02940 183 4YY 0.00182 -0.00409 -0.00918 -0.01653 0.00565 184 4ZZ -0.00090 0.00235 0.01398 0.00638 0.02477 185 4XY -0.00470 0.01079 0.00448 -0.01261 -0.01651 186 4XZ 0.00505 -0.01161 -0.02005 -0.01476 0.00340 187 4YZ 0.00413 -0.00922 -0.01220 0.00926 0.00084 188 23 H 1S 0.01282 -0.02690 -0.01030 0.02051 0.05198 189 2S 0.01379 -0.02820 -0.00389 0.02783 0.09370 131 132 133 134 135 131 3S 0.76069 132 3PX -0.01067 0.23553 133 3PY -0.13518 0.05354 0.27450 134 3PZ 0.07655 0.12925 -0.00432 0.33564 135 4XX -0.00067 0.00334 -0.00251 0.00185 0.00074 136 4YY -0.01783 0.00225 0.02579 -0.00021 -0.00028 137 4ZZ -0.01080 -0.00471 -0.00415 -0.01188 0.00002 138 4XY -0.00352 0.01606 0.00408 0.00536 0.00009 139 4XZ -0.00701 -0.00439 -0.00133 0.00179 -0.00011 140 4YZ 0.00677 0.00422 -0.00517 0.01899 0.00027 141 19 O 1S -0.01101 0.01177 0.00498 -0.00396 0.00000 142 2S 0.02307 -0.02563 -0.01321 0.00691 0.00009 143 2PX -0.07521 0.02101 -0.01229 0.01000 0.00255 144 2PY 0.06164 0.00496 0.10395 0.00412 0.00359 145 2PZ 0.01883 0.01558 -0.00627 -0.01052 -0.00261 146 3S 0.06981 -0.06313 -0.03228 0.01403 0.00030 147 3PX -0.06316 0.02452 -0.00922 0.01262 0.00108 148 3PY 0.03227 0.00923 0.07744 0.00649 0.00177 149 3PZ 0.01401 0.01262 -0.00649 -0.00575 -0.00182 150 4XX 0.00030 0.00108 -0.00177 -0.00182 0.00036 151 4YY -0.00505 -0.00019 0.00042 -0.00090 -0.00033 152 4ZZ 0.00033 0.00127 -0.00037 -0.00048 0.00001 153 4XY 0.00364 -0.00128 0.00200 -0.00105 0.00004 154 4XZ 0.00163 0.00074 0.00161 0.00200 -0.00003 155 4YZ -0.00165 -0.00027 -0.00232 0.00130 -0.00004 156 20 C 1S -0.00448 0.00713 0.01439 0.00260 0.00035 157 2S -0.00280 -0.01771 -0.03754 -0.00728 -0.00011 158 2PX 0.04409 -0.04781 0.02403 -0.05536 0.00296 159 2PY -0.02609 0.02586 0.04145 -0.03221 0.00359 160 2PZ -0.04174 -0.03640 -0.00842 -0.04923 0.00422 161 3S 0.08733 -0.03136 -0.08186 -0.02234 0.00069 162 3PX 0.00887 -0.05161 -0.00997 -0.05507 0.00177 163 3PY -0.03794 -0.00043 0.05022 -0.03132 0.00133 164 3PZ -0.00345 -0.01115 0.01958 -0.03403 0.00260 165 4XX -0.00164 -0.00260 -0.00019 -0.00153 -0.00003 166 4YY 0.00285 0.00146 0.00403 -0.00135 0.00007 167 4ZZ -0.00036 0.00278 -0.00066 0.00229 -0.00004 168 4XY -0.00068 0.00413 0.00134 -0.00166 -0.00054 169 4XZ 0.00291 0.00006 0.00124 -0.00035 -0.00008 170 4YZ -0.00097 -0.00252 -0.00270 0.00313 -0.00008 171 21 H 1S 0.01002 0.02086 0.01408 -0.00677 -0.00019 172 2S -0.00121 0.04128 0.02973 0.00661 0.00011 173 22 C 1S 0.00859 -0.02442 -0.02158 0.01944 -0.00264 174 2S -0.01457 0.05738 0.04411 -0.03657 0.00396 175 2PX -0.03690 -0.09467 -0.05063 0.09280 0.00732 176 2PY 0.02898 -0.05562 -0.03049 0.04358 -0.00643 177 2PZ 0.05866 0.08461 0.06484 -0.06404 0.00497 178 3S -0.13466 0.00259 0.05257 -0.05650 0.00520 179 3PX 0.02486 -0.02167 0.01953 0.03125 0.00493 180 3PY -0.01207 0.00067 0.02863 0.02423 -0.00303 181 3PZ -0.02984 0.00691 0.00931 -0.02964 0.00340 182 4XX 0.00468 -0.00783 0.00632 -0.02040 -0.00032 183 4YY -0.00025 -0.00558 -0.01096 0.00316 -0.00004 184 4ZZ 0.00267 0.01124 0.00436 0.01746 0.00019 185 4XY 0.01469 -0.00028 -0.00711 -0.01091 0.00022 186 4XZ -0.00972 -0.01187 -0.01042 0.00064 -0.00006 187 4YZ -0.01448 -0.00699 0.00564 -0.00083 0.00013 188 23 H 1S -0.06287 0.00199 0.01345 0.04014 0.00263 189 2S -0.05496 0.01334 0.01587 0.06766 0.00065 136 137 138 139 140 136 4YY 0.00293 137 4ZZ -0.00029 0.00115 138 4XY 0.00013 -0.00025 0.00154 139 4XZ 0.00005 -0.00011 -0.00035 0.00055 140 4YZ -0.00043 -0.00061 -0.00006 0.00011 0.00156 141 19 O 1S 0.00031 -0.00004 0.00099 -0.00039 -0.00056 142 2S -0.00108 0.00051 -0.00234 0.00093 0.00137 143 2PX -0.00115 0.00203 0.00159 0.00036 0.00055 144 2PY -0.00255 0.00079 0.00245 -0.00261 -0.00314 145 2PZ -0.00063 -0.00134 0.00155 0.00269 -0.00084 146 3S -0.00505 0.00033 -0.00364 0.00163 0.00165 147 3PX -0.00019 0.00127 0.00128 0.00074 0.00027 148 3PY -0.00042 0.00037 0.00200 -0.00161 -0.00232 149 3PZ -0.00090 -0.00048 0.00105 0.00200 -0.00130 150 4XX -0.00033 0.00001 -0.00004 -0.00003 0.00004 151 4YY 0.00088 -0.00023 -0.00016 0.00012 0.00005 152 4ZZ -0.00023 0.00030 0.00004 -0.00017 -0.00001 153 4XY 0.00016 -0.00004 -0.00043 -0.00001 0.00006 154 4XZ 0.00012 -0.00017 0.00001 0.00010 -0.00001 155 4YZ -0.00005 0.00001 0.00006 0.00001 -0.00017 156 20 C 1S 0.00145 0.00100 -0.00095 0.00014 0.00075 157 2S -0.00240 -0.00105 0.00216 -0.00039 -0.00153 158 2PX 0.00041 -0.00402 -0.00302 0.00122 0.00079 159 2PY 0.00269 0.00273 -0.00611 0.00119 0.00423 160 2PZ 0.00110 -0.00165 -0.00029 -0.00038 0.00014 161 3S -0.00732 -0.00196 -0.00006 -0.00026 0.00025 162 3PX -0.00045 -0.00144 -0.00314 0.00114 0.00006 163 3PY 0.00374 0.00125 -0.00169 -0.00043 -0.00031 164 3PZ 0.00171 -0.00161 -0.00009 -0.00069 -0.00022 165 4XX 0.00023 0.00020 -0.00042 0.00002 0.00011 166 4YY 0.00005 -0.00008 0.00039 -0.00029 -0.00036 167 4ZZ -0.00002 0.00005 -0.00016 0.00022 0.00031 168 4XY 0.00036 0.00011 0.00033 0.00000 -0.00040 169 4XZ -0.00014 0.00004 0.00011 -0.00009 -0.00015 170 4YZ -0.00034 0.00041 -0.00019 -0.00008 0.00004 171 21 H 1S 0.00068 -0.00004 -0.00091 0.00087 0.00058 172 2S 0.00223 -0.00076 0.00028 0.00097 0.00074 173 22 C 1S -0.00114 -0.00133 -0.00424 0.00528 0.00346 174 2S 0.00121 0.00154 0.00849 -0.00877 -0.00613 175 2PX -0.00361 -0.00647 -0.00830 0.00426 0.01220 176 2PY -0.00068 -0.00547 0.00376 0.00366 -0.00314 177 2PZ 0.00434 -0.00851 0.00941 -0.00104 -0.00307 178 3S 0.00233 0.00370 0.00425 -0.00578 -0.00522 179 3PX 0.00108 -0.00568 -0.00179 0.00025 0.00470 180 3PY 0.00265 -0.00102 0.00214 0.00086 -0.00169 181 3PZ 0.00113 -0.00309 0.00152 0.00111 0.00029 182 4XX 0.00061 0.00039 -0.00057 0.00006 -0.00114 183 4YY -0.00085 0.00003 -0.00024 0.00022 0.00030 184 4ZZ 0.00032 -0.00048 0.00030 -0.00002 0.00107 185 4XY -0.00094 0.00014 0.00006 -0.00024 -0.00033 186 4XZ -0.00074 0.00023 -0.00079 0.00065 0.00029 187 4YZ 0.00074 0.00017 -0.00053 0.00001 0.00010 188 23 H 1S 0.00078 0.00410 -0.00297 -0.00342 0.00327 189 2S 0.00208 0.00237 -0.00282 -0.00108 0.00477 141 142 143 144 145 141 19 O 1S 2.07561 142 2S -0.17780 0.50274 143 2PX 0.00635 -0.01601 0.61890 144 2PY -0.03934 0.07419 -0.05187 0.66751 145 2PZ -0.01475 0.02198 0.12920 0.00016 0.74388 146 3S -0.24636 0.59442 -0.01665 0.21221 0.11222 147 3PX 0.00454 -0.01073 0.37209 -0.06151 0.14985 148 3PY -0.02576 0.04950 -0.05987 0.42596 0.00046 149 3PZ -0.01068 0.01635 0.13507 0.00835 0.49384 150 4XX -0.01619 -0.00080 0.00624 0.00495 0.00255 151 4YY -0.01262 -0.00841 0.00036 -0.04101 0.00096 152 4ZZ -0.01277 -0.00781 -0.00492 0.00627 -0.01862 153 4XY -0.00166 0.00377 -0.02715 0.00460 -0.00501 154 4XZ 0.00340 -0.00727 -0.00844 0.00122 0.00375 155 4YZ 0.00109 -0.00217 -0.00342 -0.00833 -0.02953 156 20 C 1S 0.00575 -0.01014 -0.05525 0.02650 0.03855 157 2S -0.00817 0.01260 0.11974 -0.05514 -0.07487 158 2PX 0.02659 -0.06255 -0.16216 0.08197 0.18839 159 2PY -0.00953 0.03255 0.10593 -0.03446 -0.07735 160 2PZ -0.02436 0.05495 0.18093 -0.07955 -0.08640 161 3S 0.03492 -0.08914 0.03540 -0.06759 -0.08965 162 3PX -0.00476 0.01373 -0.03146 -0.02145 0.07253 163 3PY -0.01020 0.02120 0.01151 0.04808 -0.03329 164 3PZ 0.00953 -0.02438 0.03240 -0.00629 -0.03093 165 4XX -0.00322 0.00839 -0.00945 -0.01046 -0.02940 166 4YY 0.00182 -0.00409 -0.00918 0.01653 0.00565 167 4ZZ -0.00090 0.00235 0.01399 -0.00639 0.02477 168 4XY 0.00469 -0.01079 -0.00448 -0.01261 0.01651 169 4XZ 0.00505 -0.01161 -0.02005 0.01476 0.00341 170 4YZ -0.00413 0.00922 0.01220 0.00927 -0.00084 171 21 H 1S 0.01282 -0.02690 -0.01028 -0.02051 0.05199 172 2S 0.01379 -0.02820 -0.00387 -0.02784 0.09373 173 22 C 1S -0.00167 0.00707 0.00948 -0.02372 0.00043 174 2S 0.00506 -0.01595 -0.02371 0.05642 -0.00377 175 2PX -0.00606 0.01454 -0.05406 -0.02194 -0.05069 176 2PY 0.00187 -0.01745 -0.04110 0.05732 0.04292 177 2PZ 0.00720 -0.01528 -0.03137 0.01760 -0.05473 178 3S -0.02204 0.04462 -0.03900 0.12851 -0.01853 179 3PX 0.00010 -0.00143 -0.06131 0.02259 -0.06052 180 3PY -0.00840 0.01357 -0.00425 0.07207 0.04181 181 3PZ -0.00190 0.00722 -0.00346 -0.02405 -0.03841 182 4XX 0.00001 0.00037 -0.00316 0.00010 -0.00257 183 4YY -0.00112 0.00166 0.00309 -0.00537 -0.00238 184 4ZZ -0.00027 0.00067 0.00288 0.00049 0.00310 185 4XY 0.00006 0.00010 -0.00582 0.00299 0.00420 186 4XZ -0.00024 0.00049 0.00024 -0.00140 -0.00091 187 4YZ -0.00031 0.00054 0.00542 -0.00364 -0.00347 188 23 H 1S -0.00279 0.00879 0.02792 -0.02038 -0.00864 189 2S -0.00197 0.00720 0.05717 -0.04584 0.00700 146 147 148 149 150 146 3S 0.76074 147 3PX -0.01066 0.23555 148 3PY 0.13516 -0.05355 0.27451 149 3PZ 0.07660 0.12924 0.00429 0.33562 150 4XX -0.00067 0.00334 0.00251 0.00185 0.00074 151 4YY -0.01783 0.00225 -0.02579 -0.00021 -0.00028 152 4ZZ -0.01080 -0.00471 0.00415 -0.01189 0.00002 153 4XY 0.00352 -0.01606 0.00407 -0.00536 -0.00009 154 4XZ -0.00700 -0.00439 0.00133 0.00178 -0.00011 155 4YZ -0.00677 -0.00422 -0.00517 -0.01899 -0.00027 156 20 C 1S 0.00859 -0.02442 0.02158 0.01945 -0.00264 157 2S -0.01458 0.05738 -0.04411 -0.03658 0.00396 158 2PX -0.03690 -0.09465 0.05062 0.09282 0.00732 159 2PY -0.02899 0.05562 -0.03049 -0.04358 0.00643 160 2PZ 0.05863 0.08461 -0.06485 -0.06406 0.00497 161 3S -0.13469 0.00257 -0.05256 -0.05652 0.00520 162 3PX 0.02486 -0.02166 -0.01954 0.03127 0.00493 163 3PY 0.01206 -0.00068 0.02863 -0.02424 0.00303 164 3PZ -0.02987 0.00691 -0.00930 -0.02964 0.00340 165 4XX 0.00467 -0.00784 -0.00632 -0.02040 -0.00032 166 4YY -0.00025 -0.00558 0.01096 0.00316 -0.00004 167 4ZZ 0.00268 0.01125 -0.00437 0.01746 0.00019 168 4XY -0.01468 0.00028 -0.00711 0.01091 -0.00022 169 4XZ -0.00972 -0.01186 0.01042 0.00065 -0.00006 170 4YZ 0.01448 0.00699 0.00564 0.00083 -0.00013 171 21 H 1S -0.06286 0.00200 -0.01345 0.04015 0.00262 172 2S -0.05493 0.01336 -0.01588 0.06768 0.00065 173 22 C 1S -0.00448 0.00713 -0.01440 0.00259 0.00035 174 2S -0.00280 -0.01771 0.03755 -0.00728 -0.00011 175 2PX 0.04408 -0.04782 -0.02403 -0.05534 0.00296 176 2PY 0.02609 -0.02587 0.04145 0.03220 -0.00359 177 2PZ -0.04176 -0.03640 0.00843 -0.04922 0.00422 178 3S 0.08732 -0.03135 0.08187 -0.02232 0.00069 179 3PX 0.00885 -0.05162 0.00998 -0.05506 0.00177 180 3PY 0.03795 0.00043 0.05021 0.03131 -0.00133 181 3PZ -0.00346 -0.01115 -0.01958 -0.03402 0.00260 182 4XX -0.00164 -0.00260 0.00019 -0.00153 -0.00003 183 4YY 0.00285 0.00146 -0.00403 -0.00135 0.00007 184 4ZZ -0.00035 0.00278 0.00066 0.00229 -0.00004 185 4XY 0.00067 -0.00413 0.00134 0.00166 0.00054 186 4XZ 0.00291 0.00006 -0.00124 -0.00035 -0.00008 187 4YZ 0.00097 0.00252 -0.00270 -0.00313 0.00008 188 23 H 1S 0.01003 0.02086 -0.01409 -0.00677 -0.00019 189 2S -0.00120 0.04129 -0.02975 0.00660 0.00011 151 152 153 154 155 151 4YY 0.00293 152 4ZZ -0.00029 0.00115 153 4XY -0.00013 0.00025 0.00154 154 4XZ 0.00005 -0.00011 0.00035 0.00055 155 4YZ 0.00043 0.00061 -0.00006 -0.00011 0.00156 156 20 C 1S -0.00114 -0.00134 0.00424 0.00528 -0.00346 157 2S 0.00121 0.00154 -0.00848 -0.00877 0.00613 158 2PX -0.00361 -0.00647 0.00830 0.00426 -0.01220 159 2PY 0.00068 0.00547 0.00376 -0.00366 -0.00314 160 2PZ 0.00434 -0.00850 -0.00941 -0.00104 0.00308 161 3S 0.00233 0.00370 -0.00425 -0.00578 0.00522 162 3PX 0.00108 -0.00568 0.00179 0.00025 -0.00470 163 3PY -0.00265 0.00102 0.00214 -0.00086 -0.00169 164 3PZ 0.00113 -0.00309 -0.00152 0.00111 -0.00029 165 4XX 0.00061 0.00039 0.00057 0.00006 0.00114 166 4YY -0.00085 0.00003 0.00024 0.00022 -0.00030 167 4ZZ 0.00032 -0.00048 -0.00030 -0.00002 -0.00107 168 4XY 0.00094 -0.00014 0.00006 0.00024 -0.00033 169 4XZ -0.00074 0.00023 0.00079 0.00065 -0.00029 170 4YZ -0.00074 -0.00017 -0.00053 -0.00001 0.00010 171 21 H 1S 0.00078 0.00410 0.00297 -0.00342 -0.00327 172 2S 0.00208 0.00237 0.00282 -0.00108 -0.00477 173 22 C 1S 0.00145 0.00100 0.00095 0.00014 -0.00075 174 2S -0.00240 -0.00105 -0.00216 -0.00039 0.00153 175 2PX 0.00041 -0.00402 0.00302 0.00122 -0.00079 176 2PY -0.00269 -0.00273 -0.00611 -0.00119 0.00423 177 2PZ 0.00110 -0.00165 0.00029 -0.00038 -0.00014 178 3S -0.00732 -0.00196 0.00006 -0.00026 -0.00025 179 3PX -0.00045 -0.00144 0.00314 0.00114 -0.00006 180 3PY -0.00374 -0.00125 -0.00169 0.00043 -0.00031 181 3PZ 0.00171 -0.00161 0.00009 -0.00069 0.00022 182 4XX 0.00023 0.00020 0.00042 0.00002 -0.00011 183 4YY 0.00005 -0.00008 -0.00039 -0.00029 0.00036 184 4ZZ -0.00002 0.00005 0.00015 0.00022 -0.00031 185 4XY -0.00036 -0.00011 0.00033 0.00000 -0.00040 186 4XZ -0.00014 0.00004 -0.00011 -0.00009 0.00015 187 4YZ 0.00034 -0.00041 -0.00019 0.00008 0.00004 188 23 H 1S 0.00068 -0.00004 0.00091 0.00086 -0.00058 189 2S 0.00223 -0.00076 -0.00028 0.00097 -0.00074 156 157 158 159 160 156 20 C 1S 2.05261 157 2S -0.06334 0.33256 158 2PX -0.01175 0.01998 0.35372 159 2PY 0.00634 -0.01501 0.03630 0.42804 160 2PZ 0.01404 -0.02170 0.01905 -0.02886 0.37249 161 3S -0.17198 0.27274 0.08758 0.01081 -0.02660 162 3PX -0.02120 0.04292 0.18180 0.03494 0.08694 163 3PY 0.00657 -0.00325 0.04957 0.11867 0.01996 164 3PZ 0.00675 -0.02185 0.07207 0.00935 0.15200 165 4XX -0.01239 -0.01159 -0.01052 0.00767 0.01099 166 4YY -0.01714 -0.00125 0.00616 -0.01253 -0.00529 167 4ZZ -0.01510 -0.00555 0.00141 0.01278 -0.00455 168 4XY -0.00069 0.00120 0.00172 -0.00375 -0.01206 169 4XZ 0.00382 -0.00899 0.00965 -0.01029 -0.00676 170 4YZ 0.00389 -0.00798 -0.01323 -0.00743 0.00865 171 21 H 1S -0.06712 0.13219 0.07495 0.16956 -0.18398 172 2S -0.01673 0.03913 0.03834 0.14224 -0.16122 173 22 C 1S 0.01932 -0.04074 -0.01093 0.08149 -0.00945 174 2S -0.04074 0.07597 0.02249 -0.16745 0.01923 175 2PX -0.01094 0.02249 0.16292 0.01403 0.10687 176 2PY -0.08149 0.16744 -0.01403 -0.32253 -0.03101 177 2PZ -0.00945 0.01923 0.10690 0.03103 0.12972 178 3S 0.00368 0.02478 0.04729 -0.13774 0.06412 179 3PX -0.00177 0.00270 0.10792 0.01350 0.06752 180 3PY -0.00213 0.01918 -0.01646 -0.09537 -0.01933 181 3PZ -0.00504 0.01675 0.06607 0.03742 0.08652 182 4XX 0.00306 -0.00698 0.00153 0.01249 0.00060 183 4YY -0.00652 0.01196 -0.00050 -0.00768 0.00132 184 4ZZ 0.00376 -0.00871 -0.00354 0.01074 -0.00492 185 4XY -0.00011 0.00072 0.01306 0.00508 0.00442 186 4XZ -0.00126 0.00299 -0.00134 -0.00510 -0.00098 187 4YZ 0.00093 -0.00176 0.00411 -0.00039 0.01358 188 23 H 1S 0.01685 -0.03778 -0.01256 0.04264 -0.00218 189 2S 0.02111 -0.04292 -0.02474 0.07154 0.00607 161 162 163 164 165 161 3S 0.29975 162 3PX 0.06707 0.12476 163 3PY -0.00400 0.03311 0.05431 164 3PZ 0.00051 0.06145 0.02262 0.08171 165 4XX -0.00903 -0.00247 0.00219 0.00351 0.00257 166 4YY -0.00021 -0.00008 -0.00157 -0.00049 -0.00066 167 4ZZ -0.00500 0.00044 0.00161 -0.00234 -0.00051 168 4XY 0.00207 -0.00129 -0.00261 -0.00469 -0.00076 169 4XZ -0.00357 0.00042 -0.00122 0.00012 -0.00029 170 4YZ -0.01236 -0.00582 -0.00152 0.00033 0.00050 171 21 H 1S 0.13428 0.02269 0.03640 -0.06121 -0.00934 172 2S 0.04263 -0.00484 0.02192 -0.05495 -0.00724 173 22 C 1S 0.00367 -0.00176 0.00213 -0.00504 0.00306 174 2S 0.02478 0.00269 -0.01918 0.01675 -0.00698 175 2PX 0.04728 0.10792 0.01647 0.06604 0.00153 176 2PY 0.13773 -0.01351 -0.09538 -0.03740 -0.01249 177 2PZ 0.06413 0.06754 0.01935 0.08652 0.00060 178 3S -0.03679 0.02455 0.00690 0.03435 -0.00353 179 3PX 0.02456 0.06259 0.01792 0.05314 0.00135 180 3PY -0.00690 -0.01792 -0.01861 -0.01741 -0.00402 181 3PZ 0.03436 0.05316 0.01742 0.04910 0.00175 182 4XX -0.00353 0.00135 0.00402 0.00175 0.00068 183 4YY 0.01095 0.00199 -0.00317 -0.00132 -0.00030 184 4ZZ -0.00908 -0.00425 0.00188 -0.00196 0.00019 185 4XY 0.00648 0.00819 0.00235 0.00436 -0.00013 186 4XZ 0.00359 0.00003 -0.00294 -0.00229 -0.00006 187 4YZ -0.00473 0.00509 0.00302 0.00620 0.00048 188 23 H 1S -0.07012 -0.00642 0.02493 -0.00022 0.00263 189 2S -0.06765 -0.00799 0.02647 -0.00150 0.00349 166 167 168 169 170 166 4YY 0.00122 167 4ZZ -0.00036 0.00177 168 4XY 0.00008 0.00055 0.00157 169 4XZ 0.00086 -0.00049 0.00038 0.00159 170 4YZ -0.00003 0.00000 -0.00056 -0.00008 0.00181 171 21 H 1S -0.00167 0.00676 0.00633 -0.00354 -0.01346 172 2S -0.00147 0.00845 0.00604 -0.00266 -0.01024 173 22 C 1S -0.00652 0.00376 0.00011 -0.00126 -0.00093 174 2S 0.01196 -0.00872 -0.00072 0.00299 0.00176 175 2PX -0.00050 -0.00354 -0.01305 -0.00134 -0.00411 176 2PY 0.00768 -0.01074 0.00508 0.00510 -0.00039 177 2PZ 0.00132 -0.00492 -0.00442 -0.00098 -0.01358 178 3S 0.01095 -0.00908 -0.00647 0.00359 0.00473 179 3PX 0.00199 -0.00425 -0.00819 0.00003 -0.00509 180 3PY 0.00317 -0.00188 0.00235 0.00294 0.00302 181 3PZ -0.00132 -0.00196 -0.00436 -0.00229 -0.00620 182 4XX -0.00030 0.00019 0.00013 -0.00006 -0.00048 183 4YY -0.00012 -0.00030 -0.00009 -0.00025 0.00008 184 4ZZ -0.00031 0.00079 0.00000 -0.00011 0.00019 185 4XY 0.00009 0.00000 0.00003 0.00031 -0.00058 186 4XZ -0.00025 -0.00011 -0.00031 0.00001 0.00019 187 4YZ -0.00008 -0.00019 -0.00058 -0.00019 0.00061 188 23 H 1S 0.00051 0.00228 -0.00243 -0.00114 0.00701 189 2S -0.00296 0.00487 -0.00041 -0.00217 0.00665 171 172 173 174 175 171 21 H 1S 0.21512 172 2S 0.15898 0.14254 173 22 C 1S 0.01686 0.02111 2.05261 174 2S -0.03779 -0.04292 -0.06335 0.33257 175 2PX -0.01256 -0.02474 -0.01176 0.01998 0.35371 176 2PY -0.04264 -0.07154 -0.00634 0.01501 -0.03630 177 2PZ -0.00218 0.00607 0.01404 -0.02170 0.01906 178 3S -0.07012 -0.06765 -0.17198 0.27274 0.08758 179 3PX -0.00642 -0.00799 -0.02120 0.04291 0.18178 180 3PY -0.02494 -0.02647 -0.00657 0.00325 -0.04955 181 3PZ -0.00021 -0.00149 0.00675 -0.02185 0.07209 182 4XX 0.00263 0.00349 -0.01239 -0.01159 -0.01053 183 4YY 0.00051 -0.00296 -0.01714 -0.00125 0.00616 184 4ZZ 0.00228 0.00487 -0.01510 -0.00556 0.00141 185 4XY 0.00243 0.00041 0.00069 -0.00120 -0.00172 186 4XZ -0.00114 -0.00216 0.00382 -0.00899 0.00965 187 4YZ -0.00701 -0.00665 -0.00389 0.00798 0.01323 188 23 H 1S -0.00991 -0.00501 -0.06712 0.13219 0.07498 189 2S -0.00501 -0.00014 -0.01673 0.03913 0.03836 176 177 178 179 180 176 2PY 0.42805 177 2PZ 0.02886 0.37249 178 3S -0.01080 -0.02659 0.29973 179 3PX -0.03493 0.08695 0.06707 0.12474 180 3PY 0.11866 -0.01996 0.00401 -0.03310 0.05430 181 3PZ -0.00936 0.15203 0.00051 0.06147 -0.02262 182 4XX -0.00768 0.01099 -0.00903 -0.00247 -0.00219 183 4YY 0.01253 -0.00529 -0.00021 -0.00008 0.00157 184 4ZZ -0.01278 -0.00454 -0.00500 0.00044 -0.00161 185 4XY -0.00375 0.01206 -0.00208 0.00129 -0.00261 186 4XZ 0.01029 -0.00675 -0.00357 0.00042 0.00122 187 4YZ -0.00743 -0.00864 0.01236 0.00582 -0.00152 188 23 H 1S -0.16958 -0.18396 0.13428 0.02269 -0.03640 189 2S -0.14225 -0.16121 0.04263 -0.00485 -0.02193 181 182 183 184 185 181 3PZ 0.08174 182 4XX 0.00351 0.00257 183 4YY -0.00049 -0.00066 0.00122 184 4ZZ -0.00234 -0.00051 -0.00036 0.00177 185 4XY 0.00470 0.00076 -0.00008 -0.00055 0.00157 186 4XZ 0.00012 -0.00029 0.00086 -0.00049 -0.00038 187 4YZ -0.00033 -0.00050 0.00004 0.00000 -0.00056 188 23 H 1S -0.06120 -0.00934 -0.00167 0.00675 -0.00634 189 2S -0.05495 -0.00724 -0.00147 0.00844 -0.00604 186 187 188 189 186 4XZ 0.00159 187 4YZ 0.00008 0.00181 188 23 H 1S -0.00355 0.01345 0.21512 189 2S -0.00266 0.01024 0.15897 0.14253 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05494 2 2S -0.01338 0.32600 3 2PX 0.00000 0.00000 0.34895 4 2PY 0.00000 0.00000 0.00000 0.41140 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39185 6 3S -0.03626 0.23449 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11484 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07561 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09432 10 4XX -0.00092 -0.00901 0.00000 0.00000 0.00000 11 4YY -0.00146 0.00117 0.00000 0.00000 0.00000 12 4ZZ -0.00109 -0.00530 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00197 0.03104 0.00169 0.09662 0.00025 17 2S -0.00122 0.01265 0.00088 0.06397 -0.00001 18 3 C 1S 0.00000 -0.00055 -0.00010 -0.00069 -0.00217 19 2S -0.00060 0.01175 0.00159 0.00980 0.03225 20 2PX -0.00008 0.00109 0.01558 -0.00035 0.01190 21 2PY -0.00064 0.00958 0.00035 -0.00036 0.02711 22 2PZ -0.00230 0.03309 0.00939 0.02654 0.03730 23 3S 0.00057 0.00549 0.00072 0.01081 0.01332 24 3PX 0.00019 -0.00087 0.02581 -0.00098 0.00536 25 3PY -0.00040 0.00362 -0.00025 0.00130 0.01498 26 3PZ -0.00061 0.01568 0.00447 0.00875 0.00074 27 4XX 0.00001 -0.00036 0.00004 -0.00019 -0.00062 28 4YY 0.00001 -0.00045 -0.00002 -0.00027 -0.00070 29 4ZZ -0.00012 0.00170 0.00041 0.00200 -0.00077 30 4XY -0.00001 0.00010 0.00035 0.00000 0.00029 31 4XZ -0.00002 0.00017 0.00110 0.00021 0.00021 32 4YZ -0.00014 0.00145 0.00028 -0.00003 0.00176 33 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 2S 0.00000 -0.00009 0.00000 -0.00024 -0.00016 35 2PX 0.00000 -0.00002 -0.00004 -0.00002 -0.00002 36 2PY 0.00000 -0.00030 0.00000 -0.00052 -0.00036 37 2PZ 0.00000 -0.00005 -0.00001 -0.00005 -0.00005 38 3S -0.00001 -0.00108 -0.00004 -0.00519 0.00148 39 3PX 0.00000 -0.00010 -0.00102 0.00000 0.00004 40 3PY 0.00010 -0.00226 -0.00028 -0.00558 0.00101 41 3PZ -0.00009 0.00033 -0.00020 0.00027 0.00049 42 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 43 4YY 0.00000 0.00002 0.00001 0.00006 0.00003 44 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 45 4XY 0.00000 0.00000 0.00002 0.00000 0.00001 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00003 0.00001 0.00008 0.00003 48 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 -0.00002 0.00000 -0.00006 0.00000 50 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 51 2PY 0.00000 -0.00006 0.00000 -0.00019 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 53 3S 0.00007 -0.00081 0.00000 -0.00121 0.00000 54 3PX 0.00000 0.00000 -0.00162 0.00000 0.00000 55 3PY 0.00010 -0.00055 0.00000 0.00107 0.00000 56 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00080 57 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 58 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 59 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00002 0.00000 0.00006 0.00000 65 7 C 1S 0.00000 -0.00020 -0.00048 -0.00024 -0.00060 66 2S -0.00020 0.00515 0.00949 0.00422 0.01170 67 2PX -0.00064 0.01324 0.00745 0.00781 0.02214 68 2PY -0.00019 0.00379 0.00741 -0.00061 0.00603 69 2PZ -0.00062 0.01221 0.01973 0.00705 0.00977 70 3S 0.00028 0.00640 0.00841 0.01038 0.01788 71 3PX -0.00067 0.01063 -0.00107 0.00493 0.01371 72 3PY -0.00022 0.00174 0.00521 0.00043 0.00355 73 3PZ -0.00061 0.01010 0.01286 0.00454 -0.00081 74 4XX -0.00001 0.00020 -0.00058 0.00027 0.00081 75 4YY 0.00000 -0.00018 -0.00015 -0.00006 -0.00016 76 4ZZ -0.00001 0.00030 0.00102 0.00026 -0.00066 77 4XY -0.00003 0.00045 0.00019 0.00003 0.00068 78 4XZ -0.00007 0.00120 0.00038 0.00065 0.00044 79 4YZ -0.00003 0.00043 0.00066 0.00003 0.00025 80 8 H 1S 0.00000 -0.00014 -0.00004 0.00000 -0.00050 81 2S 0.00018 -0.00270 0.00023 -0.00010 -0.00842 82 9 H 1S 0.00000 -0.00018 -0.00038 -0.00001 -0.00009 83 2S 0.00017 -0.00314 -0.00668 -0.00010 -0.00069 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 -0.00002 -0.00002 -0.00008 -0.00002 86 2PX 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 87 2PY 0.00000 -0.00011 -0.00011 -0.00027 -0.00006 88 2PZ 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 89 3S -0.00001 -0.00053 0.00050 -0.00351 -0.00080 90 3PX 0.00000 -0.00025 0.00003 -0.00004 -0.00033 91 3PY 0.00009 -0.00230 -0.00058 -0.00465 -0.00096 92 3PZ 0.00000 -0.00033 0.00000 -0.00042 0.00003 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00001 0.00000 0.00002 0.00001 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00001 0.00001 0.00001 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00008 0.00000 0.00015 0.00016 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00006 0.00021 0.00010 0.00001 103 13 H 1S 0.00000 -0.00021 -0.00005 0.00000 -0.00066 104 2S 0.00026 -0.00353 -0.00095 0.00000 -0.01002 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00013 -0.00001 0.00019 0.00034 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00002 0.00000 0.00000 113 3PX 0.00000 0.00001 0.00001 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00005 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 -0.00007 -0.00041 0.00000 0.00000 132 3PX 0.00000 -0.00021 -0.00135 -0.00002 -0.00006 133 3PY 0.00000 0.00000 0.00001 -0.00001 0.00000 134 3PZ 0.00000 -0.00002 -0.00019 0.00000 0.00006 135 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 -0.00024 -0.00001 -0.00053 0.00006 162 3PX 0.00001 -0.00037 -0.00015 -0.00023 -0.00034 163 3PY -0.00001 -0.00005 0.00030 -0.00029 0.00025 164 3PZ 0.00000 -0.00029 -0.00014 -0.00013 0.00002 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00001 0.00005 0.00004 0.00005 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 -0.00009 0.00020 0.00001 0.00006 175 2PX 0.00000 0.00003 0.00187 0.00027 0.00077 176 2PY 0.00000 -0.00002 0.00023 -0.00001 0.00006 177 2PZ 0.00000 0.00007 0.00122 0.00012 0.00032 178 3S 0.00014 -0.00004 0.00261 0.00094 -0.00004 179 3PX 0.00009 -0.00126 0.00615 0.00128 0.00484 180 3PY 0.00000 -0.00033 0.00210 0.00017 0.00095 181 3PZ 0.00002 0.00072 0.00580 0.00057 0.00028 182 4XX 0.00000 0.00003 0.00008 0.00002 0.00007 183 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 184 4ZZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 185 4XY 0.00000 0.00001 0.00002 0.00000 0.00001 186 4XZ 0.00000 0.00003 0.00011 0.00001 0.00003 187 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 188 23 H 1S 0.00000 -0.00002 -0.00004 0.00000 -0.00005 189 2S 0.00003 -0.00061 -0.00176 -0.00001 -0.00193 6 7 8 9 10 6 3S 0.29354 7 3PX 0.00000 0.13458 8 3PY 0.00000 0.00000 0.05435 9 3PZ 0.00000 0.00000 0.00000 0.08689 10 4XX -0.00634 0.00000 0.00000 0.00000 0.00127 11 4YY 0.00257 0.00000 0.00000 0.00000 -0.00013 12 4ZZ -0.00501 0.00000 0.00000 0.00000 0.00007 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.04211 0.00016 0.04339 0.00025 -0.00100 17 2S 0.02299 -0.00061 0.04211 -0.00009 -0.00193 18 3 C 1S -0.00073 0.00003 -0.00067 -0.00155 0.00001 19 2S 0.01369 -0.00012 0.00769 0.01811 -0.00053 20 2PX 0.00012 0.02858 -0.00075 0.00651 0.00006 21 2PY 0.00627 -0.00001 -0.00083 0.01221 -0.00020 22 2PZ 0.03439 0.00427 0.01065 0.00353 -0.00091 23 3S -0.01157 0.00067 0.00480 0.00209 -0.00040 24 3PX -0.00246 0.04680 -0.00117 0.00505 -0.00018 25 3PY 0.00206 -0.00111 0.00079 0.01102 -0.00046 26 3PZ 0.01607 0.00457 0.00413 0.00065 -0.00021 27 4XX -0.00084 -0.00011 -0.00027 -0.00018 0.00002 28 4YY -0.00065 -0.00014 -0.00054 -0.00048 -0.00001 29 4ZZ 0.00204 0.00051 0.00077 -0.00084 0.00001 30 4XY 0.00005 0.00034 0.00000 0.00009 0.00000 31 4XZ 0.00000 0.00069 0.00000 0.00003 0.00000 32 4YZ 0.00074 0.00003 0.00005 0.00010 -0.00005 33 4 C 1S 0.00005 0.00000 0.00007 0.00007 0.00000 34 2S -0.00115 -0.00001 -0.00138 -0.00140 0.00000 35 2PX -0.00026 -0.00115 -0.00035 -0.00034 0.00000 36 2PY -0.00152 -0.00027 0.00058 -0.00242 0.00000 37 2PZ -0.00166 -0.00016 -0.00015 -0.00021 0.00000 38 3S -0.00123 -0.00079 -0.00657 0.00329 -0.00007 39 3PX -0.00022 -0.00495 -0.00034 -0.00048 0.00000 40 3PY -0.00338 -0.00136 -0.00205 0.00197 -0.00017 41 3PZ -0.00104 -0.00076 0.00089 -0.00058 -0.00006 42 4XX 0.00003 0.00001 0.00000 -0.00001 0.00000 43 4YY 0.00012 0.00003 0.00017 -0.00003 0.00000 44 4ZZ 0.00003 -0.00003 0.00007 0.00011 0.00000 45 4XY 0.00000 0.00022 -0.00001 0.00006 0.00000 46 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 47 4YZ 0.00022 0.00003 0.00021 0.00003 0.00000 48 5 C 1S 0.00007 0.00000 0.00010 0.00000 0.00000 49 2S -0.00081 0.00000 -0.00055 0.00000 0.00000 50 2PX 0.00000 -0.00162 0.00000 0.00000 0.00000 51 2PY -0.00121 0.00000 0.00107 0.00000 0.00000 52 2PZ 0.00000 0.00000 0.00000 -0.00080 0.00000 53 3S -0.00459 0.00000 -0.00156 0.00000 0.00000 54 3PX 0.00000 -0.00866 0.00000 0.00000 0.00000 55 3PY -0.00156 0.00000 0.00452 0.00000 0.00000 56 3PZ 0.00000 0.00000 0.00000 -0.00320 0.00000 57 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 58 4YY 0.00002 0.00000 -0.00003 0.00000 0.00000 59 4ZZ 0.00001 0.00000 -0.00002 0.00000 0.00000 60 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 63 6 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 64 2S 0.00022 0.00003 -0.00012 0.00001 0.00000 65 7 C 1S 0.00005 -0.00012 -0.00021 -0.00038 -0.00002 66 2S 0.00399 0.00415 0.00297 0.00604 0.00042 67 2PX 0.01012 -0.00083 0.00089 0.01048 -0.00061 68 2PY 0.00280 0.00414 -0.00148 0.00316 0.00035 69 2PZ 0.01394 0.00690 0.00184 -0.00057 0.00093 70 3S -0.00481 -0.00512 0.00621 0.01217 0.00131 71 3PX 0.00531 -0.00501 0.00062 0.00828 -0.00060 72 3PY 0.00027 0.00441 -0.00069 0.00153 0.00037 73 3PZ 0.00943 0.00661 0.00083 -0.00343 0.00097 74 4XX 0.00088 -0.00132 0.00038 0.00124 0.00005 75 4YY -0.00034 0.00012 -0.00035 -0.00033 -0.00003 76 4ZZ -0.00007 0.00173 0.00001 -0.00087 -0.00010 77 4XY 0.00016 0.00000 0.00014 0.00018 -0.00003 78 4XZ 0.00057 0.00000 0.00006 0.00000 -0.00003 79 4YZ 0.00022 0.00015 0.00011 0.00000 0.00001 80 8 H 1S -0.00280 0.00059 0.00001 -0.00303 -0.00001 81 2S -0.01128 0.00426 -0.00019 -0.01434 -0.00034 82 9 H 1S -0.00075 -0.00497 0.00025 -0.00047 0.00013 83 2S -0.00116 -0.01771 0.00063 0.00030 0.00093 84 10 C 1S 0.00000 0.00000 0.00004 0.00003 0.00000 85 2S -0.00029 -0.00019 -0.00092 -0.00047 0.00000 86 2PX 0.00030 0.00004 0.00112 -0.00065 0.00000 87 2PY -0.00115 -0.00077 -0.00109 -0.00094 -0.00001 88 2PZ -0.00023 -0.00017 0.00066 0.00002 0.00000 89 3S -0.00131 0.00307 -0.00620 -0.00390 -0.00008 90 3PX 0.00110 0.00056 0.00211 -0.00137 0.00000 91 3PY -0.00452 -0.00001 -0.00397 -0.00237 -0.00013 92 3PZ -0.00082 -0.00002 0.00054 0.00059 -0.00002 93 4XX -0.00002 0.00010 0.00000 -0.00002 0.00000 94 4YY 0.00002 -0.00010 0.00004 0.00003 0.00000 95 4ZZ 0.00001 -0.00008 -0.00003 0.00003 0.00000 96 4XY 0.00001 0.00000 0.00000 0.00006 0.00000 97 4XZ -0.00001 0.00000 0.00002 0.00000 0.00000 98 4YZ 0.00004 0.00005 0.00002 0.00000 0.00000 99 11 H 1S 0.00005 0.00000 -0.00004 0.00007 0.00000 100 2S 0.00050 -0.00026 -0.00014 0.00109 0.00001 101 12 H 1S -0.00003 0.00020 -0.00011 0.00004 0.00000 102 2S -0.00016 0.00182 -0.00020 0.00028 0.00000 103 13 H 1S -0.00370 0.00035 -0.00008 -0.00328 0.00001 104 2S -0.01436 0.00090 -0.00023 -0.01419 0.00032 105 14 H 1S 0.00011 0.00000 0.00005 0.00019 0.00000 106 2S 0.00160 -0.00013 0.00099 0.00242 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00001 0.00000 0.00000 0.00000 109 2PX 0.00001 0.00002 0.00000 0.00000 0.00000 110 2PY 0.00001 0.00003 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00004 0.00019 0.00001 0.00001 0.00000 113 3PX 0.00000 0.00011 -0.00007 0.00000 0.00000 114 3PY 0.00003 0.00052 0.00000 0.00001 0.00000 115 3PZ 0.00000 -0.00001 0.00000 0.00006 0.00000 116 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00003 -0.00004 -0.00002 -0.00001 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00009 0.00008 0.00007 -0.00002 0.00000 126 18 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 127 2S 0.00003 -0.00020 0.00002 -0.00005 0.00000 128 2PX -0.00041 -0.00134 -0.00007 -0.00013 0.00000 129 2PY -0.00001 0.00003 -0.00003 0.00000 0.00000 130 2PZ -0.00010 -0.00016 -0.00002 0.00014 0.00000 131 3S -0.00081 -0.00262 0.00001 -0.00035 0.00000 132 3PX -0.00356 -0.00697 -0.00044 -0.00073 0.00005 133 3PY -0.00006 0.00021 -0.00023 -0.00002 0.00000 134 3PZ -0.00072 -0.00104 -0.00009 0.00126 0.00001 135 4XX 0.00001 0.00023 0.00000 0.00002 0.00000 136 4YY 0.00002 -0.00004 0.00000 0.00000 0.00000 137 4ZZ 0.00002 -0.00002 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00001 -0.00001 0.00000 0.00000 139 4XZ 0.00000 0.00002 0.00000 -0.00001 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00001 -0.00001 0.00000 0.00000 143 2PX 0.00000 0.00001 -0.00002 0.00000 0.00000 144 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00003 0.00012 -0.00004 0.00000 0.00000 147 3PX -0.00007 0.00007 -0.00023 0.00000 0.00000 148 3PY -0.00004 0.00013 0.00002 0.00002 0.00000 149 3PZ 0.00000 0.00001 -0.00002 0.00001 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 157 2S -0.00003 -0.00021 -0.00001 -0.00009 0.00000 158 2PX 0.00006 -0.00027 0.00037 0.00001 0.00000 159 2PY -0.00004 -0.00041 0.00007 -0.00034 0.00000 160 2PZ -0.00007 -0.00043 0.00017 0.00000 0.00000 161 3S -0.00063 -0.00028 -0.00030 0.00002 0.00000 162 3PX 0.00011 -0.00120 0.00116 -0.00058 0.00001 163 3PY -0.00066 0.00185 -0.00036 0.00013 0.00000 164 3PZ -0.00048 -0.00121 0.00043 -0.00007 0.00003 165 4XX 0.00001 -0.00002 0.00003 0.00000 0.00000 166 4YY 0.00001 0.00001 0.00001 0.00000 0.00000 167 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 168 4XY 0.00000 0.00006 0.00002 0.00004 0.00000 169 4XZ 0.00000 -0.00002 0.00001 0.00000 0.00000 170 4YZ 0.00001 0.00006 0.00001 0.00001 0.00000 171 21 H 1S 0.00001 0.00004 -0.00001 0.00002 0.00000 172 2S 0.00013 0.00076 -0.00011 0.00058 0.00000 173 22 C 1S 0.00005 0.00000 -0.00001 -0.00008 0.00000 174 2S -0.00009 0.00035 0.00032 0.00091 0.00002 175 2PX -0.00022 0.00670 0.00053 0.00443 0.00007 176 2PY -0.00008 0.00092 0.00001 0.00082 0.00002 177 2PZ 0.00158 0.00586 0.00076 0.00060 0.00005 178 3S 0.00281 0.00466 0.00185 0.00257 0.00019 179 3PX -0.00116 0.00921 0.00120 0.00994 0.00050 180 3PY -0.00008 0.00428 -0.00005 0.00215 0.00013 181 3PZ 0.00366 0.01035 0.00121 -0.00078 0.00022 182 4XX 0.00050 0.00053 0.00019 0.00046 0.00000 183 4YY -0.00008 -0.00013 -0.00002 -0.00009 0.00000 184 4ZZ -0.00023 -0.00020 -0.00011 -0.00011 0.00000 185 4XY -0.00001 0.00005 0.00004 0.00003 0.00000 186 4XZ 0.00008 0.00028 0.00004 0.00003 0.00000 187 4YZ 0.00002 0.00007 0.00000 0.00000 0.00000 188 23 H 1S -0.00085 -0.00135 -0.00001 -0.00053 0.00000 189 2S -0.00506 -0.00782 -0.00004 -0.00548 -0.00003 11 12 13 14 15 11 4YY 0.00185 12 4ZZ -0.00028 0.00134 13 4XY 0.00000 0.00000 0.00038 14 4XZ 0.00000 0.00000 0.00000 0.00090 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00071 16 2 H 1S 0.00749 -0.00121 0.00018 0.00001 0.00002 17 2S 0.00678 -0.00286 0.00003 0.00000 0.00001 18 3 C 1S 0.00002 -0.00014 -0.00001 -0.00002 -0.00013 19 2S -0.00045 0.00189 0.00009 0.00017 0.00141 20 2PX -0.00001 0.00050 0.00029 0.00134 0.00027 21 2PY -0.00025 0.00199 0.00000 0.00012 -0.00004 22 2PZ -0.00035 -0.00092 0.00026 0.00019 0.00193 23 3S -0.00145 0.00253 0.00003 0.00004 0.00037 24 3PX -0.00002 0.00048 0.00021 0.00103 0.00002 25 3PY -0.00041 0.00106 -0.00001 -0.00002 -0.00001 26 3PZ -0.00028 -0.00076 0.00004 0.00003 0.00005 27 4XX 0.00000 -0.00002 0.00000 0.00000 -0.00004 28 4YY 0.00004 -0.00012 0.00000 -0.00002 0.00000 29 4ZZ -0.00017 0.00004 0.00000 0.00004 -0.00008 30 4XY 0.00000 -0.00002 0.00000 -0.00001 0.00000 31 4XZ -0.00004 0.00005 0.00002 -0.00003 -0.00001 32 4YZ 0.00001 -0.00009 0.00000 -0.00003 0.00002 33 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 2S 0.00003 -0.00001 0.00000 0.00000 0.00001 35 2PX 0.00000 0.00000 0.00001 0.00001 0.00000 36 2PY 0.00014 -0.00002 0.00000 0.00000 0.00009 37 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 38 3S 0.00044 -0.00011 0.00000 -0.00002 0.00013 39 3PX -0.00002 0.00003 0.00005 0.00010 0.00000 40 3PY 0.00071 -0.00016 0.00000 -0.00001 0.00016 41 3PZ 0.00000 0.00000 0.00001 0.00000 0.00002 42 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 43 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 3S 0.00002 0.00001 0.00000 0.00000 0.00000 54 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 55 3PY -0.00003 -0.00002 0.00000 0.00000 0.00000 56 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 57 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 58 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 C 1S 0.00001 -0.00001 -0.00002 -0.00007 -0.00003 66 2S -0.00028 0.00022 0.00037 0.00108 0.00043 67 2PX -0.00027 0.00060 0.00020 0.00032 0.00066 68 2PY -0.00006 0.00030 0.00004 0.00059 0.00003 69 2PZ -0.00028 -0.00077 0.00058 0.00036 0.00028 70 3S -0.00156 0.00064 0.00018 0.00073 0.00027 71 3PX -0.00062 0.00079 0.00000 0.00000 0.00019 72 3PY -0.00036 0.00021 0.00009 0.00017 0.00005 73 3PZ -0.00059 -0.00074 0.00014 0.00000 0.00000 74 4XX -0.00002 -0.00009 -0.00001 0.00003 -0.00001 75 4YY 0.00002 -0.00003 0.00000 -0.00004 0.00000 76 4ZZ -0.00004 0.00005 -0.00002 -0.00001 -0.00002 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ -0.00002 -0.00002 0.00002 0.00002 0.00001 79 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00011 0.00000 0.00002 0.00000 81 2S -0.00014 0.00103 -0.00001 -0.00005 -0.00003 82 9 H 1S 0.00000 -0.00001 0.00000 0.00003 0.00000 83 2S -0.00012 -0.00025 -0.00002 0.00001 -0.00001 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00001 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00005 -0.00001 0.00003 -0.00001 0.00002 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00027 -0.00006 0.00004 0.00000 0.00003 90 3PX -0.00001 -0.00001 0.00000 0.00000 0.00001 91 3PY 0.00057 -0.00012 0.00010 -0.00006 0.00008 92 3PZ 0.00002 0.00001 0.00001 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00002 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00002 0.00001 -0.00001 0.00000 0.00000 103 13 H 1S -0.00001 0.00009 0.00000 0.00003 -0.00001 104 2S -0.00036 0.00050 0.00000 0.00013 -0.00004 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00002 0.00001 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00002 0.00000 0.00000 0.00001 0.00001 162 3PX -0.00002 0.00004 0.00001 0.00005 0.00001 163 3PY 0.00003 -0.00003 0.00000 -0.00003 0.00000 164 3PZ -0.00001 0.00001 0.00001 0.00001 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00003 0.00000 175 2PX -0.00001 0.00001 0.00002 0.00011 0.00001 176 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 177 2PZ 0.00000 0.00000 0.00001 0.00002 0.00001 178 3S -0.00014 0.00001 0.00002 0.00013 0.00000 179 3PX -0.00024 0.00010 0.00004 0.00025 0.00006 180 3PY 0.00000 -0.00004 0.00000 0.00005 -0.00001 181 3PZ -0.00005 -0.00002 0.00004 0.00003 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 189 2S -0.00001 0.00011 0.00000 0.00006 0.00000 16 17 18 19 20 16 2 H 1S 0.21689 17 2S 0.11507 0.16312 18 3 C 1S 0.00000 0.00019 2.05282 19 2S -0.00019 -0.00279 -0.01370 0.32755 20 2PX 0.00000 0.00008 0.00000 0.00000 0.35515 21 2PY -0.00048 -0.00661 0.00000 0.00000 0.00000 22 2PZ -0.00026 -0.00295 0.00000 0.00000 0.00000 23 3S -0.00397 -0.01341 -0.02917 0.19680 0.00000 24 3PX 0.00003 0.00028 0.00000 0.00000 0.12496 25 3PY -0.00003 -0.00224 0.00000 0.00000 0.00000 26 3PZ -0.00158 -0.00516 0.00000 0.00000 0.00000 27 4XX 0.00000 0.00000 -0.00098 -0.00926 0.00000 28 4YY 0.00009 0.00098 -0.00134 -0.00220 0.00000 29 4ZZ -0.00003 -0.00058 -0.00141 -0.00118 0.00000 30 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 31 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 32 4YZ 0.00006 0.00016 0.00000 0.00000 0.00000 33 4 C 1S 0.00000 0.00000 0.00000 -0.00046 0.00000 34 2S 0.00000 0.00013 -0.00046 0.00935 0.00000 35 2PX 0.00000 0.00000 0.00000 0.00000 0.01518 36 2PY 0.00000 0.00052 -0.00253 0.03966 0.00000 37 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 38 3S 0.00014 0.00203 -0.00031 0.01099 0.00000 39 3PX 0.00000 -0.00002 0.00000 0.00000 0.02443 40 3PY 0.00034 0.00381 -0.00167 0.02307 0.00000 41 3PZ -0.00001 0.00011 0.00000 0.00000 0.00000 42 4XX 0.00000 0.00000 0.00000 -0.00038 0.00000 43 4YY 0.00000 -0.00001 -0.00026 0.00361 0.00000 44 4ZZ 0.00000 0.00000 0.00000 -0.00051 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00204 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 48 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00002 0.00000 -0.00009 -0.00002 50 2PX 0.00000 0.00000 0.00000 0.00000 -0.00004 51 2PY 0.00000 0.00006 0.00000 -0.00024 -0.00002 52 2PZ 0.00000 0.00000 0.00000 -0.00016 -0.00002 53 3S 0.00000 0.00022 0.00005 -0.00115 -0.00026 54 3PX 0.00000 0.00003 0.00000 -0.00001 -0.00115 55 3PY -0.00002 -0.00012 0.00007 -0.00138 -0.00035 56 3PZ 0.00000 0.00001 0.00007 -0.00140 -0.00034 57 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 58 4YY 0.00000 0.00000 0.00000 0.00003 0.00000 59 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 62 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00000 0.00000 0.00013 0.00000 65 7 C 1S 0.00000 0.00017 0.00000 0.00000 0.00000 66 2S -0.00012 -0.00246 0.00000 -0.00004 -0.00006 67 2PX -0.00015 -0.00265 0.00000 -0.00006 0.00004 68 2PY -0.00028 -0.00439 0.00000 0.00000 0.00000 69 2PZ -0.00011 -0.00188 0.00000 -0.00018 -0.00015 70 3S -0.00433 -0.01673 0.00004 -0.00071 -0.00205 71 3PX -0.00193 -0.00635 0.00004 -0.00086 0.00011 72 3PY -0.00115 -0.00515 0.00000 0.00003 0.00004 73 3PZ -0.00145 -0.00463 0.00012 -0.00201 -0.00037 74 4XX 0.00000 -0.00017 0.00000 0.00000 -0.00001 75 4YY 0.00004 0.00064 0.00000 0.00000 0.00000 76 4ZZ -0.00001 -0.00018 0.00000 0.00002 0.00006 77 4XY 0.00002 0.00005 0.00000 0.00000 0.00000 78 4XZ 0.00000 -0.00006 0.00000 0.00000 0.00000 79 4YZ 0.00002 0.00005 0.00000 0.00000 0.00000 80 8 H 1S -0.00001 -0.00029 0.00000 0.00000 0.00000 81 2S -0.00039 -0.00053 0.00000 0.00014 0.00018 82 9 H 1S 0.00000 -0.00010 0.00000 0.00000 -0.00001 83 2S -0.00016 -0.00027 0.00000 -0.00004 -0.00059 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00006 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00028 0.00000 0.00000 0.00001 88 2PZ 0.00000 0.00002 0.00000 -0.00001 -0.00001 89 3S 0.00008 0.00133 0.00002 -0.00042 -0.00012 90 3PX 0.00000 0.00008 0.00001 -0.00016 -0.00001 91 3PY 0.00023 0.00299 0.00001 -0.00023 0.00041 92 3PZ 0.00000 0.00013 0.00001 -0.00023 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00016 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00010 0.00000 0.00001 0.00010 103 13 H 1S -0.00002 -0.00108 -0.00201 0.03151 0.01630 104 2S -0.00105 -0.00576 -0.00121 0.01248 0.01123 105 14 H 1S 0.00000 0.00000 0.00000 -0.00017 -0.00001 106 2S 0.00000 -0.00014 0.00019 -0.00255 -0.00037 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 -0.00001 0.00000 0.00000 -0.00002 113 3PX 0.00000 -0.00002 0.00000 0.00000 0.00023 114 3PY 0.00000 -0.00003 0.00000 0.00000 0.00003 115 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00004 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00004 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S -0.00001 0.00036 0.00000 -0.00002 -0.00015 132 3PX -0.00001 0.00001 0.00000 -0.00007 -0.00015 133 3PY 0.00000 0.00025 0.00000 0.00000 -0.00004 134 3PZ 0.00000 0.00003 0.00000 -0.00004 -0.00005 135 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 -0.00001 0.00000 0.00000 0.00003 148 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00001 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 159 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 161 3S 0.00001 0.00040 0.00000 -0.00015 -0.00017 162 3PX 0.00000 0.00007 0.00000 0.00000 -0.00053 163 3PY 0.00003 0.00037 0.00000 -0.00010 0.00037 164 3PZ 0.00000 0.00002 0.00000 -0.00019 -0.00080 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00004 0.00000 0.00000 0.00002 173 22 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 174 2S 0.00000 -0.00014 0.00000 0.00000 -0.00001 175 2PX -0.00001 -0.00057 0.00000 -0.00001 -0.00002 176 2PY -0.00001 -0.00047 0.00000 0.00000 0.00000 177 2PZ 0.00000 -0.00021 0.00000 -0.00002 0.00000 178 3S -0.00045 -0.00291 0.00001 0.00008 -0.00033 179 3PX -0.00066 -0.00300 0.00002 -0.00065 -0.00035 180 3PY 0.00017 0.00034 0.00000 0.00000 0.00000 181 3PZ -0.00012 -0.00089 0.00004 -0.00032 -0.00045 182 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00005 0.00000 0.00000 0.00000 184 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 187 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 -0.00013 0.00000 0.00000 0.00000 189 2S -0.00007 0.00021 0.00000 0.00003 -0.00008 21 22 23 24 25 21 2PY 0.41443 22 2PZ 0.00000 0.40211 23 3S 0.00000 0.00000 0.23665 24 3PX 0.00000 0.00000 0.00000 0.14682 25 3PY 0.07776 0.00000 0.00000 0.00000 0.05806 26 3PZ 0.00000 0.06992 0.00000 0.00000 0.00000 27 4XX 0.00000 0.00000 -0.00540 0.00000 0.00000 28 4YY 0.00000 0.00000 -0.00177 0.00000 0.00000 29 4ZZ 0.00000 0.00000 0.00011 0.00000 0.00000 30 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 C 1S -0.00253 0.00000 -0.00031 0.00000 -0.00167 34 2S 0.03966 0.00000 0.01099 0.00000 0.02306 35 2PX 0.00000 0.00000 0.00000 0.02443 0.00000 36 2PY 0.09673 0.00000 0.03106 0.00000 0.01798 37 2PZ 0.00000 0.00346 0.00000 0.00000 0.00000 38 3S 0.03106 0.00000 -0.00467 0.00000 0.01031 39 3PX 0.00000 0.00000 0.00000 0.04128 0.00000 40 3PY 0.01798 0.00000 0.01031 0.00000 0.00190 41 3PZ 0.00000 0.01020 0.00000 0.00000 0.00000 42 4XX -0.00084 0.00000 -0.00083 0.00000 -0.00069 43 4YY 0.00229 0.00000 0.00381 0.00000 0.00115 44 4ZZ -0.00133 0.00000 -0.00199 0.00000 -0.00204 45 4XY 0.00000 0.00000 0.00000 0.00130 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00201 0.00000 0.00000 0.00000 48 5 C 1S 0.00000 0.00000 -0.00001 0.00000 0.00010 49 2S -0.00030 -0.00005 -0.00108 -0.00010 -0.00226 50 2PX 0.00000 -0.00001 -0.00004 -0.00102 -0.00028 51 2PY -0.00052 -0.00005 -0.00519 0.00000 -0.00558 52 2PZ -0.00036 -0.00005 0.00148 0.00004 0.00101 53 3S -0.00152 -0.00166 -0.00123 -0.00022 -0.00338 54 3PX -0.00027 -0.00016 -0.00079 -0.00494 -0.00136 55 3PY 0.00058 -0.00015 -0.00657 -0.00034 -0.00205 56 3PZ -0.00242 -0.00021 0.00329 -0.00048 0.00197 57 4XX 0.00000 0.00000 -0.00007 0.00000 -0.00017 58 4YY 0.00014 0.00001 0.00044 -0.00002 0.00071 59 4ZZ -0.00002 0.00000 -0.00011 0.00003 -0.00016 60 4XY 0.00000 0.00000 0.00000 0.00005 0.00000 61 4XZ 0.00000 0.00000 -0.00002 0.00010 -0.00001 62 4YZ 0.00009 0.00000 0.00013 0.00000 0.00016 63 6 H 1S 0.00000 0.00000 0.00014 0.00000 0.00034 64 2S 0.00052 0.00003 0.00203 -0.00002 0.00381 65 7 C 1S 0.00000 0.00000 0.00002 0.00006 0.00000 66 2S 0.00000 -0.00014 -0.00047 -0.00094 -0.00004 67 2PX 0.00000 -0.00026 0.00037 0.00033 -0.00004 68 2PY 0.00000 0.00000 -0.00002 0.00002 0.00017 69 2PZ 0.00000 -0.00039 -0.00145 -0.00148 -0.00017 70 3S 0.00001 -0.00159 0.00196 -0.00722 -0.00019 71 3PX 0.00003 -0.00298 0.00125 -0.00006 -0.00003 72 3PY 0.00013 0.00007 0.00007 0.00010 0.00107 73 3PZ -0.00001 -0.00290 -0.00137 -0.00113 -0.00025 74 4XX 0.00000 0.00001 -0.00003 -0.00023 -0.00001 75 4YY 0.00000 0.00000 -0.00007 0.00001 0.00000 76 4ZZ 0.00000 0.00004 0.00018 0.00049 0.00002 77 4XY 0.00000 0.00000 0.00000 0.00000 -0.00002 78 4XZ 0.00000 0.00003 0.00002 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00005 80 8 H 1S 0.00000 0.00000 0.00005 0.00007 0.00004 81 2S 0.00002 0.00021 0.00085 0.00129 0.00040 82 9 H 1S 0.00000 0.00000 -0.00013 -0.00083 -0.00001 83 2S 0.00000 0.00019 -0.00096 -0.00342 -0.00002 84 10 C 1S 0.00000 0.00000 0.00002 0.00001 0.00001 85 2S 0.00000 0.00000 -0.00038 -0.00025 -0.00015 86 2PX -0.00001 0.00000 -0.00067 -0.00013 -0.00021 87 2PY 0.00001 -0.00002 -0.00021 0.00023 0.00009 88 2PZ -0.00002 0.00000 -0.00082 -0.00037 -0.00079 89 3S -0.00033 -0.00038 -0.00472 -0.00083 -0.00209 90 3PX -0.00039 0.00004 -0.00270 0.00002 -0.00093 91 3PY 0.00008 -0.00088 -0.00122 0.00170 -0.00003 92 3PZ -0.00044 -0.00001 -0.00311 -0.00033 -0.00223 93 4XX 0.00000 0.00000 -0.00001 0.00002 -0.00005 94 4YY 0.00000 0.00000 0.00001 -0.00003 0.00003 95 4ZZ 0.00000 0.00000 0.00003 -0.00001 0.00002 96 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 97 4XZ 0.00000 0.00000 -0.00003 0.00000 -0.00002 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 99 11 H 1S 0.00000 0.00000 0.00001 0.00000 0.00002 100 2S 0.00000 -0.00001 0.00032 0.00000 0.00031 101 12 H 1S 0.00000 0.00000 0.00004 0.00007 -0.00002 102 2S -0.00001 -0.00002 0.00062 0.00138 -0.00036 103 13 H 1S 0.02419 0.05812 0.04222 0.00788 0.00985 104 2S 0.01526 0.03819 0.03625 0.00865 0.00742 105 14 H 1S -0.00057 -0.00013 -0.00414 0.00006 -0.00333 106 2S -0.00816 -0.00201 -0.01645 -0.00017 -0.01333 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 -0.00007 0.00000 109 2PX 0.00000 0.00000 0.00000 -0.00005 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 111 2PZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 112 3S 0.00000 0.00000 0.00002 -0.00040 -0.00002 113 3PX 0.00000 0.00003 0.00002 0.00174 0.00003 114 3PY 0.00000 0.00000 0.00003 0.00024 -0.00004 115 3PZ 0.00000 0.00000 0.00003 0.00002 0.00002 116 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00001 0.00011 0.00000 124 17 H 1S 0.00000 0.00000 -0.00001 -0.00002 0.00000 125 2S 0.00000 0.00000 -0.00022 0.00020 -0.00001 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 -0.00004 -0.00009 0.00000 128 2PX 0.00000 0.00000 0.00012 -0.00009 -0.00001 129 2PY 0.00000 0.00000 0.00000 -0.00003 -0.00001 130 2PZ 0.00000 0.00000 0.00015 0.00008 -0.00003 131 3S 0.00000 -0.00006 -0.00009 -0.00141 -0.00002 132 3PX 0.00000 -0.00006 0.00108 0.00001 -0.00010 133 3PY 0.00000 -0.00001 0.00004 -0.00038 -0.00009 134 3PZ -0.00001 0.00002 0.00114 0.00081 -0.00014 135 4XX 0.00000 0.00000 0.00001 0.00001 0.00000 136 4YY 0.00000 0.00000 0.00000 -0.00003 0.00000 137 4ZZ 0.00000 0.00000 -0.00001 0.00003 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00004 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00001 0.00001 0.00000 143 2PX 0.00000 0.00000 0.00001 0.00006 0.00001 144 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 145 2PZ 0.00000 0.00000 -0.00001 0.00007 0.00000 146 3S 0.00000 0.00000 0.00005 -0.00003 0.00000 147 3PX 0.00000 0.00001 0.00010 0.00072 0.00007 148 3PY 0.00000 0.00000 0.00009 -0.00021 -0.00002 149 3PZ 0.00000 0.00001 -0.00006 0.00090 0.00005 150 4XX 0.00000 0.00000 0.00000 -0.00002 -0.00001 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 157 2S 0.00000 0.00000 0.00000 -0.00029 -0.00003 158 2PX 0.00000 -0.00001 -0.00010 -0.00048 -0.00026 159 2PY 0.00000 0.00000 -0.00008 0.00014 0.00002 160 2PZ 0.00000 -0.00001 -0.00011 -0.00123 -0.00039 161 3S -0.00004 -0.00040 -0.00079 -0.00156 -0.00041 162 3PX -0.00022 -0.00056 -0.00069 -0.00149 -0.00149 163 3PY 0.00003 0.00002 -0.00029 0.00180 0.00008 164 3PZ -0.00008 -0.00077 -0.00045 -0.00467 -0.00119 165 4XX 0.00000 0.00000 0.00000 -0.00001 -0.00001 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00001 0.00006 0.00001 168 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 169 4XZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 170 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00001 0.00001 172 2S 0.00001 0.00001 0.00014 0.00029 0.00024 173 22 C 1S 0.00000 0.00000 0.00000 0.00002 0.00000 174 2S 0.00000 -0.00002 -0.00003 -0.00059 0.00000 175 2PX 0.00000 -0.00004 0.00036 -0.00051 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00009 177 2PZ 0.00000 -0.00004 0.00011 -0.00063 0.00000 178 3S 0.00000 0.00017 0.00047 -0.00225 0.00000 179 3PX 0.00000 -0.00157 0.00174 -0.00124 0.00000 180 3PY -0.00004 -0.00001 0.00000 0.00000 -0.00020 181 3PZ 0.00000 0.00009 0.00066 -0.00274 0.00000 182 4XX 0.00000 0.00000 -0.00004 0.00004 0.00000 183 4YY 0.00000 0.00000 0.00000 -0.00003 0.00000 184 4ZZ 0.00000 0.00000 0.00007 0.00008 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 186 4XZ 0.00000 0.00001 0.00000 0.00008 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 188 23 H 1S 0.00000 0.00000 0.00002 -0.00006 0.00002 189 2S 0.00000 0.00002 0.00022 -0.00057 0.00020 26 27 28 29 30 26 3PZ 0.05819 27 4XX 0.00000 0.00073 28 4YY 0.00000 0.00004 0.00115 29 4ZZ 0.00000 0.00008 -0.00018 0.00110 30 4XY 0.00000 0.00000 0.00000 0.00000 0.00077 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 C 1S 0.00000 0.00000 -0.00026 0.00000 0.00000 34 2S 0.00000 -0.00038 0.00361 -0.00051 0.00000 35 2PX 0.00000 0.00000 0.00000 0.00000 0.00204 36 2PY 0.00000 -0.00084 0.00229 -0.00133 0.00000 37 2PZ 0.01020 0.00000 0.00000 0.00000 0.00000 38 3S 0.00000 -0.00083 0.00381 -0.00199 0.00000 39 3PX 0.00000 0.00000 0.00000 0.00000 0.00130 40 3PY 0.00000 -0.00069 0.00115 -0.00204 0.00000 41 3PZ 0.01004 0.00000 0.00000 0.00000 0.00000 42 4XX 0.00000 0.00002 -0.00006 0.00001 0.00000 43 4YY 0.00000 -0.00006 -0.00007 -0.00001 0.00000 44 4ZZ 0.00000 0.00001 -0.00001 0.00002 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00000 -0.00009 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00046 0.00000 0.00000 0.00000 0.00000 48 5 C 1S -0.00009 0.00000 0.00000 0.00000 0.00000 49 2S 0.00033 0.00000 0.00002 0.00000 0.00000 50 2PX -0.00020 0.00000 0.00001 0.00000 0.00002 51 2PY 0.00027 0.00000 0.00006 0.00000 0.00000 52 2PZ 0.00050 0.00000 0.00003 0.00001 0.00001 53 3S -0.00104 0.00003 0.00012 0.00003 0.00000 54 3PX -0.00076 0.00001 0.00003 -0.00003 0.00022 55 3PY 0.00089 0.00000 0.00017 0.00007 -0.00001 56 3PZ -0.00057 -0.00001 -0.00003 0.00011 0.00006 57 4XX -0.00006 0.00000 0.00000 0.00000 0.00000 58 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00002 0.00000 0.00000 0.00000 0.00000 63 6 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 64 2S 0.00011 0.00000 -0.00001 0.00000 0.00000 65 7 C 1S 0.00005 0.00000 0.00000 0.00000 0.00000 66 2S -0.00079 0.00000 0.00000 0.00001 0.00000 67 2PX 0.00003 0.00000 0.00000 0.00003 0.00000 68 2PY -0.00003 0.00000 0.00000 0.00000 0.00000 69 2PZ -0.00112 0.00001 0.00000 0.00004 0.00000 70 3S 0.00182 0.00005 -0.00012 0.00023 0.00000 71 3PX -0.00127 0.00003 -0.00008 0.00023 0.00000 72 3PY 0.00000 0.00000 0.00000 0.00000 0.00002 73 3PZ -0.00149 0.00014 -0.00013 0.00024 0.00000 74 4XX 0.00016 0.00000 0.00000 0.00000 0.00000 75 4YY -0.00010 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00005 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00008 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00006 0.00000 0.00000 0.00000 0.00000 81 2S 0.00019 0.00000 0.00000 -0.00002 0.00000 82 9 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00001 -0.00001 84 10 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 85 2S -0.00013 0.00000 0.00000 0.00000 0.00000 86 2PX -0.00049 0.00000 0.00000 0.00000 0.00000 87 2PY -0.00050 0.00000 0.00000 0.00000 0.00000 88 2PZ -0.00015 0.00000 0.00000 0.00000 0.00000 89 3S -0.00150 0.00002 0.00003 -0.00003 -0.00002 90 3PX -0.00135 0.00000 -0.00001 0.00002 0.00000 91 3PY -0.00232 0.00000 0.00004 -0.00006 0.00000 92 3PZ -0.00045 0.00002 -0.00001 -0.00001 0.00000 93 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 94 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00006 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00002 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 100 2S 0.00023 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00004 0.00000 0.00000 0.00000 0.00000 102 2S -0.00003 0.00000 0.00000 0.00000 -0.00001 103 13 H 1S 0.02404 -0.00036 -0.00081 0.00181 0.00071 104 2S 0.01857 0.00032 -0.00130 0.00240 0.00016 105 14 H 1S 0.00017 0.00000 0.00002 0.00000 0.00002 106 2S 0.00033 0.00010 -0.00017 0.00015 0.00009 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S -0.00001 0.00000 0.00000 0.00000 0.00000 109 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00009 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00031 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00005 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00004 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S -0.00002 0.00000 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S -0.00004 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00012 0.00000 0.00000 0.00000 0.00000 129 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00015 0.00000 0.00000 0.00000 0.00000 131 3S -0.00037 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00099 0.00001 0.00000 -0.00002 0.00000 133 3PY -0.00013 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00065 0.00001 0.00000 -0.00001 0.00000 135 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 136 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00001 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00004 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 146 3S 0.00006 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00039 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00010 0.00000 0.00000 0.00000 0.00000 150 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 157 2S -0.00023 0.00000 0.00000 0.00000 0.00000 158 2PX -0.00085 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 160 2PZ -0.00083 0.00000 0.00000 0.00000 0.00000 161 3S -0.00183 0.00000 0.00001 0.00000 0.00000 162 3PX -0.00411 0.00000 0.00000 0.00001 0.00000 163 3PY 0.00119 0.00000 0.00000 -0.00001 0.00000 164 3PZ -0.00299 0.00001 0.00000 0.00001 0.00000 165 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 166 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00005 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 170 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 172 2S 0.00042 0.00000 0.00000 0.00000 0.00000 173 22 C 1S 0.00002 0.00000 0.00000 0.00000 0.00000 174 2S -0.00062 0.00000 0.00000 0.00000 0.00000 175 2PX -0.00030 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ -0.00068 0.00000 0.00000 0.00001 0.00000 178 3S -0.00168 0.00000 -0.00002 0.00006 0.00000 179 3PX -0.00234 0.00000 -0.00003 0.00014 0.00000 180 3PY -0.00001 0.00000 0.00000 0.00000 0.00002 181 3PZ -0.00122 -0.00003 -0.00004 0.00012 0.00000 182 4XX -0.00005 0.00000 0.00000 0.00000 0.00000 183 4YY -0.00002 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00014 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00008 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 189 2S -0.00001 0.00000 0.00000 -0.00001 0.00000 31 32 33 34 35 31 4XZ 0.00070 32 4YZ 0.00000 0.00134 33 4 C 1S 0.00000 0.00000 2.05282 34 2S 0.00000 0.00000 -0.01370 0.32755 35 2PX 0.00000 0.00000 0.00000 0.00000 0.35515 36 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 2PZ 0.00000 0.00201 0.00000 0.00000 0.00000 38 3S 0.00000 0.00000 -0.02917 0.19680 0.00000 39 3PX 0.00000 0.00000 0.00000 0.00000 0.12497 40 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 3PZ 0.00000 0.00046 0.00000 0.00000 0.00000 42 4XX 0.00000 0.00000 -0.00098 -0.00926 0.00000 43 4YY 0.00000 0.00000 -0.00134 -0.00220 0.00000 44 4ZZ 0.00000 0.00000 -0.00141 -0.00118 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 -0.00025 0.00000 0.00000 0.00000 48 5 C 1S 0.00000 0.00000 0.00000 -0.00060 -0.00008 49 2S 0.00000 0.00003 -0.00055 0.01175 0.00109 50 2PX 0.00000 0.00001 -0.00010 0.00159 0.01558 51 2PY 0.00000 0.00008 -0.00069 0.00979 -0.00035 52 2PZ 0.00000 0.00003 -0.00217 0.03226 0.01190 53 3S 0.00000 0.00022 -0.00073 0.01370 0.00012 54 3PX -0.00004 0.00003 0.00003 -0.00012 0.02858 55 3PY 0.00000 0.00021 -0.00067 0.00768 -0.00075 56 3PZ 0.00000 0.00003 -0.00155 0.01812 0.00651 57 4XX 0.00000 0.00000 0.00001 -0.00053 0.00006 58 4YY 0.00000 0.00000 0.00002 -0.00046 -0.00001 59 4ZZ 0.00000 0.00000 -0.00014 0.00189 0.00050 60 4XY 0.00000 0.00000 -0.00001 0.00009 0.00029 61 4XZ 0.00000 0.00000 -0.00002 0.00017 0.00134 62 4YZ 0.00000 0.00000 -0.00013 0.00141 0.00027 63 6 H 1S 0.00000 0.00000 0.00000 -0.00019 0.00000 64 2S 0.00000 -0.00001 0.00019 -0.00279 0.00008 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00001 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00002 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 69 2PZ 0.00004 0.00000 0.00000 -0.00001 -0.00001 70 3S 0.00007 -0.00001 0.00002 -0.00042 -0.00012 71 3PX 0.00004 -0.00001 0.00001 -0.00016 -0.00001 72 3PY 0.00000 -0.00006 0.00001 -0.00023 0.00041 73 3PZ 0.00016 -0.00001 0.00001 -0.00023 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00003 0.00000 0.00000 0.00001 0.00010 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 -0.00004 -0.00006 86 2PX 0.00000 0.00000 0.00000 -0.00006 0.00004 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 -0.00018 -0.00015 89 3S 0.00001 -0.00001 0.00004 -0.00071 -0.00205 90 3PX 0.00000 -0.00002 0.00004 -0.00086 0.00011 91 3PY -0.00001 0.00000 0.00000 0.00003 0.00004 92 3PZ 0.00001 -0.00002 0.00012 -0.00201 -0.00037 93 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00006 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00014 0.00018 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 102 2S 0.00000 0.00000 0.00000 -0.00004 -0.00059 103 13 H 1S 0.00150 0.00268 0.00000 -0.00017 -0.00001 104 2S 0.00026 0.00061 0.00019 -0.00255 -0.00037 105 14 H 1S 0.00000 0.00006 -0.00201 0.03151 0.01630 106 2S 0.00000 0.00029 -0.00121 0.01248 0.01123 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 -0.00002 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00023 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00003 115 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00004 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00000 0.00000 132 3PX -0.00001 0.00000 0.00000 0.00000 0.00003 133 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 -0.00002 -0.00015 147 3PX 0.00000 0.00000 0.00000 -0.00007 -0.00015 148 3PY 0.00000 0.00000 0.00000 0.00000 -0.00004 149 3PZ 0.00000 0.00000 0.00000 -0.00004 -0.00005 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 158 2PX 0.00000 0.00000 0.00000 -0.00001 -0.00002 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 161 3S 0.00000 0.00001 0.00001 0.00008 -0.00034 162 3PX 0.00000 -0.00001 0.00002 -0.00065 -0.00035 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00001 0.00001 0.00004 -0.00032 -0.00045 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00003 -0.00008 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00001 0.00000 0.00000 0.00000 -0.00002 178 3S 0.00002 0.00000 0.00000 -0.00015 -0.00017 179 3PX 0.00005 0.00000 0.00000 0.00000 -0.00053 180 3PY 0.00000 0.00000 0.00000 -0.00010 0.00037 181 3PZ 0.00010 0.00000 0.00000 -0.00019 -0.00080 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 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 0.00002 36 37 38 39 40 36 2PY 0.41443 37 2PZ 0.00000 0.40212 38 3S 0.00000 0.00000 0.23665 39 3PX 0.00000 0.00000 0.00000 0.14682 40 3PY 0.07776 0.00000 0.00000 0.00000 0.05806 41 3PZ 0.00000 0.06992 0.00000 0.00000 0.00000 42 4XX 0.00000 0.00000 -0.00540 0.00000 0.00000 43 4YY 0.00000 0.00000 -0.00176 0.00000 0.00000 44 4ZZ 0.00000 0.00000 0.00010 0.00000 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 C 1S -0.00064 -0.00230 0.00057 0.00019 -0.00040 49 2S 0.00957 0.03310 0.00549 -0.00087 0.00362 50 2PX 0.00035 0.00939 0.00072 0.02581 -0.00025 51 2PY -0.00037 0.02652 0.01080 -0.00098 0.00131 52 2PZ 0.02709 0.03734 0.01333 0.00536 0.01498 53 3S 0.00626 0.03439 -0.01157 -0.00246 0.00205 54 3PX -0.00001 0.00427 0.00067 0.04680 -0.00111 55 3PY -0.00083 0.01065 0.00480 -0.00117 0.00079 56 3PZ 0.01220 0.00354 0.00210 0.00505 0.01101 57 4XX -0.00020 -0.00091 -0.00040 -0.00018 -0.00046 58 4YY -0.00025 -0.00035 -0.00145 -0.00002 -0.00041 59 4ZZ 0.00199 -0.00092 0.00253 0.00048 0.00106 60 4XY 0.00000 0.00026 0.00003 0.00021 -0.00001 61 4XZ 0.00012 0.00019 0.00004 0.00103 -0.00002 62 4YZ -0.00004 0.00193 0.00037 0.00002 -0.00001 63 6 H 1S -0.00048 -0.00026 -0.00397 0.00003 -0.00003 64 2S -0.00661 -0.00295 -0.01341 0.00029 -0.00224 65 7 C 1S 0.00000 0.00000 0.00002 0.00001 0.00001 66 2S 0.00000 0.00000 -0.00038 -0.00025 -0.00015 67 2PX -0.00001 0.00000 -0.00067 -0.00013 -0.00021 68 2PY 0.00001 -0.00002 -0.00021 0.00023 0.00009 69 2PZ -0.00002 0.00000 -0.00082 -0.00037 -0.00079 70 3S -0.00033 -0.00038 -0.00472 -0.00083 -0.00209 71 3PX -0.00039 0.00004 -0.00270 0.00002 -0.00093 72 3PY 0.00008 -0.00088 -0.00122 0.00171 -0.00003 73 3PZ -0.00044 -0.00001 -0.00310 -0.00033 -0.00223 74 4XX 0.00000 0.00000 -0.00001 0.00002 -0.00005 75 4YY 0.00000 0.00000 0.00001 -0.00003 0.00003 76 4ZZ 0.00000 0.00000 0.00003 -0.00001 0.00002 77 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 78 4XZ 0.00000 0.00000 -0.00003 0.00000 -0.00002 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 80 8 H 1S 0.00000 0.00000 0.00001 0.00000 0.00002 81 2S 0.00000 -0.00001 0.00032 0.00000 0.00031 82 9 H 1S 0.00000 0.00000 0.00004 0.00007 -0.00002 83 2S -0.00001 -0.00002 0.00062 0.00138 -0.00036 84 10 C 1S 0.00000 0.00000 0.00002 0.00006 0.00000 85 2S 0.00000 -0.00014 -0.00047 -0.00094 -0.00004 86 2PX 0.00000 -0.00026 0.00037 0.00032 -0.00004 87 2PY 0.00000 0.00000 -0.00002 0.00002 0.00017 88 2PZ 0.00000 -0.00039 -0.00145 -0.00148 -0.00016 89 3S 0.00001 -0.00159 0.00196 -0.00722 -0.00019 90 3PX 0.00003 -0.00298 0.00125 -0.00007 -0.00003 91 3PY 0.00013 0.00007 0.00007 0.00009 0.00106 92 3PZ -0.00001 -0.00291 -0.00137 -0.00113 -0.00025 93 4XX 0.00000 0.00001 -0.00003 -0.00023 -0.00001 94 4YY 0.00000 0.00000 -0.00007 0.00001 0.00000 95 4ZZ 0.00000 0.00004 0.00018 0.00049 0.00002 96 4XY 0.00000 0.00000 0.00000 0.00000 -0.00002 97 4XZ 0.00000 0.00003 0.00002 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00005 99 11 H 1S 0.00000 0.00000 0.00005 0.00007 0.00004 100 2S 0.00002 0.00021 0.00085 0.00129 0.00040 101 12 H 1S 0.00000 0.00000 -0.00013 -0.00083 -0.00001 102 2S 0.00000 0.00019 -0.00096 -0.00342 -0.00002 103 13 H 1S -0.00057 -0.00013 -0.00414 0.00006 -0.00333 104 2S -0.00815 -0.00201 -0.01644 -0.00018 -0.01333 105 14 H 1S 0.02421 0.05811 0.04222 0.00788 0.00986 106 2S 0.01528 0.03818 0.03625 0.00864 0.00743 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 -0.00007 0.00000 109 2PX 0.00000 0.00000 0.00000 -0.00005 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 111 2PZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 112 3S 0.00000 0.00000 0.00002 -0.00040 -0.00002 113 3PX 0.00000 0.00003 0.00002 0.00174 0.00003 114 3PY 0.00000 0.00000 0.00003 0.00024 -0.00004 115 3PZ 0.00000 0.00000 0.00003 0.00002 0.00002 116 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00001 0.00011 0.00000 124 17 H 1S 0.00000 0.00000 -0.00001 -0.00002 0.00000 125 2S 0.00000 0.00000 -0.00022 0.00020 -0.00001 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00001 0.00001 0.00000 128 2PX 0.00000 0.00000 0.00001 0.00006 0.00001 129 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 130 2PZ 0.00000 0.00000 -0.00001 0.00007 0.00000 131 3S 0.00000 0.00000 0.00005 -0.00003 0.00000 132 3PX 0.00000 0.00001 0.00010 0.00072 0.00007 133 3PY 0.00000 0.00000 0.00009 -0.00021 -0.00002 134 3PZ 0.00000 0.00001 -0.00006 0.00090 0.00005 135 4XX 0.00000 0.00000 0.00000 -0.00002 -0.00001 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 -0.00004 -0.00009 0.00000 143 2PX 0.00000 0.00000 0.00012 -0.00009 -0.00001 144 2PY 0.00000 0.00000 0.00000 -0.00003 -0.00001 145 2PZ 0.00000 0.00000 0.00015 0.00008 -0.00003 146 3S 0.00000 -0.00006 -0.00009 -0.00141 -0.00002 147 3PX 0.00000 -0.00006 0.00108 0.00001 -0.00010 148 3PY 0.00000 -0.00001 0.00004 -0.00038 -0.00009 149 3PZ -0.00001 0.00002 0.00114 0.00081 -0.00014 150 4XX 0.00000 0.00000 0.00001 0.00001 0.00000 151 4YY 0.00000 0.00000 0.00000 -0.00003 0.00000 152 4ZZ 0.00000 0.00000 -0.00001 0.00003 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00004 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00002 0.00000 157 2S 0.00000 -0.00002 -0.00003 -0.00059 0.00000 158 2PX 0.00000 -0.00004 0.00036 -0.00051 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00009 160 2PZ 0.00000 -0.00004 0.00011 -0.00063 0.00000 161 3S 0.00000 0.00017 0.00047 -0.00225 0.00000 162 3PX 0.00000 -0.00158 0.00174 -0.00125 0.00000 163 3PY -0.00004 -0.00001 0.00000 0.00000 -0.00020 164 3PZ 0.00000 0.00009 0.00066 -0.00273 0.00000 165 4XX 0.00000 0.00000 -0.00004 0.00004 0.00000 166 4YY 0.00000 0.00000 0.00000 -0.00003 0.00000 167 4ZZ 0.00000 0.00000 0.00007 0.00008 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 169 4XZ 0.00000 0.00001 0.00000 0.00008 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 171 21 H 1S 0.00000 0.00000 0.00002 -0.00006 0.00002 172 2S 0.00000 0.00002 0.00022 -0.00057 0.00020 173 22 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 174 2S 0.00000 0.00000 0.00000 -0.00029 -0.00003 175 2PX 0.00000 -0.00001 -0.00010 -0.00048 -0.00026 176 2PY 0.00000 0.00000 -0.00008 0.00014 0.00002 177 2PZ 0.00000 -0.00001 -0.00011 -0.00123 -0.00039 178 3S -0.00004 -0.00040 -0.00079 -0.00156 -0.00041 179 3PX -0.00022 -0.00056 -0.00069 -0.00149 -0.00149 180 3PY 0.00003 0.00002 -0.00029 0.00180 0.00008 181 3PZ -0.00008 -0.00077 -0.00045 -0.00467 -0.00119 182 4XX 0.00000 0.00000 0.00000 -0.00001 -0.00001 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00001 0.00006 0.00001 185 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 186 4XZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 187 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00001 0.00001 189 2S 0.00001 0.00001 0.00014 0.00029 0.00024 41 42 43 44 45 41 3PZ 0.05818 42 4XX 0.00000 0.00073 43 4YY 0.00000 0.00004 0.00115 44 4ZZ 0.00000 0.00008 -0.00018 0.00110 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00077 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 C 1S -0.00061 0.00001 0.00001 -0.00012 -0.00001 49 2S 0.01568 -0.00036 -0.00045 0.00171 0.00010 50 2PX 0.00447 0.00004 -0.00002 0.00041 0.00035 51 2PY 0.00874 -0.00019 -0.00027 0.00200 0.00000 52 2PZ 0.00074 -0.00062 -0.00071 -0.00077 0.00029 53 3S 0.01608 -0.00084 -0.00065 0.00205 0.00005 54 3PX 0.00457 -0.00011 -0.00014 0.00052 0.00034 55 3PY 0.00413 -0.00027 -0.00054 0.00077 0.00000 56 3PZ 0.00064 -0.00018 -0.00048 -0.00084 0.00009 57 4XX -0.00021 0.00002 -0.00001 0.00001 0.00000 58 4YY -0.00028 0.00000 0.00004 -0.00017 0.00000 59 4ZZ -0.00076 -0.00002 -0.00012 0.00004 -0.00002 60 4XY 0.00004 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00003 0.00000 -0.00002 0.00004 -0.00001 62 4YZ 0.00005 -0.00004 0.00000 -0.00008 0.00000 63 6 H 1S -0.00158 0.00000 0.00009 -0.00003 0.00000 64 2S -0.00516 0.00000 0.00098 -0.00058 0.00001 65 7 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 66 2S -0.00013 0.00000 0.00000 0.00000 0.00000 67 2PX -0.00049 0.00000 0.00000 0.00000 0.00000 68 2PY -0.00050 0.00000 0.00000 0.00000 0.00000 69 2PZ -0.00015 0.00000 0.00000 0.00000 0.00000 70 3S -0.00150 0.00002 0.00003 -0.00003 -0.00002 71 3PX -0.00135 0.00000 -0.00001 0.00002 0.00000 72 3PY -0.00233 0.00000 0.00004 -0.00006 0.00000 73 3PZ -0.00045 0.00002 -0.00001 -0.00001 0.00000 74 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 75 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00006 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00002 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 0.00000 0.00000 0.00000 80 8 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 81 2S 0.00023 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00004 0.00000 0.00000 0.00000 0.00000 83 2S -0.00003 0.00000 0.00000 0.00000 -0.00001 84 10 C 1S 0.00005 0.00000 0.00000 0.00000 0.00000 85 2S -0.00079 0.00000 0.00000 0.00001 0.00000 86 2PX 0.00003 0.00000 0.00000 0.00003 0.00000 87 2PY -0.00003 0.00000 0.00000 0.00000 0.00000 88 2PZ -0.00112 0.00001 0.00000 0.00004 0.00000 89 3S 0.00182 0.00005 -0.00012 0.00023 0.00000 90 3PX -0.00127 0.00003 -0.00008 0.00023 0.00000 91 3PY 0.00000 0.00000 0.00000 0.00000 0.00002 92 3PZ -0.00149 0.00014 -0.00013 0.00024 0.00000 93 4XX 0.00016 0.00000 0.00000 0.00000 0.00000 94 4YY -0.00010 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00005 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00008 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00006 0.00000 0.00000 0.00000 0.00000 100 2S 0.00019 0.00000 0.00000 -0.00002 0.00000 101 12 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00001 -0.00001 103 13 H 1S 0.00017 0.00000 0.00002 0.00000 0.00002 104 2S 0.00033 0.00010 -0.00017 0.00015 0.00009 105 14 H 1S 0.02403 -0.00036 -0.00080 0.00180 0.00071 106 2S 0.01856 0.00032 -0.00129 0.00240 0.00016 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S -0.00001 0.00000 0.00000 0.00000 0.00000 109 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00009 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00031 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00005 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00004 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S -0.00002 0.00000 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00001 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00003 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 131 3S 0.00006 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00039 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00010 0.00000 0.00000 0.00000 0.00000 135 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S -0.00004 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00012 0.00000 0.00000 0.00000 0.00000 144 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00015 0.00000 0.00000 0.00000 0.00000 146 3S -0.00037 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00099 0.00001 0.00000 -0.00002 0.00000 148 3PY -0.00013 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00065 0.00001 0.00000 -0.00001 0.00000 150 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 151 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00002 0.00000 0.00000 0.00000 0.00000 157 2S -0.00062 0.00000 0.00000 0.00000 0.00000 158 2PX -0.00031 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ -0.00069 0.00000 0.00000 0.00001 0.00000 161 3S -0.00168 0.00000 -0.00002 0.00006 0.00000 162 3PX -0.00234 0.00000 -0.00003 0.00014 0.00000 163 3PY -0.00001 0.00000 0.00000 0.00000 0.00002 164 3PZ -0.00122 -0.00003 -0.00004 0.00012 0.00000 165 4XX -0.00005 0.00000 0.00000 0.00000 0.00000 166 4YY -0.00002 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00014 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00008 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 172 2S -0.00001 0.00000 0.00000 -0.00001 0.00000 173 22 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 174 2S -0.00023 0.00000 0.00000 0.00000 0.00000 175 2PX -0.00085 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 177 2PZ -0.00083 0.00000 0.00000 0.00000 0.00000 178 3S -0.00183 0.00000 0.00001 0.00000 0.00000 179 3PX -0.00410 0.00000 0.00000 0.00001 0.00000 180 3PY 0.00119 0.00000 0.00000 -0.00001 0.00000 181 3PZ -0.00299 0.00001 0.00000 0.00001 0.00000 182 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 183 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00005 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 187 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 189 2S 0.00042 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4XZ 0.00070 47 4YZ 0.00000 0.00134 48 5 C 1S -0.00002 -0.00014 2.05494 49 2S 0.00017 0.00145 -0.01338 0.32600 50 2PX 0.00110 0.00028 0.00000 0.00000 0.34894 51 2PY 0.00021 -0.00003 0.00000 0.00000 0.00000 52 2PZ 0.00021 0.00176 0.00000 0.00000 0.00000 53 3S 0.00000 0.00074 -0.03626 0.23449 0.00000 54 3PX 0.00069 0.00003 0.00000 0.00000 0.11485 55 3PY 0.00000 0.00005 0.00000 0.00000 0.00000 56 3PZ 0.00003 0.00010 0.00000 0.00000 0.00000 57 4XX 0.00000 -0.00005 -0.00092 -0.00901 0.00000 58 4YY -0.00004 0.00001 -0.00146 0.00117 0.00000 59 4ZZ 0.00005 -0.00009 -0.00109 -0.00530 0.00000 60 4XY 0.00002 0.00000 0.00000 0.00000 0.00000 61 4XZ -0.00003 -0.00003 0.00000 0.00000 0.00000 62 4YZ -0.00001 0.00002 0.00000 0.00000 0.00000 63 6 H 1S 0.00000 0.00006 -0.00197 0.03104 0.00168 64 2S -0.00001 0.00016 -0.00122 0.01265 0.00087 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 -0.00002 -0.00002 67 2PX 0.00000 0.00000 0.00000 -0.00002 -0.00001 68 2PY 0.00000 0.00000 0.00000 -0.00011 -0.00011 69 2PZ 0.00000 0.00000 0.00000 -0.00002 -0.00002 70 3S 0.00001 -0.00001 -0.00001 -0.00053 0.00050 71 3PX 0.00000 -0.00002 0.00000 -0.00025 0.00003 72 3PY -0.00001 0.00000 0.00009 -0.00230 -0.00058 73 3PZ 0.00001 -0.00002 0.00000 -0.00033 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00008 0.00000 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00006 0.00021 84 10 C 1S 0.00000 0.00000 0.00000 -0.00020 -0.00048 85 2S 0.00001 0.00000 -0.00020 0.00515 0.00949 86 2PX 0.00002 0.00000 -0.00064 0.01323 0.00744 87 2PY 0.00000 0.00000 -0.00019 0.00380 0.00742 88 2PZ 0.00004 0.00000 -0.00062 0.01221 0.01972 89 3S 0.00007 -0.00001 0.00028 0.00640 0.00840 90 3PX 0.00004 -0.00001 -0.00067 0.01063 -0.00107 91 3PY 0.00000 -0.00006 -0.00022 0.00175 0.00522 92 3PZ 0.00016 -0.00001 -0.00061 0.01010 0.01285 93 4XX 0.00000 0.00000 -0.00001 0.00020 -0.00058 94 4YY 0.00000 0.00000 0.00000 -0.00018 -0.00015 95 4ZZ 0.00000 0.00000 -0.00001 0.00030 0.00102 96 4XY 0.00000 0.00000 -0.00003 0.00045 0.00019 97 4XZ 0.00000 0.00000 -0.00007 0.00120 0.00038 98 4YZ 0.00000 0.00000 -0.00003 0.00043 0.00066 99 11 H 1S 0.00000 0.00000 0.00000 -0.00014 -0.00004 100 2S 0.00000 0.00000 0.00018 -0.00271 0.00023 101 12 H 1S 0.00000 0.00000 0.00000 -0.00018 -0.00038 102 2S -0.00003 0.00000 0.00017 -0.00314 -0.00668 103 13 H 1S 0.00000 0.00006 0.00000 0.00000 0.00000 104 2S 0.00000 0.00029 0.00000 0.00013 -0.00001 105 14 H 1S 0.00150 0.00268 0.00000 -0.00021 -0.00005 106 2S 0.00026 0.00061 0.00026 -0.00353 -0.00095 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00002 113 3PX 0.00000 0.00000 0.00000 0.00001 0.00001 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00005 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 -0.00007 -0.00041 147 3PX -0.00001 0.00000 0.00000 -0.00022 -0.00135 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 149 3PZ 0.00000 0.00000 0.00000 -0.00002 -0.00019 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 -0.00009 0.00020 158 2PX 0.00000 0.00000 0.00000 0.00003 0.00187 159 2PY 0.00000 0.00000 0.00000 -0.00002 0.00023 160 2PZ 0.00001 0.00000 0.00000 0.00007 0.00122 161 3S 0.00002 0.00000 0.00014 -0.00004 0.00261 162 3PX 0.00005 0.00000 0.00009 -0.00126 0.00616 163 3PY 0.00000 0.00000 0.00000 -0.00033 0.00210 164 3PZ 0.00010 0.00000 0.00002 0.00072 0.00580 165 4XX 0.00000 0.00000 0.00000 0.00003 0.00008 166 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 167 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00002 168 4XY 0.00000 0.00000 0.00000 0.00001 0.00002 169 4XZ 0.00000 0.00000 0.00000 0.00003 0.00011 170 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 171 21 H 1S 0.00000 0.00000 0.00000 -0.00002 -0.00004 172 2S 0.00000 0.00000 0.00003 -0.00061 -0.00176 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00000 0.00001 0.00000 -0.00024 -0.00001 179 3PX 0.00000 -0.00001 0.00001 -0.00037 -0.00015 180 3PY 0.00000 0.00000 -0.00001 -0.00005 0.00030 181 3PZ 0.00001 0.00001 0.00000 -0.00029 -0.00014 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 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 0.00005 51 52 53 54 55 51 2PY 0.41139 52 2PZ 0.00000 0.39186 53 3S 0.00000 0.00000 0.29354 54 3PX 0.00000 0.00000 0.00000 0.13460 55 3PY 0.07561 0.00000 0.00000 0.00000 0.05435 56 3PZ 0.00000 0.09432 0.00000 0.00000 0.00000 57 4XX 0.00000 0.00000 -0.00634 0.00000 0.00000 58 4YY 0.00000 0.00000 0.00257 0.00000 0.00000 59 4ZZ 0.00000 0.00000 -0.00501 0.00000 0.00000 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.09663 0.00025 0.04211 0.00016 0.04339 64 2S 0.06397 -0.00001 0.02299 -0.00061 0.04211 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00004 66 2S -0.00008 -0.00002 -0.00029 -0.00019 -0.00092 67 2PX -0.00002 -0.00002 0.00030 0.00004 0.00112 68 2PY -0.00027 -0.00006 -0.00115 -0.00077 -0.00110 69 2PZ -0.00003 -0.00001 -0.00023 -0.00017 0.00066 70 3S -0.00351 -0.00080 -0.00131 0.00307 -0.00621 71 3PX -0.00004 -0.00033 0.00110 0.00056 0.00211 72 3PY -0.00465 -0.00096 -0.00452 -0.00001 -0.00398 73 3PZ -0.00042 0.00003 -0.00082 -0.00001 0.00054 74 4XX 0.00000 0.00000 -0.00002 0.00010 0.00000 75 4YY 0.00001 0.00001 0.00002 -0.00010 0.00004 76 4ZZ 0.00000 0.00000 0.00001 -0.00008 -0.00003 77 4XY 0.00002 0.00001 0.00001 0.00000 0.00000 78 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00002 79 4YZ 0.00001 0.00001 0.00004 0.00005 0.00002 80 8 H 1S 0.00000 0.00000 0.00005 0.00000 -0.00004 81 2S 0.00015 0.00016 0.00050 -0.00026 -0.00014 82 9 H 1S 0.00000 0.00000 -0.00003 0.00020 -0.00011 83 2S 0.00010 0.00001 -0.00016 0.00182 -0.00020 84 10 C 1S -0.00024 -0.00060 0.00005 -0.00012 -0.00021 85 2S 0.00422 0.01170 0.00399 0.00415 0.00297 86 2PX 0.00782 0.02213 0.01011 -0.00083 0.00089 87 2PY -0.00061 0.00603 0.00280 0.00414 -0.00148 88 2PZ 0.00706 0.00976 0.01394 0.00690 0.00184 89 3S 0.01039 0.01788 -0.00481 -0.00513 0.00621 90 3PX 0.00493 0.01370 0.00531 -0.00501 0.00062 91 3PY 0.00043 0.00356 0.00027 0.00442 -0.00069 92 3PZ 0.00454 -0.00081 0.00943 0.00661 0.00083 93 4XX 0.00027 0.00081 0.00088 -0.00132 0.00038 94 4YY -0.00006 -0.00016 -0.00033 0.00012 -0.00035 95 4ZZ 0.00026 -0.00066 -0.00007 0.00173 0.00001 96 4XY 0.00003 0.00068 0.00016 0.00000 0.00014 97 4XZ 0.00065 0.00044 0.00057 0.00000 0.00006 98 4YZ 0.00003 0.00025 0.00022 0.00015 0.00011 99 11 H 1S 0.00000 -0.00050 -0.00280 0.00059 0.00001 100 2S -0.00011 -0.00843 -0.01128 0.00426 -0.00019 101 12 H 1S -0.00001 -0.00009 -0.00075 -0.00496 0.00025 102 2S -0.00010 -0.00069 -0.00116 -0.01771 0.00063 103 13 H 1S 0.00000 0.00000 0.00011 0.00000 0.00005 104 2S 0.00019 0.00034 0.00160 -0.00013 0.00099 105 14 H 1S 0.00000 -0.00066 -0.00370 0.00035 -0.00008 106 2S 0.00000 -0.01002 -0.01436 0.00090 -0.00023 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00001 0.00000 109 2PX 0.00000 0.00000 0.00001 0.00002 0.00000 110 2PY 0.00000 0.00000 0.00001 0.00003 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00004 0.00019 0.00001 113 3PX 0.00000 0.00000 0.00000 0.00011 -0.00007 114 3PY 0.00000 0.00000 0.00003 0.00052 0.00000 115 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 116 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 -0.00003 -0.00004 -0.00002 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00009 0.00008 0.00007 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00001 -0.00001 128 2PX 0.00000 0.00000 0.00000 0.00001 -0.00002 129 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 -0.00003 0.00012 -0.00004 132 3PX 0.00000 0.00000 -0.00007 0.00007 -0.00023 133 3PY 0.00000 0.00000 -0.00004 0.00013 0.00002 134 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00002 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00001 0.00000 142 2S 0.00000 0.00000 0.00003 -0.00020 0.00002 143 2PX 0.00000 0.00000 -0.00041 -0.00134 -0.00007 144 2PY 0.00000 0.00000 -0.00001 0.00003 -0.00003 145 2PZ 0.00000 0.00000 -0.00010 -0.00016 -0.00002 146 3S 0.00000 0.00000 -0.00081 -0.00262 0.00001 147 3PX -0.00002 -0.00006 -0.00356 -0.00698 -0.00044 148 3PY -0.00001 0.00000 -0.00006 0.00021 -0.00023 149 3PZ 0.00000 0.00006 -0.00072 -0.00104 -0.00009 150 4XX 0.00000 0.00000 0.00001 0.00023 0.00000 151 4YY 0.00000 0.00000 0.00002 -0.00004 0.00000 152 4ZZ 0.00000 0.00000 0.00002 -0.00002 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00001 -0.00001 154 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00005 0.00000 -0.00001 157 2S 0.00001 0.00006 -0.00009 0.00035 0.00032 158 2PX 0.00027 0.00077 -0.00022 0.00670 0.00053 159 2PY -0.00001 0.00006 -0.00008 0.00093 0.00001 160 2PZ 0.00012 0.00032 0.00158 0.00586 0.00076 161 3S 0.00094 -0.00004 0.00281 0.00467 0.00185 162 3PX 0.00128 0.00484 -0.00116 0.00921 0.00120 163 3PY 0.00017 0.00095 -0.00008 0.00428 -0.00005 164 3PZ 0.00057 0.00028 0.00366 0.01035 0.00121 165 4XX 0.00002 0.00007 0.00050 0.00053 0.00019 166 4YY 0.00000 0.00000 -0.00008 -0.00013 -0.00002 167 4ZZ 0.00000 -0.00001 -0.00023 -0.00020 -0.00011 168 4XY 0.00000 0.00001 -0.00001 0.00005 0.00004 169 4XZ 0.00001 0.00003 0.00008 0.00028 0.00004 170 4YZ 0.00000 0.00000 0.00002 0.00007 0.00000 171 21 H 1S 0.00000 -0.00005 -0.00085 -0.00135 -0.00001 172 2S -0.00001 -0.00193 -0.00506 -0.00782 -0.00004 173 22 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 174 2S 0.00000 0.00000 -0.00003 -0.00021 -0.00001 175 2PX 0.00000 0.00000 0.00006 -0.00027 0.00037 176 2PY -0.00001 0.00000 -0.00004 -0.00041 0.00007 177 2PZ 0.00000 0.00000 -0.00007 -0.00043 0.00017 178 3S -0.00053 0.00006 -0.00063 -0.00028 -0.00030 179 3PX -0.00023 -0.00034 0.00011 -0.00120 0.00116 180 3PY -0.00029 0.00025 -0.00066 0.00185 -0.00036 181 3PZ -0.00013 0.00002 -0.00048 -0.00121 0.00043 182 4XX 0.00000 0.00000 0.00001 -0.00002 0.00003 183 4YY 0.00000 0.00000 0.00001 0.00001 0.00001 184 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00002 185 4XY 0.00000 0.00000 0.00000 0.00006 0.00002 186 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00001 187 4YZ 0.00000 0.00000 0.00001 0.00006 0.00001 188 23 H 1S 0.00000 0.00000 0.00001 0.00004 -0.00001 189 2S 0.00004 0.00005 0.00013 0.00076 -0.00011 56 57 58 59 60 56 3PZ 0.08687 57 4XX 0.00000 0.00127 58 4YY 0.00000 -0.00013 0.00185 59 4ZZ 0.00000 0.00007 -0.00028 0.00134 60 4XY 0.00000 0.00000 0.00000 0.00000 0.00038 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00025 -0.00100 0.00749 -0.00121 0.00018 64 2S -0.00009 -0.00193 0.00679 -0.00286 0.00003 65 7 C 1S 0.00003 0.00000 0.00000 0.00000 0.00000 66 2S -0.00047 0.00000 0.00001 0.00000 0.00000 67 2PX -0.00065 0.00000 0.00000 0.00000 0.00000 68 2PY -0.00094 -0.00001 0.00005 -0.00001 0.00003 69 2PZ 0.00002 0.00000 0.00000 0.00000 0.00000 70 3S -0.00390 -0.00008 0.00027 -0.00006 0.00004 71 3PX -0.00137 0.00000 -0.00001 -0.00001 0.00000 72 3PY -0.00237 -0.00013 0.00057 -0.00012 0.00010 73 3PZ 0.00059 -0.00002 0.00002 0.00001 0.00001 74 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00003 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00006 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00007 0.00000 0.00000 0.00000 0.00000 81 2S 0.00109 0.00001 -0.00002 0.00000 0.00000 82 9 H 1S 0.00004 0.00000 0.00000 0.00000 0.00000 83 2S 0.00028 0.00000 -0.00002 0.00001 -0.00001 84 10 C 1S -0.00038 -0.00002 0.00001 -0.00001 -0.00002 85 2S 0.00604 0.00042 -0.00028 0.00022 0.00037 86 2PX 0.01048 -0.00061 -0.00027 0.00060 0.00020 87 2PY 0.00316 0.00035 -0.00006 0.00030 0.00004 88 2PZ -0.00057 0.00093 -0.00028 -0.00077 0.00058 89 3S 0.01216 0.00131 -0.00156 0.00064 0.00018 90 3PX 0.00828 -0.00060 -0.00062 0.00079 0.00000 91 3PY 0.00153 0.00037 -0.00036 0.00021 0.00009 92 3PZ -0.00343 0.00097 -0.00059 -0.00074 0.00014 93 4XX 0.00124 0.00005 -0.00002 -0.00009 -0.00001 94 4YY -0.00033 -0.00003 0.00002 -0.00003 0.00000 95 4ZZ -0.00087 -0.00010 -0.00004 0.00005 -0.00002 96 4XY 0.00018 -0.00003 0.00000 0.00000 0.00000 97 4XZ 0.00000 -0.00003 -0.00002 -0.00002 0.00002 98 4YZ 0.00000 0.00001 0.00000 -0.00003 0.00000 99 11 H 1S -0.00303 -0.00001 0.00000 0.00011 0.00000 100 2S -0.01435 -0.00034 -0.00014 0.00103 -0.00001 101 12 H 1S -0.00047 0.00013 0.00000 -0.00001 0.00000 102 2S 0.00030 0.00093 -0.00012 -0.00025 -0.00002 103 13 H 1S 0.00019 0.00000 0.00000 0.00000 0.00000 104 2S 0.00242 0.00000 -0.00002 0.00001 0.00000 105 14 H 1S -0.00328 0.00001 -0.00001 0.00009 0.00000 106 2S -0.01419 0.00032 -0.00036 0.00050 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00001 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00006 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00001 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S -0.00002 0.00000 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S -0.00005 0.00000 0.00000 0.00000 0.00000 143 2PX -0.00013 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00014 0.00000 0.00000 0.00000 0.00000 146 3S -0.00035 0.00000 0.00000 0.00000 0.00000 147 3PX -0.00072 0.00005 0.00000 0.00000 0.00000 148 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00126 0.00001 0.00000 0.00000 0.00000 150 4XX 0.00002 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S -0.00008 0.00000 0.00000 0.00000 0.00000 157 2S 0.00091 0.00002 0.00000 0.00000 0.00000 158 2PX 0.00442 0.00007 -0.00001 0.00001 0.00002 159 2PY 0.00082 0.00002 0.00000 0.00000 0.00000 160 2PZ 0.00060 0.00005 0.00000 0.00000 0.00001 161 3S 0.00257 0.00019 -0.00014 0.00001 0.00002 162 3PX 0.00994 0.00050 -0.00024 0.00010 0.00004 163 3PY 0.00215 0.00013 0.00000 -0.00004 0.00000 164 3PZ -0.00078 0.00022 -0.00005 -0.00002 0.00004 165 4XX 0.00046 0.00000 0.00000 0.00000 0.00000 166 4YY -0.00009 0.00000 0.00000 0.00000 0.00000 167 4ZZ -0.00011 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00003 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00003 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S -0.00053 0.00000 0.00000 0.00000 0.00000 172 2S -0.00547 -0.00003 -0.00001 0.00011 0.00000 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S -0.00009 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 176 2PY -0.00034 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00002 0.00000 0.00002 0.00000 0.00000 179 3PX -0.00058 0.00001 -0.00002 0.00004 0.00001 180 3PY 0.00013 0.00000 0.00003 -0.00003 0.00000 181 3PZ -0.00008 0.00003 -0.00001 0.00001 0.00001 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00004 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000 189 2S 0.00058 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 4XZ 0.00090 62 4YZ 0.00000 0.00071 63 6 H 1S 0.00001 0.00002 0.21689 64 2S 0.00000 0.00001 0.11507 0.16312 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 2.05093 66 2S 0.00000 0.00000 0.00000 0.00006 -0.01173 67 2PX 0.00000 0.00000 0.00000 0.00002 0.00000 68 2PY -0.00001 0.00002 0.00000 0.00028 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 70 3S 0.00000 0.00003 0.00008 0.00133 -0.03468 71 3PX 0.00000 0.00001 0.00000 0.00008 0.00000 72 3PY -0.00006 0.00008 0.00023 0.00299 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00013 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00136 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00123 76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00136 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00165 81 2S 0.00000 0.00000 0.00000 -0.00016 -0.00051 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00167 83 2S 0.00000 0.00000 0.00000 -0.00010 -0.00062 84 10 C 1S -0.00007 -0.00003 0.00000 0.00017 0.00000 85 2S 0.00108 0.00043 -0.00012 -0.00247 -0.00013 86 2PX 0.00032 0.00066 -0.00015 -0.00265 0.00000 87 2PY 0.00059 0.00003 -0.00028 -0.00439 -0.00105 88 2PZ 0.00036 0.00028 -0.00011 -0.00188 0.00000 89 3S 0.00073 0.00027 -0.00433 -0.01674 0.00033 90 3PX 0.00000 0.00019 -0.00193 -0.00635 0.00000 91 3PY 0.00017 0.00005 -0.00115 -0.00515 -0.00140 92 3PZ 0.00000 0.00000 -0.00145 -0.00463 0.00000 93 4XX 0.00003 -0.00001 0.00000 -0.00017 0.00000 94 4YY -0.00004 0.00000 0.00004 0.00064 -0.00011 95 4ZZ -0.00001 -0.00002 -0.00001 -0.00018 0.00000 96 4XY 0.00000 0.00000 0.00002 0.00005 0.00000 97 4XZ 0.00002 0.00001 0.00000 -0.00006 0.00000 98 4YZ 0.00000 0.00000 0.00002 0.00005 0.00000 99 11 H 1S 0.00002 0.00000 -0.00001 -0.00029 0.00000 100 2S -0.00005 -0.00003 -0.00039 -0.00053 0.00010 101 12 H 1S 0.00003 0.00000 0.00000 -0.00011 0.00000 102 2S 0.00001 -0.00001 -0.00016 -0.00027 0.00014 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 -0.00014 0.00000 105 14 H 1S 0.00003 -0.00001 -0.00002 -0.00108 0.00000 106 2S 0.00013 -0.00003 -0.00105 -0.00576 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 113 3PX 0.00000 0.00000 0.00000 -0.00002 0.00000 114 3PY 0.00000 0.00000 0.00000 -0.00003 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00004 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00004 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 -0.00001 0.00036 0.00000 147 3PX 0.00000 0.00000 -0.00001 0.00001 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00025 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00003 0.00000 150 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 157 2S 0.00003 0.00000 0.00000 -0.00014 0.00000 158 2PX 0.00011 0.00001 -0.00001 -0.00057 0.00000 159 2PY 0.00002 0.00000 -0.00001 -0.00047 0.00000 160 2PZ 0.00002 0.00001 0.00000 -0.00021 0.00000 161 3S 0.00013 0.00000 -0.00045 -0.00291 0.00000 162 3PX 0.00025 0.00006 -0.00066 -0.00300 0.00001 163 3PY 0.00005 -0.00001 0.00017 0.00034 0.00000 164 3PZ 0.00003 0.00000 -0.00012 -0.00089 0.00000 165 4XX 0.00000 0.00000 0.00000 -0.00003 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00005 0.00000 167 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 171 21 H 1S 0.00001 0.00000 0.00000 -0.00013 0.00000 172 2S 0.00006 0.00000 -0.00007 0.00021 0.00000 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00001 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00004 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S 0.00001 0.00001 0.00001 0.00040 0.00001 179 3PX 0.00005 0.00001 0.00000 0.00007 0.00004 180 3PY -0.00003 0.00000 0.00003 0.00037 0.00000 181 3PZ 0.00001 0.00000 0.00000 0.00002 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 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 -0.00004 0.00000 66 67 68 69 70 66 2S 0.30675 67 2PX 0.00000 0.39946 68 2PY 0.00000 0.00000 0.38112 69 2PZ 0.00000 0.00000 0.00000 0.40015 70 3S 0.23023 0.00000 0.00000 0.00000 0.31660 71 3PX 0.00000 0.10534 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.09958 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.10200 0.00000 74 4XX -0.00117 0.00000 0.00000 0.00000 0.00038 75 4YY -0.00373 0.00000 0.00000 0.00000 -0.00323 76 4ZZ -0.00110 0.00000 0.00000 0.00000 -0.00091 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.02726 0.00377 0.01180 0.08205 0.02945 81 2S 0.00973 0.00277 0.00737 0.05511 -0.00242 82 9 H 1S 0.02754 0.08143 0.00962 0.00595 0.03249 83 2S 0.01033 0.05295 0.00574 0.00401 0.00684 84 10 C 1S -0.00013 0.00000 -0.00105 0.00000 0.00033 85 2S 0.00357 0.00000 0.02296 0.00000 0.00284 86 2PX 0.00000 0.00014 0.00000 0.00000 0.00000 87 2PY 0.02296 0.00000 0.07743 0.00000 0.02725 88 2PZ 0.00000 0.00000 0.00000 0.00027 0.00000 89 3S 0.00284 0.00000 0.02725 0.00000 -0.01130 90 3PX 0.00000 -0.00174 0.00000 0.00000 0.00000 91 3PY 0.02012 0.00000 0.03429 0.00000 0.01588 92 3PZ 0.00000 0.00000 0.00000 -0.00119 0.00000 93 4XX -0.00023 0.00000 -0.00059 0.00000 -0.00138 94 4YY 0.00253 0.00000 0.00253 0.00000 0.00379 95 4ZZ -0.00022 0.00000 -0.00062 0.00000 -0.00065 96 4XY 0.00000 0.00109 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00109 0.00000 99 11 H 1S -0.00011 -0.00001 -0.00033 -0.00012 -0.00129 100 2S -0.00182 -0.00019 -0.00489 -0.00167 -0.00248 101 12 H 1S -0.00013 -0.00014 -0.00033 -0.00001 -0.00222 102 2S -0.00231 -0.00158 -0.00474 -0.00023 -0.00949 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00008 104 2S 0.00008 0.00013 0.00001 0.00027 0.00142 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00001 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00002 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00000 0.00003 132 3PX 0.00000 0.00001 0.00000 0.00000 0.00014 133 3PY 0.00000 0.00000 0.00000 0.00000 -0.00002 134 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00001 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00007 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 149 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 -0.00005 158 2PX 0.00000 -0.00001 0.00000 0.00000 -0.00069 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00006 160 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 161 3S -0.00006 -0.00015 -0.00004 0.00001 -0.00107 162 3PX -0.00045 -0.00059 -0.00004 0.00003 -0.00499 163 3PY 0.00004 -0.00006 -0.00001 0.00000 0.00095 164 3PZ -0.00001 -0.00002 -0.00001 -0.00002 -0.00021 165 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 168 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 172 2S 0.00002 0.00000 -0.00001 -0.00002 0.00065 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00002 174 2S 0.00000 -0.00002 0.00000 0.00000 -0.00057 175 2PX -0.00003 -0.00009 0.00000 0.00000 -0.00076 176 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 177 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 178 3S -0.00039 -0.00103 0.00001 -0.00005 -0.00286 179 3PX -0.00054 -0.00093 -0.00001 -0.00001 -0.00326 180 3PY -0.00001 -0.00007 -0.00005 0.00000 -0.00007 181 3PZ -0.00004 -0.00012 0.00000 -0.00009 -0.00021 182 4XX 0.00000 0.00001 0.00000 0.00000 0.00002 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 -0.00001 0.00000 0.00000 -0.00035 189 2S -0.00012 0.00003 0.00002 0.00017 -0.00165 71 72 73 74 75 71 3PX 0.08895 72 3PY 0.00000 0.08740 73 3PZ 0.00000 0.00000 0.08364 74 4XX 0.00000 0.00000 0.00000 0.00161 75 4YY 0.00000 0.00000 0.00000 -0.00013 0.00123 76 4ZZ 0.00000 0.00000 0.00000 -0.00022 -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 H 1S 0.00216 0.00757 0.05193 -0.00099 -0.00081 81 2S 0.00260 0.00718 0.05287 -0.00306 -0.00121 82 9 H 1S 0.05357 0.00702 0.00302 0.00518 -0.00087 83 2S 0.05341 0.00608 0.00314 0.00547 -0.00159 84 10 C 1S 0.00000 -0.00140 0.00000 0.00000 -0.00011 85 2S 0.00000 0.02012 0.00000 -0.00023 0.00253 86 2PX -0.00173 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.03429 0.00000 -0.00059 0.00253 88 2PZ 0.00000 0.00000 -0.00119 0.00000 0.00000 89 3S 0.00000 0.01588 0.00000 -0.00138 0.00379 90 3PX -0.00450 0.00000 0.00000 0.00000 0.00000 91 3PY 0.00000 0.01485 0.00000 -0.00137 0.00190 92 3PZ 0.00000 0.00000 -0.00302 0.00000 0.00000 93 4XX 0.00000 -0.00137 0.00000 0.00000 -0.00001 94 4YY 0.00000 0.00190 0.00000 -0.00001 -0.00003 95 4ZZ 0.00000 -0.00137 0.00000 0.00000 -0.00002 96 4XY 0.00077 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00071 0.00000 0.00000 99 11 H 1S -0.00003 -0.00262 -0.00133 0.00000 0.00002 100 2S -0.00029 -0.00791 -0.00418 0.00024 -0.00015 101 12 H 1S -0.00148 -0.00193 -0.00002 -0.00001 0.00003 102 2S -0.00415 -0.00662 -0.00039 -0.00008 -0.00005 103 13 H 1S 0.00010 0.00002 0.00012 0.00000 0.00000 104 2S 0.00127 0.00016 0.00196 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00003 -0.00001 -0.00009 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00001 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00013 0.00001 0.00000 0.00000 0.00000 132 3PX 0.00000 0.00002 0.00006 0.00000 0.00000 133 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 134 3PZ -0.00001 0.00000 0.00005 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00001 0.00000 0.00000 0.00000 147 3PX 0.00002 0.00002 0.00001 0.00000 0.00000 148 3PY 0.00002 0.00001 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00001 0.00001 0.00000 0.00000 158 2PX -0.00016 0.00000 0.00003 0.00000 0.00000 159 2PY -0.00001 -0.00002 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00001 -0.00005 0.00000 0.00000 161 3S -0.00024 -0.00032 0.00008 0.00001 0.00000 162 3PX -0.00061 0.00039 0.00016 0.00003 -0.00001 163 3PY -0.00019 -0.00007 -0.00002 0.00000 0.00000 164 3PZ -0.00001 -0.00001 -0.00026 0.00000 0.00000 165 4XX 0.00002 0.00000 0.00000 0.00000 0.00000 166 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S -0.00002 0.00000 -0.00001 0.00000 0.00000 172 2S -0.00022 -0.00004 -0.00021 0.00001 0.00000 173 22 C 1S 0.00005 0.00000 0.00000 0.00000 0.00000 174 2S -0.00086 0.00001 -0.00002 0.00000 0.00000 175 2PX -0.00006 0.00006 -0.00003 0.00002 0.00000 176 2PY -0.00002 -0.00012 0.00000 0.00000 0.00000 177 2PZ -0.00005 0.00000 -0.00015 0.00000 0.00000 178 3S -0.00331 0.00010 -0.00013 0.00014 -0.00001 179 3PX 0.00013 0.00014 -0.00007 0.00044 -0.00009 180 3PY -0.00011 -0.00044 0.00000 0.00001 0.00000 181 3PZ -0.00021 0.00001 -0.00061 0.00003 0.00000 182 4XX 0.00011 0.00000 0.00001 0.00000 0.00000 183 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 184 4ZZ -0.00002 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S -0.00019 -0.00006 -0.00020 0.00000 0.00000 189 2S 0.00045 0.00004 -0.00017 -0.00009 0.00001 76 77 78 79 80 76 4ZZ 0.00156 77 4XY 0.00000 0.00089 78 4XZ 0.00000 0.00000 0.00065 79 4YZ 0.00000 0.00000 0.00000 0.00095 80 8 H 1S 0.00520 0.00006 0.00045 0.00199 0.21677 81 2S 0.00568 0.00002 0.00009 0.00044 0.11803 82 9 H 1S -0.00094 0.00172 0.00078 0.00010 -0.00052 83 2S -0.00261 0.00038 0.00015 0.00003 -0.00805 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S -0.00022 0.00000 0.00000 0.00000 -0.00011 86 2PX 0.00000 0.00109 0.00000 0.00000 -0.00001 87 2PY -0.00062 0.00000 0.00000 0.00000 -0.00033 88 2PZ 0.00000 0.00000 0.00000 0.00109 -0.00012 89 3S -0.00065 0.00000 0.00000 0.00000 -0.00129 90 3PX 0.00000 0.00077 0.00000 0.00000 -0.00003 91 3PY -0.00137 0.00000 0.00000 0.00000 -0.00262 92 3PZ 0.00000 0.00000 0.00000 0.00071 -0.00133 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YY -0.00002 0.00000 0.00000 0.00000 0.00002 95 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4XY 0.00000 -0.00014 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 -0.00015 0.00006 99 11 H 1S 0.00000 0.00000 0.00000 0.00006 -0.00004 100 2S -0.00007 0.00002 0.00000 0.00030 -0.00166 101 12 H 1S 0.00000 0.00006 0.00000 0.00001 0.00000 102 2S 0.00021 0.00029 0.00000 0.00003 0.00037 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00002 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00002 162 3PX 0.00000 0.00001 0.00000 0.00000 0.00001 163 3PY -0.00001 0.00000 0.00000 0.00000 -0.00003 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 178 3S -0.00003 0.00000 0.00000 0.00000 -0.00045 179 3PX -0.00011 0.00000 0.00000 0.00000 -0.00048 180 3PY 0.00000 -0.00001 0.00000 0.00000 -0.00014 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 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 0.00005 0.00000 0.00001 0.00000 0.00081 81 82 83 84 85 81 2S 0.17240 82 9 H 1S -0.00875 0.21519 83 2S -0.02613 0.11332 0.15964 84 10 C 1S 0.00010 0.00000 0.00014 2.05093 85 2S -0.00181 -0.00013 -0.00231 -0.01173 0.30675 86 2PX -0.00019 -0.00014 -0.00158 0.00000 0.00000 87 2PY -0.00489 -0.00033 -0.00474 0.00000 0.00000 88 2PZ -0.00166 -0.00001 -0.00024 0.00000 0.00000 89 3S -0.00249 -0.00222 -0.00949 -0.03468 0.23023 90 3PX -0.00029 -0.00148 -0.00415 0.00000 0.00000 91 3PY -0.00791 -0.00193 -0.00662 0.00000 0.00000 92 3PZ -0.00417 -0.00002 -0.00039 0.00000 0.00000 93 4XX 0.00024 -0.00001 -0.00008 -0.00136 -0.00117 94 4YY -0.00015 0.00003 -0.00005 -0.00123 -0.00373 95 4ZZ -0.00007 0.00000 0.00021 -0.00136 -0.00110 96 4XY 0.00002 0.00006 0.00029 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00030 0.00001 0.00003 0.00000 0.00000 99 11 H 1S -0.00166 0.00000 0.00037 -0.00165 0.02726 100 2S -0.00812 0.00043 0.00391 -0.00051 0.00973 101 12 H 1S 0.00043 -0.00005 -0.00190 -0.00167 0.02754 102 2S 0.00391 -0.00190 -0.00682 -0.00062 0.01033 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00018 0.00000 -0.00006 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00002 0.00000 0.00000 0.00000 0.00008 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00005 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00014 0.00000 -0.00002 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ -0.00006 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00002 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00008 0.00000 0.00001 0.00000 -0.00003 159 2PY -0.00003 0.00000 0.00000 0.00000 0.00000 160 2PZ -0.00002 0.00000 0.00000 0.00000 0.00000 161 3S 0.00031 0.00000 0.00004 0.00001 -0.00039 162 3PX 0.00085 0.00000 0.00029 0.00004 -0.00054 163 3PY -0.00059 0.00000 0.00001 0.00000 -0.00001 164 3PZ -0.00014 0.00000 0.00002 0.00000 -0.00004 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 172 2S -0.00048 0.00000 0.00001 0.00000 -0.00012 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S -0.00009 0.00000 0.00002 0.00000 0.00000 175 2PX -0.00046 0.00000 0.00011 0.00000 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00016 0.00000 0.00001 0.00000 0.00000 178 3S -0.00210 0.00001 0.00046 0.00000 -0.00006 179 3PX -0.00172 0.00003 0.00124 0.00001 -0.00045 180 3PY -0.00058 0.00000 0.00011 0.00000 0.00004 181 3PZ 0.00049 0.00000 0.00012 0.00000 -0.00001 182 4XX -0.00004 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00002 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00064 0.00000 0.00000 0.00000 0.00000 189 2S 0.00646 -0.00001 -0.00027 0.00000 0.00002 86 87 88 89 90 86 2PX 0.39946 87 2PY 0.00000 0.38112 88 2PZ 0.00000 0.00000 0.40015 89 3S 0.00000 0.00000 0.00000 0.31661 90 3PX 0.10533 0.00000 0.00000 0.00000 0.08894 91 3PY 0.00000 0.09958 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.10200 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 0.00038 0.00000 94 4YY 0.00000 0.00000 0.00000 -0.00323 0.00000 95 4ZZ 0.00000 0.00000 0.00000 -0.00091 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00378 0.01177 0.08207 0.02945 0.00217 100 2S 0.00277 0.00735 0.05512 -0.00242 0.00261 101 12 H 1S 0.08144 0.00963 0.00594 0.03249 0.05358 102 2S 0.05295 0.00575 0.00400 0.00684 0.05341 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00001 -0.00003 105 14 H 1S 0.00000 0.00000 0.00000 0.00008 0.00010 106 2S 0.00013 0.00001 0.00027 0.00142 0.00127 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 -0.00001 -0.00001 113 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00001 0.00000 132 3PX 0.00000 0.00000 0.00000 0.00007 0.00002 133 3PY 0.00000 0.00000 0.00000 0.00001 0.00002 134 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00003 0.00013 147 3PX 0.00001 0.00000 0.00000 0.00014 0.00000 148 3PY 0.00000 0.00000 0.00000 -0.00002 -0.00002 149 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00001 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00002 0.00005 157 2S -0.00002 0.00000 0.00000 -0.00057 -0.00086 158 2PX -0.00009 0.00000 0.00000 -0.00076 -0.00006 159 2PY 0.00000 0.00000 0.00000 -0.00002 -0.00002 160 2PZ 0.00000 0.00000 0.00000 -0.00003 -0.00005 161 3S -0.00103 0.00001 -0.00005 -0.00286 -0.00331 162 3PX -0.00093 -0.00001 -0.00001 -0.00326 0.00013 163 3PY -0.00007 -0.00005 0.00000 -0.00007 -0.00011 164 3PZ -0.00012 0.00000 -0.00009 -0.00021 -0.00021 165 4XX 0.00001 0.00000 0.00000 0.00002 0.00011 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 167 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00002 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S -0.00001 0.00000 0.00000 -0.00035 -0.00019 172 2S 0.00003 0.00002 0.00017 -0.00165 0.00045 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 -0.00005 0.00000 175 2PX -0.00001 0.00000 0.00000 -0.00069 -0.00016 176 2PY 0.00000 0.00000 0.00000 0.00006 -0.00001 177 2PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 178 3S -0.00015 -0.00004 0.00001 -0.00107 -0.00023 179 3PX -0.00059 -0.00004 0.00003 -0.00499 -0.00060 180 3PY -0.00006 -0.00001 0.00000 0.00095 -0.00019 181 3PZ -0.00002 -0.00001 -0.00002 -0.00021 -0.00001 182 4XX 0.00000 0.00000 0.00000 -0.00001 0.00002 183 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 184 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 185 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00002 -0.00002 189 2S 0.00000 -0.00001 -0.00002 0.00065 -0.00022 91 92 93 94 95 91 3PY 0.08740 92 3PZ 0.00000 0.08364 93 4XX 0.00000 0.00000 0.00161 94 4YY 0.00000 0.00000 -0.00013 0.00123 95 4ZZ 0.00000 0.00000 -0.00022 -0.00010 0.00156 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00756 0.05195 -0.00099 -0.00081 0.00520 100 2S 0.00717 0.05288 -0.00306 -0.00121 0.00568 101 12 H 1S 0.00703 0.00301 0.00518 -0.00087 -0.00094 102 2S 0.00609 0.00313 0.00547 -0.00158 -0.00262 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00001 -0.00009 0.00000 0.00000 0.00000 105 14 H 1S 0.00002 0.00012 0.00000 0.00000 0.00000 106 2S 0.00016 0.00197 0.00000 0.00000 -0.00002 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00001 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00002 0.00001 0.00000 0.00000 0.00000 133 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00001 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00002 0.00006 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00005 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00001 -0.00002 0.00000 0.00000 0.00000 158 2PX 0.00006 -0.00003 0.00002 0.00000 0.00000 159 2PY -0.00012 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 -0.00015 0.00000 0.00000 0.00000 161 3S 0.00010 -0.00013 0.00014 -0.00001 -0.00003 162 3PX 0.00014 -0.00007 0.00044 -0.00009 -0.00011 163 3PY -0.00044 0.00000 0.00001 0.00000 0.00000 164 3PZ 0.00000 -0.00061 0.00003 0.00000 0.00000 165 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S -0.00006 -0.00020 0.00000 0.00000 0.00000 172 2S 0.00004 -0.00017 -0.00009 0.00001 0.00005 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00001 0.00001 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 176 2PY -0.00002 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00001 -0.00005 0.00000 0.00000 0.00000 178 3S -0.00032 0.00008 0.00001 0.00000 0.00000 179 3PX 0.00039 0.00016 0.00003 -0.00001 0.00000 180 3PY -0.00007 -0.00002 0.00000 0.00000 -0.00001 181 3PZ -0.00001 -0.00026 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 189 2S -0.00004 -0.00021 0.00001 0.00000 0.00000 96 97 98 99 100 96 4XY 0.00089 97 4XZ 0.00000 0.00065 98 4YZ 0.00000 0.00000 0.00095 99 11 H 1S 0.00006 0.00046 0.00199 0.21677 100 2S 0.00002 0.00009 0.00044 0.11803 0.17241 101 12 H 1S 0.00172 0.00078 0.00010 -0.00052 -0.00875 102 2S 0.00038 0.00015 0.00003 -0.00805 -0.02613 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00002 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 -0.00018 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00005 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00014 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 -0.00009 158 2PX 0.00000 0.00000 0.00000 -0.00001 -0.00046 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00016 161 3S 0.00000 0.00000 0.00000 -0.00045 -0.00210 162 3PX 0.00000 0.00000 0.00000 -0.00048 -0.00172 163 3PY -0.00001 0.00000 0.00000 -0.00014 -0.00058 164 3PZ 0.00000 0.00000 0.00000 0.00009 0.00049 165 4XX 0.00000 0.00000 0.00000 0.00000 -0.00004 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00064 172 2S 0.00000 0.00001 0.00000 0.00081 0.00647 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00002 175 2PX 0.00000 0.00000 0.00000 0.00000 0.00008 176 2PY 0.00000 0.00000 0.00000 0.00000 -0.00003 177 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 178 3S 0.00000 0.00000 0.00000 0.00002 0.00031 179 3PX 0.00001 0.00000 0.00000 0.00001 0.00085 180 3PY 0.00000 0.00000 0.00000 -0.00003 -0.00059 181 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00014 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 189 2S 0.00000 0.00000 0.00000 -0.00002 -0.00048 101 102 103 104 105 101 12 H 1S 0.21519 102 2S 0.11332 0.15964 103 13 H 1S 0.00000 0.00000 0.21724 104 2S 0.00000 0.00000 0.11525 0.16428 105 14 H 1S 0.00000 0.00000 -0.00001 -0.00090 0.21724 106 2S 0.00000 -0.00006 -0.00090 -0.00524 0.11525 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 113 3PX 0.00000 0.00000 0.00001 0.00008 0.00001 114 3PY 0.00000 0.00000 0.00000 0.00005 0.00000 115 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S 0.00000 0.00000 0.00001 0.00008 0.00001 126 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00003 0.00000 131 3S 0.00000 0.00000 0.00000 0.00019 0.00000 132 3PX 0.00000 0.00000 -0.00001 0.00014 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 -0.00002 0.00013 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 147 3PX 0.00000 -0.00002 0.00000 0.00000 -0.00001 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00002 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00002 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00011 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00001 0.00000 -0.00001 0.00000 161 3S 0.00001 0.00046 0.00000 0.00012 -0.00001 162 3PX 0.00003 0.00124 0.00000 -0.00010 0.00003 163 3PY 0.00000 0.00011 0.00000 0.00017 0.00001 164 3PZ 0.00000 0.00012 0.00001 0.00006 -0.00004 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S -0.00001 -0.00027 0.00000 0.00001 0.00000 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00001 0.00000 175 2PX 0.00000 0.00001 0.00000 0.00003 0.00000 176 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00005 0.00000 178 3S 0.00000 0.00004 -0.00001 -0.00029 0.00000 179 3PX 0.00000 0.00029 0.00003 0.00045 0.00000 180 3PY 0.00000 0.00001 0.00001 0.00014 0.00000 181 3PZ 0.00000 0.00002 -0.00004 -0.00034 0.00001 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 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 -0.00010 0.00000 106 107 108 109 110 106 2S 0.16428 107 15 C 1S 0.00000 2.04988 108 2S 0.00000 -0.01438 0.34507 109 2PX 0.00000 0.00000 0.00000 0.38989 110 2PY 0.00000 0.00000 0.00000 0.00000 0.29479 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00001 -0.02752 0.21128 0.00000 0.00000 113 3PX 0.00008 0.00000 0.00000 0.07400 0.00000 114 3PY 0.00005 0.00000 0.00000 0.00000 0.04064 115 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 -0.00134 -0.00129 0.00000 0.00000 117 4YY 0.00000 -0.00104 -0.00714 0.00000 0.00000 118 4ZZ 0.00000 -0.00144 0.00069 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00000 -0.00180 0.03145 0.06344 0.00000 123 2S 0.00000 -0.00075 0.01102 0.03860 0.00000 124 17 H 1S 0.00000 -0.00195 0.03454 0.00452 0.00000 125 2S 0.00008 -0.00120 0.01835 0.00138 0.00000 126 18 O 1S 0.00000 0.00000 -0.00002 -0.00021 -0.00042 127 2S 0.00000 -0.00001 0.00026 0.00431 0.00845 128 2PX 0.00000 -0.00009 0.00486 0.00280 0.01807 129 2PY 0.00000 -0.00022 0.01278 0.01956 0.02363 130 2PZ 0.00000 -0.00001 0.00044 0.00092 0.00240 131 3S -0.00001 0.00079 -0.01391 0.00530 0.00750 132 3PX 0.00000 -0.00067 0.00715 -0.00185 0.01886 133 3PY 0.00000 -0.00307 0.03008 0.02630 0.01948 134 3PZ -0.00001 -0.00002 -0.00002 0.00031 0.00196 135 4XX 0.00000 -0.00001 0.00015 -0.00040 -0.00013 136 4YY 0.00000 -0.00016 0.00282 0.00333 0.00188 137 4ZZ 0.00000 0.00000 -0.00022 -0.00025 -0.00030 138 4XY 0.00000 -0.00013 0.00151 0.00008 0.00119 139 4XZ 0.00000 0.00000 0.00003 -0.00002 -0.00003 140 4YZ 0.00000 -0.00001 0.00013 0.00010 -0.00003 141 19 O 1S 0.00000 0.00000 -0.00002 -0.00021 -0.00042 142 2S 0.00000 -0.00001 0.00026 0.00431 0.00844 143 2PX 0.00000 -0.00009 0.00486 0.00280 0.01806 144 2PY 0.00000 -0.00022 0.01278 0.01956 0.02363 145 2PZ 0.00003 -0.00001 0.00044 0.00092 0.00240 146 3S 0.00019 0.00079 -0.01391 0.00530 0.00750 147 3PX 0.00014 -0.00067 0.00715 -0.00184 0.01887 148 3PY 0.00000 -0.00307 0.03007 0.02630 0.01948 149 3PZ 0.00013 -0.00002 -0.00002 0.00031 0.00196 150 4XX 0.00000 -0.00001 0.00015 -0.00040 -0.00013 151 4YY 0.00000 -0.00016 0.00282 0.00333 0.00188 152 4ZZ -0.00001 0.00000 -0.00022 -0.00025 -0.00030 153 4XY 0.00000 -0.00013 0.00151 0.00008 0.00119 154 4XZ 0.00000 0.00000 0.00003 -0.00002 -0.00003 155 4YZ 0.00000 -0.00001 0.00013 0.00010 -0.00003 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00001 0.00000 -0.00017 -0.00050 -0.00005 158 2PX 0.00003 0.00000 -0.00052 -0.00057 -0.00033 159 2PY 0.00000 0.00000 -0.00020 -0.00023 -0.00001 160 2PZ 0.00005 0.00000 0.00001 -0.00040 -0.00024 161 3S -0.00029 0.00007 -0.00077 -0.00349 0.00049 162 3PX 0.00045 0.00024 -0.00343 -0.00246 -0.00178 163 3PY 0.00014 0.00007 -0.00115 -0.00025 -0.00087 164 3PZ -0.00034 -0.00002 0.00097 -0.00079 -0.00083 165 4XX 0.00000 0.00000 0.00004 0.00014 0.00003 166 4YY 0.00000 0.00000 -0.00001 -0.00003 0.00000 167 4ZZ 0.00000 0.00000 0.00001 0.00003 0.00001 168 4XY 0.00000 0.00000 0.00002 0.00007 0.00000 169 4XZ 0.00000 0.00000 0.00001 0.00008 -0.00001 170 4YZ 0.00000 0.00000 0.00002 0.00005 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S -0.00010 0.00000 0.00019 0.00031 0.00014 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 -0.00017 -0.00050 -0.00005 175 2PX 0.00000 0.00000 -0.00052 -0.00057 -0.00033 176 2PY 0.00000 0.00000 -0.00020 -0.00023 -0.00001 177 2PZ -0.00001 0.00000 0.00001 -0.00040 -0.00024 178 3S 0.00012 0.00007 -0.00077 -0.00349 0.00049 179 3PX -0.00010 0.00024 -0.00343 -0.00246 -0.00178 180 3PY 0.00017 0.00007 -0.00115 -0.00024 -0.00087 181 3PZ 0.00006 -0.00002 0.00097 -0.00079 -0.00083 182 4XX 0.00000 0.00000 0.00004 0.00014 0.00003 183 4YY 0.00000 0.00000 -0.00001 -0.00003 0.00000 184 4ZZ 0.00000 0.00000 0.00001 0.00003 0.00001 185 4XY 0.00000 0.00000 0.00002 0.00007 0.00000 186 4XZ 0.00000 0.00000 0.00001 0.00008 -0.00001 187 4YZ 0.00000 0.00000 0.00002 0.00005 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00001 0.00000 0.00019 0.00031 0.00014 111 112 113 114 115 111 2PZ 0.46075 112 3S 0.00000 0.23163 113 3PX 0.00000 0.00000 0.05548 114 3PY 0.00000 0.00000 0.00000 0.02777 115 3PZ 0.09176 0.00000 0.00000 0.00000 0.06559 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 -0.00789 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00298 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.03571 0.04237 0.02811 0.00000 0.01374 123 2S 0.02494 0.02202 0.01755 0.00000 0.00991 124 17 H 1S 0.09809 0.03952 0.00465 0.00000 0.04426 125 2S 0.05858 0.02206 0.00353 0.00000 0.03578 126 18 O 1S -0.00003 0.00108 0.00011 -0.00016 0.00004 127 2S 0.00060 -0.01635 -0.00140 0.00079 -0.00043 128 2PX 0.00094 0.00313 -0.00042 0.00863 0.00130 129 2PY 0.00264 0.01024 0.00692 0.00069 0.00105 130 2PZ -0.00034 0.00013 0.00126 0.00080 0.00483 131 3S 0.00095 -0.06101 -0.00428 -0.00380 -0.00150 132 3PX 0.00034 0.00328 -0.00003 0.01217 0.00206 133 3PY 0.00329 0.02318 0.01058 -0.00008 0.00148 134 3PZ -0.00369 -0.00068 0.00206 0.00063 0.01139 135 4XX 0.00004 0.00066 -0.00054 0.00009 -0.00001 136 4YY 0.00040 0.00293 0.00137 0.00025 0.00022 137 4ZZ 0.00005 -0.00014 -0.00020 -0.00002 -0.00005 138 4XY 0.00022 0.00051 0.00003 0.00008 0.00007 139 4XZ 0.00046 -0.00001 0.00001 -0.00003 0.00021 140 4YZ 0.00064 0.00005 0.00004 0.00001 0.00047 141 19 O 1S -0.00003 0.00108 0.00011 -0.00016 0.00004 142 2S 0.00060 -0.01635 -0.00140 0.00079 -0.00043 143 2PX 0.00094 0.00313 -0.00042 0.00863 0.00130 144 2PY 0.00264 0.01024 0.00692 0.00069 0.00104 145 2PZ -0.00034 0.00013 0.00126 0.00080 0.00483 146 3S 0.00095 -0.06101 -0.00428 -0.00380 -0.00150 147 3PX 0.00034 0.00328 -0.00003 0.01217 0.00206 148 3PY 0.00329 0.02318 0.01059 -0.00008 0.00148 149 3PZ -0.00369 -0.00068 0.00206 0.00063 0.01139 150 4XX 0.00004 0.00066 -0.00054 0.00009 -0.00001 151 4YY 0.00040 0.00293 0.00137 0.00025 0.00022 152 4ZZ 0.00005 -0.00014 -0.00020 -0.00002 -0.00005 153 4XY 0.00022 0.00051 0.00003 0.00008 0.00007 154 4XZ 0.00046 -0.00001 0.00001 -0.00003 0.00021 155 4YZ 0.00064 0.00005 0.00004 0.00001 0.00047 156 20 C 1S 0.00000 0.00010 0.00029 0.00003 0.00009 157 2S -0.00019 -0.00108 -0.00351 -0.00050 -0.00101 158 2PX -0.00046 -0.00375 0.00031 -0.00201 -0.00139 159 2PY -0.00005 -0.00142 -0.00101 -0.00009 -0.00016 160 2PZ 0.00001 -0.00004 -0.00346 -0.00105 0.00004 161 3S -0.00159 0.00114 -0.00871 0.00058 -0.00128 162 3PX -0.00220 -0.00718 0.00157 -0.00176 -0.00325 163 3PY 0.00017 -0.00271 0.00029 0.00005 -0.00026 164 3PZ 0.00003 0.00295 -0.00415 -0.00046 -0.00045 165 4XX 0.00005 0.00005 0.00006 -0.00002 0.00043 166 4YY -0.00001 -0.00010 -0.00021 0.00003 -0.00006 167 4ZZ 0.00001 0.00006 0.00050 -0.00001 -0.00011 168 4XY 0.00002 0.00006 0.00013 -0.00008 0.00001 169 4XZ 0.00002 -0.00004 0.00005 -0.00009 0.00000 170 4YZ 0.00001 0.00007 0.00004 -0.00004 0.00000 171 21 H 1S 0.00000 0.00014 0.00027 0.00014 -0.00003 172 2S 0.00020 0.00130 0.00224 0.00069 -0.00005 173 22 C 1S 0.00000 0.00010 0.00029 0.00003 0.00009 174 2S -0.00019 -0.00108 -0.00351 -0.00050 -0.00101 175 2PX -0.00046 -0.00375 0.00031 -0.00201 -0.00139 176 2PY -0.00005 -0.00142 -0.00101 -0.00009 -0.00016 177 2PZ 0.00001 -0.00004 -0.00346 -0.00105 0.00004 178 3S -0.00159 0.00114 -0.00871 0.00058 -0.00128 179 3PX -0.00220 -0.00718 0.00157 -0.00176 -0.00325 180 3PY 0.00017 -0.00271 0.00029 0.00005 -0.00026 181 3PZ 0.00003 0.00296 -0.00415 -0.00046 -0.00045 182 4XX 0.00005 0.00005 0.00006 -0.00002 0.00043 183 4YY -0.00001 -0.00010 -0.00021 0.00003 -0.00006 184 4ZZ 0.00001 0.00006 0.00050 -0.00001 -0.00011 185 4XY 0.00002 0.00006 0.00013 -0.00008 0.00001 186 4XZ 0.00002 -0.00004 0.00005 -0.00009 0.00000 187 4YZ 0.00001 0.00007 0.00004 -0.00004 0.00000 188 23 H 1S 0.00000 0.00014 0.00027 0.00014 -0.00003 189 2S 0.00020 0.00130 0.00224 0.00069 -0.00005 116 117 118 119 120 116 4XX 0.00243 117 4YY -0.00038 0.00355 118 4ZZ -0.00021 -0.00054 0.00259 119 4XY 0.00000 0.00000 0.00000 0.00351 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00234 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00399 -0.00149 -0.00043 0.00000 0.00467 123 2S 0.00633 -0.00355 -0.00222 0.00000 0.00131 124 17 H 1S -0.00138 -0.00137 0.00798 0.00000 0.00139 125 2S -0.00403 -0.00220 0.00714 0.00000 0.00042 126 18 O 1S 0.00001 -0.00008 0.00000 -0.00009 0.00000 127 2S -0.00014 0.00203 -0.00023 0.00192 0.00007 128 2PX -0.00045 0.00293 -0.00012 0.00030 0.00014 129 2PY 0.00103 -0.00052 -0.00029 0.00429 0.00043 130 2PZ 0.00029 0.00022 0.00016 0.00062 0.00060 131 3S -0.00103 0.00608 -0.00190 0.00162 -0.00005 132 3PX -0.00174 0.00421 -0.00015 0.00001 -0.00003 133 3PY 0.00219 -0.00090 -0.00117 0.00175 0.00027 134 3PZ 0.00082 0.00017 -0.00027 0.00038 0.00127 135 4XX 0.00001 -0.00014 0.00002 0.00000 -0.00001 136 4YY 0.00016 -0.00006 -0.00006 0.00028 0.00007 137 4ZZ -0.00004 -0.00004 0.00004 -0.00007 -0.00001 138 4XY -0.00006 0.00019 -0.00002 0.00001 0.00000 139 4XZ 0.00000 -0.00003 -0.00001 0.00001 -0.00001 140 4YZ 0.00000 0.00002 0.00001 0.00001 0.00007 141 19 O 1S 0.00001 -0.00008 0.00000 -0.00009 0.00000 142 2S -0.00014 0.00203 -0.00023 0.00192 0.00007 143 2PX -0.00045 0.00292 -0.00012 0.00030 0.00014 144 2PY 0.00103 -0.00052 -0.00029 0.00429 0.00043 145 2PZ 0.00029 0.00022 0.00016 0.00062 0.00060 146 3S -0.00103 0.00608 -0.00190 0.00162 -0.00005 147 3PX -0.00174 0.00421 -0.00015 0.00001 -0.00003 148 3PY 0.00219 -0.00090 -0.00117 0.00175 0.00027 149 3PZ 0.00082 0.00017 -0.00027 0.00038 0.00127 150 4XX 0.00001 -0.00014 0.00002 0.00000 -0.00001 151 4YY 0.00016 -0.00006 -0.00006 0.00028 0.00007 152 4ZZ -0.00004 -0.00004 0.00004 -0.00007 -0.00001 153 4XY -0.00006 0.00019 -0.00002 0.00001 0.00000 154 4XZ 0.00000 -0.00003 -0.00001 0.00001 -0.00001 155 4YZ 0.00000 0.00002 0.00001 0.00001 0.00007 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00003 -0.00002 0.00002 0.00001 0.00002 158 2PX 0.00016 -0.00007 0.00010 0.00001 0.00013 159 2PY -0.00002 0.00000 -0.00001 0.00000 0.00001 160 2PZ 0.00008 -0.00003 0.00001 0.00002 0.00003 161 3S -0.00025 -0.00017 0.00033 0.00002 0.00006 162 3PX 0.00049 -0.00061 0.00059 -0.00015 0.00008 163 3PY 0.00008 0.00004 -0.00007 -0.00008 -0.00003 164 3PZ 0.00008 -0.00019 0.00004 -0.00007 0.00001 165 4XX -0.00001 0.00000 0.00000 0.00000 0.00002 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00002 0.00000 0.00000 0.00001 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00003 0.00000 -0.00003 0.00000 -0.00002 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00003 -0.00002 0.00002 0.00001 0.00002 175 2PX 0.00016 -0.00007 0.00010 0.00001 0.00013 176 2PY -0.00002 0.00000 -0.00001 0.00000 0.00001 177 2PZ 0.00008 -0.00003 0.00001 0.00002 0.00003 178 3S -0.00025 -0.00017 0.00033 0.00002 0.00006 179 3PX 0.00049 -0.00061 0.00059 -0.00015 0.00008 180 3PY 0.00008 0.00004 -0.00007 -0.00008 -0.00003 181 3PZ 0.00008 -0.00019 0.00004 -0.00007 0.00001 182 4XX -0.00001 0.00000 0.00000 0.00000 0.00002 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00002 0.00000 0.00000 0.00001 0.00000 187 4YZ 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 0.00003 0.00000 -0.00003 0.00000 -0.00002 121 122 123 124 125 121 4YZ 0.00183 122 16 H 1S 0.00000 0.22402 123 2S 0.00000 0.12519 0.21159 124 17 H 1S 0.00000 -0.00071 -0.01251 0.22384 125 2S 0.00000 -0.01130 -0.04312 0.11187 0.15544 126 18 O 1S -0.00001 0.00000 0.00001 0.00000 0.00008 127 2S 0.00020 -0.00004 -0.00042 -0.00006 -0.00110 128 2PX 0.00065 -0.00022 -0.00591 0.00000 0.00071 129 2PY 0.00050 -0.00003 -0.00110 -0.00004 -0.00113 130 2PZ 0.00100 -0.00004 -0.00126 -0.00019 -0.00457 131 3S 0.00003 -0.00132 0.00072 -0.00220 -0.00660 132 3PX 0.00046 -0.00548 -0.02470 0.00066 0.00501 133 3PY 0.00018 -0.00051 -0.00360 -0.00044 -0.00346 134 3PZ 0.00210 -0.00094 -0.00544 -0.00420 -0.01725 135 4XX -0.00002 0.00008 0.00050 0.00001 -0.00005 136 4YY 0.00003 0.00000 -0.00032 0.00000 -0.00021 137 4ZZ -0.00001 -0.00001 -0.00031 0.00005 0.00068 138 4XY 0.00005 0.00002 -0.00016 0.00001 0.00002 139 4XZ 0.00000 0.00001 0.00003 0.00006 0.00016 140 4YZ 0.00011 0.00000 -0.00002 0.00003 -0.00006 141 19 O 1S -0.00001 0.00000 0.00001 0.00000 0.00008 142 2S 0.00020 -0.00004 -0.00042 -0.00006 -0.00110 143 2PX 0.00065 -0.00022 -0.00591 0.00000 0.00071 144 2PY 0.00050 -0.00003 -0.00110 -0.00004 -0.00113 145 2PZ 0.00100 -0.00004 -0.00126 -0.00019 -0.00457 146 3S 0.00003 -0.00132 0.00072 -0.00220 -0.00661 147 3PX 0.00046 -0.00548 -0.02470 0.00066 0.00501 148 3PY 0.00018 -0.00051 -0.00359 -0.00045 -0.00347 149 3PZ 0.00210 -0.00094 -0.00544 -0.00420 -0.01724 150 4XX -0.00002 0.00008 0.00050 0.00001 -0.00005 151 4YY 0.00003 0.00000 -0.00032 0.00000 -0.00021 152 4ZZ -0.00001 -0.00001 -0.00031 0.00005 0.00068 153 4XY 0.00005 0.00002 -0.00016 0.00001 0.00002 154 4XZ 0.00000 0.00001 0.00003 0.00006 0.00016 155 4YZ 0.00011 0.00000 -0.00002 0.00003 -0.00005 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 157 2S 0.00000 0.00000 -0.00004 0.00000 0.00018 158 2PX 0.00006 0.00000 0.00100 0.00000 0.00049 159 2PY 0.00000 0.00000 0.00005 0.00000 0.00002 160 2PZ 0.00000 0.00000 -0.00012 0.00000 0.00017 161 3S 0.00002 -0.00005 -0.00222 0.00021 0.00178 162 3PX 0.00010 0.00032 0.00603 0.00022 0.00190 163 3PY -0.00002 0.00004 0.00084 -0.00007 -0.00023 164 3PZ 0.00000 0.00001 -0.00068 0.00011 0.00034 165 4XX 0.00001 0.00000 -0.00023 0.00000 0.00004 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 167 4ZZ 0.00000 0.00000 0.00009 0.00000 -0.00007 168 4XY 0.00000 0.00000 0.00002 0.00000 -0.00001 169 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00002 170 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00002 0.00000 -0.00001 172 2S -0.00001 0.00002 0.00069 -0.00001 -0.00030 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 174 2S 0.00000 0.00000 -0.00004 0.00000 0.00018 175 2PX 0.00006 0.00000 0.00100 0.00000 0.00049 176 2PY 0.00000 0.00000 0.00005 0.00000 0.00002 177 2PZ 0.00000 0.00000 -0.00012 0.00000 0.00017 178 3S 0.00002 -0.00005 -0.00222 0.00021 0.00178 179 3PX 0.00010 0.00032 0.00603 0.00022 0.00190 180 3PY -0.00002 0.00003 0.00084 -0.00007 -0.00023 181 3PZ 0.00000 0.00001 -0.00068 0.00011 0.00034 182 4XX 0.00001 0.00000 -0.00023 0.00000 0.00004 183 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 184 4ZZ 0.00000 0.00000 0.00009 0.00000 -0.00007 185 4XY 0.00000 0.00000 0.00002 0.00000 -0.00001 186 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00002 187 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00002 0.00000 -0.00001 189 2S -0.00001 0.00002 0.00069 -0.00001 -0.00030 126 127 128 129 130 126 18 O 1S 2.07561 127 2S -0.04155 0.50274 128 2PX 0.00000 0.00000 0.61890 129 2PY 0.00000 0.00000 0.00000 0.66751 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.74390 131 3S -0.04121 0.45390 0.00000 0.00000 0.00000 132 3PX 0.00000 0.00000 0.18660 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.21362 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.24768 135 4XX -0.00054 -0.00044 0.00000 0.00000 0.00000 136 4YY -0.00042 -0.00460 0.00000 0.00000 0.00000 137 4ZZ -0.00043 -0.00427 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 -0.00001 0.00000 -0.00010 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00001 0.00034 0.00000 -0.00120 0.00000 147 3PX 0.00000 0.00000 0.00018 0.00000 0.00000 148 3PY 0.00003 -0.00069 0.00000 -0.00639 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00002 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00003 -0.00004 -0.00017 0.00001 158 2PX 0.00000 -0.00003 0.00007 -0.00008 -0.00008 159 2PY 0.00000 -0.00007 -0.00016 -0.00034 -0.00013 160 2PZ 0.00000 -0.00003 -0.00005 -0.00005 0.00003 161 3S -0.00013 0.00200 -0.00074 -0.00427 0.00027 162 3PX 0.00000 0.00009 0.00019 0.00105 -0.00124 163 3PY -0.00014 0.00147 -0.00020 -0.00423 -0.00151 164 3PZ -0.00001 0.00034 -0.00007 0.00087 -0.00029 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00001 0.00002 0.00001 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00001 0.00001 0.00001 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00002 0.00009 0.00014 -0.00001 173 22 C 1S 0.00000 -0.00002 -0.00023 -0.00005 -0.00013 174 2S -0.00007 0.00123 0.01163 0.00233 0.00563 175 2PX -0.00042 0.00793 0.01476 0.00492 0.02017 176 2PY -0.00007 0.00179 0.00636 -0.00073 0.00360 177 2PZ -0.00030 0.00540 0.01937 0.00370 0.00309 178 3S 0.00133 -0.02020 0.00349 0.00289 0.00684 179 3PX 0.00029 -0.00428 0.00051 -0.00129 0.00776 180 3PY -0.00027 0.00287 0.00069 0.00461 0.00155 181 3PZ 0.00044 -0.00588 0.00347 0.00029 -0.00120 182 4XX -0.00004 0.00111 -0.00088 0.00079 0.00394 183 4YY 0.00000 -0.00019 -0.00052 0.00017 -0.00025 184 4ZZ -0.00001 0.00021 0.00162 0.00032 -0.00069 185 4XY -0.00005 0.00087 0.00035 0.00028 0.00138 186 4XZ -0.00009 0.00166 0.00279 0.00123 0.00027 187 4YZ -0.00003 0.00057 0.00102 0.00016 0.00003 188 23 H 1S 0.00000 -0.00005 -0.00002 -0.00001 -0.00014 189 2S 0.00013 -0.00188 -0.00014 -0.00015 -0.00395 131 132 133 134 135 131 3S 0.76069 132 3PX 0.00000 0.23553 133 3PY 0.00000 0.00000 0.27450 134 3PZ 0.00000 0.00000 0.00000 0.33564 135 4XX -0.00047 0.00000 0.00000 0.00000 0.00074 136 4YY -0.01246 0.00000 0.00000 0.00000 -0.00009 137 4ZZ -0.00755 0.00000 0.00000 0.00000 0.00001 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S -0.00001 0.00000 0.00003 0.00000 0.00000 142 2S 0.00034 0.00000 -0.00069 0.00000 0.00000 143 2PX 0.00000 0.00018 0.00000 0.00000 0.00000 144 2PY -0.00120 0.00000 -0.00639 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 -0.00009 0.00000 146 3S 0.00559 0.00000 -0.00581 0.00000 0.00000 147 3PX 0.00000 0.00197 0.00000 0.00000 0.00000 148 3PY -0.00581 0.00000 -0.02512 0.00000 -0.00010 149 3PZ 0.00000 0.00000 0.00000 -0.00046 0.00000 150 4XX 0.00000 0.00000 -0.00010 0.00000 0.00000 151 4YY -0.00029 0.00000 0.00006 0.00000 0.00000 152 4ZZ 0.00001 0.00000 -0.00002 0.00000 0.00000 153 4XY 0.00000 0.00004 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 156 20 C 1S -0.00001 0.00003 0.00012 -0.00001 0.00000 157 2S -0.00011 -0.00090 -0.00335 0.00029 0.00000 158 2PX -0.00115 0.00052 -0.00153 -0.00155 -0.00001 159 2PY 0.00120 -0.00165 -0.00361 -0.00159 -0.00004 160 2PZ -0.00084 -0.00102 -0.00042 -0.00018 0.00002 161 3S 0.01262 -0.00357 -0.01640 0.00197 0.00004 162 3PX -0.00128 -0.00142 0.00199 -0.00483 -0.00009 163 3PY 0.00962 0.00009 -0.01059 -0.00484 -0.00019 164 3PZ -0.00038 -0.00098 0.00302 -0.00248 0.00016 165 4XX -0.00004 -0.00006 -0.00001 0.00005 0.00000 166 4YY 0.00013 0.00010 0.00038 0.00007 0.00000 167 4ZZ -0.00001 0.00010 -0.00004 -0.00003 0.00000 168 4XY -0.00002 0.00006 0.00008 0.00006 0.00000 169 4XZ -0.00004 0.00000 -0.00004 0.00000 0.00000 170 4YZ 0.00002 0.00008 0.00013 -0.00001 0.00000 171 21 H 1S 0.00001 0.00002 0.00003 0.00001 0.00000 172 2S -0.00003 0.00085 0.00113 -0.00016 0.00000 173 22 C 1S 0.00037 -0.00205 -0.00079 -0.00126 -0.00006 174 2S -0.00405 0.02126 0.00710 0.01050 0.00082 175 2PX 0.00778 0.00872 0.00656 0.02146 -0.00105 176 2PY -0.00266 0.00721 -0.00457 0.00438 0.00079 177 2PZ 0.00959 0.01956 0.00651 -0.00174 0.00109 178 3S -0.06295 0.00095 0.00839 0.01609 0.00153 179 3PX -0.01156 -0.00193 -0.00310 0.00886 -0.00127 180 3PY 0.00244 -0.00011 0.01104 0.00298 0.00052 181 3PZ -0.01075 0.00196 0.00115 -0.00697 0.00103 182 4XX 0.00123 -0.00176 0.00111 0.00637 -0.00004 183 4YY -0.00005 -0.00162 -0.00053 -0.00071 -0.00001 184 4ZZ 0.00061 0.00391 0.00066 -0.00229 0.00005 185 4XY 0.00101 -0.00001 0.00077 0.00089 0.00002 186 4XZ 0.00119 0.00080 0.00085 -0.00001 0.00001 187 4YZ 0.00077 0.00057 0.00048 0.00000 -0.00002 188 23 H 1S -0.00231 0.00014 -0.00014 -0.00334 0.00002 189 2S -0.01051 0.00252 -0.00045 -0.01531 0.00006 136 137 138 139 140 136 4YY 0.00293 137 4ZZ -0.00010 0.00115 138 4XY 0.00000 0.00000 0.00154 139 4XZ 0.00000 0.00000 0.00000 0.00055 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00156 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00029 0.00001 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00004 0.00000 0.00000 148 3PY 0.00006 -0.00002 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00003 0.00000 0.00002 0.00000 0.00001 158 2PX -0.00001 0.00002 0.00002 0.00000 0.00001 159 2PY -0.00006 -0.00002 0.00012 0.00001 0.00006 160 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 161 3S -0.00062 -0.00011 0.00000 0.00000 -0.00001 162 3PX 0.00005 0.00011 0.00001 0.00000 0.00000 163 3PY -0.00056 -0.00017 0.00010 -0.00002 -0.00001 164 3PZ 0.00015 -0.00006 0.00000 -0.00001 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00001 0.00000 0.00001 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00001 0.00000 0.00000 0.00000 0.00001 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00002 0.00000 0.00000 0.00000 0.00000 173 22 C 1S -0.00001 -0.00002 -0.00007 -0.00016 -0.00005 174 2S 0.00013 0.00024 0.00081 0.00148 0.00045 175 2PX 0.00047 0.00134 0.00074 0.00068 0.00134 176 2PY 0.00000 0.00049 0.00022 0.00040 0.00014 177 2PZ 0.00044 -0.00045 0.00104 0.00008 0.00010 178 3S 0.00058 0.00101 0.00017 0.00042 0.00017 179 3PX -0.00036 0.00207 0.00001 0.00000 0.00020 180 3PY -0.00023 0.00016 0.00020 0.00004 0.00012 181 3PZ 0.00029 -0.00055 0.00006 0.00005 0.00001 182 4XX 0.00008 0.00009 -0.00006 -0.00001 0.00018 183 4YY -0.00004 0.00000 0.00000 -0.00003 0.00000 184 4ZZ 0.00003 -0.00003 0.00004 0.00000 -0.00003 185 4XY 0.00002 0.00002 0.00000 0.00003 -0.00002 186 4XZ 0.00010 -0.00002 0.00011 0.00007 0.00002 187 4YZ 0.00001 -0.00001 -0.00003 0.00000 0.00000 188 23 H 1S 0.00000 0.00005 0.00001 0.00005 0.00001 189 2S 0.00015 0.00026 0.00002 0.00006 0.00004 141 142 143 144 145 141 19 O 1S 2.07561 142 2S -0.04155 0.50274 143 2PX 0.00000 0.00000 0.61890 144 2PY 0.00000 0.00000 0.00000 0.66751 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.74388 146 3S -0.04121 0.45392 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.18661 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.21363 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.24767 150 4XX -0.00054 -0.00044 0.00000 0.00000 0.00000 151 4YY -0.00042 -0.00460 0.00000 0.00000 0.00000 152 4ZZ -0.00043 -0.00427 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00000 -0.00002 -0.00023 -0.00005 -0.00013 157 2S -0.00007 0.00123 0.01163 0.00233 0.00564 158 2PX -0.00042 0.00793 0.01475 0.00492 0.02017 159 2PY -0.00007 0.00179 0.00636 -0.00073 0.00360 160 2PZ -0.00030 0.00540 0.01937 0.00370 0.00309 161 3S 0.00133 -0.02021 0.00349 0.00289 0.00685 162 3PX 0.00029 -0.00428 0.00051 -0.00129 0.00777 163 3PY -0.00027 0.00287 0.00069 0.00461 0.00155 164 3PZ 0.00045 -0.00588 0.00347 0.00029 -0.00120 165 4XX -0.00004 0.00111 -0.00088 0.00079 0.00394 166 4YY 0.00000 -0.00019 -0.00052 0.00017 -0.00025 167 4ZZ -0.00001 0.00021 0.00162 0.00032 -0.00069 168 4XY -0.00005 0.00087 0.00035 0.00028 0.00138 169 4XZ -0.00009 0.00166 0.00279 0.00123 0.00027 170 4YZ -0.00003 0.00057 0.00102 0.00016 0.00003 171 21 H 1S 0.00000 -0.00005 -0.00002 -0.00001 -0.00014 172 2S 0.00013 -0.00188 -0.00014 -0.00015 -0.00395 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 -0.00003 -0.00004 -0.00017 0.00001 175 2PX 0.00000 -0.00003 0.00007 -0.00008 -0.00008 176 2PY 0.00000 -0.00007 -0.00016 -0.00034 -0.00013 177 2PZ 0.00000 -0.00003 -0.00005 -0.00005 0.00003 178 3S -0.00013 0.00200 -0.00074 -0.00427 0.00027 179 3PX 0.00000 0.00009 0.00019 0.00105 -0.00124 180 3PY -0.00014 0.00147 -0.00020 -0.00423 -0.00151 181 3PZ -0.00001 0.00034 -0.00007 0.00087 -0.00029 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00001 0.00002 0.00001 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00001 0.00001 0.00001 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00002 0.00009 0.00014 -0.00001 146 147 148 149 150 146 3S 0.76074 147 3PX 0.00000 0.23555 148 3PY 0.00000 0.00000 0.27451 149 3PZ 0.00000 0.00000 0.00000 0.33562 150 4XX -0.00047 0.00000 0.00000 0.00000 0.00074 151 4YY -0.01246 0.00000 0.00000 0.00000 -0.00009 152 4ZZ -0.00755 0.00000 0.00000 0.00000 0.00001 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 C 1S 0.00037 -0.00205 -0.00079 -0.00126 -0.00006 157 2S -0.00406 0.02126 0.00710 0.01050 0.00082 158 2PX 0.00778 0.00871 0.00656 0.02146 -0.00105 159 2PY -0.00266 0.00721 -0.00457 0.00438 0.00079 160 2PZ 0.00958 0.01956 0.00651 -0.00174 0.00109 161 3S -0.06296 0.00095 0.00839 0.01610 0.00153 162 3PX -0.01156 -0.00193 -0.00310 0.00886 -0.00127 163 3PY 0.00244 -0.00011 0.01105 0.00298 0.00052 164 3PZ -0.01076 0.00196 0.00115 -0.00697 0.00103 165 4XX 0.00123 -0.00176 0.00111 0.00637 -0.00004 166 4YY -0.00005 -0.00162 -0.00053 -0.00071 -0.00001 167 4ZZ 0.00061 0.00391 0.00066 -0.00229 0.00005 168 4XY 0.00101 -0.00001 0.00077 0.00089 0.00002 169 4XZ 0.00119 0.00080 0.00085 -0.00001 0.00001 170 4YZ 0.00077 0.00057 0.00048 0.00000 -0.00002 171 21 H 1S -0.00231 0.00014 -0.00014 -0.00334 0.00002 172 2S -0.01050 0.00253 -0.00045 -0.01532 0.00006 173 22 C 1S -0.00001 0.00003 0.00012 -0.00001 0.00000 174 2S -0.00011 -0.00090 -0.00335 0.00029 0.00000 175 2PX -0.00115 0.00052 -0.00153 -0.00155 -0.00001 176 2PY 0.00120 -0.00165 -0.00361 -0.00159 -0.00004 177 2PZ -0.00084 -0.00102 -0.00042 -0.00018 0.00002 178 3S 0.01262 -0.00356 -0.01641 0.00197 0.00004 179 3PX -0.00127 -0.00142 0.00199 -0.00483 -0.00009 180 3PY 0.00962 0.00009 -0.01059 -0.00484 -0.00019 181 3PZ -0.00039 -0.00098 0.00303 -0.00247 0.00016 182 4XX -0.00004 -0.00006 -0.00001 0.00005 0.00000 183 4YY 0.00013 0.00010 0.00038 0.00007 0.00000 184 4ZZ -0.00001 0.00010 -0.00004 -0.00003 0.00000 185 4XY -0.00002 0.00006 0.00008 0.00006 0.00000 186 4XZ -0.00004 0.00000 -0.00004 0.00000 0.00000 187 4YZ 0.00002 0.00008 0.00013 -0.00001 0.00000 188 23 H 1S 0.00001 0.00002 0.00003 0.00001 0.00000 189 2S -0.00002 0.00085 0.00113 -0.00016 0.00000 151 152 153 154 155 151 4YY 0.00293 152 4ZZ -0.00010 0.00115 153 4XY 0.00000 0.00000 0.00154 154 4XZ 0.00000 0.00000 0.00000 0.00055 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00156 156 20 C 1S -0.00001 -0.00002 -0.00007 -0.00016 -0.00005 157 2S 0.00013 0.00024 0.00081 0.00148 0.00045 158 2PX 0.00047 0.00134 0.00074 0.00068 0.00134 159 2PY 0.00000 0.00049 0.00022 0.00040 0.00014 160 2PZ 0.00044 -0.00045 0.00104 0.00008 0.00010 161 3S 0.00058 0.00101 0.00017 0.00042 0.00017 162 3PX -0.00036 0.00207 0.00001 0.00000 0.00020 163 3PY -0.00023 0.00016 0.00020 0.00004 0.00012 164 3PZ 0.00029 -0.00055 0.00006 0.00005 0.00001 165 4XX 0.00008 0.00009 -0.00006 -0.00001 0.00018 166 4YY -0.00004 0.00000 0.00000 -0.00003 0.00000 167 4ZZ 0.00003 -0.00003 0.00004 0.00000 -0.00003 168 4XY 0.00002 0.00002 0.00000 0.00003 -0.00002 169 4XZ 0.00010 -0.00002 0.00011 0.00007 0.00002 170 4YZ 0.00001 -0.00001 -0.00003 0.00000 0.00000 171 21 H 1S 0.00000 0.00005 0.00001 0.00005 0.00001 172 2S 0.00015 0.00026 0.00002 0.00006 0.00004 173 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S -0.00003 0.00000 0.00002 0.00000 0.00001 175 2PX -0.00001 0.00002 0.00002 0.00000 0.00001 176 2PY -0.00006 -0.00002 0.00012 0.00001 0.00006 177 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 178 3S -0.00062 -0.00011 0.00000 0.00000 -0.00001 179 3PX 0.00005 0.00011 0.00001 0.00000 0.00000 180 3PY -0.00056 -0.00017 0.00010 -0.00002 -0.00001 181 3PZ 0.00015 -0.00006 0.00000 -0.00001 0.00000 182 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 183 4YY 0.00000 0.00000 0.00001 0.00000 0.00001 184 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XY 0.00001 0.00000 0.00000 0.00000 0.00001 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 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 0.00002 0.00000 0.00000 0.00000 0.00000 156 157 158 159 160 156 20 C 1S 2.05261 157 2S -0.01388 0.33256 158 2PX 0.00000 0.00000 0.35372 159 2PY 0.00000 0.00000 0.00000 0.42804 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.37249 161 3S -0.03169 0.22154 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.10358 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.06761 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.08660 165 4XX -0.00098 -0.00823 0.00000 0.00000 0.00000 166 4YY -0.00136 -0.00089 0.00000 0.00000 0.00000 167 4ZZ -0.00119 -0.00394 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S -0.00228 0.03690 0.00793 0.03846 0.05133 172 2S -0.00156 0.01878 0.00288 0.02289 0.03191 173 22 C 1S 0.00000 -0.00066 0.00000 -0.00298 0.00000 174 2S -0.00066 0.01406 0.00000 0.04391 0.00000 175 2PX 0.00000 0.00000 0.01689 0.00000 0.00000 176 2PY -0.00298 0.04390 0.00000 0.10306 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.01345 178 3S 0.00022 0.00850 0.00000 0.03420 0.00000 179 3PX 0.00000 0.00000 0.02495 0.00000 0.00000 180 3PY -0.00027 0.01059 0.00000 0.01765 0.00000 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.02001 182 4XX 0.00000 -0.00058 0.00000 -0.00161 0.00000 183 4YY -0.00028 0.00372 0.00000 0.00305 0.00000 184 4ZZ 0.00000 -0.00072 0.00000 -0.00139 0.00000 185 4XY 0.00000 0.00000 0.00216 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00225 188 23 H 1S 0.00000 -0.00021 -0.00002 -0.00048 0.00001 189 2S 0.00025 -0.00404 -0.00034 -0.00663 -0.00022 161 162 163 164 165 161 3S 0.29975 162 3PX 0.00000 0.12476 163 3PY 0.00000 0.00000 0.05431 164 3PZ 0.00000 0.00000 0.00000 0.08171 165 4XX -0.00569 0.00000 0.00000 0.00000 0.00257 166 4YY -0.00013 0.00000 0.00000 0.00000 -0.00022 167 4ZZ -0.00315 0.00000 0.00000 0.00000 -0.00017 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.05109 0.00330 0.01136 0.02349 -0.00138 172 2S 0.03020 -0.00079 0.00771 0.02377 -0.00261 173 22 C 1S 0.00022 0.00000 -0.00027 0.00000 0.00000 174 2S 0.00850 0.00000 0.01059 0.00000 -0.00058 175 2PX 0.00000 0.02495 0.00000 0.00000 0.00000 176 2PY 0.03420 0.00000 0.01765 0.00000 -0.00161 177 2PZ 0.00000 0.00000 0.00000 0.02000 0.00000 178 3S -0.02067 0.00000 -0.00416 0.00000 -0.00086 179 3PX 0.00000 0.03517 0.00000 0.00000 0.00000 180 3PY -0.00416 0.00000 0.00160 0.00000 -0.00173 181 3PZ 0.00000 0.00000 0.00000 0.02758 0.00000 182 4XX -0.00086 0.00000 -0.00173 0.00000 0.00004 183 4YY 0.00373 0.00000 0.00134 0.00000 -0.00004 184 4ZZ -0.00221 0.00000 -0.00081 0.00000 0.00000 185 4XY 0.00000 0.00129 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00098 0.00000 188 23 H 1S -0.00438 -0.00015 -0.00396 0.00001 0.00000 189 2S -0.01600 -0.00044 -0.00968 0.00022 0.00021 166 167 168 169 170 166 4YY 0.00122 167 4ZZ -0.00012 0.00177 168 4XY 0.00000 0.00000 0.00157 169 4XZ 0.00000 0.00000 0.00000 0.00159 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00181 171 21 H 1S -0.00041 0.00210 0.00064 0.00044 0.00359 172 2S -0.00056 0.00337 0.00014 0.00008 0.00064 173 22 C 1S -0.00028 0.00000 0.00000 0.00000 0.00000 174 2S 0.00372 -0.00072 0.00000 0.00000 0.00000 175 2PX 0.00000 0.00000 0.00216 0.00000 0.00000 176 2PY 0.00305 -0.00139 0.00000 0.00000 0.00000 177 2PZ 0.00000 0.00000 0.00000 0.00000 0.00225 178 3S 0.00373 -0.00221 0.00000 0.00000 0.00000 179 3PX 0.00000 0.00000 0.00129 0.00000 0.00000 180 3PY 0.00134 -0.00081 0.00000 0.00000 0.00000 181 3PZ 0.00000 0.00000 0.00000 0.00000 0.00098 182 4XX -0.00004 0.00000 0.00000 0.00000 0.00000 183 4YY -0.00006 -0.00004 0.00000 0.00000 0.00000 184 4ZZ -0.00004 0.00005 0.00000 0.00000 0.00000 185 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00018 188 23 H 1S 0.00001 0.00001 0.00001 0.00000 0.00004 189 2S -0.00032 0.00033 0.00001 0.00001 0.00022 171 172 173 174 175 171 21 H 1S 0.21512 172 2S 0.10465 0.14254 173 22 C 1S 0.00000 0.00025 2.05261 174 2S -0.00021 -0.00404 -0.01388 0.33257 175 2PX -0.00002 -0.00034 0.00000 0.00000 0.35371 176 2PY -0.00048 -0.00663 0.00000 0.00000 0.00000 177 2PZ 0.00001 -0.00022 0.00000 0.00000 0.00000 178 3S -0.00438 -0.01601 -0.03169 0.22154 0.00000 179 3PX -0.00015 -0.00044 0.00000 0.00000 0.10357 180 3PY -0.00396 -0.00968 0.00000 0.00000 0.00000 181 3PZ 0.00001 0.00021 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00021 -0.00098 -0.00823 0.00000 183 4YY 0.00001 -0.00032 -0.00136 -0.00089 0.00000 184 4ZZ 0.00001 0.00033 -0.00119 -0.00395 0.00000 185 4XY 0.00001 0.00001 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 187 4YZ 0.00004 0.00022 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 -0.00011 -0.00228 0.03690 0.00793 189 2S -0.00011 -0.00002 -0.00156 0.01878 0.00288 176 177 178 179 180 176 2PY 0.42805 177 2PZ 0.00000 0.37249 178 3S 0.00000 0.00000 0.29973 179 3PX 0.00000 0.00000 0.00000 0.12474 180 3PY 0.06761 0.00000 0.00000 0.00000 0.05430 181 3PZ 0.00000 0.08662 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 -0.00569 0.00000 0.00000 183 4YY 0.00000 0.00000 -0.00013 0.00000 0.00000 184 4ZZ 0.00000 0.00000 -0.00315 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.03847 0.05132 0.05109 0.00330 0.01136 189 2S 0.02290 0.03190 0.03020 -0.00080 0.00772 181 182 183 184 185 181 3PZ 0.08174 182 4XX 0.00000 0.00257 183 4YY 0.00000 -0.00022 0.00122 184 4ZZ 0.00000 -0.00017 -0.00012 0.00177 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00157 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.02349 -0.00138 -0.00041 0.00209 0.00064 189 2S 0.02377 -0.00261 -0.00056 0.00337 0.00014 186 187 188 189 186 4XZ 0.00159 187 4YZ 0.00000 0.00181 188 23 H 1S 0.00044 0.00359 0.21512 189 2S 0.00008 0.00064 0.10465 0.14253 Gross orbital populations: 1 1 1 C 1S 1.99262 2 2S 0.70375 3 2PX 0.60226 4 2PY 0.72574 5 2PZ 0.69717 6 3S 0.58678 7 3PX 0.33970 8 3PY 0.24543 9 3PZ 0.24618 10 4XX -0.01606 11 4YY 0.01166 12 4ZZ -0.00554 13 4XY 0.00345 14 4XZ 0.00783 15 4YZ 0.00693 16 2 H 1S 0.53316 17 2S 0.34211 18 3 C 1S 1.99196 19 2S 0.70788 20 2PX 0.60696 21 2PY 0.74878 22 2PZ 0.72129 23 3S 0.49775 24 3PX 0.40281 25 3PY 0.20001 26 3PZ 0.21533 27 4XX -0.01975 28 4YY 0.00166 29 4ZZ 0.00313 30 4XY 0.00646 31 4XZ 0.00532 32 4YZ 0.01200 33 4 C 1S 1.99196 34 2S 0.70788 35 2PX 0.60695 36 2PY 0.74878 37 2PZ 0.72130 38 3S 0.49775 39 3PX 0.40281 40 3PY 0.20003 41 3PZ 0.21531 42 4XX -0.01975 43 4YY 0.00166 44 4ZZ 0.00313 45 4XY 0.00646 46 4XZ 0.00532 47 4YZ 0.01200 48 5 C 1S 1.99262 49 2S 0.70375 50 2PX 0.60224 51 2PY 0.72573 52 2PZ 0.69720 53 3S 0.58678 54 3PX 0.33974 55 3PY 0.24542 56 3PZ 0.24615 57 4XX -0.01607 58 4YY 0.01166 59 4ZZ -0.00554 60 4XY 0.00345 61 4XZ 0.00783 62 4YZ 0.00693 63 6 H 1S 0.53316 64 2S 0.34211 65 7 C 1S 1.99218 66 2S 0.68146 67 2PX 0.70886 68 2PY 0.68425 69 2PZ 0.71024 70 3S 0.58577 71 3PX 0.31162 72 3PY 0.27243 73 3PZ 0.30474 74 4XX 0.00442 75 4YY -0.00230 76 4ZZ 0.00462 77 4XY 0.00713 78 4XZ 0.00536 79 4YZ 0.00752 80 8 H 1S 0.53342 81 2S 0.33923 82 9 H 1S 0.52925 83 2S 0.32172 84 10 C 1S 1.99218 85 2S 0.68146 86 2PX 0.70887 87 2PY 0.68424 88 2PZ 0.71024 89 3S 0.58576 90 3PX 0.31162 91 3PY 0.27242 92 3PZ 0.30475 93 4XX 0.00442 94 4YY -0.00230 95 4ZZ 0.00462 96 4XY 0.00713 97 4XZ 0.00535 98 4YZ 0.00751 99 11 H 1S 0.53342 100 2S 0.33924 101 12 H 1S 0.52925 102 2S 0.32172 103 13 H 1S 0.53326 104 2S 0.34344 105 14 H 1S 0.53326 106 2S 0.34344 107 15 C 1S 1.99194 108 2S 0.71161 109 2PX 0.67628 110 2PY 0.53365 111 2PZ 0.77486 112 3S 0.44897 113 3PX 0.18876 114 3PY 0.10123 115 3PZ 0.28849 116 4XX 0.00761 117 4YY 0.00402 118 4ZZ 0.01050 119 4XY 0.02513 120 4XZ 0.01634 121 4YZ 0.01270 122 16 H 1S 0.54065 123 2S 0.33335 124 17 H 1S 0.54104 125 2S 0.30637 126 18 O 1S 1.99235 127 2S 0.89848 128 2PX 0.90459 129 2PY 0.96626 130 2PZ 1.04404 131 3S 1.01129 132 3PX 0.48629 133 3PY 0.56108 134 3PZ 0.60068 135 4XX 0.00299 136 4YY -0.00142 137 4ZZ -0.00756 138 4XY 0.00877 139 4XZ 0.00462 140 4YZ 0.00583 141 19 O 1S 1.99235 142 2S 0.89849 143 2PX 0.90459 144 2PY 0.96625 145 2PZ 1.04401 146 3S 1.01133 147 3PX 0.48632 148 3PY 0.56111 149 3PZ 0.60067 150 4XX 0.00298 151 4YY -0.00142 152 4ZZ -0.00756 153 4XY 0.00877 154 4XZ 0.00463 155 4YZ 0.00583 156 20 C 1S 1.99220 157 2S 0.70367 158 2PX 0.60645 159 2PY 0.75457 160 2PZ 0.64391 161 3S 0.48908 162 3PX 0.27378 163 3PY 0.17608 164 3PZ 0.24774 165 4XX -0.00674 166 4YY 0.00492 167 4ZZ -0.00146 168 4XY 0.01211 169 4XZ 0.01183 170 4YZ 0.01347 171 21 H 1S 0.52886 172 2S 0.31108 173 22 C 1S 1.99220 174 2S 0.70368 175 2PX 0.60645 176 2PY 0.75457 177 2PZ 0.64390 178 3S 0.48907 179 3PX 0.27375 180 3PY 0.17607 181 3PZ 0.24779 182 4XX -0.00674 183 4YY 0.00492 184 4ZZ -0.00147 185 4XY 0.01211 186 4XZ 0.01183 187 4YZ 0.01347 188 23 H 1S 0.52886 189 2S 0.31107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996742 0.361729 0.567570 -0.040453 -0.023077 0.000197 2 H 0.361729 0.610151 -0.038390 0.007059 0.000197 -0.000003 3 C 0.567570 -0.038390 4.863723 0.513833 -0.040450 0.007059 4 C -0.040453 0.007059 0.513833 4.863722 0.567567 -0.038390 5 C -0.023077 0.000197 -0.040450 0.567567 4.996739 0.361728 6 H 0.000197 -0.000003 0.007059 -0.038390 0.361728 0.610155 7 C 0.371240 -0.053192 -0.024797 -0.030114 -0.035092 0.005215 8 H -0.037705 -0.001213 0.003490 0.000899 0.001630 -0.000165 9 H -0.034294 -0.000541 -0.005808 0.001828 0.002204 -0.000109 10 C -0.035088 0.005215 -0.030119 -0.024795 0.371242 -0.053192 11 H 0.001628 -0.000165 0.000899 0.003489 -0.037712 -0.001210 12 H 0.002206 -0.000109 0.001826 -0.005804 -0.034287 -0.000543 13 H -0.049076 -0.007911 0.366954 -0.050069 0.005862 -0.000146 14 H 0.005863 -0.000146 -0.050068 0.366953 -0.049073 -0.007911 15 C 0.001062 -0.000074 0.002094 0.002094 0.001062 -0.000074 16 H -0.000104 0.000000 0.000173 0.000173 -0.000104 0.000000 17 H 0.000223 0.000003 -0.000026 -0.000026 0.000222 0.000003 18 O -0.020439 0.000694 0.001623 0.002493 -0.000062 -0.000014 19 O -0.000063 -0.000014 0.002496 0.001626 -0.020443 0.000694 20 C -0.005095 0.000944 -0.027135 -0.014283 0.108675 -0.008925 21 H 0.001566 -0.000045 0.001155 -0.000241 -0.025389 0.000007 22 C 0.108660 -0.008925 -0.014272 -0.027137 -0.005097 0.000944 23 H -0.025383 0.000007 -0.000242 0.001155 0.001566 -0.000045 7 8 9 10 11 12 1 C 0.371240 -0.037705 -0.034294 -0.035088 0.001628 0.002206 2 H -0.053192 -0.001213 -0.000541 0.005215 -0.000165 -0.000109 3 C -0.024797 0.003490 -0.005808 -0.030119 0.000899 0.001826 4 C -0.030114 0.000899 0.001828 -0.024795 0.003489 -0.005804 5 C -0.035092 0.001630 0.002204 0.371242 -0.037712 -0.034287 6 H 0.005215 -0.000165 -0.000109 -0.053192 -0.001210 -0.000543 7 C 5.075073 0.356914 0.368645 0.329146 -0.028743 -0.035151 8 H 0.356914 0.625235 -0.043448 -0.028744 -0.011486 0.004710 9 H 0.368645 -0.043448 0.601469 -0.035154 0.004712 -0.010679 10 C 0.329146 -0.028744 -0.035154 5.075084 0.356906 0.368643 11 H -0.028743 -0.011486 0.004712 0.356906 0.625253 -0.043451 12 H -0.035151 0.004710 -0.010679 0.368643 -0.043451 0.601470 13 H 0.005622 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 14 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 15 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 16 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 17 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 18 O 0.000367 0.000142 -0.000024 0.000172 -0.000004 -0.000001 19 O 0.000172 -0.000004 -0.000001 0.000367 0.000142 -0.000024 20 C -0.008675 0.000463 0.000388 -0.016332 -0.005289 0.002106 21 H 0.000177 -0.000510 0.000014 -0.002068 0.007915 -0.000275 22 C -0.016328 -0.005287 0.002106 -0.008677 0.000464 0.000388 23 H -0.002064 0.007911 -0.000275 0.000177 -0.000511 0.000014 13 14 15 16 17 18 1 C -0.049076 0.005863 0.001062 -0.000104 0.000223 -0.020439 2 H -0.007911 -0.000146 -0.000074 0.000000 0.000003 0.000694 3 C 0.366954 -0.050068 0.002094 0.000173 -0.000026 0.001623 4 C -0.050069 0.366953 0.002094 0.000173 -0.000026 0.002493 5 C 0.005862 -0.049073 0.001062 -0.000104 0.000222 -0.000062 6 H -0.000146 -0.007911 -0.000074 0.000000 0.000003 -0.000014 7 C 0.005622 -0.000116 0.000003 0.000003 -0.000003 0.000367 8 H -0.000185 0.000016 -0.000011 0.000001 -0.000001 0.000142 9 H -0.000064 -0.000002 0.000000 0.000000 0.000000 -0.000024 10 C -0.000116 0.005622 0.000003 0.000003 -0.000003 0.000172 11 H 0.000016 -0.000185 -0.000011 0.000001 -0.000001 -0.000004 12 H -0.000002 -0.000064 0.000000 0.000000 0.000000 -0.000001 13 H 0.612028 -0.007056 0.000109 0.000002 0.000087 0.000455 14 H -0.007056 0.612024 0.000109 0.000002 0.000087 -0.000013 15 C 0.000109 0.000109 4.653422 0.344916 0.370050 0.265689 16 H 0.000002 0.000002 0.344916 0.685990 -0.067631 -0.050494 17 H 0.000087 0.000087 0.370050 -0.067631 0.603018 -0.034069 18 O 0.000455 -0.000013 0.265689 -0.050494 -0.034069 8.198859 19 O -0.000013 0.000455 0.265657 -0.050478 -0.034067 -0.046029 20 C 0.000247 0.000046 -0.062516 0.005053 0.005088 -0.040904 21 H 0.000012 -0.000105 0.005511 0.000723 -0.000316 0.002094 22 C 0.000047 0.000247 -0.062520 0.005054 0.005087 0.232650 23 H -0.000105 0.000012 0.005511 0.000722 -0.000316 -0.034867 19 20 21 22 23 1 C -0.000063 -0.005095 0.001566 0.108660 -0.025383 2 H -0.000014 0.000944 -0.000045 -0.008925 0.000007 3 C 0.002496 -0.027135 0.001155 -0.014272 -0.000242 4 C 0.001626 -0.014283 -0.000241 -0.027137 0.001155 5 C -0.020443 0.108675 -0.025389 -0.005097 0.001566 6 H 0.000694 -0.008925 0.000007 0.000944 -0.000045 7 C 0.000172 -0.008675 0.000177 -0.016328 -0.002064 8 H -0.000004 0.000463 -0.000510 -0.005287 0.007911 9 H -0.000001 0.000388 0.000014 0.002106 -0.000275 10 C 0.000367 -0.016332 -0.002068 -0.008677 0.000177 11 H 0.000142 -0.005289 0.007915 0.000464 -0.000511 12 H -0.000024 0.002106 -0.000275 0.000388 0.000014 13 H -0.000013 0.000247 0.000012 0.000047 -0.000105 14 H 0.000455 0.000046 -0.000105 0.000247 0.000012 15 C 0.265657 -0.062516 0.005511 -0.062520 0.005511 16 H -0.050478 0.005053 0.000723 0.005054 0.000722 17 H -0.034067 0.005088 -0.000316 0.005087 -0.000316 18 O -0.046029 -0.040904 0.002094 0.232650 -0.034867 19 O 8.198912 0.232635 -0.034867 -0.040899 0.002095 20 C 0.232635 4.925872 0.363409 0.511379 -0.045550 21 H -0.034867 0.363409 0.566969 -0.045558 -0.000241 22 C -0.040899 0.511379 -0.045558 4.925860 0.363408 23 H 0.002095 -0.045550 -0.000241 0.363408 0.566952 Mulliken charges: 1 1 C -0.147908 2 H 0.124728 3 C -0.101588 4 C -0.101576 5 C -0.147908 6 H 0.124725 7 C -0.278301 8 H 0.127349 9 H 0.149031 10 C -0.278291 11 H 0.127344 12 H 0.149026 13 H 0.123303 14 H 0.123304 15 C 0.207911 16 H 0.125997 17 H 0.152588 18 O -0.478317 19 O -0.478349 20 C 0.078397 21 H 0.160062 22 C 0.078405 23 H 0.160068 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023180 3 C 0.021715 4 C 0.021729 5 C -0.023183 7 C -0.001922 10 C -0.001921 15 C 0.486496 18 O -0.478317 19 O -0.478349 20 C 0.238460 22 C 0.238473 APT charges: 1 1 C 0.096342 2 H -0.023339 3 C -0.068038 4 C -0.068048 5 C 0.096363 6 H -0.023347 7 C 0.094285 8 H -0.045908 9 H -0.051913 10 C 0.094287 11 H -0.045913 12 H -0.051910 13 H 0.007990 14 H 0.007994 15 C 0.812960 16 H -0.128408 17 H -0.052710 18 O -0.647166 19 O -0.647082 20 C 0.311481 21 H 0.010260 22 C 0.311538 23 H 0.010283 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073003 3 C -0.060048 4 C -0.060054 5 C 0.073016 7 C -0.003536 10 C -0.003537 15 C 0.631842 18 O -0.647166 19 O -0.647082 20 C 0.321741 22 C 0.321822 Electronic spatial extent (au): = 1485.1787 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= -0.0003 Z= -1.0844 Tot= 1.0919 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5563 YY= -66.3027 ZZ= -62.1438 XY= 0.0000 XZ= -2.8230 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4446 YY= -2.3018 ZZ= 1.8572 XY= 0.0000 XZ= -2.8230 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7739 YYY= -0.0004 ZZZ= -0.9000 XYY= 4.0795 XXY= -0.0002 XXZ= 0.4489 XZZ= -11.0202 YZZ= 0.0000 YYZ= -2.8064 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9181 YYYY= -453.5159 ZZZZ= -374.8117 XXXY= 0.0002 XXXZ= -18.8663 YYYX= 0.0019 YYYZ= 0.0013 ZZZX= -10.3964 ZZZY= 0.0021 XXYY= -281.2255 XXZZ= -255.2278 YYZZ= -134.4993 XXYZ= -0.0026 YYXZ= -1.1852 ZZXY= -0.0007 N-N= 6.491451473703D+02 E-N=-2.463398156884D+03 KE= 4.958692780412D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168145 29.026242 2 O -19.168138 29.026379 3 O -10.286016 15.888299 4 O -10.237376 15.880867 5 O -10.236768 15.892190 6 O -10.185786 15.881676 7 O -10.185616 15.887770 8 O -10.185000 15.891300 9 O -10.184984 15.885116 10 O -10.169180 15.876564 11 O -10.168690 15.886139 12 O -1.102109 2.290447 13 O -1.006397 2.783779 14 O -0.830584 1.393776 15 O -0.761092 1.732925 16 O -0.735993 1.473514 17 O -0.729961 1.511910 18 O -0.641460 1.871418 19 O -0.607841 1.694982 20 O -0.606734 1.506877 21 O -0.585296 1.405902 22 O -0.528805 1.344211 23 O -0.500673 1.235733 24 O -0.494695 0.988488 25 O -0.470844 1.372465 26 O -0.453089 1.129571 27 O -0.451445 1.558107 28 O -0.439887 1.455853 29 O -0.408474 1.373777 30 O -0.397521 1.222892 31 O -0.388481 1.334938 32 O -0.379521 1.738459 33 O -0.362690 1.577962 34 O -0.351212 2.029235 35 O -0.345821 1.372065 36 O -0.328476 2.079876 37 O -0.322520 1.475394 38 O -0.317248 1.376127 39 O -0.274645 1.485802 40 O -0.196485 1.364435 41 O -0.190530 1.731178 42 V -0.004623 1.485906 43 V 0.015426 1.609493 44 V 0.081003 0.915256 45 V 0.109308 1.687680 46 V 0.112675 1.183834 47 V 0.119662 0.934112 48 V 0.130575 1.027779 49 V 0.133829 1.168387 50 V 0.145679 1.769703 51 V 0.154503 1.476401 52 V 0.169648 1.340633 53 V 0.171644 1.166348 54 V 0.175196 1.480218 55 V 0.180017 1.673713 56 V 0.197232 1.280064 57 V 0.203000 1.210239 58 V 0.212523 2.247528 59 V 0.242897 1.377398 60 V 0.243182 1.426367 61 V 0.247892 1.298403 62 V 0.305767 1.659870 63 V 0.317431 1.461579 64 V 0.328658 1.784658 65 V 0.375847 2.420391 66 V 0.435524 1.974858 67 V 0.470783 1.836106 68 V 0.482678 1.849438 69 V 0.487324 1.723559 70 V 0.505741 1.943893 71 V 0.530412 2.087614 72 V 0.534114 2.110103 73 V 0.546827 2.682794 74 V 0.570172 2.010558 75 V 0.573646 2.105233 76 V 0.582493 1.893036 77 V 0.582917 2.332984 78 V 0.605966 2.037522 79 V 0.626454 1.941503 80 V 0.646684 2.544738 81 V 0.651714 2.585711 82 V 0.680281 2.396422 83 V 0.691761 2.207310 84 V 0.725480 2.420010 85 V 0.738150 2.502919 86 V 0.747058 2.102163 87 V 0.763054 2.595530 88 V 0.804860 2.689972 89 V 0.813001 2.493134 90 V 0.824748 2.636470 91 V 0.835673 2.550312 92 V 0.847833 2.544074 93 V 0.849115 2.717493 94 V 0.859145 2.467431 95 V 0.866606 2.758925 96 V 0.882327 2.477275 97 V 0.888053 2.763373 98 V 0.891082 2.716589 99 V 0.897258 2.421002 100 V 0.904023 2.640261 101 V 0.919491 2.645955 102 V 0.950569 2.581721 103 V 0.962270 2.723166 104 V 0.973375 2.502432 105 V 0.985592 2.702460 106 V 1.011329 2.626434 107 V 1.053434 2.444060 108 V 1.076162 2.863316 109 V 1.120384 2.670483 110 V 1.129692 2.448526 111 V 1.140315 2.491326 112 V 1.148134 2.912327 113 V 1.199602 2.731463 114 V 1.202989 2.410033 115 V 1.251528 2.442994 116 V 1.289959 2.615622 117 V 1.314290 3.087465 118 V 1.329343 2.513767 119 V 1.399900 2.550928 120 V 1.415024 2.593748 121 V 1.441384 2.613880 122 V 1.462967 2.614743 123 V 1.486718 2.665810 124 V 1.533128 2.751256 125 V 1.563942 2.815386 126 V 1.584135 2.784698 127 V 1.628980 2.826429 128 V 1.644057 2.794721 129 V 1.679782 2.874932 130 V 1.732455 2.883997 131 V 1.746840 2.873347 132 V 1.759789 3.108729 133 V 1.792196 3.008120 134 V 1.857992 3.081140 135 V 1.870863 3.167669 136 V 1.893846 3.375133 137 V 1.898623 3.265903 138 V 1.944163 3.272794 139 V 1.961288 3.454013 140 V 1.963137 3.440220 141 V 1.988869 3.731041 142 V 2.013203 3.677410 143 V 2.015466 3.676641 144 V 2.023226 3.500503 145 V 2.059313 3.569043 146 V 2.077826 3.498441 147 V 2.098785 3.469626 148 V 2.113551 3.535524 149 V 2.181161 3.674602 150 V 2.183649 3.631398 151 V 2.237866 3.551323 152 V 2.261901 3.625792 153 V 2.278302 3.581179 154 V 2.279644 3.533999 155 V 2.316291 3.724523 156 V 2.318618 3.591505 157 V 2.372407 3.754124 158 V 2.414595 3.847210 159 V 2.448610 3.809449 160 V 2.459894 3.794880 161 V 2.464050 3.874328 162 V 2.482317 3.840107 163 V 2.510892 4.035234 164 V 2.550361 3.953507 165 V 2.590764 4.382745 166 V 2.633651 4.414848 167 V 2.648755 4.252939 168 V 2.674125 4.230528 169 V 2.691907 4.389535 170 V 2.701529 4.314748 171 V 2.754788 4.306954 172 V 2.767528 4.287457 173 V 2.803462 4.638605 174 V 2.888703 4.501858 175 V 2.896788 4.660149 176 V 2.943394 4.756901 177 V 3.132759 4.935453 178 V 3.137582 4.878392 179 V 4.011811 10.923725 180 V 4.124346 10.774139 181 V 4.127729 10.127328 182 V 4.223101 10.317828 183 V 4.288385 10.231892 184 V 4.360765 10.435651 185 V 4.379907 10.329780 186 V 4.448622 10.394595 187 V 4.508998 10.502705 188 V 4.603252 10.567459 189 V 4.870960 11.529688 Total kinetic energy from orbitals= 4.958692780412D+02 Exact polarizability: 113.356 0.001 96.187 1.772 0.000 95.221 Approx polarizability: 162.474 0.005 175.999 16.890 0.001 166.125 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 --- -520.8986 -6.4252 -4.6911 -4.5116 -0.0011 0.0004 Low frequencies --- 0.0009 65.9023 111.3012 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1824756 6.7639285 5.4397087 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 -- -520.8986 65.8916 111.3005 Red. masses -- 7.0570 3.4204 2.2884 Frc consts -- 1.1282 0.0087 0.0167 IR Inten -- 0.5108 0.3415 1.2829 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.09 0.21 -0.12 0.04 0.03 -0.03 0.00 -0.01 2 1 0.13 -0.06 0.10 -0.21 0.05 0.05 -0.03 0.00 -0.02 3 6 0.01 -0.06 -0.03 -0.08 0.09 0.01 -0.07 0.00 -0.02 4 6 0.01 0.06 -0.03 0.08 0.09 -0.01 -0.08 0.00 -0.02 5 6 0.28 0.09 0.21 0.12 0.04 -0.03 -0.03 0.00 -0.01 6 1 0.13 0.06 0.10 0.21 0.05 -0.05 -0.03 0.00 -0.02 7 6 0.00 0.00 0.01 0.02 -0.07 0.11 0.02 0.00 0.04 8 1 -0.11 -0.01 0.03 0.20 -0.21 0.13 0.06 0.00 0.03 9 1 0.06 0.02 -0.15 -0.01 -0.01 0.33 0.01 0.00 0.08 10 6 0.00 0.00 0.01 -0.02 -0.07 -0.11 0.02 0.00 0.04 11 1 -0.11 0.01 0.03 -0.20 -0.21 -0.13 0.06 0.00 0.03 12 1 0.06 -0.02 -0.15 0.01 -0.01 -0.33 0.01 0.00 0.08 13 1 -0.20 0.00 -0.10 -0.16 0.15 0.02 -0.11 0.00 -0.04 14 1 -0.20 0.00 -0.10 0.16 0.15 -0.02 -0.11 0.00 -0.04 15 6 -0.02 0.00 0.02 0.00 -0.11 0.00 0.13 0.00 0.24 16 1 -0.01 0.00 -0.01 0.00 -0.03 0.00 -0.13 0.00 0.62 17 1 -0.03 0.00 0.01 0.00 -0.26 0.00 0.55 0.00 0.35 18 8 -0.01 0.00 0.02 0.01 -0.06 -0.17 0.00 -0.01 -0.08 19 8 -0.01 0.00 0.02 -0.01 -0.06 0.17 0.00 0.01 -0.08 20 6 -0.28 -0.10 -0.23 -0.03 0.08 0.07 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 6 -0.28 0.10 -0.23 0.03 0.08 -0.07 0.00 0.00 -0.06 23 1 0.21 -0.16 0.19 0.08 0.19 -0.14 0.00 0.00 -0.06 4 5 6 A A A Frequencies -- 131.8487 162.6221 167.7364 Red. masses -- 4.4032 2.6032 4.6522 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0282 0.0368 1.0890 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.10 0.12 0.03 0.02 0.06 0.03 0.00 0.08 2 1 0.32 -0.11 0.16 0.05 0.02 0.13 0.03 0.00 0.10 3 6 0.08 -0.04 0.04 0.04 0.09 0.03 0.22 0.00 0.13 4 6 -0.08 -0.04 -0.04 -0.03 0.09 -0.03 0.22 0.00 0.13 5 6 -0.24 -0.10 -0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 6 1 -0.32 -0.11 -0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 7 6 0.14 -0.02 0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.03 8 1 0.22 -0.16 0.11 -0.40 0.13 -0.09 -0.18 0.00 -0.01 9 1 0.20 0.18 0.12 -0.10 -0.18 -0.39 -0.05 0.00 -0.14 10 6 -0.14 -0.02 -0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 11 1 -0.22 -0.16 -0.11 0.40 0.13 0.09 -0.18 0.00 -0.01 12 1 -0.20 0.18 -0.12 0.09 -0.18 0.39 -0.05 0.00 -0.14 13 1 0.13 -0.04 0.07 0.09 0.10 0.07 0.37 0.00 0.21 14 1 -0.13 -0.04 -0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 15 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.01 16 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.26 17 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.21 0.00 0.08 18 8 -0.06 0.05 -0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 19 8 0.06 0.05 0.10 0.09 -0.05 0.12 -0.14 0.02 -0.20 20 6 0.07 0.05 0.07 0.04 -0.04 0.03 0.03 0.00 0.05 21 1 0.00 0.04 0.03 0.00 -0.04 0.01 0.13 -0.02 0.07 22 6 -0.07 0.05 -0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 23 1 0.00 0.04 -0.03 0.01 -0.04 -0.01 0.13 0.02 0.07 7 8 9 A A A Frequencies -- 232.5522 264.5693 391.1541 Red. masses -- 4.1716 4.1078 3.2721 Frc consts -- 0.1329 0.1694 0.2950 IR Inten -- 0.0749 0.7801 3.5595 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 -0.14 0.01 -0.04 2 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 -0.25 0.03 -0.08 3 6 -0.05 -0.01 -0.03 0.05 0.01 -0.08 0.16 -0.01 0.05 4 6 0.05 -0.01 0.03 0.05 -0.01 -0.08 0.16 0.01 0.05 5 6 0.07 0.06 0.07 0.05 -0.01 -0.09 -0.14 -0.01 -0.04 6 1 0.01 0.05 0.13 0.06 -0.01 -0.11 -0.25 -0.03 -0.08 7 6 0.05 0.12 0.06 0.24 0.00 0.07 -0.01 -0.01 0.10 8 1 0.28 0.05 0.04 0.43 0.00 0.03 0.19 -0.01 0.06 9 1 0.02 0.21 0.29 0.18 -0.01 0.29 -0.05 0.02 0.30 10 6 -0.05 0.12 -0.06 0.24 0.00 0.07 -0.01 0.01 0.10 11 1 -0.28 0.05 -0.04 0.43 0.00 0.03 0.19 0.01 0.06 12 1 -0.02 0.21 -0.29 0.18 0.01 0.29 -0.05 -0.02 0.30 13 1 -0.08 -0.02 -0.06 0.01 0.01 -0.10 0.33 0.02 0.16 14 1 0.08 -0.02 0.06 0.01 -0.01 -0.10 0.33 -0.02 0.16 15 6 0.00 0.10 0.00 -0.15 0.00 0.03 0.03 0.00 -0.01 16 1 0.00 0.27 0.00 -0.18 0.00 0.08 0.08 0.00 -0.07 17 1 0.00 0.13 0.00 -0.10 0.00 0.05 -0.02 0.00 -0.03 18 8 -0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 0.01 0.04 19 8 0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 -0.01 0.04 20 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 -0.11 0.00 -0.17 21 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 -0.16 0.03 -0.17 22 6 -0.08 -0.18 0.03 -0.08 -0.01 0.07 -0.11 0.00 -0.17 23 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 -0.16 -0.03 -0.17 10 11 12 A A A Frequencies -- 527.5366 549.2838 582.5831 Red. masses -- 3.2819 5.4810 3.8361 Frc consts -- 0.5381 0.9743 0.7671 IR Inten -- 3.0244 0.0083 1.1311 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 -0.05 0.08 0.06 -0.16 -0.07 0.03 -0.04 2 1 0.04 0.00 0.02 -0.09 0.07 0.09 -0.04 0.03 0.02 3 6 0.23 -0.03 0.08 0.07 0.18 -0.20 0.12 0.03 0.02 4 6 -0.23 -0.03 -0.08 -0.07 0.18 0.20 -0.12 0.03 -0.02 5 6 0.09 0.02 0.05 -0.08 0.06 0.16 0.07 0.03 0.04 6 1 -0.04 0.00 -0.02 0.09 0.07 -0.09 0.04 0.03 -0.02 7 6 -0.01 -0.02 0.01 0.16 -0.21 -0.14 -0.03 -0.01 0.00 8 1 0.13 -0.05 -0.01 0.25 -0.16 -0.18 0.10 -0.03 -0.01 9 1 -0.07 -0.03 0.20 0.17 -0.13 -0.06 -0.06 -0.02 0.16 10 6 0.01 -0.02 -0.01 -0.16 -0.21 0.14 0.03 -0.01 0.00 11 1 -0.13 -0.05 0.01 -0.25 -0.16 0.18 -0.10 -0.03 0.01 12 1 0.07 -0.03 -0.20 -0.17 -0.13 0.06 0.06 -0.02 -0.16 13 1 0.52 -0.08 0.21 0.04 0.02 -0.31 0.28 0.00 0.09 14 1 -0.52 -0.08 -0.21 -0.04 0.02 0.31 -0.28 0.00 -0.09 15 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 16 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 17 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 18 8 -0.03 0.01 -0.05 -0.02 -0.01 -0.01 0.04 -0.01 0.09 19 8 0.03 0.01 0.05 0.02 -0.01 0.01 -0.04 -0.01 -0.09 20 6 -0.12 0.01 -0.10 -0.01 -0.02 -0.02 0.20 -0.01 0.22 21 1 -0.05 0.05 -0.03 -0.01 -0.04 -0.03 0.36 0.05 0.34 22 6 0.12 0.01 0.10 0.01 -0.02 0.02 -0.20 -0.01 -0.22 23 1 0.05 0.05 0.03 0.01 -0.04 0.03 -0.36 0.05 -0.34 13 14 15 A A A Frequencies -- 597.3785 700.9893 744.6098 Red. masses -- 5.4914 1.1697 6.5772 Frc consts -- 1.1546 0.3386 2.1486 IR Inten -- 2.4045 19.8503 1.5332 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.32 0.01 0.01 -0.04 0.01 0.00 -0.01 0.00 2 1 0.08 0.31 -0.01 0.40 -0.10 0.21 -0.17 0.02 -0.07 3 6 -0.08 0.03 0.22 -0.05 0.01 -0.01 0.03 0.00 0.01 4 6 -0.08 -0.03 0.22 -0.05 -0.01 -0.01 0.03 0.00 0.01 5 6 0.02 -0.32 0.01 0.01 0.04 0.01 0.00 0.01 0.00 6 1 0.08 -0.31 -0.01 0.40 0.10 0.21 -0.17 -0.02 -0.07 7 6 0.13 0.05 -0.14 0.00 0.01 0.00 0.00 -0.01 0.01 8 1 -0.08 -0.04 -0.05 0.00 0.02 0.00 -0.06 0.02 0.01 9 1 0.09 -0.10 -0.21 0.00 0.00 0.00 0.01 -0.03 -0.06 10 6 0.13 -0.05 -0.14 0.00 -0.01 0.00 0.00 0.01 0.01 11 1 -0.08 0.04 -0.05 0.00 -0.02 0.00 -0.06 -0.02 0.01 12 1 0.09 0.10 -0.21 0.00 0.00 0.00 0.01 0.03 -0.06 13 1 -0.04 -0.22 0.08 0.37 -0.04 0.18 -0.20 0.05 -0.09 14 1 -0.04 0.22 0.08 0.37 0.04 0.18 -0.20 -0.05 -0.09 15 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 0.07 16 1 0.00 0.00 -0.01 -0.03 0.00 0.02 -0.38 0.00 0.27 17 1 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.08 0.00 0.12 18 8 0.00 0.01 0.01 0.00 0.03 0.00 0.01 0.39 0.01 19 8 0.00 -0.01 0.01 0.00 -0.03 0.00 0.01 -0.39 0.01 20 6 -0.06 0.02 -0.08 0.01 0.02 -0.02 0.11 -0.03 -0.07 21 1 -0.20 0.01 -0.15 -0.25 -0.06 -0.20 -0.01 0.27 0.12 22 6 -0.06 -0.02 -0.08 0.01 -0.02 -0.02 0.11 0.03 -0.07 23 1 -0.20 -0.01 -0.15 -0.25 0.06 -0.20 -0.01 -0.27 0.12 16 17 18 A A A Frequencies -- 781.1924 817.5815 818.3796 Red. masses -- 1.1467 1.6037 1.5530 Frc consts -- 0.4123 0.6316 0.6128 IR Inten -- 15.4326 0.9216 26.6279 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.01 -0.03 -0.06 -0.02 -0.01 0.00 -0.01 2 1 0.12 0.02 0.03 0.49 -0.14 0.29 -0.02 0.00 -0.02 3 6 -0.04 0.00 -0.02 -0.07 0.04 -0.08 0.01 0.00 -0.03 4 6 -0.04 0.00 -0.02 0.07 0.04 0.08 -0.01 0.00 0.03 5 6 -0.01 -0.04 -0.01 0.03 -0.06 0.02 0.01 0.00 0.01 6 1 0.12 -0.02 0.03 -0.49 -0.14 -0.29 0.02 0.00 0.02 7 6 -0.02 0.02 -0.03 -0.06 0.02 0.00 -0.04 0.00 0.01 8 1 0.19 -0.10 -0.02 0.10 0.02 -0.04 0.06 -0.02 0.00 9 1 -0.05 0.10 0.20 -0.10 0.01 0.15 -0.07 -0.02 0.11 10 6 -0.02 -0.02 -0.03 0.06 0.02 0.00 0.04 0.00 -0.01 11 1 0.19 0.10 -0.02 -0.10 0.02 0.04 -0.06 -0.02 0.00 12 1 -0.05 -0.10 0.20 0.10 0.01 -0.15 0.07 -0.02 -0.11 13 1 0.27 -0.08 0.09 0.28 -0.01 0.07 0.13 -0.05 0.00 14 1 0.27 0.08 0.09 -0.28 -0.01 -0.07 -0.13 -0.05 0.00 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 16 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 17 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 18 8 0.00 0.01 0.00 0.03 0.04 -0.02 0.01 -0.03 -0.01 19 8 0.00 -0.01 0.00 -0.03 0.04 0.02 -0.01 -0.03 0.01 20 6 -0.01 -0.02 0.00 -0.02 -0.04 0.01 0.12 0.07 -0.03 21 1 0.38 0.18 0.33 0.01 -0.02 0.05 -0.40 -0.20 -0.48 22 6 -0.01 0.02 0.00 0.02 -0.04 -0.01 -0.12 0.07 0.03 23 1 0.38 -0.18 0.33 -0.01 -0.02 -0.05 0.40 -0.20 0.48 19 20 21 A A A Frequencies -- 837.5933 849.3871 866.7999 Red. masses -- 1.9907 1.6202 3.8472 Frc consts -- 0.8229 0.6887 1.7031 IR Inten -- 0.6361 1.7946 11.9648 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 -0.05 -0.06 -0.06 0.01 -0.01 0.03 0.00 2 1 0.17 0.06 -0.12 -0.23 -0.04 0.00 -0.21 0.06 -0.11 3 6 0.02 0.01 -0.06 -0.04 -0.01 0.01 0.04 -0.01 0.03 4 6 0.02 -0.01 -0.06 -0.04 0.01 0.01 -0.04 -0.01 -0.03 5 6 0.01 -0.07 -0.05 -0.06 0.06 0.01 0.01 0.03 0.00 6 1 0.17 -0.06 -0.12 -0.23 0.04 0.00 0.21 0.06 0.11 7 6 -0.02 0.12 0.13 0.11 -0.08 -0.02 0.01 0.00 0.01 8 1 -0.34 0.41 0.08 -0.18 0.16 -0.06 -0.02 0.00 0.01 9 1 -0.04 -0.18 -0.22 0.09 -0.31 -0.29 0.02 -0.01 -0.04 10 6 -0.02 -0.12 0.13 0.11 0.08 -0.02 -0.01 0.00 -0.01 11 1 -0.34 -0.41 0.08 -0.18 -0.16 -0.06 0.02 0.00 -0.01 12 1 -0.04 0.18 -0.22 0.09 0.31 -0.29 -0.02 -0.01 0.04 13 1 0.09 -0.02 -0.05 0.26 0.01 0.19 -0.14 0.01 -0.05 14 1 0.09 0.02 -0.05 0.26 -0.01 0.19 0.14 0.01 0.05 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.11 0.00 16 1 0.01 0.00 0.00 0.02 0.00 -0.01 0.00 -0.03 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.26 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.13 -0.11 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.13 0.11 20 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.20 0.09 21 1 0.10 0.06 0.09 0.17 0.10 0.15 -0.31 -0.38 -0.16 22 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.20 -0.09 23 1 0.10 -0.06 0.09 0.17 -0.10 0.15 0.31 -0.38 0.16 22 23 24 A A A Frequencies -- 925.8678 961.4623 961.7346 Red. masses -- 2.1421 1.2948 1.7614 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6575 0.1781 0.7983 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.13 -0.03 -0.08 0.00 -0.01 0.02 0.10 0.00 2 1 0.26 0.11 -0.08 0.40 -0.08 0.35 -0.05 0.11 -0.11 3 6 0.02 -0.04 -0.05 0.05 0.02 0.01 -0.12 -0.04 0.03 4 6 -0.02 -0.04 0.05 0.06 -0.02 0.01 0.12 -0.04 -0.03 5 6 -0.08 0.13 0.03 -0.08 0.00 -0.01 -0.01 0.10 0.00 6 1 -0.26 0.11 0.08 0.40 0.08 0.35 0.04 0.11 0.11 7 6 -0.10 -0.04 0.11 0.02 -0.04 -0.01 0.07 -0.04 -0.01 8 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 -0.09 -0.06 0.03 9 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 0.08 -0.07 -0.11 10 6 0.10 -0.04 -0.11 0.02 0.03 -0.01 -0.07 -0.04 0.01 11 1 0.21 -0.25 -0.21 -0.01 -0.03 -0.03 0.09 -0.06 -0.03 12 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 -0.08 -0.07 0.11 13 1 -0.10 -0.23 -0.24 -0.31 0.09 -0.13 0.54 -0.12 0.32 14 1 0.10 -0.23 0.24 -0.32 -0.09 -0.14 -0.53 -0.12 -0.32 15 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 16 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 0.02 0.00 17 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 18 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.00 19 8 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.00 20 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 -0.01 0.02 21 1 0.05 0.03 0.06 0.08 0.16 0.12 -0.04 -0.01 0.01 22 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 -0.01 -0.02 23 1 -0.05 0.03 -0.06 0.09 -0.16 0.12 0.03 0.00 -0.01 25 26 27 A A A Frequencies -- 972.1326 1008.1362 1016.8934 Red. masses -- 3.5433 1.7772 5.8222 Frc consts -- 1.9729 1.0642 3.5472 IR Inten -- 62.0332 6.3555 2.3011 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.06 -0.08 0.02 -0.03 -0.02 -0.02 2 1 -0.07 -0.03 0.00 -0.51 0.01 -0.25 0.12 -0.05 -0.04 3 6 0.02 0.02 -0.02 0.00 0.06 -0.10 0.01 -0.04 0.03 4 6 -0.02 0.02 0.02 0.00 0.06 0.10 0.01 0.04 0.03 5 6 0.00 -0.04 -0.01 -0.06 -0.08 -0.02 -0.03 0.02 -0.02 6 1 0.07 -0.03 0.00 0.51 0.01 0.25 0.12 0.05 -0.04 7 6 -0.03 0.02 0.01 -0.06 0.03 0.06 0.02 0.03 -0.01 8 1 0.02 0.03 0.00 -0.04 0.00 0.07 0.05 0.09 -0.05 9 1 -0.02 0.03 0.02 -0.05 0.05 0.05 -0.01 -0.04 0.02 10 6 0.03 0.02 -0.01 0.06 0.03 -0.06 0.02 -0.03 -0.01 11 1 -0.02 0.03 0.00 0.04 0.00 -0.07 0.05 -0.09 -0.05 12 1 0.02 0.03 -0.02 0.05 0.05 -0.05 -0.01 0.04 0.02 13 1 0.01 0.02 -0.02 0.33 -0.04 0.01 -0.08 -0.05 -0.02 14 1 -0.01 0.02 0.02 -0.33 -0.04 -0.01 -0.08 0.05 -0.02 15 6 0.00 0.35 0.00 0.00 -0.03 0.00 0.39 0.00 -0.14 16 1 0.00 0.23 0.00 0.00 -0.01 0.00 0.42 0.00 -0.20 17 1 0.00 0.50 0.00 0.00 -0.05 0.00 0.32 0.00 -0.16 18 8 0.06 -0.17 0.02 -0.01 0.02 0.00 0.00 0.18 -0.07 19 8 -0.06 -0.17 -0.02 0.01 0.02 0.00 0.00 -0.18 -0.07 20 6 -0.05 0.00 0.08 -0.02 -0.02 -0.02 -0.21 -0.04 0.18 21 1 -0.38 0.25 0.15 0.12 0.01 0.07 -0.22 -0.12 0.13 22 6 0.05 0.00 -0.08 0.02 -0.02 0.02 -0.21 0.04 0.18 23 1 0.38 0.25 -0.15 -0.12 0.01 -0.07 -0.22 0.12 0.13 28 29 30 A A A Frequencies -- 1024.9436 1051.8536 1072.3311 Red. masses -- 2.8539 2.0157 1.8905 Frc consts -- 1.7664 1.3140 1.2808 IR Inten -- 4.6110 5.3945 82.6417 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.14 -0.04 -0.08 -0.04 -0.04 0.04 -0.01 0.01 2 1 0.19 -0.16 -0.33 0.12 -0.07 0.08 -0.13 0.02 -0.06 3 6 -0.01 -0.12 0.13 0.04 0.02 -0.05 -0.01 0.03 -0.01 4 6 -0.01 0.12 0.13 -0.04 0.02 0.05 -0.01 -0.03 -0.01 5 6 -0.04 0.14 -0.04 0.08 -0.04 0.04 0.04 0.01 0.01 6 1 0.19 0.16 -0.33 -0.12 -0.07 -0.08 -0.13 -0.02 -0.06 7 6 0.03 0.15 -0.05 0.10 0.01 0.14 -0.01 0.01 0.01 8 1 0.18 0.30 -0.14 -0.40 0.13 0.19 -0.02 -0.05 0.04 9 1 0.04 0.18 -0.05 0.21 -0.05 -0.40 0.05 0.14 -0.04 10 6 0.03 -0.15 -0.05 -0.10 0.01 -0.14 -0.01 -0.01 0.01 11 1 0.18 -0.30 -0.14 0.40 0.13 -0.19 -0.02 0.05 0.04 12 1 0.04 -0.18 -0.05 -0.21 -0.05 0.40 0.05 -0.14 -0.04 13 1 -0.17 -0.11 0.07 0.06 0.02 -0.04 0.03 0.10 0.05 14 1 -0.17 0.11 0.07 -0.06 0.02 0.04 0.03 -0.10 0.05 15 6 -0.03 0.00 0.02 0.00 0.01 0.00 0.14 0.00 -0.01 16 1 -0.03 0.00 0.01 0.00 -0.04 0.00 0.20 0.00 -0.11 17 1 -0.04 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 -0.05 18 8 -0.01 -0.02 0.01 0.01 0.00 -0.01 -0.09 0.00 0.03 19 8 -0.01 0.02 0.01 -0.01 0.00 0.01 -0.09 0.00 0.03 20 6 0.02 0.02 -0.03 0.03 0.01 -0.01 0.06 0.10 -0.05 21 1 0.05 0.10 0.04 0.01 -0.01 -0.03 -0.27 0.52 0.16 22 6 0.02 -0.02 -0.03 -0.03 0.01 0.01 0.06 -0.10 -0.05 23 1 0.05 -0.10 0.04 -0.01 -0.01 0.03 -0.27 -0.52 0.16 31 32 33 A A A Frequencies -- 1080.1715 1111.3708 1163.9796 Red. masses -- 3.0188 1.7462 1.5059 Frc consts -- 2.0752 1.2707 1.2021 IR Inten -- 1.4135 4.7909 9.4668 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.04 0.00 0.06 -0.01 0.00 0.00 2 1 -0.02 -0.01 0.02 -0.19 0.02 0.24 -0.01 0.00 0.05 3 6 0.01 0.00 -0.01 0.01 0.10 -0.04 0.00 0.00 0.00 4 6 -0.01 0.00 0.01 0.01 -0.10 -0.04 0.00 0.00 0.00 5 6 0.01 -0.01 0.00 -0.04 0.00 0.06 -0.01 0.00 0.00 6 1 0.02 -0.01 -0.02 -0.19 -0.02 0.24 -0.01 0.00 0.05 7 6 0.00 0.00 0.02 0.03 0.11 -0.04 0.00 0.00 0.00 8 1 -0.03 0.03 0.01 0.11 0.18 -0.08 0.02 0.04 -0.02 9 1 0.01 -0.03 -0.05 0.08 0.24 -0.07 -0.01 -0.02 0.01 10 6 0.00 0.00 -0.02 0.03 -0.11 -0.04 0.00 0.00 0.00 11 1 0.03 0.03 -0.01 0.11 -0.18 -0.08 0.02 -0.04 -0.02 12 1 -0.01 -0.03 0.05 0.08 -0.24 -0.07 -0.01 0.02 0.01 13 1 0.02 -0.02 -0.03 -0.04 0.46 0.16 0.00 -0.03 -0.02 14 1 -0.02 -0.02 0.03 -0.04 -0.46 0.16 0.00 0.03 -0.02 15 6 0.00 -0.14 0.00 -0.01 0.00 0.00 0.04 0.00 0.18 16 1 0.00 0.28 0.00 -0.03 0.00 0.02 0.46 0.00 -0.42 17 1 0.00 0.00 0.00 0.03 0.00 0.00 -0.71 0.00 0.01 18 8 -0.12 0.05 0.09 0.01 0.00 0.00 -0.03 0.02 -0.04 19 8 0.12 0.05 -0.09 0.01 0.00 0.00 -0.03 -0.02 -0.04 20 6 -0.13 0.00 0.18 -0.02 -0.01 0.01 0.02 -0.03 -0.01 21 1 -0.60 -0.07 -0.07 0.05 -0.08 -0.02 0.07 -0.13 -0.07 22 6 0.13 0.00 -0.18 -0.02 0.01 0.01 0.02 0.03 -0.01 23 1 0.60 -0.07 0.08 0.05 0.08 -0.02 0.07 0.13 -0.07 34 35 36 A A A Frequencies -- 1187.6549 1191.3310 1198.8209 Red. masses -- 1.1798 1.1627 1.9754 Frc consts -- 0.9805 0.9723 1.6727 IR Inten -- 65.5685 0.0072 235.2838 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.02 -0.04 -0.06 0.01 0.00 0.00 2 1 0.22 -0.02 -0.34 0.24 -0.05 -0.49 -0.13 0.01 0.19 3 6 -0.01 0.02 0.01 0.00 0.03 0.02 0.00 0.00 -0.01 4 6 -0.01 -0.02 0.01 0.00 0.03 -0.02 0.00 0.00 -0.01 5 6 0.00 0.00 -0.02 -0.02 -0.04 0.06 0.01 0.00 0.00 6 1 0.22 0.02 -0.34 -0.24 -0.05 0.49 -0.13 -0.01 0.19 7 6 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 8 1 -0.14 -0.28 0.14 -0.02 -0.07 0.03 0.05 0.12 -0.05 9 1 0.03 0.01 -0.04 -0.04 -0.09 0.02 0.04 0.10 -0.02 10 6 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 11 1 -0.14 0.28 0.14 0.02 -0.07 -0.03 0.05 -0.12 -0.05 12 1 0.03 -0.01 -0.04 0.04 -0.09 -0.02 0.04 -0.10 -0.02 13 1 -0.06 0.37 0.22 -0.06 0.36 0.21 0.03 -0.21 -0.13 14 1 -0.06 -0.37 0.22 0.06 0.36 -0.21 0.03 0.21 -0.13 15 6 -0.04 0.00 0.04 0.00 0.00 0.00 -0.11 0.00 0.06 16 1 0.03 0.00 -0.05 0.00 0.01 0.00 -0.02 0.00 -0.05 17 1 -0.12 0.00 0.02 0.00 -0.01 0.00 -0.17 0.00 0.04 18 8 0.04 0.00 -0.03 0.00 0.00 0.00 0.11 -0.03 -0.08 19 8 0.04 0.00 -0.03 0.00 0.00 0.00 0.11 0.03 -0.08 20 6 -0.03 0.01 0.02 0.00 0.00 0.00 -0.06 0.04 0.06 21 1 -0.03 0.06 0.07 -0.03 0.00 -0.01 -0.37 0.35 0.20 22 6 -0.03 -0.01 0.02 0.00 0.00 0.00 -0.06 -0.04 0.06 23 1 -0.03 -0.06 0.07 0.03 0.00 0.01 -0.36 -0.35 0.20 37 38 39 A A A Frequencies -- 1212.6180 1233.9229 1290.5929 Red. masses -- 1.0771 1.1030 1.0922 Frc consts -- 0.9331 0.9895 1.0718 IR Inten -- 0.3228 4.8160 3.6960 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.01 -0.03 0.02 0.00 0.01 2 1 0.00 0.00 0.00 0.00 -0.02 0.13 -0.02 0.01 0.01 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 4 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 -0.04 0.01 -0.03 -0.02 0.00 -0.01 6 1 0.00 0.00 0.00 0.00 0.02 0.13 0.02 0.01 -0.01 7 6 0.00 0.00 0.00 0.02 0.00 0.03 0.04 0.00 0.03 8 1 0.00 0.00 0.00 -0.15 -0.22 0.15 0.09 0.42 -0.14 9 1 0.00 0.00 0.00 0.25 0.43 -0.28 -0.16 -0.48 0.15 10 6 0.00 0.00 0.00 0.02 0.00 0.03 -0.04 0.00 -0.03 11 1 0.00 0.00 0.00 -0.15 0.22 0.15 -0.09 0.42 0.14 12 1 0.00 0.00 0.00 0.25 -0.43 -0.28 0.16 -0.48 -0.15 13 1 0.00 0.01 0.00 0.02 -0.17 -0.09 -0.01 -0.02 -0.01 14 1 0.00 0.01 0.00 0.02 0.17 -0.09 0.01 -0.02 0.01 15 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 17 1 0.00 0.74 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 18 8 -0.01 0.01 -0.03 -0.01 0.01 0.01 0.00 0.00 0.00 19 8 0.01 0.01 0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 20 6 -0.02 0.00 0.03 -0.01 0.00 0.00 0.01 -0.01 -0.01 21 1 0.03 -0.08 -0.02 0.11 -0.06 -0.01 -0.03 0.06 0.04 22 6 0.02 0.00 -0.03 -0.01 0.00 0.00 -0.01 -0.01 0.01 23 1 -0.03 -0.08 0.02 0.11 0.06 -0.01 0.03 0.06 -0.04 40 41 42 A A A Frequencies -- 1305.0038 1324.0221 1370.2923 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5259 9.8501 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 -0.02 0.08 -0.01 0.01 0.03 2 1 0.00 0.00 -0.01 -0.06 -0.02 0.03 0.16 0.01 -0.28 3 6 0.00 0.00 0.00 0.02 -0.05 -0.06 -0.01 0.03 0.02 4 6 0.00 0.00 0.00 0.02 0.05 -0.06 0.01 0.03 -0.02 5 6 0.00 0.00 0.00 -0.06 0.02 0.08 0.01 0.01 -0.03 6 1 0.00 0.00 0.01 -0.06 0.02 0.03 -0.16 0.01 0.28 7 6 0.00 0.00 -0.01 0.06 0.13 -0.05 -0.05 -0.08 0.05 8 1 0.00 -0.07 0.02 -0.23 -0.42 0.23 0.18 0.35 -0.17 9 1 0.02 0.06 -0.03 -0.13 -0.27 0.14 0.13 0.29 -0.13 10 6 0.00 0.00 0.01 0.06 -0.13 -0.05 0.05 -0.08 -0.05 11 1 0.00 -0.07 -0.02 -0.23 0.42 0.23 -0.18 0.35 0.17 12 1 -0.02 0.07 0.03 -0.13 0.27 0.13 -0.13 0.29 0.13 13 1 0.00 -0.01 -0.01 0.04 -0.14 -0.12 0.03 -0.23 -0.13 14 1 0.00 -0.01 0.01 0.04 0.14 -0.12 -0.03 -0.23 0.13 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.40 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 17 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 -0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.06 -0.06 -0.05 0.02 -0.03 0.00 0.00 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 6 -0.06 -0.06 0.05 0.02 0.03 0.00 0.00 0.00 0.00 23 1 0.36 0.46 -0.22 -0.14 -0.07 0.02 -0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1445 1459.6156 1461.2453 Red. masses -- 1.5824 1.3463 2.8438 Frc consts -- 1.8408 1.6899 3.5776 IR Inten -- 2.7878 5.4381 58.7214 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 -0.08 0.00 0.00 0.00 0.06 -0.06 -0.05 2 1 -0.15 0.05 0.32 -0.01 0.00 0.01 -0.18 -0.04 0.10 3 6 0.00 -0.06 -0.02 0.00 0.00 0.00 -0.01 0.09 0.05 4 6 0.00 -0.06 0.02 0.00 0.00 0.00 -0.01 -0.09 0.05 5 6 -0.06 0.04 0.08 0.00 0.00 0.00 0.06 0.06 -0.05 6 1 0.15 0.05 -0.32 0.01 0.00 -0.01 -0.18 0.04 0.10 7 6 -0.06 -0.05 0.06 0.00 0.00 0.00 -0.01 0.07 0.00 8 1 0.11 0.23 -0.08 0.01 0.00 0.00 -0.02 -0.20 0.10 9 1 0.06 0.18 -0.09 0.01 0.01 -0.01 -0.12 -0.24 0.05 10 6 0.06 -0.05 -0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 11 1 -0.11 0.23 0.08 -0.01 0.00 0.00 -0.02 0.20 0.10 12 1 -0.06 0.18 0.09 -0.01 0.01 0.01 -0.12 0.24 0.05 13 1 -0.06 0.40 0.25 0.00 0.01 0.01 -0.01 -0.12 -0.08 14 1 0.06 0.40 -0.25 0.00 0.01 -0.01 -0.01 0.12 -0.08 15 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 0.03 16 1 0.00 -0.03 0.00 0.00 0.69 0.00 0.05 0.00 -0.07 17 1 0.00 -0.04 0.00 0.00 0.65 0.00 0.01 0.00 0.03 18 8 0.00 0.00 0.00 0.04 0.02 -0.02 0.02 0.03 -0.01 19 8 0.00 0.00 0.00 -0.04 0.02 0.02 0.02 -0.03 -0.01 20 6 0.00 0.00 0.00 0.05 -0.03 -0.04 -0.07 0.23 0.01 21 1 0.00 0.00 0.00 -0.10 0.15 0.05 0.41 -0.16 -0.17 22 6 0.00 0.00 0.00 -0.05 -0.03 0.04 -0.07 -0.23 0.01 23 1 0.00 0.00 0.00 0.10 0.15 -0.05 0.41 0.16 -0.17 46 47 48 A A A Frequencies -- 1483.5666 1518.1598 1539.0035 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3950 1.4916 1.6964 IR Inten -- 9.6878 0.8050 9.8813 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.13 0.00 0.01 0.01 0.01 -0.01 -0.02 2 1 0.22 -0.01 -0.48 0.01 0.01 -0.02 -0.02 -0.01 0.01 3 6 0.02 0.12 -0.04 0.01 -0.01 -0.02 0.00 0.04 0.02 4 6 0.02 -0.12 -0.04 -0.01 -0.01 0.02 0.00 -0.04 0.02 5 6 -0.06 0.00 0.13 0.00 0.01 -0.01 0.01 0.01 -0.02 6 1 0.22 0.01 -0.48 -0.01 0.01 0.02 -0.02 0.01 0.01 7 6 0.01 -0.03 -0.01 0.03 -0.04 -0.03 -0.04 0.04 0.04 8 1 0.11 0.10 -0.09 -0.45 0.21 -0.01 0.44 -0.23 0.02 9 1 0.06 0.07 -0.08 -0.01 0.24 0.43 0.00 -0.25 -0.42 10 6 0.01 0.03 -0.01 -0.03 -0.04 0.03 -0.04 -0.04 0.04 11 1 0.11 -0.10 -0.09 0.45 0.21 0.01 0.44 0.23 0.02 12 1 0.06 -0.07 -0.08 0.01 0.24 -0.43 0.00 0.25 -0.42 13 1 0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 -0.03 -0.02 14 1 0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 0.03 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 16 1 0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 0.03 17 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 21 1 0.04 -0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 0.05 22 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 23 1 0.04 0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 0.05 49 50 51 A A A Frequencies -- 1568.9676 1573.4399 1613.1566 Red. masses -- 2.6844 1.2366 3.8026 Frc consts -- 3.8933 1.8038 5.8303 IR Inten -- 18.6523 1.1683 1.7838 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 -0.09 0.01 -0.02 -0.02 -0.08 0.09 0.21 2 1 -0.03 -0.08 0.00 -0.01 -0.02 0.00 0.15 0.10 -0.24 3 6 -0.02 0.19 0.09 0.00 0.05 0.02 0.07 -0.12 -0.21 4 6 -0.02 -0.19 0.09 0.00 -0.05 0.02 -0.07 -0.12 0.21 5 6 0.03 0.08 -0.09 0.01 0.02 -0.02 0.08 0.09 -0.21 6 1 -0.03 0.08 0.00 -0.01 0.02 0.00 -0.15 0.10 0.24 7 6 0.02 0.02 -0.01 0.00 0.01 0.00 0.02 -0.01 -0.03 8 1 -0.31 0.01 0.06 -0.07 0.00 0.02 0.21 0.00 -0.07 9 1 -0.06 0.04 0.26 -0.01 0.00 0.06 0.03 -0.05 -0.13 10 6 0.02 -0.02 -0.01 0.00 -0.01 0.00 -0.02 -0.01 0.03 11 1 -0.31 -0.01 0.06 -0.07 0.00 0.02 -0.21 0.00 0.07 12 1 -0.06 -0.04 0.26 -0.01 0.00 0.06 -0.03 -0.05 0.13 13 1 0.01 -0.17 -0.13 0.00 -0.04 -0.03 0.00 0.44 0.09 14 1 0.01 0.17 -0.13 0.00 0.04 -0.03 0.00 0.44 -0.09 15 6 0.06 0.00 -0.03 -0.08 0.00 0.03 0.00 0.00 0.00 16 1 -0.23 0.00 0.36 0.38 0.00 -0.57 0.00 0.00 0.00 17 1 -0.39 0.00 -0.13 0.66 0.00 0.19 0.00 0.00 0.00 18 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 20 6 0.00 -0.13 -0.01 0.01 -0.05 -0.01 -0.01 0.00 0.00 21 1 -0.08 0.05 0.13 -0.04 0.02 0.04 0.02 0.01 0.02 22 6 0.00 0.13 -0.01 0.01 0.05 -0.01 0.01 0.00 0.00 23 1 -0.08 -0.05 0.13 -0.04 -0.02 0.04 -0.02 0.01 -0.02 52 53 54 A A A Frequencies -- 2966.6789 3016.5053 3032.3319 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5606 5.6902 5.7451 IR Inten -- 203.6943 36.2138 76.4865 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 7 6 0.00 0.00 0.00 0.04 -0.03 -0.02 -0.03 0.03 0.02 8 1 0.00 0.00 -0.01 0.09 0.13 0.36 -0.10 -0.15 -0.41 9 1 0.01 0.00 0.00 -0.53 0.18 -0.15 0.49 -0.17 0.14 10 6 0.00 0.00 0.00 -0.04 -0.03 0.02 -0.03 -0.03 0.02 11 1 0.00 0.00 -0.01 -0.09 0.13 -0.36 -0.10 0.16 -0.43 12 1 0.01 0.00 0.00 0.53 0.18 0.15 0.48 0.16 0.14 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 17 1 0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4221 3058.2867 3111.5571 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2507 IR Inten -- 3.7345 54.7718 40.9591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 6 -0.04 -0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 8 1 0.11 0.21 0.54 0.10 0.19 0.49 0.00 0.00 0.00 9 1 0.35 -0.13 0.08 0.42 -0.15 0.10 0.00 0.00 0.00 10 6 0.04 -0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 11 1 -0.11 0.20 -0.53 0.10 -0.19 0.49 0.00 0.00 0.00 12 1 -0.37 -0.13 -0.09 0.42 0.15 0.10 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.09 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.07 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 0.96 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 58 59 60 A A A Frequencies -- 3160.3560 3163.3327 3182.8123 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0106 2.4051 29.6776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.03 0.00 2 1 0.08 0.62 0.03 0.09 0.67 0.03 -0.04 -0.31 -0.02 3 6 0.01 0.01 -0.02 0.01 0.01 -0.01 0.02 0.02 -0.04 4 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 -0.02 0.02 0.04 5 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 0.03 0.00 6 1 -0.09 0.62 -0.03 0.09 -0.66 0.03 0.04 -0.31 0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 -0.01 9 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 0.01 12 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 13 1 -0.13 -0.16 0.24 -0.08 -0.11 0.16 -0.26 -0.31 0.49 14 1 0.13 -0.16 -0.24 -0.08 0.10 0.16 0.26 -0.31 -0.49 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6445 3240.2206 3259.6037 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7379 6.9027 IR Inten -- 25.2830 0.3591 8.2304 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 3 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 17 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 21 1 0.00 0.00 0.00 0.21 0.43 -0.52 -0.20 -0.44 0.51 22 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 23 1 0.00 0.00 0.00 -0.21 0.43 0.51 -0.20 0.44 0.51 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 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 -- 923.872051806.473981945.98923 X 0.99964 0.00000 -0.02683 Y 0.00000 1.00000 -0.00001 Z 0.02683 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95345 0.99904 0.92742 1 imaginary frequencies ignored. Zero-point vibrational energy 507887.6 (Joules/Mol) 121.38805 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.80 160.14 189.70 233.98 241.33 (Kelvin) 334.59 380.66 562.78 759.01 790.30 838.21 859.49 1008.57 1071.33 1123.96 1176.32 1177.46 1205.11 1222.08 1247.13 1332.12 1383.33 1383.72 1398.68 1450.48 1463.08 1474.66 1513.38 1542.84 1554.12 1599.01 1674.70 1708.77 1714.06 1724.83 1744.68 1775.34 1856.87 1877.61 1904.97 1971.54 2021.69 2100.06 2102.40 2134.52 2184.29 2214.28 2257.39 2263.83 2320.97 4268.38 4340.07 4362.84 4364.41 4400.19 4476.83 4547.04 4551.32 4579.35 4602.13 4661.95 4689.84 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158440 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= -500.332147 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.628 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.096 Vibration 1 0.597 1.971 4.272 Vibration 2 0.607 1.940 3.246 Vibration 3 0.612 1.922 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 0.132753D-72 -72.876957 -167.805395 Total V=0 0.126181D+17 16.100995 37.073912 Vib (Bot) 0.279142D-86 -86.554175 -199.298353 Vib (Bot) 1 0.313173D+01 0.495784 1.141585 Vib (Bot) 2 0.183966D+01 0.264737 0.609580 Vib (Bot) 3 0.154549D+01 0.189065 0.435338 Vib (Bot) 4 0.124215D+01 0.094175 0.216845 Vib (Bot) 5 0.120233D+01 0.080022 0.184258 Vib (Bot) 6 0.845993D+00 -0.072633 -0.167244 Vib (Bot) 7 0.732482D+00 -0.135203 -0.311317 Vib (Bot) 8 0.458599D+00 -0.338567 -0.779580 Vib (Bot) 9 0.303857D+00 -0.517331 -1.191198 Vib (Bot) 10 0.285900D+00 -0.543785 -1.252112 Vib (Bot) 11 0.260886D+00 -0.583549 -1.343672 Vib (Bot) 12 0.250632D+00 -0.600963 -1.383769 Vib (V=0) 0.265325D+03 2.423778 5.580954 Vib (V=0) 1 0.367139D+01 0.564831 1.300571 Vib (V=0) 2 0.240640D+01 0.381367 0.878130 Vib (V=0) 3 0.212435D+01 0.327227 0.753468 Vib (V=0) 4 0.183901D+01 0.264584 0.609226 Vib (V=0) 5 0.180215D+01 0.255790 0.588979 Vib (V=0) 6 0.148270D+01 0.171054 0.393866 Vib (V=0) 7 0.138686D+01 0.142034 0.327046 Vib (V=0) 8 0.117846D+01 0.071316 0.164211 Vib (V=0) 9 0.108509D+01 0.035465 0.081662 Vib (V=0) 10 0.107597D+01 0.031799 0.073221 Vib (V=0) 11 0.106397D+01 0.026929 0.062007 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 0.645117D+06 5.809638 13.377187 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000017 -0.000001019 -0.000001796 2 1 0.000000928 -0.000000120 0.000001388 3 6 0.000000902 0.000000268 0.000000044 4 6 -0.000002961 -0.000000043 -0.000003279 5 6 0.000003611 0.000002000 0.000005076 6 1 -0.000001067 -0.000000023 -0.000000954 7 6 0.000000592 0.000001778 -0.000001781 8 1 -0.000001150 0.000000831 -0.000001593 9 1 0.000000036 0.000000589 -0.000001625 10 6 -0.000000855 -0.000003847 -0.000002198 11 1 -0.000000866 -0.000000526 -0.000001218 12 1 0.000000139 -0.000000922 -0.000001029 13 1 0.000001143 0.000000565 -0.000000272 14 1 0.000001691 0.000000408 0.000000387 15 6 0.000002206 0.000036405 -0.000001377 16 1 -0.000002131 0.000004952 0.000003800 17 1 0.000003290 -0.000003295 0.000002007 18 8 0.000022308 -0.000024056 -0.000000047 19 8 -0.000015722 -0.000021709 -0.000001835 20 6 0.000000140 0.000003016 -0.000003999 21 1 0.000003678 0.000001595 0.000003066 22 6 -0.000012046 0.000000977 0.000008752 23 1 -0.000003850 0.000002176 -0.000001518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036405 RMS 0.000007234 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022490 RMS 0.000003021 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03048 0.00063 0.00209 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05213 0.05369 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08442 0.09061 Eigenvalues --- 0.09927 0.10479 0.10637 0.11630 0.11815 Eigenvalues --- 0.11895 0.13271 0.14273 0.18201 0.19477 Eigenvalues --- 0.24539 0.25587 0.26775 0.27962 0.28371 Eigenvalues --- 0.31353 0.31973 0.32373 0.32974 0.33210 Eigenvalues --- 0.33249 0.33664 0.34740 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40581 Eigenvalues --- 0.42544 0.43450 0.44316 Eigenvectors required to have negative eigenvalues: R11 R4 D81 D79 D72 1 -0.56946 -0.56942 0.17309 -0.17305 -0.15258 D70 D30 D3 D35 D12 1 0.15253 -0.12041 0.12040 0.11464 -0.11463 Angle between quadratic step and forces= 78.19 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021444 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R2 2.61304 0.00000 0.00000 0.00002 0.00002 2.61306 R3 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R4 4.34844 0.00000 0.00000 -0.00012 -0.00012 4.34833 R5 2.66723 0.00000 0.00000 -0.00001 -0.00001 2.66722 R6 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R7 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R8 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R11 4.34828 0.00000 0.00000 0.00004 0.00004 4.34832 R12 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94355 R15 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R16 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R17 2.08726 0.00000 0.00000 -0.00001 -0.00001 2.08725 R18 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 R19 2.68428 0.00002 0.00000 0.00011 0.00011 2.68440 R20 2.68448 -0.00002 0.00000 -0.00009 -0.00009 2.68440 R21 2.63217 -0.00001 0.00000 -0.00005 -0.00005 2.63212 R22 2.63214 0.00000 0.00000 -0.00002 -0.00002 2.63212 R23 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04356 R24 2.61424 0.00000 0.00000 0.00000 0.00000 2.61425 R25 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 A1 2.07697 0.00000 0.00000 -0.00002 -0.00002 2.07695 A2 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A3 1.73622 0.00000 0.00000 0.00004 0.00004 1.73626 A4 2.10606 0.00000 0.00000 0.00001 0.00001 2.10607 A5 1.69850 0.00000 0.00000 -0.00001 -0.00001 1.69849 A6 1.64393 0.00000 0.00000 0.00001 0.00001 1.64393 A7 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A8 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A9 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A10 2.06894 0.00000 0.00000 0.00000 0.00000 2.06893 A11 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 A12 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A13 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A14 2.10609 0.00000 0.00000 -0.00002 -0.00002 2.10607 A15 1.69849 0.00000 0.00000 0.00000 0.00000 1.69849 A16 2.02367 0.00000 0.00000 0.00001 0.00001 2.02368 A17 1.73629 0.00000 0.00000 -0.00003 -0.00003 1.73626 A18 1.64392 0.00000 0.00000 0.00001 0.00001 1.64394 A19 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A20 1.88595 0.00000 0.00000 0.00002 0.00002 1.88597 A21 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A22 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A23 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A24 1.90563 0.00000 0.00000 0.00000 0.00000 1.90562 A25 1.96917 0.00000 0.00000 0.00001 0.00001 1.96917 A26 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A27 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A28 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93667 A29 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A30 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A31 1.93007 0.00000 0.00000 -0.00003 -0.00003 1.93005 A32 1.91792 0.00000 0.00000 0.00002 0.00002 1.91795 A33 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A34 1.91227 0.00000 0.00000 -0.00007 -0.00007 1.91220 A35 1.91216 0.00000 0.00000 0.00004 0.00004 1.91220 A36 1.87257 0.00000 0.00000 0.00003 0.00003 1.87260 A37 1.84718 -0.00001 0.00000 0.00003 0.00003 1.84721 A38 1.84711 0.00000 0.00000 0.00010 0.00010 1.84721 A39 1.78484 0.00000 0.00000 0.00000 0.00000 1.78483 A40 1.54606 0.00000 0.00000 -0.00001 -0.00001 1.54605 A41 1.86840 0.00000 0.00000 -0.00002 -0.00002 1.86838 A42 2.03267 0.00000 0.00000 -0.00002 -0.00002 2.03264 A43 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A44 2.22085 0.00000 0.00000 0.00003 0.00003 2.22089 A45 1.78481 0.00000 0.00000 0.00002 0.00002 1.78483 A46 1.86836 0.00000 0.00000 0.00002 0.00002 1.86838 A47 1.54600 0.00000 0.00000 0.00005 0.00005 1.54605 A48 1.90152 0.00000 0.00000 0.00003 0.00003 1.90156 A49 2.03266 0.00000 0.00000 -0.00002 -0.00002 2.03264 A50 2.22096 0.00000 0.00000 -0.00007 -0.00007 2.22089 D1 -2.98724 0.00000 0.00000 0.00000 0.00000 -2.98724 D2 -0.09516 0.00000 0.00000 -0.00004 -0.00004 -0.09520 D3 0.58092 0.00000 0.00000 0.00004 0.00004 0.58096 D4 -2.81018 0.00000 0.00000 0.00000 0.00000 -2.81018 D5 -1.15238 0.00000 0.00000 0.00003 0.00003 -1.15234 D6 1.73970 0.00000 0.00000 0.00000 0.00000 1.73970 D7 0.83019 0.00000 0.00000 0.00020 0.00020 0.83039 D8 -1.16947 0.00000 0.00000 0.00019 0.00019 -1.16928 D9 3.00516 0.00000 0.00000 0.00019 0.00019 3.00534 D10 -2.72558 0.00000 0.00000 0.00015 0.00015 -2.72542 D11 1.55795 0.00000 0.00000 0.00014 0.00014 1.55809 D12 -0.55062 0.00000 0.00000 0.00014 0.00014 -0.55047 D13 -0.96168 0.00000 0.00000 0.00015 0.00015 -0.96153 D14 -2.96134 0.00000 0.00000 0.00014 0.00014 -2.96120 D15 1.21329 0.00000 0.00000 0.00014 0.00014 1.21342 D16 1.11261 0.00000 0.00000 0.00009 0.00009 1.11270 D17 3.11052 0.00000 0.00000 0.00014 0.00014 3.11066 D18 -0.92581 0.00000 0.00000 0.00009 0.00009 -0.92572 D19 -1.00155 0.00000 0.00000 0.00011 0.00011 -1.00145 D20 0.99635 0.00000 0.00000 0.00016 0.00016 0.99651 D21 -3.03997 0.00000 0.00000 0.00011 0.00011 -3.03987 D22 -3.12511 0.00000 0.00000 0.00009 0.00009 -3.12502 D23 -1.12720 0.00000 0.00000 0.00014 0.00014 -1.12706 D24 1.11966 0.00000 0.00000 0.00009 0.00009 1.11975 D25 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D26 2.89303 0.00000 0.00000 -0.00004 -0.00004 2.89298 D27 -2.89291 0.00000 0.00000 -0.00008 -0.00008 -2.89298 D28 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D29 2.98724 0.00000 0.00000 0.00001 0.00001 2.98724 D30 -0.58098 0.00000 0.00000 0.00002 0.00002 -0.58096 D31 1.15231 0.00000 0.00000 0.00003 0.00003 1.15234 D32 0.09527 0.00000 0.00000 -0.00006 -0.00006 0.09520 D33 2.81023 0.00000 0.00000 -0.00005 -0.00005 2.81018 D34 -1.73966 0.00000 0.00000 -0.00004 -0.00004 -1.73970 D35 0.55032 0.00000 0.00000 0.00016 0.00016 0.55048 D36 2.72527 0.00000 0.00000 0.00016 0.00016 2.72543 D37 -1.55825 0.00000 0.00000 0.00017 0.00017 -1.55809 D38 -3.00551 0.00000 0.00000 0.00017 0.00017 -3.00534 D39 -0.83057 0.00000 0.00000 0.00018 0.00018 -0.83039 D40 1.16910 0.00000 0.00000 0.00018 0.00018 1.16928 D41 -1.21357 0.00000 0.00000 0.00015 0.00015 -1.21342 D42 0.96137 0.00000 0.00000 0.00016 0.00016 0.96153 D43 2.96103 0.00000 0.00000 0.00016 0.00016 2.96120 D44 1.00130 0.00000 0.00000 0.00015 0.00015 1.00145 D45 3.03974 0.00000 0.00000 0.00013 0.00013 3.03987 D46 -0.99666 0.00000 0.00000 0.00015 0.00015 -0.99651 D47 -1.11285 0.00000 0.00000 0.00015 0.00015 -1.11270 D48 0.92560 0.00000 0.00000 0.00012 0.00012 0.92572 D49 -3.11080 0.00000 0.00000 0.00015 0.00015 -3.11066 D50 3.12488 0.00000 0.00000 0.00013 0.00013 3.12502 D51 -1.11986 0.00000 0.00000 0.00011 0.00011 -1.11975 D52 1.12693 0.00000 0.00000 0.00013 0.00013 1.12706 D53 0.00021 0.00000 0.00000 -0.00022 -0.00022 0.00000 D54 -2.16709 0.00000 0.00000 -0.00023 -0.00023 -2.16732 D55 2.09755 0.00000 0.00000 -0.00023 -0.00023 2.09732 D56 2.16754 0.00000 0.00000 -0.00023 -0.00023 2.16731 D57 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D58 -2.01831 0.00000 0.00000 -0.00024 -0.00024 -2.01855 D59 -2.09709 0.00000 0.00000 -0.00023 -0.00023 -2.09732 D60 2.01879 0.00000 0.00000 -0.00025 -0.00025 2.01855 D61 0.00024 0.00000 0.00000 -0.00025 -0.00025 0.00000 D62 1.78268 0.00000 0.00000 0.00057 0.00057 1.78324 D63 -2.37654 0.00000 0.00000 0.00050 0.00050 -2.37604 D64 -0.30198 0.00000 0.00000 0.00053 0.00053 -0.30144 D65 -1.78260 -0.00001 0.00000 -0.00065 -0.00065 -1.78325 D66 2.37668 0.00000 0.00000 -0.00065 -0.00065 2.37604 D67 0.30204 0.00000 0.00000 -0.00060 -0.00060 0.30144 D68 2.16087 0.00000 0.00000 -0.00022 -0.00022 2.16065 D69 0.18743 0.00000 0.00000 -0.00026 -0.00026 0.18717 D70 -2.47159 0.00000 0.00000 -0.00015 -0.00015 -2.47174 D71 -2.16111 0.00000 0.00000 0.00046 0.00046 -2.16065 D72 2.47127 0.00000 0.00000 0.00047 0.00047 2.47174 D73 -0.18761 0.00000 0.00000 0.00044 0.00044 -0.18717 D74 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D75 1.91807 0.00000 0.00000 -0.00013 -0.00013 1.91794 D76 -1.77261 0.00000 0.00000 -0.00024 -0.00024 -1.77285 D77 -1.91777 0.00000 0.00000 -0.00017 -0.00017 -1.91794 D78 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D79 2.59262 0.00000 0.00000 -0.00023 -0.00023 2.59239 D80 1.77304 0.00000 0.00000 -0.00019 -0.00019 1.77285 D81 -2.59225 0.00000 0.00000 -0.00014 -0.00014 -2.59239 D82 0.00025 0.00000 0.00000 -0.00024 -0.00024 0.00000 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001258 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-8.240299D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,7) 1.5146 -DE/DX = 0.0 ! ! R4 R(1,22) 2.3011 -DE/DX = 0.0 ! ! R5 R(3,4) 1.4114 -DE/DX = 0.0 ! ! R6 R(3,13) 1.0871 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3828 -DE/DX = 0.0 ! ! R8 R(4,14) 1.0871 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0889 -DE/DX = 0.0 ! ! R10 R(5,10) 1.5146 -DE/DX = 0.0 ! ! R11 R(5,20) 2.301 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0983 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0987 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5577 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0983 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0987 -DE/DX = 0.0 ! ! R17 R(15,16) 1.1045 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0936 -DE/DX = 0.0 ! ! R19 R(15,18) 1.4205 -DE/DX = 0.0 ! ! R20 R(15,19) 1.4206 -DE/DX = 0.0 ! ! R21 R(18,22) 1.3929 -DE/DX = 0.0 ! ! R22 R(19,20) 1.3929 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0814 -DE/DX = 0.0 ! ! R24 R(20,22) 1.3834 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0814 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.0019 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.9489 -DE/DX = 0.0 ! ! A3 A(2,1,22) 99.4782 -DE/DX = 0.0 ! ! A4 A(3,1,7) 120.6681 -DE/DX = 0.0 ! ! A5 A(3,1,22) 97.3168 -DE/DX = 0.0 ! ! A6 A(7,1,22) 94.1902 -DE/DX = 0.0 ! ! A7 A(1,3,4) 118.5412 -DE/DX = 0.0 ! ! A8 A(1,3,13) 120.1313 -DE/DX = 0.0 ! ! A9 A(4,3,13) 119.7622 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.5413 -DE/DX = 0.0 ! ! A11 A(3,4,14) 119.7615 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.1305 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.9999 -DE/DX = 0.0 ! ! A14 A(4,5,10) 120.6701 -DE/DX = 0.0 ! ! A15 A(4,5,20) 97.3165 -DE/DX = 0.0 ! ! A16 A(6,5,10) 115.9477 -DE/DX = 0.0 ! ! A17 A(6,5,20) 99.4819 -DE/DX = 0.0 ! ! A18 A(10,5,20) 94.1898 -DE/DX = 0.0 ! ! A19 A(1,7,8) 110.165 -DE/DX = 0.0 ! ! A20 A(1,7,9) 108.0571 -DE/DX = 0.0 ! ! A21 A(1,7,10) 112.8259 -DE/DX = 0.0 ! ! A22 A(8,7,9) 105.3237 -DE/DX = 0.0 ! ! A23 A(8,7,10) 110.9629 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.1843 -DE/DX = 0.0 ! ! A25 A(5,10,7) 112.8249 -DE/DX = 0.0 ! ! A26 A(5,10,11) 110.1643 -DE/DX = 0.0 ! ! A27 A(5,10,12) 108.0588 -DE/DX = 0.0 ! ! A28 A(7,10,11) 110.9631 -DE/DX = 0.0 ! ! A29 A(7,10,12) 109.1846 -DE/DX = 0.0 ! ! A30 A(11,10,12) 105.3233 -DE/DX = 0.0 ! ! A31 A(16,15,17) 110.585 -DE/DX = 0.0 ! ! A32 A(16,15,18) 109.889 -DE/DX = 0.0 ! ! A33 A(16,15,19) 109.8903 -DE/DX = 0.0 ! ! A34 A(17,15,18) 109.5653 -DE/DX = 0.0 ! ! A35 A(17,15,19) 109.5587 -DE/DX = 0.0 ! ! A36 A(18,15,19) 107.2904 -DE/DX = 0.0 ! ! A37 A(15,18,22) 105.8355 -DE/DX = 0.0 ! ! A38 A(15,19,20) 105.8316 -DE/DX = 0.0 ! ! A39 A(5,20,19) 102.2635 -DE/DX = 0.0 ! ! A40 A(5,20,21) 88.5826 -DE/DX = 0.0 ! ! A41 A(5,20,22) 107.0514 -DE/DX = 0.0 ! ! A42 A(19,20,21) 116.4631 -DE/DX = 0.0 ! ! A43 A(19,20,22) 108.9508 -DE/DX = 0.0 ! ! A44 A(21,20,22) 127.2456 -DE/DX = 0.0 ! ! A45 A(1,22,18) 102.2622 -DE/DX = 0.0 ! ! A46 A(1,22,20) 107.0492 -DE/DX = 0.0 ! ! A47 A(1,22,23) 88.5791 -DE/DX = 0.0 ! ! A48 A(18,22,20) 108.9493 -DE/DX = 0.0 ! ! A49 A(18,22,23) 116.4626 -DE/DX = 0.0 ! ! A50 A(20,22,23) 127.2515 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -171.1561 -DE/DX = 0.0 ! ! D2 D(2,1,3,13) -5.4523 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) 33.2844 -DE/DX = 0.0 ! ! D4 D(7,1,3,13) -161.0117 -DE/DX = 0.0 ! ! D5 D(22,1,3,4) -66.0263 -DE/DX = 0.0 ! ! D6 D(22,1,3,13) 99.6776 -DE/DX = 0.0 ! ! D7 D(2,1,7,8) 47.5667 -DE/DX = 0.0 ! ! D8 D(2,1,7,9) -67.0055 -DE/DX = 0.0 ! ! D9 D(2,1,7,10) 172.1827 -DE/DX = 0.0 ! ! D10 D(3,1,7,8) -156.164 -DE/DX = 0.0 ! ! D11 D(3,1,7,9) 89.2638 -DE/DX = 0.0 ! ! D12 D(3,1,7,10) -31.5479 -DE/DX = 0.0 ! ! D13 D(22,1,7,8) -55.1 -DE/DX = 0.0 ! ! D14 D(22,1,7,9) -169.6722 -DE/DX = 0.0 ! ! D15 D(22,1,7,10) 69.5161 -DE/DX = 0.0 ! ! D16 D(2,1,22,18) 63.7478 -DE/DX = 0.0 ! ! D17 D(2,1,22,20) 178.2194 -DE/DX = 0.0 ! ! D18 D(2,1,22,23) -53.0451 -DE/DX = 0.0 ! ! D19 D(3,1,22,18) -57.3848 -DE/DX = 0.0 ! ! D20 D(3,1,22,20) 57.0868 -DE/DX = 0.0 ! ! D21 D(3,1,22,23) -174.1777 -DE/DX = 0.0 ! ! D22 D(7,1,22,18) -179.0555 -DE/DX = 0.0 ! ! D23 D(7,1,22,20) -64.584 -DE/DX = 0.0 ! ! D24 D(7,1,22,23) 64.1516 -DE/DX = 0.0 ! ! D25 D(1,3,4,5) 0.0065 -DE/DX = 0.0 ! ! D26 D(1,3,4,14) 165.7582 -DE/DX = 0.0 ! ! D27 D(13,3,4,5) -165.7514 -DE/DX = 0.0 ! ! D28 D(13,3,4,14) 0.0003 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 171.156 -DE/DX = 0.0 ! ! D30 D(3,4,5,10) -33.288 -DE/DX = 0.0 ! ! D31 D(3,4,5,20) 66.0225 -DE/DX = 0.0 ! ! D32 D(14,4,5,6) 5.4583 -DE/DX = 0.0 ! ! D33 D(14,4,5,10) 161.0144 -DE/DX = 0.0 ! ! D34 D(14,4,5,20) -99.6751 -DE/DX = 0.0 ! ! D35 D(4,5,10,7) 31.5312 -DE/DX = 0.0 ! ! D36 D(4,5,10,11) 156.1462 -DE/DX = 0.0 ! ! D37 D(4,5,10,12) -89.2814 -DE/DX = 0.0 ! ! D38 D(6,5,10,7) -172.203 -DE/DX = 0.0 ! ! D39 D(6,5,10,11) -47.5879 -DE/DX = 0.0 ! ! D40 D(6,5,10,12) 66.9844 -DE/DX = 0.0 ! ! D41 D(20,5,10,7) -69.5326 -DE/DX = 0.0 ! ! D42 D(20,5,10,11) 55.0825 -DE/DX = 0.0 ! ! D43 D(20,5,10,12) 169.6548 -DE/DX = 0.0 ! ! D44 D(4,5,20,19) 57.37 -DE/DX = 0.0 ! ! D45 D(4,5,20,21) 174.1644 -DE/DX = 0.0 ! ! D46 D(4,5,20,22) -57.1046 -DE/DX = 0.0 ! ! D47 D(6,5,20,19) -63.7614 -DE/DX = 0.0 ! ! D48 D(6,5,20,21) 53.033 -DE/DX = 0.0 ! ! D49 D(6,5,20,22) -178.236 -DE/DX = 0.0 ! ! D50 D(10,5,20,19) 179.0427 -DE/DX = 0.0 ! ! D51 D(10,5,20,21) -64.163 -DE/DX = 0.0 ! ! D52 D(10,5,20,22) 64.5681 -DE/DX = 0.0 ! ! D53 D(1,7,10,5) 0.0123 -DE/DX = 0.0 ! ! D54 D(1,7,10,11) -124.165 -DE/DX = 0.0 ! ! D55 D(1,7,10,12) 120.1806 -DE/DX = 0.0 ! ! D56 D(8,7,10,5) 124.1912 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) 0.0138 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) -115.6405 -DE/DX = 0.0 ! ! D59 D(9,7,10,5) -120.1544 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) 115.6683 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) 0.0139 -DE/DX = 0.0 ! ! D62 D(16,15,18,22) 102.1399 -DE/DX = 0.0 ! ! D63 D(17,15,18,22) -136.1659 -DE/DX = 0.0 ! ! D64 D(19,15,18,22) -17.3019 -DE/DX = 0.0 ! ! D65 D(16,15,19,20) -102.1352 -DE/DX = 0.0 ! ! D66 D(17,15,19,20) 136.1739 -DE/DX = 0.0 ! ! D67 D(18,15,19,20) 17.3057 -DE/DX = 0.0 ! ! D68 D(15,18,22,1) 123.8088 -DE/DX = 0.0 ! ! D69 D(15,18,22,20) 10.7389 -DE/DX = 0.0 ! ! D70 D(15,18,22,23) -141.6118 -DE/DX = 0.0 ! ! D71 D(15,19,20,5) -123.8225 -DE/DX = 0.0 ! ! D72 D(15,19,20,21) 141.5932 -DE/DX = 0.0 ! ! D73 D(15,19,20,22) -10.749 -DE/DX = 0.0 ! ! D74 D(5,20,22,1) 0.0102 -DE/DX = 0.0 ! ! D75 D(5,20,22,18) 109.8974 -DE/DX = 0.0 ! ! D76 D(5,20,22,23) -101.5632 -DE/DX = 0.0 ! ! D77 D(19,20,22,1) -109.8802 -DE/DX = 0.0 ! ! D78 D(19,20,22,18) 0.007 -DE/DX = 0.0 ! ! D79 D(19,20,22,23) 148.5463 -DE/DX = 0.0 ! ! D80 D(21,20,22,1) 101.5876 -DE/DX = 0.0 ! ! D81 D(21,20,22,18) -148.5252 -DE/DX = 0.0 ! ! D82 D(21,20,22,23) 0.0141 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RB3LYP|6-31G(d)|C9H12O2|JEF15|28-N ov-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||ex2endoTSblyp||0,1|C,1.1078680759,-1.3664418867,0.357903632 7|H,0.9703759042,-2.4453693277,0.3052540067|C,0.7853701797,-0.70586659 94,1.52908713|C,0.7854857686,0.7055720468,1.5292352508|C,1.1079603297, 1.36634607,0.358147418|H,0.9706234626,2.4453079142,0.3057758843|C,2.11 55960868,-0.7788215131,-0.608162941|H,1.9443680308,-1.1717590339,-1.61 93929631|H,3.1129046538,-1.1398337359,-0.321385448|C,2.1155342176,0.77 88458161,-0.608150868|H,1.9440305015,1.1717903946,-1.6193342323|H,3.11 28806262,1.1399380109,-0.3216112118|H,0.318615271,-1.2455408316,2.3492 272049|H,0.3188214033,1.2451390671,2.3494951728|C,-2.578840865,-0.0001 111467,0.1737513808|H,-3.4674140955,0.0000735697,-0.4823174841|H,-2.87 76052576,-0.0003391296,1.2257136556|O,-1.7805083675,-1.1440275366,-0.0 942616302|O,-1.7804232091,1.1440273137,-0.0936196648|C,-0.7166780627,0 .6918789464,-0.8708530681|H,-0.3888957161,1.3465697014,-1.6667038309|C ,-0.7166591059,-0.6915193846,-0.8711720027|H,-0.3886898322,-1.34591972 52,-1.6671783916||Version=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|R MSD=3.847e-009|RMSF=7.234e-006|ZeroPoint=0.1934442|Thermal=0.2029314|D ipole=0.0623206,-0.0000209,-0.4250329|DipoleDeriv=0.1646472,-0.1540904 ,-0.0429659,-0.0079029,0.1160585,0.0164867,0.0362515,-0.0082044,0.0083 202,0.0276346,0.0108642,0.0273111,-0.0154971,-0.1377411,0.0016962,0.03 4053,0.0167575,0.0400895,-0.1498324,0.2065029,-0.1192074,-0.0337539,-0 .0098868,-0.0164686,-0.1842035,-0.0268928,-0.0443945,-0.1498497,-0.206 47,-0.1193101,0.0338145,-0.0098622,0.0164787,-0.1842397,0.0269105,-0.0 444326,0.1646538,0.1541246,-0.0429145,0.0079312,0.1160757,-0.0164316,0 .036297,0.0081968,0.0083608,0.0276316,-0.0109069,0.0273068,0.01547,-0. 1377551,-0.0017391,0.0340485,-0.016807,0.040082,0.099407,-0.005697,0.0 604612,-0.0074282,-0.0026669,0.012847,-0.0213359,0.1018873,0.1861136,0 .031165,-0.0380586,-0.063787,-0.006073,-0.0196135,-0.0601539,0.0401255 ,-0.1070329,-0.149275,-0.2007907,0.1147268,-0.0052064,0.0145941,0.0250 46,0.0148732,-0.0048666,-0.0055963,0.0200062,0.0994092,0.005674,0.0604 813,0.0074105,-0.0026445,-0.0128751,-0.0213164,-0.1019108,0.1860952,0. 0311612,0.0380958,-0.0638467,0.0060978,-0.0196296,0.0601502,0.0400892, 0.1070415,-0.1492702,-0.2007929,-0.114728,-0.0051842,-0.0146325,0.0250 332,-0.0148561,-0.0048077,0.0056197,0.0200282,0.0593366,-0.0515954,0.1 214267,-0.019549,0.0108254,0.0631425,0.0559954,0.0594041,-0.0461932,0. 059358,0.0515609,0.1214427,0.0195277,0.0108374,-0.063141,0.0559914,-0. 059397,-0.0462128,1.3271356,-0.0000141,-0.002783,-0.0000885,0.6170521, 0.000013,-0.2257495,0.0000315,0.4946934,-0.3089265,0.0000205,-0.079372 3,0.000043,0.0166262,0.0000384,-0.1986304,0.0000336,-0.0929237,-0.0552 925,-0.0000058,0.0046363,-0.0000122,0.0306247,0.0000391,0.1141156,0.00 00365,-0.1334634,-1.2397122,-0.0273178,0.0569437,-0.0320208,-0.5101912 ,-0.0646103,0.5847507,0.1052277,-0.1915945,-1.2394575,0.0272308,0.0570 582,0.0318207,-0.5101091,0.0644033,0.5846686,-0.105347,-0.1916803,0.72 28671,-0.254906,-0.0151979,-0.5371535,0.1342248,-0.0451846,-0.4150359, 0.0983989,0.077351,0.0035913,0.038794,0.0188889,-0.0000255,0.0616745,0 .0385125,0.0292832,0.0956873,-0.034487,0.7230393,0.254978,-0.0150642,0 .5373937,0.1343027,0.0452315,-0.4147723,-0.0984208,0.0772732,0.0036169 ,-0.0387824,0.0188827,0.000034,0.0617188,-0.0384521,0.0292883,-0.09562 38,-0.0344861|Polar=113.241195,0.0009058,96.18676,2.2829686,-0.0000516 ,95.3363964|PG=C01 [X(C9H12O2)]|NImag=1||0.25084127,0.05483480,0.66697 326,-0.21522024,0.13439990,0.48531613,-0.04268263,-0.03659394,0.008482 67,0.04104307,-0.04055840,-0.32768231,-0.01782620,0.04312133,0.3464251 1,0.00861838,-0.01102938,-0.05134435,-0.01061651,0.01804401,0.05145645 ,-0.08472545,0.02678054,0.08218151,0.00291215,-0.00222262,-0.00289324, 0.23428772,0.04135500,-0.17308030,-0.07634954,0.00559399,-0.01153036,- 0.03096664,0.04385296,0.65085087,0.10291454,-0.13323349,-0.28638987,0. 00021187,0.00225670,0.00325419,-0.21279951,-0.00518942,0.64386385,0.00 223743,0.00795674,-0.01273946,0.00664767,-0.00063327,0.00470895,-0.071 20079,0.02159055,0.03179911,0.23425455,-0.01193743,-0.03519276,-0.0691 9063,0.00190914,0.00061454,-0.00073652,-0.02163785,-0.30417408,0.02857 988,-0.04375874,0.65086020,0.00323871,-0.02561513,0.02377993,0.0017273 7,-0.00325541,-0.00440929,0.03179091,-0.02862604,-0.10800161,-0.212781 30,0.00523018,0.64387441,-0.00926564,0.00183467,-0.01444307,-0.0000211 0,-0.00021455,0.00069188,0.00223581,0.01193949,0.00324772,-0.08471914, -0.04137866,0.10290305,0.25078972,-0.00183194,-0.00522266,0.00706198,0 .00192202,0.00045416,0.00072051,-0.00795610,-0.03521014,0.02560325,-0. 02679521,-0.17311154,0.13323961,-0.05474403,0.66703585,-0.01443811,-0. 00705331,-0.04411523,0.00101886,0.00011670,-0.00074405,-0.01273302,0.0 6917732,0.02379808,0.08216688,0.07635763,-0.28634662,-0.21523337,-0.13 431501,0.48528990,-0.00002123,-0.00192266,0.00101805,-0.00030425,0.000 20469,-0.00031940,0.00664815,-0.00191018,0.00172614,0.00291150,-0.0055 9248,0.00021086,-0.04267031,0.03654877,0.00849171,0.04103093,0.0002143 7,0.00045454,-0.00011661,-0.00020452,0.00000572,-0.00012444,0.00063162 ,0.00061370,0.00325597,0.00222083,-0.01153684,-0.00226012,0.04051604,- 0.32769743,0.01775342,-0.04307570,0.34644359,0.00069196,-0.00072025,-0 .00074457,-0.00031935,0.00012446,0.00004883,0.00470819,0.00073733,-0.0 0440897,-0.00288808,0.03096528,0.00326027,0.00862825,0.01095543,-0.051 33963,-0.01062810,-0.01796657,0.05144993,-0.11746722,-0.03420377,0.068 77236,-0.00075954,0.00082168,0.00067141,-0.00339590,-0.00469463,0.0040 6093,-0.00023831,0.00120536,-0.00373702,0.00273846,0.02173851,0.000947 86,-0.00312675,0.00108734,0.00282755,0.52306519,-0.03137398,-0.1080501 3,0.01822788,-0.02259537,-0.00828585,0.01942247,0.00953443,0.01843168, -0.00196025,0.00058818,-0.00458340,0.00483585,0.01094353,-0.01671079,- 0.01073240,-0.00208333,0.00068720,-0.00161220,-0.02504067,0.45860680,0 .05889264,0.02643709,-0.12067871,-0.00039834,-0.00179266,0.00255575,0. 02245359,0.00357511,-0.02590267,-0.00258566,0.00699493,-0.00383542,-0. 00359374,-0.02060962,0.00708356,0.00391296,-0.00115072,-0.00142804,0.0 3002782,0.03416506,0.55337059,0.00130623,0.01013733,0.02363250,0.00048 235,0.00000512,-0.00103405,-0.00140453,-0.00302716,0.00282663,0.000150 78,-0.00022793,-0.00018869,-0.00020197,0.00074725,-0.00002335,-0.00015 047,0.00010435,0.00001999,-0.05606725,-0.01478321,-0.04197885,0.062093 83,0.00431224,0.00626242,0.01045038,0.00055232,0.00040284,-0.00035046, -0.00233363,0.00076227,0.00184362,0.00008083,-0.00101714,0.00065005,-0 .00178990,-0.00324562,0.00051485,0.00061384,-0.00056880,-0.00089242,-0 .01521945,-0.08101125,-0.08091819,0.01739338,0.08834526,-0.00158949,-0 .00793162,-0.01975781,0.00032880,0.00041497,0.00061268,0.00182379,0.00 374193,-0.00235350,-0.00027956,0.00109321,0.00049710,0.00066532,-0.000 09751,0.00066243,-0.00028501,-0.00003274,-0.00021744,-0.04008113,-0.08 224606,-0.26223099,0.04201023,0.08639223,0.28665409,-0.02243248,0.0049 8946,0.00135341,0.00034670,-0.00047872,0.00015726,0.00087714,-0.003599 73,-0.00232893,0.00032769,0.00226686,-0.00103894,0.00058790,-0.0004811 4,0.00131538,-0.00013720,-0.00007463,-0.00011124,-0.25516295,0.0768038 0,-0.06623218,-0.00548424,0.00129398,-0.00323120,0.27865734,-0.0112116 3,0.00527860,-0.00166151,0.00062616,0.00011119,-0.00026140,-0.00053169 ,-0.00148221,-0.00095880,-0.00032155,0.00097638,-0.00100192,-0.0011211 3,-0.00324187,0.00274286,0.00150155,-0.00017595,-0.00045144,0.07201484 ,-0.07002023,0.02084186,-0.01063220,0.00373805,-0.00305785,-0.07673939 ,0.08328892,0.02263023,-0.00715100,0.00178440,-0.00066081,0.00003080,0 .00057180,0.00075712,0.00231245,0.00115872,-0.00014583,-0.00054595,0.0 0100551,0.00007316,-0.00041916,-0.00116083,0.00011901,-0.00001422,0.00 012828,-0.06282136,0.02119669,-0.06749234,-0.03002722,0.00929818,-0.00 972296,0.06807264,-0.02425789,0.07137526,0.00273973,-0.02174492,0.0009 4718,-0.00312818,-0.00108831,0.00282832,-0.00023881,-0.00120660,-0.003 73857,-0.00338918,0.00469560,0.00405683,-0.11744829,0.03418918,0.06877 933,-0.00075992,-0.00082242,0.00066896,-0.07261702,-0.00425977,0.00170 267,-0.00086101,-0.00525236,-0.00040191,0.00158372,0.02678934,0.000418 41,0.52309211,-0.01094673,-0.01671340,0.01072751,0.00208243,0.00068675 ,0.00161229,-0.00058700,-0.00458063,-0.00483613,-0.00953657,0.01843087 ,0.00196908,0.03136278,-0.10804684,-0.01823784,0.02259478,-0.00828500, -0.01942677,0.00427067,-0.16116237,-0.00286261,0.00043837,-0.01170422, 0.00238496,-0.00192019,-0.01572151,-0.00181801,0.02504184,0.45861638,- 0.00359672,0.02059866,0.00708488,0.00391098,0.00114991,-0.00142640,-0. 00258654,-0.00699280,-0.00383601,0.02244834,-0.00357158,-0.02590413,0. 05889718,-0.02644248,-0.12070327,-0.00039321,0.00179072,0.00255319,0.0 0169958,0.00286509,-0.08131729,0.00181020,-0.02667751,0.00277186,-0.00 008421,0.00794511,-0.00011837,0.03003617,-0.03416401,0.55333387,-0.000 20128,-0.00074661,-0.00002355,-0.00015051,-0.00010426,0.00001977,0.000 15089,0.00022810,-0.00018836,-0.00140401,0.00302532,0.00282705,0.00131 127,-0.01013563,0.02362773,0.00048197,-0.00000476,-0.00103375,-0.00086 197,-0.00043604,0.00180858,0.00139089,0.00028898,0.00027431,0.00027030 ,0.00062601,0.00033137,-0.05608794,0.01480345,-0.04203391,0.06211933,0 .00178902,-0.00324213,-0.00051406,-0.00061314,-0.00056873,0.00089176,- 0.00008123,-0.00101741,-0.00065013,0.00233303,0.00076339,-0.00184348,- 0.00431629,0.00626274,-0.01044438,-0.00055209,0.00040243,0.00035100,0. 00526363,-0.01170446,0.02667503,-0.00028872,0.00146281,0.00020780,-0.0 0017461,-0.00399855,0.00060165,0.01524060,-0.08101239,0.08090939,-0.01 741827,0.08834419,0.00066615,0.00009784,0.00066216,-0.00028501,0.00003 294,-0.00021752,-0.00027984,-0.00109291,0.00049714,0.00182271,-0.00374 277,-0.00235504,-0.00159181,0.00793423,-0.01976364,0.00032895,-0.00041 511,0.00061245,-0.00040094,-0.00238490,0.00277149,0.00027439,-0.000207 88,0.00234352,0.00069252,-0.00003162,0.00046525,-0.04013755,0.08224013 ,-0.26220100,0.04206961,-0.08638563,0.28662365,0.00058824,0.00048151,0 .00131512,-0.00013698,0.00007481,-0.00011130,0.00032741,-0.00226574,-0 .00103913,0.00087639,0.00359926,-0.00232785,-0.02242624,-0.00499187,0. 00135641,0.00034749,0.00047877,0.00015716,0.00158677,0.00192235,-0.000 08427,0.00026962,0.00017435,0.00069246,0.00274527,0.00084699,0.0003984 1,-0.25518495,-0.07682365,-0.06618554,-0.00549321,-0.00129696,-0.00323 291,0.27867977,0.00112210,-0.00324470,-0.00274416,-0.00150222,-0.00017 615,0.00045185,0.00032133,0.00097648,0.00100166,0.00053171,-0.00148317 ,0.00095830,0.01120955,0.00527851,0.00165933,-0.00062571,0.00011184,0. 00026172,-0.02679079,-0.01572308,-0.00793425,-0.00062516,-0.00399560,0 .00003098,-0.00084726,0.00125341,0.00012533,-0.07203612,-0.07003225,-0 .02083195,0.01063223,0.00373901,0.00305540,0.07676231,0.08330175,0.000 07380,0.00041955,-0.00116182,0.00011926,0.00001415,0.00012846,-0.00014 580,0.00054717,0.00100632,0.00075558,-0.00231412,0.00115886,0.02263589 ,0.00715515,0.00177942,-0.00066115,-0.00003075,0.00057243,0.00041738,0 .00181941,-0.00011889,0.00033130,-0.00060136,0.00046442,0.00039847,-0. 00012462,0.00187575,-0.06277685,-0.02118640,-0.06746174,-0.03002711,-0 .00930017,-0.00971563,0.06802370,0.02424325,0.07134304,0.00067660,-0.0 0392463,0.00769770,-0.00358844,0.00113646,-0.00245339,-0.08906184,-0.0 6773737,0.10063219,0.00136671,0.00455255,0.00001068,0.00564677,-0.0005 1241,0.00261744,0.00032337,0.00014475,0.00012018,0.00478982,-0.0010378 2,0.00480829,-0.00074722,-0.00048191,0.00118988,0.00058856,0.00049973, -0.00097361,-0.00083092,0.00072106,-0.00035406,0.00001388,-0.00011534, -0.00011292,-0.00012949,-0.00001108,0.00009567,0.08522149,0.00940669,0 .01075510,-0.01278198,0.00073572,0.00085859,0.00072225,-0.06310932,-0. 12678462,0.10227460,-0.01419171,-0.01138179,0.02626138,0.00065012,-0.0 0562803,-0.00226019,-0.00002854,-0.00064524,0.00175408,-0.00084744,-0. 00088413,-0.00327912,0.00064663,0.00029913,-0.00080361,-0.00012227,-0. 00008403,0.00018702,0.00021606,-0.00027113,-0.00036144,-0.00003959,0.0 0012103,0.00012109,-0.00000406,0.00005762,0.00002030,0.06685164,0.1323 0048,0.01498319,0.01495361,-0.01427332,-0.00191624,0.00014089,0.000137 44,0.09722403,0.10052686,-0.21302960,-0.00106025,-0.00022010,0.0035709 4,0.00293460,-0.00075060,0.00305856,0.00014803,-0.00010443,0.00017651, -0.00008116,-0.00376219,-0.00119419,0.00091839,0.00030804,-0.00050650, 0.00032139,0.00011722,-0.00033248,-0.00065913,-0.00036671,0.00004985,- 0.00004076,0.00001427,-0.00005638,-0.00004181,0.00010492,0.00004425,-0 .10998689,-0.11100034,0.22281823,0.00564607,0.00051012,0.00261800,0.00 032342,-0.00014492,0.00011990,0.00136796,-0.00455348,0.00000551,-0.089 04144,0.06770937,0.10063466,0.00067661,0.00392387,0.00769618,-0.003588 79,-0.00113515,-0.00245337,-0.00083038,-0.00072082,-0.00035440,0.00001 389,0.00011534,-0.00011300,-0.00012957,0.00001108,0.00009551,0.0047905 9,0.00103629,0.00480824,-0.00074724,0.00048182,0.00119037,0.00058839,- 0.00049951,-0.00097372,-0.00222783,0.00035302,-0.00180078,0.08519880,- 0.00065304,-0.00562907,0.00225754,0.00002876,-0.00064490,-0.00175422,0 .01419034,-0.01137782,-0.02626470,0.06308163,-0.12676171,-0.10227349,- 0.00940810,0.01075585,0.01278662,-0.00073502,0.00085913,-0.00072165,-0 .00021572,-0.00027113,0.00036140,0.00003962,0.00012105,-0.00012105,0.0 0000410,0.00005762,-0.00002035,0.00084736,-0.00088575,0.00327861,-0.00 064657,0.00029907,0.00080375,0.00012202,-0.00008387,-0.00018684,-0.000 35208,0.00126504,0.00028723,-0.06682106,0.13227479,0.00293386,0.000748 31,0.00305908,0.00014802,0.00010427,0.00017618,-0.00105736,0.00021803, 0.00356551,0.09722142,-0.10052620,-0.21307642,0.01497902,-0.01494998,- 0.01427622,-0.00191628,-0.00014040,0.00013742,-0.00065893,0.00036678,0 .00004981,-0.00004074,-0.00001430,-0.00005643,-0.00004181,-0.00010490, 0.00004415,-0.00008089,0.00376189,-0.00119270,0.00091809,-0.00030783,- 0.00050642,0.00032147,-0.00011717,-0.00033274,-0.00180077,-0.00028664, -0.00017322,-0.10998344,0.11099923,0.22287119,-0.00250999,0.00032591,- 0.00131482,0.00028477,0.00000064,0.00005540,0.00015044,0.00219124,0.00 120469,0.00015072,-0.00219144,0.00120547,-0.00251034,-0.00032536,-0.00 131364,0.00028482,-0.00000070,0.00005540,-0.00039808,0.00014213,0.0006 3946,-0.00025928,-0.00005614,-0.00031285,0.00034791,-0.00001346,-0.000 16269,-0.00039837,-0.00014241,0.00063938,-0.00025953,0.00005624,-0.000 31283,0.00034767,0.00001373,-0.00016260,-0.00008095,-0.00009708,-0.000 04976,-0.00008102,0.00009714,-0.00004983,0.59698181,-0.00316913,-0.000 45257,-0.00026730,0.00042986,-0.00035910,0.00011603,0.00019157,0.00000 313,0.00363227,-0.00019253,0.00000300,-0.00363258,0.00317040,-0.000453 40,0.00026592,-0.00042980,-0.00035898,-0.00011603,-0.00033550,0.000444 87,-0.00072893,-0.00002673,-0.00013883,0.00009357,-0.00053311,-0.00030 204,0.00038228,0.00033567,0.00044498,0.00072900,0.00002693,-0.00013868 ,-0.00009371,0.00053315,-0.00030204,-0.00038248,0.00027511,-0.00021710 ,0.00034882,-0.00027508,-0.00021708,-0.00034880,-0.00008198,0.36735876 ,-0.00106022,-0.00025883,-0.00003568,0.00014521,-0.00006230,0.00009822 ,-0.00050170,0.00016494,-0.00001953,-0.00050211,-0.00016551,-0.0000218 5,-0.00105917,0.00025880,-0.00003613,0.00014483,0.00006198,0.00009798, -0.00014186,0.00007204,-0.00060691,-0.00009669,0.00012739,0.00028077,- 0.00037067,-0.00013101,0.00025411,-0.00014144,-0.00007174,-0.00060662, -0.00009659,-0.00012749,0.00028105,-0.00037024,0.00013070,0.00025411,- 0.00013985,0.00040117,-0.00029373,-0.00013981,-0.00040100,-0.00029356, -0.03244530,-0.00004009,0.66395840,0.00020272,-0.00032342,0.00091485,0 .00002593,0.00001353,0.00000939,0.00022228,-0.00023015,-0.00018230,0.0 0022242,0.00023006,-0.00018247,0.00020298,0.00032327,0.00091513,0.0000 2584,-0.00001358,0.00000933,-0.00020180,0.00006160,-0.00028264,0.00001 818,0.00000983,0.00004236,-0.00022562,-0.00007646,0.00007422,-0.000201 90,-0.00006162,-0.00028260,0.00001818,-0.00000980,0.00004235,-0.000225 62,0.00007644,0.00007425,-0.00001853,0.00003568,-0.00003200,-0.0000185 3,-0.00003564,-0.00003196,-0.19032104,0.00002870,-0.10749492,0.2193115 1,0.00092385,0.00011690,-0.00008303,-0.00011172,0.00005244,-0.00004624 ,-0.00012928,0.00011150,-0.00081700,0.00012971,0.00011156,0.00081712,- 0.00092392,0.00011686,0.00008370,0.00011166,0.00005238,0.00004617,0.00 017386,-0.00012090,0.00019680,0.00002167,0.00002390,-0.00001858,0.0001 5097,0.00007987,-0.00009341,-0.00017394,-0.00012090,-0.00019678,-0.000 02170,0.00002391,0.00001860,-0.00015094,0.00007987,0.00009346,-0.00004 201,0.00002467,-0.00000641,0.00004196,0.00002466,0.00000641,0.00002718 ,-0.04502251,0.00003158,-0.00004049,0.06205437,0.00054827,-0.00015390, 0.00061467,-0.00004767,0.00003956,-0.00000862,-0.00008359,-0.00055663, -0.00045005,-0.00008341,0.00055677,-0.00044962,0.00054801,0.00015383,0 .00061474,-0.00004763,-0.00003953,-0.00000859,-0.00004553,0.00001976,- 0.00009277,0.00002129,0.00000665,0.00004305,-0.00004864,-0.00001596,0. 00002762,-0.00004562,-0.00001981,-0.00009289,0.00002131,-0.00000664,0. 00004306,-0.00004871,0.00001599,0.00002768,0.00002498,-0.00005989,0.00 002017,0.00002496,0.00005987,0.00002014,-0.11281181,0.00003131,-0.1611 7400,0.12224724,-0.00002418,0.15204284,0.00014676,0.00002555,0.0001893 8,-0.00000233,-0.00001410,0.00000322,0.00009102,-0.00001860,-0.0000542 2,0.00009098,0.00001834,-0.00005434,0.00014669,-0.00002548,0.00018922, -0.00000234,0.00001411,0.00000321,-0.00003835,-0.00000233,-0.00000901, 0.00003198,-0.00001598,-0.00003655,-0.00004352,-0.00001399,-0.00001273 ,-0.00003833,0.00000230,-0.00000893,0.00003196,0.00001601,-0.00003657, -0.00004353,0.00001400,-0.00001272,-0.00004846,0.00012916,-0.00012967, -0.00004839,-0.00012901,-0.00012953,-0.06774064,-0.00000743,0.04694036 ,0.00872497,0.00000670,-0.02451114,0.07963392,0.00009021,-0.00003682,0 .00012470,-0.00002050,0.00003123,-0.00002891,0.00003836,0.00004506,-0. 00034478,-0.00003839,0.00004474,0.00034502,-0.00009041,-0.00003677,-0. 00012507,0.00002051,0.00003123,0.00002892,-0.00000740,-0.00004432,-0.0 0003833,-0.00000628,0.00002157,0.00005287,0.00000722,0.00002701,0.0000 1765,0.00000740,-0.00004433,0.00003839,0.00000625,0.00002155,-0.000052 92,-0.00000723,0.00002701,-0.00001767,-0.00000123,-0.00000905,0.000034 51,0.00000124,-0.00000908,-0.00003447,-0.00001080,-0.04936885,0.000060 34,-0.00000094,0.00647630,0.00000648,0.00001463,0.05902259,-0.00004620 ,0.00008649,-0.00009167,0.00001908,-0.00000265,-0.00000058,-0.00006999 ,-0.00001704,0.00007859,-0.00007007,0.00001699,0.00007894,-0.00004638, -0.00008644,-0.00009183,0.00001912,0.00000267,-0.00000055,-0.00000058, -0.00000797,0.00007806,-0.00002691,0.00000325,-0.00000930,0.00005797,0 .00001196,-0.00001457,-0.00000053,0.00000793,0.00007802,-0.00002689,-0 .00000324,-0.00000930,0.00005794,-0.00001192,-0.00001456,0.00002750,-0 .00005216,0.00003925,0.00002748,0.00005213,0.00003921,0.05792029,0.000 06190,-0.30887066,0.00343867,0.00000642,-0.01834011,-0.06997811,-0.000 05926,0.32243913,-0.01335230,-0.00411787,-0.00339040,0.00068233,0.0005 1854,0.00052775,-0.00237192,0.00709201,0.00804058,0.00109668,-0.005064 25,-0.00110573,-0.00009583,0.00067616,-0.00289502,-0.00003713,-0.00032 890,0.00000738,-0.00242843,0.00161697,-0.00203288,0.00009737,-0.000209 16,0.00042043,-0.00184973,-0.00094147,0.00103886,0.00054031,0.00080789 ,0.00024449,0.00017801,-0.00019202,0.00008337,-0.00002513,-0.00020153, -0.00028245,0.00020550,-0.00007900,-0.00043564,0.00000290,-0.00045171, -0.00019055,-0.13040482,0.05257612,0.01428841,-0.01965926,0.03574344,0 .00943564,-0.00975082,0.02032079,0.00678409,0.33989667,0.00433062,0.00 165834,0.00282588,-0.00141692,0.00084506,-0.00060223,0.00090184,-0.002 40460,-0.00253368,0.00201292,0.00351194,-0.00149637,0.00207339,0.00010 701,0.00460004,-0.00014585,0.00031103,-0.00006692,0.00049720,-0.000374 41,-0.00073514,0.00018204,0.00025280,0.00090080,0.00010029,0.00019438, 0.00045977,-0.00054496,-0.00021695,-0.00038659,0.00004649,0.00000951,- 0.00011633,-0.00038547,0.00019231,0.00014463,-0.00046729,0.00011782,-0 .00066412,-0.00019118,0.00004401,-0.00005777,0.03531838,-0.14118873,0. 00242058,0.01779779,-0.00946420,0.00137145,0.00701861,-0.00327614,-0.0 0505173,-0.01835188,0.35308527,-0.00277667,-0.00065477,-0.00266018,0.0 0055710,-0.00057773,-0.00000136,-0.00220247,0.00520772,0.00092571,0.00 161045,-0.00132894,0.00659576,-0.00369050,-0.00141024,-0.00326901,0.00 022436,-0.00004568,-0.00004481,-0.00027441,0.00003795,0.00064066,-0.00 028105,0.00001350,-0.00029434,0.00036222,0.00013082,-0.00016288,0.0005 0563,0.00037234,0.00015655,-0.00005178,0.00003851,0.00001321,0.0003573 8,-0.00013200,0.00007671,0.00023575,-0.00069605,0.00125137,0.00035438, 0.00018682,0.00028736,0.01998708,-0.00290452,-0.07465723,-0.00821891,0 .00556244,0.01355377,0.02135602,-0.02753486,0.00186169,-0.15420327,-0. 04169617,0.16599965,-0.00009435,-0.00067594,-0.00289092,-0.00003701,0. 00032887,0.00000743,0.00110115,0.00506029,-0.00110435,-0.00237358,-0.0 0709216,0.00803800,-0.01335346,0.00411858,-0.00338581,0.00068166,-0.00 051885,0.00052705,0.00053978,-0.00080806,0.00024451,0.00017769,0.00019 214,0.00008320,-0.00002500,0.00020150,-0.00028239,-0.00242889,-0.00161 727,-0.00203189,0.00009724,0.00020917,0.00042029,-0.00184954,0.0009413 4,0.00103904,0.00000274,0.00045167,-0.00019056,0.00020525,0.00007929,- 0.00043552,-0.13034250,-0.05250064,0.01423419,-0.01965161,-0.03573770, 0.00941619,-0.00975305,-0.02032294,0.00677056,0.02266318,-0.00968030,- 0.00839208,0.33982959,-0.00207120,0.00010803,-0.00459888,0.00014562,0. 00031094,0.00006693,-0.00201443,0.00351093,0.00149358,-0.00090131,-0.0 0240219,0.00253281,-0.00433091,0.00165895,-0.00282253,0.00141670,0.000 84422,0.00060218,0.00054489,-0.00021685,0.00038649,-0.00004657,0.00000 973,0.00011644,0.00038543,0.00019237,-0.00014453,-0.00049759,-0.000374 86,0.00073509,-0.00018252,0.00025279,-0.00090093,-0.00010080,0.0001946 7,-0.00045958,0.00019123,0.00004400,0.00005786,0.00046711,0.00011744,0 .00066352,-0.03524508,-0.14108145,-0.00248484,-0.01778597,-0.00945793, -0.00138376,-0.00703107,-0.00329158,0.00504572,0.00967891,-0.06066346, -0.01570105,0.01834045,0.35293673,-0.00368806,0.00141030,-0.00326854,0 .00022426,0.00004579,-0.00004476,0.00160823,0.00132641,0.00659438,-0.0 0220390,-0.00520575,0.00092363,-0.00277410,0.00065510,-0.00265890,0.00 055713,0.00057773,-0.00000108,0.00050575,-0.00037236,0.00015679,-0.000 05190,-0.00003846,0.00001331,0.00035736,0.00013204,0.00007689,-0.00027 494,-0.00003823,0.00064147,-0.00028154,-0.00001338,-0.00029499,0.00036 215,-0.00013057,-0.00016342,0.00035466,-0.00018717,0.00028763,0.000235 75,0.00069592,0.00125161,0.01994759,0.00283419,-0.07465320,-0.00822763 ,-0.00557661,0.01354497,0.02135011,0.02753058,0.00187721,-0.00838946,0 .01566580,0.00633139,-0.15418121,0.04184777,0.16608366,0.00870151,0.00 449867,0.02202832,-0.00122016,-0.00036791,-0.00064010,0.00402973,-0.02 851771,-0.00949925,0.00076618,0.03105044,-0.03096624,0.02874265,0.0062 0224,0.04698468,-0.00129850,0.00065133,-0.00071399,-0.00291419,-0.0001 2199,-0.00141098,-0.00009765,-0.00010230,-0.00062566,-0.00044573,-0.00 058287,0.00026858,-0.01772082,-0.00206392,-0.00311800,-0.00014492,-0.0 0005242,-0.00209578,-0.00106321,0.00116128,0.00033993,-0.00090234,-0.0 0059291,-0.00050963,-0.00167041,0.00054904,0.00013707,-0.03579607,-0.0 4484152,0.02946689,0.00114071,0.00482452,-0.00230290,0.00024560,0.0034 5727,-0.00270803,-0.03145324,-0.02258862,0.03783190,-0.14229095,0.0326 2289,0.07799604,0.29993579,0.03081946,-0.00440187,0.05296181,-0.002116 55,0.00017828,-0.00074685,0.00902447,-0.04484485,-0.02471321,0.0051468 0,0.04103600,-0.03302102,0.03748579,-0.00985425,0.05547857,-0.00803873 ,-0.00175331,-0.00439876,-0.00586931,0.00050740,-0.00325965,0.00040495 ,0.00007939,-0.00070608,-0.00243144,-0.00094739,0.00082614,-0.00553503 ,0.00068060,-0.00330714,0.00011093,-0.00011915,0.00027642,-0.00141564, 0.00078182,0.00098121,-0.00236323,-0.00014544,-0.00174584,-0.00262378, 0.00023181,-0.00162925,-0.01754427,0.00778624,0.01410153,-0.00090633,- 0.00239440,0.00092385,-0.00304855,-0.00557880,0.00147505,-0.02201675,- 0.04235309,0.02946459,0.07039048,-0.10779443,-0.04033022,0.00128451,0. 69130092,0.00944987,0.00087723,0.01557860,-0.00119783,0.00025421,-0.00 040143,-0.00183068,-0.01823531,-0.01696813,-0.00292590,0.02918772,-0.0 2883452,0.02556465,0.00465362,0.02421384,-0.00181408,-0.00016779,-0.00 057214,-0.00177837,0.00075045,-0.00135322,-0.00037924,-0.00039901,-0.0 0009101,-0.00084359,-0.00043767,0.00012476,-0.00213074,0.00075981,-0.0 0105537,0.00287570,-0.00042667,-0.00025093,0.00075906,-0.00032827,-0.0 0030715,-0.00088287,-0.00033036,-0.00052123,-0.00165534,-0.00031441,-0 .00140344,0.02526953,0.03321015,-0.01960271,-0.00133192,-0.00713919,-0 .00027519,0.00177887,0.00222145,0.00051335,0.03146680,0.01396854,-0.01 161318,0.09245056,-0.01916357,-0.09847728,-0.24428301,-0.18429762,0.40 858610,-0.00257549,-0.00031798,-0.00626899,0.00017765,-0.00003715,0.00 022345,-0.00185596,0.00581872,0.00133924,-0.00091129,-0.00408228,0.003 89346,-0.00649496,0.00159550,-0.01184256,0.00040394,-0.00028965,0.0001 4000,0.00076870,0.00028376,0.00035925,-0.00019434,0.00001803,0.0000313 3,0.00011943,-0.00012642,-0.00008195,0.00073537,0.00069847,-0.00276726 ,-0.00042075,-0.00036264,0.00148979,0.00054709,-0.00035572,0.00055099, 0.00026044,0.00001120,0.00021148,0.00021108,-0.00017314,0.00005643,-0. 00082318,0.00605726,0.00492880,-0.00036665,-0.00086985,0.00004659,-0.0 0093986,-0.00144872,0.00028077,0.00469361,0.00007416,0.00028444,-0.016 33947,-0.01607902,0.01844833,-0.05164563,-0.03697661,0.07334941,0.0727 3937,-0.00107097,-0.00055275,-0.00164716,0.00026615,-0.00005878,0.0001 5366,-0.00033169,0.00168131,-0.00003225,-0.00060971,-0.00153710,0.0014 4266,-0.00310850,0.00173126,-0.00422840,0.00027669,0.00008530,-0.00004 669,0.00030682,-0.00010733,0.00021053,0.00005822,-0.00009180,-0.000052 28,0.00010111,0.00005775,-0.00013062,0.00023532,-0.00008630,-0.0001564 6,0.00040382,0.00011190,0.00008569,0.00011625,-0.00006367,-0.00013815, 0.00011029,-0.00001000,0.00007684,0.00006176,-0.00001375,-0.00001917,0 .00186568,-0.00212101,-0.00202232,-0.00009803,-0.00018505,0.00007984,0 .00037241,0.00076204,-0.00004215,-0.00066721,-0.00395646,0.00047252,0. 00596764,0.01138827,-0.01087956,-0.04906706,-0.17059581,0.14426591,0.0 5508802,0.17013840,-0.00180126,-0.00038293,-0.00517944,0.00006530,-0.0 0001531,0.00011604,-0.00158782,0.00507837,0.00128358,-0.00084908,-0.00 458325,0.00416230,-0.00697836,0.00118660,-0.01237824,0.00029540,-0.000 59481,0.00001349,0.00052659,0.00041177,0.00030360,-0.00002145,0.000007 85,0.00023122,0.00016761,-0.00002190,0.00003506,0.00169487,0.00035435, 0.00029405,-0.00056809,-0.00005764,0.00091748,0.00031565,-0.00026833,0 .00038461,0.00020024,-0.00002463,0.00018729,0.00034421,-0.00006682,0.0 0014230,-0.00163427,-0.00115547,-0.00236349,-0.00008429,-0.00059886,0. 00030618,0.00069164,0.00085195,-0.00007582,0.00099653,-0.00267045,0.00 148640,0.00719057,0.00543256,-0.00807189,0.08982195,0.15387348,-0.1954 0208,-0.08486859,-0.14756513,0.20646983,0.02873228,-0.00621265,0.04698 103,-0.00129868,-0.00065089,-0.00071468,0.00076438,-0.03104109,-0.0309 6728,0.00403424,0.02851770,-0.00949150,0.00870260,-0.00450580,0.022024 45,-0.00122029,0.00036828,-0.00064012,-0.01771559,0.00206482,-0.003120 48,-0.00014339,0.00005277,-0.00209469,-0.00106292,-0.00116059,0.000339 93,-0.00291555,0.00012311,-0.00141098,-0.00009811,0.00010223,-0.000625 58,-0.00044553,0.00058271,0.00026899,-0.00167111,-0.00054872,0.0001366 1,-0.00090162,0.00059307,-0.00050916,-0.03579909,0.04482786,0.02948662 ,0.00114147,-0.00482347,-0.00230474,0.00024570,-0.00345772,-0.00271151 ,-0.14228623,-0.03265338,0.07797406,-0.03145311,0.02256885,0.03783969, -0.05811114,-0.05257966,-0.00309343,0.00321356,-0.00999732,-0.00292952 ,0.29997055,-0.03748419,-0.00983575,-0.05549029,0.00803810,-0.00175573 ,0.00439883,-0.00514262,0.04103909,0.03303678,-0.00902668,-0.04485439, 0.02471181,-0.03083091,-0.00438884,-0.05296677,0.00211695,0.00017793,0 .00074677,0.00553561,0.00067861,0.00330823,-0.00011169,-0.00012023,-0. 00027615,0.00141570,0.00078212,-0.00098073,0.00587080,0.00050644,0.003 25948,-0.00040435,0.00007914,0.00070639,0.00243167,-0.00094736,-0.0008 2678,0.00262558,0.00023088,0.00163065,0.00236239,-0.00014635,0.0017452 9,0.01753673,0.00780432,-0.01408880,0.00090756,-0.00239830,-0.00092518 ,0.00304727,-0.00557711,-0.00147854,-0.07043501,-0.10781832,0.04030678 ,0.02200529,-0.04232816,-0.02947423,0.05259682,-0.34538188,0.02209192, -0.00880569,-0.00642944,-0.01001714,-0.00124194,0.69118030,0.02555047, -0.00466242,0.02419822,-0.00181251,0.00016833,-0.00057138,-0.00292737, -0.02916859,-0.02882803,-0.00183042,0.01822595,-0.01695518,0.00944342, -0.00088090,0.01556102,-0.00119689,-0.00025385,-0.00040097,-0.00212990 ,-0.00075833,-0.00105289,0.00287377,0.00042581,-0.00025104,0.00075961, 0.00032843,-0.00030772,-0.00177704,-0.00074979,-0.00135116,-0.00037980 ,0.00039938,-0.00009107,-0.00084276,0.00043730,0.00012477,-0.00165506, 0.00031493,-0.00140324,-0.00088137,0.00033086,-0.00052000,0.02527948,- 0.03318973,-0.01962773,-0.00133183,0.00713900,-0.00027323,0.00178035,- 0.00222522,0.00051167,0.09240719,0.01914543,-0.09841123,0.03147330,-0. 01398995,-0.01163778,-0.00307519,-0.02221649,-0.07976093,0.00118379,0. 02099839,0.00787897,-0.24431384,0.18443437,0.40865685,-0.00649077,-0.0 0159093,-0.01184061,0.00040378,0.00028941,0.00014016,-0.00091101,0.004 08011,0.00389275,-0.00185621,-0.00581679,0.00133704,-0.00257419,0.0003 1961,-0.00626638,0.00017753,0.00003708,0.00022340,0.00073502,-0.000698 16,-0.00276636,-0.00042146,0.00036280,0.00148895,0.00054698,0.00035566 ,0.00055115,0.00076822,-0.00028408,0.00035929,-0.00019446,-0.00001823, 0.00003123,0.00011931,0.00012638,-0.00008185,0.00021126,0.00017304,0.0 0005658,0.00026027,-0.00001128,0.00021139,-0.00082321,-0.00605918,0.00 492526,-0.00036664,0.00086950,0.00004689,-0.00093995,0.00144865,0.0002 8175,-0.01634172,0.01607209,0.01845036,0.00469423,-0.00007561,0.000285 70,0.00321278,0.00879850,0.00118255,-0.00130268,-0.00027967,-0.0009878 3,-0.05168243,0.03699263,0.07340260,0.07277535,0.00311028,0.00173005,0 .00423375,-0.00027673,0.00008507,0.00004673,0.00061000,-0.00153898,-0. 00144447,0.00033275,0.00168350,0.00003171,0.00107154,-0.00055302,0.001 64895,-0.00026607,-0.00005869,-0.00015364,-0.00023574,-0.00008593,0.00 015671,-0.00040328,0.00011224,-0.00008625,-0.00011643,-0.00006389,0.00 013788,-0.00030715,-0.00010720,-0.00021072,-0.00005822,-0.00009197,0.0 0005224,-0.00010109,0.00005763,0.00013065,-0.00006199,-0.00001379,0.00 001903,-0.00011038,-0.00000997,-0.00007687,-0.00186628,-0.00212292,0.0 0202287,0.00009800,-0.00018498,-0.00007987,-0.00037253,0.00076252,0.00 004260,-0.00597409,0.01138687,0.01088803,0.00066714,-0.00395816,-0.000 47508,0.01000024,-0.00641777,-0.02100115,0.00027977,-0.00014698,0.0008 2574,0.04907182,-0.17049696,-0.14425291,-0.05509155,0.17003333,-0.0069 7509,-0.00118196,-0.01237688,0.00029545,0.00059461,0.00001369,-0.00084 843,0.00458127,0.00416190,-0.00158839,-0.00507720,0.00128204,-0.001801 66,0.00038385,-0.00517796,0.00006522,0.00001527,0.00011601,0.00169396, -0.00035456,0.00029403,-0.00056853,0.00005779,0.00091688,0.00031558,0. 00026820,0.00038457,0.00052684,-0.00041226,0.00030320,-0.00002141,-0.0 0000807,0.00023145,0.00016761,0.00002190,0.00003513,0.00034424,0.00006 675,0.00014237,0.00020009,0.00002454,0.00018721,-0.00163335,0.00115420 ,-0.00236164,-0.00008431,0.00059860,0.00030617,0.00069114,-0.00085137, -0.00007619,0.00718389,-0.00542541,-0.00806604,0.00099983,0.00266867,0 .00148889,-0.00292660,0.01000949,0.00787327,-0.00098816,-0.00082571,-0 .00074145,0.08987613,-0.15385270,-0.19548791,-0.08492403,0.14754410,0. 20655126||0.00000002,0.00000102,0.00000180,-0.00000093,0.00000012,-0.0 0000139,-0.00000090,-0.00000027,-0.00000004,0.00000296,0.00000004,0.00 000328,-0.00000361,-0.00000200,-0.00000508,0.00000107,0.00000002,0.000 00095,-0.00000059,-0.00000178,0.00000178,0.00000115,-0.00000083,0.0000 0159,-0.00000004,-0.00000059,0.00000162,0.00000086,0.00000385,0.000002 20,0.00000087,0.00000053,0.00000122,-0.00000014,0.00000092,0.00000103, -0.00000114,-0.00000057,0.00000027,-0.00000169,-0.00000041,-0.00000039 ,-0.00000221,-0.00003640,0.00000138,0.00000213,-0.00000495,-0.00000380 ,-0.00000329,0.00000329,-0.00000201,-0.00002231,0.00002406,0.00000005, 0.00001572,0.00002171,0.00000184,-0.00000014,-0.00000302,0.00000400,-0 .00000368,-0.00000159,-0.00000307,0.00001205,-0.00000098,-0.00000875,0 .00000385,-0.00000218,0.00000152|||@ Luck is a matter of preparation meeting opportunity. -- Oprah Winfrey Job cpu time: 0 days 0 hours 9 minutes 45.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 16:23:10 2017.