Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 18460. 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 11-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experi ment\Exercise 2\Endo\TS_B3LYP_631Gd_nopteigen.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.40399 -0.0004 0.32807 C 0.62255 0.70008 -0.95557 C 0.62243 -0.69929 -0.95619 H 2.23786 -0.00078 1.41328 H 0.29559 1.41512 -1.68609 H 0.29477 -1.41367 -1.687 H 3.44949 -0.00048 -0.00462 O 1.7489 -1.16434 -0.24424 O 1.74937 1.16418 -0.2434 C -0.60023 0.7035 1.45274 C -0.60042 -0.70441 1.45234 C -0.99085 -1.35674 0.29064 C -2.08127 -0.77091 -0.57432 C -2.08079 0.77165 -0.57412 C -0.99017 1.35658 0.29126 H -0.13841 1.24864 2.27065 H -0.13856 -1.25012 2.26984 H -0.83645 -2.43006 0.18808 H -2.01907 -1.1566 -1.6087 H -2.0181 1.15752 -1.60839 H -0.83568 2.42999 0.18955 H -3.05424 1.13748 -0.1823 H -3.05486 -1.13622 -0.18235 Add virtual bond connecting atoms C12 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C15 and C2 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0979 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0972 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4531 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.453 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3994 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0732 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4115 calculate D2E/DX2 analytically ! ! R8 R(2,15) 2.1416 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0732 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4114 calculate D2E/DX2 analytically ! ! R11 R(3,12) 2.1423 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.4079 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.3884 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.086 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3884 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.086 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.5101 calculate D2E/DX2 analytically ! ! R18 R(12,18) 1.0892 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.5426 calculate D2E/DX2 analytically ! ! R20 R(13,19) 1.1057 calculate D2E/DX2 analytically ! ! R21 R(13,23) 1.1113 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.5101 calculate D2E/DX2 analytically ! ! R23 R(14,20) 1.1057 calculate D2E/DX2 analytically ! ! R24 R(14,22) 1.1113 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.0892 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 116.3554 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.7122 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.7153 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.0658 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.0663 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.4985 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 131.7524 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 109.2139 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 107.8631 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 111.566 calculate D2E/DX2 analytically ! ! A11 A(5,2,15) 87.859 calculate D2E/DX2 analytically ! ! A12 A(9,2,15) 101.9249 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 131.7572 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 109.2202 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 107.8599 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 111.5824 calculate D2E/DX2 analytically ! ! A17 A(6,3,12) 87.8294 calculate D2E/DX2 analytically ! ! A18 A(8,3,12) 101.9074 calculate D2E/DX2 analytically ! ! A19 A(1,8,3) 107.1308 calculate D2E/DX2 analytically ! ! A20 A(1,9,2) 107.1315 calculate D2E/DX2 analytically ! ! A21 A(11,10,15) 118.0418 calculate D2E/DX2 analytically ! ! A22 A(11,10,16) 120.1483 calculate D2E/DX2 analytically ! ! A23 A(15,10,16) 120.8876 calculate D2E/DX2 analytically ! ! A24 A(10,11,12) 118.0431 calculate D2E/DX2 analytically ! ! A25 A(10,11,17) 120.1471 calculate D2E/DX2 analytically ! ! A26 A(12,11,17) 120.8879 calculate D2E/DX2 analytically ! ! A27 A(3,12,11) 97.5288 calculate D2E/DX2 analytically ! ! A28 A(3,12,13) 95.242 calculate D2E/DX2 analytically ! ! A29 A(3,12,18) 98.0981 calculate D2E/DX2 analytically ! ! A30 A(11,12,13) 120.0043 calculate D2E/DX2 analytically ! ! A31 A(11,12,18) 120.1276 calculate D2E/DX2 analytically ! ! A32 A(13,12,18) 115.5126 calculate D2E/DX2 analytically ! ! A33 A(12,13,14) 112.8077 calculate D2E/DX2 analytically ! ! A34 A(12,13,19) 111.0939 calculate D2E/DX2 analytically ! ! A35 A(12,13,23) 107.6418 calculate D2E/DX2 analytically ! ! A36 A(14,13,19) 110.4211 calculate D2E/DX2 analytically ! ! A37 A(14,13,23) 109.2054 calculate D2E/DX2 analytically ! ! A38 A(19,13,23) 105.3424 calculate D2E/DX2 analytically ! ! A39 A(13,14,15) 112.8077 calculate D2E/DX2 analytically ! ! A40 A(13,14,20) 110.4191 calculate D2E/DX2 analytically ! ! A41 A(13,14,22) 109.2056 calculate D2E/DX2 analytically ! ! A42 A(15,14,20) 111.0953 calculate D2E/DX2 analytically ! ! A43 A(15,14,22) 107.6426 calculate D2E/DX2 analytically ! ! A44 A(20,14,22) 105.342 calculate D2E/DX2 analytically ! ! A45 A(2,15,10) 97.5476 calculate D2E/DX2 analytically ! ! A46 A(2,15,14) 95.2492 calculate D2E/DX2 analytically ! ! A47 A(2,15,21) 98.1013 calculate D2E/DX2 analytically ! ! A48 A(10,15,14) 120.0024 calculate D2E/DX2 analytically ! ! A49 A(10,15,21) 120.1218 calculate D2E/DX2 analytically ! ! A50 A(14,15,21) 115.508 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 108.2507 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -124.628 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -8.727 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -108.2406 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 124.6357 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 8.735 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) -0.0487 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) 146.4064 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,12) -103.6003 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,6) -146.4416 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,8) 0.0135 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,12) 110.0068 calculate D2E/DX2 analytically ! ! D13 D(15,2,3,6) 103.5463 calculate D2E/DX2 analytically ! ! D14 D(15,2,3,8) -109.9986 calculate D2E/DX2 analytically ! ! D15 D(15,2,3,12) -0.0053 calculate D2E/DX2 analytically ! ! D16 D(3,2,9,1) -5.5303 calculate D2E/DX2 analytically ! ! D17 D(5,2,9,1) -159.1705 calculate D2E/DX2 analytically ! ! D18 D(15,2,9,1) 108.3987 calculate D2E/DX2 analytically ! ! D19 D(3,2,15,10) 57.2608 calculate D2E/DX2 analytically ! ! D20 D(3,2,15,14) -63.9845 calculate D2E/DX2 analytically ! ! D21 D(3,2,15,21) 179.279 calculate D2E/DX2 analytically ! ! D22 D(5,2,15,10) -169.2608 calculate D2E/DX2 analytically ! ! D23 D(5,2,15,14) 69.4939 calculate D2E/DX2 analytically ! ! D24 D(5,2,15,21) -47.2426 calculate D2E/DX2 analytically ! ! D25 D(9,2,15,10) -57.6655 calculate D2E/DX2 analytically ! ! D26 D(9,2,15,14) -178.9109 calculate D2E/DX2 analytically ! ! D27 D(9,2,15,21) 64.3527 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,1) 5.5087 calculate D2E/DX2 analytically ! ! D29 D(6,3,8,1) 159.1942 calculate D2E/DX2 analytically ! ! D30 D(12,3,8,1) -108.4108 calculate D2E/DX2 analytically ! ! D31 D(2,3,12,11) -57.2518 calculate D2E/DX2 analytically ! ! D32 D(2,3,12,13) 63.9904 calculate D2E/DX2 analytically ! ! D33 D(2,3,12,18) -179.2705 calculate D2E/DX2 analytically ! ! D34 D(6,3,12,11) 169.2774 calculate D2E/DX2 analytically ! ! D35 D(6,3,12,13) -69.4804 calculate D2E/DX2 analytically ! ! D36 D(6,3,12,18) 47.2587 calculate D2E/DX2 analytically ! ! D37 D(8,3,12,11) 57.6724 calculate D2E/DX2 analytically ! ! D38 D(8,3,12,13) 178.9146 calculate D2E/DX2 analytically ! ! D39 D(8,3,12,18) -64.3464 calculate D2E/DX2 analytically ! ! D40 D(15,10,11,12) -0.0159 calculate D2E/DX2 analytically ! ! D41 D(15,10,11,17) 169.0951 calculate D2E/DX2 analytically ! ! D42 D(16,10,11,12) -169.1245 calculate D2E/DX2 analytically ! ! D43 D(16,10,11,17) -0.0134 calculate D2E/DX2 analytically ! ! D44 D(11,10,15,2) -65.1021 calculate D2E/DX2 analytically ! ! D45 D(11,10,15,14) 35.4466 calculate D2E/DX2 analytically ! ! D46 D(11,10,15,21) -169.0608 calculate D2E/DX2 analytically ! ! D47 D(16,10,15,2) 103.9223 calculate D2E/DX2 analytically ! ! D48 D(16,10,15,14) -155.529 calculate D2E/DX2 analytically ! ! D49 D(16,10,15,21) -0.0364 calculate D2E/DX2 analytically ! ! D50 D(10,11,12,3) 65.0983 calculate D2E/DX2 analytically ! ! D51 D(10,11,12,13) -35.4308 calculate D2E/DX2 analytically ! ! D52 D(10,11,12,18) 169.0429 calculate D2E/DX2 analytically ! ! D53 D(17,11,12,3) -103.9284 calculate D2E/DX2 analytically ! ! D54 D(17,11,12,13) 155.5425 calculate D2E/DX2 analytically ! ! D55 D(17,11,12,18) 0.0163 calculate D2E/DX2 analytically ! ! D56 D(3,12,13,14) -68.0947 calculate D2E/DX2 analytically ! ! D57 D(3,12,13,19) 56.51 calculate D2E/DX2 analytically ! ! D58 D(3,12,13,23) 171.361 calculate D2E/DX2 analytically ! ! D59 D(11,12,13,14) 33.7297 calculate D2E/DX2 analytically ! ! D60 D(11,12,13,19) 158.3344 calculate D2E/DX2 analytically ! ! D61 D(11,12,13,23) -86.8145 calculate D2E/DX2 analytically ! ! D62 D(18,12,13,14) -169.6626 calculate D2E/DX2 analytically ! ! D63 D(18,12,13,19) -45.0579 calculate D2E/DX2 analytically ! ! D64 D(18,12,13,23) 69.7931 calculate D2E/DX2 analytically ! ! D65 D(12,13,14,15) -0.0133 calculate D2E/DX2 analytically ! ! D66 D(12,13,14,20) 124.9588 calculate D2E/DX2 analytically ! ! D67 D(12,13,14,22) -119.66 calculate D2E/DX2 analytically ! ! D68 D(19,13,14,15) -124.9851 calculate D2E/DX2 analytically ! ! D69 D(19,13,14,20) -0.013 calculate D2E/DX2 analytically ! ! D70 D(19,13,14,22) 115.3682 calculate D2E/DX2 analytically ! ! D71 D(23,13,14,15) 119.6322 calculate D2E/DX2 analytically ! ! D72 D(23,13,14,20) -115.3957 calculate D2E/DX2 analytically ! ! D73 D(23,13,14,22) -0.0145 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,2) 68.1358 calculate D2E/DX2 analytically ! ! D75 D(13,14,15,10) -33.7147 calculate D2E/DX2 analytically ! ! D76 D(13,14,15,21) 169.7101 calculate D2E/DX2 analytically ! ! D77 D(20,14,15,2) -56.4673 calculate D2E/DX2 analytically ! ! D78 D(20,14,15,10) -158.3178 calculate D2E/DX2 analytically ! ! D79 D(20,14,15,21) 45.107 calculate D2E/DX2 analytically ! ! D80 D(22,14,15,2) -171.3191 calculate D2E/DX2 analytically ! ! D81 D(22,14,15,10) 86.8304 calculate D2E/DX2 analytically ! ! D82 D(22,14,15,21) -69.7448 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.403993 -0.000395 0.328067 2 6 0 0.622547 0.700080 -0.955567 3 6 0 0.622429 -0.699289 -0.956192 4 1 0 2.237860 -0.000782 1.413279 5 1 0 0.295593 1.415119 -1.686093 6 1 0 0.294767 -1.413669 -1.687003 7 1 0 3.449492 -0.000484 -0.004623 8 8 0 1.748903 -1.164340 -0.244235 9 8 0 1.749367 1.164182 -0.243398 10 6 0 -0.600227 0.703498 1.452739 11 6 0 -0.600419 -0.704406 1.452339 12 6 0 -0.990848 -1.356736 0.290636 13 6 0 -2.081271 -0.770913 -0.574315 14 6 0 -2.080785 0.771654 -0.574116 15 6 0 -0.990169 1.356581 0.291260 16 1 0 -0.138413 1.248642 2.270647 17 1 0 -0.138555 -1.250124 2.269841 18 1 0 -0.836453 -2.430061 0.188082 19 1 0 -2.019067 -1.156595 -1.608697 20 1 0 -2.018103 1.157523 -1.608385 21 1 0 -0.835678 2.429992 0.189551 22 1 0 -3.054242 1.137479 -0.182302 23 1 0 -3.054865 -1.136224 -0.182347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304763 0.000000 3 C 2.304722 1.399369 0.000000 4 H 1.097855 2.951589 2.951597 0.000000 5 H 3.241276 1.073242 2.260597 3.922153 0.000000 6 H 3.241402 2.260613 1.073213 3.922194 2.828788 7 H 1.097156 3.063773 3.063674 1.865073 3.844262 8 O 1.453080 2.291448 1.411417 2.083338 3.293125 9 O 1.453047 1.411488 2.291416 2.083350 2.063443 10 C 3.284157 2.700949 3.043953 2.924432 3.340833 11 C 3.284221 3.044050 2.701186 2.924456 3.891655 12 C 3.655955 2.895955 2.142307 3.677430 3.639446 13 C 4.639567 3.101581 2.731475 4.816485 3.415299 14 C 4.639313 2.731050 3.101132 4.816336 2.701428 15 C 3.655554 2.141594 2.895377 3.677164 2.359351 16 H 3.434755 3.359827 3.845232 2.818300 3.983951 17 H 3.434656 3.845235 3.360030 2.818138 4.789720 18 H 4.052575 3.637911 2.536389 4.105351 4.424869 19 H 4.965009 3.294229 2.759056 5.346931 3.460831 20 H 4.964429 2.758343 3.293253 5.346526 2.329288 21 H 4.052337 2.535806 3.637472 4.105217 2.414080 22 H 5.598889 3.782596 4.182168 5.643391 3.682372 23 H 5.599086 4.182492 3.783152 5.643420 4.471708 6 7 8 9 10 6 H 0.000000 7 H 3.844448 0.000000 8 O 2.063554 2.074603 0.000000 9 O 3.293201 2.074581 2.328522 0.000000 10 C 3.891194 4.361160 3.447746 2.934229 0.000000 11 C 3.340641 4.361195 2.934147 3.447991 1.407904 12 C 2.359471 4.652227 2.798096 3.761515 2.397422 13 C 2.701253 5.613150 3.864450 4.304403 2.911413 14 C 3.414294 5.612885 4.303882 3.864391 2.510944 15 C 3.638526 4.651856 3.760893 2.797845 1.388382 16 H 4.789419 4.428344 3.963468 3.145039 1.086015 17 H 3.983859 4.428190 3.144906 3.963520 2.167357 18 H 2.414261 4.930447 2.910844 4.448733 3.387381 19 H 2.329388 5.815048 4.007420 4.631538 3.852978 20 H 3.459274 5.814433 4.630582 4.007127 3.403967 21 H 4.424149 4.930274 4.448309 2.910701 2.152176 22 H 4.470832 6.604929 5.326576 4.804072 2.980585 23 H 3.682526 6.605161 4.804249 5.326935 3.476109 11 12 13 14 15 11 C 0.000000 12 C 1.388353 0.000000 13 C 2.510911 1.510083 0.000000 14 C 2.911487 2.542794 1.542567 0.000000 15 C 2.397431 2.713317 2.542824 1.510119 0.000000 16 H 2.167366 3.381580 3.993383 3.477500 2.157571 17 H 1.086018 2.157550 3.477501 3.993487 3.381559 18 H 2.152195 1.089212 2.209885 3.518563 3.791165 19 H 3.403965 2.169045 1.105697 2.189135 3.314290 20 H 3.852874 3.314066 2.189099 1.105684 2.169084 21 H 3.387393 3.791254 3.518634 2.209879 1.089231 22 H 3.476469 3.271448 2.177684 1.111290 2.129005 23 H 2.980431 2.128968 1.111295 2.177685 3.271292 16 17 18 19 20 16 H 0.000000 17 H 2.498766 0.000000 18 H 4.284529 2.492596 0.000000 19 H 4.936733 4.311395 2.499741 0.000000 20 H 4.311430 4.936608 4.182625 2.314118 0.000000 21 H 2.492534 4.284488 4.860053 4.183027 2.499976 22 H 3.812004 4.496097 4.217003 2.892916 1.762867 23 H 4.495604 3.811963 2.594722 1.762886 2.893049 21 22 23 21 H 0.000000 22 H 2.594396 0.000000 23 H 4.216752 2.273703 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.403993 -0.000395 0.328067 2 6 0 0.622547 0.700080 -0.955567 3 6 0 0.622429 -0.699289 -0.956192 4 1 0 2.237860 -0.000782 1.413279 5 1 0 0.295593 1.415119 -1.686093 6 1 0 0.294767 -1.413669 -1.687003 7 1 0 3.449492 -0.000484 -0.004623 8 8 0 1.748903 -1.164340 -0.244235 9 8 0 1.749367 1.164182 -0.243398 10 6 0 -0.600227 0.703498 1.452739 11 6 0 -0.600419 -0.704406 1.452339 12 6 0 -0.990848 -1.356736 0.290636 13 6 0 -2.081271 -0.770913 -0.574315 14 6 0 -2.080785 0.771654 -0.574116 15 6 0 -0.990169 1.356581 0.291260 16 1 0 -0.138413 1.248642 2.270647 17 1 0 -0.138555 -1.250124 2.269841 18 1 0 -0.836453 -2.430061 0.188082 19 1 0 -2.019067 -1.156595 -1.608697 20 1 0 -2.018103 1.157523 -1.608385 21 1 0 -0.835678 2.429992 0.189551 22 1 0 -3.054242 1.137479 -0.182302 23 1 0 -3.054865 -1.136224 -0.182347 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533688 1.0814655 0.9943195 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.542888487511 -0.000746622516 0.619956967601 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 4.542888487511 -0.000746622516 0.619956967601 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 4.542888487511 -0.000746622516 0.619956967601 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.542888487511 -0.000746622516 0.619956967601 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.176443506497 1.322959492628 -1.805759747260 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.176443506497 1.322959492628 -1.805759747260 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.176443506497 1.322959492628 -1.805759747260 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.176443506497 1.322959492628 -1.805759747260 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.176220359972 -1.321464676209 -1.806940826093 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.176220359972 -1.321464676209 -1.806940826093 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.176220359972 -1.321464676209 -1.806940826093 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.176220359972 -1.321464676209 -1.806940826093 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 4.228942615832 -0.001477927672 2.670710443722 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 4.228942615832 -0.001477927672 2.670710443722 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.558590069609 2.674187414072 -3.186253820212 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.558590069609 2.674187414072 -3.186253820212 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.557028834730 -2.671447193827 -3.187973470993 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.557028834730 -2.671447193827 -3.187973470993 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 6.518595269707 -0.000914926815 -0.008736019549 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 6.518595269707 -0.000914926815 -0.008736019549 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.304947663001 -2.200283831899 -0.461537077702 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 O8 Shell 22 SP 3 bf 55 - 58 3.304947663001 -2.200283831899 -0.461537077702 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 O8 Shell 23 SP 1 bf 59 - 62 3.304947663001 -2.200283831899 -0.461537077702 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.304947663001 -2.200283831899 -0.461537077702 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 3.305824760235 2.199985042448 -0.459955376929 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 O9 Shell 26 SP 3 bf 70 - 73 3.305824760235 2.199985042448 -0.459955376929 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 O9 Shell 27 SP 1 bf 74 - 77 3.305824760235 2.199985042448 -0.459955376929 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 3.305824760235 2.199985042448 -0.459955376929 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.134264475528 1.329418715346 2.745279036926 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 -1.134264475528 1.329418715346 2.745279036926 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 -1.134264475528 1.329418715346 2.745279036926 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.134264475528 1.329418715346 2.745279036926 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -1.134627462756 -1.331134266027 2.744523146473 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -1.134627462756 -1.331134266027 2.744523146473 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -1.134627462756 -1.331134266027 2.744523146473 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -1.134627462756 -1.331134266027 2.744523146473 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -1.872431421138 -2.563859269975 0.549222628721 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 -1.872431421138 -2.563859269975 0.549222628721 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 -1.872431421138 -2.563859269975 0.549222628721 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -1.872431421138 -2.563859269975 0.549222628721 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -3.933032193641 -1.456814113856 -1.085297879645 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 -3.933032193641 -1.456814113856 -1.085297879645 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 -3.933032193641 -1.456814113856 -1.085297879645 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -3.933032193641 -1.456814113856 -1.085297879645 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 -3.932113611645 1.458215057716 -1.084921824144 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 46 SP 3 bf 145 - 148 -3.932113611645 1.458215057716 -1.084921824144 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 47 SP 1 bf 149 - 152 -3.932113611645 1.458215057716 -1.084921824144 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 -3.932113611645 1.458215057716 -1.084921824144 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 -1.871147989107 2.563566771651 0.550401817828 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 50 SP 3 bf 160 - 163 -1.871147989107 2.563566771651 0.550401817828 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 51 SP 1 bf 164 - 167 -1.871147989107 2.563566771651 0.550401817828 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 -1.871147989107 2.563566771651 0.550401817828 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 -0.261562429317 2.359591525911 4.290901158822 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 -0.261562429317 2.359591525911 4.290901158822 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 -0.261831054061 -2.362391884239 4.289378039559 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 -0.261831054061 -2.362391884239 4.289378039559 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 -1.580667276683 -4.592149589079 0.355423654889 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 -1.580667276683 -4.592149589079 0.355423654889 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -3.815483713049 -2.185647475301 -3.039996576431 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -3.815483713049 -2.185647475301 -3.039996576431 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -3.813661754384 2.187401783771 -3.039406981878 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -3.813661754384 2.187401783771 -3.039406981878 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -1.579202187270 4.592019572142 0.358199662578 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -1.579202187270 4.592019572142 0.358199662578 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -5.771680702261 2.149524230775 -0.344500669114 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -5.771680702261 2.149524230775 -0.344500669114 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -5.772858259728 -2.147151746675 -0.344585706790 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -5.772858259728 -2.147151746675 -0.344585706790 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 658.6085829371 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.75D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485118215 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.53D-01 2.19D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 3.38D-02 4.52D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 5.62D-04 3.84D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.26D-06 1.92D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.85D-09 9.50D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.60D-12 3.48D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.37D-15 9.95D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16391 -19.16389 -10.28646 -10.24269 -10.24215 Alpha occ. eigenvalues -- -10.18713 -10.18712 -10.18683 -10.18666 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83719 -0.75777 Alpha occ. eigenvalues -- -0.73813 -0.73393 -0.63860 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49187 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44312 -0.42538 -0.41044 -0.39914 Alpha occ. eigenvalues -- -0.39271 -0.38371 -0.36042 -0.35581 -0.34228 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27335 -0.19883 Alpha occ. eigenvalues -- -0.18688 Alpha virt. eigenvalues -- 0.00593 0.01910 0.07806 0.10110 0.10698 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14144 0.14559 Alpha virt. eigenvalues -- 0.16579 0.17116 0.17746 0.18604 0.19400 Alpha virt. eigenvalues -- 0.20106 0.20492 0.24264 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30903 0.31325 0.32775 0.36081 0.43473 Alpha virt. eigenvalues -- 0.46752 0.47746 0.49764 0.50621 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53750 0.56729 0.56856 0.57742 Alpha virt. eigenvalues -- 0.58340 0.60442 0.64148 0.65227 0.65948 Alpha virt. eigenvalues -- 0.68821 0.70219 0.72662 0.74490 0.77438 Alpha virt. eigenvalues -- 0.77588 0.80106 0.81627 0.83722 0.83793 Alpha virt. eigenvalues -- 0.84858 0.84878 0.86325 0.86489 0.88049 Alpha virt. eigenvalues -- 0.88423 0.89239 0.89325 0.90782 0.93822 Alpha virt. eigenvalues -- 0.94482 0.95440 0.96256 0.98251 1.02986 Alpha virt. eigenvalues -- 1.06446 1.08626 1.12205 1.14491 1.14719 Alpha virt. eigenvalues -- 1.19660 1.22471 1.23177 1.24550 1.29748 Alpha virt. eigenvalues -- 1.34490 1.37462 1.43127 1.44015 1.46357 Alpha virt. eigenvalues -- 1.47634 1.48043 1.54389 1.58079 1.63307 Alpha virt. eigenvalues -- 1.65279 1.65749 1.71054 1.72671 1.75632 Alpha virt. eigenvalues -- 1.76378 1.78710 1.85412 1.86717 1.89052 Alpha virt. eigenvalues -- 1.90426 1.93703 1.97109 1.98524 1.99433 Alpha virt. eigenvalues -- 2.01698 2.02782 2.02907 2.07050 2.09496 Alpha virt. eigenvalues -- 2.12022 2.15215 2.17244 2.19876 2.24157 Alpha virt. eigenvalues -- 2.24883 2.28819 2.29743 2.31930 2.32815 Alpha virt. eigenvalues -- 2.36713 2.40700 2.41054 2.44793 2.45854 Alpha virt. eigenvalues -- 2.46221 2.51507 2.54844 2.59471 2.63289 Alpha virt. eigenvalues -- 2.65853 2.68554 2.69545 2.70091 2.73519 Alpha virt. eigenvalues -- 2.75552 2.83975 2.85341 2.86957 2.93931 Alpha virt. eigenvalues -- 3.12534 3.13298 4.01603 4.11846 4.15137 Alpha virt. eigenvalues -- 4.24721 4.28717 4.38998 4.42131 4.46475 Alpha virt. eigenvalues -- 4.52191 4.64571 4.89272 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16391 -19.16389 -10.28646 -10.24269 -10.24215 1 1 C 1S 0.00002 0.00002 0.99308 0.00003 0.00000 2 2S 0.00017 0.00021 0.04856 -0.00063 0.00000 3 2PX -0.00012 -0.00014 -0.00075 -0.00005 0.00000 4 2PY -0.00031 0.00026 0.00000 0.00000 0.00012 5 2PZ -0.00012 -0.00014 -0.00055 -0.00008 0.00000 6 3S -0.00175 -0.00210 -0.01419 0.00283 0.00001 7 3PX 0.00037 0.00044 0.00099 -0.00136 0.00000 8 3PY 0.00083 -0.00069 0.00000 0.00000 0.00018 9 3PZ 0.00038 0.00045 0.00022 -0.00067 0.00000 10 4XX 0.00009 0.00010 -0.00869 0.00008 0.00000 11 4YY 0.00028 0.00033 -0.00878 -0.00001 0.00000 12 4ZZ 0.00008 0.00009 -0.00871 -0.00005 0.00000 13 4XY 0.00013 -0.00011 0.00000 0.00000 0.00000 14 4XZ 0.00007 0.00008 -0.00003 0.00022 0.00000 15 4YZ 0.00013 -0.00011 0.00000 0.00000 0.00002 16 2 C 1S -0.00001 0.00000 -0.00015 0.70454 -0.69997 17 2S 0.00005 0.00025 -0.00042 0.03482 -0.03570 18 2PX -0.00007 0.00027 0.00001 0.00032 -0.00027 19 2PY 0.00001 0.00016 0.00014 0.00022 0.00013 20 2PZ -0.00004 0.00017 0.00000 0.00054 -0.00063 21 3S 0.00033 -0.00207 0.00097 -0.00814 0.02099 22 3PX 0.00056 -0.00107 0.00072 0.00015 0.00040 23 3PY 0.00004 -0.00074 -0.00052 -0.00076 -0.00507 24 3PZ 0.00045 -0.00069 0.00075 -0.00105 0.00366 25 4XX -0.00005 0.00013 0.00007 -0.00636 0.00603 26 4YY -0.00011 0.00008 -0.00004 -0.00639 0.00570 27 4ZZ -0.00004 0.00005 -0.00006 -0.00635 0.00598 28 4XY 0.00001 0.00009 -0.00004 0.00007 0.00005 29 4XZ -0.00002 0.00007 0.00015 0.00017 -0.00015 30 4YZ 0.00002 0.00007 0.00001 -0.00011 0.00003 31 3 C 1S 0.00000 -0.00001 -0.00015 0.69961 0.70490 32 2S 0.00024 0.00009 -0.00042 0.03457 0.03594 33 2PX 0.00028 -0.00002 0.00001 0.00032 0.00027 34 2PY -0.00015 -0.00004 -0.00014 -0.00022 0.00013 35 2PZ 0.00017 -0.00001 0.00000 0.00053 0.00063 36 3S -0.00210 -0.00005 0.00097 -0.00798 -0.02104 37 3PX -0.00116 0.00035 0.00072 0.00015 -0.00040 38 3PY 0.00073 0.00010 0.00052 0.00080 -0.00507 39 3PZ -0.00076 0.00031 0.00075 -0.00102 -0.00367 40 4XX 0.00014 -0.00003 0.00007 -0.00631 -0.00608 41 4YY 0.00010 -0.00009 -0.00004 -0.00635 -0.00575 42 4ZZ 0.00006 -0.00003 -0.00006 -0.00631 -0.00603 43 4XY -0.00009 -0.00003 0.00004 -0.00007 0.00005 44 4XZ 0.00008 -0.00001 0.00015 0.00017 0.00015 45 4YZ -0.00006 -0.00003 -0.00001 0.00011 0.00003 46 4 H 1S 0.00010 0.00012 -0.00007 -0.00013 0.00000 47 2S 0.00002 0.00002 0.00284 -0.00028 0.00000 48 5 H 1S 0.00005 0.00011 0.00006 -0.00022 0.00011 49 2S 0.00011 0.00010 0.00034 0.00161 -0.00052 50 6 H 1S 0.00010 0.00007 0.00006 -0.00022 -0.00011 51 2S 0.00008 0.00013 0.00034 0.00161 0.00053 52 7 H 1S 0.00011 0.00013 -0.00019 -0.00008 0.00000 53 2S 0.00005 0.00006 0.00242 0.00011 0.00000 54 8 O 1S 0.98856 0.09077 -0.00008 -0.00004 -0.00015 55 2S 0.02561 0.00241 -0.00008 0.00002 -0.00046 56 2PX -0.00024 -0.00002 -0.00008 0.00008 0.00005 57 2PY 0.00086 0.00006 0.00000 0.00003 -0.00004 58 2PZ -0.00009 0.00001 -0.00006 0.00007 0.00001 59 3S 0.01298 0.00104 0.00171 0.00045 0.00429 60 3PX -0.00038 0.00007 0.00059 -0.00045 -0.00080 61 3PY 0.00037 0.00014 -0.00011 -0.00060 0.00050 62 3PZ -0.00015 0.00000 0.00043 -0.00024 -0.00001 63 4XX -0.00816 -0.00073 -0.00019 -0.00019 -0.00042 64 4YY -0.00823 -0.00079 -0.00051 -0.00004 -0.00042 65 4ZZ -0.00815 -0.00072 -0.00007 -0.00008 -0.00036 66 4XY -0.00001 0.00001 -0.00017 0.00008 0.00015 67 4XZ -0.00003 -0.00003 -0.00017 -0.00028 -0.00034 68 4YZ -0.00002 0.00000 -0.00018 0.00005 0.00012 69 9 O 1S -0.09076 0.98856 -0.00008 -0.00004 0.00015 70 2S -0.00229 0.02563 -0.00008 0.00002 0.00046 71 2PX 0.00003 -0.00024 -0.00008 0.00008 -0.00005 72 2PY 0.00009 -0.00085 0.00000 -0.00003 -0.00004 73 2PZ 0.00002 -0.00009 -0.00006 0.00007 -0.00001 74 3S -0.00134 0.01295 0.00171 0.00048 -0.00429 75 3PX 0.00014 -0.00037 0.00059 -0.00046 0.00080 76 3PY -0.00007 -0.00039 0.00011 0.00059 0.00050 77 3PZ 0.00003 -0.00015 0.00043 -0.00024 0.00001 78 4XX 0.00077 -0.00815 -0.00019 -0.00020 0.00042 79 4YY 0.00072 -0.00823 -0.00051 -0.00005 0.00042 80 4ZZ 0.00077 -0.00815 -0.00007 -0.00009 0.00036 81 4XY -0.00001 0.00001 0.00017 -0.00009 0.00015 82 4XZ -0.00002 -0.00004 -0.00017 -0.00028 0.00034 83 4YZ 0.00000 0.00001 0.00018 -0.00005 0.00012 84 10 C 1S -0.00002 0.00002 -0.00006 -0.00014 0.00016 85 2S -0.00007 0.00005 -0.00013 -0.00024 0.00048 86 2PX -0.00002 0.00006 -0.00009 -0.00004 0.00000 87 2PY 0.00000 0.00002 0.00002 0.00005 0.00004 88 2PZ 0.00001 -0.00003 -0.00001 0.00016 -0.00016 89 3S 0.00074 -0.00056 0.00132 -0.00004 -0.00142 90 3PX 0.00005 -0.00004 0.00006 0.00006 -0.00032 91 3PY -0.00021 0.00019 0.00025 -0.00031 0.00161 92 3PZ -0.00022 0.00021 -0.00036 -0.00015 -0.00004 93 4XX -0.00004 0.00006 -0.00011 -0.00014 0.00018 94 4YY -0.00002 0.00005 -0.00006 -0.00013 0.00015 95 4ZZ -0.00002 0.00003 -0.00004 -0.00011 0.00011 96 4XY -0.00002 0.00001 0.00002 -0.00006 0.00008 97 4XZ 0.00000 -0.00002 0.00002 -0.00006 0.00005 98 4YZ 0.00001 -0.00001 -0.00001 -0.00004 -0.00003 99 11 C 1S 0.00002 -0.00001 -0.00006 -0.00014 -0.00016 100 2S 0.00006 -0.00006 -0.00013 -0.00024 -0.00048 101 2PX 0.00006 -0.00001 -0.00009 -0.00004 0.00000 102 2PY -0.00002 -0.00001 -0.00002 -0.00005 0.00004 103 2PZ -0.00003 0.00000 -0.00001 0.00016 0.00016 104 3S -0.00068 0.00062 0.00131 -0.00005 0.00142 105 3PX -0.00005 0.00004 0.00006 0.00006 0.00032 106 3PY -0.00023 0.00017 -0.00025 0.00030 0.00161 107 3PZ 0.00025 -0.00018 -0.00036 -0.00015 0.00004 108 4XX 0.00007 -0.00003 -0.00011 -0.00013 -0.00018 109 4YY 0.00006 -0.00001 -0.00006 -0.00013 -0.00015 110 4ZZ 0.00004 -0.00001 -0.00004 -0.00011 -0.00011 111 4XY -0.00001 0.00002 -0.00002 0.00006 0.00008 112 4XZ -0.00002 0.00000 0.00002 -0.00006 -0.00005 113 4YZ 0.00001 -0.00001 0.00001 0.00004 -0.00002 114 12 C 1S -0.00001 0.00000 0.00005 -0.00007 -0.00019 115 2S -0.00010 0.00001 0.00017 -0.00047 -0.00101 116 2PX 0.00007 0.00001 0.00002 -0.00005 0.00003 117 2PY 0.00000 -0.00001 0.00004 -0.00005 -0.00009 118 2PZ 0.00002 0.00000 0.00000 -0.00004 -0.00014 119 3S 0.00092 -0.00022 -0.00123 0.00199 0.00439 120 3PX -0.00024 -0.00010 -0.00029 0.00110 0.00155 121 3PY 0.00034 -0.00013 -0.00060 0.00030 0.00117 122 3PZ -0.00032 -0.00011 -0.00042 -0.00013 0.00011 123 4XX 0.00004 -0.00001 0.00004 -0.00004 -0.00007 124 4YY 0.00001 -0.00001 0.00004 -0.00019 -0.00026 125 4ZZ 0.00001 0.00001 0.00005 -0.00011 -0.00018 126 4XY -0.00002 -0.00001 -0.00003 0.00010 0.00017 127 4XZ 0.00001 -0.00001 -0.00003 -0.00010 -0.00014 128 4YZ -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 129 13 C 1S 0.00003 0.00000 -0.00002 -0.00007 -0.00004 130 2S 0.00014 -0.00002 -0.00005 -0.00012 -0.00011 131 2PX 0.00001 -0.00001 -0.00001 -0.00014 -0.00014 132 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 133 2PZ -0.00002 0.00000 0.00002 0.00007 0.00000 134 3S -0.00099 0.00019 0.00014 0.00027 -0.00031 135 3PX -0.00050 0.00012 0.00022 0.00036 0.00039 136 3PY -0.00005 0.00014 0.00017 -0.00004 -0.00019 137 3PZ -0.00012 0.00000 0.00008 -0.00035 -0.00053 138 4XX 0.00001 0.00000 0.00000 -0.00004 -0.00002 139 4YY 0.00003 0.00001 -0.00003 -0.00006 -0.00005 140 4ZZ 0.00003 0.00000 -0.00001 -0.00003 -0.00003 141 4XY 0.00001 0.00001 0.00001 -0.00003 0.00001 142 4XZ -0.00003 0.00000 0.00002 -0.00002 -0.00001 143 4YZ 0.00001 0.00000 0.00001 -0.00002 -0.00006 144 14 C 1S -0.00001 0.00003 -0.00002 -0.00007 0.00004 145 2S -0.00004 0.00013 -0.00005 -0.00012 0.00011 146 2PX -0.00001 0.00001 -0.00001 -0.00014 0.00013 147 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 148 2PZ 0.00000 -0.00002 0.00002 0.00007 0.00000 149 3S 0.00036 -0.00094 0.00014 0.00028 0.00032 150 3PX 0.00021 -0.00047 0.00023 0.00037 -0.00039 151 3PY -0.00015 0.00002 -0.00017 0.00004 -0.00019 152 3PZ 0.00002 -0.00012 0.00008 -0.00035 0.00053 153 4XX -0.00001 0.00000 0.00000 -0.00004 0.00002 154 4YY 0.00000 0.00003 -0.00003 -0.00006 0.00005 155 4ZZ 0.00000 0.00003 -0.00001 -0.00003 0.00003 156 4XY -0.00001 -0.00001 -0.00001 0.00003 0.00001 157 4XZ 0.00001 -0.00003 0.00002 -0.00002 0.00001 158 4YZ 0.00000 -0.00001 -0.00001 0.00002 -0.00006 159 15 C 1S 0.00000 -0.00001 0.00005 -0.00007 0.00019 160 2S 0.00003 -0.00010 0.00017 -0.00048 0.00101 161 2PX 0.00000 0.00007 0.00002 -0.00004 -0.00003 162 2PY 0.00001 0.00000 -0.00004 0.00005 -0.00009 163 2PZ 0.00000 0.00002 0.00000 -0.00005 0.00014 164 3S -0.00039 0.00086 -0.00123 0.00202 -0.00437 165 3PX -0.00006 -0.00026 -0.00029 0.00111 -0.00154 166 3PY 0.00019 -0.00031 0.00060 -0.00031 0.00116 167 3PZ -0.00005 -0.00034 -0.00042 -0.00013 -0.00011 168 4XX -0.00002 0.00004 0.00004 -0.00004 0.00007 169 4YY -0.00001 0.00000 0.00004 -0.00019 0.00026 170 4ZZ 0.00000 0.00002 0.00005 -0.00011 0.00018 171 4XY 0.00000 0.00002 0.00004 -0.00010 0.00017 172 4XZ -0.00001 0.00000 -0.00003 -0.00010 0.00014 173 4YZ 0.00000 0.00002 0.00001 0.00001 -0.00004 174 16 H 1S -0.00001 0.00003 -0.00003 0.00008 0.00000 175 2S 0.00002 -0.00003 -0.00023 -0.00002 -0.00006 176 17 H 1S 0.00003 -0.00001 -0.00003 0.00008 0.00000 177 2S -0.00003 0.00001 -0.00023 -0.00002 0.00006 178 18 H 1S 0.00002 0.00000 0.00001 -0.00010 -0.00014 179 2S 0.00004 -0.00003 -0.00016 -0.00016 -0.00019 180 19 H 1S 0.00007 -0.00001 -0.00002 -0.00005 -0.00005 181 2S -0.00003 0.00001 0.00006 -0.00037 -0.00027 182 20 H 1S -0.00002 0.00007 -0.00002 -0.00005 0.00005 183 2S 0.00001 -0.00003 0.00006 -0.00037 0.00027 184 21 H 1S 0.00000 0.00002 0.00001 -0.00010 0.00014 185 2S -0.00003 0.00003 -0.00016 -0.00016 0.00019 186 22 H 1S 0.00000 0.00001 0.00001 0.00000 -0.00004 187 2S 0.00005 -0.00009 0.00008 0.00039 -0.00042 188 23 H 1S 0.00001 0.00001 0.00001 0.00000 0.00004 189 2S -0.00010 0.00004 0.00008 0.00039 0.00043 6 7 8 9 10 O O O O O Eigenvalues -- -10.18713 -10.18712 -10.18683 -10.18666 -10.16897 1 1 C 1S 0.00002 0.00001 -0.00002 0.00000 -0.00002 2 2S 0.00012 0.00009 -0.00014 0.00000 -0.00020 3 2PX -0.00007 -0.00005 0.00006 0.00000 0.00021 4 2PY 0.00005 -0.00007 0.00000 0.00006 0.00000 5 2PZ 0.00006 0.00004 0.00000 0.00000 -0.00015 6 3S -0.00064 -0.00044 0.00054 0.00001 0.00133 7 3PX 0.00054 0.00038 -0.00034 -0.00001 -0.00158 8 3PY -0.00012 0.00017 0.00000 -0.00017 0.00000 9 3PZ -0.00029 -0.00020 0.00009 0.00000 0.00006 10 4XX 0.00004 0.00003 -0.00004 0.00000 -0.00015 11 4YY 0.00003 0.00002 -0.00002 0.00000 0.00001 12 4ZZ 0.00005 0.00003 -0.00006 0.00000 -0.00003 13 4XY -0.00002 0.00003 0.00000 -0.00001 0.00000 14 4XZ -0.00001 -0.00001 0.00001 0.00000 0.00009 15 4YZ 0.00001 -0.00001 0.00000 0.00001 0.00000 16 2 C 1S -0.00026 0.00013 0.00009 -0.00009 0.00000 17 2S -0.00129 0.00078 0.00025 -0.00048 -0.00024 18 2PX 0.00008 -0.00003 0.00009 -0.00006 0.00007 19 2PY -0.00002 0.00011 -0.00007 0.00002 0.00016 20 2PZ -0.00001 0.00001 0.00002 -0.00007 -0.00016 21 3S 0.00765 -0.00619 -0.00115 0.00424 0.00067 22 3PX -0.00120 0.00051 -0.00043 0.00163 0.00026 23 3PY -0.00030 0.00149 -0.00028 -0.00127 -0.00034 24 3PZ 0.00238 -0.00230 -0.00083 0.00289 0.00079 25 4XX -0.00003 -0.00004 -0.00007 0.00009 -0.00014 26 4YY -0.00027 0.00011 0.00002 0.00001 -0.00014 27 4ZZ -0.00025 0.00006 -0.00004 0.00001 -0.00011 28 4XY -0.00004 -0.00005 0.00000 -0.00002 0.00004 29 4XZ -0.00014 0.00002 0.00000 0.00003 0.00002 30 4YZ 0.00002 0.00004 -0.00009 0.00004 0.00005 31 3 C 1S 0.00004 -0.00029 0.00010 0.00010 0.00000 32 2S 0.00031 -0.00147 0.00028 0.00049 -0.00025 33 2PX 0.00000 0.00008 0.00009 0.00006 0.00007 34 2PY -0.00010 0.00006 0.00007 0.00002 -0.00015 35 2PZ 0.00001 -0.00001 0.00002 0.00007 -0.00017 36 3S -0.00331 0.00921 -0.00139 -0.00428 0.00075 37 3PX 0.00007 -0.00132 -0.00038 -0.00163 0.00028 38 3PY -0.00132 0.00078 0.00025 -0.00125 0.00039 39 3PZ -0.00139 0.00297 -0.00089 -0.00291 0.00084 40 4XX -0.00005 -0.00002 -0.00007 -0.00009 -0.00014 41 4YY 0.00001 -0.00029 0.00003 -0.00001 -0.00015 42 4ZZ -0.00003 -0.00026 -0.00004 -0.00001 -0.00011 43 4XY 0.00006 0.00002 0.00001 -0.00002 -0.00004 44 4XZ -0.00003 -0.00014 0.00001 -0.00003 0.00003 45 4YZ -0.00005 0.00000 0.00008 0.00004 -0.00005 46 4 H 1S 0.00009 0.00006 -0.00005 0.00000 -0.00033 47 2S 0.00030 0.00021 -0.00015 0.00000 0.00006 48 5 H 1S -0.00027 0.00014 0.00002 0.00014 0.00006 49 2S -0.00036 -0.00035 -0.00031 0.00102 0.00038 50 6 H 1S 0.00004 -0.00030 0.00003 -0.00014 0.00006 51 2S -0.00046 -0.00023 -0.00030 -0.00101 0.00040 52 7 H 1S -0.00003 -0.00002 0.00001 0.00000 0.00008 53 2S -0.00023 -0.00016 0.00011 0.00000 0.00064 54 8 O 1S -0.00004 0.00006 -0.00005 -0.00009 0.00006 55 2S -0.00019 0.00030 -0.00023 -0.00044 0.00033 56 2PX 0.00001 -0.00001 0.00002 0.00003 0.00002 57 2PY 0.00000 0.00001 -0.00001 -0.00001 0.00004 58 2PZ -0.00002 -0.00002 0.00003 0.00002 -0.00003 59 3S 0.00123 -0.00218 0.00128 0.00288 -0.00199 60 3PX -0.00043 0.00105 -0.00047 -0.00097 0.00019 61 3PY 0.00030 -0.00027 0.00014 0.00039 -0.00074 62 3PZ 0.00007 0.00028 -0.00031 -0.00038 -0.00007 63 4XX -0.00004 0.00003 -0.00009 -0.00014 0.00019 64 4YY -0.00011 0.00014 -0.00013 -0.00026 0.00003 65 4ZZ -0.00010 0.00021 -0.00016 -0.00027 0.00019 66 4XY -0.00003 0.00004 -0.00004 -0.00007 0.00004 67 4XZ 0.00000 -0.00003 0.00004 0.00003 -0.00003 68 4YZ -0.00001 -0.00003 -0.00001 -0.00002 -0.00004 69 9 O 1S 0.00004 -0.00005 -0.00005 0.00009 0.00006 70 2S 0.00023 -0.00028 -0.00023 0.00044 0.00033 71 2PX -0.00001 0.00002 0.00002 -0.00003 0.00002 72 2PY -0.00001 0.00001 0.00001 -0.00001 -0.00004 73 2PZ -0.00002 -0.00002 0.00003 -0.00002 -0.00003 74 3S -0.00169 0.00190 0.00123 -0.00287 -0.00197 75 3PX 0.00086 -0.00076 -0.00045 0.00096 0.00018 76 3PY 0.00016 -0.00038 -0.00013 0.00039 0.00073 77 3PZ 0.00030 -0.00003 -0.00031 0.00038 -0.00008 78 4XX 0.00001 -0.00004 -0.00009 0.00014 0.00019 79 4YY 0.00010 -0.00015 -0.00012 0.00026 0.00003 80 4ZZ 0.00017 -0.00016 -0.00016 0.00026 0.00019 81 4XY -0.00003 0.00005 0.00004 -0.00007 -0.00004 82 4XZ -0.00003 0.00001 0.00004 -0.00003 -0.00003 83 4YZ 0.00003 0.00000 0.00001 -0.00002 0.00004 84 10 C 1S 0.01412 -0.00299 -0.00538 0.00326 0.69428 85 2S 0.00017 -0.00012 -0.00029 0.00030 0.03463 86 2PX 0.00014 -0.00001 0.00003 -0.00001 0.00016 87 2PY -0.00011 0.00009 0.00009 0.00001 0.00011 88 2PZ 0.00013 0.00010 0.00002 -0.00013 -0.00029 89 3S 0.00853 -0.00613 -0.00092 0.00289 -0.00809 90 3PX -0.00181 0.00163 0.00007 -0.00077 -0.00013 91 3PY 0.00034 0.00043 -0.00019 -0.00032 -0.00072 92 3PZ -0.00439 0.00349 0.00022 -0.00118 0.00125 93 4XX -0.00028 -0.00001 0.00003 0.00002 -0.00655 94 4YY -0.00028 0.00010 0.00006 0.00000 -0.00663 95 4ZZ -0.00029 0.00002 0.00006 -0.00001 -0.00647 96 4XY 0.00009 -0.00003 0.00000 -0.00003 0.00001 97 4XZ 0.00000 0.00001 0.00005 -0.00003 0.00012 98 4YZ 0.00015 -0.00002 -0.00013 0.00004 0.00002 99 11 C 1S 0.00194 0.01419 -0.00566 -0.00343 0.70935 100 2S -0.00006 0.00019 -0.00029 -0.00030 0.03540 101 2PX 0.00003 0.00014 0.00003 0.00001 0.00016 102 2PY -0.00005 0.00013 -0.00010 0.00001 -0.00010 103 2PZ 0.00014 0.00009 0.00002 0.00013 -0.00030 104 3S -0.00295 0.01003 -0.00118 -0.00294 -0.00847 105 3PX 0.00094 -0.00224 0.00013 0.00078 -0.00011 106 3PY -0.00053 -0.00017 0.00019 -0.00031 0.00063 107 3PZ 0.00184 -0.00529 0.00037 0.00120 0.00131 108 4XX -0.00010 -0.00026 0.00003 -0.00002 -0.00669 109 4YY 0.00000 -0.00029 0.00006 0.00000 -0.00676 110 4ZZ -0.00008 -0.00028 0.00006 0.00002 -0.00661 111 4XY 0.00000 -0.00010 0.00001 -0.00002 -0.00001 112 4XZ 0.00000 0.00000 0.00005 0.00003 0.00012 113 4YZ -0.00004 -0.00014 0.00013 0.00004 -0.00001 114 12 C 1S 0.11910 0.90391 -0.33747 -0.20302 -0.01159 115 2S 0.00508 0.04669 -0.01714 -0.01091 -0.00077 116 2PX 0.00004 0.00014 0.00005 -0.00009 -0.00002 117 2PY -0.00024 0.00051 -0.00015 -0.00022 -0.00007 118 2PZ 0.00009 -0.00021 0.00011 0.00002 -0.00022 119 3S 0.00414 -0.02427 0.00878 0.01151 0.00268 120 3PX -0.00042 -0.00107 -0.00097 -0.00133 0.00056 121 3PY 0.00317 -0.00598 0.00114 0.00375 0.00060 122 3PZ 0.00012 -0.00086 -0.00116 -0.00097 0.00141 123 4XX -0.00138 -0.00806 0.00290 0.00152 0.00003 124 4YY -0.00126 -0.00769 0.00291 0.00153 0.00010 125 4ZZ -0.00133 -0.00783 0.00284 0.00155 -0.00010 126 4XY 0.00001 -0.00005 0.00005 0.00005 -0.00001 127 4XZ 0.00009 0.00005 -0.00014 -0.00009 -0.00004 128 4YZ 0.00005 0.00011 -0.00001 0.00005 -0.00003 129 13 C 1S 0.15167 0.36063 0.61406 0.67538 0.00021 130 2S 0.00765 0.01769 0.03094 0.03485 -0.00019 131 2PX -0.00012 0.00021 0.00012 0.00007 0.00001 132 2PY -0.00007 0.00009 -0.00001 0.00004 -0.00004 133 2PZ -0.00006 0.00000 0.00004 0.00000 -0.00012 134 3S -0.00385 0.00176 -0.01058 -0.02253 0.00062 135 3PX -0.00072 0.00214 -0.00122 -0.00250 0.00008 136 3PY -0.00007 0.00030 0.00115 -0.00322 -0.00008 137 3PZ -0.00102 0.00238 -0.00075 -0.00169 0.00048 138 4XX -0.00148 -0.00336 -0.00550 -0.00583 -0.00004 139 4YY -0.00156 -0.00345 -0.00576 -0.00569 -0.00006 140 4ZZ -0.00146 -0.00341 -0.00545 -0.00578 -0.00005 141 4XY 0.00005 0.00019 -0.00004 -0.00009 -0.00001 142 4XZ -0.00003 -0.00012 -0.00001 -0.00006 0.00006 143 4YZ 0.00002 0.00014 -0.00004 -0.00006 -0.00001 144 14 C 1S 0.37387 0.03380 0.62692 -0.67255 0.00021 145 2S 0.01838 0.00187 0.03159 -0.03470 -0.00019 146 2PX 0.00016 -0.00018 0.00013 -0.00007 0.00001 147 2PY -0.00006 0.00009 0.00001 0.00004 0.00004 148 2PZ -0.00002 -0.00005 0.00004 0.00000 -0.00012 149 3S 0.00077 -0.00433 -0.01070 0.02244 0.00061 150 3PX 0.00183 -0.00140 -0.00118 0.00248 0.00008 151 3PY -0.00028 0.00012 -0.00112 -0.00324 0.00008 152 3PZ 0.00193 -0.00175 -0.00069 0.00167 0.00047 153 4XX -0.00352 -0.00038 -0.00561 0.00581 -0.00004 154 4YY -0.00362 -0.00043 -0.00587 0.00567 -0.00005 155 4ZZ -0.00355 -0.00034 -0.00556 0.00576 -0.00005 156 4XY -0.00020 0.00002 0.00003 -0.00009 0.00001 157 4XZ -0.00012 0.00001 -0.00002 0.00006 0.00006 158 4YZ -0.00014 0.00003 0.00004 -0.00006 0.00001 159 15 C 1S 0.89946 -0.19506 -0.31955 0.19279 -0.01133 160 2S 0.04610 -0.01107 -0.01620 0.01040 -0.00076 161 2PX 0.00015 -0.00001 0.00005 0.00009 -0.00002 162 2PY -0.00040 0.00040 0.00014 -0.00021 0.00007 163 2PZ -0.00017 0.00016 0.00011 -0.00002 -0.00022 164 3S -0.02176 0.01211 0.00823 -0.01130 0.00259 165 3PX -0.00112 -0.00006 -0.00100 0.00133 0.00056 166 3PY 0.00464 -0.00498 -0.00098 0.00373 -0.00057 167 3PZ -0.00074 0.00038 -0.00119 0.00097 0.00139 168 4XX -0.00813 0.00144 0.00274 -0.00143 0.00003 169 4YY -0.00773 0.00143 0.00276 -0.00144 0.00010 170 4ZZ -0.00789 0.00141 0.00269 -0.00146 -0.00009 171 4XY 0.00005 -0.00003 -0.00005 0.00005 0.00000 172 4XZ 0.00008 0.00006 -0.00014 0.00009 -0.00004 173 4YZ -0.00013 -0.00001 0.00000 0.00005 0.00003 174 16 H 1S -0.00005 -0.00009 0.00005 0.00002 -0.00027 175 2S 0.00089 -0.00069 0.00011 0.00016 0.00133 176 17 H 1S -0.00010 -0.00001 0.00005 -0.00002 -0.00028 177 2S -0.00035 0.00107 0.00008 -0.00017 0.00134 178 18 H 1S -0.00001 -0.00018 -0.00006 -0.00001 -0.00004 179 2S 0.00119 0.00111 -0.00068 0.00012 0.00004 180 19 H 1S -0.00002 -0.00016 -0.00002 0.00036 0.00000 181 2S 0.00022 0.00121 0.00168 0.00188 0.00027 182 20 H 1S -0.00016 0.00003 -0.00002 -0.00036 0.00000 183 2S 0.00117 -0.00017 0.00173 -0.00187 0.00027 184 21 H 1S -0.00017 0.00005 -0.00006 0.00001 -0.00004 185 2S 0.00146 0.00074 -0.00067 -0.00015 0.00003 186 22 H 1S -0.00030 0.00017 -0.00003 -0.00034 -0.00006 187 2S 0.00100 0.00011 0.00153 -0.00173 -0.00018 188 23 H 1S 0.00006 -0.00034 -0.00002 0.00035 -0.00006 189 2S 0.00043 0.00096 0.00149 0.00173 -0.00018 11 12 13 14 15 O O O O O Eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83719 -0.75777 1 1 C 1S 0.00000 -0.07988 -0.00002 0.02197 0.11112 2 2S 0.00000 0.15525 0.00003 -0.04502 -0.23246 3 2PX 0.00000 -0.06177 0.00001 0.00341 -0.00631 4 2PY -0.00006 0.00002 0.11870 -0.00001 -0.00001 5 2PZ 0.00000 -0.05190 0.00003 0.00896 -0.00003 6 3S 0.00001 0.02989 0.00001 -0.02631 -0.16736 7 3PX -0.00002 0.01001 0.00000 -0.00120 -0.00993 8 3PY 0.00001 -0.00001 0.00758 0.00000 0.00001 9 3PZ 0.00000 0.01080 0.00001 0.00016 -0.00722 10 4XX 0.00000 0.00038 -0.00001 0.00139 0.00445 11 4YY 0.00000 0.00682 0.00002 -0.00146 -0.00267 12 4ZZ 0.00000 -0.00282 -0.00001 0.00069 0.00304 13 4XY 0.00001 0.00000 -0.01748 0.00000 0.00000 14 4XZ 0.00000 0.00829 -0.00001 -0.00053 0.00389 15 4YZ -0.00004 0.00000 -0.01517 0.00000 0.00000 16 2 C 1S -0.00006 -0.05742 -0.04432 -0.03170 -0.12315 17 2S -0.00052 0.10753 0.08897 0.06285 0.24775 18 2PX -0.00001 0.06128 0.06201 -0.02212 0.01255 19 2PY -0.00003 -0.00923 0.04483 -0.01629 -0.06824 20 2PZ -0.00023 0.03819 0.03872 0.00384 -0.01613 21 3S 0.00406 0.03822 -0.01247 0.04075 0.18016 22 3PX 0.00116 -0.00438 -0.02155 -0.00502 -0.00711 23 3PY -0.00210 0.00008 0.02017 -0.00293 -0.00918 24 3PZ 0.00228 -0.00357 -0.02659 0.00091 -0.00680 25 4XX -0.00012 0.00486 0.00753 -0.00209 -0.00923 26 4YY -0.00011 -0.00086 -0.00789 0.00163 0.00708 27 4ZZ -0.00015 -0.00250 0.00021 -0.00119 -0.00869 28 4XY 0.00004 0.00222 0.00623 -0.00032 -0.00028 29 4XZ 0.00006 0.01023 0.01046 -0.00114 0.00428 30 4YZ -0.00004 0.00061 0.00294 -0.00115 -0.00267 31 3 C 1S 0.00006 -0.05744 0.04431 -0.03169 -0.12313 32 2S 0.00052 0.10756 -0.08896 0.06283 0.24772 33 2PX 0.00001 0.06130 -0.06198 -0.02211 0.01256 34 2PY -0.00003 0.00917 0.04489 0.01630 0.06827 35 2PZ 0.00022 0.03823 -0.03870 0.00385 -0.01606 36 3S -0.00405 0.03821 0.01247 0.04073 0.18010 37 3PX -0.00115 -0.00439 0.02156 -0.00501 -0.00710 38 3PY -0.00209 -0.00010 0.02015 0.00294 0.00918 39 3PZ -0.00226 -0.00358 0.02660 0.00092 -0.00680 40 4XX 0.00011 0.00486 -0.00752 -0.00209 -0.00923 41 4YY 0.00011 -0.00086 0.00789 0.00163 0.00708 42 4ZZ 0.00015 -0.00249 -0.00020 -0.00119 -0.00869 43 4XY 0.00004 -0.00223 0.00624 0.00032 0.00028 44 4XZ -0.00006 0.01024 -0.01045 -0.00113 0.00429 45 4YZ -0.00004 -0.00061 0.00295 0.00116 0.00268 46 4 H 1S 0.00000 0.02596 0.00000 -0.00898 -0.07150 47 2S 0.00000 -0.00139 0.00000 -0.00066 -0.01504 48 5 H 1S 0.00012 0.01414 0.01661 0.01902 0.07072 49 2S 0.00109 -0.00285 -0.00872 0.00448 0.01233 50 6 H 1S -0.00012 0.01414 -0.01660 0.01902 0.07069 51 2S -0.00108 -0.00286 0.00873 0.00448 0.01232 52 7 H 1S 0.00000 0.02561 0.00001 -0.01233 -0.07354 53 2S 0.00001 0.00167 0.00000 -0.00222 -0.01577 54 8 O 1S 0.00001 -0.13135 0.15219 0.01324 0.01693 55 2S -0.00001 0.28365 -0.33340 -0.02971 -0.03934 56 2PX -0.00008 -0.02312 0.03143 -0.02312 -0.11900 57 2PY 0.00004 0.08287 -0.05774 -0.01070 -0.03224 58 2PZ 0.00006 -0.00799 0.01350 -0.01013 -0.09006 59 3S 0.00094 0.29348 -0.36293 -0.03456 -0.04633 60 3PX -0.00027 -0.00975 0.02496 -0.01004 -0.05463 61 3PY 0.00017 0.05277 -0.03708 -0.00573 -0.01499 62 3PZ -0.00034 -0.00258 0.01085 -0.00491 -0.04232 63 4XX 0.00012 -0.00076 -0.00101 0.00171 0.00425 64 4YY 0.00008 0.00683 0.00058 -0.00119 -0.00544 65 4ZZ 0.00006 -0.00564 0.00500 0.00069 0.00081 66 4XY -0.00002 -0.00024 0.00190 -0.00235 -0.01130 67 4XZ 0.00001 0.00739 -0.00789 0.00013 0.00348 68 4YZ -0.00004 0.00179 -0.00030 -0.00131 -0.00886 69 9 O 1S -0.00001 -0.13132 -0.15222 0.01324 0.01694 70 2S 0.00002 0.28357 0.33346 -0.02972 -0.03935 71 2PX 0.00008 -0.02314 -0.03144 -0.02312 -0.11900 72 2PY 0.00004 -0.08284 -0.05774 0.01072 0.03237 73 2PZ -0.00006 -0.00804 -0.01352 -0.01013 -0.09003 74 3S -0.00098 0.29340 0.36300 -0.03457 -0.04635 75 3PX 0.00027 -0.00977 -0.02498 -0.01004 -0.05463 76 3PY 0.00018 -0.05276 -0.03707 0.00574 0.01505 77 3PZ 0.00034 -0.00261 -0.01087 -0.00491 -0.04231 78 4XX -0.00012 -0.00076 0.00101 0.00171 0.00426 79 4YY -0.00008 0.00683 -0.00058 -0.00120 -0.00546 80 4ZZ -0.00006 -0.00564 -0.00501 0.00069 0.00082 81 4XY -0.00002 0.00024 0.00189 0.00235 0.01130 82 4XZ -0.00001 0.00739 0.00790 0.00014 0.00349 83 4YZ -0.00004 -0.00179 -0.00030 0.00131 0.00885 84 10 C 1S 0.70962 -0.00294 -0.00165 -0.08871 0.03705 85 2S 0.03611 0.00415 0.00296 0.16907 -0.07039 86 2PX 0.00003 0.00144 0.00133 -0.01604 0.00612 87 2PY -0.00023 -0.00029 0.00161 -0.02716 0.01555 88 2PZ -0.00036 -0.00254 -0.00170 -0.04993 0.00423 89 3S -0.01768 0.00362 -0.01368 0.10397 -0.05009 90 3PX 0.00065 0.00197 0.00431 0.00108 -0.00091 91 3PY 0.00371 -0.00016 0.00224 -0.00087 0.00417 92 3PZ 0.00322 -0.00006 0.00852 -0.00060 0.00030 93 4XX -0.00649 0.00005 0.00048 -0.00768 0.00306 94 4YY -0.00616 -0.00007 -0.00037 0.00260 -0.00121 95 4ZZ -0.00638 -0.00005 0.00004 0.00071 0.00150 96 4XY 0.00003 -0.00002 0.00006 0.00028 -0.00039 97 4XZ 0.00014 -0.00041 -0.00044 0.00505 -0.00238 98 4YZ -0.00012 -0.00004 -0.00021 -0.00003 -0.00040 99 11 C 1S -0.69456 -0.00294 0.00164 -0.08871 0.03711 100 2S -0.03536 0.00415 -0.00296 0.16907 -0.07051 101 2PX -0.00003 0.00144 -0.00133 -0.01605 0.00614 102 2PY -0.00023 0.00029 0.00161 0.02719 -0.01548 103 2PZ 0.00036 -0.00254 0.00170 -0.04991 0.00428 104 3S 0.01751 0.00361 0.01367 0.10398 -0.05015 105 3PX -0.00065 0.00197 -0.00431 0.00108 -0.00091 106 3PY 0.00372 0.00017 0.00225 0.00088 -0.00414 107 3PZ -0.00319 -0.00006 -0.00852 -0.00060 0.00028 108 4XX 0.00635 0.00005 -0.00048 -0.00768 0.00306 109 4YY 0.00602 -0.00007 0.00037 0.00260 -0.00120 110 4ZZ 0.00624 -0.00005 -0.00004 0.00071 0.00150 111 4XY 0.00003 0.00002 0.00006 -0.00028 0.00039 112 4XZ -0.00014 -0.00041 0.00044 0.00506 -0.00238 113 4YZ -0.00012 0.00004 -0.00021 0.00003 0.00040 114 12 C 1S 0.01112 -0.00369 0.00443 -0.09083 0.01584 115 2S 0.00049 0.00495 -0.00215 0.16808 -0.03181 116 2PX -0.00004 0.00353 -0.00374 -0.01250 0.01488 117 2PY 0.00006 0.00138 0.00038 0.04686 -0.01144 118 2PZ 0.00007 -0.00064 0.00088 0.01572 -0.02443 119 3S -0.00377 0.00912 -0.03131 0.13292 -0.01761 120 3PX -0.00005 -0.00096 -0.00442 -0.00266 0.00133 121 3PY -0.00124 0.00377 -0.01507 0.01501 -0.00021 122 3PZ -0.00116 -0.00259 -0.00052 -0.00456 -0.00949 123 4XX -0.00009 0.00059 -0.00059 -0.00464 0.00179 124 4YY 0.00001 -0.00029 0.00085 0.00072 -0.00043 125 4ZZ 0.00014 -0.00018 0.00066 -0.00111 -0.00034 126 4XY 0.00007 0.00016 -0.00034 -0.00211 0.00114 127 4XZ 0.00007 -0.00017 0.00015 0.00561 -0.00296 128 4YZ 0.00006 -0.00008 -0.00008 0.00242 -0.00232 129 13 C 1S -0.00016 -0.00085 0.00031 -0.08455 0.01855 130 2S 0.00020 0.00333 -0.00361 0.15920 -0.03379 131 2PX 0.00003 0.00156 -0.00103 0.02865 0.00376 132 2PY -0.00003 0.00054 0.00066 0.02141 -0.00550 133 2PZ 0.00009 0.00008 0.00029 0.02454 -0.01104 134 3S -0.00045 -0.00490 0.01869 0.11170 -0.03630 135 3PX 0.00002 -0.00448 0.01015 0.00109 -0.00070 136 3PY -0.00024 0.00010 0.00684 0.00453 0.00011 137 3PZ -0.00046 -0.00050 0.00078 0.00214 -0.00312 138 4XX 0.00004 0.00015 -0.00007 -0.00066 0.00097 139 4YY 0.00005 0.00036 -0.00005 0.00163 -0.00026 140 4ZZ 0.00005 0.00028 -0.00026 -0.00070 0.00011 141 4XY 0.00000 0.00014 0.00025 -0.00002 0.00013 142 4XZ -0.00004 -0.00009 0.00021 0.00268 -0.00094 143 4YZ -0.00006 -0.00006 0.00010 -0.00012 -0.00003 144 14 C 1S 0.00016 -0.00085 -0.00031 -0.08456 0.01848 145 2S -0.00020 0.00333 0.00361 0.15921 -0.03365 146 2PX -0.00003 0.00156 0.00103 0.02864 0.00381 147 2PY -0.00003 -0.00054 0.00066 -0.02144 0.00557 148 2PZ -0.00010 0.00008 -0.00029 0.02454 -0.01101 149 3S 0.00047 -0.00491 -0.01868 0.11169 -0.03621 150 3PX -0.00002 -0.00449 -0.01014 0.00108 -0.00071 151 3PY -0.00024 -0.00009 0.00685 -0.00452 -0.00008 152 3PZ 0.00047 -0.00050 -0.00077 0.00214 -0.00311 153 4XX -0.00004 0.00015 0.00007 -0.00066 0.00098 154 4YY -0.00005 0.00036 0.00005 0.00163 -0.00027 155 4ZZ -0.00005 0.00028 0.00026 -0.00070 0.00011 156 4XY 0.00000 -0.00014 0.00025 0.00002 -0.00013 157 4XZ 0.00004 -0.00009 -0.00021 0.00268 -0.00093 158 4YZ -0.00006 0.00006 0.00010 0.00012 0.00003 159 15 C 1S -0.01134 -0.00369 -0.00444 -0.09084 0.01571 160 2S -0.00050 0.00496 0.00216 0.16810 -0.03155 161 2PX 0.00004 0.00353 0.00374 -0.01252 0.01489 162 2PY 0.00006 -0.00138 0.00038 -0.04686 0.01144 163 2PZ -0.00007 -0.00065 -0.00088 0.01569 -0.02442 164 3S 0.00383 0.00913 0.03132 0.13296 -0.01738 165 3PX 0.00006 -0.00097 0.00442 -0.00266 0.00133 166 3PY -0.00125 -0.00378 -0.01507 -0.01501 0.00021 167 3PZ 0.00119 -0.00260 0.00052 -0.00457 -0.00950 168 4XX 0.00010 0.00059 0.00060 -0.00464 0.00178 169 4YY -0.00001 -0.00029 -0.00085 0.00072 -0.00043 170 4ZZ -0.00015 -0.00018 -0.00065 -0.00111 -0.00034 171 4XY 0.00007 -0.00016 -0.00034 0.00211 -0.00114 172 4XZ -0.00007 -0.00017 -0.00016 0.00561 -0.00295 173 4YZ 0.00006 0.00008 -0.00008 -0.00242 0.00232 174 16 H 1S -0.00027 0.00064 0.00046 0.03299 -0.01899 175 2S 0.00063 0.00020 -0.00139 0.00062 -0.00501 176 17 H 1S 0.00026 0.00064 -0.00046 0.03299 -0.01902 177 2S -0.00060 0.00020 0.00139 0.00062 -0.00501 178 18 H 1S -0.00002 0.00121 -0.00189 0.03652 -0.00418 179 2S -0.00007 0.00234 -0.00498 0.00554 -0.00044 180 19 H 1S -0.00001 0.00104 -0.00151 0.03860 -0.00543 181 2S -0.00028 -0.00005 0.00018 0.00533 0.00194 182 20 H 1S 0.00001 0.00104 0.00151 0.03860 -0.00538 183 2S 0.00028 -0.00006 -0.00018 0.00533 0.00195 184 21 H 1S 0.00002 0.00121 0.00189 0.03653 -0.00410 185 2S 0.00007 0.00234 0.00498 0.00555 -0.00042 186 22 H 1S -0.00008 0.00019 0.00012 0.03911 -0.01253 187 2S -0.00012 -0.00148 -0.00271 0.00370 -0.00262 188 23 H 1S 0.00008 0.00019 -0.00012 0.03911 -0.01257 189 2S 0.00011 -0.00148 0.00271 0.00370 -0.00262 16 17 18 19 20 O O O O O Eigenvalues -- -0.73813 -0.73393 -0.63860 -0.60826 -0.60505 1 1 C 1S -0.01311 -0.00007 -0.12950 -0.00002 0.00000 2 2S 0.02704 0.00015 0.27383 0.00004 -0.00001 3 2PX 0.00469 0.00001 0.06929 0.00005 0.00002 4 2PY 0.00001 -0.02460 -0.00007 0.17913 0.08433 5 2PZ -0.00582 0.00000 0.05818 0.00007 0.00002 6 3S 0.02161 0.00012 0.25665 0.00004 -0.00001 7 3PX 0.00237 0.00001 0.02512 0.00001 0.00000 8 3PY 0.00000 -0.00366 -0.00003 0.04779 0.02274 9 3PZ -0.00029 0.00000 0.02432 0.00002 0.00000 10 4XX -0.00119 0.00000 0.00101 0.00000 0.00000 11 4YY 0.00044 0.00000 -0.01351 0.00001 0.00001 12 4ZZ -0.00045 0.00000 0.00235 -0.00001 0.00000 13 4XY 0.00000 0.00195 0.00000 -0.01224 -0.00526 14 4XZ 0.00005 0.00000 -0.00742 -0.00001 0.00000 15 4YZ 0.00000 0.00245 0.00000 -0.01123 -0.00580 16 2 C 1S 0.00788 -0.01802 -0.06631 0.09275 0.03769 17 2S -0.01550 0.03189 0.13481 -0.19128 -0.07513 18 2PX -0.00462 -0.01894 -0.09373 -0.01230 -0.00842 19 2PY 0.00594 0.02248 -0.14816 -0.13014 -0.05198 20 2PZ -0.00979 0.00175 -0.06809 0.03329 0.00080 21 3S -0.01421 0.05250 0.12277 -0.18556 -0.09388 22 3PX -0.00315 -0.00484 -0.02770 0.01282 -0.00882 23 3PY 0.00037 -0.00636 -0.02744 -0.02767 -0.00633 24 3PZ -0.00366 0.01075 -0.01668 0.01602 -0.00820 25 4XX 0.00174 -0.00071 -0.01365 0.00237 0.00166 26 4YY -0.00035 -0.00132 0.00687 0.00489 0.00205 27 4ZZ -0.00055 -0.00017 -0.00461 0.00201 -0.00029 28 4XY -0.00026 -0.00183 -0.00813 -0.00165 -0.00134 29 4XZ 0.00015 -0.00091 -0.00554 -0.00671 -0.00251 30 4YZ 0.00008 -0.00053 -0.00645 0.00632 0.00119 31 3 C 1S 0.00787 0.01814 -0.06629 -0.09279 -0.03769 32 2S -0.01549 -0.03215 0.13477 0.19136 0.07513 33 2PX -0.00463 0.01889 -0.09371 0.01220 0.00840 34 2PY -0.00594 0.02241 0.14827 -0.13004 -0.05199 35 2PZ -0.00979 -0.00171 -0.06797 -0.03340 -0.00085 36 3S -0.01419 -0.05268 0.12272 0.18561 0.09387 37 3PX -0.00315 0.00483 -0.02769 -0.01284 0.00880 38 3PY -0.00036 -0.00636 0.02746 -0.02763 -0.00634 39 3PZ -0.00365 -0.01075 -0.01665 -0.01605 0.00819 40 4XX 0.00174 0.00071 -0.01364 -0.00238 -0.00166 41 4YY -0.00035 0.00131 0.00686 -0.00490 -0.00205 42 4ZZ -0.00055 0.00018 -0.00460 -0.00201 0.00029 43 4XY 0.00026 -0.00183 0.00814 -0.00165 -0.00135 44 4XZ 0.00014 0.00089 -0.00554 0.00672 0.00251 45 4YZ -0.00008 -0.00053 0.00646 0.00632 0.00119 46 4 H 1S 0.00416 0.00005 0.11929 0.00002 -0.00001 47 2S -0.00162 0.00001 0.03570 0.00001 0.00000 48 5 H 1S 0.00054 0.02205 0.04588 -0.12549 -0.04311 49 2S 0.00315 0.01247 0.01229 -0.05476 -0.01732 50 6 H 1S 0.00055 -0.02213 0.04587 0.12551 0.04312 51 2S 0.00316 -0.01249 0.01229 0.05477 0.01732 52 7 H 1S 0.01048 0.00005 0.12088 0.00002 0.00000 53 2S 0.00246 0.00001 0.03935 0.00001 0.00000 54 8 O 1S -0.00350 -0.01162 0.07011 0.02674 0.01408 55 2S 0.00730 0.02485 -0.16306 -0.06206 -0.03033 56 2PX 0.01769 0.02086 0.08191 -0.16468 -0.08219 57 2PY 0.00469 0.00891 0.08440 -0.04586 -0.02245 58 2PZ 0.00461 0.00730 0.06416 -0.13023 -0.05160 59 3S 0.01257 0.03963 -0.21684 -0.08274 -0.05521 60 3PX 0.00718 0.00638 0.03379 -0.07833 -0.03577 61 3PY 0.00313 0.00634 0.04632 -0.02002 -0.01258 62 3PZ 0.00075 0.00311 0.02673 -0.06364 -0.02130 63 4XX -0.00090 -0.00178 -0.00005 0.00573 0.00336 64 4YY 0.00045 -0.00016 0.00991 -0.00312 -0.00073 65 4ZZ -0.00048 -0.00122 0.00072 0.00229 0.00164 66 4XY 0.00150 0.00064 0.00257 -0.00661 -0.00299 67 4XZ 0.00034 -0.00008 0.00063 0.00469 0.00109 68 4YZ 0.00049 0.00044 0.00298 -0.00547 -0.00213 69 9 O 1S -0.00350 0.01161 0.07012 -0.02670 -0.01408 70 2S 0.00731 -0.02484 -0.16309 0.06198 0.03035 71 2PX 0.01769 -0.02070 0.08183 0.16468 0.08219 72 2PY -0.00471 0.00888 -0.08446 -0.04606 -0.02251 73 2PZ 0.00461 -0.00717 0.06405 0.13018 0.05156 74 3S 0.01259 -0.03962 -0.21688 0.08263 0.05524 75 3PX 0.00718 -0.00631 0.03375 0.07833 0.03577 76 3PY -0.00314 0.00632 -0.04634 -0.02012 -0.01260 77 3PZ 0.00075 -0.00305 0.02667 0.06361 0.02128 78 4XX -0.00090 0.00178 -0.00005 -0.00573 -0.00336 79 4YY 0.00045 0.00016 0.00991 0.00313 0.00073 80 4ZZ -0.00048 0.00122 0.00072 -0.00229 -0.00164 81 4XY -0.00150 0.00062 -0.00257 -0.00660 -0.00299 82 4XZ 0.00034 0.00008 0.00063 -0.00470 -0.00110 83 4YZ -0.00049 0.00043 -0.00298 -0.00546 -0.00213 84 10 C 1S 0.10554 -0.06169 0.01036 -0.04815 0.06802 85 2S -0.20463 0.12330 -0.01950 0.09691 -0.13933 86 2PX -0.01064 -0.01771 0.00486 -0.00427 -0.01025 87 2PY 0.04991 0.07450 0.00353 0.06137 -0.08825 88 2PZ 0.00656 -0.05550 -0.00774 -0.01188 0.01803 89 3S -0.15031 0.07042 -0.02027 0.07877 -0.10270 90 3PX -0.00682 0.00372 0.00245 0.00672 -0.01060 91 3PY 0.00508 0.02470 -0.00036 0.01353 -0.03385 92 3PZ -0.00491 0.00771 -0.00078 0.00895 -0.01496 93 4XX 0.00941 -0.00361 0.00080 -0.00265 0.00419 94 4YY -0.00471 -0.00601 -0.00045 -0.00453 0.00609 95 4ZZ 0.00313 0.00503 0.00098 0.00130 -0.00268 96 4XY -0.00103 -0.00111 -0.00051 0.00034 -0.00195 97 4XZ -0.00326 0.00521 -0.00099 0.00349 -0.00319 98 4YZ -0.00165 -0.00483 0.00013 0.00011 0.00028 99 11 C 1S 0.10553 0.06169 0.01032 0.04811 -0.06806 100 2S -0.20461 -0.12330 -0.01943 -0.09683 0.13941 101 2PX -0.01065 0.01775 0.00485 0.00432 0.01024 102 2PY -0.04992 0.07446 -0.00358 0.06146 -0.08818 103 2PZ 0.00652 0.05553 -0.00775 0.01197 -0.01803 104 3S -0.15030 -0.07042 -0.02020 -0.07870 0.10276 105 3PX -0.00682 -0.00371 0.00245 -0.00671 0.01060 106 3PY -0.00508 0.02471 0.00035 0.01356 -0.03385 107 3PZ -0.00492 -0.00769 -0.00078 -0.00892 0.01496 108 4XX 0.00941 0.00361 0.00080 0.00265 -0.00419 109 4YY -0.00471 0.00602 -0.00045 0.00453 -0.00609 110 4ZZ 0.00314 -0.00503 0.00098 -0.00131 0.00267 111 4XY 0.00103 -0.00110 0.00051 0.00034 -0.00195 112 4XZ -0.00326 -0.00521 -0.00098 -0.00349 0.00319 113 4YZ 0.00165 -0.00482 -0.00013 0.00011 0.00027 114 12 C 1S 0.01102 0.12388 -0.00156 0.02188 -0.01568 115 2S -0.02081 -0.23963 0.00203 -0.04642 0.03175 116 2PX -0.06236 0.01537 0.01293 -0.01067 0.10253 117 2PY -0.01190 -0.00631 0.00307 -0.00896 0.00171 118 2PZ -0.08716 -0.01702 -0.01465 -0.08049 0.11943 119 3S -0.02211 -0.20589 0.00968 -0.03968 0.03921 120 3PX -0.00925 0.00467 -0.00045 -0.00240 0.02571 121 3PY -0.00871 -0.00102 0.00441 0.00066 0.00181 122 3PZ -0.01460 0.00514 -0.00538 -0.03022 0.02569 123 4XX 0.00529 0.00572 -0.00119 0.00419 -0.00585 124 4YY -0.00060 0.00087 0.00025 -0.00047 0.00066 125 4ZZ -0.00217 0.00183 0.00006 -0.00126 0.00271 126 4XY -0.00503 0.00279 0.00153 -0.00077 0.00343 127 4XZ 0.00190 -0.00629 -0.00127 -0.00259 -0.00355 128 4YZ -0.00747 -0.00263 -0.00131 -0.00313 0.00505 129 13 C 1S -0.11108 0.06731 0.01410 -0.02037 0.09672 130 2S 0.21368 -0.13043 -0.02735 0.04261 -0.19516 131 2PX -0.01409 -0.03464 0.02025 0.00101 0.01593 132 2PY 0.04116 0.06602 -0.00624 -0.02119 0.09913 133 2PZ -0.01701 -0.02927 -0.00555 -0.01891 0.01439 134 3S 0.18815 -0.10649 -0.03259 0.03175 -0.19527 135 3PX -0.00266 -0.00148 0.00843 -0.00197 0.00848 136 3PY 0.00643 0.01460 0.00034 -0.00729 0.04107 137 3PZ -0.00655 -0.00422 -0.00397 -0.00841 0.01204 138 4XX -0.00342 -0.00307 0.00112 0.00028 -0.00158 139 4YY 0.00371 0.00773 -0.00071 -0.00239 0.01101 140 4ZZ -0.00246 -0.00272 -0.00004 0.00012 -0.00307 141 4XY 0.00109 0.00286 -0.00008 0.00008 -0.00197 142 4XZ -0.00290 -0.00353 0.00017 -0.00191 0.00318 143 4YZ 0.00099 0.00234 -0.00004 0.00166 -0.00179 144 14 C 1S -0.11107 -0.06734 0.01410 0.02035 -0.09674 145 2S 0.21365 0.13049 -0.02735 -0.04256 0.19521 146 2PX -0.01412 0.03467 0.02026 -0.00107 -0.01591 147 2PY -0.04117 0.06598 0.00623 -0.02127 0.09910 148 2PZ -0.01703 0.02930 -0.00556 0.01887 -0.01441 149 3S 0.18814 0.10655 -0.03261 -0.03170 0.19532 150 3PX -0.00266 0.00148 0.00843 0.00196 -0.00846 151 3PY -0.00643 0.01460 -0.00034 -0.00731 0.04107 152 3PZ -0.00655 0.00423 -0.00397 0.00840 -0.01205 153 4XX -0.00342 0.00307 0.00112 -0.00028 0.00158 154 4YY 0.00371 -0.00773 -0.00072 0.00239 -0.01101 155 4ZZ -0.00247 0.00273 -0.00004 -0.00012 0.00307 156 4XY -0.00109 0.00285 0.00008 0.00008 -0.00198 157 4XZ -0.00290 0.00353 0.00016 0.00191 -0.00319 158 4YZ -0.00099 0.00234 0.00004 0.00166 -0.00180 159 15 C 1S 0.01106 -0.12389 -0.00153 -0.02181 0.01574 160 2S -0.02087 0.23965 0.00197 0.04627 -0.03186 161 2PX -0.06234 -0.01541 0.01294 0.01063 -0.10251 162 2PY 0.01197 -0.00630 -0.00307 -0.00908 0.00177 163 2PZ -0.08717 0.01702 -0.01471 0.08051 -0.11943 164 3S -0.02217 0.20591 0.00964 0.03955 -0.03931 165 3PX -0.00924 -0.00468 -0.00045 0.00238 -0.02571 166 3PY 0.00873 -0.00101 -0.00442 0.00061 0.00181 167 3PZ -0.01459 -0.00514 -0.00540 0.03023 -0.02567 168 4XX 0.00530 -0.00572 -0.00118 -0.00419 0.00585 169 4YY -0.00061 -0.00087 0.00025 0.00047 -0.00067 170 4ZZ -0.00216 -0.00183 0.00006 0.00126 -0.00270 171 4XY 0.00503 0.00279 -0.00153 -0.00077 0.00342 172 4XZ 0.00190 0.00629 -0.00127 0.00259 0.00355 173 4YZ 0.00747 -0.00263 0.00131 -0.00313 0.00505 174 16 H 1S -0.05942 0.03577 -0.00813 0.04621 -0.06840 175 2S -0.01145 0.00167 -0.00219 0.01673 -0.02107 176 17 H 1S -0.05941 -0.03577 -0.00810 -0.04617 0.06844 177 2S -0.01144 -0.00167 -0.00218 -0.01672 0.02108 178 18 H 1S -0.00341 -0.07740 0.00102 -0.00902 0.01358 179 2S -0.00311 -0.01772 -0.00197 -0.00003 0.00604 180 19 H 1S 0.07052 -0.04260 -0.00509 0.02915 -0.09350 181 2S 0.01619 -0.01033 0.00162 0.01493 -0.03364 182 20 H 1S 0.07051 0.04261 -0.00508 -0.02913 0.09353 183 2S 0.01619 0.01033 0.00163 -0.01492 0.03365 184 21 H 1S -0.00343 0.07741 0.00100 0.00893 -0.01365 185 2S -0.00312 0.01772 -0.00198 -0.00001 -0.00606 186 22 H 1S 0.06641 0.04253 -0.01693 -0.01509 0.09016 187 2S 0.01590 0.00794 -0.00463 -0.00602 0.03392 188 23 H 1S 0.06642 -0.04250 -0.01692 0.01512 -0.09013 189 2S 0.01590 -0.00793 -0.00462 0.00604 -0.03391 21 22 23 24 25 O O O O O Eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49187 -0.47367 1 1 C 1S -0.00274 -0.01372 -0.00417 -0.00268 0.00001 2 2S 0.00689 0.03056 0.00818 0.00534 -0.00002 3 2PX 0.01751 0.17231 -0.18737 -0.05801 -0.00006 4 2PY 0.00009 -0.00007 -0.00004 -0.00010 -0.09393 5 2PZ 0.00909 0.06480 0.23454 0.22766 -0.00006 6 3S 0.00802 0.04200 0.00932 0.01711 -0.00002 7 3PX 0.00771 0.06174 -0.07729 -0.02619 -0.00002 8 3PY 0.00003 -0.00002 -0.00002 -0.00004 -0.03692 9 3PZ 0.00498 0.01473 0.09337 0.09502 -0.00002 10 4XX -0.00102 -0.00253 -0.00391 -0.00495 0.00000 11 4YY 0.00124 -0.00233 -0.00260 -0.00088 0.00000 12 4ZZ -0.00087 0.00141 0.00632 0.00483 0.00000 13 4XY -0.00001 0.00000 0.00000 0.00000 0.00379 14 4XZ -0.00201 -0.01309 0.00081 -0.00637 0.00000 15 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00385 16 2 C 1S 0.01429 -0.00752 -0.00058 0.00061 0.00021 17 2S -0.03237 0.01494 0.00055 -0.00254 0.00237 18 2PX -0.03179 -0.06639 -0.01493 -0.06686 0.07016 19 2PY 0.06710 0.21359 -0.00515 0.09021 -0.00506 20 2PZ 0.01063 -0.13978 0.08135 0.02598 0.03215 21 3S -0.01605 0.03244 0.00188 0.00831 -0.00584 22 3PX -0.00835 -0.01846 -0.01654 -0.02941 0.02368 23 3PY 0.02032 0.06544 0.00045 0.02693 -0.00680 24 3PZ 0.00772 -0.04776 0.03633 0.01621 0.00013 25 4XX 0.00221 -0.00162 -0.00422 -0.00330 0.00270 26 4YY -0.00129 0.00172 -0.00025 -0.00057 -0.00207 27 4ZZ 0.00221 0.00367 0.00424 0.00577 -0.00114 28 4XY 0.00077 0.00428 -0.00020 0.00602 0.00764 29 4XZ -0.00176 -0.00082 0.00353 0.00041 0.00403 30 4YZ 0.00105 -0.00033 0.00054 -0.00057 0.00346 31 3 C 1S 0.01421 -0.00752 -0.00058 0.00062 -0.00020 32 2S -0.03220 0.01495 0.00057 -0.00255 -0.00241 33 2PX -0.03176 -0.06650 -0.01493 -0.06694 -0.07020 34 2PY -0.06722 -0.21347 0.00507 -0.09023 -0.00497 35 2PZ 0.01053 -0.13995 0.08133 0.02587 -0.03220 36 3S -0.01588 0.03244 0.00184 0.00830 0.00580 37 3PX -0.00835 -0.01848 -0.01653 -0.02944 -0.02370 38 3PY -0.02034 -0.06538 -0.00049 -0.02694 -0.00677 39 3PZ 0.00769 -0.04780 0.03631 0.01617 -0.00015 40 4XX 0.00221 -0.00162 -0.00423 -0.00331 -0.00270 41 4YY -0.00129 0.00173 -0.00025 -0.00056 0.00206 42 4ZZ 0.00221 0.00367 0.00424 0.00577 0.00114 43 4XY -0.00077 -0.00427 0.00020 -0.00601 0.00765 44 4XZ -0.00175 -0.00082 0.00353 0.00040 -0.00402 45 4YZ -0.00104 0.00032 -0.00054 0.00056 0.00347 46 4 H 1S 0.00219 0.03452 0.13883 0.12169 -0.00002 47 2S -0.00302 0.03207 0.08836 0.07172 -0.00002 48 5 H 1S 0.01062 0.13663 -0.02290 0.02962 -0.03263 49 2S 0.00678 0.08714 -0.01008 0.01980 -0.02623 50 6 H 1S 0.01074 0.13664 -0.02287 0.02966 0.03265 51 2S 0.00683 0.08716 -0.01006 0.01982 0.02626 52 7 H 1S 0.00833 0.08401 -0.12210 -0.06046 -0.00003 53 2S 0.00400 0.05241 -0.07695 -0.03501 -0.00002 54 8 O 1S -0.00909 -0.02370 0.00788 -0.01538 0.00295 55 2S 0.02233 0.05359 -0.01823 0.03495 -0.00588 56 2PX 0.00488 0.03444 -0.12101 -0.07568 0.08977 57 2PY -0.03244 -0.16775 0.00885 -0.10481 0.01370 58 2PZ 0.01339 -0.03773 0.12124 0.08962 0.07411 59 3S 0.02504 0.08000 -0.02698 0.05579 -0.01803 60 3PX 0.00593 0.02330 -0.06986 -0.04058 0.04839 61 3PY -0.01915 -0.09919 0.00620 -0.06275 0.00504 62 3PZ 0.00837 -0.01776 0.07190 0.05362 0.03810 63 4XX 0.00179 0.00588 0.00008 0.00377 -0.00002 64 4YY -0.00224 -0.01439 0.00050 -0.00899 0.00144 65 4ZZ 0.00080 0.00654 0.00041 0.00320 0.00046 66 4XY 0.00265 0.01004 -0.00846 -0.00177 0.00392 67 4XZ -0.00017 0.00430 -0.00159 0.00085 -0.00042 68 4YZ 0.00191 0.00203 0.00855 0.00891 0.00300 69 9 O 1S -0.00911 -0.02369 0.00788 -0.01537 -0.00296 70 2S 0.02238 0.05358 -0.01823 0.03495 0.00592 71 2PX 0.00507 0.03447 -0.12098 -0.07569 -0.08970 72 2PY 0.03237 0.16774 -0.00889 0.10477 0.01378 73 2PZ 0.01356 -0.03762 0.12125 0.08965 -0.07405 74 3S 0.02512 0.08000 -0.02699 0.05578 0.01811 75 3PX 0.00602 0.02332 -0.06984 -0.04058 -0.04836 76 3PY 0.01911 0.09918 -0.00623 0.06272 0.00508 77 3PZ 0.00845 -0.01769 0.07191 0.05364 -0.03807 78 4XX 0.00178 0.00587 0.00009 0.00377 0.00002 79 4YY -0.00224 -0.01438 0.00051 -0.00898 -0.00144 80 4ZZ 0.00080 0.00654 0.00040 0.00319 -0.00046 81 4XY -0.00266 -0.01005 0.00846 0.00177 0.00392 82 4XZ -0.00017 0.00429 -0.00159 0.00085 0.00043 83 4YZ -0.00191 -0.00205 -0.00855 -0.00892 0.00299 84 10 C 1S 0.05798 -0.01554 0.00275 0.00828 -0.06579 85 2S -0.11657 0.03215 -0.00939 -0.01914 0.13528 86 2PX -0.04260 0.03775 0.08452 -0.03667 0.03243 87 2PY 0.12823 -0.00394 0.06787 -0.10163 0.07789 88 2PZ -0.11151 0.08343 0.09290 -0.11886 0.07785 89 3S -0.10279 0.03804 0.01265 -0.02415 0.13954 90 3PX -0.01499 0.00979 0.03363 -0.00620 0.01810 91 3PY 0.02925 0.00214 0.01817 -0.03163 0.02315 92 3PZ -0.03502 0.02527 0.02070 -0.04229 0.04096 93 4XX 0.00365 -0.00094 0.00181 -0.00034 -0.00194 94 4YY -0.00372 0.00210 0.00036 -0.00249 -0.00852 95 4ZZ 0.00651 -0.00110 0.00105 -0.00068 0.00107 96 4XY -0.00237 0.00095 -0.00052 -0.00023 0.00445 97 4XZ -0.00101 0.00124 -0.00110 -0.00297 0.00543 98 4YZ -0.00628 0.00032 -0.00072 0.00208 0.01037 99 11 C 1S 0.05797 -0.01554 0.00274 0.00826 0.06579 100 2S -0.11655 0.03214 -0.00938 -0.01910 -0.13528 101 2PX -0.04265 0.03776 0.08453 -0.03665 -0.03242 102 2PY -0.12817 0.00390 -0.06796 0.10168 0.07798 103 2PZ -0.11159 0.08342 0.09288 -0.11878 -0.07784 104 3S -0.10277 0.03800 0.01265 -0.02411 -0.13953 105 3PX -0.01500 0.00980 0.03362 -0.00619 -0.01810 106 3PY -0.02923 -0.00216 -0.01820 0.03165 0.02318 107 3PZ -0.03503 0.02529 0.02070 -0.04226 -0.04095 108 4XX 0.00365 -0.00094 0.00181 -0.00034 0.00194 109 4YY -0.00373 0.00210 0.00036 -0.00249 0.00850 110 4ZZ 0.00652 -0.00110 0.00105 -0.00068 -0.00106 111 4XY 0.00237 -0.00095 0.00052 0.00023 0.00446 112 4XZ -0.00101 0.00124 -0.00110 -0.00297 -0.00543 113 4YZ 0.00627 -0.00032 0.00072 -0.00208 0.01038 114 12 C 1S -0.10084 0.01478 0.00149 0.01450 -0.05958 115 2S 0.20306 -0.03036 0.00003 -0.03198 0.12315 116 2PX 0.00698 0.01878 0.04345 0.00763 0.01706 117 2PY -0.07469 -0.05316 -0.11723 0.15968 -0.11545 118 2PZ -0.01077 -0.02556 -0.03145 -0.01347 -0.08149 119 3S 0.19215 -0.03255 -0.01026 -0.03564 0.13626 120 3PX 0.00495 0.01288 0.01390 0.00788 0.00494 121 3PY -0.03144 -0.02553 -0.05353 0.06697 -0.04918 122 3PZ -0.01443 -0.01073 -0.00866 -0.00701 -0.04454 123 4XX -0.00774 0.00093 0.00263 0.00157 -0.00706 124 4YY 0.00375 -0.00044 0.00159 -0.00183 0.01073 125 4ZZ -0.00788 0.00349 0.00126 -0.00033 -0.01048 126 4XY -0.00199 -0.00023 0.00135 0.00080 -0.00222 127 4XZ -0.00064 -0.00133 0.00071 -0.00196 -0.00448 128 4YZ 0.00011 -0.00026 -0.00222 0.00023 -0.00050 129 13 C 1S 0.04079 -0.00134 -0.00372 0.00094 0.04752 130 2S -0.08219 0.00168 0.00772 -0.00123 -0.09588 131 2PX 0.08679 -0.01024 -0.03340 0.07375 0.09906 132 2PY -0.08149 -0.01674 -0.04443 0.08224 0.03684 133 2PZ 0.06081 -0.06234 -0.08606 0.03159 0.04194 134 3S -0.08334 0.00641 0.01512 -0.00530 -0.13169 135 3PX 0.02813 0.00112 -0.01187 0.02914 0.04128 136 3PY -0.02397 -0.00561 -0.01901 0.03287 0.01688 137 3PZ 0.02050 -0.01966 -0.03449 0.01359 0.01836 138 4XX 0.00420 -0.00095 -0.00010 -0.00091 -0.00008 139 4YY -0.00233 0.00000 0.00068 -0.00016 0.00788 140 4ZZ 0.00095 0.00153 0.00224 -0.00221 -0.00398 141 4XY -0.00386 -0.00090 -0.00169 0.00254 -0.00888 142 4XZ 0.00644 -0.00252 -0.00335 0.00360 0.00539 143 4YZ -0.00308 0.00006 -0.00063 0.00210 -0.00430 144 14 C 1S 0.04077 -0.00132 -0.00371 0.00095 -0.04751 145 2S -0.08214 0.00165 0.00772 -0.00126 0.09587 146 2PX 0.08681 -0.01022 -0.03338 0.07374 -0.09885 147 2PY 0.08145 0.01675 0.04447 -0.08230 0.03688 148 2PZ 0.06086 -0.06234 -0.08604 0.03156 -0.04211 149 3S -0.08328 0.00638 0.01513 -0.00532 0.13167 150 3PX 0.02814 0.00113 -0.01186 0.02914 -0.04118 151 3PY 0.02396 0.00561 0.01903 -0.03290 0.01690 152 3PZ 0.02051 -0.01965 -0.03447 0.01357 -0.01843 153 4XX 0.00420 -0.00095 -0.00010 -0.00091 0.00007 154 4YY -0.00234 0.00000 0.00068 -0.00016 -0.00787 155 4ZZ 0.00096 0.00153 0.00224 -0.00221 0.00398 156 4XY 0.00385 0.00091 0.00169 -0.00253 -0.00888 157 4XZ 0.00645 -0.00252 -0.00334 0.00360 -0.00539 158 4YZ 0.00308 -0.00006 0.00063 -0.00210 -0.00431 159 15 C 1S -0.10084 0.01478 0.00149 0.01448 0.05957 160 2S 0.20307 -0.03035 0.00004 -0.03194 -0.12314 161 2PX 0.00694 0.01882 0.04351 0.00761 -0.01706 162 2PY 0.07470 0.05319 0.11721 -0.15965 -0.11552 163 2PZ -0.01073 -0.02553 -0.03137 -0.01361 0.08137 164 3S 0.19216 -0.03258 -0.01028 -0.03561 -0.13625 165 3PX 0.00494 0.01290 0.01392 0.00787 -0.00494 166 3PY 0.03144 0.02556 0.05354 -0.06696 -0.04922 167 3PZ -0.01440 -0.01072 -0.00862 -0.00706 0.04450 168 4XX -0.00773 0.00093 0.00263 0.00157 0.00705 169 4YY 0.00375 -0.00044 0.00159 -0.00182 -0.01072 170 4ZZ -0.00788 0.00349 0.00126 -0.00034 0.01049 171 4XY 0.00200 0.00023 -0.00136 -0.00079 -0.00222 172 4XZ -0.00064 -0.00133 0.00071 -0.00196 0.00448 173 4YZ -0.00010 0.00026 0.00222 -0.00023 -0.00052 174 16 H 1S -0.06370 0.05188 0.06970 -0.08869 0.12720 175 2S -0.02603 0.03155 0.05308 -0.05639 0.07663 176 17 H 1S -0.06369 0.05188 0.06972 -0.08865 -0.12722 177 2S -0.02602 0.03154 0.05309 -0.05636 -0.07665 178 18 H 1S 0.11535 0.01765 0.06362 -0.09380 0.12919 179 2S 0.04954 0.01344 0.03823 -0.05358 0.07944 180 19 H 1S -0.04238 0.03729 0.05309 -0.02915 -0.06869 181 2S -0.01979 0.03029 0.03423 -0.01949 -0.03777 182 20 H 1S -0.04236 0.03728 0.05308 -0.02914 0.06877 183 2S -0.01979 0.03029 0.03422 -0.01949 0.03783 184 21 H 1S 0.11535 0.01767 0.06361 -0.09378 -0.12918 185 2S 0.04954 0.01344 0.03821 -0.05356 -0.07943 186 22 H 1S -0.04407 -0.00259 0.01109 -0.04434 0.08898 187 2S -0.02028 0.00024 0.00755 -0.03148 0.05322 188 23 H 1S -0.04410 -0.00258 0.01108 -0.04430 -0.08910 189 2S -0.02029 0.00025 0.00755 -0.03146 -0.05330 26 27 28 29 30 O O O O O Eigenvalues -- -0.45584 -0.44312 -0.42538 -0.41044 -0.39914 1 1 C 1S 0.01966 0.00002 -0.01812 0.01216 -0.00003 2 2S -0.04225 -0.00004 0.03670 -0.02627 0.00007 3 2PX -0.07534 -0.00016 0.28439 -0.05806 -0.00009 4 2PY 0.00013 -0.19995 -0.00016 0.00011 -0.03949 5 2PZ -0.16650 -0.00018 0.04896 -0.06074 -0.00002 6 3S -0.05164 -0.00005 0.04850 -0.02784 0.00008 7 3PX -0.03060 -0.00006 0.10743 -0.02130 -0.00004 8 3PY 0.00005 -0.09469 -0.00007 0.00005 -0.01171 9 3PZ -0.06493 -0.00008 0.02258 -0.01975 -0.00001 10 4XX -0.00340 -0.00001 0.01997 -0.00618 0.00000 11 4YY 0.01564 0.00001 -0.02649 0.01444 -0.00002 12 4ZZ -0.01033 0.00000 0.00577 -0.00731 0.00001 13 4XY 0.00000 0.00634 -0.00001 0.00000 0.00102 14 4XZ 0.00552 0.00001 -0.00845 0.00037 0.00001 15 4YZ 0.00001 0.00861 -0.00001 0.00000 0.00335 16 2 C 1S 0.01788 0.03384 -0.00130 -0.00312 0.01516 17 2S -0.04097 -0.06695 0.00457 0.00225 -0.02385 18 2PX -0.08192 0.14984 0.11140 -0.08815 0.02026 19 2PY -0.03004 -0.06211 0.00840 -0.03308 -0.01371 20 2PZ 0.00873 0.16942 0.16978 -0.05358 0.03263 21 3S -0.04767 -0.11260 0.00815 0.01801 -0.10330 22 3PX -0.03793 0.05291 0.03819 -0.03158 0.00161 23 3PY -0.01774 0.00310 0.00485 -0.00919 0.03333 24 3PZ 0.00605 0.05071 0.06997 -0.01701 0.00056 25 4XX 0.00349 0.01111 0.00551 -0.00706 0.00070 26 4YY -0.00130 -0.00356 -0.00270 0.00222 0.00190 27 4ZZ 0.00073 -0.00320 -0.00417 0.00339 -0.00015 28 4XY -0.00173 0.01580 0.00605 -0.00047 0.00144 29 4XZ -0.00274 0.00482 0.00130 -0.00341 0.00087 30 4YZ -0.00163 0.01902 0.00420 -0.00103 0.00520 31 3 C 1S 0.01790 -0.03384 -0.00131 -0.00309 -0.01513 32 2S -0.04101 0.06694 0.00459 0.00219 0.02380 33 2PX -0.08180 -0.15005 0.11133 -0.08806 -0.02005 34 2PY 0.03007 -0.06187 -0.00861 0.03319 -0.01401 35 2PZ 0.00877 -0.16960 0.16963 -0.05346 -0.03266 36 3S -0.04768 0.11259 0.00820 0.01788 0.10320 37 3PX -0.03785 -0.05296 0.03815 -0.03157 -0.00152 38 3PY 0.01778 0.00317 -0.00491 0.00918 0.03325 39 3PZ 0.00610 -0.05074 0.06992 -0.01699 -0.00054 40 4XX 0.00350 -0.01110 0.00549 -0.00704 -0.00068 41 4YY -0.00131 0.00353 -0.00269 0.00221 -0.00192 42 4ZZ 0.00073 0.00322 -0.00417 0.00338 0.00016 43 4XY 0.00172 0.01582 -0.00604 0.00047 0.00146 44 4XZ -0.00274 -0.00480 0.00129 -0.00341 -0.00084 45 4YZ 0.00163 0.01903 -0.00419 0.00102 0.00520 46 4 H 1S -0.10877 -0.00007 0.03092 -0.05040 0.00004 47 2S -0.07374 -0.00005 0.01853 -0.04300 0.00001 48 5 H 1S -0.01172 -0.16939 -0.08632 0.02652 -0.03441 49 2S 0.00542 -0.13583 -0.06738 0.01691 -0.02574 50 6 H 1S -0.01174 0.16946 -0.08620 0.02642 0.03450 51 2S 0.00543 0.13588 -0.06727 0.01680 0.02585 52 7 H 1S -0.03724 -0.00007 0.18262 -0.04066 -0.00001 53 2S -0.02364 -0.00005 0.14251 -0.02895 -0.00003 54 8 O 1S -0.01284 0.01394 0.01826 -0.01360 0.00471 55 2S 0.02809 -0.03181 -0.04017 0.02824 -0.00716 56 2PX 0.10179 0.21120 -0.17356 0.09708 0.03991 57 2PY 0.04053 0.03142 -0.03997 -0.03071 0.03204 58 2PZ 0.05614 0.12286 -0.13499 0.08733 -0.00556 59 3S 0.05904 -0.06571 -0.08283 0.06089 -0.03311 60 3PX 0.05327 0.11040 -0.09394 0.05450 0.02860 61 3PY 0.02213 0.00996 -0.02085 -0.02387 0.01634 62 3PZ 0.02692 0.05927 -0.07567 0.05385 -0.00583 63 4XX -0.00334 -0.00029 0.00906 -0.00183 0.00038 64 4YY 0.00299 0.00177 -0.00357 -0.00247 0.00236 65 4ZZ -0.00416 0.00364 -0.00038 -0.00114 0.00172 66 4XY 0.00360 0.00867 -0.00565 0.00419 0.00130 67 4XZ -0.00331 0.00153 0.00194 -0.00206 0.00115 68 4YZ 0.00106 0.00500 -0.00651 0.00349 0.00008 69 9 O 1S -0.01283 -0.01397 0.01825 -0.01358 -0.00464 70 2S 0.02807 0.03188 -0.04014 0.02820 0.00701 71 2PX 0.10187 -0.21096 -0.17372 0.09723 -0.04010 72 2PY -0.04065 0.03154 0.04019 0.03053 0.03169 73 2PZ 0.05619 -0.12267 -0.13500 0.08741 0.00542 74 3S 0.05902 0.06584 -0.08275 0.06078 0.03279 75 3PX 0.05331 -0.11027 -0.09403 0.05459 -0.02872 76 3PY -0.02219 0.01002 0.02096 0.02378 0.01611 77 3PZ 0.02694 -0.05917 -0.07567 0.05389 0.00573 78 4XX -0.00335 0.00029 0.00907 -0.00183 -0.00038 79 4YY 0.00300 -0.00177 -0.00359 -0.00246 -0.00234 80 4ZZ -0.00417 -0.00363 -0.00037 -0.00114 -0.00172 81 4XY -0.00359 0.00866 0.00565 -0.00419 0.00131 82 4XZ -0.00331 -0.00153 0.00194 -0.00207 -0.00115 83 4YZ -0.00105 0.00500 0.00651 -0.00349 0.00008 84 10 C 1S -0.00349 0.02463 -0.00014 -0.00463 0.00839 85 2S 0.00902 -0.05102 0.00162 0.00878 -0.02264 86 2PX 0.03957 -0.03565 0.02037 -0.01742 0.09645 87 2PY -0.05643 -0.03072 0.03455 0.17682 0.01478 88 2PZ 0.01218 -0.05812 -0.07103 -0.16056 0.17350 89 3S 0.00567 -0.07292 -0.00360 0.01651 -0.03049 90 3PX 0.01874 -0.00452 0.01336 -0.00171 0.02873 91 3PY -0.01495 -0.01738 0.01331 0.06450 0.03417 92 3PZ 0.00466 -0.00741 -0.02521 -0.06294 0.02985 93 4XX -0.00234 0.00114 -0.00161 -0.00236 -0.00042 94 4YY 0.00099 0.00238 -0.00054 -0.00271 0.00839 95 4ZZ 0.00089 -0.00139 0.00171 0.00324 -0.00302 96 4XY -0.00019 -0.00362 -0.00085 -0.00053 0.00672 97 4XZ -0.00186 -0.00210 -0.00281 -0.00193 -0.00159 98 4YZ 0.00151 -0.00592 -0.00015 -0.00164 0.01003 99 11 C 1S -0.00353 -0.02463 -0.00016 -0.00462 -0.00842 100 2S 0.00911 0.05102 0.00166 0.00875 0.02269 101 2PX 0.03963 0.03566 0.02042 -0.01752 -0.09665 102 2PY 0.05635 -0.03089 -0.03455 -0.17672 0.01498 103 2PZ 0.01232 0.05809 -0.07090 -0.16069 -0.17365 104 3S 0.00577 0.07290 -0.00351 0.01647 0.03057 105 3PX 0.01876 0.00452 0.01336 -0.00174 -0.02881 106 3PY 0.01491 -0.01742 -0.01333 -0.06446 0.03421 107 3PZ 0.00471 0.00741 -0.02521 -0.06298 -0.02989 108 4XX -0.00235 -0.00114 -0.00161 -0.00236 0.00042 109 4YY 0.00099 -0.00237 -0.00053 -0.00271 -0.00840 110 4ZZ 0.00089 0.00139 0.00171 0.00324 0.00302 111 4XY 0.00019 -0.00363 0.00085 0.00053 0.00672 112 4XZ -0.00186 0.00210 -0.00280 -0.00193 0.00159 113 4YZ -0.00152 -0.00592 0.00014 0.00164 0.01002 114 12 C 1S -0.00143 0.02773 -0.00131 0.00249 -0.02561 115 2S 0.00067 -0.05677 0.00179 -0.00399 0.06155 116 2PX 0.03656 0.03203 0.08588 0.15856 -0.06340 117 2PY 0.01724 0.02661 0.00829 0.01850 0.27219 118 2PZ -0.08430 -0.00714 0.04112 0.20379 0.07406 119 3S 0.01213 -0.08795 0.00866 -0.01956 0.08029 120 3PX 0.01714 0.01040 0.03183 0.05695 -0.02258 121 3PY 0.01485 -0.00014 0.01118 -0.00161 0.07577 122 3PZ -0.03525 -0.01833 0.01014 0.06742 0.03265 123 4XX -0.00483 0.00072 -0.00147 -0.00309 0.00228 124 4YY 0.00154 -0.00362 0.00053 -0.00209 -0.01246 125 4ZZ 0.00330 0.00675 0.00119 0.00467 0.00253 126 4XY 0.00220 0.00125 0.00282 0.00436 0.00026 127 4XZ 0.00178 -0.00084 0.00120 -0.00173 0.00052 128 4YZ -0.00279 -0.00099 0.00068 0.00338 0.00213 129 13 C 1S 0.00114 -0.00485 -0.00272 0.00614 -0.00812 130 2S -0.00224 0.00759 0.00645 -0.01436 0.01326 131 2PX 0.18475 -0.00361 0.00981 -0.15768 0.05161 132 2PY 0.00407 -0.00031 0.04540 0.11223 0.01603 133 2PZ -0.18254 -0.06268 -0.13111 -0.11237 0.13084 134 3S -0.00622 0.02264 0.00298 -0.02462 0.06427 135 3PX 0.08231 0.00962 -0.00132 -0.06597 0.02053 136 3PY 0.00235 0.01059 0.01845 0.05667 0.04172 137 3PZ -0.08250 -0.02304 -0.06198 -0.04763 0.06384 138 4XX -0.00767 -0.00112 -0.00465 -0.00090 0.00382 139 4YY -0.00008 -0.00164 0.00130 0.00105 -0.00522 140 4ZZ 0.00637 0.00150 0.00426 0.00263 -0.00081 141 4XY -0.00093 0.00079 0.00037 0.00199 0.00014 142 4XZ 0.00411 -0.00214 0.00052 -0.00431 0.00578 143 4YZ 0.00199 0.00485 0.00138 0.00083 -0.00636 144 14 C 1S 0.00118 0.00485 -0.00272 0.00614 0.00813 145 2S -0.00232 -0.00760 0.00646 -0.01437 -0.01329 146 2PX 0.18489 0.00350 0.00979 -0.15769 -0.05156 147 2PY -0.00418 -0.00038 -0.04537 -0.11211 0.01624 148 2PZ -0.18249 0.06273 -0.13101 -0.11248 -0.13115 149 3S -0.00633 -0.02264 0.00300 -0.02463 -0.06434 150 3PX 0.08237 -0.00964 -0.00135 -0.06596 -0.02050 151 3PY -0.00241 0.01056 -0.01844 -0.05664 0.04179 152 3PZ -0.08247 0.02306 -0.06194 -0.04768 -0.06396 153 4XX -0.00767 0.00112 -0.00465 -0.00090 -0.00383 154 4YY -0.00007 0.00164 0.00130 0.00105 0.00522 155 4ZZ 0.00637 -0.00150 0.00425 0.00263 0.00083 156 4XY 0.00095 0.00079 -0.00036 -0.00199 0.00014 157 4XZ 0.00411 0.00214 0.00052 -0.00431 -0.00579 158 4YZ -0.00199 0.00485 -0.00138 -0.00083 -0.00635 159 15 C 1S -0.00148 -0.02773 -0.00135 0.00250 0.02560 160 2S 0.00079 0.05677 0.00186 -0.00401 -0.06154 161 2PX 0.03661 -0.03201 0.08585 0.15855 0.06353 162 2PY -0.01720 0.02666 -0.00845 -0.01870 0.27221 163 2PZ -0.08435 0.00725 0.04118 0.20378 -0.07374 164 3S 0.01228 0.08796 0.00881 -0.01961 -0.08028 165 3PX 0.01717 -0.01040 0.03182 0.05695 0.02261 166 3PY -0.01482 -0.00013 -0.01126 0.00155 0.07582 167 3PZ -0.03529 0.01838 0.01019 0.06741 -0.03258 168 4XX -0.00484 -0.00072 -0.00147 -0.00309 -0.00229 169 4YY 0.00155 0.00362 0.00053 -0.00209 0.01246 170 4ZZ 0.00330 -0.00675 0.00118 0.00468 -0.00253 171 4XY -0.00219 0.00125 -0.00281 -0.00436 0.00026 172 4XZ 0.00178 0.00084 0.00120 -0.00173 -0.00051 173 4YZ 0.00279 -0.00098 -0.00068 -0.00338 0.00213 174 16 H 1S 0.00163 -0.07066 -0.01679 -0.02073 0.10555 175 2S -0.00285 -0.05493 -0.01640 -0.01922 0.10269 176 17 H 1S 0.00176 0.07069 -0.01666 -0.02077 -0.10567 177 2S -0.00276 0.05496 -0.01629 -0.01926 -0.10281 178 18 H 1S -0.00090 -0.03959 0.00072 -0.01336 -0.15344 179 2S -0.00028 -0.02767 0.00354 -0.01278 -0.15451 180 19 H 1S 0.10438 0.04534 0.06525 0.03267 -0.07126 181 2S 0.08006 0.04337 0.04534 0.03585 -0.05863 182 20 H 1S 0.10434 -0.04539 0.06518 0.03270 0.07146 183 2S 0.08004 -0.04340 0.04526 0.03589 0.05882 184 21 H 1S -0.00085 0.03962 0.00067 -0.01339 0.15343 185 2S -0.00026 0.02769 0.00350 -0.01281 0.15449 186 22 H 1S -0.13221 0.00647 -0.03998 0.03325 -0.00454 187 2S -0.09710 0.00150 -0.03498 0.03323 -0.00064 188 23 H 1S -0.13212 -0.00643 -0.04002 0.03328 0.00448 189 2S -0.09704 -0.00145 -0.03501 0.03325 0.00058 31 32 33 34 35 O O O O O Eigenvalues -- -0.39271 -0.38371 -0.36042 -0.35581 -0.34228 1 1 C 1S -0.02244 -0.02757 -0.00004 0.01612 0.00000 2 2S 0.05425 0.06618 0.00009 -0.04072 0.00000 3 2PX -0.11347 -0.13266 -0.00003 -0.01652 -0.00003 4 2PY 0.00003 0.00001 0.04814 -0.00001 -0.18313 5 2PZ -0.00603 0.00955 -0.00028 0.22078 -0.00007 6 3S 0.06528 0.07421 0.00011 -0.05054 0.00000 7 3PX -0.04388 -0.05036 -0.00006 0.02436 0.00000 8 3PY 0.00001 0.00002 0.00489 -0.00003 -0.02564 9 3PZ -0.00566 -0.01113 -0.00011 0.07625 -0.00001 10 4XX -0.00113 -0.00203 0.00002 -0.01537 0.00001 11 4YY -0.00604 -0.01033 0.00000 -0.00067 -0.00001 12 4ZZ 0.00617 0.01056 -0.00001 0.01661 0.00001 13 4XY 0.00000 0.00000 -0.01386 -0.00002 0.02049 14 4XZ 0.00655 0.00837 0.00000 -0.00146 0.00001 15 4YZ -0.00001 -0.00001 0.00632 0.00000 0.00894 16 2 C 1S 0.00881 0.01298 -0.00688 -0.00101 0.03571 17 2S -0.02055 -0.02769 0.01614 0.00833 -0.07866 18 2PX 0.06652 0.10567 -0.02518 0.11264 -0.04140 19 2PY 0.14418 0.18403 -0.01333 -0.18247 -0.01266 20 2PZ -0.05466 -0.07352 0.12461 -0.10646 -0.03559 21 3S -0.04039 -0.05507 0.02506 -0.00665 -0.13205 22 3PX 0.03762 0.04916 -0.05834 0.06352 0.02068 23 3PY 0.02968 0.04152 -0.02535 -0.06062 0.03833 24 3PZ -0.01635 -0.03880 0.04751 -0.07596 0.00097 25 4XX 0.00468 0.01001 -0.00040 -0.00009 -0.00043 26 4YY -0.00538 -0.00736 -0.00517 0.00506 0.00929 27 4ZZ 0.00424 0.00350 0.00593 -0.00894 -0.00417 28 4XY -0.00566 -0.00593 -0.00367 0.00150 0.00532 29 4XZ 0.00535 0.00646 0.00271 -0.00417 -0.00841 30 4YZ -0.00316 -0.00338 0.00845 0.00737 0.00321 31 3 C 1S 0.00882 0.01297 0.00690 -0.00101 -0.03570 32 2S -0.02056 -0.02768 -0.01619 0.00834 0.07864 33 2PX 0.06648 0.10562 0.02495 0.11275 0.04135 34 2PY -0.14414 -0.18397 -0.01400 0.18247 -0.01276 35 2PZ -0.05471 -0.07354 -0.12434 -0.10664 0.03561 36 3S -0.04049 -0.05509 -0.02509 -0.00668 0.13200 37 3PX 0.03762 0.04914 0.05819 0.06368 -0.02070 38 3PY -0.02970 -0.04148 -0.02555 0.06055 0.03832 39 3PZ -0.01636 -0.03877 -0.04734 -0.07604 -0.00093 40 4XX 0.00469 0.01002 0.00042 -0.00009 0.00044 41 4YY -0.00539 -0.00737 0.00514 0.00509 -0.00930 42 4ZZ 0.00424 0.00350 -0.00590 -0.00896 0.00418 43 4XY 0.00566 0.00593 -0.00366 -0.00151 0.00531 44 4XZ 0.00536 0.00647 -0.00270 -0.00419 0.00842 45 4YZ 0.00314 0.00335 0.00849 -0.00733 0.00320 46 4 H 1S 0.03118 0.05562 -0.00015 0.13033 0.00000 47 2S 0.00814 0.04281 -0.00016 0.13193 0.00000 48 5 H 1S 0.06853 0.07630 -0.04598 -0.05900 -0.02357 49 2S 0.07624 0.07347 -0.04488 -0.05800 0.00041 50 6 H 1S 0.06848 0.07620 0.04619 -0.05890 0.02359 51 2S 0.07622 0.07342 0.04509 -0.05791 -0.00039 52 7 H 1S -0.04112 -0.05092 0.00009 -0.08176 0.00000 53 2S -0.04799 -0.06290 0.00008 -0.07923 0.00000 54 8 O 1S 0.02619 0.03221 -0.01210 -0.02282 0.03658 55 2S -0.05161 -0.06572 0.02822 0.04299 -0.07398 56 2PX -0.03851 -0.05688 0.16234 0.07979 -0.09705 57 2PY 0.14461 0.18267 -0.10920 -0.12272 0.35733 58 2PZ -0.05130 -0.10019 -0.17348 -0.09490 0.07124 59 3S -0.12398 -0.14457 0.02792 0.11625 -0.14553 60 3PX -0.02592 -0.03996 0.11843 0.05485 -0.07247 61 3PY 0.08916 0.11658 -0.07455 -0.07334 0.23914 62 3PZ -0.03466 -0.06715 -0.11471 -0.06070 0.04904 63 4XX -0.00164 -0.00342 -0.00366 -0.00874 0.00237 64 4YY 0.01116 0.01302 -0.00374 -0.00917 0.01766 65 4ZZ 0.00289 0.00362 0.00473 0.00467 -0.00107 66 4XY -0.00092 -0.00145 0.00838 -0.00002 -0.00808 67 4XZ 0.00088 0.00186 0.00243 0.00386 0.00110 68 4YZ -0.00058 -0.00253 -0.00595 -0.00517 0.00132 69 9 O 1S 0.02619 0.03221 0.01219 -0.02279 -0.03659 70 2S -0.05161 -0.06570 -0.02841 0.04293 0.07399 71 2PX -0.03851 -0.05687 -0.16263 0.07931 0.09715 72 2PY -0.14455 -0.18249 -0.10979 0.12243 0.35731 73 2PZ -0.05141 -0.10034 0.17350 -0.09428 -0.07099 74 3S -0.12399 -0.14455 -0.02838 0.11619 0.14556 75 3PX -0.02591 -0.03996 -0.11864 0.05450 0.07254 76 3PY -0.08912 -0.11647 -0.07491 0.07314 0.23912 77 3PZ -0.03474 -0.06726 0.11471 -0.06029 -0.04888 78 4XX -0.00164 -0.00342 0.00369 -0.00873 -0.00238 79 4YY 0.01115 0.01301 0.00378 -0.00916 -0.01766 80 4ZZ 0.00289 0.00363 -0.00474 0.00466 0.00107 81 4XY 0.00093 0.00145 0.00838 0.00004 -0.00808 82 4XZ 0.00088 0.00186 -0.00243 0.00385 -0.00110 83 4YZ 0.00058 0.00254 -0.00595 0.00514 0.00131 84 10 C 1S -0.01826 0.00530 -0.00572 -0.00735 -0.00685 85 2S 0.04229 -0.01019 0.00557 0.01775 0.01480 86 2PX -0.07337 -0.01526 0.02634 -0.12072 -0.00687 87 2PY -0.17579 0.16769 -0.00672 0.07631 0.00256 88 2PZ -0.12227 0.02291 -0.04811 -0.00965 -0.02067 89 3S 0.06740 -0.02132 0.07668 0.00533 0.02642 90 3PX -0.02903 -0.01626 0.01303 -0.06313 -0.00681 91 3PY -0.04766 0.05173 -0.02090 0.02557 0.00109 92 3PZ -0.04617 0.01153 -0.04595 0.00415 -0.01406 93 4XX -0.00340 0.00225 -0.00141 0.00070 -0.00108 94 4YY 0.00504 -0.00318 -0.00417 -0.00071 -0.00255 95 4ZZ -0.00741 0.00514 0.00321 -0.00141 0.00146 96 4XY -0.00152 0.00146 0.00231 0.00173 -0.00010 97 4XZ -0.00463 0.00523 -0.00231 0.00495 0.00116 98 4YZ -0.00210 0.00032 -0.00177 -0.00138 -0.00043 99 11 C 1S -0.01825 0.00530 0.00574 -0.00734 0.00685 100 2S 0.04228 -0.01019 -0.00562 0.01774 -0.01480 101 2PX -0.07317 -0.01518 -0.02605 -0.12077 0.00685 102 2PY 0.17585 -0.16771 -0.00666 -0.07630 0.00244 103 2PZ -0.12188 0.02296 0.04816 -0.00950 0.02066 104 3S 0.06735 -0.02136 -0.07670 0.00520 -0.02641 105 3PX -0.02897 -0.01622 -0.01289 -0.06317 0.00679 106 3PY 0.04763 -0.05175 -0.02089 -0.02560 0.00104 107 3PZ -0.04608 0.01155 0.04594 0.00425 0.01405 108 4XX -0.00340 0.00225 0.00141 0.00071 0.00108 109 4YY 0.00505 -0.00318 0.00416 -0.00070 0.00254 110 4ZZ -0.00741 0.00514 -0.00320 -0.00141 -0.00146 111 4XY 0.00152 -0.00148 0.00231 -0.00173 -0.00009 112 4XZ -0.00464 0.00522 0.00230 0.00495 -0.00116 113 4YZ 0.00209 -0.00034 -0.00177 0.00136 -0.00043 114 12 C 1S -0.00049 -0.00561 0.00327 -0.00937 0.00806 115 2S 0.00087 0.01322 -0.00927 0.02420 -0.02115 116 2PX 0.01561 -0.00788 -0.08290 -0.09717 -0.00022 117 2PY -0.02232 0.04064 -0.10201 0.02343 -0.06575 118 2PZ 0.03901 0.05674 0.04969 0.08945 0.02110 119 3S -0.00257 0.01692 0.01425 0.01027 0.00228 120 3PX -0.01570 -0.00022 -0.05601 -0.05024 -0.01372 121 3PY -0.01388 -0.00065 -0.01509 0.00435 -0.02028 122 3PZ -0.01616 0.02455 0.04578 0.05750 0.01567 123 4XX -0.00157 -0.00432 0.00000 -0.00682 0.00363 124 4YY 0.00228 -0.00307 0.00454 -0.00449 0.00270 125 4ZZ 0.00012 0.00398 -0.00509 0.00561 -0.00425 126 4XY 0.00423 -0.00581 -0.00277 -0.00142 0.00001 127 4XZ -0.00079 0.00079 -0.00169 0.00341 -0.00235 128 4YZ 0.00990 -0.00392 0.00156 0.00227 0.00048 129 13 C 1S 0.01618 -0.01282 0.00660 0.00104 0.00459 130 2S -0.03490 0.02969 -0.01210 -0.00557 -0.00417 131 2PX -0.08278 0.09708 -0.13205 0.07299 -0.12324 132 2PY -0.16943 0.17685 -0.00386 -0.08674 -0.00096 133 2PZ -0.10851 0.00318 0.15907 -0.07854 0.09110 134 3S -0.07107 0.03656 -0.04647 0.00539 -0.04719 135 3PX -0.05020 0.04745 -0.05935 0.03973 -0.07234 136 3PY -0.06559 0.08128 -0.01878 -0.04070 -0.01408 137 3PZ -0.04384 0.00594 0.06341 -0.03344 0.03989 138 4XX 0.00111 -0.00761 0.00484 -0.00714 0.00552 139 4YY -0.00554 0.00533 0.00250 -0.00312 0.00140 140 4ZZ 0.00950 -0.00152 -0.00688 0.01035 -0.00482 141 4XY -0.00032 0.00028 0.00731 -0.00001 0.00714 142 4XZ -0.00233 0.00412 -0.00383 0.00403 -0.00455 143 4YZ 0.00076 0.00038 -0.01189 -0.00014 -0.00668 144 14 C 1S 0.01617 -0.01282 -0.00660 0.00102 -0.00458 145 2S -0.03488 0.02970 0.01211 -0.00554 0.00415 146 2PX -0.08267 0.09693 0.13187 0.07346 0.12325 147 2PY 0.16949 -0.17692 -0.00402 0.08670 -0.00085 148 2PZ -0.10817 0.00335 -0.15883 -0.07887 -0.09109 149 3S -0.07100 0.03658 0.04648 0.00551 0.04718 150 3PX -0.05018 0.04737 0.05924 0.03994 0.07234 151 3PY 0.06559 -0.08134 -0.01885 0.04063 -0.01404 152 3PZ -0.04369 0.00603 -0.06330 -0.03358 -0.03988 153 4XX 0.00112 -0.00761 -0.00481 -0.00716 -0.00551 154 4YY -0.00555 0.00533 -0.00250 -0.00313 -0.00141 155 4ZZ 0.00949 -0.00152 0.00685 0.01037 0.00483 156 4XY 0.00031 -0.00028 0.00732 0.00004 0.00714 157 4XZ -0.00233 0.00412 0.00381 0.00404 0.00454 158 4YZ -0.00075 -0.00037 -0.01189 0.00010 -0.00668 159 15 C 1S -0.00053 -0.00564 -0.00325 -0.00940 -0.00806 160 2S 0.00098 0.01328 0.00923 0.02425 0.02116 161 2PX 0.01548 -0.00804 0.08313 -0.09706 0.00016 162 2PY 0.02194 -0.04080 -0.10203 -0.02372 -0.06580 163 2PZ 0.03919 0.05685 -0.04994 0.08933 -0.02109 164 3S -0.00245 0.01698 -0.01427 0.01035 -0.00228 165 3PX -0.01575 -0.00030 0.05615 -0.05013 0.01370 166 3PY 0.01382 0.00063 -0.01507 -0.00443 -0.02028 167 3PZ -0.01609 0.02460 -0.04590 0.05739 -0.01566 168 4XX -0.00157 -0.00431 0.00002 -0.00683 -0.00363 169 4YY 0.00227 -0.00309 -0.00454 -0.00450 -0.00271 170 4ZZ 0.00011 0.00398 0.00508 0.00562 0.00426 171 4XY -0.00422 0.00582 -0.00277 0.00141 0.00001 172 4XZ -0.00080 0.00080 0.00168 0.00341 0.00235 173 4YZ -0.00990 0.00391 0.00156 -0.00227 0.00048 174 16 H 1S -0.11627 0.05920 -0.01320 -0.00104 -0.00283 175 2S -0.11396 0.05874 -0.00420 0.00462 -0.00154 176 17 H 1S -0.11608 0.05931 0.01325 -0.00096 0.00286 177 2S -0.11379 0.05883 0.00422 0.00468 0.00157 178 18 H 1S 0.01759 -0.02448 0.05547 -0.02404 0.03338 179 2S 0.01247 -0.03498 0.06521 -0.02427 0.02824 180 19 H 1S 0.08878 -0.02232 -0.11580 0.07479 -0.07128 181 2S 0.09372 -0.01837 -0.11095 0.07444 -0.06842 182 20 H 1S 0.08859 -0.02244 0.11563 0.07507 0.07133 183 2S 0.09357 -0.01846 0.11078 0.07470 0.06848 184 21 H 1S 0.01740 -0.02455 -0.05549 -0.02415 -0.03343 185 2S 0.01226 -0.03505 -0.06524 -0.02441 -0.02830 186 22 H 1S 0.04070 -0.08069 -0.11234 -0.04886 -0.09748 187 2S 0.03431 -0.07639 -0.10887 -0.04737 -0.09206 188 23 H 1S 0.04061 -0.08075 0.11250 -0.04854 0.09751 189 2S 0.03424 -0.07643 0.10903 -0.04707 0.09209 36 37 38 39 40 O O O O O Eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27335 -0.19883 1 1 C 1S 0.00001 0.00000 0.00444 0.00593 -0.00003 2 2S -0.00003 0.00001 -0.01311 -0.01653 0.00008 3 2PX -0.00004 0.00004 -0.02837 -0.06389 -0.00024 4 2PY -0.04397 0.03000 -0.00001 -0.00003 0.00292 5 2PZ 0.00003 -0.00005 0.07570 0.07329 0.00023 6 3S -0.00003 0.00000 -0.00839 -0.02357 0.00016 7 3PX 0.00000 0.00000 -0.00187 -0.01901 0.00006 8 3PY 0.01937 -0.00906 -0.00003 0.00001 0.00959 9 3PZ 0.00001 -0.00002 0.01616 -0.03450 -0.00005 10 4XX -0.00001 0.00001 -0.00877 -0.01600 -0.00006 11 4YY 0.00000 0.00000 0.00047 -0.00109 -0.00001 12 4ZZ 0.00001 -0.00001 0.00854 0.01900 0.00006 13 4XY -0.00146 0.00357 0.00001 0.00000 0.00820 14 4XZ 0.00000 0.00000 0.00092 0.00233 0.00002 15 4YZ 0.01814 -0.01262 -0.00002 -0.00001 -0.00981 16 2 C 1S 0.00080 0.00099 0.00265 0.01246 -0.00513 17 2S -0.00311 -0.00443 -0.00362 -0.03465 0.00533 18 2PX -0.09825 0.05468 0.04956 0.03304 -0.07675 19 2PY 0.02703 -0.01291 -0.07418 -0.00593 -0.01066 20 2PZ 0.01444 -0.03111 -0.04922 -0.03107 0.10527 21 3S -0.02131 0.02190 -0.00558 -0.02157 0.04139 22 3PX -0.03569 0.05120 0.04028 0.04414 -0.04982 23 3PY 0.04880 -0.03741 -0.02005 -0.00677 0.03352 24 3PZ 0.03305 -0.00538 -0.03432 -0.01949 0.06273 25 4XX -0.01402 0.00577 0.00099 0.01062 0.00938 26 4YY 0.00594 -0.00205 0.00285 -0.00280 -0.00302 27 4ZZ 0.00716 -0.00353 -0.00431 -0.00511 -0.00318 28 4XY -0.00348 0.00204 -0.00135 0.00031 -0.00525 29 4XZ -0.00106 -0.00050 -0.00320 -0.00978 -0.01071 30 4YZ 0.00314 -0.00315 0.00357 0.00002 0.00710 31 3 C 1S -0.00081 -0.00098 0.00262 0.01245 0.00505 32 2S 0.00314 0.00442 -0.00356 -0.03465 -0.00520 33 2PX 0.09825 -0.05471 0.04944 0.03307 0.07558 34 2PY 0.02715 -0.01301 0.07415 0.00592 -0.01107 35 2PZ -0.01451 0.03115 -0.04914 -0.03111 -0.10405 36 3S 0.02137 -0.02192 -0.00548 -0.02145 -0.04085 37 3PX 0.03572 -0.05124 0.04017 0.04414 0.04909 38 3PY 0.04884 -0.03742 0.02000 0.00675 0.03318 39 3PZ -0.03307 0.00538 -0.03427 -0.01947 -0.06188 40 4XX 0.01401 -0.00578 0.00097 0.01061 -0.00930 41 4YY -0.00593 0.00205 0.00285 -0.00280 0.00300 42 4ZZ -0.00716 0.00354 -0.00431 -0.00511 0.00312 43 4XY -0.00349 0.00204 0.00136 -0.00031 -0.00531 44 4XZ 0.00105 0.00051 -0.00320 -0.00978 0.01068 45 4YZ 0.00313 -0.00314 -0.00356 -0.00002 0.00716 46 4 H 1S 0.00002 -0.00004 0.05415 0.09022 0.00033 47 2S 0.00003 -0.00004 0.06180 0.16561 0.00041 48 5 H 1S 0.02532 -0.00155 -0.02696 -0.02182 -0.06187 49 2S 0.02056 0.01849 -0.02846 -0.02315 -0.10934 50 6 H 1S -0.02536 0.00160 -0.02691 -0.02180 0.06172 51 2S -0.02060 -0.01843 -0.02846 -0.02314 0.10899 52 7 H 1S -0.00005 0.00004 -0.04747 -0.08733 -0.00031 53 2S -0.00004 0.00004 -0.05020 -0.10110 -0.00053 54 8 O 1S 0.00887 -0.00567 -0.00448 0.00157 -0.00467 55 2S -0.01549 0.00892 0.00865 -0.00132 0.01293 56 2PX 0.09158 -0.09886 0.06583 0.15496 -0.12884 57 2PY 0.19962 -0.09850 -0.03146 -0.00105 -0.00639 58 2PZ -0.24451 0.16760 -0.06265 -0.20714 0.14140 59 3S -0.02639 0.03396 0.01696 -0.02668 0.02432 60 3PX 0.06964 -0.07675 0.04565 0.11384 -0.10422 61 3PY 0.13690 -0.06439 -0.02363 -0.01267 -0.00463 62 3PZ -0.17034 0.11487 -0.04126 -0.14558 0.11174 63 4XX -0.00450 0.00291 -0.00414 -0.00529 -0.00148 64 4YY 0.01000 -0.00548 -0.00143 -0.00041 0.00040 65 4ZZ 0.00129 -0.00161 0.00268 0.00702 0.00224 66 4XY 0.00095 -0.00324 0.00142 0.00507 -0.00425 67 4XZ 0.00292 -0.00164 0.00087 -0.00014 0.00227 68 4YZ -0.01016 0.00658 -0.00331 -0.00748 0.00549 69 9 O 1S -0.00889 0.00568 -0.00448 0.00156 0.00468 70 2S 0.01552 -0.00893 0.00865 -0.00130 -0.01290 71 2PX -0.09128 0.09869 0.06604 0.15500 0.12981 72 2PY 0.19959 -0.09847 0.03125 0.00110 -0.00654 73 2PZ 0.24464 -0.16760 -0.06305 -0.20726 -0.14292 74 3S 0.02646 -0.03399 0.01695 -0.02661 -0.02448 75 3PX -0.06943 0.07664 0.04581 0.11386 0.10504 76 3PY 0.13689 -0.06438 0.02348 0.01270 -0.00475 77 3PZ 0.17043 -0.11486 -0.04154 -0.14566 -0.11299 78 4XX 0.00450 -0.00290 -0.00415 -0.00529 0.00149 79 4YY -0.01000 0.00548 -0.00142 -0.00042 -0.00038 80 4ZZ -0.00129 0.00161 0.00269 0.00702 -0.00223 81 4XY 0.00094 -0.00323 -0.00143 -0.00507 -0.00429 82 4XZ -0.00293 0.00164 0.00088 -0.00014 -0.00226 83 4YZ -0.01016 0.00658 0.00332 0.00748 0.00552 84 10 C 1S 0.00546 -0.00342 -0.00471 0.00858 0.00391 85 2S -0.01198 0.02222 0.01557 -0.00879 -0.00853 86 2PX -0.01545 -0.06253 -0.00376 0.26243 0.17197 87 2PY -0.00283 0.01978 -0.21231 0.01433 -0.02461 88 2PZ -0.10106 -0.17194 0.00459 -0.10503 -0.03353 89 3S -0.04003 -0.07962 0.00306 -0.06240 0.01516 90 3PX 0.02047 -0.00936 0.00176 0.17194 0.11381 91 3PY 0.00507 0.04786 -0.07725 0.00006 -0.04999 92 3PZ -0.02525 -0.01166 0.01289 -0.05519 -0.03889 93 4XX -0.00048 -0.00257 -0.00262 -0.00038 -0.00365 94 4YY 0.00000 0.00131 0.00904 -0.00166 -0.00310 95 4ZZ -0.00229 -0.00254 -0.00913 0.00664 0.00882 96 4XY -0.00156 -0.00523 -0.00116 -0.00734 0.01253 97 4XZ -0.00516 -0.00480 -0.00537 -0.00114 -0.00525 98 4YZ -0.00859 -0.01432 -0.00442 0.00567 -0.00048 99 11 C 1S -0.00546 0.00343 -0.00470 0.00857 -0.00388 100 2S 0.01199 -0.02226 0.01553 -0.00879 0.00850 101 2PX 0.01556 0.06261 -0.00360 0.26240 -0.17315 102 2PY -0.00269 0.01931 0.21235 -0.01434 -0.02470 103 2PZ 0.10104 0.17190 0.00490 -0.10519 0.03420 104 3S 0.04001 0.07962 0.00314 -0.06234 -0.01523 105 3PX -0.02041 0.00939 0.00184 0.17193 -0.11480 106 3PY 0.00513 0.04772 0.07731 -0.00005 -0.05008 107 3PZ 0.02525 0.01165 0.01294 -0.05528 0.03948 108 4XX 0.00048 0.00258 -0.00262 -0.00038 0.00365 109 4YY 0.00001 -0.00131 0.00903 -0.00166 0.00310 110 4ZZ 0.00227 0.00254 -0.00912 0.00663 -0.00880 111 4XY -0.00156 -0.00523 0.00115 0.00734 0.01249 112 4XZ 0.00515 0.00480 -0.00536 -0.00113 0.00524 113 4YZ -0.00859 -0.01433 0.00442 -0.00566 -0.00046 114 12 C 1S -0.01039 0.00365 -0.00051 -0.01361 0.01252 115 2S 0.02623 -0.00430 -0.00521 0.02317 -0.02013 116 2PX -0.10980 -0.14518 0.06342 0.09011 -0.23815 117 2PY 0.02157 0.03634 -0.18641 0.06738 -0.08157 118 2PZ -0.10664 -0.18817 -0.02157 -0.07793 0.17253 119 3S 0.02013 -0.05893 0.02337 0.08340 -0.08091 120 3PX -0.05729 -0.04710 0.02080 0.05458 -0.18783 121 3PY -0.00854 -0.02069 -0.05337 0.06724 -0.04915 122 3PZ -0.05895 -0.07577 -0.01158 -0.05311 0.13456 123 4XX -0.00384 0.00831 -0.00787 0.00385 -0.00749 124 4YY -0.00082 -0.00355 0.02057 -0.00279 0.00190 125 4ZZ 0.00238 -0.00243 -0.00985 -0.00602 0.00592 126 4XY -0.00279 -0.00402 -0.00408 0.00553 -0.00301 127 4XZ 0.00407 0.00049 -0.00399 0.01024 -0.00280 128 4YZ -0.00422 -0.00704 0.00248 -0.00196 0.00244 129 13 C 1S -0.00285 -0.00736 -0.00612 -0.00358 0.00732 130 2S 0.01011 0.01765 0.01714 0.00924 -0.01166 131 2PX 0.18994 0.10605 -0.03115 -0.00764 0.06154 132 2PY -0.00990 -0.01445 0.26547 -0.06589 -0.01239 133 2PZ -0.00295 0.19473 -0.01907 0.04405 -0.05410 134 3S 0.00557 0.05676 0.00446 0.00822 -0.06516 135 3PX 0.09393 0.06542 -0.02602 -0.00943 0.03995 136 3PY 0.00205 -0.00339 0.13071 -0.04384 -0.02220 137 3PZ -0.01040 0.10448 -0.01726 -0.00290 -0.01216 138 4XX -0.00517 0.00491 -0.00670 0.00770 -0.01392 139 4YY 0.00085 0.00028 0.01192 -0.00217 0.00384 140 4ZZ 0.00198 -0.00872 -0.00829 -0.00532 0.01127 141 4XY -0.01180 -0.00620 -0.00350 0.00114 -0.00449 142 4XZ 0.00644 0.00377 -0.00174 -0.00082 0.00361 143 4YZ 0.00054 -0.01228 -0.00190 0.00164 0.00131 144 14 C 1S 0.00284 0.00737 -0.00611 -0.00357 -0.00724 145 2S -0.01009 -0.01768 0.01712 0.00923 0.01148 146 2PX -0.19000 -0.10596 -0.03114 -0.00758 -0.06191 147 2PY -0.01006 -0.01387 -0.26545 0.06590 -0.01250 148 2PZ 0.00295 -0.19472 -0.01962 0.04406 0.05391 149 3S -0.00556 -0.05677 0.00439 0.00817 0.06454 150 3PX -0.09397 -0.06535 -0.02603 -0.00937 -0.04013 151 3PY 0.00197 -0.00309 -0.13070 0.04387 -0.02241 152 3PZ 0.01039 -0.10446 -0.01754 -0.00290 0.01194 153 4XX 0.00516 -0.00490 -0.00672 0.00769 0.01394 154 4YY -0.00082 -0.00029 0.01192 -0.00217 -0.00385 155 4ZZ -0.00199 0.00873 -0.00827 -0.00532 -0.01128 156 4XY -0.01180 -0.00620 0.00352 -0.00114 -0.00450 157 4XZ -0.00644 -0.00378 -0.00173 -0.00082 -0.00362 158 4YZ 0.00054 -0.01228 0.00188 -0.00163 0.00131 159 15 C 1S 0.01039 -0.00365 -0.00053 -0.01361 -0.01252 160 2S -0.02622 0.00432 -0.00517 0.02315 0.02007 161 2PX 0.10990 0.14501 0.06356 0.09005 0.23854 162 2PY 0.02161 0.03590 0.18645 -0.06729 -0.08156 163 2PZ 0.10660 0.18829 -0.02124 -0.07800 -0.17268 164 3S -0.02011 0.05890 0.02350 0.08345 0.08131 165 3PX 0.05732 0.04703 0.02085 0.05454 0.18794 166 3PY -0.00856 -0.02081 0.05336 -0.06724 -0.04929 167 3PZ 0.05892 0.07580 -0.01150 -0.05317 -0.13483 168 4XX 0.00384 -0.00830 -0.00789 0.00384 0.00748 169 4YY 0.00085 0.00353 0.02058 -0.00279 -0.00191 170 4ZZ -0.00240 0.00244 -0.00985 -0.00602 -0.00588 171 4XY -0.00279 -0.00402 0.00409 -0.00553 -0.00302 172 4XZ -0.00408 -0.00049 -0.00398 0.01024 0.00272 173 4YZ -0.00422 -0.00704 -0.00246 0.00196 0.00245 174 16 H 1S -0.07396 -0.11248 -0.07626 0.02601 0.03212 175 2S -0.07386 -0.14741 -0.08575 0.02540 0.04364 176 17 H 1S 0.07390 0.11260 -0.07614 0.02595 -0.03210 177 2S 0.07380 0.14755 -0.08558 0.02533 -0.04363 178 18 H 1S -0.00964 -0.03356 0.15603 -0.02663 0.01803 179 2S -0.03104 -0.03864 0.17135 -0.03256 0.04971 180 19 H 1S 0.01564 -0.12290 -0.05432 -0.01782 0.06345 181 2S 0.00999 -0.12897 -0.06166 -0.04648 0.10810 182 20 H 1S -0.01575 0.12299 -0.05398 -0.01782 -0.06351 183 2S -0.01010 0.12907 -0.06131 -0.04648 -0.10815 184 21 H 1S 0.00976 0.03332 0.15608 -0.02660 -0.01810 185 2S 0.03117 0.03837 0.17138 -0.03251 -0.04983 186 22 H 1S 0.11723 0.00578 -0.04365 0.04224 0.08578 187 2S 0.11438 0.00549 -0.04742 0.04360 0.10749 188 23 H 1S -0.11724 -0.00570 -0.04339 0.04227 -0.08565 189 2S -0.11439 -0.00540 -0.04716 0.04361 -0.10709 41 42 43 44 45 O V V V V Eigenvalues -- -0.18688 0.00593 0.01910 0.07806 0.10110 1 1 C 1S 0.01017 -0.00523 0.00002 0.02922 0.00268 2 2S -0.02662 0.00926 -0.00004 -0.05146 0.00155 3 2PX 0.06810 0.00755 -0.00002 -0.00689 0.00231 4 2PY 0.00003 0.00005 0.02407 0.00009 0.00000 5 2PZ -0.06137 0.03503 -0.00012 -0.03681 0.01006 6 3S -0.05437 0.06878 -0.00028 -0.36679 -0.04079 7 3PX -0.02087 0.05496 -0.00020 -0.01940 -0.02560 8 3PY 0.00004 0.00000 0.00640 0.00022 0.00000 9 3PZ 0.01881 0.06201 -0.00021 -0.12755 0.00924 10 4XX 0.01765 -0.00236 0.00001 0.00515 0.00548 11 4YY 0.00308 0.00353 -0.00001 0.00199 -0.01007 12 4ZZ -0.01925 -0.00339 0.00001 0.00305 0.00351 13 4XY 0.00002 0.00003 0.00928 0.00001 0.00000 14 4XZ -0.00492 0.00246 -0.00001 0.00123 0.00208 15 4YZ -0.00002 -0.00002 -0.00601 0.00000 -0.00001 16 2 C 1S 0.01223 0.01418 -0.04010 0.03107 0.02105 17 2S -0.02006 -0.03410 0.08237 -0.05392 -0.06592 18 2PX 0.18826 0.16391 -0.21625 0.05751 -0.10919 19 2PY -0.06408 -0.02661 0.04945 -0.08741 0.01178 20 2PZ -0.20125 -0.13071 0.22234 0.06939 -0.13928 21 3S -0.08777 -0.04020 0.23668 -0.47658 -0.06706 22 3PX 0.13250 0.19658 -0.33445 0.10213 -0.33046 23 3PY -0.05801 -0.01492 0.16182 -0.22382 -0.04336 24 3PZ -0.14390 -0.16047 0.19366 0.13839 -0.28264 25 4XX -0.01173 0.00663 0.00018 0.00380 0.01404 26 4YY 0.00091 -0.00158 -0.00367 0.00043 -0.01371 27 4ZZ 0.01267 0.00285 -0.00831 0.00125 -0.00264 28 4XY -0.00942 -0.01384 -0.01056 -0.00465 0.01550 29 4XZ 0.00343 -0.01244 -0.00147 -0.00043 0.01173 30 4YZ 0.01077 0.01618 0.00973 -0.00223 0.01753 31 3 C 1S 0.01223 0.01443 0.03997 0.03112 0.02108 32 2S -0.02001 -0.03463 -0.08210 -0.05404 -0.06597 33 2PX 0.18875 0.16544 0.21522 0.05762 -0.10911 34 2PY 0.06412 0.02701 0.04931 0.08741 -0.01162 35 2PZ -0.20192 -0.13225 -0.22156 0.06936 -0.13920 36 3S -0.08797 -0.04154 -0.23609 -0.47688 -0.06746 37 3PX 0.13282 0.19876 0.33321 0.10252 -0.33037 38 3PY 0.05826 0.01602 0.16169 0.22404 0.04396 39 3PZ -0.14437 -0.16161 -0.19262 0.13857 -0.28238 40 4XX -0.01179 0.00662 -0.00023 0.00381 0.01403 41 4YY 0.00094 -0.00154 0.00367 0.00043 -0.01367 42 4ZZ 0.01267 0.00288 0.00831 0.00126 -0.00266 43 4XY 0.00938 0.01377 -0.01065 0.00465 -0.01552 44 4XZ 0.00350 -0.01242 0.00154 -0.00042 0.01171 45 4YZ -0.01073 -0.01611 0.00982 0.00223 -0.01755 46 4 H 1S -0.09324 -0.01462 0.00004 0.01067 0.01912 47 2S -0.11516 -0.11884 0.00042 0.33516 0.02316 48 5 H 1S 0.01930 -0.04373 -0.05309 0.01142 -0.05491 49 2S 0.04708 -0.11703 -0.26476 0.58102 -0.36598 50 6 H 1S 0.01968 -0.04337 0.05329 0.01145 -0.05489 51 2S 0.04774 -0.11519 0.26530 0.58166 -0.36543 52 7 H 1S 0.08806 -0.00329 0.00002 0.01500 0.03175 53 2S 0.15904 -0.04552 0.00020 0.16785 0.08868 54 8 O 1S -0.00140 0.00278 -0.00235 -0.00268 -0.03526 55 2S -0.00275 -0.00535 0.00576 -0.01224 0.06048 56 2PX -0.14468 -0.02834 -0.07238 0.00315 -0.14888 57 2PY -0.03028 -0.00367 0.01218 -0.00215 0.05971 58 2PZ 0.22330 0.09560 0.05628 0.00237 -0.07719 59 3S 0.02317 -0.02567 -0.00052 0.06651 0.39617 60 3PX -0.12366 -0.02413 -0.08230 -0.01573 -0.22192 61 3PY -0.02548 -0.00566 -0.01116 -0.03116 0.11616 62 3PZ 0.18715 0.10153 0.07876 0.00379 -0.12364 63 4XX -0.00185 -0.00330 -0.01078 -0.00812 -0.01129 64 4YY -0.00393 0.00054 -0.00071 -0.00583 -0.00623 65 4ZZ 0.00011 0.00422 0.00839 -0.00724 -0.00872 66 4XY -0.00533 0.00101 -0.00168 -0.00283 -0.00081 67 4XZ -0.00121 0.00171 -0.00164 -0.00303 0.00098 68 4YZ 0.00386 -0.00189 0.00109 -0.00212 -0.00161 69 9 O 1S -0.00137 0.00280 0.00234 -0.00265 -0.03526 70 2S -0.00284 -0.00540 -0.00573 -0.01230 0.06048 71 2PX -0.14386 -0.02779 0.07251 0.00319 -0.14891 72 2PY 0.03015 0.00370 0.01216 0.00220 -0.05960 73 2PZ 0.22246 0.09514 -0.05682 0.00233 -0.07722 74 3S 0.02294 -0.02561 0.00070 0.06626 0.39612 75 3PX -0.12297 -0.02355 0.08239 -0.01570 -0.22198 76 3PY 0.02538 0.00553 -0.01117 0.03122 -0.11601 77 3PZ 0.18648 0.10094 -0.07935 0.00376 -0.12366 78 4XX -0.00184 -0.00323 0.01080 -0.00810 -0.01129 79 4YY -0.00393 0.00054 0.00071 -0.00584 -0.00623 80 4ZZ 0.00009 0.00416 -0.00841 -0.00723 -0.00871 81 4XY 0.00530 -0.00102 -0.00168 0.00283 0.00081 82 4XZ -0.00122 0.00172 0.00163 -0.00302 0.00098 83 4YZ -0.00383 0.00190 0.00108 0.00212 0.00161 84 10 C 1S -0.00439 0.00397 -0.00291 0.02690 -0.00905 85 2S 0.00588 -0.00445 0.00416 -0.05885 0.01101 86 2PX 0.17792 -0.13714 -0.26920 -0.03450 0.04044 87 2PY -0.02506 0.02819 -0.00031 -0.02255 -0.00658 88 2PZ -0.09856 0.05762 0.14767 -0.05399 0.00362 89 3S 0.01085 -0.05953 0.01189 -0.26619 0.09298 90 3PX 0.15504 -0.19211 -0.36207 -0.09810 0.05699 91 3PY -0.02011 0.01208 0.05725 -0.06463 0.00557 92 3PZ -0.09133 0.09088 0.19641 -0.12542 -0.00102 93 4XX 0.00122 -0.00929 -0.00017 0.00465 -0.00370 94 4YY 0.00053 -0.00412 -0.00143 -0.00572 0.00207 95 4ZZ -0.00454 0.01460 0.00047 0.00459 -0.00361 96 4XY -0.00732 0.01634 -0.01479 0.00572 -0.00323 97 4XZ 0.00223 -0.00658 -0.00119 0.00282 0.00102 98 4YZ 0.00243 -0.00147 0.00738 0.00875 -0.00223 99 11 C 1S -0.00442 0.00398 0.00288 0.02689 -0.00906 100 2S 0.00594 -0.00445 -0.00413 -0.05881 0.01103 101 2PX 0.17671 -0.13562 0.27002 -0.03463 0.04043 102 2PY 0.02490 -0.02817 -0.00012 0.02258 0.00655 103 2PZ -0.09833 0.05679 -0.14809 -0.05394 0.00363 104 3S 0.01065 -0.05950 -0.01145 -0.26625 0.09312 105 3PX 0.15423 -0.19010 0.36328 -0.09826 0.05698 106 3PY 0.01976 -0.01180 0.05735 0.06462 -0.00558 107 3PZ -0.09101 0.08980 -0.19708 -0.12523 -0.00097 108 4XX 0.00125 -0.00930 0.00023 0.00465 -0.00370 109 4YY 0.00055 -0.00411 0.00146 -0.00571 0.00207 110 4ZZ -0.00460 0.01461 -0.00057 0.00458 -0.00361 111 4XY 0.00741 -0.01642 -0.01469 -0.00572 0.00324 112 4XZ 0.00227 -0.00658 0.00123 0.00281 0.00102 113 4YZ -0.00243 0.00150 0.00737 -0.00876 0.00223 114 12 C 1S -0.00343 -0.03169 -0.00823 0.02720 0.00342 115 2S 0.01733 0.05166 0.03433 -0.04910 -0.00934 116 2PX -0.06713 0.26806 0.00790 0.03293 0.01442 117 2PY -0.01058 0.10117 0.01579 0.09801 -0.02458 118 2PZ 0.02881 -0.20412 0.00795 -0.02049 0.02521 119 3S -0.04149 0.26048 -0.04448 -0.34779 -0.01674 120 3PX -0.02586 0.36660 0.05835 0.03404 -0.05817 121 3PY -0.03299 0.12842 0.01241 0.18373 -0.12780 122 3PZ 0.04984 -0.25651 0.03319 -0.05660 0.09943 123 4XX 0.00085 -0.00903 0.00217 -0.00056 -0.00670 124 4YY 0.00182 -0.00178 0.00282 0.01021 0.00340 125 4ZZ -0.00542 0.00056 -0.00975 -0.00431 0.00328 126 4XY -0.00105 -0.00656 -0.00027 -0.00489 0.00363 127 4XZ 0.01261 0.00180 0.02335 -0.00573 -0.00030 128 4YZ 0.00234 0.00341 0.00161 0.00387 -0.00825 129 13 C 1S -0.01520 0.00537 -0.01861 0.05072 0.04033 130 2S 0.03406 -0.01309 0.03528 -0.06973 -0.05993 131 2PX 0.05732 -0.00423 0.04606 0.03317 0.15241 132 2PY -0.00316 -0.03291 -0.03356 0.06027 0.03630 133 2PZ 0.02512 -0.03860 0.04718 0.11944 -0.04801 134 3S 0.10875 -0.02018 0.17743 -0.71587 -0.59377 135 3PX 0.02220 -0.02593 0.02194 0.08734 0.44664 136 3PY -0.02806 -0.02373 -0.08174 0.17713 0.19583 137 3PZ 0.02878 -0.06325 0.06282 0.30543 -0.14432 138 4XX -0.00560 0.01795 -0.00215 0.00478 0.01318 139 4YY 0.00342 -0.00590 0.00054 -0.00146 -0.00288 140 4ZZ 0.00206 -0.01139 -0.00173 0.00822 -0.00116 141 4XY -0.00051 0.00024 -0.00225 0.00299 0.00990 142 4XZ 0.00339 0.00072 0.00244 -0.00174 -0.00969 143 4YZ -0.00107 0.00632 -0.00216 0.01041 -0.00650 144 14 C 1S -0.01527 0.00549 0.01858 0.05071 0.04033 145 2S 0.03416 -0.01332 -0.03520 -0.06972 -0.05995 146 2PX 0.05702 -0.00448 -0.04610 0.03313 0.15241 147 2PY 0.00305 0.03281 -0.03374 -0.06025 -0.03647 148 2PZ 0.02548 -0.03891 -0.04692 0.11937 -0.04797 149 3S 0.10930 -0.02127 -0.17728 -0.71562 -0.59375 150 3PX 0.02202 -0.02601 -0.02194 0.08717 0.44679 151 3PY 0.02785 0.02348 -0.08190 -0.17711 -0.19628 152 3PZ 0.02890 -0.06364 -0.06230 0.30532 -0.14414 153 4XX -0.00551 0.01795 0.00203 0.00477 0.01318 154 4YY 0.00339 -0.00588 -0.00050 -0.00145 -0.00288 155 4ZZ 0.00199 -0.01138 0.00181 0.00822 -0.00115 156 4XY 0.00049 -0.00026 -0.00224 -0.00299 -0.00991 157 4XZ 0.00337 0.00071 -0.00244 -0.00174 -0.00969 158 4YZ 0.00107 -0.00632 -0.00212 -0.01041 0.00651 159 15 C 1S -0.00352 -0.03166 0.00844 0.02719 0.00343 160 2S 0.01748 0.05148 -0.03465 -0.04908 -0.00935 161 2PX -0.06563 0.26789 -0.00962 0.03287 0.01443 162 2PY 0.01004 -0.10094 0.01645 -0.09795 0.02451 163 2PZ 0.02766 -0.20406 -0.00669 -0.02053 0.02523 164 3S -0.04102 0.26101 0.04264 -0.34777 -0.01709 165 3PX -0.02459 0.36620 -0.06081 0.03404 -0.05815 166 3PY 0.03272 -0.12818 0.01338 -0.18351 0.12770 167 3PZ 0.04891 -0.25655 -0.03148 -0.05663 0.09962 168 4XX 0.00090 -0.00903 -0.00209 -0.00055 -0.00670 169 4YY 0.00181 -0.00180 -0.00282 0.01021 0.00340 170 4ZZ -0.00546 0.00061 0.00975 -0.00433 0.00329 171 4XY 0.00103 0.00656 -0.00030 0.00489 -0.00362 172 4XZ 0.01264 0.00167 -0.02337 -0.00573 -0.00030 173 4YZ -0.00232 -0.00340 0.00162 -0.00385 0.00825 174 16 H 1S -0.00811 0.02301 -0.00746 0.03406 -0.01413 175 2S -0.00938 0.07795 -0.03769 0.43279 -0.12318 176 17 H 1S -0.00833 0.02307 0.00733 0.03406 -0.01413 177 2S -0.00972 0.07818 0.03722 0.43274 -0.12329 178 18 H 1S 0.00894 -0.00658 0.01177 0.03539 0.01040 179 2S 0.01197 -0.06029 0.03640 0.48647 -0.06047 180 19 H 1S 0.00601 -0.02352 -0.00946 0.04242 -0.03098 181 2S -0.00126 -0.14472 -0.04622 0.76310 0.02110 182 20 H 1S 0.00562 -0.02344 0.00964 0.04242 -0.03099 183 2S -0.00194 -0.14449 0.04735 0.76288 0.02122 184 21 H 1S 0.00884 -0.00670 -0.01177 0.03537 0.01043 185 2S 0.01163 -0.06065 -0.03613 0.48624 -0.06019 186 22 H 1S -0.02780 0.05353 0.01284 0.01041 0.07430 187 2S -0.08159 0.16326 0.11638 0.30520 0.93771 188 23 H 1S -0.02830 0.05350 -0.01322 0.01044 0.07426 189 2S -0.08223 0.16271 -0.11767 0.30529 0.93742 46 47 48 49 50 V V V V V Eigenvalues -- 0.10698 0.11331 0.12969 0.13653 0.14144 1 1 C 1S -0.00007 0.06118 -0.00008 0.08781 -0.00021 2 2S 0.00009 -0.08465 0.00012 -0.15530 0.00038 3 2PX 0.00027 -0.11784 0.00026 -0.24993 0.00072 4 2PY 0.35024 0.00072 0.27906 0.00020 -0.02847 5 2PZ 0.00045 -0.20051 0.00023 -0.00557 -0.00013 6 3S 0.00133 -1.04929 0.00124 -1.29762 0.00308 7 3PX 0.00062 -0.28597 0.00066 -0.64957 0.00184 8 3PY 0.83197 0.00173 0.61838 0.00059 -0.00786 9 3PZ 0.00114 -0.52534 0.00053 -0.02512 -0.00033 10 4XX 0.00000 0.00595 0.00000 0.00979 -0.00002 11 4YY -0.00001 -0.00075 0.00000 -0.00007 -0.00001 12 4ZZ 0.00000 0.00886 -0.00001 0.00869 -0.00002 13 4XY 0.02334 0.00004 0.01177 0.00001 0.00271 14 4XZ 0.00002 -0.00706 0.00002 -0.00658 0.00002 15 4YZ 0.01649 0.00003 0.01110 -0.00001 -0.00884 16 2 C 1S -0.05964 -0.01148 0.04208 0.02100 -0.01264 17 2S 0.12838 0.00057 -0.05985 -0.05260 0.02397 18 2PX 0.05227 -0.07382 0.15023 0.00293 -0.18692 19 2PY 0.11641 0.05215 0.01514 -0.04359 0.02121 20 2PZ 0.03882 -0.07499 0.07361 0.03147 0.21271 21 3S 0.46396 0.32916 -0.66897 -0.28944 0.08057 22 3PX -0.02593 -0.09390 0.40814 0.06385 -0.25784 23 3PY 0.38566 0.18002 0.06656 -0.14806 -0.11434 24 3PZ -0.16974 -0.14872 0.35640 0.05787 0.41592 25 4XX -0.01064 0.00211 0.00751 0.00120 -0.00293 26 4YY 0.00109 -0.00313 0.01282 -0.00332 0.00095 27 4ZZ -0.00366 0.00079 -0.00282 0.00440 -0.00449 28 4XY 0.00507 0.00656 0.00793 -0.00423 -0.00663 29 4XZ -0.00750 0.00230 -0.00182 0.00049 0.00678 30 4YZ -0.00083 0.00420 0.00696 -0.00180 0.00660 31 3 C 1S 0.05963 -0.01132 -0.04209 0.02095 0.01254 32 2S -0.12831 0.00023 0.05989 -0.05254 -0.02369 33 2PX -0.05202 -0.07417 -0.14991 0.00352 0.18636 34 2PY 0.11657 -0.05170 0.01524 0.04363 0.02102 35 2PZ -0.03848 -0.07506 -0.07336 0.03038 -0.21312 36 3S -0.46455 0.32804 0.66897 -0.28818 -0.07917 37 3PX 0.02631 -0.09426 -0.40758 0.06422 0.25616 38 3PY 0.38591 -0.17863 0.06687 0.14730 -0.11467 39 3PZ 0.17053 -0.14823 -0.35577 0.05520 -0.41713 40 4XX 0.01063 0.00214 -0.00750 0.00120 0.00293 41 4YY -0.00108 -0.00314 -0.01282 -0.00336 -0.00096 42 4ZZ 0.00366 0.00080 0.00283 0.00443 0.00449 43 4XY 0.00508 -0.00654 0.00794 0.00421 -0.00668 44 4XZ 0.00750 0.00232 0.00181 0.00046 -0.00675 45 4YZ -0.00081 -0.00421 0.00698 0.00184 0.00654 46 4 H 1S -0.00007 0.04787 -0.00008 0.05231 -0.00008 47 2S -0.00153 1.08720 -0.00087 0.50223 -0.00059 48 5 H 1S -0.05129 -0.01501 -0.01752 0.01410 0.00549 49 2S -0.70528 -0.44648 0.60581 0.33778 0.28066 50 6 H 1S 0.05140 -0.01485 0.01762 0.01409 -0.00576 51 2S 0.70641 -0.44452 -0.60512 0.33483 -0.28350 52 7 H 1S -0.00007 0.04425 -0.00008 0.06465 -0.00013 53 2S -0.00082 0.61521 -0.00115 1.44830 -0.00395 54 8 O 1S -0.06465 0.00047 -0.04403 -0.00373 0.00137 55 2S 0.10602 -0.00344 0.05082 -0.01053 0.00176 56 2PX 0.02704 -0.03803 0.08547 0.02033 -0.05959 57 2PY 0.11846 0.00694 0.04320 -0.00949 -0.01521 58 2PZ 0.06118 0.01078 0.06030 -0.00661 0.07911 59 3S 0.67889 -0.01874 0.59311 0.06564 -0.01829 60 3PX 0.08066 -0.01230 0.08361 0.06227 -0.06600 61 3PY 0.19585 -0.00119 0.16027 -0.02368 -0.00235 62 3PZ 0.09332 0.05968 0.08943 -0.02015 0.10275 63 4XX -0.03113 -0.00439 -0.01703 -0.00919 -0.00572 64 4YY -0.00538 -0.00138 -0.01317 -0.00745 0.00238 65 4ZZ -0.02318 -0.00063 -0.02013 -0.00534 0.00951 66 4XY 0.00153 0.00284 -0.00348 -0.00568 -0.00111 67 4XZ -0.01004 -0.00783 -0.00478 -0.01005 0.00483 68 4YZ 0.00260 -0.00067 -0.00059 0.00050 0.00111 69 9 O 1S 0.06465 0.00069 0.04408 -0.00367 -0.00146 70 2S -0.10599 -0.00378 -0.05089 -0.01060 -0.00156 71 2PX -0.02678 -0.03821 -0.08524 0.02044 0.05910 72 2PY 0.11848 -0.00653 0.04330 0.00946 -0.01538 73 2PZ -0.06114 0.01059 -0.06015 -0.00706 -0.07930 74 3S -0.67879 -0.02117 -0.59374 0.06478 0.01935 75 3PX -0.08040 -0.01266 -0.08325 0.06244 0.06492 76 3PY 0.19584 0.00186 0.16045 0.02392 -0.00281 77 3PZ -0.09335 0.05939 -0.08917 -0.02075 -0.10297 78 4XX 0.03115 -0.00429 0.01705 -0.00914 0.00574 79 4YY 0.00538 -0.00135 0.01319 -0.00744 -0.00237 80 4ZZ 0.02319 -0.00054 0.02016 -0.00535 -0.00953 81 4XY 0.00152 -0.00283 -0.00349 0.00568 -0.00113 82 4XZ 0.01007 -0.00779 0.00479 -0.01006 -0.00478 83 4YZ 0.00258 0.00068 -0.00060 -0.00049 0.00113 84 10 C 1S 0.01610 0.03674 -0.00223 -0.01907 0.01384 85 2S -0.03339 -0.05961 0.02813 0.00436 -0.02951 86 2PX 0.06738 -0.10170 -0.10735 -0.00455 0.20189 87 2PY 0.00890 -0.07360 -0.05258 0.06475 -0.00857 88 2PZ -0.02418 -0.09858 -0.00807 0.09569 -0.10430 89 3S -0.17892 -0.69167 -0.22815 0.41459 -0.11583 90 3PX 0.10986 -0.12216 -0.19679 0.04848 0.29513 91 3PY -0.06966 -0.28253 0.08681 0.09597 0.05134 92 3PZ -0.08974 -0.20526 0.00601 0.18548 -0.27531 93 4XX 0.00256 0.00748 0.00315 0.00339 0.00694 94 4YY 0.00578 -0.00332 -0.01050 -0.00357 0.00220 95 4ZZ -0.00582 -0.00017 0.00776 -0.00591 -0.00591 96 4XY 0.00159 0.00187 -0.00204 -0.00299 0.00638 97 4XZ 0.00045 0.00187 -0.00051 -0.00517 0.00496 98 4YZ -0.00225 0.00461 0.00174 -0.01211 -0.00571 99 11 C 1S -0.01624 0.03670 0.00224 -0.01911 -0.01371 100 2S 0.03362 -0.05954 -0.02812 0.00440 0.02943 101 2PX -0.06699 -0.10182 0.10730 -0.00525 -0.20183 102 2PY 0.00866 0.07372 -0.05254 -0.06494 -0.00818 103 2PZ 0.02455 -0.09848 0.00785 0.09612 0.10391 104 3S 0.18128 -0.69109 0.22779 0.41528 0.11301 105 3PX -0.10932 -0.12242 0.19662 0.04752 -0.29525 106 3PY -0.07054 0.28261 0.08663 -0.09564 0.05229 107 3PZ 0.09046 -0.20494 -0.00628 0.18645 0.27451 108 4XX -0.00258 0.00747 -0.00317 0.00335 -0.00695 109 4YY -0.00576 -0.00333 0.01051 -0.00357 -0.00218 110 4ZZ 0.00580 -0.00015 -0.00774 -0.00589 0.00594 111 4XY 0.00161 -0.00188 -0.00204 0.00302 0.00637 112 4XZ -0.00046 0.00186 0.00050 -0.00518 -0.00491 113 4YZ -0.00223 -0.00462 0.00172 0.01209 -0.00575 114 12 C 1S 0.00148 -0.00361 -0.01943 -0.03279 -0.03052 115 2S 0.00524 0.00105 0.02565 0.04561 0.04947 116 2PX 0.08022 -0.04425 -0.04847 0.04504 0.18802 117 2PY 0.07220 0.03210 -0.17720 -0.08198 0.00124 118 2PZ -0.06622 0.00228 0.05222 -0.02488 -0.14915 119 3S -0.10512 0.08322 0.39211 0.47676 0.46962 120 3PX 0.04420 -0.03008 -0.01516 0.09637 0.33426 121 3PY 0.14911 0.07660 -0.54727 -0.28711 -0.04021 122 3PZ -0.19704 0.15037 0.14174 -0.13709 -0.15730 123 4XX -0.00646 -0.00456 0.00043 -0.00026 -0.01773 124 4YY 0.00219 0.00606 -0.00272 -0.01079 0.00436 125 4ZZ 0.00396 -0.00187 -0.00126 0.00311 0.00485 126 4XY -0.00282 0.00203 0.00750 -0.00205 -0.01154 127 4XZ -0.00317 -0.00377 0.00420 0.00013 0.00115 128 4YZ 0.00503 0.00346 -0.00726 -0.00069 0.00367 129 13 C 1S 0.02922 -0.01227 -0.01930 0.00440 -0.04707 130 2S -0.02900 -0.00150 0.00085 0.00201 0.04156 131 2PX 0.00076 -0.05184 -0.01838 -0.00732 -0.01747 132 2PY 0.04790 -0.03250 -0.06458 0.01582 0.03760 133 2PZ 0.04371 -0.09422 -0.05369 0.03656 -0.10292 134 3S -0.51547 0.33732 0.53778 -0.15707 0.85706 135 3PX 0.06274 -0.08191 -0.01362 -0.01701 -0.07215 136 3PY 0.05691 -0.11553 0.00351 0.11461 0.26735 137 3PZ 0.11962 -0.24194 -0.10794 0.12897 -0.32958 138 4XX 0.01049 -0.00089 -0.00647 0.00238 0.00924 139 4YY -0.00013 -0.00333 0.00411 0.00024 -0.01045 140 4ZZ -0.00394 -0.00044 -0.00087 -0.00207 -0.00913 141 4XY 0.00024 0.00034 -0.00052 -0.00614 -0.00036 142 4XZ -0.00295 0.00663 -0.00062 -0.00326 -0.00022 143 4YZ 0.00075 -0.00270 -0.00179 -0.00230 0.00643 144 14 C 1S -0.02921 -0.01237 0.01928 0.00467 0.04706 145 2S 0.02905 -0.00139 -0.00082 0.00180 -0.04163 146 2PX -0.00060 -0.05179 0.01867 -0.00726 0.01700 147 2PY 0.04788 0.03266 -0.06461 -0.01576 0.03768 148 2PZ -0.04342 -0.09438 0.05329 0.03720 0.10323 149 3S 0.51485 0.33916 -0.53748 -0.16235 -0.85628 150 3PX -0.06245 -0.08195 0.01433 -0.01685 0.07123 151 3PY 0.05665 0.11566 0.00383 -0.11335 0.26762 152 3PZ -0.11895 -0.24239 0.10691 0.13086 0.33030 153 4XX -0.01049 -0.00092 0.00648 0.00236 -0.00925 154 4YY 0.00013 -0.00334 -0.00410 0.00027 0.01042 155 4ZZ 0.00395 -0.00043 0.00086 -0.00202 0.00918 156 4XY 0.00025 -0.00034 -0.00056 0.00614 -0.00035 157 4XZ 0.00292 0.00663 0.00063 -0.00325 0.00025 158 4YZ 0.00075 0.00269 -0.00179 0.00233 0.00641 159 15 C 1S -0.00149 -0.00361 0.01954 -0.03262 0.03059 160 2S -0.00521 0.00103 -0.02582 0.04534 -0.04952 161 2PX -0.08015 -0.04443 0.04840 0.04432 -0.18830 162 2PY 0.07242 -0.03193 -0.17744 0.08166 0.00093 163 2PZ 0.06635 0.00240 -0.05233 -0.02427 0.14930 164 3S 0.10519 0.08351 -0.39372 0.47402 -0.47054 165 3PX -0.04425 -0.03020 0.01482 0.09500 -0.33450 166 3PY 0.14965 -0.07643 -0.54823 0.28596 -0.04082 167 3PZ 0.19688 0.15085 -0.14198 -0.13658 0.15803 168 4XX 0.00649 -0.00455 -0.00043 -0.00018 0.01774 169 4YY -0.00223 0.00606 0.00275 -0.01081 -0.00432 170 4ZZ -0.00394 -0.00188 0.00126 0.00309 -0.00487 171 4XY -0.00282 -0.00202 0.00749 0.00200 -0.01154 172 4XZ 0.00318 -0.00376 -0.00418 0.00012 -0.00117 173 4YZ 0.00504 -0.00344 -0.00725 0.00068 0.00365 174 16 H 1S -0.00351 0.01063 0.00170 -0.05627 0.01036 175 2S 0.10853 0.78403 0.20096 -0.53881 0.12539 176 17 H 1S 0.00341 0.01066 -0.00158 -0.05631 -0.01012 177 2S -0.11139 0.78384 -0.20020 -0.53947 -0.12235 178 18 H 1S 0.01108 0.01843 -0.02391 -0.03539 0.03714 179 2S 0.20893 0.13060 -0.80166 -0.62360 -0.25759 180 19 H 1S -0.01967 -0.01373 -0.00129 -0.00366 -0.02951 181 2S 0.28695 -0.42180 -0.32072 0.19694 -0.60977 182 20 H 1S 0.01970 -0.01368 0.00119 -0.00352 0.02967 183 2S -0.28594 -0.42287 0.31906 0.20070 0.61086 184 21 H 1S -0.01118 0.01842 0.02398 -0.03552 -0.03697 185 2S -0.21009 0.13015 0.80368 -0.62094 0.25907 186 22 H 1S -0.04186 -0.00871 0.01945 0.00224 -0.03888 187 2S -0.27847 -0.13751 0.20524 -0.00735 0.03468 188 23 H 1S 0.04188 -0.00862 -0.01936 0.00238 0.03872 189 2S 0.27861 -0.13673 -0.20378 -0.00779 -0.03687 51 52 53 54 55 V V V V V Eigenvalues -- 0.14559 0.16579 0.17116 0.17746 0.18604 1 1 C 1S 0.00331 0.04579 0.00006 -0.09949 -0.01803 2 2S 0.00356 -0.08270 -0.00011 0.16282 0.02235 3 2PX 0.12749 0.25902 0.00025 -0.20269 0.14223 4 2PY 0.00030 -0.00011 0.14254 0.00028 0.00008 5 2PZ -0.01908 -0.09243 0.00011 -0.17895 -0.37209 6 3S -0.00199 -0.50721 -0.00058 1.09595 0.18590 7 3PX 0.33549 0.73038 0.00069 -0.62688 0.39818 8 3PY 0.00062 -0.00037 0.31290 0.00075 0.00022 9 3PZ -0.07160 -0.20989 0.00028 -0.55673 -1.04656 10 4XX -0.00234 -0.00811 0.00001 -0.00409 -0.00232 11 4YY -0.00325 0.01760 0.00000 -0.01306 -0.01218 12 4ZZ 0.00158 -0.00659 0.00000 0.00482 0.01539 13 4XY 0.00000 0.00000 0.00825 0.00002 0.00000 14 4XZ 0.00581 0.00771 0.00002 -0.02567 -0.00741 15 4YZ 0.00002 0.00000 0.00885 0.00000 -0.00001 16 2 C 1S 0.01089 -0.01987 0.02838 -0.03997 0.02163 17 2S -0.00689 0.04547 -0.04863 0.05359 -0.04670 18 2PX -0.10229 0.11928 0.07355 0.04105 -0.02488 19 2PY 0.01141 0.04751 0.00571 0.08510 -0.07701 20 2PZ -0.11852 0.10419 0.05507 -0.02573 0.01242 21 3S -0.11403 0.11574 -0.30365 0.76884 -0.31522 22 3PX -0.28882 0.22746 0.24025 0.10710 -0.04044 23 3PY -0.07248 0.00817 -0.17660 0.40383 -0.13349 24 3PZ -0.30250 0.20483 0.23352 -0.09145 0.01470 25 4XX 0.00518 -0.00509 0.00199 -0.00809 0.00136 26 4YY -0.00738 0.00157 0.01032 0.00823 0.00170 27 4ZZ 0.00025 -0.00046 -0.00074 -0.00129 -0.00028 28 4XY 0.00586 -0.01665 0.00395 -0.00030 0.00090 29 4XZ 0.00598 -0.00650 -0.00022 -0.01394 0.00121 30 4YZ 0.01844 -0.01319 0.00495 0.00331 0.00891 31 3 C 1S 0.01074 -0.01987 -0.02830 -0.04010 0.02162 32 2S -0.00663 0.04547 0.04852 0.05381 -0.04670 33 2PX -0.10324 0.11938 -0.07363 0.04081 -0.02484 34 2PY -0.01137 -0.04761 0.00593 -0.08503 0.07704 35 2PZ -0.11788 0.10405 -0.05500 -0.02607 0.01248 36 3S -0.11225 0.11573 0.30225 0.77059 -0.31479 37 3PX -0.29066 0.22752 -0.24056 0.10579 -0.04029 38 3PY 0.07323 -0.00853 -0.17562 -0.40411 0.13391 39 3PZ -0.30166 0.20455 -0.23351 -0.09272 0.01478 40 4XX 0.00515 -0.00508 -0.00196 -0.00810 0.00137 41 4YY -0.00737 0.00154 -0.01035 0.00819 0.00171 42 4ZZ 0.00022 -0.00044 0.00075 -0.00130 -0.00030 43 4XY -0.00583 0.01665 0.00395 0.00033 -0.00090 44 4XZ 0.00599 -0.00648 0.00026 -0.01395 0.00120 45 4YZ -0.01846 0.01320 0.00494 -0.00329 -0.00891 46 4 H 1S 0.01301 -0.01575 0.00000 0.01768 0.08548 47 2S 0.20440 0.72191 0.00030 -0.08732 1.35009 48 5 H 1S -0.04906 0.05137 0.00372 -0.05482 -0.01605 49 2S -0.37248 0.20939 0.47922 -0.74003 0.29695 50 6 H 1S -0.04899 0.05133 -0.00366 -0.05489 -0.01604 51 2S -0.37286 0.20914 -0.47803 -0.74214 0.29702 52 7 H 1S -0.00339 -0.05622 -0.00001 0.01120 -0.01467 53 2S -0.41101 -0.74429 -0.00034 -0.11577 -1.05481 54 8 O 1S -0.03817 0.00157 -0.01864 0.06944 0.00897 55 2S 0.05737 -0.01159 0.01218 -0.09099 -0.02122 56 2PX -0.10392 0.10888 0.05685 -0.00144 -0.09364 57 2PY 0.07625 0.04643 0.04493 -0.22147 -0.06603 58 2PZ -0.03875 0.13129 0.02909 0.00774 -0.00001 59 3S 0.48414 0.02109 0.28757 -0.92385 -0.10009 60 3PX -0.21280 0.16687 0.05282 0.02627 -0.20385 61 3PY 0.17404 0.11639 0.09556 -0.42258 -0.14255 62 3PZ -0.06335 0.22481 0.06185 0.02181 0.02644 63 4XX -0.00815 0.00387 -0.01305 0.02583 0.00141 64 4YY -0.00991 -0.00425 -0.00656 0.01809 0.00157 65 4ZZ -0.01327 -0.00248 -0.01269 0.03065 -0.00314 66 4XY 0.00024 -0.00279 -0.00089 0.01120 0.00682 67 4XZ 0.00500 0.00642 -0.00318 -0.00715 -0.00852 68 4YZ -0.00384 -0.00463 -0.00294 0.00496 -0.00580 69 9 O 1S -0.03808 0.00155 0.01854 0.06950 0.00897 70 2S 0.05730 -0.01155 -0.01205 -0.09101 -0.02124 71 2PX -0.10439 0.10897 -0.05689 -0.00148 -0.09357 72 2PY -0.07605 -0.04663 0.04466 0.22152 0.06602 73 2PZ -0.03868 0.13129 -0.02908 0.00778 0.00008 74 3S 0.48287 0.02147 -0.28619 -0.92484 -0.10001 75 3PX -0.21333 0.16701 -0.05296 0.02637 -0.20374 76 3PY -0.17357 -0.11674 0.09504 0.42283 0.14253 77 3PZ -0.06328 0.22479 -0.06183 0.02192 0.02661 78 4XX -0.00814 0.00386 0.01301 0.02586 0.00139 79 4YY -0.00988 -0.00426 0.00654 0.01814 0.00157 80 4ZZ -0.01319 -0.00249 0.01264 0.03068 -0.00313 81 4XY -0.00025 0.00278 -0.00088 -0.01121 -0.00682 82 4XZ 0.00502 0.00641 0.00319 -0.00716 -0.00853 83 4YZ 0.00384 0.00462 -0.00293 -0.00498 0.00581 84 10 C 1S 0.01306 0.01665 -0.05175 0.00917 -0.02701 85 2S -0.01255 -0.02708 0.07411 -0.05181 0.02313 86 2PX 0.01385 0.01534 0.03873 0.01968 -0.03707 87 2PY -0.02646 -0.03868 0.06017 -0.00275 0.05870 88 2PZ 0.01408 -0.00084 0.09041 0.05619 0.04586 89 3S -0.23110 -0.28255 0.98600 -0.05988 0.43078 90 3PX -0.00354 0.03106 0.16752 0.07079 -0.01267 91 3PY -0.15325 -0.18995 0.02684 -0.02994 0.12419 92 3PZ 0.01354 -0.01091 0.38662 0.12366 0.06348 93 4XX -0.00026 0.00269 -0.00223 0.00545 0.00182 94 4YY -0.00132 -0.00180 -0.00011 -0.00691 0.00044 95 4ZZ 0.00416 -0.00060 -0.00304 -0.00484 -0.01049 96 4XY 0.00194 -0.00874 0.00117 -0.00308 0.00414 97 4XZ 0.00621 0.00216 -0.00125 -0.00144 -0.00566 98 4YZ -0.00479 -0.00657 0.00155 -0.00384 -0.01009 99 11 C 1S 0.01311 0.01667 0.05171 0.00926 -0.02700 100 2S -0.01267 -0.02712 -0.07400 -0.05197 0.02307 101 2PX 0.01460 0.01530 -0.03877 0.01965 -0.03699 102 2PY 0.02639 0.03869 0.06019 0.00283 -0.05873 103 2PZ 0.01382 -0.00087 -0.09046 0.05601 0.04579 104 3S -0.23122 -0.28294 -0.98556 -0.06127 0.43093 105 3PX -0.00231 0.03088 -0.16766 0.07056 -0.01267 106 3PY 0.15317 0.19006 0.02693 0.03009 -0.12396 107 3PZ 0.01294 -0.01102 -0.38685 0.12277 0.06309 108 4XX -0.00025 0.00269 0.00222 0.00544 0.00181 109 4YY -0.00130 -0.00180 0.00013 -0.00691 0.00045 110 4ZZ 0.00413 -0.00059 0.00303 -0.00483 -0.01049 111 4XY -0.00196 0.00874 0.00116 0.00308 -0.00414 112 4XZ 0.00622 0.00216 0.00125 -0.00144 -0.00566 113 4YZ 0.00480 0.00657 0.00154 0.00384 0.01011 114 12 C 1S -0.04514 -0.05848 0.02855 -0.01729 0.03743 115 2S 0.06975 0.06897 -0.02216 0.00511 -0.03980 116 2PX 0.03300 -0.07509 -0.02976 -0.03625 0.09654 117 2PY -0.03759 -0.07836 0.14594 -0.00955 -0.02424 118 2PZ -0.03454 -0.00056 0.06737 -0.00607 0.03762 119 3S 0.65929 1.02668 -0.65494 0.37433 -0.68130 120 3PX 0.13771 -0.22398 0.02204 -0.08392 0.33916 121 3PY -0.22608 -0.29902 0.38245 0.04180 -0.17168 122 3PZ -0.09621 -0.05410 0.30925 0.04686 0.11904 123 4XX -0.00071 -0.00302 0.00108 0.00552 0.00510 124 4YY 0.00118 -0.00442 0.00835 -0.00334 -0.00751 125 4ZZ -0.00890 -0.00401 -0.00300 -0.00636 0.00997 126 4XY -0.00614 0.00342 -0.00652 -0.00455 -0.00420 127 4XZ -0.00174 -0.00347 -0.00369 -0.00434 0.00187 128 4YZ 0.00434 -0.00152 -0.00846 -0.00227 -0.00146 129 13 C 1S 0.01712 0.03898 -0.06432 0.03502 -0.03894 130 2S -0.03013 -0.02784 0.07240 -0.03371 0.03687 131 2PX -0.15780 0.05573 -0.01605 0.05508 0.03737 132 2PY -0.00036 0.07091 0.09850 0.04468 -0.04711 133 2PZ 0.16165 -0.07819 -0.02049 0.05210 0.03198 134 3S -0.21307 -0.75418 1.06900 -0.65846 0.70813 135 3PX -0.37777 0.04658 -0.01404 0.00069 0.24720 136 3PY 0.13044 0.31177 0.25743 0.20867 -0.22665 137 3PZ 0.41265 -0.23359 -0.12277 0.12072 0.22596 138 4XX 0.00218 0.00161 0.00062 -0.00511 -0.00200 139 4YY -0.00556 0.00175 -0.01863 -0.00106 0.00100 140 4ZZ 0.00610 0.00608 0.00706 0.01327 -0.00683 141 4XY -0.00890 -0.00608 0.00270 -0.00092 0.00490 142 4XZ 0.00390 0.00510 0.00336 0.00543 -0.01150 143 4YZ 0.00479 -0.01146 0.00138 0.00219 0.00464 144 14 C 1S 0.01705 0.03896 0.06424 0.03500 -0.03904 145 2S -0.03005 -0.02780 -0.07232 -0.03372 0.03699 146 2PX -0.15783 0.05558 0.01619 0.05495 0.03732 147 2PY 0.00014 -0.07087 0.09857 -0.04458 0.04704 148 2PZ 0.16149 -0.07811 0.02039 0.05215 0.03200 149 3S -0.21205 -0.75397 -1.06769 -0.65823 0.70987 150 3PX -0.37800 0.04594 0.01464 0.00014 0.24708 151 3PY -0.13129 -0.31164 0.25783 -0.20865 0.22626 152 3PZ 0.41197 -0.23337 0.12260 0.12093 0.22609 153 4XX 0.00224 0.00160 -0.00062 -0.00512 -0.00200 154 4YY -0.00560 0.00174 0.01863 -0.00105 0.00098 155 4ZZ 0.00607 0.00609 -0.00709 0.01326 -0.00684 156 4XY 0.00889 0.00608 0.00270 0.00093 -0.00489 157 4XZ 0.00389 0.00511 -0.00337 0.00542 -0.01150 158 4YZ -0.00482 0.01145 0.00140 -0.00219 -0.00463 159 15 C 1S -0.04521 -0.05846 -0.02848 -0.01732 0.03749 160 2S 0.06988 0.06894 0.02208 0.00510 -0.03984 161 2PX 0.03370 -0.07517 0.02990 -0.03621 0.09661 162 2PY 0.03731 0.07841 0.14598 0.00981 0.02406 163 2PZ -0.03507 -0.00048 -0.06723 -0.00613 0.03764 164 3S 0.66014 1.02664 0.65365 0.37529 -0.68204 165 3PX 0.13888 -0.22413 -0.02169 -0.08381 0.33945 166 3PY 0.22547 0.29909 0.38282 -0.04137 0.17099 167 3PZ -0.09684 -0.05403 -0.30897 0.04636 0.11934 168 4XX -0.00077 -0.00301 -0.00109 0.00553 0.00511 169 4YY 0.00119 -0.00442 -0.00833 -0.00336 -0.00751 170 4ZZ -0.00889 -0.00402 0.00301 -0.00636 0.00997 171 4XY 0.00619 -0.00342 -0.00653 0.00456 0.00420 172 4XZ -0.00174 -0.00347 0.00369 -0.00432 0.00187 173 4YZ -0.00436 0.00152 -0.00846 0.00225 0.00144 174 16 H 1S 0.01339 -0.01261 -0.02310 -0.01698 -0.06910 175 2S 0.14496 0.20811 -0.87450 -0.11551 -0.43006 176 17 H 1S 0.01342 -0.01262 0.02310 -0.01693 -0.06908 177 2S 0.14493 0.20860 0.87446 -0.11384 -0.42973 178 18 H 1S 0.00248 -0.03417 0.05453 -0.01233 -0.01803 179 2S -0.53287 -0.75079 0.85854 -0.09815 0.03644 180 19 H 1S 0.03956 -0.01066 0.01414 0.05411 -0.00009 181 2S 0.75699 0.04358 -0.34174 0.55027 -0.13779 182 20 H 1S 0.03947 -0.01062 -0.01424 0.05409 -0.00013 183 2S 0.75630 0.04385 0.34062 0.55030 -0.13839 184 21 H 1S 0.00261 -0.03416 -0.05452 -0.01239 -0.01798 185 2S -0.53245 -0.75074 -0.85813 -0.09934 0.03742 186 22 H 1S -0.03809 -0.00368 0.00970 -0.02974 0.02811 187 2S -0.61765 0.52244 0.28286 0.24385 -0.11894 188 23 H 1S -0.03829 -0.00361 -0.00962 -0.02973 0.02810 189 2S -0.61828 0.52332 -0.28277 0.24444 -0.11815 56 57 58 59 60 V V V V V Eigenvalues -- 0.19400 0.20106 0.20492 0.24264 0.24355 1 1 C 1S 0.00006 0.00000 -0.09246 -0.00016 -0.01458 2 2S -0.00009 0.00000 0.16661 0.00022 0.02134 3 2PX 0.00005 0.00004 -0.09382 -0.00040 -0.03316 4 2PY 0.01930 0.01879 0.00002 -0.03376 0.00024 5 2PZ 0.00029 -0.00001 -0.04555 0.00108 0.10009 6 3S -0.00062 0.00013 1.24107 0.00209 0.19831 7 3PX 0.00011 0.00010 -0.37455 -0.00184 -0.16008 8 3PY -0.10663 0.14107 0.00014 -0.01100 -0.00025 9 3PZ 0.00077 -0.00004 -0.18995 0.00258 0.23574 10 4XX 0.00000 0.00000 0.01383 -0.00003 -0.00173 11 4YY 0.00001 0.00000 -0.02296 0.00003 0.00291 12 4ZZ -0.00001 0.00000 0.00631 -0.00006 -0.00559 13 4XY 0.00137 -0.00060 0.00000 0.00013 -0.00001 14 4XZ 0.00002 0.00000 -0.01223 0.00001 0.00113 15 4YZ -0.00518 -0.00182 -0.00001 0.00365 -0.00004 16 2 C 1S 0.03662 0.03646 0.05715 -0.04415 -0.00970 17 2S -0.03306 -0.06992 -0.09173 0.09135 0.01952 18 2PX -0.05403 0.01193 -0.04319 0.05022 0.03608 19 2PY 0.02953 -0.01770 -0.16547 -0.00964 0.02371 20 2PZ 0.14396 0.08263 0.03785 -0.12845 0.04103 21 3S -0.78182 -0.34359 -0.92108 0.67685 0.09026 22 3PX 0.08171 0.12426 -0.05284 -0.08721 -0.02496 23 3PY 0.18738 -0.34502 -0.40843 -0.09169 0.01591 24 3PZ 0.34432 0.24193 0.05994 -0.45853 0.03899 25 4XX -0.00081 0.00414 0.00226 -0.00543 -0.00329 26 4YY 0.01156 0.01005 0.00199 -0.00863 0.00164 27 4ZZ 0.00061 -0.00137 0.00317 0.00407 0.00006 28 4XY -0.00147 0.00026 0.01145 0.00006 -0.00580 29 4XZ 0.00301 0.00037 0.00397 -0.00712 -0.00052 30 4YZ 0.00509 0.00545 0.00231 -0.00463 -0.00352 31 3 C 1S -0.03662 -0.03641 0.05721 0.04389 -0.01064 32 2S 0.03307 0.06982 -0.09187 -0.09085 0.02148 33 2PX 0.05382 -0.01203 -0.04308 -0.04924 0.03702 34 2PY 0.02960 -0.01755 0.16545 -0.01033 -0.02345 35 2PZ -0.14403 -0.08257 0.03802 0.12925 0.03829 36 3S 0.78167 0.34267 -0.92177 -0.67399 0.10496 37 3PX -0.08229 -0.12455 -0.05249 0.08685 -0.02708 38 3PY 0.18780 -0.34427 0.40841 -0.09279 -0.01328 39 3PZ -0.34434 -0.24216 0.06027 0.45897 0.02920 40 4XX 0.00082 -0.00413 0.00226 0.00534 -0.00339 41 4YY -0.01158 -0.01007 0.00200 0.00867 0.00144 42 4ZZ -0.00061 0.00138 0.00317 -0.00407 0.00015 43 4XY -0.00149 0.00025 -0.01146 0.00020 0.00580 44 4XZ -0.00299 -0.00037 0.00396 0.00710 -0.00066 45 4YZ 0.00508 0.00544 -0.00231 -0.00454 0.00362 46 4 H 1S -0.00004 0.00001 0.00788 -0.00044 -0.04050 47 2S -0.00063 0.00009 -0.49391 -0.00481 -0.43996 48 5 H 1S 0.02484 0.02101 0.00534 -0.03982 0.00333 49 2S 0.57169 0.66089 0.85342 -0.70757 -0.01752 50 6 H 1S -0.02486 -0.02103 0.00539 0.03987 0.00245 51 2S -0.57193 -0.66013 0.85398 0.70615 -0.03234 52 7 H 1S 0.00000 0.00000 0.04981 -0.00006 -0.00446 53 2S 0.00056 -0.00017 -0.26525 0.00205 0.17484 54 8 O 1S -0.00023 -0.00068 0.00817 0.00095 0.00927 55 2S 0.00346 -0.00882 -0.00033 0.01594 -0.02819 56 2PX -0.02407 0.02810 -0.15027 -0.02000 0.05785 57 2PY -0.03234 -0.00578 -0.14772 0.03142 -0.00782 58 2PZ 0.02507 0.03226 -0.11262 -0.04680 -0.01678 59 3S -0.00574 0.05825 -0.14904 -0.09438 -0.05936 60 3PX -0.05569 0.05073 -0.28473 0.03052 0.07294 61 3PY -0.03992 0.04271 -0.28955 0.00677 -0.01688 62 3PZ 0.02799 0.06518 -0.22981 -0.05065 -0.02609 63 4XX -0.00249 -0.00368 0.00272 0.00232 0.00253 64 4YY -0.00299 -0.00136 0.00826 0.00873 -0.00364 65 4ZZ 0.00795 -0.00103 0.00478 -0.00040 -0.00019 66 4XY -0.00520 -0.00068 -0.00006 0.00495 -0.00122 67 4XZ 0.00315 0.00126 -0.00604 -0.00462 0.00214 68 4YZ -0.00421 -0.00002 0.00568 0.00377 0.00021 69 9 O 1S 0.00012 0.00066 0.00819 -0.00072 0.00928 70 2S -0.00331 0.00883 -0.00036 -0.01661 -0.02785 71 2PX 0.02408 -0.02819 -0.15017 0.02138 0.05756 72 2PY -0.03270 -0.00576 0.14788 0.03157 0.00707 73 2PZ -0.02518 -0.03232 -0.11245 0.04651 -0.01767 74 3S 0.00717 -0.05792 -0.14916 0.09275 -0.06126 75 3PX 0.05569 -0.05095 -0.28456 -0.02874 0.07384 76 3PY -0.04065 0.04279 0.28985 0.00714 0.01658 77 3PZ -0.02820 -0.06529 -0.22953 0.05023 -0.02694 78 4XX 0.00244 0.00367 0.00273 -0.00226 0.00257 79 4YY 0.00297 0.00135 0.00827 -0.00881 -0.00345 80 4ZZ -0.00799 0.00102 0.00478 0.00040 -0.00021 81 4XY -0.00518 -0.00068 0.00007 0.00497 0.00111 82 4XZ -0.00314 -0.00127 -0.00604 0.00468 0.00204 83 4YZ -0.00419 -0.00002 -0.00568 0.00376 -0.00030 84 10 C 1S -0.03362 0.07091 0.01927 -0.02425 0.01732 85 2S 0.07490 -0.13381 -0.00757 0.02772 -0.03114 86 2PX 0.01857 -0.06366 -0.03709 0.00513 -0.03438 87 2PY 0.04170 -0.02074 -0.04210 -0.07561 -0.11517 88 2PZ 0.06596 -0.04130 -0.05674 0.07654 -0.10171 89 3S 0.35165 -0.57394 -0.43258 0.53947 -0.53546 90 3PX 0.18171 -0.46551 -0.05087 0.14292 -0.32176 91 3PY 0.24644 -0.34597 -0.20214 -0.30708 -0.40548 92 3PZ 0.38907 -0.56910 -0.07888 0.32617 -0.42829 93 4XX 0.00324 0.00007 0.00029 0.00182 -0.00030 94 4YY -0.00175 0.01706 0.00030 -0.01360 0.01002 95 4ZZ -0.00321 0.00278 0.00445 0.00718 -0.01131 96 4XY 0.00130 -0.00465 -0.00361 0.00084 0.00442 97 4XZ 0.00115 0.00200 0.00175 0.00584 -0.01042 98 4YZ 0.00246 -0.00577 0.00419 0.00508 -0.00703 99 11 C 1S 0.03361 -0.07090 0.01933 0.02461 0.01681 100 2S -0.07488 0.13382 -0.00770 -0.02839 -0.03054 101 2PX -0.01854 0.06362 -0.03707 -0.00590 -0.03397 102 2PY 0.04178 -0.02076 0.04215 -0.07304 0.11675 103 2PZ -0.06603 0.04122 -0.05682 -0.07879 -0.09971 104 3S -0.35155 0.57365 -0.43323 -0.55074 -0.52392 105 3PX -0.18189 0.46540 -0.05112 -0.15010 -0.31780 106 3PY 0.24668 -0.34625 0.20232 -0.29810 0.41187 107 3PZ -0.38927 0.56871 -0.07940 -0.33567 -0.41959 108 4XX -0.00324 -0.00008 0.00029 -0.00183 -0.00026 109 4YY 0.00176 -0.01705 0.00031 0.01381 0.00973 110 4ZZ 0.00322 -0.00279 0.00444 -0.00742 -0.01116 111 4XY 0.00130 -0.00466 0.00361 0.00075 -0.00444 112 4XZ -0.00114 -0.00201 0.00175 -0.00607 -0.01028 113 4YZ 0.00245 -0.00578 -0.00418 0.00524 0.00693 114 12 C 1S -0.03145 0.05073 -0.04999 0.02373 0.03300 115 2S 0.05345 -0.10506 0.06688 -0.02968 -0.03674 116 2PX 0.02327 -0.02593 -0.06356 0.01070 0.16139 117 2PY 0.02495 0.10982 -0.03916 -0.04668 -0.20654 118 2PZ -0.04458 -0.02302 -0.03732 0.06085 0.09779 119 3S 0.26413 -0.43561 0.83423 -0.56237 -0.60796 120 3PX -0.09845 -0.32110 -0.06279 -0.01423 0.70571 121 3PY -0.14352 0.81618 -0.15155 -0.19136 -1.01412 122 3PZ 0.01831 0.06046 -0.08959 0.24306 0.48095 123 4XX -0.00813 0.00182 -0.00988 0.00015 0.00494 124 4YY 0.00371 -0.00090 0.00072 -0.01205 0.00181 125 4ZZ -0.00300 0.00890 -0.00052 0.01490 -0.00244 126 4XY 0.00487 0.00629 0.00613 0.00751 -0.00520 127 4XZ -0.00291 0.00991 0.00114 0.00509 -0.00099 128 4YZ -0.00386 0.00692 0.00607 -0.00652 -0.00232 129 13 C 1S 0.08778 0.01909 0.00822 -0.02477 -0.04380 130 2S -0.08623 0.03221 -0.01112 0.01311 0.02657 131 2PX 0.14720 0.10561 -0.07219 0.15463 0.09096 132 2PY 0.04492 -0.05457 0.00306 -0.10778 -0.03774 133 2PZ -0.04640 -0.06579 -0.08688 -0.20612 0.05557 134 3S -1.47159 -0.84496 -0.08670 0.50308 0.99752 135 3PX 0.49999 0.15963 -0.16569 0.77533 0.67365 136 3PY -0.03274 -0.55674 0.09333 -0.31762 -0.23166 137 3PZ -0.21322 -0.44656 -0.29618 -0.71666 0.54642 138 4XX 0.00863 -0.00153 0.00972 -0.00660 -0.01378 139 4YY 0.00892 0.00364 -0.00163 0.00529 0.00167 140 4ZZ 0.00589 -0.00082 -0.00677 -0.00579 0.00500 141 4XY -0.00328 -0.00141 -0.01024 -0.00493 0.00910 142 4XZ 0.00410 -0.00332 0.00429 -0.00525 -0.02190 143 4YZ 0.00133 0.00432 -0.01344 0.00439 0.00902 144 14 C 1S -0.08781 -0.01911 0.00819 0.02379 -0.04419 145 2S 0.08623 -0.03219 -0.01109 -0.01253 0.02675 146 2PX -0.14725 -0.10560 -0.07233 -0.15270 0.09420 147 2PY 0.04504 -0.05451 -0.00294 -0.10683 0.04063 148 2PZ 0.04644 0.06568 -0.08682 0.20729 0.05104 149 3S 1.47234 0.84540 -0.08636 -0.48083 1.00538 150 3PX -0.49996 -0.15975 -0.16622 -0.76060 0.68969 151 3PY -0.03221 -0.55661 -0.09302 -0.31201 0.24085 152 3PZ 0.21341 0.44624 -0.29603 0.72856 0.53049 153 4XX -0.00864 0.00153 0.00972 0.00629 -0.01393 154 4YY -0.00892 -0.00364 -0.00165 -0.00526 0.00185 155 4ZZ -0.00589 0.00082 -0.00677 0.00590 0.00484 156 4XY -0.00329 -0.00142 0.01022 -0.00513 -0.00898 157 4XZ -0.00410 0.00332 0.00430 0.00476 -0.02202 158 4YZ 0.00132 0.00432 0.01344 0.00418 -0.00910 159 15 C 1S 0.03151 -0.05072 -0.04997 -0.02295 0.03352 160 2S -0.05352 0.10503 0.06684 0.02880 -0.03735 161 2PX -0.02317 0.02598 -0.06356 -0.00710 0.16175 162 2PY 0.02490 0.10985 0.03919 -0.04224 0.20728 163 2PZ 0.04460 0.02311 -0.03734 -0.05878 0.09918 164 3S -0.26534 0.43552 0.83433 0.54777 -0.62075 165 3PX 0.09859 0.32158 -0.06280 0.02987 0.70528 166 3PY -0.14348 0.81632 0.15132 -0.16930 1.01710 167 3PZ -0.01839 -0.05977 -0.08960 -0.23249 0.48620 168 4XX 0.00813 -0.00182 -0.00988 -0.00002 0.00496 169 4YY -0.00369 0.00089 0.00073 0.01208 0.00153 170 4ZZ 0.00299 -0.00889 -0.00053 -0.01496 -0.00210 171 4XY 0.00486 0.00628 -0.00613 0.00763 0.00500 172 4XZ 0.00291 -0.00991 0.00113 -0.00510 -0.00086 173 4YZ -0.00387 0.00693 -0.00608 -0.00645 0.00242 174 16 H 1S -0.02114 0.03313 0.02718 0.02482 -0.02430 175 2S -0.72855 1.10091 0.44660 -0.30494 0.86575 176 17 H 1S 0.02121 -0.03313 0.02720 -0.02534 -0.02376 177 2S 0.72896 -1.10055 0.44760 0.32364 0.85731 178 18 H 1S -0.01764 0.02930 -0.01690 -0.06543 -0.00904 179 2S -0.23873 1.09179 -0.51554 -0.09620 -0.92479 180 19 H 1S 0.01618 -0.02376 -0.06127 -0.05069 0.06333 181 2S 0.34089 -0.39770 -0.36434 -1.25686 0.11075 182 20 H 1S -0.01617 0.02372 -0.06127 0.05210 0.06210 183 2S -0.34087 0.39722 -0.36419 1.25923 0.08275 184 21 H 1S 0.01769 -0.02931 -0.01684 0.06521 -0.01058 185 2S 0.23915 -1.09188 -0.51513 0.07684 -0.92623 186 22 H 1S -0.02802 0.00752 0.01022 -0.01852 0.04094 187 2S -1.18386 -0.40867 -0.00590 -0.73526 0.09836 188 23 H 1S 0.02803 -0.00747 0.01026 0.01942 0.04060 189 2S 1.18344 0.40893 -0.00498 0.73711 0.08294 61 62 63 64 65 V V V V V Eigenvalues -- 0.24620 0.30903 0.31325 0.32775 0.36081 1 1 C 1S 0.00001 0.00000 0.00012 0.00000 0.00001 2 2S -0.00001 0.00007 -0.01901 -0.00001 -0.00001 3 2PX 0.00001 -0.00005 0.01403 -0.00004 -0.00003 4 2PY -0.06300 -0.01109 0.00009 -0.06465 -0.29536 5 2PZ -0.00016 0.00013 -0.04373 -0.00005 -0.00016 6 3S -0.00023 -0.00005 -0.00758 0.00001 -0.00010 7 3PX 0.00009 0.00005 -0.00358 -0.00025 0.00008 8 3PY -0.18097 -0.05560 0.00037 -0.85632 0.19887 9 3PZ -0.00038 0.00029 -0.08601 -0.00034 0.00002 10 4XX 0.00000 0.00000 -0.00003 -0.00001 0.00000 11 4YY 0.00000 0.00002 -0.00696 0.00000 0.00001 12 4ZZ 0.00001 0.00000 -0.00002 0.00000 -0.00002 13 4XY -0.00488 -0.00229 0.00000 -0.00644 -0.01143 14 4XZ -0.00001 0.00002 -0.00440 -0.00001 -0.00001 15 4YZ -0.00274 0.00203 0.00001 -0.01035 -0.01192 16 2 C 1S -0.00423 0.01455 -0.00815 0.00867 -0.11225 17 2S 0.01689 -0.01407 0.02854 0.03132 0.11064 18 2PX 0.03033 -0.02572 0.00680 0.18363 0.15320 19 2PY 0.02938 0.02689 -0.00356 0.24389 -0.19590 20 2PZ -0.02085 0.08439 -0.04184 0.09691 0.21331 21 3S -0.04229 -0.32961 0.19024 -0.97597 2.60131 22 3PX 0.13812 0.15983 -0.05262 0.73794 1.05187 23 3PY 0.18368 0.14214 0.09925 1.66709 -2.06243 24 3PZ -0.02666 0.20673 0.00909 0.27063 0.88661 25 4XX -0.00315 -0.00036 0.00191 -0.01003 0.00556 26 4YY 0.00321 0.00569 0.00560 0.02376 -0.02722 27 4ZZ 0.00163 0.00130 -0.00293 -0.00220 0.01326 28 4XY -0.00075 0.00148 -0.00811 0.00444 -0.00112 29 4XZ -0.00400 0.00167 0.00490 -0.01470 -0.00926 30 4YZ -0.00215 -0.00021 0.00149 -0.00156 0.00571 31 3 C 1S 0.00424 -0.01449 -0.00833 -0.00867 0.11225 32 2S -0.01687 0.01389 0.02879 -0.03125 -0.11062 33 2PX -0.03045 0.02558 0.00723 -0.18342 -0.15332 34 2PY 0.02943 0.02695 0.00359 0.24402 -0.19575 35 2PZ 0.02064 -0.08412 -0.04219 -0.09674 -0.21359 36 3S 0.04233 0.32826 0.19313 0.97594 -2.60116 37 3PX -0.13820 -0.15956 -0.05231 -0.73771 -1.05253 38 3PY 0.18356 0.14305 -0.09896 1.66745 -2.06140 39 3PZ 0.02654 -0.20659 0.00845 -0.26942 -0.88861 40 4XX 0.00315 0.00035 0.00190 0.01002 -0.00556 41 4YY -0.00321 -0.00572 0.00558 -0.02375 0.02720 42 4ZZ -0.00164 -0.00128 -0.00293 0.00219 -0.01323 43 4XY -0.00076 0.00140 0.00810 0.00444 -0.00112 44 4XZ 0.00401 -0.00169 0.00487 0.01472 0.00926 45 4YZ -0.00217 -0.00020 -0.00149 -0.00159 0.00574 46 4 H 1S 0.00006 -0.00002 0.00599 0.00003 -0.00001 47 2S 0.00056 -0.00044 0.14185 0.00003 0.00016 48 5 H 1S 0.00362 0.02759 0.00652 -0.01368 -0.07840 49 2S -0.12597 0.28639 -0.27727 -0.40309 1.20073 50 6 H 1S -0.00362 -0.02760 0.00632 0.01373 0.07850 51 2S 0.12534 -0.28445 -0.27910 0.40261 -1.20149 52 7 H 1S 0.00001 -0.00002 0.00644 0.00000 0.00002 53 2S -0.00017 0.00017 -0.05354 0.00006 -0.00005 54 8 O 1S 0.00131 -0.00122 0.00156 -0.02358 -0.03926 55 2S -0.00468 -0.01811 -0.00385 0.05429 0.03343 56 2PX -0.04217 -0.00289 -0.00284 -0.21622 -0.16469 57 2PY -0.01427 0.00243 -0.02435 -0.06549 0.02558 58 2PZ -0.04514 -0.00862 -0.00928 -0.16652 -0.12804 59 3S 0.00103 0.09546 -0.03507 0.26955 0.84741 60 3PX -0.08052 -0.05447 0.00963 -0.49680 -0.33972 61 3PY -0.03650 -0.01118 -0.00036 -0.17489 0.32120 62 3PZ -0.08427 -0.02334 0.00664 -0.38044 -0.18914 63 4XX 0.00168 -0.00601 -0.00191 -0.00128 -0.01996 64 4YY -0.00168 -0.00750 0.00102 -0.00967 0.00061 65 4ZZ -0.00069 -0.00461 0.00169 0.00101 -0.01926 66 4XY -0.00030 0.00139 -0.00135 -0.01680 0.02191 67 4XZ 0.00028 0.00128 -0.00113 -0.00128 0.01216 68 4YZ -0.00107 -0.00623 -0.00160 -0.01242 0.01491 69 9 O 1S -0.00134 0.00120 0.00152 0.02358 0.03925 70 2S 0.00476 0.01817 -0.00366 -0.05432 -0.03338 71 2PX 0.04198 0.00286 -0.00318 0.21624 0.16468 72 2PY -0.01431 0.00224 0.02442 -0.06561 0.02539 73 2PZ 0.04513 0.00866 -0.00950 0.16642 0.12800 74 3S -0.00082 -0.09507 -0.03492 -0.26932 -0.84716 75 3PX 0.08028 0.05437 0.00915 0.49673 0.33980 76 3PY -0.03665 -0.01128 0.00031 -0.17535 0.32076 77 3PZ 0.08425 0.02324 0.00620 0.38016 0.18932 78 4XX -0.00169 0.00602 -0.00189 0.00127 0.01998 79 4YY 0.00170 0.00750 0.00105 0.00969 -0.00064 80 4ZZ 0.00069 0.00460 0.00171 -0.00105 0.01928 81 4XY -0.00030 0.00138 0.00137 -0.01679 0.02191 82 4XZ -0.00028 -0.00128 -0.00113 0.00127 -0.01214 83 4YZ -0.00106 -0.00624 0.00157 -0.01240 0.01488 84 10 C 1S -0.00948 -0.04280 -0.06242 0.02362 0.01307 85 2S 0.01337 0.04267 0.03071 -0.03280 -0.00375 86 2PX -0.11959 0.07733 -0.04823 0.03545 -0.01063 87 2PY -0.04871 -0.18674 0.05040 0.01201 -0.02891 88 2PZ -0.10842 -0.02054 -0.14272 0.04255 0.04884 89 3S 0.26486 1.30180 2.02276 -0.68319 -0.54341 90 3PX -0.36789 0.28676 -0.37724 0.12924 0.05802 91 3PY -0.29967 -1.34098 0.73083 0.23358 0.15280 92 3PZ -0.53957 0.07877 -1.14749 0.32710 0.41368 93 4XX -0.00398 0.00611 0.00314 0.00155 0.00583 94 4YY -0.00515 -0.02134 0.00638 0.00185 -0.00663 95 4ZZ 0.00858 0.01235 -0.02156 -0.00584 0.00079 96 4XY -0.00522 -0.00135 0.01273 0.00259 -0.00099 97 4XZ -0.00142 0.01742 -0.00244 -0.00157 -0.01059 98 4YZ -0.00429 0.00180 0.03035 0.00044 0.00276 99 11 C 1S 0.00942 0.04321 -0.06210 -0.02370 -0.01311 100 2S -0.01331 -0.04287 0.03042 0.03290 0.00372 101 2PX 0.11970 -0.07706 -0.04885 -0.03555 0.01058 102 2PY -0.04907 -0.18638 -0.05154 0.01196 -0.02889 103 2PZ 0.10850 0.02139 -0.14248 -0.04267 -0.04890 104 3S -0.26320 -1.31522 2.01313 0.68563 0.54513 105 3PX 0.36846 -0.28468 -0.37981 -0.12958 -0.05840 106 3PY -0.30110 -1.33591 -0.73945 0.23282 0.15243 107 3PZ 0.53989 -0.07200 -1.14765 -0.32820 -0.41454 108 4XX 0.00398 -0.00614 0.00309 -0.00155 -0.00583 109 4YY 0.00514 0.02130 0.00656 -0.00184 0.00663 110 4ZZ -0.00858 -0.01220 -0.02167 0.00583 -0.00081 111 4XY -0.00521 -0.00125 -0.01274 0.00257 -0.00101 112 4XZ 0.00144 -0.01740 -0.00258 0.00158 0.01058 113 4YZ -0.00430 0.00203 -0.03032 0.00039 0.00274 114 12 C 1S 0.00741 0.05355 0.05349 0.01466 0.00339 115 2S -0.02681 -0.05823 -0.04704 0.00763 0.05226 116 2PX -0.03241 0.17906 -0.08136 0.03425 -0.01079 117 2PY -0.05433 -0.02906 -0.11846 0.01626 0.00546 118 2PZ 0.03071 -0.00739 -0.23090 -0.00446 0.01690 119 3S 0.14791 -1.36612 -1.51545 -0.48656 -0.40603 120 3PX 0.07724 0.68729 -0.54541 -0.03449 -0.04562 121 3PY -0.16505 -0.08221 -0.85457 -0.25475 -0.19927 122 3PZ 0.40670 0.18195 -1.39288 -0.19759 -0.21469 123 4XX -0.00228 0.00920 -0.00143 -0.01276 -0.00581 124 4YY 0.00497 -0.01934 -0.00174 0.00766 0.00221 125 4ZZ -0.00121 0.01626 0.01060 0.00637 0.00628 126 4XY -0.01346 -0.00906 0.00604 0.01143 -0.01237 127 4XZ -0.00318 0.01235 -0.00185 -0.00071 0.00371 128 4YZ -0.01957 -0.01502 0.01645 0.00292 0.00761 129 13 C 1S -0.05933 -0.01675 0.01244 -0.00696 0.00837 130 2S 0.05768 0.02194 -0.00991 -0.01213 -0.01309 131 2PX 0.14285 0.11259 -0.01276 -0.09767 0.00192 132 2PY 0.29650 -0.15990 0.06771 -0.02779 0.01762 133 2PZ 0.02859 0.22666 -0.02376 -0.02875 0.03896 134 3S 1.10862 0.25872 -0.51069 0.31886 -0.07757 135 3PX 0.58851 0.51290 -0.10727 -0.07449 -0.06482 136 3PY 1.32179 -0.63207 0.29795 -0.10470 0.09032 137 3PZ 0.15631 0.94604 0.15993 -0.00523 0.14729 138 4XX 0.00652 0.00254 -0.00218 0.01204 0.00278 139 4YY -0.02614 0.00963 0.01136 0.00063 -0.00019 140 4ZZ 0.01183 -0.01307 -0.00879 -0.01074 0.00126 141 4XY -0.00500 -0.00260 -0.02330 0.00286 -0.00109 142 4XZ -0.00498 -0.01266 -0.00490 -0.00761 0.00044 143 4YZ -0.00356 -0.00337 -0.00082 0.00123 0.00083 144 14 C 1S 0.05942 0.01666 0.01253 0.00698 -0.00836 145 2S -0.05774 -0.02187 -0.01006 0.01211 0.01310 146 2PX -0.14285 -0.11255 -0.01356 0.09756 -0.00183 147 2PY 0.29650 -0.15930 -0.06887 -0.02778 0.01755 148 2PZ -0.02863 -0.22654 -0.02530 0.02880 -0.03896 149 3S -1.11079 -0.25508 -0.51173 -0.31966 0.07712 150 3PX -0.58902 -0.51229 -0.11064 0.07406 0.06478 151 3PY 1.32163 -0.62945 -0.30252 -0.10522 0.09014 152 3PZ -0.15701 -0.94725 0.15350 0.00515 -0.14701 153 4XX -0.00651 -0.00254 -0.00216 -0.01203 -0.00279 154 4YY 0.02615 -0.00970 0.01127 -0.00064 0.00021 155 4ZZ -0.01184 0.01313 -0.00870 0.01073 -0.00126 156 4XY -0.00496 -0.00278 0.02329 0.00288 -0.00108 157 4XZ 0.00502 0.01268 -0.00481 0.00761 -0.00043 158 4YZ -0.00353 -0.00339 0.00081 0.00124 0.00082 159 15 C 1S -0.00745 -0.05389 0.05316 -0.01460 -0.00335 160 2S 0.02686 0.05852 -0.04661 -0.00766 -0.05231 161 2PX 0.03204 -0.17850 -0.08250 -0.03440 0.01081 162 2PY -0.05470 -0.02974 0.11842 0.01633 0.00556 163 2PZ -0.03098 0.00891 -0.23078 0.00415 -0.01715 164 3S -0.14723 1.37603 -1.50717 0.48500 0.40484 165 3PX -0.07883 -0.68365 -0.54952 0.03351 0.04511 166 3PY -0.16663 -0.08722 0.85537 -0.25423 -0.19860 167 3PZ -0.40809 -0.17282 -1.39372 0.19567 0.21345 168 4XX 0.00226 -0.00919 -0.00151 0.01278 0.00582 169 4YY -0.00494 0.01938 -0.00158 -0.00766 -0.00221 170 4ZZ 0.00120 -0.01635 0.01048 -0.00636 -0.00628 171 4XY -0.01347 -0.00900 -0.00609 0.01142 -0.01238 172 4XZ 0.00317 -0.01235 -0.00194 0.00072 -0.00372 173 4YZ -0.01959 -0.01489 -0.01656 0.00289 0.00762 174 16 H 1S 0.01223 0.06653 0.07543 0.00959 -0.02505 175 2S 0.72786 0.16818 0.17937 -0.14620 -0.17458 176 17 H 1S -0.01216 -0.06704 0.07499 -0.00946 0.02511 177 2S -0.72960 -0.16921 0.17802 0.14622 0.17469 178 18 H 1S 0.03887 -0.08085 -0.02082 0.03615 0.00349 179 2S -0.08089 0.13611 -0.41112 0.05212 -0.10845 180 19 H 1S 0.04663 -0.01692 -0.03056 -0.05341 0.00449 181 2S 0.27120 0.56790 0.21465 -0.25657 0.22494 182 20 H 1S -0.04676 0.01713 -0.03046 0.05328 -0.00447 183 2S -0.27114 -0.56932 0.21072 0.25681 -0.22452 184 21 H 1S -0.03886 0.08102 -0.02025 -0.03615 -0.00346 185 2S 0.08277 -0.13378 -0.41191 -0.05238 0.10816 186 22 H 1S -0.04835 -0.01518 -0.04373 -0.03541 -0.00848 187 2S -0.64311 0.21845 0.05717 0.27859 0.02794 188 23 H 1S 0.04826 0.01551 -0.04367 0.03541 0.00839 189 2S 0.64290 -0.21886 0.05561 -0.27872 -0.02790 66 67 68 69 70 V V V V V Eigenvalues -- 0.43473 0.46752 0.47746 0.49764 0.50621 1 1 C 1S 0.00000 0.00308 0.00000 -0.00517 -0.01468 2 2S 0.00003 -0.27362 -0.00011 0.24913 0.14776 3 2PX 0.00000 0.26064 0.00007 -0.50257 -0.29175 4 2PY 0.12253 -0.00008 -0.26899 0.00014 -0.00022 5 2PZ 0.00004 0.27980 0.00001 -0.29430 -0.07467 6 3S -0.00002 0.71534 0.00023 -0.69150 -0.23137 7 3PX 0.00003 -0.54089 -0.00020 1.12788 0.48468 8 3PY -0.07214 0.00029 0.31050 -0.00025 0.00044 9 3PZ -0.00001 -0.61828 -0.00008 0.51042 0.00659 10 4XX 0.00001 -0.02518 -0.00001 -0.01836 -0.01777 11 4YY -0.00001 0.02880 0.00002 -0.02631 -0.00706 12 4ZZ 0.00001 0.00226 -0.00001 0.02404 0.00677 13 4XY 0.00473 0.00001 -0.01032 -0.00002 -0.00001 14 4XZ 0.00000 -0.00833 -0.00001 0.03347 -0.00597 15 4YZ 0.00694 0.00001 -0.00661 -0.00003 -0.00002 16 2 C 1S 0.00833 -0.00240 -0.00931 -0.00907 -0.02232 17 2S -0.03427 -0.19148 0.07572 0.00263 0.09947 18 2PX -0.06234 0.00053 0.16660 -0.12286 0.11422 19 2PY -0.04220 0.26992 0.07381 -0.04055 0.20889 20 2PZ -0.00947 0.27026 0.02512 0.09082 0.22658 21 3S -0.09452 0.00592 -0.03272 -0.06738 -0.16918 22 3PX 0.15080 0.01482 -0.12698 0.22517 -0.04243 23 3PY -0.10822 -0.35000 0.18599 -0.05257 -0.27180 24 3PZ 0.02296 -0.40564 0.04325 -0.01260 -0.23055 25 4XX 0.00383 0.00288 0.00463 -0.01555 0.00393 26 4YY -0.00448 -0.06328 0.00882 0.01635 -0.00330 27 4ZZ -0.00231 0.02404 -0.00890 -0.01615 -0.01558 28 4XY 0.00241 0.00324 -0.00575 0.01435 -0.01634 29 4XZ 0.00192 -0.02673 -0.00153 -0.00695 -0.01463 30 4YZ 0.00146 -0.00092 -0.00468 0.01033 -0.00470 31 3 C 1S -0.00833 -0.00241 0.00931 -0.00908 -0.02233 32 2S 0.03424 -0.19152 -0.07577 0.00260 0.09935 33 2PX 0.06217 0.00068 -0.16630 -0.12281 0.11428 34 2PY -0.04227 -0.27011 0.07387 0.04054 -0.20917 35 2PZ 0.00936 0.27018 -0.02488 0.09088 0.22640 36 3S 0.09458 0.00546 0.03257 -0.06704 -0.16838 37 3PX -0.15057 0.01434 0.12675 0.22534 -0.04276 38 3PY -0.10819 0.34950 0.18607 0.05261 0.27218 39 3PZ -0.02299 -0.40559 -0.04325 -0.01238 -0.23015 40 4XX -0.00381 0.00287 -0.00463 -0.01555 0.00392 41 4YY 0.00447 -0.06331 -0.00882 0.01636 -0.00330 42 4ZZ 0.00231 0.02402 0.00889 -0.01615 -0.01559 43 4XY 0.00239 -0.00322 -0.00570 -0.01434 0.01635 44 4XZ -0.00194 -0.02677 0.00154 -0.00697 -0.01466 45 4YZ 0.00146 0.00084 -0.00468 -0.01030 0.00471 46 4 H 1S -0.00001 0.07310 0.00003 -0.02578 0.01983 47 2S 0.00000 0.01709 -0.00002 0.12029 0.08803 48 5 H 1S 0.00258 -0.13715 -0.00805 -0.05465 -0.10238 49 2S 0.21442 0.02808 -0.26142 0.20098 -0.02009 50 6 H 1S -0.00254 -0.13729 0.00798 -0.05471 -0.10238 51 2S -0.21444 0.02773 0.26151 0.20117 -0.02013 52 7 H 1S 0.00000 -0.00379 0.00002 -0.20622 -0.09956 53 2S -0.00002 -0.01421 0.00004 -0.14214 -0.08833 54 8 O 1S 0.00409 0.01268 -0.00709 -0.00147 0.00873 55 2S -0.02492 -0.01900 0.00491 -0.13405 -0.11223 56 2PX 0.06834 0.07204 -0.06796 -0.05703 -0.00083 57 2PY 0.01789 0.07664 -0.02364 -0.06578 -0.15315 58 2PZ 0.01139 0.05529 -0.04990 -0.00225 0.09811 59 3S 0.00383 -0.27443 0.13863 0.55029 0.35283 60 3PX 0.02747 -0.08587 -0.02697 -0.02368 -0.04929 61 3PY 0.01176 -0.26463 0.01201 0.21463 0.07693 62 3PZ 0.00063 0.03504 0.00366 0.05770 0.01749 63 4XX 0.00128 0.03459 -0.00547 -0.04658 -0.00599 64 4YY -0.00848 -0.05691 0.00557 0.01433 -0.00596 65 4ZZ -0.00323 0.02019 -0.01032 -0.06251 -0.02911 66 4XY -0.00653 -0.01782 0.02274 0.02888 -0.00223 67 4XZ -0.00234 -0.01745 -0.00440 0.01184 0.03765 68 4YZ -0.00786 -0.01938 0.01909 0.01531 0.00195 69 9 O 1S -0.00409 0.01267 0.00710 -0.00147 0.00873 70 2S 0.02498 -0.01892 -0.00497 -0.13404 -0.11221 71 2PX -0.06843 0.07190 0.06808 -0.05701 -0.00077 72 2PY 0.01793 -0.07671 -0.02374 0.06578 0.15292 73 2PZ -0.01137 0.05520 0.04989 -0.00223 0.09819 74 3S -0.00404 -0.27470 -0.13859 0.55034 0.35242 75 3PX -0.02742 -0.08575 0.02689 -0.02387 -0.04950 76 3PY 0.01180 0.26472 0.01210 -0.21466 -0.07683 77 3PZ -0.00058 0.03527 -0.00368 0.05748 0.01739 78 4XX -0.00128 0.03461 0.00550 -0.04661 -0.00600 79 4YY 0.00851 -0.05693 -0.00566 0.01436 -0.00597 80 4ZZ 0.00325 0.02024 0.01033 -0.06253 -0.02912 81 4XY -0.00653 0.01777 0.02276 -0.02885 0.00224 82 4XZ 0.00233 -0.01745 0.00443 0.01180 0.03760 83 4YZ -0.00786 0.01930 0.01910 -0.01525 -0.00191 84 10 C 1S 0.08999 -0.00600 -0.04287 0.00800 0.00083 85 2S -0.01936 -0.03993 0.01758 0.19464 0.30762 86 2PX 0.08144 -0.12752 -0.03915 0.13924 -0.10158 87 2PY 0.18046 -0.10559 0.19284 -0.25976 0.08457 88 2PZ 0.05718 0.14318 -0.19037 0.08241 -0.10667 89 3S -3.41755 0.02223 1.73425 -0.33549 -0.32163 90 3PX 0.68889 0.07512 -0.66838 -0.13644 0.12039 91 3PY 2.42062 0.20237 1.47947 0.33293 -0.13696 92 3PZ 1.20633 -0.14980 -2.31279 -0.06412 0.10491 93 4XX -0.00386 0.00137 0.00375 -0.01358 -0.00821 94 4YY 0.01172 0.01171 0.01617 0.05878 0.03015 95 4ZZ -0.00647 -0.02645 -0.01391 0.00090 0.04215 96 4XY 0.00302 0.01026 -0.00269 0.00772 -0.00110 97 4XZ -0.00319 -0.00350 0.00364 0.01052 0.03042 98 4YZ 0.01015 0.01759 -0.00501 0.01028 -0.00337 99 11 C 1S -0.08999 -0.00603 0.04287 0.00799 0.00085 100 2S 0.01934 -0.03999 -0.01760 0.19463 0.30759 101 2PX -0.08135 -0.12749 0.03914 0.13932 -0.10144 102 2PY 0.18054 0.10542 0.19285 0.25973 -0.08443 103 2PZ -0.05707 0.14320 0.19060 0.08253 -0.10675 104 3S 3.41768 0.02370 -1.73473 -0.33527 -0.32192 105 3PX -0.68855 0.07451 0.66930 -0.13667 0.12036 106 3PY 2.42144 -0.20307 1.47800 -0.33284 0.13699 107 3PZ -1.20495 -0.15167 2.31350 -0.06454 0.10529 108 4XX 0.00386 0.00136 -0.00374 -0.01358 -0.00821 109 4YY -0.01172 0.01175 -0.01615 0.05878 0.03014 110 4ZZ 0.00648 -0.02648 0.01388 0.00089 0.04216 111 4XY 0.00302 -0.01026 -0.00269 -0.00770 0.00109 112 4XZ 0.00319 -0.00352 -0.00363 0.01051 0.03042 113 4YZ 0.01014 -0.01755 -0.00503 -0.01025 0.00336 114 12 C 1S 0.07682 0.00148 -0.04904 -0.00883 0.00271 115 2S -0.05740 -0.12489 -0.00507 -0.00237 0.00979 116 2PX 0.10969 -0.16561 0.14283 -0.12234 0.03609 117 2PY -0.12464 -0.05639 0.05997 -0.02645 -0.04096 118 2PZ 0.15260 -0.10982 0.13080 -0.06336 0.26937 119 3S -2.19649 0.12857 2.27198 0.17956 0.19232 120 3PX 0.77538 0.23959 0.97822 0.26946 -0.14306 121 3PY -1.78176 0.09496 1.05634 0.19082 0.14775 122 3PZ 0.19087 0.21168 2.15227 0.18761 -0.39228 123 4XX 0.00352 -0.00550 0.01504 0.01415 -0.02520 124 4YY 0.00196 0.00158 0.00761 -0.00439 0.00747 125 4ZZ -0.01168 -0.00896 -0.02366 -0.01331 0.01446 126 4XY -0.00463 0.00007 -0.00364 -0.02059 0.01854 127 4XZ -0.00928 -0.01175 0.00437 0.01327 0.00311 128 4YZ 0.01751 -0.02111 -0.01255 -0.02545 0.01703 129 13 C 1S -0.05416 -0.00135 0.00888 -0.00334 0.00073 130 2S -0.01820 -0.04003 0.00065 0.04745 0.02159 131 2PX 0.11371 -0.05464 0.10420 0.11634 -0.10714 132 2PY -0.04435 -0.15935 -0.19046 -0.17165 0.16996 133 2PZ 0.04042 0.08150 0.03957 0.08793 0.11213 134 3S 1.79442 0.13571 -0.13876 -0.04624 -0.15459 135 3PX 1.34917 0.03283 0.37570 -0.10932 0.06729 136 3PY 0.26126 0.13273 -1.18402 0.18693 -0.20252 137 3PZ 1.16831 -0.13807 -0.06904 -0.13984 -0.13602 138 4XX -0.01720 0.02602 -0.01813 0.00812 0.00930 139 4YY 0.00317 -0.02826 0.00720 -0.02258 0.03459 140 4ZZ 0.01098 -0.00278 0.00916 0.01590 -0.04237 141 4XY -0.00189 0.00529 0.00857 -0.00665 0.02816 142 4XZ -0.02371 0.00134 0.00893 0.01609 -0.03111 143 4YZ 0.00128 -0.01794 -0.00046 -0.00551 -0.01048 144 14 C 1S 0.05415 -0.00134 -0.00888 -0.00335 0.00074 145 2S 0.01822 -0.04008 -0.00069 0.04745 0.02157 146 2PX -0.11376 -0.05461 -0.10432 0.11640 -0.10728 147 2PY -0.04440 0.15959 -0.19017 0.17160 -0.16989 148 2PZ -0.04046 0.08147 -0.03954 0.08803 0.11204 149 3S -1.79410 0.13574 0.13916 -0.04627 -0.15446 150 3PX -1.34860 0.03305 -0.37630 -0.10930 0.06726 151 3PY 0.26263 -0.13196 -1.18398 -0.18684 0.20229 152 3PZ -1.16815 -0.13826 0.06852 -0.13995 -0.13596 153 4XX 0.01717 0.02602 0.01818 0.00811 0.00928 154 4YY -0.00314 -0.02824 -0.00725 -0.02259 0.03463 155 4ZZ -0.01097 -0.00278 -0.00915 0.01590 -0.04239 156 4XY -0.00192 -0.00534 0.00855 0.00662 -0.02813 157 4XZ 0.02371 0.00136 -0.00891 0.01609 -0.03109 158 4YZ 0.00127 0.01793 -0.00042 0.00549 0.01052 159 15 C 1S -0.07682 0.00145 0.04904 -0.00884 0.00271 160 2S 0.05737 -0.12491 0.00506 -0.00239 0.00974 161 2PX -0.10962 -0.16550 -0.14287 -0.12228 0.03589 162 2PY -0.12442 0.05640 0.06002 0.02653 0.04081 163 2PZ -0.15270 -0.10977 -0.13103 -0.06327 0.26939 164 3S 2.19624 0.13038 -2.27197 0.17988 0.19239 165 3PX -0.77582 0.24020 -0.97701 0.26942 -0.14287 166 3PY -1.78113 -0.09586 1.05777 -0.19119 -0.14739 167 3PZ -0.19193 0.21297 -2.15119 0.18750 -0.39278 168 4XX -0.00353 -0.00548 -0.01503 0.01417 -0.02521 169 4YY -0.00197 0.00157 -0.00761 -0.00444 0.00749 170 4ZZ 0.01169 -0.00896 0.02366 -0.01328 0.01447 171 4XY -0.00465 -0.00009 -0.00360 0.02057 -0.01852 172 4XZ 0.00927 -0.01175 -0.00439 0.01329 0.00307 173 4YZ 0.01750 0.02113 -0.01256 0.02545 -0.01704 174 16 H 1S 0.04634 0.01060 -0.05830 0.08478 0.11400 175 2S -0.98641 -0.04922 0.49687 0.01491 0.02440 176 17 H 1S -0.04633 0.01055 0.05823 0.08475 0.11405 177 2S 0.98645 -0.04877 -0.49685 0.01506 0.02438 178 18 H 1S 0.08872 0.02975 0.02500 -0.01834 0.05160 179 2S -0.72526 0.02324 0.29812 0.06052 0.05027 180 19 H 1S 0.06784 -0.05967 0.05123 0.02116 -0.14994 181 2S 0.27922 -0.05149 -0.24872 -0.04988 0.05870 182 20 H 1S -0.06782 -0.05971 -0.05128 0.02115 -0.14999 183 2S -0.27903 -0.05186 0.24865 -0.04988 0.05871 184 21 H 1S -0.08868 0.02979 -0.02505 -0.01835 0.05160 185 2S 0.72490 0.02349 -0.29793 0.06062 0.05024 186 22 H 1S -0.04335 0.07779 0.05836 -0.00917 0.14155 187 2S -0.26230 -0.06301 -0.05020 0.05238 -0.06774 188 23 H 1S 0.04339 0.07780 -0.05828 -0.00916 0.14155 189 2S 0.26227 -0.06296 0.05017 0.05234 -0.06770 71 72 73 74 75 V V V V V Eigenvalues -- 0.52494 0.53579 0.53750 0.56729 0.56856 1 1 C 1S -0.01572 0.00001 0.00331 -0.00074 -0.00002 2 2S 0.12150 -0.00009 0.01255 -0.01013 -0.00002 3 2PX -0.11666 -0.00006 -0.12531 -0.07106 -0.00080 4 2PY 0.00014 -0.82421 0.00024 -0.00019 0.00444 5 2PZ -0.36149 -0.00018 0.02173 0.03279 0.00009 6 3S -0.21592 0.00009 -0.04216 0.02950 0.00029 7 3PX 0.13829 0.00021 0.42150 0.24868 0.00281 8 3PY -0.00017 1.43809 -0.00052 0.00049 -0.03075 9 3PZ 0.72989 0.00036 -0.08279 -0.00117 0.00088 10 4XX 0.02444 -0.00002 -0.01139 -0.00288 0.00001 11 4YY -0.02580 0.00005 -0.00404 0.00300 0.00002 12 4ZZ -0.03534 -0.00002 0.01928 0.00188 -0.00003 13 4XY -0.00001 -0.05054 0.00001 -0.00001 0.00016 14 4XZ -0.00927 -0.00001 0.01998 0.01901 0.00021 15 4YZ 0.00000 -0.04402 0.00000 0.00002 -0.00230 16 2 C 1S -0.01611 0.05056 -0.00883 -0.01021 -0.00705 17 2S -0.03224 -0.13056 -0.21320 -0.21943 -0.21783 18 2PX 0.40188 -0.11025 -0.19693 -0.03233 0.18720 19 2PY 0.14278 0.07138 0.12527 0.01458 0.03664 20 2PZ -0.08814 -0.09603 0.10301 -0.02556 -0.17699 21 3S -0.01691 -0.86783 0.19504 0.42429 0.92920 22 3PX -0.47104 -0.19147 0.36298 0.07200 -0.31939 23 3PY -0.24955 0.62755 -0.22511 0.04495 -0.22882 24 3PZ 0.18971 -0.20309 -0.01445 0.07648 0.76469 25 4XX -0.01052 0.00208 0.00606 0.01353 -0.00394 26 4YY -0.01628 0.00518 -0.04125 -0.03087 0.00087 27 4ZZ -0.00291 0.00113 0.00297 -0.01137 -0.01998 28 4XY -0.03046 -0.01475 0.02987 -0.00242 0.00463 29 4XZ -0.01497 0.01796 -0.02122 -0.01819 -0.00537 30 4YZ -0.02095 -0.01055 0.01799 0.04236 -0.00419 31 3 C 1S -0.01613 -0.05054 -0.00880 -0.01039 0.00681 32 2S -0.03196 0.13035 -0.21351 -0.22397 0.21300 33 2PX 0.40218 0.10993 -0.19754 -0.02857 -0.18806 34 2PY -0.14298 0.07141 -0.12489 -0.01484 0.03603 35 2PZ -0.08829 0.09600 0.10288 -0.02934 0.17651 36 3S -0.01760 0.86821 0.19462 0.44387 -0.91989 37 3PX -0.47104 0.19202 0.36369 0.06533 0.32084 38 3PY 0.24930 0.62707 0.22444 -0.04052 -0.22866 39 3PZ 0.18961 0.20379 -0.01453 0.09233 -0.76302 40 4XX -0.01052 -0.00208 0.00607 0.01343 0.00420 41 4YY -0.01629 -0.00517 -0.04129 -0.03087 -0.00155 42 4ZZ -0.00291 -0.00114 0.00297 -0.01184 0.01978 43 4XY 0.03047 -0.01478 -0.02985 0.00231 0.00465 44 4XZ -0.01494 -0.01798 -0.02122 -0.01829 0.00494 45 4YZ 0.02094 -0.01057 -0.01804 -0.04228 -0.00511 46 4 H 1S -0.16138 0.00002 0.02198 -0.05161 -0.00084 47 2S -0.17197 0.00004 0.11378 0.01875 -0.00020 48 5 H 1S 0.03636 0.09926 -0.11292 -0.14667 0.02485 49 2S 0.10773 -0.30826 0.20586 0.03848 0.19217 50 6 H 1S 0.03621 -0.09929 -0.11292 -0.14621 -0.02805 51 2S 0.10745 0.30840 0.20597 0.04233 -0.19093 52 7 H 1S 0.04596 -0.00002 -0.12051 -0.07485 -0.00079 53 2S 0.05411 -0.00001 -0.16403 -0.09762 -0.00101 54 8 O 1S 0.00249 0.00896 0.00660 0.00558 -0.00419 55 2S -0.13374 -0.07643 0.02407 -0.03695 -0.03544 56 2PX 0.08367 0.00687 -0.09161 -0.02309 0.00231 57 2PY -0.17459 -0.25701 0.00097 0.05894 -0.00149 58 2PZ -0.05331 0.03662 0.06526 -0.01230 0.01279 59 3S 0.51879 0.38305 -0.18037 -0.07372 0.23067 60 3PX 0.02378 0.26078 0.04309 0.05567 -0.14607 61 3PY 0.15379 0.05929 -0.07111 -0.04911 0.04098 62 3PZ -0.10348 0.18244 0.07737 0.06417 0.01461 63 4XX -0.02845 0.00649 0.00672 -0.01916 0.00275 64 4YY -0.00296 0.00676 0.01249 -0.00911 -0.01344 65 4ZZ -0.03589 -0.00751 0.01447 -0.00283 -0.02058 66 4XY -0.01156 0.04381 0.01203 0.01091 -0.00918 67 4XZ 0.04192 0.04982 -0.01278 -0.01216 -0.00630 68 4YZ 0.00220 0.04330 0.00641 -0.00105 0.00468 69 9 O 1S 0.00248 -0.00897 0.00661 0.00549 0.00430 70 2S -0.13366 0.07659 0.02401 -0.03761 0.03447 71 2PX 0.08362 -0.00706 -0.09148 -0.02303 -0.00271 72 2PY 0.17453 -0.25715 -0.00074 -0.05890 -0.00265 73 2PZ -0.05331 -0.03677 0.06543 -0.01196 -0.01329 74 3S 0.51856 -0.38368 -0.17992 -0.06908 -0.23144 75 3PX 0.02366 -0.26065 0.04333 0.05259 0.14722 76 3PY -0.15366 0.05964 0.07096 0.04821 0.04180 77 3PZ -0.10363 -0.18231 0.07746 0.06443 -0.01330 78 4XX -0.02843 -0.00645 0.00674 -0.01907 -0.00320 79 4YY -0.00294 -0.00683 0.01250 -0.00938 0.01322 80 4ZZ -0.03590 0.00761 0.01448 -0.00322 0.02046 81 4XY 0.01153 0.04384 -0.01203 -0.01068 -0.00941 82 4XZ 0.04188 -0.04982 -0.01269 -0.01226 0.00605 83 4YZ -0.00220 0.04331 -0.00641 0.00097 0.00466 84 10 C 1S 0.00199 0.00169 0.00282 0.01137 -0.01658 85 2S -0.19545 -0.04252 -0.17964 -0.08006 -0.10258 86 2PX 0.04460 -0.10503 0.26818 0.05259 0.26948 87 2PY 0.00238 -0.06804 0.12412 -0.21353 -0.27025 88 2PZ 0.09146 0.13329 0.01011 0.06950 -0.01767 89 3S 0.27874 -0.39042 0.20367 -0.04240 0.42977 90 3PX 0.00553 0.35980 -0.22113 0.02864 -0.29462 91 3PY -0.00472 -0.08143 -0.17913 0.24423 0.16933 92 3PZ -0.16324 0.45100 -0.08296 0.05443 -0.17252 93 4XX 0.00038 0.00582 0.00382 -0.01166 0.01253 94 4YY -0.02583 -0.01588 -0.04267 0.01559 -0.05892 95 4ZZ 0.00103 -0.00985 0.01358 -0.00693 0.01249 96 4XY -0.00183 -0.00257 -0.00139 -0.02301 0.00812 97 4XZ -0.01178 -0.00230 0.02141 -0.02730 -0.03075 98 4YZ 0.01745 0.00309 0.03170 -0.02851 0.00559 99 11 C 1S 0.00199 -0.00168 0.00284 0.01101 0.01679 100 2S -0.19540 0.04220 -0.17972 -0.08230 0.10099 101 2PX 0.04464 0.10531 0.26786 0.05818 -0.26902 102 2PY -0.00253 -0.06812 -0.12414 0.21909 -0.26585 103 2PZ 0.09141 -0.13336 0.01025 0.06932 0.01907 104 3S 0.27875 0.39082 0.20280 -0.03306 -0.43066 105 3PX 0.00534 -0.36018 -0.22050 0.02240 0.29579 106 3PY 0.00463 -0.08089 0.17929 -0.24798 0.16429 107 3PZ -0.16340 -0.45102 -0.08210 0.05017 0.17355 108 4XX 0.00038 -0.00581 0.00383 -0.01140 -0.01273 109 4YY -0.02579 0.01582 -0.04266 0.01431 0.05921 110 4ZZ 0.00102 0.00984 0.01353 -0.00664 -0.01267 111 4XY 0.00183 -0.00256 0.00137 0.02286 0.00859 112 4XZ -0.01177 0.00232 0.02140 -0.02791 0.03017 113 4YZ -0.01746 0.00307 -0.03175 0.02841 0.00626 114 12 C 1S 0.00483 0.02007 -0.00745 -0.03719 0.00011 115 2S -0.00197 -0.01643 -0.10694 0.00200 0.02138 116 2PX 0.12281 0.05237 0.04951 0.09279 -0.22061 117 2PY 0.07526 -0.02638 -0.05000 0.14466 -0.13743 118 2PZ -0.18784 0.04323 -0.00225 -0.13920 0.30447 119 3S -0.37309 -0.62520 -0.04038 -0.05426 0.83792 120 3PX -0.29095 -0.17920 0.04074 -0.10610 0.35472 121 3PY -0.34297 -0.35187 -0.11163 -0.01100 0.67893 122 3PZ 0.36381 -0.44817 -0.10854 0.40875 -0.51498 123 4XX -0.00613 -0.00667 -0.01515 0.02172 -0.01993 124 4YY 0.02536 0.00364 0.02656 -0.05430 0.01445 125 4ZZ -0.01147 0.00348 -0.04150 -0.00538 0.02911 126 4XY 0.01817 0.01624 0.02438 0.04383 -0.04417 127 4XZ -0.02490 0.00281 -0.03987 -0.04140 0.03697 128 4YZ -0.01718 0.00368 0.01606 -0.01795 0.00142 129 13 C 1S 0.00237 -0.01349 0.00323 0.01161 0.00018 130 2S -0.12208 0.03111 -0.13344 -0.05446 0.11597 131 2PX -0.23162 -0.04479 -0.17656 -0.20918 0.26273 132 2PY -0.14017 0.06232 0.05194 0.39201 -0.01254 133 2PZ -0.07496 -0.01471 -0.32976 -0.00492 0.18614 134 3S 0.21764 0.12568 0.19095 0.36166 -0.63558 135 3PX 0.29154 0.16455 0.20191 0.24378 -0.64413 136 3PY 0.19370 0.18977 -0.08132 -0.58890 -0.15188 137 3PZ 0.04948 0.13223 0.40373 -0.09941 -0.47365 138 4XX 0.03042 0.00491 -0.04423 -0.00858 0.00314 139 4YY -0.04412 -0.00458 -0.01152 0.05949 0.00375 140 4ZZ 0.00280 -0.00146 0.03426 -0.03011 -0.01016 141 4XY 0.00968 0.00005 -0.00460 -0.01482 0.00088 142 4XZ -0.01672 -0.01689 -0.00208 0.01237 0.00278 143 4YZ -0.01567 0.00104 0.03405 -0.02819 0.00146 144 14 C 1S 0.00238 0.01349 0.00321 0.01161 0.00006 145 2S -0.12210 -0.03123 -0.13339 -0.05206 -0.11690 146 2PX -0.23149 0.04472 -0.17658 -0.20384 -0.26672 147 2PY 0.14043 0.06246 -0.05188 -0.39137 -0.02060 148 2PZ -0.07507 0.01436 -0.32982 -0.00120 -0.18618 149 3S 0.21767 -0.12556 0.19118 0.34852 0.64280 150 3PX 0.29142 -0.16425 0.20219 0.23095 0.64862 151 3PY -0.19367 0.18963 0.08080 0.59168 -0.13990 152 3PZ 0.04957 -0.13171 0.40408 -0.10891 0.47139 153 4XX 0.03044 -0.00495 -0.04421 -0.00853 -0.00333 154 4YY -0.04410 0.00453 -0.01152 0.05955 -0.00246 155 4ZZ 0.00279 0.00153 0.03423 -0.03028 0.00952 156 4XY -0.00973 0.00008 0.00462 0.01485 0.00122 157 4XZ -0.01672 0.01689 -0.00215 0.01244 -0.00252 158 4YZ 0.01567 0.00101 -0.03406 0.02817 0.00205 159 15 C 1S 0.00483 -0.02007 -0.00741 -0.03717 -0.00086 160 2S -0.00185 0.01636 -0.10696 0.00264 -0.02102 161 2PX 0.12287 -0.05242 0.04971 0.08829 0.22246 162 2PY -0.07522 -0.02634 0.04998 -0.14168 -0.14025 163 2PZ -0.18798 -0.04327 -0.00221 -0.13288 -0.30733 164 3S -0.37325 0.62508 -0.04154 -0.03684 -0.83943 165 3PX -0.29098 0.17912 0.04037 -0.09883 -0.35697 166 3PY 0.34302 -0.35190 0.11246 -0.00346 0.67873 167 3PZ 0.36446 0.44796 -0.10906 0.39833 0.52374 168 4XX -0.00614 0.00668 -0.01516 0.02130 0.02037 169 4YY 0.02538 -0.00364 0.02660 -0.05396 -0.01557 170 4ZZ -0.01146 -0.00352 -0.04151 -0.00474 -0.02916 171 4XY -0.01816 0.01624 -0.02437 -0.04290 -0.04504 172 4XZ -0.02489 -0.00282 -0.03988 -0.04061 -0.03778 173 4YZ 0.01722 0.00367 -0.01601 0.01787 0.00177 174 16 H 1S -0.00741 -0.05229 0.15271 -0.14108 -0.11359 175 2S -0.05282 -0.24498 -0.08218 0.02566 -0.00646 176 17 H 1S -0.00739 0.05234 0.15267 -0.14346 0.11049 177 2S -0.05276 0.24489 -0.08252 0.02562 0.00719 178 18 H 1S 0.04375 0.02674 0.10624 -0.33551 0.14815 179 2S -0.10862 -0.10489 -0.20365 0.15962 0.17106 180 19 H 1S -0.00775 -0.01597 0.21324 -0.12663 -0.08420 181 2S -0.03441 0.03109 -0.09134 -0.03719 -0.05860 182 20 H 1S -0.00778 0.01623 0.21319 -0.12827 0.08151 183 2S -0.03455 -0.03116 -0.09116 -0.03840 0.05779 184 21 H 1S 0.04378 -0.02668 0.10627 -0.33224 -0.15511 185 2S -0.10879 0.10460 -0.20386 0.16318 -0.16758 186 22 H 1S 0.10650 -0.03710 -0.09723 -0.06933 -0.05025 187 2S -0.11156 -0.00449 0.06526 0.02893 -0.00500 188 23 H 1S 0.10645 0.03699 -0.09733 -0.07033 0.04869 189 2S -0.11147 0.00460 0.06527 0.02863 0.00569 76 77 78 79 80 V V V V V Eigenvalues -- 0.57742 0.58340 0.60442 0.64148 0.65227 1 1 C 1S -0.01250 -0.00001 -0.01153 -0.01155 -0.00002 2 2S 0.04231 0.00001 0.04494 0.01699 -0.00001 3 2PX -0.01609 -0.00001 -0.04407 -0.01702 -0.00005 4 2PY -0.00018 0.21112 0.00006 0.00020 -0.09586 5 2PZ -0.36573 -0.00030 -0.04337 0.00079 0.00000 6 3S 0.03328 0.00011 0.05055 0.02899 0.00012 7 3PX 0.27599 0.00043 0.03831 0.01044 0.00008 8 3PY 0.00007 -0.45146 -0.00012 -0.00043 0.13077 9 3PZ 1.29114 0.00124 0.15879 0.20082 0.00021 10 4XX 0.04968 0.00005 -0.01283 -0.00077 0.00000 11 4YY -0.02527 -0.00003 0.01310 0.03346 0.00005 12 4ZZ -0.05578 -0.00006 -0.00671 -0.03672 -0.00006 13 4XY -0.00002 -0.01618 0.00000 0.00004 -0.02520 14 4XZ 0.03192 0.00005 0.01736 0.01471 0.00001 15 4YZ 0.00001 -0.00057 0.00001 0.00004 -0.00610 16 2 C 1S -0.00499 -0.01887 -0.01929 -0.00342 -0.01564 17 2S -0.20336 -0.11121 -0.04264 -0.03384 -0.09981 18 2PX -0.23518 -0.39807 0.01103 0.03417 -0.21226 19 2PY 0.12643 -0.31677 0.14599 -0.16777 -0.17660 20 2PZ -0.07531 -0.15525 0.08171 0.01578 -0.12782 21 3S 0.02548 0.30834 -0.05192 0.41012 0.25525 22 3PX 0.43691 1.06125 -0.00766 -0.05008 0.67368 23 3PY -0.33657 0.37575 -0.28527 0.48415 0.48962 24 3PZ 0.07620 0.17551 -0.05251 -0.15712 0.40897 25 4XX -0.01894 0.03343 -0.00953 0.01645 0.03310 26 4YY -0.03839 -0.05539 -0.02142 0.02420 -0.03361 27 4ZZ 0.03292 0.01930 -0.01437 -0.03795 -0.00113 28 4XY 0.04566 0.00266 0.00040 0.00160 0.00176 29 4XZ -0.01873 0.00191 -0.00085 -0.00604 0.00505 30 4YZ -0.00053 0.01093 0.02296 0.05290 0.00691 31 3 C 1S -0.00505 0.01885 -0.01928 -0.00342 0.01562 32 2S -0.20397 0.11053 -0.04267 -0.03420 0.09976 33 2PX -0.23591 0.39700 0.01103 0.03361 0.21225 34 2PY -0.12532 -0.31731 -0.14609 0.16767 -0.17654 35 2PZ -0.07579 0.15491 0.08161 0.01535 0.12775 36 3S 0.02739 -0.30786 -0.05215 0.41109 -0.25445 37 3PX 0.43884 -1.05924 -0.00795 -0.04875 -0.67352 38 3PY 0.33583 0.37690 0.28497 -0.48469 0.48932 39 3PZ 0.07740 -0.17511 -0.05242 -0.15572 -0.40897 40 4XX -0.01889 -0.03344 -0.00954 0.01650 -0.03302 41 4YY -0.03856 0.05526 -0.02139 0.02428 0.03364 42 4ZZ 0.03296 -0.01922 -0.01440 -0.03804 0.00104 43 4XY -0.04567 0.00256 -0.00040 -0.00161 0.00182 44 4XZ -0.01879 -0.00197 -0.00088 -0.00603 -0.00508 45 4YZ 0.00043 0.01097 -0.02297 -0.05284 0.00680 46 4 H 1S -0.40204 -0.00049 -0.09174 -0.21878 -0.00031 47 2S -0.55106 -0.00057 -0.05847 -0.05159 -0.00001 48 5 H 1S -0.05537 -0.14337 -0.13387 -0.26178 -0.13276 49 2S 0.23985 0.01154 0.14465 -0.24894 0.01283 50 6 H 1S -0.05579 0.14317 -0.13382 -0.26191 0.13210 51 2S 0.24050 -0.01113 0.14438 -0.24891 -0.01336 52 7 H 1S -0.01677 -0.00008 -0.07620 -0.06295 -0.00007 53 2S 0.00492 -0.00012 0.06602 0.07331 0.00001 54 8 O 1S -0.00123 -0.00386 0.00515 0.00495 -0.00860 55 2S -0.08937 0.08033 -0.05340 -0.11872 -0.04457 56 2PX 0.01808 0.04943 0.02237 0.04562 0.11205 57 2PY -0.00497 -0.07580 -0.00747 0.13906 -0.09990 58 2PZ -0.17066 0.08561 -0.00034 -0.05136 -0.06805 59 3S 0.25435 0.22260 0.10623 0.12801 0.58827 60 3PX 0.04918 -0.14605 -0.03020 0.02276 -0.20593 61 3PY 0.05157 0.04004 -0.05570 0.01707 0.08387 62 3PZ 0.01867 -0.21010 -0.00445 0.05304 -0.04318 63 4XX -0.03914 0.06575 0.00073 -0.03649 0.02542 64 4YY -0.01155 0.01174 -0.01601 -0.04066 -0.02560 65 4ZZ -0.02466 0.02205 -0.01628 -0.02935 -0.01951 66 4XY 0.01323 -0.03515 0.00558 0.01755 -0.00518 67 4XZ -0.02022 0.05740 0.01480 0.00035 0.03013 68 4YZ 0.02627 -0.02753 -0.00191 0.00666 -0.00987 69 9 O 1S -0.00123 0.00387 0.00515 0.00494 0.00861 70 2S -0.08916 -0.08051 -0.05340 -0.11898 0.04422 71 2PX 0.01819 -0.04956 0.02233 0.04587 -0.11196 72 2PY 0.00521 -0.07579 0.00747 -0.13874 -0.10021 73 2PZ -0.17040 -0.08598 -0.00031 -0.05158 0.06783 74 3S 0.25482 -0.22255 0.10608 0.12982 -0.58787 75 3PX 0.04877 0.14639 -0.03009 0.02230 0.20602 76 3PY -0.05169 0.03988 0.05576 -0.01737 0.08380 77 3PZ 0.01817 0.21033 -0.00436 0.05303 0.04339 78 4XX -0.03898 -0.06588 0.00072 -0.03648 -0.02554 79 4YY -0.01148 -0.01170 -0.01600 -0.04072 0.02549 80 4ZZ -0.02463 -0.02210 -0.01627 -0.02945 0.01943 81 4XY -0.01312 -0.03514 -0.00560 -0.01752 -0.00517 82 4XZ -0.02011 -0.05752 0.01479 0.00041 -0.03013 83 4YZ -0.02619 -0.02757 0.00190 -0.00663 -0.00986 84 10 C 1S -0.01329 -0.05058 -0.03042 -0.00334 0.03090 85 2S -0.12312 -0.01431 -0.19525 0.02927 -0.13044 86 2PX -0.31963 -0.10055 0.27716 -0.13475 0.10192 87 2PY 0.14967 -0.14048 0.18698 0.06588 0.14892 88 2PZ 0.07960 0.01240 -0.40562 0.02173 0.00777 89 3S -0.00608 0.77187 0.37891 0.49680 0.24462 90 3PX 0.25779 -0.21619 -0.30122 0.02138 -0.09083 91 3PY -0.17288 0.35282 -0.16733 -0.14205 -0.13499 92 3PZ 0.00511 -0.88755 0.40685 -0.36208 0.06860 93 4XX 0.01128 0.02983 0.00598 0.03236 -0.02945 94 4YY -0.03075 -0.03963 -0.04444 -0.01250 0.03602 95 4ZZ -0.02256 -0.03149 -0.04514 -0.00034 0.01227 96 4XY 0.01596 -0.00213 -0.03361 -0.00457 -0.00277 97 4XZ -0.02259 -0.01754 -0.06158 0.05056 0.00265 98 4YZ 0.00237 0.00424 -0.00184 -0.04030 -0.01981 99 11 C 1S -0.01340 0.05056 -0.03043 -0.00331 -0.03091 100 2S -0.12337 0.01392 -0.19532 0.02907 0.13047 101 2PX -0.31948 0.09999 0.27702 -0.13433 -0.10225 102 2PY -0.14895 -0.14077 -0.18680 -0.06599 0.14883 103 2PZ 0.07967 -0.01225 -0.40575 0.02160 -0.00755 104 3S -0.00439 -0.77188 0.37945 0.49761 -0.24314 105 3PX 0.25727 0.21689 -0.30111 0.02061 0.09086 106 3PY 0.17211 0.35254 0.16733 0.14216 -0.13468 107 3PZ 0.00354 0.88772 0.40672 -0.36198 -0.06975 108 4XX 0.01134 -0.02980 0.00598 0.03233 0.02953 109 4YY -0.03091 0.03955 -0.04447 -0.01249 -0.03604 110 4ZZ -0.02262 0.03144 -0.04512 -0.00029 -0.01228 111 4XY -0.01597 -0.00214 0.03363 0.00453 -0.00279 112 4XZ -0.02268 0.01751 -0.06158 0.05052 -0.00254 113 4YZ -0.00239 0.00423 0.00186 0.04034 -0.01970 114 12 C 1S 0.00827 -0.00982 0.03063 0.00589 0.00885 115 2S -0.08033 0.11126 -0.14446 0.17223 0.06783 116 2PX -0.08043 0.25011 -0.10249 -0.27414 -0.31498 117 2PY -0.14610 0.10998 -0.00363 0.24100 0.06622 118 2PZ -0.00675 0.19061 -0.06370 0.15648 -0.23610 119 3S 0.20033 0.70384 0.25169 -0.77448 -0.14304 120 3PX 0.14780 -0.13646 0.19650 0.27190 0.49025 121 3PY 0.28424 0.33308 -0.19479 -1.08535 -0.21748 122 3PZ 0.01671 0.44995 -0.15099 -0.44197 0.33992 123 4XX -0.00351 -0.01468 0.01783 0.01078 -0.01078 124 4YY 0.01010 0.02461 -0.03895 -0.03050 0.01772 125 4ZZ 0.00047 0.00896 0.03840 0.03229 0.01265 126 4XY 0.00191 -0.00482 0.01606 -0.01707 -0.00578 127 4XZ 0.00722 0.01848 0.04757 -0.04031 0.01939 128 4YZ 0.00850 -0.01545 0.01419 0.02736 0.01707 129 13 C 1S -0.00003 -0.00275 -0.01194 0.00228 0.03729 130 2S 0.03614 0.12859 0.05461 -0.07934 -0.24905 131 2PX 0.12161 0.03929 0.11896 -0.21809 0.04313 132 2PY 0.12078 0.05591 -0.14873 -0.16833 -0.47954 133 2PZ 0.05860 0.04793 0.08592 -0.21637 -0.01118 134 3S 0.05793 -0.53224 -0.03902 -0.03053 1.05723 135 3PX -0.14384 -0.10793 -0.21734 0.52669 -0.02174 136 3PY -0.25434 -0.56035 0.20130 0.54189 0.96271 137 3PZ -0.08314 -0.20859 -0.07973 0.60002 0.07487 138 4XX -0.01346 0.02259 0.01308 0.01324 0.00775 139 4YY 0.03290 -0.01083 -0.00050 -0.05649 0.04829 140 4ZZ -0.01162 0.00032 -0.01132 0.02616 -0.02993 141 4XY 0.01098 0.01288 -0.02701 -0.05372 -0.01247 142 4XZ 0.01652 -0.01634 -0.00454 -0.02887 0.02611 143 4YZ 0.01248 0.00765 -0.01784 -0.03209 -0.00874 144 14 C 1S -0.00005 0.00275 -0.01194 0.00239 -0.03729 145 2S 0.03658 -0.12861 0.05458 -0.08016 0.24885 146 2PX 0.12196 -0.03912 0.11901 -0.21797 -0.04398 147 2PY -0.12100 0.05543 0.14863 0.16978 -0.47919 148 2PZ 0.05908 -0.04798 0.08593 -0.21656 0.01039 149 3S 0.05609 0.53261 -0.03892 -0.02741 -1.05716 150 3PX -0.14475 0.10742 -0.21738 0.52663 0.02368 151 3PY 0.25545 -0.55944 -0.20120 -0.54478 0.96155 152 3PZ -0.08420 0.20840 -0.08003 0.60024 -0.07296 153 4XX -0.01343 -0.02268 0.01311 0.01331 -0.00776 154 4YY 0.03289 0.01092 -0.00054 -0.05644 -0.04839 155 4ZZ -0.01164 -0.00032 -0.01132 0.02610 0.03000 156 4XY -0.01099 0.01285 0.02701 0.05371 -0.01234 157 4XZ 0.01648 0.01641 -0.00451 -0.02874 -0.02618 158 4YZ -0.01250 0.00761 0.01786 0.03210 -0.00868 159 15 C 1S 0.00828 0.00982 0.03063 0.00589 -0.00884 160 2S -0.08011 -0.11158 -0.14447 0.17261 -0.06730 161 2PX -0.08016 -0.25005 -0.10256 -0.27509 0.31432 162 2PY 0.14610 0.11047 0.00370 -0.24142 0.06529 163 2PZ -0.00587 -0.19073 -0.06374 0.15572 0.23657 164 3S 0.20241 -0.70308 0.25204 -0.77487 0.14082 165 3PX 0.14772 0.13704 0.19668 0.27382 -0.48964 166 3PY -0.28546 0.33238 0.19461 1.08601 -0.21421 167 3PZ 0.01618 -0.44973 -0.15074 -0.44006 -0.34133 168 4XX -0.00357 0.01468 0.01780 0.01076 0.01084 169 4YY 0.01019 -0.02457 -0.03893 -0.03044 -0.01783 170 4ZZ 0.00050 -0.00902 0.03842 0.03230 -0.01256 171 4XY -0.00184 -0.00486 -0.01611 0.01712 -0.00575 172 4XZ 0.00732 -0.01853 0.04755 -0.04029 -0.01951 173 4YZ -0.00847 -0.01546 -0.01426 -0.02745 0.01700 174 16 H 1S -0.04721 -0.14622 -0.30759 -0.05642 0.08618 175 2S -0.00735 0.28294 0.04332 0.15388 -0.00926 176 17 H 1S -0.04764 0.14616 -0.30759 -0.05640 -0.08635 177 2S -0.00694 -0.28303 0.04345 0.15405 0.00968 178 18 H 1S 0.06076 0.05093 -0.07402 -0.09378 0.11641 179 2S 0.04975 0.15898 -0.01213 -0.42277 -0.07429 180 19 H 1S -0.00656 -0.05046 -0.14245 0.07556 0.02177 181 2S -0.03230 -0.16465 0.03901 0.30273 0.15615 182 20 H 1S -0.00679 0.05051 -0.14248 0.07567 -0.02156 183 2S -0.03248 0.16457 0.03886 0.30285 -0.15536 184 21 H 1S 0.06113 -0.05089 -0.07403 -0.09353 -0.11671 185 2S 0.05015 -0.15874 -0.01197 -0.42275 0.07316 186 22 H 1S -0.04002 -0.03060 -0.07825 0.09944 -0.10779 187 2S 0.01216 0.16755 -0.05686 0.19350 -0.08475 188 23 H 1S -0.04013 0.03034 -0.07826 0.09917 0.10784 189 2S 0.01248 -0.16743 -0.05695 0.19302 0.08533 81 82 83 84 85 V V V V V Eigenvalues -- 0.65948 0.68821 0.70219 0.72662 0.74490 1 1 C 1S 0.00000 0.00000 -0.00805 0.00979 -0.00003 2 2S -0.00003 0.00007 -0.17576 -0.05912 0.00006 3 2PX -0.00002 0.00005 -0.03543 0.02050 0.00008 4 2PY 0.02575 0.15668 0.00004 -0.00001 -0.04685 5 2PZ 0.00008 -0.00002 0.13601 -0.09839 -0.00004 6 3S 0.00004 -0.00016 0.39048 0.09073 0.00002 7 3PX 0.00011 -0.00018 0.34295 -0.07432 -0.00019 8 3PY 0.00603 -0.33056 -0.00022 0.00007 0.17254 9 3PZ -0.00014 0.00004 -0.20077 0.02312 0.00020 10 4XX 0.00001 0.00000 -0.00913 -0.02995 -0.00004 11 4YY 0.00001 -0.00002 0.00405 -0.01141 0.00003 12 4ZZ -0.00001 0.00002 -0.01045 0.04308 -0.00002 13 4XY 0.00627 0.01327 -0.00001 0.00001 0.01780 14 4XZ 0.00002 -0.00001 0.04744 -0.00202 0.00002 15 4YZ -0.00033 0.01481 0.00001 -0.00003 -0.00851 16 2 C 1S 0.00394 0.00900 0.00047 0.01500 0.00033 17 2S -0.11121 0.00393 -0.28695 0.17677 0.35662 18 2PX -0.14380 0.22363 -0.07413 0.07240 0.31184 19 2PY 0.22098 -0.03595 -0.16662 0.03652 -0.40517 20 2PZ 0.08110 -0.01059 -0.25386 -0.15391 -0.18308 21 3S 0.89998 -0.32606 0.83684 -0.70662 -2.01408 22 3PX 0.39241 -0.74867 0.34176 -0.03098 -0.97972 23 3PY -1.01552 0.13632 0.47598 -0.30127 1.27467 24 3PZ 0.22734 -0.23824 0.52264 0.06606 -0.13378 25 4XX -0.03943 -0.02216 0.04071 -0.00746 0.02618 26 4YY 0.04293 -0.00876 -0.00947 0.01588 -0.05907 27 4ZZ -0.00584 0.01296 -0.04712 0.01614 0.01607 28 4XY 0.00670 -0.00320 0.03758 -0.01205 -0.01483 29 4XZ 0.01699 -0.01973 0.00767 0.00609 0.00707 30 4YZ -0.00842 -0.00546 -0.00227 -0.00773 -0.00135 31 3 C 1S -0.00394 -0.00900 0.00050 0.01500 -0.00035 32 2S 0.11099 -0.00377 -0.28721 0.17672 -0.35663 33 2PX 0.14379 -0.22366 -0.07432 0.07243 -0.31199 34 2PY 0.22127 -0.03612 0.16653 -0.03665 -0.40503 35 2PZ -0.08129 0.01087 -0.25376 -0.15413 0.18310 36 3S -0.89892 0.32553 0.83761 -0.70530 2.01491 37 3PX -0.39243 0.74826 0.34224 -0.03036 0.97980 38 3PY -1.01603 0.13648 -0.47533 0.30270 1.27350 39 3PZ -0.22779 0.23783 0.52204 0.06736 0.13459 40 4XX 0.03947 0.02210 0.04066 -0.00744 -0.02626 41 4YY -0.04291 0.00875 -0.00939 0.01592 0.05911 42 4ZZ 0.00575 -0.01288 -0.04715 0.01616 -0.01608 43 4XY 0.00664 -0.00319 -0.03761 0.01206 -0.01489 44 4XZ -0.01701 0.01971 0.00767 0.00608 -0.00700 45 4YZ -0.00852 -0.00545 0.00229 0.00773 -0.00122 46 4 H 1S -0.00004 0.00005 -0.12336 0.21938 -0.00014 47 2S 0.00013 -0.00010 0.10959 -0.14275 -0.00009 48 5 H 1S 0.14052 0.10091 0.01245 0.08952 -0.01470 49 2S 0.38786 -0.17519 -0.08865 0.20345 -0.29089 50 6 H 1S -0.14070 -0.10092 0.01237 0.08965 0.01464 51 2S -0.38838 0.17530 -0.08836 0.20436 0.29069 52 7 H 1S -0.00005 0.00007 -0.23681 0.00105 -0.00028 53 2S -0.00009 0.00011 -0.23367 0.07877 0.00036 54 8 O 1S 0.00285 0.00803 0.01357 -0.00479 0.00539 55 2S -0.07373 0.11228 -0.04397 -0.00413 0.05522 56 2PX 0.02396 -0.14131 -0.19718 0.06807 -0.06892 57 2PY 0.03406 0.08503 0.15271 -0.00107 -0.00218 58 2PZ 0.02836 0.14827 0.09283 -0.02188 0.02086 59 3S 0.21041 -0.64462 -0.49862 0.15803 -0.46559 60 3PX -0.01305 0.16300 0.30110 -0.13346 0.18199 61 3PY 0.06054 -0.12972 -0.18766 -0.01667 -0.11603 62 3PZ -0.02648 -0.03783 0.03218 -0.06066 0.12427 63 4XX -0.03080 0.01855 -0.06100 0.01368 0.01538 64 4YY -0.00649 0.03779 -0.00683 -0.00305 -0.00732 65 4ZZ -0.01122 0.02579 0.01000 -0.01752 0.03414 66 4XY -0.00701 -0.00035 0.01215 0.00897 0.02105 67 4XZ 0.00120 -0.00496 -0.03459 -0.00432 -0.02190 68 4YZ -0.01539 0.00614 0.00545 -0.01984 0.03989 69 9 O 1S -0.00284 -0.00804 0.01358 -0.00479 -0.00538 70 2S 0.07377 -0.11223 -0.04410 -0.00421 -0.05536 71 2PX -0.02410 0.14149 -0.19706 0.06807 0.06872 72 2PY 0.03384 0.08527 -0.15263 0.00101 -0.00230 73 2PZ -0.02824 -0.14830 0.09265 -0.02183 -0.02086 74 3S -0.21098 0.64517 -0.49824 0.15840 0.46554 75 3PX 0.01333 -0.16338 0.30126 -0.13358 -0.18178 76 3PY 0.06064 -0.12987 0.18741 0.01665 -0.11581 77 3PZ 0.02654 0.03771 0.03238 -0.06068 -0.12430 78 4XX 0.03075 -0.01848 -0.06104 0.01366 -0.01536 79 4YY 0.00652 -0.03779 -0.00683 -0.00308 0.00719 80 4ZZ 0.01124 -0.02580 0.00998 -0.01753 -0.03411 81 4XY -0.00705 -0.00035 -0.01208 -0.00896 0.02103 82 4XZ -0.00125 0.00499 -0.03458 -0.00433 0.02195 83 4YZ -0.01541 0.00612 -0.00543 0.01985 0.03990 84 10 C 1S -0.04794 -0.01719 0.00213 -0.00040 -0.00887 85 2S 0.12632 -0.06671 -0.05082 -0.08153 -0.02099 86 2PX 0.13505 -0.42320 0.01424 0.13959 0.29239 87 2PY -0.19576 -0.08423 0.03361 0.00032 -0.18702 88 2PZ -0.18978 0.34876 -0.11987 -0.07296 -0.04979 89 3S -0.50285 0.34845 -0.03167 -0.34897 -0.17365 90 3PX -0.29668 0.68392 0.11931 -0.28156 -0.51393 91 3PY 0.44216 -0.31241 0.07535 -0.07525 -0.01063 92 3PZ 0.28089 -0.75020 0.29434 0.35465 0.54356 93 4XX 0.01650 0.01180 0.00415 -0.00199 0.00638 94 4YY -0.04249 -0.01021 -0.00547 -0.01341 -0.02419 95 4ZZ -0.01836 -0.01509 0.00474 -0.00427 -0.00591 96 4XY 0.00515 -0.00651 -0.00814 0.00168 -0.00699 97 4XZ -0.05779 0.00051 -0.02501 -0.01222 -0.00592 98 4YZ 0.00052 -0.00245 0.04822 0.04322 -0.01859 99 11 C 1S 0.04796 0.01718 0.00209 -0.00038 0.00885 100 2S -0.12629 0.06674 -0.05057 -0.08161 0.02109 101 2PX -0.13504 0.42318 0.01471 0.13930 -0.29259 102 2PY -0.19578 -0.08405 -0.03333 -0.00051 -0.18712 103 2PZ 0.18956 -0.34882 -0.12044 -0.07291 0.04965 104 3S 0.50351 -0.34874 -0.03332 -0.34890 0.17235 105 3PX 0.29671 -0.68397 0.11856 -0.28094 0.51448 106 3PY 0.44193 -0.31268 -0.07618 0.07509 -0.00996 107 3PZ -0.28063 0.75011 0.29614 0.35449 -0.54307 108 4XX -0.01646 -0.01181 0.00416 -0.00199 -0.00636 109 4YY 0.04250 0.01023 -0.00548 -0.01334 0.02420 110 4ZZ 0.01836 0.01506 0.00467 -0.00433 0.00584 111 4XY 0.00517 -0.00651 0.00816 -0.00168 -0.00702 112 4XZ 0.05782 -0.00049 -0.02507 -0.01224 0.00590 113 4YZ 0.00052 -0.00243 -0.04822 -0.04322 -0.01861 114 12 C 1S -0.02400 0.01019 0.01285 -0.00824 0.00398 115 2S 0.21589 -0.01260 -0.15076 0.17310 -0.07463 116 2PX -0.08409 0.00023 0.06681 -0.58935 0.27586 117 2PY 0.17547 0.01311 -0.23188 -0.08307 0.13607 118 2PZ 0.20839 0.05978 -0.01395 -0.05897 -0.22704 119 3S -0.94903 0.32833 0.33990 -0.47666 -0.20979 120 3PX 0.18068 0.07934 -0.55892 1.32533 -0.56003 121 3PY -0.63471 0.05458 0.48475 0.30676 -0.41628 122 3PZ 0.05178 -0.42181 0.15763 0.51535 -0.02473 123 4XX 0.00014 -0.00201 -0.01484 -0.02120 -0.01915 124 4YY -0.03203 0.00556 0.02520 0.04982 0.01516 125 4ZZ 0.01361 0.00288 -0.00638 -0.01238 -0.01158 126 4XY 0.01097 0.02181 0.01517 0.00442 0.02595 127 4XZ -0.05937 0.02626 -0.00305 -0.00531 -0.01217 128 4YZ 0.01184 0.02136 -0.00198 0.01398 0.01003 129 13 C 1S 0.01880 0.01042 0.00185 0.02449 0.00058 130 2S -0.30508 -0.11403 -0.05920 -0.09939 -0.01192 131 2PX -0.32436 -0.02071 -0.16780 -0.09205 -0.15489 132 2PY -0.22204 -0.36821 -0.08661 0.30750 -0.06287 133 2PZ -0.23369 0.01296 0.22241 -0.10667 -0.05410 134 3S 1.04878 0.44168 -0.33599 0.94765 0.02337 135 3PX 1.12507 0.10575 0.27809 0.30444 0.56406 136 3PY 0.74495 1.11245 0.20300 -0.71184 0.54340 137 3PZ 0.84623 0.13657 -0.55304 0.31654 0.28052 138 4XX -0.01826 -0.02768 0.02109 0.03599 -0.01820 139 4YY 0.01632 0.03552 -0.02762 0.01590 0.00881 140 4ZZ -0.00352 -0.00768 -0.02027 -0.01858 0.01278 141 4XY -0.00289 -0.00329 0.06716 0.01659 0.00229 142 4XZ -0.01615 -0.01565 -0.03802 0.04069 -0.01619 143 4YZ -0.00438 0.00233 -0.03282 -0.03017 0.00459 144 14 C 1S -0.01880 -0.01040 0.00184 0.02449 -0.00056 145 2S 0.30496 0.11409 -0.05940 -0.09950 0.01192 146 2PX 0.32386 0.02052 -0.16833 -0.09243 0.15469 147 2PY -0.22192 -0.36849 0.08644 -0.30752 -0.06311 148 2PZ 0.23379 -0.01327 0.22210 -0.10675 0.05417 149 3S -1.04947 -0.44115 -0.33528 0.94818 -0.02302 150 3PX -1.12399 -0.10509 0.28017 0.30568 -0.56308 151 3PY 0.74497 1.11308 -0.20311 0.71190 0.54405 152 3PZ -0.84630 -0.13590 -0.55148 0.31724 -0.28086 153 4XX 0.01829 0.02767 0.02098 0.03599 0.01825 154 4YY -0.01640 -0.03548 -0.02759 0.01589 -0.00882 155 4ZZ 0.00351 0.00770 -0.02023 -0.01857 -0.01280 156 4XY -0.00297 -0.00326 -0.06719 -0.01662 0.00225 157 4XZ 0.01607 0.01570 -0.03804 0.04071 0.01622 158 4YZ -0.00432 0.00230 0.03284 0.03015 0.00464 159 15 C 1S 0.02402 -0.01022 0.01282 -0.00824 -0.00400 160 2S -0.21601 0.01288 -0.15057 0.17296 0.07481 161 2PX 0.08399 -0.00037 0.06729 -0.58940 -0.27557 162 2PY 0.17569 0.01294 0.23165 0.08314 0.13599 163 2PZ -0.20789 -0.05998 -0.01379 -0.05910 0.22632 164 3S 0.94904 -0.32887 0.33729 -0.47675 0.21000 165 3PX -0.18131 -0.07877 -0.55983 1.32595 0.55950 166 3PY -0.63422 0.05439 -0.48316 -0.30692 -0.41710 167 3PZ -0.05304 0.42242 0.15744 0.51580 0.02666 168 4XX -0.00013 0.00204 -0.01485 -0.02124 0.01910 169 4YY 0.03199 -0.00563 0.02516 0.04985 -0.01515 170 4ZZ -0.01358 -0.00286 -0.00641 -0.01242 0.01163 171 4XY 0.01094 0.02183 -0.01516 -0.00441 0.02595 172 4XZ 0.05935 -0.02623 -0.00315 -0.00533 0.01224 173 4YZ 0.01184 0.02136 0.00198 -0.01393 0.00996 174 16 H 1S -0.19289 -0.06074 0.03750 0.02388 -0.10151 175 2S 0.10332 0.21489 -0.22884 -0.13314 -0.00970 176 17 H 1S 0.19293 0.06062 0.03729 0.02399 0.10142 177 2S -0.10348 -0.21478 -0.22912 -0.13314 0.00952 178 18 H 1S -0.09463 0.12885 0.06132 0.10120 0.14200 179 2S -0.06770 -0.01365 0.14081 0.04860 -0.17921 180 19 H 1S 0.11336 0.09443 -0.09657 -0.00731 0.15111 181 2S 0.30003 0.23427 -0.06178 0.07217 0.18954 182 20 H 1S -0.11355 -0.09434 -0.09628 -0.00736 -0.15120 183 2S -0.29965 -0.23432 -0.06132 0.07235 -0.18963 184 21 H 1S 0.09458 -0.12895 0.06109 0.10117 -0.14191 185 2S 0.06747 0.01379 0.14036 0.04825 0.17955 186 22 H 1S -0.13458 -0.07032 0.29515 0.21770 -0.00719 187 2S -0.30555 -0.21108 0.01029 -0.11392 -0.27805 188 23 H 1S 0.13501 0.07017 0.29516 0.21757 0.00755 189 2S 0.30557 0.21109 0.00981 -0.11397 0.27807 86 87 88 89 90 V V V V V Eigenvalues -- 0.77438 0.77588 0.80106 0.81627 0.83722 1 1 C 1S -0.03704 0.03276 0.00001 -0.04439 -0.01014 2 2S 0.08949 0.36768 -0.00011 0.18674 0.25895 3 2PX -0.10244 0.13117 -0.00007 0.40377 -0.46596 4 2PY -0.00008 0.00014 -0.00183 0.00000 -0.00047 5 2PZ 0.28270 -0.29072 0.00002 -0.24138 0.61859 6 3S -0.09570 -0.79143 0.00016 -0.18280 -0.41805 7 3PX 0.51363 -0.79409 0.00033 -0.87846 0.94430 8 3PY 0.00009 -0.00023 -0.06148 0.00006 0.00100 9 3PZ -0.51627 0.54581 -0.00002 0.23043 -1.56847 10 4XX -0.04809 0.01621 0.00001 -0.17689 0.04110 11 4YY -0.00668 0.08771 -0.00006 0.08525 0.07739 12 4ZZ 0.00399 -0.00017 0.00004 0.07112 -0.08779 13 4XY -0.00001 0.00002 0.00576 0.00005 0.00005 14 4XZ 0.02927 -0.04691 0.00001 0.00933 -0.03473 15 4YZ 0.00000 0.00004 0.01289 0.00000 0.00005 16 2 C 1S 0.00514 -0.01305 -0.00827 0.01230 0.00484 17 2S 0.07145 0.12221 0.06681 0.16254 0.18828 18 2PX -0.08041 0.00518 0.14321 0.25803 0.23869 19 2PY -0.02455 -0.17923 -0.44397 -0.03620 -0.01281 20 2PZ 0.16064 0.23325 0.09839 0.02057 -0.09610 21 3S 0.03564 0.43366 -0.92744 -0.27431 -0.47537 22 3PX -0.07582 -0.05908 -0.57611 -0.42565 -0.36745 23 3PY 0.01211 0.66592 1.69044 0.04692 -0.04601 24 3PZ -0.12032 -0.35497 -0.04242 -0.16283 0.04428 25 4XX -0.01775 -0.03213 0.01426 -0.00990 0.00424 26 4YY 0.01141 0.04314 -0.07162 0.01533 0.02190 27 4ZZ 0.02124 -0.02044 0.02403 0.02572 -0.01027 28 4XY -0.01165 0.06282 -0.00625 0.03560 0.03148 29 4XZ 0.04540 -0.03645 0.01433 0.02795 -0.02185 30 4YZ -0.04011 0.02976 -0.01866 0.03858 0.04562 31 3 C 1S 0.00513 -0.01301 0.00826 0.01230 0.00451 32 2S 0.07228 0.12243 -0.06702 0.16290 0.19191 33 2PX -0.08006 0.00547 -0.14349 0.25817 0.23812 34 2PY 0.02494 0.17946 -0.44412 0.03604 0.01044 35 2PZ 0.16040 0.23403 -0.09884 0.02014 -0.10473 36 3S 0.03204 0.43036 0.92733 -0.27460 -0.46865 37 3PX -0.07659 -0.06129 0.57662 -0.42570 -0.35997 38 3PY -0.01386 -0.66819 1.69100 -0.04550 0.06734 39 3PZ -0.12031 -0.35887 0.04419 -0.16172 0.07576 40 4XX -0.01769 -0.03222 -0.01428 -0.00992 0.00426 41 4YY 0.01128 0.04312 0.07158 0.01544 0.02257 42 4ZZ 0.02133 -0.02045 -0.02399 0.02570 -0.01004 43 4XY 0.01165 -0.06277 -0.00617 -0.03561 -0.03157 44 4XZ 0.04547 -0.03654 -0.01439 0.02790 -0.02188 45 4YZ 0.04009 -0.02967 -0.01855 -0.03860 -0.04568 46 4 H 1S -0.18387 0.16728 0.00013 0.12888 -0.42563 47 2S 0.36856 -0.25359 -0.00013 -0.42729 1.57423 48 5 H 1S 0.25056 -0.25353 0.16923 -0.06672 -0.13869 49 2S -0.22887 -0.17397 -0.64195 0.03206 0.34614 50 6 H 1S 0.25050 -0.25364 -0.16912 -0.06676 -0.13984 51 2S -0.22906 -0.17605 0.64252 0.03310 0.37004 52 7 H 1S -0.36684 0.26410 0.00006 -0.82235 0.20544 53 2S -0.12019 0.65210 -0.00027 1.32543 -0.97085 54 8 O 1S -0.00195 0.00517 -0.00412 0.00605 0.00179 55 2S -0.08000 0.16108 -0.00736 -0.16454 -0.03535 56 2PX -0.13071 0.11891 0.01509 -0.15482 0.04812 57 2PY -0.08059 0.13577 0.02922 0.11736 0.08005 58 2PZ -0.03106 0.07561 0.00029 -0.04268 -0.06388 59 3S 0.22317 -0.26436 0.00341 0.32502 0.20563 60 3PX 0.02063 0.04589 -0.11005 0.12580 -0.21303 61 3PY 0.10057 0.02829 -0.13120 -0.14159 -0.06122 62 3PZ 0.08938 -0.06047 -0.01636 -0.04951 0.14564 63 4XX -0.00852 0.06763 0.01156 0.02253 0.00469 64 4YY -0.01850 0.03042 -0.03825 -0.09661 -0.04726 65 4ZZ -0.04067 0.05573 0.00347 -0.06828 0.01845 66 4XY -0.00808 0.03407 0.03138 0.03379 0.00175 67 4XZ -0.00216 0.03936 -0.00102 0.02772 0.04166 68 4YZ -0.00469 0.03853 0.00440 -0.02102 0.03136 69 9 O 1S -0.00195 0.00520 0.00411 0.00605 0.00171 70 2S -0.07985 0.16124 0.00748 -0.16458 -0.03661 71 2PX -0.13080 0.11871 -0.01498 -0.15495 0.04742 72 2PY 0.08068 -0.13592 0.02944 -0.11732 -0.08049 73 2PZ -0.03097 0.07547 -0.00028 -0.04267 -0.06196 74 3S 0.22253 -0.26600 -0.00339 0.32505 0.21366 75 3PX 0.02072 0.04666 0.10977 0.12591 -0.21527 76 3PY -0.10052 -0.02782 -0.13135 0.14153 0.05946 77 3PZ 0.08938 -0.06035 0.01626 -0.04937 0.14532 78 4XX -0.00848 0.06761 -0.01151 0.02250 0.00445 79 4YY -0.01851 0.03053 0.03829 -0.09662 -0.04747 80 4ZZ -0.04060 0.05576 -0.00345 -0.06827 0.01785 81 4XY 0.00805 -0.03418 0.03141 -0.03385 -0.00143 82 4XZ -0.00218 0.03927 0.00102 0.02769 0.04171 83 4YZ 0.00466 -0.03860 0.00447 0.02096 -0.03138 84 10 C 1S -0.02442 -0.00733 -0.01744 0.00497 -0.00824 85 2S 0.25976 0.15467 0.02619 -0.09571 0.09894 86 2PX -0.16756 -0.05093 -0.07198 -0.04901 0.01216 87 2PY 0.22487 0.08965 0.22530 0.00267 0.16198 88 2PZ -0.06778 -0.17922 0.03002 0.06301 0.17761 89 3S -0.92523 -1.04349 0.72199 -0.09321 -0.75929 90 3PX 0.23631 0.31813 0.24923 0.04923 -0.01157 91 3PY -0.62321 -0.29810 -0.76148 -0.06159 -0.36461 92 3PZ 0.09774 0.58613 -0.72093 0.00243 -0.09633 93 4XX 0.02886 0.02153 -0.00576 0.00488 0.03064 94 4YY -0.00482 0.00628 0.03661 -0.01366 0.00223 95 4ZZ -0.01557 -0.03184 -0.02466 -0.00331 -0.01738 96 4XY 0.02311 0.02833 0.00236 0.01454 0.01636 97 4XZ -0.00728 0.00818 -0.01954 0.00606 -0.00740 98 4YZ 0.01087 0.07142 -0.00008 0.00714 0.01165 99 11 C 1S -0.02442 -0.00737 0.01745 0.00499 -0.00791 100 2S 0.25967 0.15471 -0.02636 -0.09600 0.09490 101 2PX -0.16733 -0.05062 0.07204 -0.04884 0.01043 102 2PY -0.22468 -0.08918 0.22537 -0.00293 -0.16652 103 2PZ -0.06769 -0.17914 -0.02985 0.06305 0.17667 104 3S -0.92465 -1.04369 -0.72167 -0.09150 -0.74045 105 3PX 0.23559 0.31739 -0.24935 0.04842 -0.00918 106 3PY 0.62340 0.29740 -0.76192 0.06164 0.36811 107 3PZ 0.09749 0.58574 0.72046 0.00162 -0.09821 108 4XX 0.02884 0.02153 0.00576 0.00487 0.03042 109 4YY -0.00481 0.00631 -0.03663 -0.01362 0.00277 110 4ZZ -0.01556 -0.03191 0.02466 -0.00333 -0.01773 111 4XY -0.02313 -0.02835 0.00235 -0.01454 -0.01637 112 4XZ -0.00728 0.00816 0.01955 0.00604 -0.00781 113 4YZ -0.01085 -0.07140 -0.00011 -0.00713 -0.01149 114 12 C 1S 0.01087 -0.00134 -0.01672 -0.00064 0.00635 115 2S 0.09253 -0.08372 0.12668 0.01038 -0.10640 116 2PX -0.02872 0.08268 -0.32182 0.02368 -0.05880 117 2PY 0.22363 -0.17872 0.07887 -0.12088 -0.25133 118 2PZ -0.47236 -0.36187 0.18685 0.04972 -0.05370 119 3S 0.06401 0.68955 -0.48175 -0.06338 0.13685 120 3PX 0.30096 -0.06133 1.31899 0.10461 0.22761 121 3PY -0.46400 0.77957 -0.00456 0.28902 0.44183 122 3PZ 1.01847 1.07901 -0.05837 0.12328 0.46161 123 4XX -0.01677 -0.01440 -0.03166 0.00067 0.00547 124 4YY 0.00613 0.00637 0.03079 0.00929 0.00647 125 4ZZ 0.02841 0.02289 -0.01147 -0.00720 -0.00224 126 4XY 0.00314 -0.00161 0.01625 -0.00783 -0.00082 127 4XZ 0.02535 -0.00065 -0.02041 0.00392 -0.00028 128 4YZ 0.03537 0.03402 0.00247 0.00092 -0.00502 129 13 C 1S 0.01172 0.00947 -0.00097 -0.00946 -0.00579 130 2S 0.12255 -0.00069 0.00294 -0.09011 -0.16215 131 2PX -0.11675 -0.03562 -0.05213 0.14433 0.14228 132 2PY 0.07530 0.10695 0.24760 0.03177 0.04669 133 2PZ -0.01790 0.06470 -0.38566 -0.05165 -0.05157 134 3S 0.16441 0.15777 -0.06967 0.44580 0.68064 135 3PX 0.52436 0.12161 0.43119 -0.35683 -0.34105 136 3PY -0.06046 -0.28396 -1.12823 -0.28550 -0.37932 137 3PZ 0.18261 -0.27335 1.28853 0.05035 -0.02818 138 4XX 0.00891 -0.00256 0.05174 -0.01196 -0.00910 139 4YY 0.01115 0.00943 -0.02222 0.01219 0.00568 140 4ZZ 0.02029 0.00251 -0.02574 -0.01602 -0.01831 141 4XY -0.03922 0.02409 0.00039 0.00087 0.02332 142 4XZ 0.01475 -0.00074 0.00194 0.02258 0.02913 143 4YZ -0.02344 -0.00568 -0.01030 0.02474 0.02081 144 14 C 1S 0.01171 0.00945 0.00096 -0.00945 -0.00564 145 2S 0.12275 -0.00043 -0.00284 -0.09020 -0.16536 146 2PX -0.11658 -0.03563 0.05234 0.14381 0.13511 147 2PY -0.07493 -0.10658 0.24751 -0.03200 -0.05110 148 2PZ -0.01781 0.06491 0.38547 -0.05102 -0.04496 149 3S 0.16340 0.15708 0.06963 0.44576 0.68664 150 3PX 0.52352 0.12143 -0.43199 -0.35512 -0.31440 151 3PY 0.05909 0.28205 -1.12756 0.28659 0.40182 152 3PZ 0.18205 -0.27438 -1.28856 0.04832 -0.04115 153 4XX 0.00893 -0.00266 -0.05175 -0.01194 -0.00904 154 4YY 0.01113 0.00951 0.02225 0.01218 0.00516 155 4ZZ 0.02030 0.00253 0.02573 -0.01605 -0.01817 156 4XY 0.03920 -0.02408 0.00046 -0.00085 -0.02326 157 4XZ 0.01472 -0.00077 -0.00197 0.02256 0.02920 158 4YZ 0.02344 0.00568 -0.01027 -0.02476 -0.02104 159 15 C 1S 0.01089 -0.00133 0.01672 -0.00065 0.00618 160 2S 0.09211 -0.08376 -0.12666 0.01035 -0.10583 161 2PX -0.02828 0.08336 0.32182 0.02374 -0.06183 162 2PY -0.22329 0.17905 0.07888 0.12080 0.25006 163 2PZ -0.47264 -0.36180 -0.18659 0.04959 -0.05374 164 3S 0.06593 0.69081 0.48140 -0.06243 0.13105 165 3PX 0.29956 -0.06386 -1.31898 0.10443 0.24235 166 3PY 0.46278 -0.78059 -0.00406 -0.28964 -0.44250 167 3PZ 1.01859 1.07820 0.05795 0.12470 0.47626 168 4XX -0.01680 -0.01432 0.03169 0.00061 0.00469 169 4YY 0.00617 0.00636 -0.03083 0.00935 0.00718 170 4ZZ 0.02840 0.02287 0.01147 -0.00720 -0.00244 171 4XY -0.00318 0.00161 0.01621 0.00782 0.00091 172 4XZ 0.02535 -0.00063 0.02042 0.00393 -0.00074 173 4YZ -0.03537 -0.03405 0.00244 -0.00091 0.00490 174 16 H 1S -0.12632 0.09878 -0.01169 0.07978 -0.05211 175 2S 0.21764 -0.27724 0.47048 -0.04746 0.24673 176 17 H 1S -0.12638 0.09863 0.01168 0.07980 -0.05127 177 2S 0.21798 -0.27694 -0.47049 -0.04713 0.24574 178 18 H 1S 0.12336 0.02003 0.00240 -0.02879 -0.05699 179 2S -0.25535 0.34013 -0.11417 0.16137 0.23074 180 19 H 1S 0.11191 0.06567 -0.19483 -0.06246 -0.06654 181 2S 0.13524 -0.17685 0.55905 -0.11338 -0.19882 182 20 H 1S 0.11196 0.06580 0.19461 -0.06243 -0.06410 183 2S 0.13527 -0.17706 -0.55880 -0.11464 -0.21405 184 21 H 1S 0.12354 0.01995 -0.00252 -0.02875 -0.05634 185 2S -0.25522 0.34049 0.11404 0.16141 0.22833 186 22 H 1S 0.04098 0.10048 -0.19405 -0.16072 -0.10042 187 2S 0.26943 -0.00732 0.37473 -0.21341 -0.27680 188 23 H 1S 0.04099 0.10064 0.19399 -0.16071 -0.10035 189 2S 0.26942 -0.00795 -0.37492 -0.21430 -0.28738 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 -0.00013 0.00078 0.00002 -0.00009 0.01800 2 2S 0.00245 0.00949 -0.00020 0.00102 -0.36020 3 2PX -0.00430 -0.02525 -0.00028 0.00071 -0.21032 4 2PY 0.03565 0.00000 -0.00055 0.00987 0.00008 5 2PZ 0.00596 0.05731 0.00117 0.00017 -0.02391 6 3S -0.00385 -0.00717 0.00066 -0.00271 0.92918 7 3PX 0.00899 0.15116 0.00351 -0.00198 0.52708 8 3PY -0.07797 0.00283 -0.08863 0.01767 0.00009 9 3PZ -0.01539 -0.12956 -0.00229 0.00041 -0.19112 10 4XX 0.00029 -0.00342 -0.00009 0.00006 -0.01122 11 4YY 0.00075 0.00187 -0.00004 0.00009 -0.02428 12 4ZZ -0.00079 0.00563 0.00019 -0.00022 0.03775 13 4XY -0.00515 0.00066 -0.02084 -0.01017 -0.00004 14 4XZ -0.00032 -0.00045 0.00002 0.00001 -0.01086 15 4YZ 0.00280 -0.00008 0.00265 -0.00426 -0.00004 16 2 C 1S -0.01909 -0.01157 -0.00733 0.00006 -0.01133 17 2S 0.19872 0.15485 -0.02619 0.00301 0.22593 18 2PX -0.02626 -0.14634 0.01668 -0.05386 0.00857 19 2PY 0.12288 0.07412 0.07085 0.32453 0.20941 20 2PZ -0.46088 -0.04044 -0.03068 -0.15130 -0.30923 21 3S 0.30898 -0.22543 -0.09143 0.50038 -0.76109 22 3PX 0.37823 0.09918 -0.01497 0.28001 0.08668 23 3PY -1.04257 -0.18293 0.33624 -0.98840 -0.56723 24 3PZ 1.69502 0.09486 0.16167 0.44803 0.60230 25 4XX 0.00574 -0.03120 0.02914 0.01746 0.02263 26 4YY 0.02951 0.00925 -0.00175 0.04166 -0.00466 27 4ZZ 0.01123 0.02314 -0.03575 -0.02398 0.01426 28 4XY 0.00683 -0.00061 0.00804 0.00855 0.02308 29 4XZ 0.00109 -0.00497 -0.00887 -0.01981 -0.01192 30 4YZ 0.00603 0.02680 0.00673 0.02057 0.05366 31 3 C 1S 0.01919 -0.01204 0.00658 0.00005 -0.01134 32 2S -0.19460 0.15353 0.03536 -0.00448 0.22589 33 2PX 0.03098 -0.14500 -0.02652 0.05409 0.00880 34 2PY 0.12250 -0.07820 0.06607 0.32596 -0.20672 35 2PZ 0.45856 -0.04286 0.02856 0.15392 -0.30842 36 3S -0.31928 -0.23241 0.07883 -0.49496 -0.76393 37 3PX -0.38617 0.09794 0.02230 -0.28128 0.08582 38 3PY -1.03911 0.16073 0.34658 -0.99223 0.56030 39 3PZ -1.69419 0.10694 -0.15532 -0.45343 0.60043 40 4XX -0.00574 -0.02931 -0.03099 -0.01754 0.02249 41 4YY -0.02908 0.00914 0.00227 -0.04163 -0.00487 42 4ZZ -0.01131 0.02084 0.03710 0.02388 0.01439 43 4XY 0.00625 0.00009 0.00820 0.00874 -0.02302 44 4XZ -0.00145 -0.00550 0.00865 0.02001 -0.01179 45 4YZ 0.00507 -0.02716 0.00516 0.02091 -0.05351 46 4 H 1S -0.00402 -0.00767 -0.00009 -0.00136 0.29739 47 2S 0.01512 0.08116 0.00095 0.00146 -0.31486 48 5 H 1S -0.07891 -0.05097 -0.18446 -0.22376 -0.19783 49 2S 1.26529 0.19516 0.05923 0.71527 0.90891 50 6 H 1S 0.07628 -0.06252 0.18130 0.22530 -0.19604 51 2S -1.25800 0.19970 -0.04812 -0.72221 0.90435 52 7 H 1S 0.00142 -0.03267 -0.00103 -0.00024 0.08994 53 2S -0.00895 -0.08878 -0.00197 0.00197 -0.63597 54 8 O 1S -0.00502 -0.00053 -0.00248 -0.00058 0.00502 55 2S -0.05865 0.01676 0.05061 -0.06270 -0.02256 56 2PX -0.03265 0.00539 0.02760 0.02000 0.01096 57 2PY 0.01823 -0.00317 -0.04716 0.00265 0.08208 58 2PZ 0.09748 -0.01004 -0.07362 -0.05334 0.06941 59 3S 0.42595 -0.02057 -0.01370 0.18743 -0.07578 60 3PX -0.13659 -0.04156 -0.10051 -0.02504 -0.04431 61 3PY 0.09422 -0.01690 0.02586 0.07417 -0.23054 62 3PZ -0.01726 0.00823 0.02500 0.06636 -0.09491 63 4XX -0.00826 0.01853 0.03742 -0.01621 0.00347 64 4YY -0.01198 -0.00519 0.01449 0.00164 -0.01629 65 4ZZ -0.02834 0.00211 -0.00534 -0.03174 -0.00915 66 4XY -0.01908 0.00484 -0.00254 -0.01810 -0.00031 67 4XZ 0.00354 -0.00575 -0.00992 -0.01714 -0.00687 68 4YZ -0.00364 0.00524 -0.00900 -0.00910 -0.01103 69 9 O 1S 0.00505 -0.00069 0.00245 0.00055 0.00501 70 2S 0.05770 0.01985 -0.04955 0.06252 -0.02210 71 2PX 0.03336 0.00706 -0.02736 -0.02022 0.01077 72 2PY 0.01672 0.00615 -0.04678 0.00305 -0.08212 73 2PZ -0.09884 -0.01455 0.07284 0.05264 0.06983 74 3S -0.42113 -0.02101 0.01182 -0.18650 -0.07664 75 3PX 0.13244 -0.04796 0.09834 0.02549 -0.04425 76 3PY 0.09546 0.01522 0.02686 0.07281 0.23105 77 3PZ 0.02006 0.00986 -0.02463 -0.06547 -0.09537 78 4XX 0.00836 0.02085 -0.03632 0.01605 0.00358 79 4YY 0.01095 -0.00431 -0.01470 -0.00163 -0.01632 80 4ZZ 0.02855 0.00175 0.00540 0.03172 -0.00891 81 4XY -0.01911 -0.00470 -0.00276 -0.01805 0.00019 82 4XZ -0.00276 -0.00639 0.00943 0.01719 -0.00670 83 4YZ -0.00421 -0.00467 -0.00927 -0.00922 0.01096 84 10 C 1S 0.01834 0.01244 0.00923 -0.02072 0.01622 85 2S -0.19408 -0.10553 0.14317 0.21017 0.06560 86 2PX -0.12894 -0.05147 -0.30638 0.19629 -0.23088 87 2PY 0.16735 -0.05870 -0.50659 0.14702 -0.01938 88 2PZ -0.07443 -0.04194 -0.26242 0.41445 -0.19997 89 3S 0.75976 0.13188 -1.90847 0.16154 -0.54772 90 3PX 0.30214 0.15312 1.42685 -0.63043 0.33902 91 3PY 0.04329 -0.01312 1.99329 -0.86475 -0.20251 92 3PZ 0.08174 0.13952 1.54323 -1.24350 0.56973 93 4XX -0.00892 0.01108 0.01603 0.01435 -0.02950 94 4YY 0.01815 -0.01042 -0.07120 0.04326 0.00014 95 4ZZ -0.01482 -0.00271 0.02288 -0.00795 0.04113 96 4XY -0.00029 0.02333 -0.00833 -0.01919 0.03553 97 4XZ -0.01848 0.02953 0.01038 -0.03289 -0.01098 98 4YZ -0.00762 0.01842 -0.00540 -0.04389 0.06139 99 11 C 1S -0.01848 0.01301 -0.00840 0.02060 0.01639 100 2S 0.19558 -0.09622 -0.15007 -0.21073 0.06354 101 2PX 0.12937 -0.07107 0.30273 -0.19434 -0.23219 102 2PY 0.16420 0.09055 -0.50144 0.14723 0.02015 103 2PZ 0.07819 -0.05879 0.25856 -0.41273 -0.20292 104 3S -0.77280 0.00924 1.91691 -0.15631 -0.54591 105 3PX -0.30301 0.24480 -1.41441 0.62727 0.34288 106 3PY 0.05035 -0.11345 1.98946 -0.86739 0.19802 107 3PZ -0.08453 0.23915 -1.53040 1.23796 0.57789 108 4XX 0.00951 0.01207 -0.01538 -0.01413 -0.02968 109 4YY -0.01815 -0.01486 0.07041 -0.04323 -0.00005 110 4ZZ 0.01453 -0.00135 -0.02299 0.00761 0.04114 111 4XY -0.00064 -0.02278 -0.00966 -0.01896 -0.03568 112 4XZ 0.01835 0.03003 -0.00843 0.03299 -0.01075 113 4YZ -0.00780 -0.01804 -0.00639 -0.04342 -0.06178 114 12 C 1S -0.00841 -0.01031 0.01120 0.02341 0.00754 115 2S 0.02599 -0.05852 -0.00167 -0.26375 -0.00092 116 2PX -0.18933 0.14278 -0.21637 0.00090 -0.01674 117 2PY 0.09058 0.08036 0.30143 0.24731 -0.03534 118 2PZ -0.01995 -0.06959 -0.12356 -0.06670 -0.11069 119 3S -0.45989 0.42997 -1.26433 0.78707 0.48865 120 3PX 0.93396 -0.15947 1.19451 0.15285 0.13881 121 3PY -0.11405 -0.04562 -1.40361 -0.26290 0.05574 122 3PZ 0.75686 0.08488 0.03718 0.07303 0.56165 123 4XX -0.03807 -0.01224 0.01539 -0.05266 0.03642 124 4YY 0.03437 -0.01111 -0.00105 0.08048 -0.01404 125 4ZZ -0.01420 0.01082 -0.04107 -0.04448 0.00537 126 4XY -0.00653 0.00584 -0.03094 -0.00684 0.03776 127 4XZ -0.02550 0.00202 -0.00296 -0.00678 0.03323 128 4YZ 0.00587 -0.00143 -0.00348 0.04491 0.02191 129 13 C 1S 0.00839 -0.00515 0.00698 -0.00110 -0.01045 130 2S -0.17447 0.13321 -0.03620 -0.06486 0.47043 131 2PX -0.36012 0.31619 0.08436 0.19184 -0.20166 132 2PY 0.23929 -0.05846 0.11688 0.12015 -0.15952 133 2PZ 0.30704 -0.49486 -0.24709 -0.20201 -0.01219 134 3S 0.38780 -0.36752 0.70089 0.01293 -0.80223 135 3PX 1.36481 -0.44028 0.00080 -0.48391 0.43469 136 3PY -1.23784 0.17393 -0.62861 -0.37798 0.24023 137 3PZ -0.50023 0.70144 1.23290 0.81936 0.10202 138 4XX 0.00019 0.06016 -0.01893 0.00375 -0.02247 139 4YY -0.03038 0.01431 -0.01436 -0.01417 0.07230 140 4ZZ 0.01515 -0.06172 0.05405 -0.00314 0.02025 141 4XY -0.00338 0.05326 0.00387 0.01998 -0.07840 142 4XZ 0.01065 -0.03026 0.05911 -0.00554 0.00503 143 4YZ 0.01227 -0.10468 0.00177 0.00692 -0.02514 144 14 C 1S -0.00852 -0.00469 -0.00726 0.00118 -0.01045 145 2S 0.17125 0.13027 0.04473 0.06111 0.47091 146 2PX 0.36357 0.32058 -0.06410 -0.19014 -0.20291 147 2PY 0.23829 0.05050 0.12033 0.11895 0.16069 148 2PZ -0.30873 -0.50889 0.21513 0.20207 -0.01092 149 3S -0.37410 -0.32076 -0.72444 -0.00635 -0.80321 150 3PX -1.37272 -0.43768 -0.02882 0.48041 0.43756 151 3PY -1.22958 -0.13245 -0.63912 -0.37628 -0.24378 152 3PZ 0.50074 0.77746 -1.18572 -0.81988 0.09610 153 4XX -0.00029 0.05875 0.02281 -0.00353 -0.02239 154 4YY 0.03050 0.01334 0.01514 0.01354 0.07233 155 4ZZ -0.01561 -0.05806 -0.05786 0.00299 0.02022 156 4XY -0.00390 -0.05346 0.00046 0.01935 0.07864 157 4XZ -0.01007 -0.02632 -0.06098 0.00553 0.00502 158 4YZ 0.01208 0.10434 0.00854 0.00674 0.02525 159 15 C 1S 0.00853 -0.00955 -0.01185 -0.02345 0.00733 160 2S -0.02774 -0.05885 -0.00159 0.26399 0.00145 161 2PX 0.18799 0.12831 0.22528 -0.00080 -0.01661 162 2PY 0.09502 -0.10017 0.29474 0.24665 0.03816 163 2PZ 0.01945 -0.07702 0.11957 0.06785 -0.11005 164 3S 0.46062 0.34742 1.28741 -0.79176 0.48269 165 3PX -0.92870 -0.08178 -1.20390 -0.15376 0.13679 166 3PY -0.12047 0.13739 -1.39576 -0.26125 -0.06082 167 3PZ -0.74932 0.08666 -0.03546 -0.07832 0.56080 168 4XX 0.03819 -0.01130 -0.01621 0.05236 0.03681 169 4YY -0.03422 -0.01104 0.00038 -0.08035 -0.01469 170 4ZZ 0.01409 0.00807 0.04167 0.04446 0.00582 171 4XY -0.00655 -0.00382 -0.03116 -0.00655 -0.03791 172 4XZ 0.02551 0.00174 0.00300 0.00653 0.03325 173 4YZ 0.00593 0.00166 -0.00340 0.04500 -0.02159 174 16 H 1S 0.06122 0.12111 0.16128 -0.32215 0.24596 175 2S -0.22041 -0.26692 -1.40343 1.28487 -0.45241 176 17 H 1S -0.06207 0.13116 -0.15331 0.32028 0.24841 177 2S 0.22549 -0.35630 1.38310 -1.28124 -0.46118 178 18 H 1S 0.05353 -0.01793 0.20680 0.28635 -0.06118 179 2S -0.18652 -0.06604 -0.78563 -0.71046 0.06067 180 19 H 1S 0.14466 -0.44975 0.09138 0.00079 -0.04810 181 2S -0.75075 1.03373 0.27111 0.42319 0.26616 182 20 H 1S -0.14688 -0.44269 -0.11964 -0.00042 -0.04832 183 2S 0.74867 1.04746 -0.20419 -0.42512 0.26364 184 21 H 1S -0.05457 -0.00430 -0.20711 -0.28554 -0.06394 185 2S 0.19030 -0.11791 0.77868 0.70917 0.06823 186 22 H 1S 0.02055 0.36200 0.14896 -0.08345 -0.33131 187 2S -0.52364 -0.77404 0.20833 0.61809 0.74049 188 23 H 1S -0.02206 0.37083 -0.12487 0.08621 -0.33091 189 2S 0.51680 -0.76017 -0.25739 -0.62407 0.73620 96 97 98 99 100 V V V V V Eigenvalues -- 0.88049 0.88423 0.89239 0.89325 0.90782 1 1 C 1S 0.02894 0.00002 -0.00023 -0.01619 0.01093 2 2S 0.27513 0.00038 -0.01165 -0.69114 -0.30470 3 2PX -0.00550 0.00008 -0.00366 -0.22637 -0.02852 4 2PY 0.00003 0.00331 0.02108 -0.00024 0.00009 5 2PZ -0.03932 -0.00004 -0.00167 -0.08493 -0.20106 6 3S -0.70090 -0.00093 0.02843 1.68098 0.88264 7 3PX 0.45254 0.00014 0.00296 0.20400 -0.33180 8 3PY -0.00021 -0.03777 -0.08777 0.00125 -0.00001 9 3PZ 0.18272 0.00028 -0.00044 -0.04524 0.20833 10 4XX -0.04000 -0.00003 0.00014 0.00697 0.01206 11 4YY -0.02070 0.00000 -0.00078 -0.04848 0.01971 12 4ZZ 0.12036 0.00009 -0.00075 -0.04693 -0.01469 13 4XY 0.00000 -0.00145 -0.00506 0.00008 0.00003 14 4XZ 0.05856 0.00006 -0.00021 -0.01013 -0.04254 15 4YZ -0.00007 0.00582 0.00142 -0.00002 0.00001 16 2 C 1S -0.00484 -0.00382 -0.00746 0.01195 -0.00970 17 2S -0.35371 -0.19138 0.11143 -0.33097 0.26456 18 2PX 0.00364 -0.02933 -0.01863 0.15027 -0.04526 19 2PY -0.13773 -0.09166 0.13292 -0.22492 0.13360 20 2PZ -0.08708 0.18207 -0.31023 0.27685 -0.08995 21 3S 0.55611 0.42271 0.23132 0.89101 -0.46038 22 3PX -0.08345 -0.03795 0.45978 -0.37682 0.13753 23 3PY 0.28715 0.41929 -0.86890 0.53670 -0.34082 24 3PZ -0.01807 -0.56064 1.15267 -0.59254 0.32793 25 4XX -0.06702 -0.00540 0.02741 -0.03019 0.01118 26 4YY -0.00583 -0.01546 0.02772 -0.00910 0.00539 27 4ZZ -0.00094 -0.01071 -0.01159 0.00502 0.02355 28 4XY -0.04329 -0.00079 0.00430 -0.04334 0.06226 29 4XZ -0.05014 -0.01096 -0.00529 0.07134 0.01966 30 4YZ 0.00570 -0.00288 0.01620 -0.04056 0.04001 31 3 C 1S -0.00484 0.00382 0.00781 0.01173 -0.00973 32 2S -0.35438 0.19072 -0.12122 -0.32673 0.26559 33 2PX 0.00379 0.02931 0.02344 0.14981 -0.04553 34 2PY 0.13792 -0.09123 0.13934 0.22003 -0.13427 35 2PZ -0.08691 -0.18208 0.31839 0.26670 -0.09138 36 3S 0.55739 -0.42168 -0.20436 0.89564 -0.46154 37 3PX -0.08413 0.03813 -0.47155 -0.36281 0.13942 38 3PY -0.28743 0.41821 -0.88327 -0.50829 0.34383 39 3PZ -0.01887 0.56056 -1.17003 -0.55575 0.33242 40 4XX -0.06704 0.00535 -0.02830 -0.02920 0.01125 41 4YY -0.00586 0.01545 -0.02800 -0.00826 0.00560 42 4ZZ -0.00100 0.01065 0.01179 0.00465 0.02347 43 4XY 0.04336 -0.00069 0.00553 0.04314 -0.06232 44 4XZ -0.05019 0.01084 0.00769 0.07114 0.01955 45 4YZ -0.00569 -0.00290 0.01734 0.03996 -0.04014 46 4 H 1S 0.38614 0.00021 0.00016 -0.01293 0.15924 47 2S -0.30909 -0.00020 -0.00575 -0.30849 -0.45553 48 5 H 1S 0.01424 0.01565 -0.17073 0.24753 -0.18147 49 2S -0.30108 -0.61917 1.03628 -1.03601 0.61872 50 6 H 1S 0.01420 -0.01570 0.17791 0.24151 -0.18258 51 2S -0.30187 0.61851 -1.06659 -1.00174 0.62359 52 7 H 1S -0.16546 -0.00017 0.00410 0.24091 0.18266 53 2S 0.20883 0.00046 -0.01266 -0.76735 -0.15175 54 8 O 1S -0.01300 0.00101 -0.00468 -0.00357 0.01199 55 2S 0.12899 0.00317 0.00498 -0.21787 -0.06970 56 2PX 0.16600 0.07144 -0.02302 0.02486 -0.07956 57 2PY -0.13225 0.01929 0.00261 0.16172 0.24082 58 2PZ 0.15150 -0.08644 0.03679 -0.16713 -0.01338 59 3S 0.05236 -0.02036 0.25380 0.26348 -0.17525 60 3PX -0.22844 -0.06298 -0.10617 -0.10898 0.17277 61 3PY 0.36149 -0.05450 0.07743 -0.15937 -0.46449 62 3PZ -0.12330 0.02322 -0.02353 0.15045 -0.04818 63 4XX 0.04311 0.01019 0.00604 -0.07754 -0.01060 64 4YY 0.07696 0.00074 0.01306 -0.05512 -0.04994 65 4ZZ -0.00423 -0.00586 -0.01762 -0.08969 -0.01244 66 4XY 0.04487 0.00836 -0.02272 -0.03812 -0.01333 67 4XZ -0.02637 0.00614 0.00521 -0.02369 0.00819 68 4YZ -0.01062 -0.00982 -0.00242 -0.02176 0.01615 69 9 O 1S -0.01299 -0.00103 0.00459 -0.00371 0.01198 70 2S 0.12906 -0.00291 -0.01223 -0.21756 -0.06978 71 2PX 0.16602 -0.07118 0.02366 0.02404 -0.07986 72 2PY 0.13206 0.01952 -0.00320 -0.16155 -0.24082 73 2PZ 0.15151 0.08672 -0.04201 -0.16614 -0.01340 74 3S 0.05218 0.02042 -0.24565 0.27093 -0.17440 75 3PX -0.22843 0.06261 0.10314 -0.11202 0.17289 76 3PY -0.36120 -0.05517 0.08375 0.15674 0.46426 77 3PZ -0.12341 -0.02343 0.02803 0.15007 -0.04786 78 4XX 0.04310 -0.01013 -0.00860 -0.07726 -0.01060 79 4YY 0.07701 -0.00059 -0.01493 -0.05470 -0.04989 80 4ZZ -0.00421 0.00588 0.01466 -0.09018 -0.01256 81 4XY -0.04483 0.00828 -0.02143 0.03886 0.01339 82 4XZ -0.02637 -0.00615 -0.00599 -0.02354 0.00817 83 4YZ 0.01071 -0.00979 -0.00178 0.02185 -0.01618 84 10 C 1S -0.01189 -0.00905 0.01015 0.00213 -0.00895 85 2S 0.06863 0.09192 -0.15480 -0.13675 0.26747 86 2PX -0.02386 0.15483 -0.00478 0.03840 0.23966 87 2PY 0.29226 -0.23993 -0.12622 0.02634 0.15025 88 2PZ 0.24861 0.44771 0.09623 -0.11251 0.29276 89 3S -0.97170 0.39970 0.88855 -0.22106 -0.55886 90 3PX -0.15942 -0.59869 -0.25038 -0.05110 -0.55192 91 3PY -1.00688 1.34530 0.62389 -0.41225 -0.50010 92 3PZ -0.60256 -2.31636 -0.75629 0.13133 -0.84931 93 4XX 0.04161 0.02103 -0.01394 -0.01198 0.00665 94 4YY -0.03326 -0.02564 -0.02300 -0.04362 0.00240 95 4ZZ 0.00885 0.04137 0.04463 0.02086 0.03235 96 4XY 0.02359 -0.01276 -0.00084 0.06372 -0.03013 97 4XZ -0.01717 0.02639 0.01499 0.03928 -0.02854 98 4YZ -0.00872 -0.02429 0.00609 0.03995 -0.04546 99 11 C 1S -0.01190 0.00903 -0.01011 0.00245 -0.00892 100 2S 0.06843 -0.09189 0.15106 -0.14142 0.26698 101 2PX -0.02376 -0.15521 0.00678 0.03812 0.23960 102 2PY -0.29267 -0.23991 -0.12750 -0.02202 -0.15003 103 2PZ 0.24877 -0.44771 -0.09889 -0.10934 0.29279 104 3S -0.96927 -0.40102 -0.89670 -0.19382 -0.55668 105 3PX -0.16028 0.59984 0.24671 -0.05903 -0.55241 106 3PY 1.00787 1.34456 0.63837 0.39026 0.49890 107 3PZ -0.60468 2.31712 0.75710 0.10678 -0.85003 108 4XX 0.04160 -0.02098 0.01353 -0.01240 0.00661 109 4YY -0.03323 0.02566 0.02154 -0.04429 0.00227 110 4ZZ 0.00888 -0.04145 -0.04376 0.02223 0.03251 111 4XY -0.02361 -0.01274 -0.00284 -0.06370 0.03015 112 4XZ -0.01717 -0.02642 -0.01387 0.03972 -0.02844 113 4YZ 0.00868 -0.02426 0.00500 -0.04017 0.04544 114 12 C 1S 0.01704 0.00919 -0.01973 0.00792 0.01148 115 2S -0.37085 0.11254 0.26559 -0.06688 -0.03728 116 2PX -0.08649 -0.21909 0.02601 -0.01501 0.06077 117 2PY 0.11644 -0.19678 -0.47437 0.09789 0.37184 118 2PZ -0.00391 -0.24516 -0.23665 0.00009 -0.00981 119 3S 0.53405 0.76095 -0.32947 0.06663 -0.00313 120 3PX 0.33184 1.05471 0.52752 0.38563 0.01975 121 3PY -0.87923 0.81744 1.42393 -0.32809 -0.99280 122 3PZ 0.52212 1.75261 1.00585 0.49067 -0.00526 123 4XX 0.03018 0.02016 0.01034 0.01640 -0.01614 124 4YY -0.02657 0.00072 -0.06443 0.01184 0.04399 125 4ZZ -0.04045 0.02208 0.07674 -0.04097 -0.04959 126 4XY 0.00545 0.01368 0.03425 -0.01690 -0.01396 127 4XZ -0.00374 0.03088 0.00369 0.01021 0.01669 128 4YZ 0.01138 0.07117 0.01952 0.03802 -0.00908 129 13 C 1S -0.01787 -0.00442 0.00481 -0.02064 0.00055 130 2S -0.07306 0.19786 -0.07522 -0.12428 0.04596 131 2PX -0.01439 -0.36602 0.10864 0.03262 0.04945 132 2PY -0.07375 0.13699 0.07672 0.01777 0.06095 133 2PZ 0.04662 0.13369 -0.37742 0.02586 0.12217 134 3S 0.52951 -0.35559 -0.06365 0.78752 0.23748 135 3PX 0.22072 1.35618 -0.05735 0.06712 0.11492 136 3PY -0.04008 -1.12461 -0.74294 -0.29932 -0.06172 137 3PZ -0.06190 -0.10078 1.19402 0.03923 -0.23444 138 4XX -0.02365 -0.02714 0.02194 -0.02770 0.00028 139 4YY 0.01299 0.00001 -0.00705 0.01680 0.00504 140 4ZZ -0.00649 0.05026 -0.02706 -0.02010 0.00727 141 4XY 0.01759 -0.03298 -0.01646 0.00645 0.03103 142 4XZ 0.01523 0.03449 -0.03739 0.02899 0.03282 143 4YZ -0.05422 -0.00746 -0.03185 -0.03549 -0.01480 144 14 C 1S -0.01787 0.00441 -0.00550 -0.02047 0.00058 145 2S -0.07270 -0.19816 0.07187 -0.12659 0.04515 146 2PX -0.01510 0.36614 -0.10829 0.03624 0.05011 147 2PY 0.07353 0.13680 0.07614 -0.02027 -0.06142 148 2PZ 0.04669 -0.13344 0.37904 0.01358 0.12096 149 3S 0.52807 0.35628 0.08900 0.78527 0.23861 150 3PX 0.22335 -1.35705 0.06147 0.06512 0.11427 151 3PY 0.04152 -1.12349 -0.73287 0.32290 0.06383 152 3PZ -0.06204 0.09979 -1.19383 0.07748 -0.23036 153 4XX -0.02368 0.02706 -0.02295 -0.02689 0.00032 154 4YY 0.01299 0.00002 0.00772 0.01655 0.00501 155 4ZZ -0.00643 -0.05027 0.02651 -0.02101 0.00715 156 4XY -0.01750 -0.03301 -0.01662 -0.00591 -0.03102 157 4XZ 0.01526 -0.03450 0.03846 0.02779 0.03263 158 4YZ 0.05424 -0.00746 -0.03065 0.03650 0.01486 159 15 C 1S 0.01699 -0.00918 0.02004 0.00728 0.01143 160 2S -0.36989 -0.11309 -0.26760 -0.05840 -0.03677 161 2PX -0.08664 0.21889 -0.02666 -0.01411 0.06084 162 2PY -0.11563 -0.19658 -0.47889 -0.08304 -0.37066 163 2PZ -0.00415 0.24504 0.23634 -0.00768 -0.01072 164 3S 0.53304 -0.75979 0.33052 0.05704 -0.00454 165 3PX 0.33275 -1.05393 -0.51384 0.40218 0.02119 166 3PY 0.87620 0.81798 1.43926 0.28281 0.98951 167 3PZ 0.52452 -1.75161 -0.98881 0.52368 -0.00213 168 4XX 0.03024 -0.02011 -0.00973 0.01667 -0.01615 169 4YY -0.02661 -0.00088 0.06489 0.00980 0.04381 170 4ZZ -0.04038 -0.02201 -0.07825 -0.03850 -0.04938 171 4XY -0.00550 0.01369 0.03484 0.01577 0.01379 172 4XZ -0.00368 -0.03091 -0.00321 0.01039 0.01669 173 4YZ -0.01146 0.07117 0.01839 -0.03856 0.00913 174 16 H 1S -0.02530 -0.11078 0.02323 0.31570 -0.16529 175 2S 0.81909 0.78173 -0.02276 -0.24760 1.04616 176 17 H 1S -0.02533 0.11068 -0.01341 0.31636 -0.16519 177 2S 0.82032 -0.78140 0.01848 -0.24834 1.04560 178 18 H 1S -0.00076 -0.03637 -0.28682 0.05955 0.35227 179 2S -0.65093 0.44673 1.28815 -0.29196 -0.92858 180 19 H 1S -0.25430 0.14900 -0.06771 -0.22219 -0.04656 181 2S 0.05687 -0.40310 0.73732 0.04493 -0.18623 182 20 H 1S -0.25421 -0.14900 0.06037 -0.22468 -0.04658 183 2S 0.05651 0.40257 -0.73647 0.06896 -0.18391 184 21 H 1S -0.00146 0.03603 0.28987 0.05028 0.35160 185 2S -0.64858 -0.44623 -1.30074 -0.25107 -0.92538 186 22 H 1S -0.12431 0.26353 -0.20244 -0.17062 0.06480 187 2S 0.08419 -0.89383 0.63965 -0.06381 0.02670 188 23 H 1S -0.12411 -0.26373 0.19616 -0.17724 0.06366 189 2S 0.08259 0.89380 -0.63893 -0.04276 0.02989 101 102 103 104 105 V V V V V Eigenvalues -- 0.93822 0.94482 0.95440 0.96256 0.98251 1 1 C 1S 0.00436 -0.00424 -0.00001 -0.00001 -0.00001 2 2S -0.69648 -0.33898 -0.00055 -0.00032 -0.00022 3 2PX -0.22437 -0.22060 -0.00034 -0.00021 -0.00013 4 2PY 0.00013 0.00000 0.03644 -0.08635 0.05065 5 2PZ -0.26260 0.05997 0.00006 -0.00005 -0.00003 6 3S 1.84293 0.89323 0.00147 0.00087 0.00056 7 3PX 0.32318 0.69936 0.00110 0.00035 0.00008 8 3PY -0.00018 0.00011 -0.07579 0.14580 -0.13039 9 3PZ 0.46425 -0.30172 -0.00033 -0.00021 -0.00016 10 4XX -0.02791 -0.05086 -0.00007 -0.00005 -0.00001 11 4YY -0.07929 -0.04009 -0.00006 -0.00006 0.00002 12 4ZZ 0.05414 0.04790 0.00007 0.00006 -0.00007 13 4XY -0.00002 0.00000 -0.01009 0.01946 0.06349 14 4XZ 0.00329 0.00587 0.00002 -0.00002 -0.00006 15 4YZ -0.00007 -0.00006 -0.02230 0.07131 -0.07645 16 2 C 1S -0.00240 -0.00691 -0.01187 0.01350 0.00831 17 2S -0.13416 0.00219 0.02178 0.03063 0.53147 18 2PX 0.06516 0.06584 0.02325 -0.08641 0.00618 19 2PY 0.01964 0.05568 0.08718 0.03888 -0.02258 20 2PZ 0.03505 -0.11098 -0.19350 0.02896 -0.16392 21 3S 0.26219 -0.32065 0.36655 -0.16602 -1.24271 22 3PX -0.14480 -0.19667 -0.05462 0.67225 0.06358 23 3PY -0.01804 -0.25583 -0.61193 -0.16664 0.03401 24 3PZ -0.04315 0.17379 0.82541 -0.02536 1.04037 25 4XX 0.00515 -0.02067 0.00682 -0.00866 0.02468 26 4YY -0.02322 -0.00895 0.01148 0.00753 0.01054 27 4ZZ 0.01495 0.01093 -0.00622 0.01791 0.04730 28 4XY -0.00493 -0.03827 0.01024 -0.00345 -0.00209 29 4XZ 0.02061 -0.00433 -0.00189 -0.01721 0.06634 30 4YZ -0.03624 0.07708 0.00973 -0.01480 -0.00922 31 3 C 1S -0.00239 -0.00692 0.01185 -0.01348 -0.00828 32 2S -0.13408 0.00172 -0.02217 -0.03046 -0.53130 33 2PX 0.06522 0.06575 -0.02292 0.08668 -0.00603 34 2PY -0.01948 -0.05587 0.08703 0.03879 -0.02256 35 2PZ 0.03518 -0.11111 0.19334 -0.02884 0.16421 36 3S 0.26172 -0.31781 -0.36625 0.16505 1.24320 37 3PX -0.14479 -0.19507 0.05335 -0.67249 -0.06393 38 3PY 0.01743 0.25798 -0.61110 -0.16595 0.03447 39 3PZ -0.04325 0.17537 -0.82563 0.02489 -1.04080 40 4XX 0.00513 -0.02069 -0.00687 0.00864 -0.02471 41 4YY -0.02330 -0.00880 -0.01154 -0.00753 -0.01051 42 4ZZ 0.01504 0.01084 0.00623 -0.01784 -0.04724 43 4XY 0.00490 0.03827 0.01037 -0.00348 -0.00213 44 4XZ 0.02068 -0.00434 0.00188 0.01721 -0.06626 45 4YZ 0.03625 -0.07706 0.00960 -0.01489 -0.00905 46 4 H 1S 0.44527 0.19954 0.00035 0.00014 0.00006 47 2S -1.19542 -0.22455 -0.00052 -0.00020 -0.00013 48 5 H 1S 0.07712 -0.15230 -0.13112 0.16659 0.12175 49 2S -0.19848 0.47877 0.80037 0.03995 0.68324 50 6 H 1S 0.07747 -0.15192 0.13097 -0.16657 -0.12129 51 2S -0.19899 0.47969 -0.80003 -0.03977 -0.68431 52 7 H 1S 0.14853 -0.05378 -0.00009 0.00003 0.00008 53 2S -0.63793 -0.61282 -0.00095 -0.00046 -0.00031 54 8 O 1S -0.00184 -0.00266 -0.00302 -0.00043 -0.00813 55 2S -0.06452 -0.01885 0.04499 -0.22338 -0.00334 56 2PX -0.06759 0.05515 0.00943 -0.09061 0.26141 57 2PY 0.08934 -0.03335 -0.07328 0.22664 -0.07367 58 2PZ 0.06419 -0.00878 -0.00359 0.15980 -0.19121 59 3S 0.03684 0.11067 0.03233 0.54393 0.08913 60 3PX 0.03519 -0.19369 -0.10284 0.11636 -0.45985 61 3PY -0.15840 0.02873 0.15141 -0.28479 0.14653 62 3PZ -0.11699 -0.00101 0.05824 -0.24515 0.29099 63 4XX -0.03435 0.02928 0.01271 -0.06204 -0.04513 64 4YY 0.00284 -0.00891 0.00873 -0.03622 -0.03138 65 4ZZ -0.04961 -0.03110 0.01891 -0.10225 0.06398 66 4XY -0.02908 0.00589 -0.01339 0.00921 0.01634 67 4XZ -0.01336 -0.01549 -0.00039 0.00329 -0.00604 68 4YZ -0.03062 -0.02535 -0.00360 -0.00053 0.01320 69 9 O 1S -0.00184 -0.00267 0.00301 0.00043 0.00814 70 2S -0.06456 -0.01896 -0.04505 0.22331 0.00335 71 2PX -0.06758 0.05511 -0.00931 0.09060 -0.26167 72 2PY -0.08940 0.03323 -0.07309 0.22660 -0.07381 73 2PZ 0.06417 -0.00852 0.00367 -0.15990 0.19081 74 3S 0.03693 0.11160 -0.03181 -0.54369 -0.08914 75 3PX 0.03510 -0.19400 0.10231 -0.11656 0.46013 76 3PY 0.15853 -0.02877 0.15106 -0.28468 0.14666 77 3PZ -0.11699 -0.00143 -0.05836 0.24525 -0.29046 78 4XX -0.03435 0.02925 -0.01266 0.06210 0.04520 79 4YY 0.00275 -0.00894 -0.00871 0.03615 0.03130 80 4ZZ -0.04957 -0.03113 -0.01902 0.10220 -0.06396 81 4XY 0.02908 -0.00588 -0.01339 0.00921 0.01637 82 4XZ -0.01332 -0.01545 0.00033 -0.00326 0.00608 83 4YZ 0.03066 0.02539 -0.00352 -0.00054 0.01327 84 10 C 1S -0.00510 -0.00183 0.00273 0.00027 0.01522 85 2S 0.35195 -0.19298 0.03493 -0.37547 0.54270 86 2PX -0.05269 -0.20306 -0.00939 0.06571 -0.04425 87 2PY 0.19718 -0.05516 0.16655 -0.22045 -0.20657 88 2PZ 0.09626 -0.18659 -0.06962 0.06701 0.15889 89 3S -0.81744 0.32698 -0.09024 0.90598 -2.26156 90 3PX 0.09629 0.30966 0.16498 -0.52317 -0.37616 91 3PY -0.33921 -0.01094 -0.93371 2.06118 1.79890 92 3PZ -0.15700 0.28580 0.55436 -1.06893 -1.17788 93 4XX 0.02570 -0.00431 0.00210 -0.01421 0.02766 94 4YY 0.03800 -0.02855 0.02277 -0.03731 -0.01573 95 4ZZ -0.02066 0.00901 -0.00559 0.00428 0.06550 96 4XY -0.01794 0.00170 -0.00532 0.00279 0.02677 97 4XZ -0.01520 0.00300 -0.01977 0.01738 0.03917 98 4YZ -0.05517 0.03657 0.00756 -0.01173 0.02538 99 11 C 1S -0.00511 -0.00183 -0.00274 -0.00027 -0.01522 100 2S 0.35206 -0.19350 -0.03530 0.37535 -0.54266 101 2PX -0.05266 -0.20293 0.00879 -0.06599 0.04419 102 2PY -0.19724 0.05507 0.16657 -0.22043 -0.20642 103 2PZ 0.09619 -0.18656 0.06926 -0.06740 -0.15907 104 3S -0.81762 0.32884 0.09092 -0.90600 2.26189 105 3PX 0.09612 0.30930 -0.16432 0.52405 0.37678 106 3PY 0.33903 0.01081 -0.93327 2.06079 1.79780 107 3PZ -0.15717 0.28566 -0.55420 1.07050 1.17901 108 4XX 0.02569 -0.00434 -0.00208 0.01417 -0.02770 109 4YY 0.03794 -0.02849 -0.02282 0.03728 0.01571 110 4ZZ -0.02058 0.00895 0.00557 -0.00424 -0.06545 111 4XY 0.01796 -0.00168 -0.00536 0.00278 0.02684 112 4XZ -0.01521 0.00294 0.01978 -0.01737 -0.03916 113 4YZ 0.05522 -0.03656 0.00750 -0.01176 0.02545 114 12 C 1S 0.00169 -0.00524 -0.00407 0.01509 -0.01754 115 2S 0.27537 -0.40054 -0.00964 -0.23398 -0.36172 116 2PX 0.03303 0.01995 0.01741 -0.04274 0.01386 117 2PY -0.31196 0.24018 -0.02054 0.23472 0.10556 118 2PZ -0.10930 -0.03229 0.13738 -0.24507 0.09281 119 3S -0.60372 1.12894 -0.35006 1.77730 1.88552 120 3PX -0.07768 -0.17423 -0.08452 0.39418 -0.08151 121 3PY 0.35776 -0.50774 0.02335 -0.59573 -0.25748 122 3PZ 0.19159 -0.00554 -0.90464 1.91960 0.21681 123 4XX 0.01048 -0.01837 0.02616 -0.06116 -0.00315 124 4YY -0.04856 -0.01217 -0.01853 0.01132 -0.08251 125 4ZZ 0.08518 -0.02141 -0.01814 0.06065 0.04202 126 4XY 0.02748 0.00855 -0.03518 0.03292 0.03328 127 4XZ 0.00718 -0.03072 0.01332 0.04197 -0.00787 128 4YZ -0.00592 0.01042 0.00734 -0.02364 -0.03156 129 13 C 1S 0.00606 0.00741 -0.02600 -0.01224 -0.00450 130 2S -0.24894 -0.46381 0.70370 0.20160 -0.08941 131 2PX 0.11810 0.32347 -0.24319 -0.03177 -0.00113 132 2PY -0.02279 0.15276 -0.25707 -0.01393 -0.08119 133 2PZ -0.16765 0.16617 -0.23734 -0.04014 0.08387 134 3S 0.39014 0.87921 -1.80176 0.13189 0.34301 135 3PX -0.21721 -0.55394 0.12891 0.54326 -0.15951 136 3PY 0.01272 -0.06040 0.70921 -0.26902 0.63132 137 3PZ 0.31433 -0.21996 0.67311 -0.29104 -0.56369 138 4XX 0.01660 -0.01526 -0.00523 0.10397 0.03497 139 4YY -0.04173 -0.08283 0.04948 0.01224 0.00339 140 4ZZ -0.00655 0.02574 0.01919 -0.09058 -0.04944 141 4XY -0.02254 0.00634 -0.01981 0.00762 0.00188 142 4XZ -0.03725 -0.04965 0.05627 0.01611 -0.02917 143 4YZ 0.00942 0.04373 -0.00603 -0.02838 -0.00923 144 14 C 1S 0.00603 0.00734 0.02601 0.01224 0.00450 145 2S -0.24847 -0.46211 -0.70474 -0.20277 0.08971 146 2PX 0.11793 0.32294 0.24357 0.03224 0.00101 147 2PY 0.02297 -0.15254 -0.25748 -0.01419 -0.08112 148 2PZ -0.16751 0.16571 0.23759 0.04021 -0.08419 149 3S 0.38926 0.87584 1.80360 -0.12897 -0.34376 150 3PX -0.21723 -0.55344 -0.12938 -0.54412 0.15994 151 3PY -0.01302 0.06036 0.70943 -0.26829 0.63096 152 3PZ 0.31358 -0.21946 -0.67322 0.29134 0.56466 153 4XX 0.01665 -0.01517 0.00521 -0.10398 -0.03493 154 4YY -0.04172 -0.08270 -0.04965 -0.01239 -0.00335 155 4ZZ -0.00658 0.02567 -0.01916 0.09055 0.04940 156 4XY 0.02249 -0.00635 -0.01979 0.00770 0.00190 157 4XZ -0.03718 -0.04950 -0.05641 -0.01623 0.02915 158 4YZ -0.00940 -0.04370 -0.00607 -0.02849 -0.00928 159 15 C 1S 0.00171 -0.00520 0.00408 -0.01510 0.01754 160 2S 0.27503 -0.40081 0.00907 0.23362 0.36186 161 2PX 0.03301 0.01986 -0.01742 0.04258 -0.01389 162 2PY 0.31183 -0.24055 -0.02069 0.23437 0.10555 163 2PZ -0.10898 -0.03260 -0.13750 0.24521 -0.09275 164 3S -0.60248 1.13027 0.35146 -1.77633 -1.88596 165 3PX -0.07773 -0.17388 0.08372 -0.39281 0.08182 166 3PY -0.35754 0.50863 0.02376 -0.59382 -0.25752 167 3PZ 0.19140 -0.00429 0.90493 -1.92008 -0.21732 168 4XX 0.01045 -0.01837 -0.02617 0.06116 0.00311 169 4YY -0.04854 -0.01210 0.01846 -0.01131 0.08255 170 4ZZ 0.08518 -0.02143 0.01817 -0.06071 -0.04205 171 4XY -0.02744 -0.00843 -0.03517 0.03285 0.03329 172 4XZ 0.00715 -0.03066 -0.01340 -0.04195 0.00792 173 4YZ 0.00583 -0.01042 0.00731 -0.02362 -0.03147 174 16 H 1S -0.25374 0.12789 -0.05871 0.11437 0.20470 175 2S 0.63301 -0.43088 0.08079 -0.34752 0.27955 176 17 H 1S -0.25380 0.12777 0.05892 -0.11418 -0.20482 177 2S 0.63327 -0.43091 -0.08170 0.34704 -0.27967 178 18 H 1S -0.34792 0.03941 0.00355 0.05266 -0.13379 179 2S 0.73900 -0.59517 0.02277 -0.62226 -0.15334 180 19 H 1S 0.07736 0.39877 -0.37473 -0.45685 -0.16593 181 2S 0.09157 -0.72393 1.18097 0.35947 -0.00273 182 20 H 1S 0.07696 0.39749 0.37549 0.45737 0.16578 183 2S 0.09166 -0.72174 -1.18224 -0.36028 0.00373 184 21 H 1S -0.34771 0.03972 -0.00377 -0.05276 0.13393 185 2S 0.73838 -0.59637 -0.02347 0.62175 0.15335 186 22 H 1S 0.12230 0.23197 0.51771 -0.05347 -0.06755 187 2S -0.41015 -0.67318 -0.94045 -0.05625 0.05175 188 23 H 1S 0.12278 0.23321 -0.51732 0.05377 0.06752 189 2S -0.41099 -0.67503 0.93912 0.05491 -0.05166 106 107 108 109 110 V V V V V Eigenvalues -- 1.02986 1.06446 1.08626 1.12205 1.14491 1 1 C 1S 0.00000 -0.01185 -0.00005 0.01935 -0.00004 2 2S 0.00001 -0.32669 -0.00117 0.36377 -0.00062 3 2PX -0.00007 -0.31178 -0.00073 0.09811 -0.00007 4 2PY -0.22574 0.00022 -0.04175 -0.00012 0.05801 5 2PZ -0.00024 -0.09606 -0.00002 0.02534 0.00005 6 3S 0.00001 1.10273 0.00357 -0.47565 0.00194 7 3PX -0.00005 0.41287 0.00132 -0.39832 -0.00012 8 3PY 0.96714 -0.00024 -0.18368 0.00040 -0.11354 9 3PZ 0.00075 0.19939 -0.00006 0.26281 0.00015 10 4XX -0.00002 -0.09004 -0.00016 0.16410 0.00002 11 4YY -0.00001 0.00849 0.00000 0.00531 0.00003 12 4ZZ 0.00002 0.01748 -0.00004 -0.04561 -0.00012 13 4XY 0.02863 -0.00020 0.14351 -0.00009 0.01807 14 4XZ -0.00003 -0.06470 -0.00008 0.15221 0.00004 15 4YZ 0.01159 0.00012 -0.07353 -0.00001 -0.05211 16 2 C 1S 0.00070 0.02249 -0.00828 -0.01567 0.00621 17 2S 0.32269 0.13297 -0.47961 -0.22795 -0.43562 18 2PX -0.09678 0.08380 0.06492 0.09944 0.22101 19 2PY -0.09500 -0.15248 -0.00877 0.04320 0.22085 20 2PZ -0.04286 0.13518 -0.12245 -0.06155 0.05942 21 3S -2.43949 -0.05597 1.65482 -0.17016 1.37211 22 3PX -0.65899 0.01722 0.15800 -0.50691 -0.95779 23 3PY 1.47541 0.29539 -0.71659 -0.33419 -1.04386 24 3PZ -0.75282 -0.29410 0.81128 0.04869 -1.00941 25 4XX -0.00399 0.04355 -0.07105 -0.02264 0.01184 26 4YY -0.01667 0.03625 0.00029 -0.02624 -0.00717 27 4ZZ -0.03139 -0.05179 0.03164 -0.02174 -0.02378 28 4XY 0.01083 0.03893 -0.01542 -0.01108 -0.01041 29 4XZ -0.08333 -0.03634 -0.00795 0.00523 -0.02227 30 4YZ 0.04214 -0.01396 0.00001 -0.10964 0.06573 31 3 C 1S -0.00065 0.02245 0.00833 -0.01568 -0.00621 32 2S -0.32239 0.13161 0.48031 -0.22854 0.43563 33 2PX 0.09675 0.08400 -0.06476 0.09960 -0.22072 34 2PY -0.09486 0.15243 -0.00834 -0.04356 0.22117 35 2PZ 0.04309 0.13498 0.12275 -0.06124 -0.05906 36 3S 2.43950 -0.05115 -1.65521 -0.16629 -1.37266 37 3PX 0.65958 0.01674 -0.15860 -0.50710 0.95610 38 3PY 1.47407 -0.29325 -0.71716 0.33718 -1.04544 39 3PZ 0.75355 -0.29241 -0.81271 0.04729 1.00749 40 4XX 0.00413 0.04335 0.07101 -0.02256 -0.01195 41 4YY 0.01667 0.03625 -0.00007 -0.02639 0.00720 42 4ZZ 0.03135 -0.05170 -0.03180 -0.02164 0.02372 43 4XY 0.01087 -0.03883 -0.01576 0.01114 -0.01037 44 4XZ 0.08337 -0.03645 0.00784 0.00531 0.02239 45 4YZ 0.04203 0.01396 0.00010 0.10955 0.06574 46 4 H 1S 0.00011 0.20107 0.00027 -0.20665 -0.00026 47 2S -0.00042 -0.66421 -0.00125 0.26703 -0.00031 48 5 H 1S -0.40466 0.09859 0.23406 0.03103 -0.30275 49 2S -0.05376 -0.30843 0.05650 -0.00573 -0.11450 50 6 H 1S 0.40476 0.09893 -0.23410 0.03068 0.30248 51 2S 0.05350 -0.30815 -0.05730 -0.00587 0.11403 52 7 H 1S 0.00016 0.13563 0.00007 0.03397 -0.00003 53 2S 0.00013 -0.54779 -0.00171 0.33249 -0.00040 54 8 O 1S 0.00022 0.00269 0.00781 -0.01434 0.01536 55 2S -0.41908 0.11231 0.05988 -0.29615 0.19434 56 2PX -0.16319 -0.12244 0.26099 0.05347 0.08116 57 2PY 0.26646 -0.00128 0.27664 0.14965 -0.14818 58 2PZ -0.21753 0.07389 -0.29896 0.42936 -0.02364 59 3S 0.53300 -0.17445 0.09786 0.85165 -0.93273 60 3PX 0.59068 0.06739 -0.52122 -0.16836 0.08775 61 3PY -0.55096 0.06794 -0.38466 -0.21712 0.22720 62 3PZ 0.48043 -0.06577 0.37467 -0.82404 0.08638 63 4XX -0.15612 0.04716 -0.06745 -0.16044 0.04098 64 4YY -0.08215 -0.01594 0.08963 0.00280 0.06845 65 4ZZ -0.15188 0.06547 0.04729 -0.10315 0.08345 66 4XY -0.02774 0.02876 -0.02370 -0.05209 -0.01225 67 4XZ -0.04899 0.02528 0.10543 -0.01884 -0.01200 68 4YZ 0.00031 -0.01056 -0.00828 0.05563 0.03158 69 9 O 1S -0.00022 0.00270 -0.00779 -0.01432 -0.01538 70 2S 0.41913 0.11197 -0.05934 -0.29579 -0.19471 71 2PX 0.16321 -0.12157 -0.26117 0.05366 -0.08107 72 2PY 0.26613 0.00030 0.27689 -0.14968 -0.14804 73 2PZ 0.21750 0.07277 0.29992 0.42950 0.02436 74 3S -0.53313 -0.17336 -0.09887 0.85031 0.93369 75 3PX -0.59069 0.06594 0.52079 -0.16857 -0.08849 76 3PY -0.55032 -0.06654 -0.38531 0.21717 0.22701 77 3PZ -0.48041 -0.06430 -0.37597 -0.82441 -0.08784 78 4XX 0.15609 0.04676 0.06774 -0.16027 -0.04108 79 4YY 0.08217 -0.01581 -0.08972 0.00291 -0.06863 80 4ZZ 0.15192 0.06547 -0.04699 -0.10309 -0.08346 81 4XY -0.02784 -0.02870 -0.02382 0.05215 -0.01222 82 4XZ 0.04901 0.02551 -0.10539 -0.01885 0.01199 83 4YZ 0.00029 0.01047 -0.00832 -0.05562 0.03149 84 10 C 1S 0.00101 -0.01521 -0.00763 0.01065 -0.00870 85 2S 0.34294 -0.29228 -0.38510 0.16138 -0.09671 86 2PX -0.06521 -0.22451 -0.12600 -0.06798 0.01392 87 2PY -0.01500 -0.15183 0.05952 -0.09238 0.01964 88 2PZ -0.03337 -0.01530 -0.06962 -0.10476 -0.00470 89 3S -1.68143 0.87088 1.76504 -0.22392 0.52613 90 3PX 0.32705 0.58334 0.17892 0.08624 -0.58677 91 3PY -0.30281 0.83931 -0.93700 0.14125 -0.41057 92 3PZ 0.46319 0.46398 0.27915 0.32188 -0.96734 93 4XX 0.03701 0.02388 -0.00633 -0.03451 0.03776 94 4YY 0.00625 0.01317 0.00552 0.03827 0.00041 95 4ZZ -0.01616 -0.07589 -0.02606 0.01256 -0.04045 96 4XY 0.01614 -0.07662 -0.00655 -0.01023 0.03109 97 4XZ 0.02511 0.00667 -0.03837 -0.00115 0.04362 98 4YZ 0.02213 0.00252 -0.01327 0.00631 0.03497 99 11 C 1S -0.00102 -0.01520 0.00754 0.01064 0.00867 100 2S -0.34281 -0.29222 0.38262 0.16152 0.09559 101 2PX 0.06524 -0.22496 0.12525 -0.06804 -0.01389 102 2PY -0.01510 0.15186 0.05999 0.09256 0.01956 103 2PZ 0.03359 -0.01544 0.06976 -0.10493 0.00506 104 3S 1.67994 0.87187 -1.75769 -0.22189 -0.52520 105 3PX -0.32683 0.58386 -0.17775 0.08614 0.58639 106 3PY -0.30237 -0.83776 -0.94011 -0.14006 -0.41067 107 3PZ -0.46282 0.46415 -0.27999 0.32208 0.96611 108 4XX -0.03696 0.02394 0.00653 -0.03454 -0.03770 109 4YY -0.00624 0.01316 -0.00568 0.03828 -0.00062 110 4ZZ 0.01613 -0.07588 0.02571 0.01260 0.04045 111 4XY 0.01624 0.07660 -0.00644 0.01024 0.03115 112 4XZ -0.02505 0.00663 0.03840 -0.00110 -0.04352 113 4YZ 0.02204 -0.00248 -0.01314 -0.00625 0.03490 114 12 C 1S 0.00422 -0.01002 -0.00832 0.01475 -0.00168 115 2S 0.26876 -0.51539 0.10269 0.08398 0.44433 116 2PX 0.02057 -0.05238 0.18040 -0.06083 0.10825 117 2PY -0.02651 0.00244 -0.04232 0.11701 0.18266 118 2PZ 0.20244 0.07225 -0.07811 -0.03518 0.01093 119 3S -1.12787 1.06622 -0.11209 -0.28252 0.01766 120 3PX -0.43698 -0.27740 -0.14887 0.36211 -0.51901 121 3PY -0.24784 0.75563 0.55038 -0.07187 0.06308 122 3PZ -1.05697 -0.51633 -0.02312 0.31423 0.21335 123 4XX 0.02093 -0.12461 -0.04517 -0.05027 -0.06767 124 4YY 0.00369 0.05942 0.05668 0.02798 0.07893 125 4ZZ -0.01158 0.00327 -0.00446 0.02963 0.03230 126 4XY 0.02419 -0.03176 -0.01843 0.01759 0.05548 127 4XZ 0.02005 -0.03363 -0.00117 0.02942 0.08758 128 4YZ -0.01698 -0.03211 0.01532 -0.01587 -0.04234 129 13 C 1S 0.00385 -0.00175 0.00083 -0.01471 0.03221 130 2S 0.04075 0.15365 0.02920 -0.26189 0.41106 131 2PX -0.06152 -0.10790 -0.00023 0.15188 -0.19242 132 2PY -0.06645 -0.00465 0.01549 0.06553 0.02233 133 2PZ 0.06091 -0.18420 -0.06396 -0.13103 0.02705 134 3S -0.17396 -0.91831 -0.44958 0.99828 -1.61911 135 3PX 0.09385 -0.28061 -0.10541 -0.26545 1.05688 136 3PY 0.60583 0.04182 -0.34189 -0.34579 -0.13346 137 3PZ -0.15097 0.13477 0.14060 0.44037 -0.35736 138 4XX 0.00795 0.04077 -0.01063 0.02893 0.10092 139 4YY 0.00755 0.03135 -0.00325 -0.01415 0.01001 140 4ZZ -0.00213 -0.06201 0.00601 -0.05735 -0.05481 141 4XY -0.00822 0.03762 0.01068 -0.06940 -0.00796 142 4XZ -0.00876 0.03755 0.00193 -0.00142 -0.02435 143 4YZ 0.00285 0.10560 0.01341 0.05415 -0.00801 144 14 C 1S -0.00386 -0.00174 -0.00086 -0.01468 -0.03227 145 2S -0.04012 0.15390 -0.02943 -0.26165 -0.41174 146 2PX 0.06120 -0.10808 -0.00017 0.15158 0.19243 147 2PY -0.06637 0.00485 0.01545 -0.06557 0.02214 148 2PZ -0.06102 -0.18436 0.06377 -0.13106 -0.02669 149 3S 0.17222 -0.92058 0.44892 0.99588 1.62314 150 3PX -0.09344 -0.28059 0.10502 -0.26436 -1.05635 151 3PY 0.60586 -0.04107 -0.34176 0.34773 -0.13146 152 3PZ 0.15063 0.13468 -0.14067 0.43953 0.35682 153 4XX -0.00794 0.04076 0.01071 0.02912 -0.10087 154 4YY -0.00744 0.03143 0.00323 -0.01422 -0.01006 155 4ZZ 0.00209 -0.06209 -0.00615 -0.05744 0.05471 156 4XY -0.00838 -0.03766 0.01060 0.06931 -0.00786 157 4XZ 0.00887 0.03748 -0.00174 -0.00145 0.02454 158 4YZ 0.00277 -0.10567 0.01318 -0.05418 -0.00816 159 15 C 1S -0.00425 -0.01007 0.00833 0.01477 0.00173 160 2S -0.26979 -0.51501 -0.10274 0.08424 -0.44350 161 2PX -0.02047 -0.05173 -0.18054 -0.06081 -0.10834 162 2PY -0.02630 -0.00228 -0.04227 -0.11659 0.18274 163 2PZ -0.20256 0.07221 0.07848 -0.03538 -0.01084 164 3S 1.13092 1.06552 0.10923 -0.28390 -0.02139 165 3PX 0.43647 -0.27845 0.14778 0.36129 0.52067 166 3PY -0.24987 -0.75725 0.54909 0.06884 0.06332 167 3PZ 1.05767 -0.51779 0.02076 0.31524 -0.21164 168 4XX -0.02103 -0.12474 0.04492 -0.05044 0.06761 169 4YY -0.00360 0.05956 -0.05646 0.02821 -0.07872 170 4ZZ 0.01153 0.00326 0.00441 0.02961 -0.03239 171 4XY 0.02427 0.03189 -0.01822 -0.01759 0.05570 172 4XZ -0.02013 -0.03363 0.00112 0.02941 -0.08752 173 4YZ -0.01693 0.03221 0.01530 0.01595 -0.04230 174 16 H 1S 0.07716 -0.35785 -0.03944 0.02817 0.35178 175 2S 0.03933 -0.48413 -0.15458 -0.23298 0.29529 176 17 H 1S -0.07752 -0.35768 0.03846 0.02828 -0.35159 177 2S -0.03911 -0.48426 0.15290 -0.23310 -0.29512 178 18 H 1S -0.01502 0.31486 0.13620 0.17061 0.07250 179 2S 0.16737 -0.17738 0.11836 -0.15869 -0.03558 180 19 H 1S 0.01330 -0.11896 0.02133 -0.02264 -0.03452 181 2S 0.07328 0.36445 0.03191 0.04944 0.32183 182 20 H 1S -0.01371 -0.11908 -0.02169 -0.02292 0.03404 183 2S -0.07290 0.36483 -0.03175 0.04929 -0.32295 184 21 H 1S 0.01540 0.31543 -0.13539 0.17147 -0.07220 185 2S -0.16775 -0.17680 -0.11827 -0.15777 0.03578 186 22 H 1S -0.04237 -0.14626 0.02370 -0.11298 -0.35628 187 2S -0.23018 0.06418 0.08203 -0.41821 -0.50263 188 23 H 1S 0.04211 -0.14628 -0.02415 -0.11322 0.35583 189 2S 0.23085 0.06402 -0.08173 -0.41850 0.50269 111 112 113 114 115 V V V V V Eigenvalues -- 1.14719 1.19660 1.22471 1.23177 1.24550 1 1 C 1S 0.05063 0.04542 0.00011 -0.00688 0.03631 2 2S 0.87591 0.75343 0.00183 -0.08829 0.59766 3 2PX 0.11699 -0.34463 -0.00055 0.09723 0.00351 4 2PY 0.00002 0.00006 0.00675 0.00005 0.00010 5 2PZ -0.02277 0.02052 0.00018 -0.08707 -0.07393 6 3S -2.31940 -1.17817 -0.00235 -0.36527 -1.78685 7 3PX -0.08694 0.64146 0.00168 -0.54284 -0.05129 8 3PY -0.00048 0.00079 -0.26572 -0.00069 0.00024 9 3PZ -0.13241 -0.47380 -0.00135 0.59905 0.40864 10 4XX 0.05532 -0.03908 0.00007 0.03668 0.01965 11 4YY -0.00190 0.12107 -0.00010 0.04945 0.02428 12 4ZZ 0.07544 0.04282 0.00043 -0.15488 -0.00899 13 4XY 0.00014 -0.00010 0.05948 0.00026 -0.00002 14 4XZ 0.05651 -0.00237 0.00062 -0.19155 -0.07756 15 4YZ -0.00020 0.00004 0.00238 0.00006 -0.00005 16 2 C 1S 0.00536 -0.01710 -0.00144 -0.00501 0.02018 17 2S -0.23087 -0.28813 0.11190 -0.48884 0.43012 18 2PX 0.05677 0.12077 -0.08494 0.21183 -0.16289 19 2PY 0.05461 0.03630 0.05722 -0.07062 0.09089 20 2PZ -0.07351 0.10665 0.11473 -0.00847 0.00455 21 3S 0.16619 0.68997 0.79287 1.20753 -0.74608 22 3PX 0.35018 0.17793 0.64229 -0.21452 0.61068 23 3PY -0.31227 -0.21047 -0.70158 0.42755 -0.38329 24 3PZ 0.20840 0.14083 -0.15525 0.11806 0.20811 25 4XX 0.05303 -0.12056 0.00885 0.04164 0.12073 26 4YY -0.05772 -0.04270 0.01397 -0.06663 0.00159 27 4ZZ 0.03357 0.11824 0.01406 0.02956 -0.04884 28 4XY -0.07112 0.15511 -0.02543 0.04492 0.06112 29 4XZ -0.01688 -0.03250 0.05198 -0.03971 -0.04167 30 4YZ 0.00687 -0.04101 0.03411 0.04271 -0.08090 31 3 C 1S 0.00535 -0.01710 0.00146 -0.00501 0.02013 32 2S -0.22957 -0.28744 -0.10946 -0.48969 0.42999 33 2PX 0.05611 0.12058 0.08408 0.21229 -0.16332 34 2PY -0.05419 -0.03654 0.05665 0.07083 -0.09085 35 2PZ -0.07323 0.10688 -0.11440 -0.00909 0.00449 36 3S 0.16304 0.68989 -0.79992 1.20519 -0.74321 37 3PX 0.35254 0.17893 -0.64092 -0.21705 0.61336 38 3PY 0.30951 0.21058 -0.69741 -0.43071 0.38374 39 3PZ 0.20889 0.14089 0.15436 0.11981 0.20995 40 4XX 0.05318 -0.12068 -0.00907 0.04160 0.12065 41 4YY -0.05772 -0.04271 -0.01380 -0.06662 0.00150 42 4ZZ 0.03354 0.11843 -0.01401 0.02944 -0.04863 43 4XY 0.07106 -0.15498 -0.02518 -0.04507 -0.06111 44 4XZ -0.01679 -0.03236 -0.05182 -0.04005 -0.04161 45 4YZ -0.00688 0.04081 0.03448 -0.04261 0.08094 46 4 H 1S 0.16671 0.22325 0.00060 -0.12538 0.12341 47 2S 0.51407 0.49388 0.00077 -0.09544 0.08425 48 5 H 1S 0.16729 0.25399 0.02057 -0.01632 0.11037 49 2S 0.07254 -0.29661 0.10975 -0.38343 0.47211 50 6 H 1S 0.16745 0.25416 -0.01978 -0.01622 0.11057 51 2S 0.07259 -0.29633 -0.10762 -0.38371 0.47277 52 7 H 1S 0.05302 0.12199 -0.00003 0.16479 0.20633 53 2S 0.61148 -0.21993 -0.00028 0.23965 0.34922 54 8 O 1S -0.00412 0.01611 -0.00643 0.01210 -0.00473 55 2S -0.04495 0.24890 -0.15165 0.18101 0.06242 56 2PX 0.02142 -0.03520 0.11394 -0.34379 -0.23184 57 2PY 0.18090 0.22604 -0.00373 -0.16827 0.01145 58 2PZ -0.28068 0.00794 0.15125 0.08432 -0.01745 59 3S 0.21101 -0.51326 0.36477 -0.54511 0.13642 60 3PX 0.14397 0.12364 -0.29826 0.84740 0.51415 61 3PY -0.24995 -0.40865 0.07777 0.32524 0.05870 62 3PZ 0.54107 0.14934 -0.39944 -0.11869 0.15671 63 4XX -0.06449 0.12338 -0.07000 0.09341 -0.03378 64 4YY 0.07755 0.05717 -0.04492 -0.05492 -0.00722 65 4ZZ -0.07146 0.02840 -0.00492 0.13591 0.05887 66 4XY 0.00379 0.05016 0.00665 -0.04423 -0.01203 67 4XZ -0.00238 0.04169 -0.02787 0.01474 0.04829 68 4YZ -0.04530 0.06525 0.05932 0.07825 -0.00516 69 9 O 1S -0.00420 0.01612 0.00634 0.01211 -0.00475 70 2S -0.04608 0.24907 0.15064 0.18153 0.06212 71 2PX 0.02070 -0.03481 -0.11277 -0.34432 -0.23168 72 2PY -0.18054 -0.22620 -0.00517 0.16830 -0.01160 73 2PZ -0.28021 0.00804 -0.15113 0.08398 -0.01699 74 3S 0.21449 -0.51384 -0.36038 -0.54567 0.13819 75 3PX 0.14483 0.12254 0.29509 0.84838 0.51309 76 3PY 0.24907 0.40886 0.07996 -0.32518 -0.05872 77 3PZ 0.54024 0.14876 0.39941 -0.11757 0.15543 78 4XX -0.06461 0.12324 0.06939 0.09378 -0.03389 79 4YY 0.07699 0.05736 0.04531 -0.05472 -0.00726 80 4ZZ -0.07186 0.02852 0.00405 0.13569 0.05875 81 4XY -0.00377 -0.05034 0.00652 0.04416 0.01199 82 4XZ -0.00260 0.04166 0.02789 0.01488 0.04838 83 4YZ 0.04547 -0.06535 0.05959 -0.07809 0.00504 84 10 C 1S 0.02387 -0.01641 0.01829 0.01680 0.00543 85 2S 0.61225 -0.57170 0.51957 0.31164 -0.04733 86 2PX 0.00111 -0.09442 -0.08319 0.03923 -0.08592 87 2PY -0.02365 -0.04831 -0.08014 0.04703 -0.00287 88 2PZ -0.10722 0.06776 -0.12571 -0.01163 -0.04280 89 3S -1.49159 2.02798 -0.48640 -1.19849 -0.35744 90 3PX 0.22059 -0.07774 0.07500 -0.15579 0.11455 91 3PY -0.02015 0.43454 -0.44383 -0.50090 -0.22966 92 3PZ 0.80638 -0.66636 0.71084 0.13250 0.27335 93 4XX -0.06411 -0.00265 -0.05657 -0.03989 -0.01702 94 4YY 0.09263 -0.08666 0.01239 0.03469 0.01683 95 4ZZ 0.05194 0.04610 0.09565 0.04222 0.01205 96 4XY -0.06091 -0.01215 0.00880 -0.01816 0.18915 97 4XZ -0.01248 -0.09166 0.00423 -0.05847 0.02000 98 4YZ 0.06856 -0.04535 -0.03199 0.05670 -0.04060 99 11 C 1S 0.02393 -0.01643 -0.01840 0.01675 0.00545 100 2S 0.61405 -0.57196 -0.52220 0.30978 -0.04686 101 2PX 0.00130 -0.09451 0.08242 0.03974 -0.08579 102 2PY 0.02389 0.04848 -0.07961 -0.04746 0.00299 103 2PZ -0.10707 0.06755 0.12561 -0.01095 -0.04282 104 3S -1.49941 2.03267 0.49656 -1.19959 -0.35624 105 3PX 0.22114 -0.07834 -0.07357 -0.15646 0.11312 106 3PY 0.01640 -0.43168 -0.44794 0.49743 0.23087 107 3PZ 0.80708 -0.66631 -0.71165 0.12869 0.27183 108 4XX -0.06414 -0.00277 0.05682 -0.03961 -0.01725 109 4YY 0.09267 -0.08670 -0.01260 0.03468 0.01690 110 4ZZ 0.05209 0.04623 -0.09592 0.04177 0.01230 111 4XY 0.06097 0.01216 0.00863 0.01826 -0.18917 112 4XZ -0.01241 -0.09158 -0.00411 -0.05847 0.01992 113 4YZ -0.06857 0.04538 -0.03151 -0.05692 0.04059 114 12 C 1S -0.02613 0.01116 0.01780 0.00837 -0.01583 115 2S -0.71844 0.35407 0.09763 -0.23816 -0.28678 116 2PX -0.03765 0.02374 0.04203 -0.19665 -0.09447 117 2PY -0.01547 0.08461 -0.36455 0.08616 0.05915 118 2PZ 0.01824 0.12983 -0.05235 0.00362 -0.00237 119 3S 2.62831 -1.37169 -1.54319 0.83574 0.33030 120 3PX -0.13642 -0.51894 -0.50324 0.36956 0.85042 121 3PY 0.53521 -0.61971 1.79541 -0.20978 -0.44078 122 3PZ 0.01792 -1.01798 0.33784 0.48072 0.45993 123 4XX -0.06087 0.07313 -0.06579 0.07438 0.01670 124 4YY -0.02902 -0.00287 0.12990 -0.07847 -0.01339 125 4ZZ 0.01701 -0.04519 -0.02183 0.01897 -0.05535 126 4XY 0.08019 0.07714 -0.03595 0.03454 0.02269 127 4XZ -0.02106 0.05375 -0.08031 -0.02163 0.05971 128 4YZ -0.01580 -0.00470 -0.06023 -0.02458 0.01913 129 13 C 1S 0.01423 0.02233 0.00597 0.01879 -0.04902 130 2S 0.21103 0.30259 0.00930 0.37037 -0.96913 131 2PX -0.03379 0.03656 -0.14208 0.17065 -0.13022 132 2PY -0.02963 -0.00847 -0.04954 0.06085 -0.07783 133 2PZ -0.12690 0.06884 0.00231 -0.05192 0.01293 134 3S -1.19266 -0.93438 -1.01287 -0.41697 2.19513 135 3PX -0.30142 0.02728 0.52471 -0.22302 0.47463 136 3PY 0.30157 0.40128 -1.11507 -0.02773 -0.22270 137 3PZ 0.06442 0.02534 -0.52808 0.21937 0.13080 138 4XX 0.02147 -0.00021 0.05955 -0.00503 -0.07388 139 4YY 0.02526 0.02765 -0.02445 0.03873 -0.07947 140 4ZZ -0.01657 0.02672 -0.03726 0.02602 -0.00718 141 4XY 0.01835 -0.07284 0.06908 -0.03692 -0.04834 142 4XZ -0.05277 -0.07037 -0.01250 -0.03017 -0.03746 143 4YZ 0.04174 -0.06256 0.04142 -0.04079 -0.08909 144 14 C 1S 0.01417 0.02233 -0.00608 0.01873 -0.04901 145 2S 0.21006 0.30243 -0.01188 0.36981 -0.96918 146 2PX -0.03355 0.03627 0.14130 0.17147 -0.13037 147 2PY 0.02978 0.00852 -0.04934 -0.06121 0.07798 148 2PZ -0.12668 0.06879 -0.00227 -0.05197 0.01275 149 3S -1.18853 -0.93655 1.01571 -0.40958 2.19320 150 3PX -0.30301 0.02713 -0.52472 -0.22655 0.47464 151 3PY -0.30246 -0.39996 -1.11509 0.02147 0.22334 152 3PZ 0.06398 0.02430 0.52736 0.22234 0.13098 153 4XX 0.02136 -0.00007 -0.05963 -0.00535 -0.07381 154 4YY 0.02527 0.02752 0.02411 0.03878 -0.07960 155 4ZZ -0.01657 0.02665 0.03726 0.02626 -0.00716 156 4XY -0.01833 0.07276 0.06901 0.03735 0.04824 157 4XZ -0.05276 -0.07045 0.01257 -0.03001 -0.03745 158 4YZ -0.04170 0.06259 0.04141 0.04102 0.08904 159 15 C 1S -0.02612 0.01116 -0.01783 0.00827 -0.01584 160 2S -0.71930 0.35323 -0.09634 -0.23867 -0.28726 161 2PX -0.03815 0.02365 -0.04122 -0.19693 -0.09440 162 2PY 0.01567 -0.08394 -0.36433 -0.08817 -0.05875 163 2PZ 0.01854 0.12993 0.05233 0.00390 -0.00236 164 3S 2.62801 -1.37085 1.53731 0.84352 0.33188 165 3PX -0.13580 -0.51958 0.50177 0.37230 0.84997 166 3PY -0.53385 0.61622 1.79449 0.21957 0.43714 167 3PZ 0.01691 -1.01749 -0.34099 0.47902 0.46053 168 4XX -0.06073 0.07295 0.06552 0.07472 0.01652 169 4YY -0.02923 -0.00265 -0.12943 -0.07922 -0.01328 170 4ZZ 0.01701 -0.04526 0.02158 0.01910 -0.05526 171 4XY -0.08008 -0.07735 -0.03594 -0.03468 -0.02270 172 4XZ -0.02128 0.05360 0.08042 -0.02119 0.05956 173 4YZ 0.01578 0.00478 -0.06055 0.02416 -0.01902 174 16 H 1S -0.06665 0.02353 0.00017 0.14317 0.03172 175 2S -0.10072 -0.13418 -0.07118 0.23445 -0.19859 176 17 H 1S -0.06677 0.02352 -0.00123 0.14345 0.03226 177 2S -0.10056 -0.13439 0.06860 0.23528 -0.19777 178 18 H 1S 0.00018 -0.03156 0.55122 -0.03539 -0.12778 179 2S -0.17419 -0.03223 0.83536 -0.18935 -0.32505 180 19 H 1S 0.06459 0.12877 -0.17835 0.07051 -0.15063 181 2S 0.33268 0.18802 -0.22560 0.28370 -0.35263 182 20 H 1S 0.06449 0.12844 0.17815 0.07139 -0.15069 183 2S 0.33174 0.18787 0.22430 0.28459 -0.35248 184 21 H 1S -0.00008 -0.03057 -0.55079 -0.03838 -0.12711 185 2S -0.17443 -0.03086 -0.83423 -0.19403 -0.32400 186 22 H 1S 0.02869 0.16123 -0.06671 0.07831 -0.13020 187 2S -0.01153 0.14706 -0.12974 -0.11456 -0.16101 188 23 H 1S 0.02928 0.16129 0.06623 0.07894 -0.13012 189 2S -0.01099 0.14700 0.12976 -0.11348 -0.16101 116 117 118 119 120 V V V V V Eigenvalues -- 1.29748 1.34490 1.37462 1.43127 1.44015 1 1 C 1S 0.00000 -0.03040 0.00001 0.00970 -0.00004 2 2S -0.00014 -0.60749 0.00019 0.11384 -0.00040 3 2PX 0.00011 0.04900 0.00003 -0.02162 0.00012 4 2PY -0.05363 0.00019 0.22292 0.00018 0.04015 5 2PZ -0.00001 0.00515 0.00012 -0.02159 0.00010 6 3S -0.00036 1.60378 -0.00042 -0.31367 0.00091 7 3PX 0.00010 0.01447 0.00034 0.03727 -0.00024 8 3PY 0.11083 0.00083 1.23004 0.00051 0.12039 9 3PZ -0.00006 -0.43572 0.00043 0.08749 -0.00011 10 4XX -0.00007 -0.12482 0.00005 0.05227 -0.00028 11 4YY 0.00004 0.11803 0.00002 0.03368 -0.00031 12 4ZZ -0.00001 -0.02296 -0.00005 -0.07299 0.00053 13 4XY 0.00422 0.00002 -0.09867 -0.00108 -0.34774 14 4XZ -0.00019 -0.13116 0.00007 -0.07222 0.00025 15 4YZ 0.02856 -0.00001 -0.18287 0.00123 0.38326 16 2 C 1S -0.02442 -0.01313 -0.02071 0.00131 0.00455 17 2S -0.53212 -0.25728 -0.05660 0.07751 -0.11279 18 2PX -0.01774 0.01793 -0.03073 -0.09122 0.08572 19 2PY -0.04232 -0.01963 -0.00386 0.03848 0.03144 20 2PZ -0.18585 -0.11012 0.02829 -0.06068 -0.05846 21 3S 2.24073 0.31781 0.82134 -0.04982 0.20225 22 3PX 0.77809 0.05262 -0.55845 0.35174 -0.33834 23 3PY -0.96189 0.04270 -1.80846 -0.13494 -0.67484 24 3PZ 1.10297 0.15974 -0.26400 0.23461 0.47586 25 4XX -0.08771 -0.08382 -0.17009 -0.22070 0.11345 26 4YY 0.00844 0.01408 0.01962 0.00072 0.00507 27 4ZZ 0.07302 0.00523 0.08923 0.22660 -0.10997 28 4XY -0.00439 0.25625 -0.02019 0.01847 -0.04113 29 4XZ -0.03747 -0.10673 -0.00146 0.03195 -0.06793 30 4YZ -0.00449 -0.11261 -0.02272 0.05799 -0.06949 31 3 C 1S 0.02441 -0.01318 0.02072 0.00132 -0.00452 32 2S 0.53154 -0.25804 0.05695 0.07916 0.11246 33 2PX 0.01771 0.01795 0.03073 -0.09201 -0.08486 34 2PY -0.04246 0.01987 -0.00392 -0.03836 0.03186 35 2PZ 0.18535 -0.11046 -0.02819 -0.06023 0.05889 36 3S -2.23954 0.31980 -0.82182 -0.05461 -0.20235 37 3PX -0.77748 0.05302 0.55768 0.35372 0.33477 38 3PY -0.96101 -0.04453 -1.80868 0.12926 -0.67591 39 3PZ -1.10272 0.16164 0.26231 0.23074 -0.47859 40 4XX 0.08776 -0.08412 0.17005 -0.22170 -0.11173 41 4YY -0.00851 0.01397 -0.01962 0.00076 -0.00498 42 4ZZ -0.07301 0.00562 -0.08915 0.22749 0.10820 43 4XY -0.00491 -0.25614 -0.02003 -0.01872 -0.04071 44 4XZ 0.03717 -0.10686 0.00164 0.03248 0.06767 45 4YZ -0.00435 0.11263 -0.02285 -0.05862 -0.06909 46 4 H 1S 0.00004 -0.09045 0.00005 0.00817 -0.00004 47 2S 0.00013 -0.04248 0.00004 0.09257 -0.00037 48 5 H 1S 0.19590 0.02765 0.12698 0.05088 0.14075 49 2S 0.28966 -0.00191 0.21858 0.16165 0.31614 50 6 H 1S -0.19590 0.02766 -0.12711 0.04999 -0.14123 51 2S -0.28934 -0.00209 -0.21857 0.15954 -0.31763 52 7 H 1S -0.00007 -0.22295 0.00003 0.02636 -0.00005 53 2S 0.00004 -0.26028 0.00002 -0.01616 0.00016 54 8 O 1S -0.01061 0.02158 -0.00674 0.00884 0.00814 55 2S -0.04434 0.12551 -0.02810 0.12547 0.14902 56 2PX -0.12161 0.20703 -0.36748 -0.06662 0.01127 57 2PY 0.06186 -0.05957 -0.17782 0.00947 0.03227 58 2PZ 0.14361 -0.10098 -0.31196 -0.02752 -0.14428 59 3S 0.79552 -0.80958 0.06087 -0.37222 -0.36037 60 3PX -0.04904 -0.43712 1.20330 0.22396 0.03774 61 3PY 0.01606 -0.09349 0.65493 -0.04519 0.00820 62 3PZ -0.24593 0.11802 0.99113 0.01570 0.42782 63 4XX -0.04125 0.08619 -0.03489 0.21361 0.28868 64 4YY 0.01034 -0.11522 -0.11852 -0.02383 0.03052 65 4ZZ -0.03149 0.19935 0.11178 -0.06876 -0.20040 66 4XY -0.04237 0.12327 -0.05246 -0.04016 0.14842 67 4XZ 0.08898 -0.00091 0.05581 -0.07709 -0.00804 68 4YZ -0.00081 0.02583 -0.08082 0.13201 -0.13457 69 9 O 1S 0.01065 0.02160 0.00671 0.00883 -0.00824 70 2S 0.04474 0.12607 0.02790 0.12498 -0.15025 71 2PX 0.12152 0.20720 0.36741 -0.06667 -0.01090 72 2PY 0.06229 0.05918 -0.17820 -0.00929 0.03230 73 2PZ -0.14388 -0.10039 0.31186 -0.02659 0.14455 74 3S -0.79707 -0.80995 -0.06003 -0.37159 0.36449 75 3PX 0.04972 -0.43834 -1.20307 0.22386 -0.03930 76 3PY 0.01528 0.09466 0.65600 0.04556 0.00776 77 3PZ 0.24669 0.11685 -0.99060 0.01309 -0.42813 78 4XX 0.04139 0.08611 0.03475 0.21174 -0.29033 79 4YY -0.01051 -0.11479 0.11881 -0.02369 -0.03027 80 4ZZ 0.03194 0.19941 -0.11218 -0.06740 0.20060 81 4XY -0.04248 -0.12343 -0.05223 0.04086 0.14835 82 4XZ -0.08904 -0.00073 -0.05597 -0.07700 0.00865 83 4YZ -0.00084 -0.02605 -0.08054 -0.13264 -0.13370 84 10 C 1S 0.03283 0.01440 -0.01001 0.00457 0.02443 85 2S 0.61773 0.43024 -0.22994 -0.04383 0.45475 86 2PX 0.19089 0.05289 -0.01445 0.06899 -0.07324 87 2PY 0.02097 -0.07180 -0.06238 0.07622 0.02336 88 2PZ 0.07648 -0.09555 0.02907 0.01761 -0.04662 89 3S -1.77119 -0.65751 1.95676 -0.55815 -2.27744 90 3PX -1.28875 0.02833 -0.49760 -0.21250 0.31961 91 3PY -0.23625 0.15540 0.08996 -0.60301 0.69903 92 3PZ -1.43538 0.41736 -0.99898 -0.12668 0.93681 93 4XX -0.04735 -0.17842 -0.06841 0.02004 -0.06739 94 4YY 0.01091 0.06600 -0.00667 0.03012 0.00333 95 4ZZ 0.11349 0.09986 0.06326 -0.08026 0.09325 96 4XY -0.00346 -0.00446 0.01833 -0.08003 0.00872 97 4XZ 0.02608 -0.05218 -0.03981 0.14382 -0.08174 98 4YZ 0.08353 -0.01904 -0.01012 0.02480 0.01487 99 11 C 1S -0.03277 0.01436 0.01000 0.00433 -0.02446 100 2S -0.61627 0.42966 0.22972 -0.04813 -0.45445 101 2PX -0.19100 0.05351 0.01437 0.06965 0.07283 102 2PY 0.02128 0.07175 -0.06237 -0.07607 0.02369 103 2PZ -0.07685 -0.09524 -0.02910 0.01796 0.04655 104 3S 1.76858 -0.65324 -1.95623 -0.53609 2.28015 105 3PX 1.28928 0.02475 0.49790 -0.21624 -0.31815 106 3PY -0.23775 -0.15297 0.08905 0.61129 0.69619 107 3PZ 1.43694 0.41105 0.99888 -0.13558 -0.93544 108 4XX 0.04703 -0.17839 0.06867 0.02074 0.06748 109 4YY -0.01076 0.06598 0.00662 0.03009 -0.00356 110 4ZZ -0.11323 0.09987 -0.06346 -0.08119 -0.09286 111 4XY -0.00330 0.00459 0.01842 0.07995 0.00801 112 4XZ -0.02616 -0.05194 0.03991 0.14460 0.08078 113 4YZ 0.08357 0.01884 -0.01012 -0.02468 0.01502 114 12 C 1S -0.00896 0.00550 -0.00481 -0.00936 -0.00503 115 2S 0.12304 0.07250 -0.27546 -0.05822 0.19641 116 2PX 0.08655 0.03760 -0.02113 -0.02315 0.11924 117 2PY 0.07797 0.02710 -0.10100 0.05223 0.00577 118 2PZ 0.06811 -0.02294 -0.06262 -0.02093 -0.06517 119 3S 0.41144 -0.03355 1.29379 0.10753 -1.06929 120 3PX -0.11545 -0.01386 0.06959 0.47120 -0.23470 121 3PY 0.43981 0.27345 1.11972 -0.62662 -0.46059 122 3PZ -0.32155 0.26514 1.04508 0.50368 -0.14652 123 4XX 0.00029 -0.06394 -0.07043 -0.22744 -0.09176 124 4YY -0.00824 0.02831 0.02983 0.00480 -0.00435 125 4ZZ 0.00522 0.00092 0.06186 0.19518 0.06419 126 4XY -0.10473 0.11315 -0.05119 -0.04322 -0.09939 127 4XZ 0.00047 0.09607 -0.09707 -0.01292 -0.02416 128 4YZ 0.01804 0.00570 -0.03424 -0.08464 -0.00470 129 13 C 1S -0.00564 -0.01499 0.00207 -0.01932 0.00113 130 2S -0.20326 -0.34523 0.06970 -0.27331 0.01311 131 2PX 0.04324 -0.02106 -0.08273 -0.11887 -0.04853 132 2PY 0.02632 -0.01462 0.00245 -0.05480 -0.03033 133 2PZ -0.15799 -0.07902 -0.01268 0.10894 0.07521 134 3S 0.22529 0.62385 -0.75079 0.91111 0.14018 135 3PX -0.66063 0.03090 0.46683 0.49100 0.39850 136 3PY 0.03055 -0.11560 -0.72905 -0.07907 0.10877 137 3PZ 0.65884 0.18084 -0.29912 -0.13240 -0.32007 138 4XX -0.07877 0.01995 0.03929 0.19925 0.07182 139 4YY -0.01522 -0.01397 -0.01427 -0.03553 -0.00851 140 4ZZ 0.06176 -0.04576 -0.03959 -0.18471 -0.05311 141 4XY 0.00904 -0.09316 0.05539 -0.10492 -0.00590 142 4XZ 0.04577 -0.07846 -0.01898 -0.02110 0.01071 143 4YZ 0.01423 0.00017 0.02085 0.20785 0.04364 144 14 C 1S 0.00558 -0.01506 -0.00207 -0.01925 -0.00099 145 2S 0.20183 -0.34622 -0.06962 -0.27236 -0.01073 146 2PX -0.04339 -0.02088 0.08273 -0.11855 0.04940 147 2PY 0.02641 0.01454 0.00238 0.05466 -0.03078 148 2PZ 0.15767 -0.07947 0.01276 0.10833 -0.07595 149 3S -0.22299 0.62554 0.75083 0.90486 -0.14714 150 3PX 0.66086 0.02751 -0.46736 0.48745 -0.40214 151 3PY 0.03054 0.11315 -0.72871 0.07938 0.10844 152 3PZ -0.65802 0.18284 0.29877 -0.13043 0.32089 153 4XX 0.07864 0.01970 -0.03930 0.19884 -0.07312 154 4YY 0.01512 -0.01405 0.01417 -0.03545 0.00871 155 4ZZ -0.06173 -0.04561 0.03970 -0.18438 0.05441 156 4XY 0.00909 0.09327 0.05528 0.10474 -0.00668 157 4XZ -0.04595 -0.07848 0.01908 -0.02134 -0.01049 158 4YZ 0.01447 -0.00001 0.02093 -0.20736 0.04495 159 15 C 1S 0.00897 0.00539 0.00482 -0.00934 0.00508 160 2S -0.12368 0.07115 0.27566 -0.05989 -0.19664 161 2PX -0.08671 0.03764 0.02115 -0.02399 -0.11929 162 2PY 0.07795 -0.02751 -0.10093 -0.05223 0.00618 163 2PZ -0.06805 -0.02233 0.06257 -0.02025 0.06538 164 3S -0.40963 -0.02513 -1.29450 0.11899 1.07009 165 3PX 0.11608 -0.01375 -0.06888 0.47129 0.23169 166 3PY 0.43910 -0.27458 1.11994 0.62104 -0.46508 167 3PZ 0.32242 0.26316 -1.04467 0.50438 0.14325 168 4XX -0.00029 -0.06396 0.07043 -0.22668 0.09328 169 4YY 0.00815 0.02813 -0.02982 0.00479 0.00431 170 4ZZ -0.00523 0.00089 -0.06185 0.19471 -0.06541 171 4XY -0.10485 -0.11334 -0.05107 0.04230 -0.09963 172 4XZ -0.00049 0.09618 0.09692 -0.01270 0.02402 173 4YZ 0.01785 -0.00587 -0.03436 0.08452 -0.00516 174 16 H 1S 0.55988 -0.03883 0.06752 0.16648 -0.07217 175 2S 0.92283 -0.05449 0.09099 0.19342 -0.19248 176 17 H 1S -0.56002 -0.03755 -0.06759 0.16744 0.07113 177 2S -0.92326 -0.05198 -0.09110 0.19570 0.19140 178 18 H 1S 0.08981 0.16040 0.15997 -0.17168 -0.03514 179 2S 0.10891 0.03559 0.22040 -0.27548 -0.02733 180 19 H 1S 0.12163 -0.05138 -0.10314 -0.11413 -0.07943 181 2S 0.08718 0.03286 0.01489 -0.17837 -0.06703 182 20 H 1S -0.12184 -0.05092 0.10312 -0.11323 0.08021 183 2S -0.08702 0.03342 -0.01501 -0.17721 0.06836 184 21 H 1S -0.08960 0.16002 -0.15991 -0.17127 0.03617 185 2S -0.10922 0.03483 -0.21991 -0.27500 0.02908 186 22 H 1S 0.16691 -0.06046 -0.08236 -0.06644 -0.06491 187 2S 0.31873 -0.18808 -0.10494 0.15586 -0.17345 188 23 H 1S -0.16716 -0.05973 0.08228 -0.06623 0.06534 189 2S -0.31937 -0.18694 0.10501 0.15674 0.17242 121 122 123 124 125 V V V V V Eigenvalues -- 1.46357 1.47634 1.48043 1.54389 1.58079 1 1 C 1S -0.01856 -0.00016 -0.01834 -0.01119 0.00001 2 2S -0.24094 -0.00207 -0.22872 -0.10004 0.00010 3 2PX 0.02431 0.00014 0.02195 0.00731 -0.00003 4 2PY 0.00006 -0.02329 0.00015 -0.00004 -0.15030 5 2PZ -0.02466 -0.00038 -0.04450 -0.03859 -0.00003 6 3S 0.82138 0.00767 0.82364 0.45605 -0.00046 7 3PX -0.18345 -0.00207 -0.27577 -0.26558 0.00014 8 3PY 0.00032 -0.07036 0.00049 -0.00012 -0.26723 9 3PZ -0.01393 0.00099 0.20572 0.13923 -0.00014 10 4XX -0.05799 0.00007 0.05614 -0.04559 0.00007 11 4YY 0.02258 0.00022 0.02079 0.05049 -0.00007 12 4ZZ 0.02416 -0.00033 -0.08384 -0.01710 0.00001 13 4XY 0.00073 -0.16876 0.00100 -0.00006 0.04385 14 4XZ 0.01213 -0.00030 -0.03804 -0.00674 0.00004 15 4YZ -0.00096 0.22701 -0.00133 0.00013 -0.03138 16 2 C 1S 0.01777 0.01019 0.01176 0.01099 -0.01993 17 2S 0.20440 0.47053 0.17137 0.32073 -0.04524 18 2PX -0.01879 -0.15442 -0.04846 -0.13031 -0.01498 19 2PY -0.01869 0.08460 -0.04797 0.01336 -0.00307 20 2PZ 0.06288 0.04258 0.09621 0.12347 -0.03550 21 3S -0.65283 -1.40722 -0.36502 -0.56770 -0.69445 22 3PX -0.18623 -0.15844 0.00930 0.04902 -0.95640 23 3PY -0.16140 0.16652 0.02469 -0.13104 0.17202 24 3PZ -0.32219 -0.28554 -0.19467 -0.22590 -0.41235 25 4XX 0.11092 -0.07329 -0.16771 0.06302 -0.04968 26 4YY 0.04593 -0.01090 0.07055 0.08392 -0.00116 27 4ZZ -0.15820 0.05544 0.06981 -0.19063 -0.04421 28 4XY -0.00788 -0.00355 -0.17037 -0.12001 -0.03141 29 4XZ -0.04497 0.08426 0.10202 0.03785 0.01124 30 4YZ -0.09178 -0.02921 0.21944 0.02616 0.04339 31 3 C 1S 0.01789 -0.00994 0.01191 0.01099 0.01990 32 2S 0.20831 -0.46690 0.17762 0.32045 0.04524 33 2PX -0.01989 0.15350 -0.05048 -0.13033 0.01507 34 2PY 0.01799 0.08507 0.04682 -0.01338 -0.00320 35 2PZ 0.06346 -0.04110 0.09687 0.12352 0.03538 36 3S -0.66538 1.39804 -0.38301 -0.56597 0.69480 37 3PX -0.18787 0.15820 0.00803 0.05035 0.95644 38 3PY 0.15878 0.16793 -0.02681 0.13173 0.17141 39 3PZ -0.32506 0.28207 -0.19861 -0.22517 0.41269 40 4XX 0.11085 0.07150 -0.16848 0.06336 0.04937 41 4YY 0.04568 0.01210 0.07070 0.08394 0.00104 42 4ZZ -0.15798 -0.05523 0.07014 -0.19092 0.04457 43 4XY 0.00791 -0.00182 0.17038 0.11996 -0.03194 44 4XZ -0.04435 -0.08334 0.10310 0.03787 -0.01101 45 4YZ 0.09225 -0.03098 -0.21916 -0.02589 0.04375 46 4 H 1S -0.07313 -0.00090 -0.11634 -0.09068 0.00006 47 2S -0.18023 -0.00182 -0.22842 -0.13922 0.00010 48 5 H 1S 0.03952 -0.01287 0.07721 0.06702 -0.10833 49 2S -0.03359 0.06830 -0.09933 0.04358 -0.07556 50 6 H 1S 0.03930 0.01424 0.07695 0.06713 0.10812 51 2S -0.03362 -0.06896 -0.09842 0.04375 0.07580 52 7 H 1S -0.04661 -0.00043 -0.03964 0.02949 -0.00001 53 2S -0.00254 -0.00018 -0.00478 0.08090 -0.00003 54 8 O 1S -0.00987 0.01625 -0.00085 -0.00084 0.04378 55 2S -0.10411 0.25037 -0.00300 0.03227 0.87051 56 2PX 0.04924 0.00794 0.01791 -0.01951 -0.11791 57 2PY 0.02995 0.05459 0.01090 0.01477 0.17908 58 2PZ 0.03429 -0.04709 0.07412 0.03342 0.00755 59 3S 0.37432 -0.83730 -0.00948 0.00726 -2.27309 60 3PX -0.35499 0.07851 -0.11608 -0.10422 0.40737 61 3PY -0.07760 -0.18344 -0.05845 -0.07394 -0.57706 62 3PZ -0.16084 0.19977 -0.29300 -0.14697 0.11546 63 4XX -0.14779 0.09293 0.14949 -0.05949 0.17327 64 4YY -0.02611 0.09876 -0.04008 0.01235 0.34414 65 4ZZ 0.07542 0.00850 -0.11435 0.06091 0.10588 66 4XY 0.05041 0.15378 -0.03349 0.04641 -0.10546 67 4XZ 0.06024 0.04111 -0.08034 0.06304 0.22303 68 4YZ -0.07933 -0.14295 0.11738 -0.05947 0.06755 69 9 O 1S -0.00977 -0.01629 -0.00066 -0.00089 -0.04378 70 2S -0.10273 -0.25067 -0.00035 0.03153 -0.87063 71 2PX 0.04956 -0.00735 0.01813 -0.01947 0.11808 72 2PY -0.03030 0.05408 -0.01152 -0.01466 0.17912 73 2PZ 0.03375 0.04815 0.07359 0.03340 -0.00743 74 3S 0.36861 0.83825 -0.01898 0.00953 2.27327 75 3PX -0.35478 -0.08233 -0.11541 -0.10449 -0.40751 76 3PY 0.07908 -0.18146 0.06077 0.07357 -0.57699 77 3PZ -0.15912 -0.20433 -0.29076 -0.14720 -0.11560 78 4XX -0.14692 -0.09161 0.15046 -0.05958 -0.17331 79 4YY -0.02565 -0.09942 -0.03882 0.01204 -0.34419 80 4ZZ 0.07524 -0.00949 -0.11443 0.06074 -0.10586 81 4XY -0.05164 0.15379 0.03155 -0.04622 -0.10524 82 4XZ 0.06023 -0.04169 -0.08009 0.06279 -0.22315 83 4YZ 0.08026 -0.14415 -0.11554 0.05917 0.06735 84 10 C 1S -0.00174 -0.03945 -0.00269 0.00012 0.01757 85 2S -0.19373 -0.59511 0.04734 -0.17701 0.53589 86 2PX 0.10295 0.12005 -0.03212 -0.05543 0.06332 87 2PY 0.10834 -0.04938 -0.03924 0.07638 -0.01523 88 2PZ 0.12220 0.04264 0.01796 0.20753 -0.08598 89 3S -0.34837 4.11350 0.23819 -0.31160 -2.03203 90 3PX -0.12445 -1.09177 0.22682 -0.16464 0.40185 91 3PY -0.55959 -2.30128 0.44047 -0.51357 1.01479 92 3PZ -0.30825 -1.88534 0.22726 -0.31773 1.08738 93 4XX 0.03125 0.09342 -0.20210 -0.12384 -0.09089 94 4YY -0.01347 0.01574 0.03561 -0.06579 -0.00587 95 4ZZ -0.01645 -0.13024 0.16535 0.22285 0.04763 96 4XY 0.26341 0.02744 0.18697 -0.33327 -0.03751 97 4XZ -0.02007 0.14633 -0.16985 -0.10019 0.10116 98 4YZ -0.04994 -0.02606 -0.00477 0.27960 -0.01793 99 11 C 1S -0.00208 0.03941 -0.00322 0.00013 -0.01757 100 2S -0.19924 0.59418 0.03919 -0.17715 -0.53591 101 2PX 0.10366 -0.11961 -0.03070 -0.05548 -0.06331 102 2PY -0.10818 -0.04954 0.03985 -0.07656 -0.01517 103 2PZ 0.12248 -0.04163 0.01859 0.20756 0.08596 104 3S -0.31468 -4.11254 0.29316 -0.31187 2.03213 105 3PX -0.13200 1.09311 0.21271 -0.16485 -0.40157 106 3PY 0.57790 -2.30364 -0.41036 0.51338 1.01510 107 3PZ -0.32187 1.88422 0.20221 -0.31800 -1.08643 108 4XX 0.03196 -0.09586 -0.20103 -0.12365 0.09095 109 4YY -0.01328 -0.01530 0.03591 -0.06569 0.00586 110 4ZZ -0.01750 0.13213 0.16373 0.22262 -0.04768 111 4XY -0.26364 0.02311 -0.18718 0.33328 -0.03733 112 4XZ -0.01918 -0.14833 -0.16811 -0.10008 -0.10103 113 4YZ 0.05015 -0.02542 0.00509 -0.27986 -0.01782 114 12 C 1S -0.03862 0.00336 -0.02068 -0.00743 -0.01577 115 2S -0.42629 -0.22479 -0.19975 0.08525 -0.40590 116 2PX -0.03745 -0.02705 -0.02497 -0.02085 -0.17054 117 2PY 0.05921 -0.12240 -0.08581 0.01767 -0.01035 118 2PZ 0.04740 0.19295 0.06341 -0.00157 -0.00518 119 3S 1.67195 1.93677 0.65225 -0.31087 0.20203 120 3PX -0.18730 -0.59294 -0.35558 0.63050 0.07968 121 3PY -0.38704 1.95053 0.45078 -0.47245 -0.35421 122 3PZ -0.14025 -0.27449 -0.46660 0.46781 -0.20955 123 4XX -0.09086 0.04604 0.01985 -0.04874 0.12729 124 4YY 0.00767 0.11005 0.10981 0.05336 -0.04538 125 4ZZ 0.04610 -0.09488 -0.15605 -0.00769 -0.05329 126 4XY 0.09340 0.23919 0.17714 0.10045 0.07671 127 4XZ 0.10406 0.01069 0.13531 0.01129 -0.02450 128 4YZ -0.16469 -0.01508 -0.04182 -0.02848 -0.10230 129 13 C 1S 0.04087 0.01506 0.01335 -0.01634 0.02505 130 2S 0.58464 0.20500 -0.01471 -0.23674 0.30195 131 2PX 0.03131 -0.00693 -0.10816 0.05296 -0.07020 132 2PY 0.06282 -0.01581 -0.03199 -0.05044 -0.01584 133 2PZ 0.03477 -0.11496 -0.08664 0.05844 0.07866 134 3S -1.51167 -1.93992 -0.74566 1.02651 -1.03921 135 3PX -0.19893 -0.70865 -0.13394 0.27638 0.42245 136 3PY 0.33569 -0.19919 0.26635 -0.17692 -0.06168 137 3PZ -0.27952 0.17818 -0.00215 0.05878 -0.54321 138 4XX 0.17155 -0.06855 0.00039 -0.00401 0.05954 139 4YY 0.04049 0.00919 0.00881 0.03978 0.00331 140 4ZZ -0.16568 0.06219 0.01005 -0.04917 -0.04432 141 4XY -0.10164 0.03811 0.08765 -0.17345 0.00075 142 4XZ 0.03052 -0.07591 0.01389 -0.10945 -0.03417 143 4YZ 0.20430 -0.04348 0.00573 0.00430 -0.00801 144 14 C 1S 0.04098 -0.01460 0.01353 -0.01628 -0.02506 145 2S 0.58623 -0.20140 -0.01227 -0.23604 -0.30210 146 2PX 0.03135 0.00554 -0.10822 0.05305 0.07017 147 2PY -0.06277 -0.01584 0.03226 0.05037 -0.01587 148 2PZ 0.03396 0.11427 -0.08806 0.05852 -0.07860 149 3S -1.52596 1.92019 -0.76991 1.02435 1.03965 150 3PX -0.20515 0.70619 -0.14323 0.27630 -0.42261 151 3PY -0.33505 -0.20549 -0.26348 0.17711 -0.06131 152 3PZ -0.27854 -0.18054 -0.00013 0.05872 0.54300 153 4XX 0.17111 0.07012 -0.00058 -0.00373 -0.05969 154 4YY 0.04057 -0.00880 0.00901 0.03958 -0.00339 155 4ZZ -0.16529 -0.06364 0.01084 -0.04920 0.04453 156 4XY 0.10141 0.03805 -0.08813 0.17354 0.00071 157 4XZ 0.02986 0.07624 0.01284 -0.10935 0.03412 158 4YZ -0.20383 -0.04529 -0.00515 -0.00419 -0.00781 159 15 C 1S -0.03861 -0.00390 -0.02063 -0.00744 0.01577 160 2S -0.42796 0.21952 -0.20239 0.08563 0.40584 161 2PX -0.03749 0.02664 -0.02519 -0.02078 0.17063 162 2PY -0.05854 -0.12191 0.08737 -0.01790 -0.01030 163 2PZ 0.04880 -0.19201 0.06588 -0.00171 0.00518 164 3S 1.68765 -1.91663 0.67699 -0.31016 -0.20224 165 3PX -0.19219 0.58746 -0.36328 0.63032 -0.07982 166 3PY 0.37366 1.94812 -0.47582 0.47257 -0.35501 167 3PZ -0.14263 0.26914 -0.47003 0.46844 0.20956 168 4XX -0.09059 -0.04671 0.02025 -0.04891 -0.12727 169 4YY 0.00817 -0.10870 0.11119 0.05333 0.04540 170 4ZZ 0.04571 0.09346 -0.15705 -0.00752 0.05316 171 4XY -0.09526 0.23621 -0.18015 -0.10031 0.07714 172 4XZ 0.10419 -0.00781 0.13532 0.01129 0.02437 173 4YZ 0.16458 -0.01333 0.04195 0.02851 -0.10260 174 16 H 1S 0.10296 0.33154 -0.20108 0.04206 -0.22017 175 2S 0.29918 0.70307 -0.17054 0.27142 -0.33557 176 17 H 1S 0.10523 -0.33307 -0.19680 0.04223 0.22005 177 2S 0.30403 -0.70301 -0.16145 0.27154 0.33531 178 18 H 1S -0.22882 0.27482 -0.04100 -0.14348 -0.03878 179 2S -0.32367 0.51709 0.14377 -0.12426 -0.21225 180 19 H 1S 0.15218 0.14492 0.05550 -0.07762 -0.02220 181 2S 0.11607 0.27417 0.12006 -0.12154 -0.00831 182 20 H 1S 0.15341 -0.14310 0.05733 -0.07735 0.02210 183 2S 0.11809 -0.27210 0.12335 -0.12155 0.00806 184 21 H 1S -0.22708 -0.27695 -0.03743 -0.14366 0.03893 185 2S -0.32029 -0.51794 0.15063 -0.12449 0.21241 186 22 H 1S 0.21407 0.05301 0.00845 0.00314 -0.19077 187 2S 0.14829 0.08541 0.04807 -0.04059 -0.34323 188 23 H 1S 0.21449 -0.05128 0.00920 0.00293 0.19064 189 2S 0.14909 -0.08343 0.04926 -0.04071 0.34323 126 127 128 129 130 V V V V V Eigenvalues -- 1.63307 1.65279 1.65749 1.71054 1.72671 1 1 C 1S -0.00004 0.00006 -0.04332 0.01435 -0.05711 2 2S -0.00044 0.00045 -0.43832 0.31506 -0.74154 3 2PX -0.00005 0.00000 -0.00696 -0.00172 -0.06930 4 2PY -0.18006 -0.02299 0.00032 -0.00014 -0.00006 5 2PZ -0.00023 0.00019 -0.09973 -0.02435 -0.13089 6 3S 0.00230 -0.00247 2.04809 -1.09960 3.44724 7 3PX -0.00058 0.00036 -0.38435 0.26019 -0.59665 8 3PY -0.49196 -0.06276 0.00080 -0.00054 0.00013 9 3PZ -0.00019 -0.00024 -0.08410 0.52904 -0.46979 10 4XX 0.00002 0.00000 0.01576 -0.03707 -0.09964 11 4YY 0.00009 -0.00004 0.06287 -0.05474 0.29688 12 4ZZ -0.00006 -0.00002 -0.05264 0.08913 -0.16085 13 4XY -0.00578 0.13816 0.00023 0.00016 0.00011 14 4XZ -0.00004 0.00026 -0.05010 -0.19044 -0.06645 15 4YZ 0.12917 -0.09196 -0.00029 -0.00006 0.00020 16 2 C 1S -0.02902 0.01214 0.04936 0.02587 0.02307 17 2S -0.18074 0.37857 0.63742 0.26965 0.12308 18 2PX 0.05039 -0.16005 -0.00313 -0.01485 -0.00152 19 2PY -0.12498 -0.00094 0.07980 -0.06481 0.09290 20 2PZ 0.02910 0.10125 0.04761 0.03406 0.01967 21 3S 0.25655 -1.39867 -2.15458 -1.05424 -0.86219 22 3PX -0.63011 -0.05028 -0.04956 -0.26851 0.01661 23 3PY 1.40891 0.36561 -0.94502 -0.24755 -0.67165 24 3PZ -0.48281 -0.18798 -0.45008 -0.20297 0.07533 25 4XX -0.14014 0.20856 -0.12496 0.00407 0.05175 26 4YY 0.00277 0.01076 0.02833 -0.03245 0.00601 27 4ZZ 0.06478 -0.26041 0.11450 0.08813 -0.00690 28 4XY 0.13182 0.00634 0.11808 -0.12695 -0.26545 29 4XZ 0.14290 -0.02748 -0.00294 -0.17505 -0.15403 30 4YZ 0.09057 -0.08438 -0.18790 0.09292 0.05884 31 3 C 1S 0.02909 -0.01233 0.04925 0.02586 0.02309 32 2S 0.18198 -0.38041 0.63604 0.26909 0.12341 33 2PX -0.05065 0.15984 -0.00273 -0.01473 -0.00185 34 2PY -0.12535 -0.00077 -0.07944 0.06466 -0.09296 35 2PZ -0.02910 -0.10138 0.04729 0.03393 0.01943 36 3S -0.26082 1.40659 -2.15104 -1.05099 -0.86072 37 3PX 0.63149 0.05096 -0.05044 -0.26625 0.02138 38 3PY 1.41099 0.36201 0.94171 0.25028 0.67359 39 3PZ 0.48343 0.18994 -0.45010 -0.20151 0.07855 40 4XX 0.13970 -0.20821 -0.12622 0.00397 0.05191 41 4YY -0.00288 -0.01055 0.02804 -0.03237 0.00605 42 4ZZ -0.06435 0.25961 0.11596 0.08830 -0.00702 43 4XY 0.13106 0.00680 -0.11850 0.12725 0.26553 44 4XZ -0.14244 0.02781 -0.00242 -0.17500 -0.15381 45 4YZ 0.09129 -0.08493 0.18737 -0.09299 -0.05863 46 4 H 1S -0.00017 0.00031 -0.19429 -0.03634 -0.19806 47 2S -0.00037 0.00044 -0.26331 -0.06438 -0.33633 48 5 H 1S -0.35013 0.11282 0.20040 0.16704 0.21281 49 2S -0.69347 -0.00012 0.30553 0.14908 0.31939 50 6 H 1S 0.35060 -0.11387 0.19923 0.16727 0.21348 51 2S 0.69468 -0.00085 0.30372 0.15004 0.32118 52 7 H 1S -0.00019 0.00031 -0.19300 0.06738 -0.25837 53 2S -0.00010 0.00010 -0.11795 0.14050 -0.28782 54 8 O 1S 0.00750 0.01324 -0.00510 -0.04323 0.03285 55 2S 0.07682 0.23154 -0.04837 -0.52444 0.54195 56 2PX 0.07041 -0.01733 0.09548 0.01539 0.04336 57 2PY 0.03320 0.04944 0.09390 0.01458 0.17552 58 2PZ 0.09651 -0.06541 0.12539 0.05487 0.02430 59 3S -0.33446 -0.69322 0.31152 1.86213 -1.65399 60 3PX -0.43880 0.18361 -0.71628 -0.23533 -0.59162 61 3PY -0.34142 -0.17895 -0.43311 0.37325 -0.95669 62 3PZ -0.33420 0.07493 -0.57108 -0.23971 -0.46082 63 4XX -0.17527 0.22721 -0.01283 -0.11493 0.11289 64 4YY 0.21390 0.06376 -0.08808 -0.29592 0.15617 65 4ZZ 0.04486 -0.12447 0.05951 0.03357 0.11216 66 4XY 0.06182 -0.14546 -0.01043 0.05912 0.10067 67 4XZ -0.04700 -0.06930 -0.04796 -0.23556 0.09735 68 4YZ -0.19922 0.26919 0.08831 -0.01322 0.09878 69 9 O 1S -0.00746 -0.01317 -0.00510 -0.04329 0.03277 70 2S -0.07660 -0.23054 -0.04845 -0.52526 0.54073 71 2PX -0.07011 0.01695 0.09558 0.01533 0.04332 72 2PY 0.03308 0.04971 -0.09407 -0.01450 -0.17542 73 2PZ -0.09618 0.06491 0.12584 0.05490 0.02421 74 3S 0.33364 0.68950 0.31175 1.86502 -1.64965 75 3PX 0.43729 -0.18100 -0.71777 -0.23561 -0.59193 76 3PY -0.34037 -0.17972 0.43460 -0.37383 0.95636 77 3PZ 0.33283 -0.07282 -0.57197 -0.24001 -0.46056 78 4XX 0.17552 -0.22715 -0.01414 -0.11529 0.11257 79 4YY -0.21385 -0.06319 -0.08731 -0.29635 0.15591 80 4ZZ -0.04492 0.12453 0.06006 0.03374 0.11189 81 4XY 0.06161 -0.14540 0.00976 -0.05927 -0.10078 82 4XZ 0.04700 0.06995 -0.04776 -0.23546 0.09701 83 4YZ -0.19970 0.26938 -0.08686 0.01328 -0.09876 84 10 C 1S -0.01509 -0.02554 -0.00463 -0.00745 0.01021 85 2S -0.28996 -0.51563 -0.02762 -0.06412 0.10054 86 2PX -0.03198 0.01948 0.04108 0.08798 0.02886 87 2PY 0.01193 0.02405 0.04870 -0.07006 0.04386 88 2PZ 0.07239 0.11092 0.08046 0.09062 -0.05388 89 3S 1.75627 3.05635 -0.25285 0.02345 -0.39331 90 3PX -0.37833 -0.94053 -0.08209 0.04893 -0.07640 91 3PY -0.14261 -1.48768 -0.21911 0.29305 -0.08706 92 3PZ -1.21542 -1.84738 0.09586 0.15283 0.17332 93 4XX -0.13608 -0.03510 -0.10296 0.11070 0.06017 94 4YY -0.01979 -0.00825 0.03720 -0.09614 0.13889 95 4ZZ 0.15328 0.06420 0.04265 -0.01857 -0.20322 96 4XY 0.07090 0.09326 -0.05320 0.06206 0.02245 97 4XZ -0.15947 -0.10468 0.09827 0.20867 0.03097 98 4YZ 0.02199 0.00776 0.14315 -0.02319 -0.01224 99 11 C 1S 0.01509 0.02557 -0.00454 -0.00737 0.01029 100 2S 0.29012 0.51556 -0.02582 -0.06280 0.10114 101 2PX 0.03204 -0.01980 0.04089 0.08801 0.02874 102 2PY 0.01188 0.02413 -0.04874 0.07001 -0.04394 103 2PZ -0.07220 -0.11114 0.08015 0.09048 -0.05379 104 3S -1.75791 -3.05572 -0.26328 0.01470 -0.40004 105 3PX 0.37861 0.94064 -0.07871 0.05132 -0.07444 106 3PY -0.14281 -1.48892 0.21288 -0.29588 0.08611 107 3PZ 1.21617 1.84572 0.10140 0.15795 0.17767 108 4XX 0.13567 0.03532 -0.10330 0.11077 0.06018 109 4YY 0.01996 0.00818 0.03726 -0.09612 0.13883 110 4ZZ -0.15313 -0.06420 0.04279 -0.01874 -0.20321 111 4XY 0.07084 0.09300 0.05332 -0.06203 -0.02251 112 4XZ 0.15960 0.10395 0.09821 0.20891 0.03100 113 4YZ 0.02166 0.00805 -0.14322 0.02312 0.01249 114 12 C 1S -0.03797 -0.00212 -0.07563 -0.00670 0.00869 115 2S -0.55988 -0.15907 -0.82013 -0.09212 -0.08816 116 2PX -0.03017 -0.01848 -0.06121 0.02519 0.05375 117 2PY 0.01335 -0.00458 0.03499 -0.10085 -0.00156 118 2PZ 0.05018 0.10217 0.08853 -0.02785 0.06102 119 3S 2.70298 1.97375 2.80768 0.32466 0.15897 120 3PX 0.23301 -0.29320 0.27478 -0.05251 0.21763 121 3PY 0.59702 1.22711 -0.35158 0.76513 0.29145 122 3PZ -0.05950 -0.08868 -0.74064 -0.00364 0.00252 123 4XX -0.11769 -0.10015 0.03423 0.01589 0.05280 124 4YY -0.08108 0.00632 -0.04910 -0.00209 -0.09166 125 4ZZ 0.20792 0.13980 -0.06742 0.00085 0.10083 126 4XY -0.10068 -0.04881 -0.14270 0.10142 -0.05381 127 4XZ -0.19263 -0.16985 -0.03288 -0.07154 -0.05219 128 4YZ -0.03203 0.02852 0.13403 0.11162 -0.14191 129 13 C 1S 0.02053 0.03138 0.03055 0.01019 -0.00497 130 2S 0.29107 0.42174 0.30338 0.15957 -0.04592 131 2PX -0.01854 0.02365 -0.06178 0.07380 -0.02505 132 2PY -0.02939 -0.03943 -0.00743 -0.01740 0.09671 133 2PZ -0.00128 -0.05416 -0.00351 0.08688 0.00208 134 3S -1.54417 -2.26259 -1.39714 -0.41155 0.24540 135 3PX -0.37127 -0.65542 -0.30211 -0.21554 -0.04404 136 3PY -0.19689 -0.44203 0.48124 -0.07907 -0.26478 137 3PZ 0.00108 0.22082 -0.12773 -0.25980 0.06296 138 4XX 0.02458 -0.01147 -0.11024 -0.10381 -0.00154 139 4YY -0.01571 -0.01802 0.03402 0.14729 -0.09787 140 4ZZ -0.01142 0.05205 0.10581 -0.03449 0.09426 141 4XY 0.01496 0.04892 0.18813 -0.17647 -0.10388 142 4XZ -0.03598 -0.05468 0.07707 -0.21779 -0.05856 143 4YZ 0.09327 0.04919 -0.04060 -0.08352 -0.20320 144 14 C 1S -0.02045 -0.03149 0.03062 0.01016 -0.00475 145 2S -0.29058 -0.42306 0.30414 0.15916 -0.04306 146 2PX 0.01810 -0.02359 -0.06184 0.07393 -0.02462 147 2PY -0.02945 -0.03946 0.00746 0.01729 -0.09655 148 2PZ 0.00118 0.05409 -0.00322 0.08699 0.00209 149 3S 1.54043 2.26803 -1.39778 -0.40769 0.23740 150 3PX 0.37053 0.65664 -0.30100 -0.21456 -0.04518 151 3PY -0.19844 -0.44086 -0.48149 0.07886 0.26680 152 3PZ -0.00165 -0.22014 -0.12907 -0.25944 0.06432 153 4XX -0.02475 0.01207 -0.11026 -0.10355 -0.00137 154 4YY 0.01554 0.01774 0.03423 0.14709 -0.09815 155 4ZZ 0.01184 -0.05248 0.10563 -0.03453 0.09454 156 4XY 0.01442 0.04951 -0.18800 0.17676 0.10365 157 4XZ 0.03639 0.05467 0.07723 -0.21751 -0.05810 158 4YZ 0.09346 0.04899 0.04042 0.08384 0.20308 159 15 C 1S 0.03773 0.00238 -0.07574 -0.00661 0.00882 160 2S 0.55739 0.16205 -0.82090 -0.09092 -0.08657 161 2PX 0.03014 0.01870 -0.06134 0.02520 0.05354 162 2PY 0.01333 -0.00462 -0.03528 0.10084 0.00126 163 2PZ -0.04993 -0.10245 0.08815 -0.02803 0.06073 164 3S -2.69412 -1.98334 2.80711 0.31686 0.15308 165 3PX -0.23242 0.29303 0.27638 -0.05233 0.21697 166 3PY 0.59752 1.22706 0.35638 -0.76184 -0.28875 167 3PZ 0.05822 0.09217 -0.74123 -0.00457 0.00056 168 4XX 0.11750 0.09988 0.03442 0.01619 0.05296 169 4YY 0.08107 -0.00609 -0.04928 -0.00182 -0.09169 170 4ZZ -0.20817 -0.13946 -0.06757 0.00035 0.10091 171 4XY -0.10026 -0.04958 0.14292 -0.10159 0.05377 172 4XZ 0.19288 0.17026 -0.03271 -0.07131 -0.05221 173 4YZ -0.03234 0.02937 -0.13371 -0.11144 0.14216 174 16 H 1S 0.05817 0.28626 -0.08675 -0.18669 0.06414 175 2S 0.25950 0.65730 0.07829 -0.06418 0.03431 176 17 H 1S -0.05844 -0.28574 -0.08784 -0.18730 0.06374 177 2S -0.25950 -0.65734 0.07611 -0.06573 0.03326 178 18 H 1S -0.10053 0.08327 -0.46104 0.09890 0.14121 179 2S -0.06012 0.25368 -0.44852 0.36031 0.09603 180 19 H 1S 0.14669 0.18580 0.14247 0.06191 0.03206 181 2S 0.10550 0.26020 0.06757 -0.12793 -0.06809 182 20 H 1S -0.14637 -0.18625 0.14263 0.06171 0.03296 183 2S -0.10550 -0.26036 0.06718 -0.12827 -0.06719 184 21 H 1S 0.09914 -0.08194 -0.46186 0.09892 0.14113 185 2S 0.05879 -0.25274 -0.44991 0.35985 0.09559 186 22 H 1S -0.01198 0.03041 0.10092 0.04125 -0.07688 187 2S -0.05026 0.04603 0.15731 0.01839 -0.04762 188 23 H 1S 0.01222 -0.03077 0.10027 0.04122 -0.07740 189 2S 0.05077 -0.04654 0.15656 0.01850 -0.04765 131 132 133 134 135 V V V V V Eigenvalues -- 1.75632 1.76378 1.78710 1.85412 1.86717 1 1 C 1S -0.00006 0.00630 -0.04570 -0.00007 -0.03385 2 2S -0.00060 0.07932 -0.69053 -0.00080 -0.32392 3 2PX -0.00018 -0.05931 0.05875 0.00011 0.07135 4 2PY 0.03814 -0.00014 0.00002 0.00962 -0.00027 5 2PZ -0.00033 -0.05746 -0.01961 0.00001 0.00130 6 3S 0.00432 0.17693 2.29742 0.00267 1.07494 7 3PX -0.00060 0.09048 -0.56002 -0.00115 -0.67905 8 3PY 0.02996 -0.00013 0.00030 0.01269 -0.00022 9 3PZ -0.00019 0.01109 -0.60041 -0.00027 0.04251 10 4XX -0.00036 -0.14176 0.13100 0.00044 0.26183 11 4YY 0.00087 0.24483 0.02662 -0.00064 -0.44395 12 4ZZ -0.00042 -0.09499 -0.13738 0.00026 0.21975 13 4XY 0.03015 0.00006 -0.00009 0.01170 -0.00037 14 4XZ -0.00058 -0.17238 0.17315 0.00041 0.22758 15 4YZ 0.00423 0.00011 0.00009 -0.04279 -0.00022 16 2 C 1S 0.03257 -0.00304 0.00619 -0.00554 0.01968 17 2S 0.39696 -0.05906 0.03038 -0.00236 0.30460 18 2PX -0.11045 -0.07983 0.05369 -0.03852 0.14798 19 2PY 0.03975 0.08304 0.00267 0.01460 0.04859 20 2PZ -0.07958 -0.02609 -0.02068 -0.02298 0.19107 21 3S -1.19668 -0.35529 0.21344 0.21500 -0.38036 22 3PX 1.18293 -0.00275 0.10588 0.34569 -0.06478 23 3PY 0.01378 -0.53611 0.20119 -0.00245 -0.08781 24 3PZ 0.68826 0.23611 -0.02555 0.47446 -0.14325 25 4XX -0.02864 0.06335 0.00692 0.00782 -0.11115 26 4YY -0.00477 -0.02785 0.02223 -0.01065 0.14208 27 4ZZ 0.06579 -0.02820 -0.01873 -0.00021 -0.04244 28 4XY 0.05399 -0.16183 0.04372 0.00019 0.22693 29 4XZ 0.00702 -0.09875 0.07653 0.00063 -0.25885 30 4YZ -0.11166 -0.00512 -0.05135 -0.02826 0.22549 31 3 C 1S -0.03244 -0.00287 0.00620 0.00562 0.01963 32 2S -0.39558 -0.05704 0.03085 0.00351 0.30416 33 2PX 0.10984 -0.08050 0.05358 0.03900 0.14763 34 2PY 0.03893 -0.08318 -0.00275 0.01452 -0.04947 35 2PZ 0.07961 -0.02666 -0.02067 0.02349 0.19082 36 3S 1.18915 -0.36018 0.21173 -0.21620 -0.37898 37 3PX -1.18244 0.00589 0.10580 -0.34588 -0.06083 38 3PY 0.02013 0.53706 -0.20166 -0.00212 0.08679 39 3PZ -0.68716 0.24110 -0.02556 -0.47487 -0.14123 40 4XX 0.02913 0.06330 0.00686 -0.00805 -0.11116 41 4YY 0.00490 -0.02792 0.02216 0.01105 0.14223 42 4ZZ -0.06627 -0.02793 -0.01864 0.00015 -0.04270 43 4XY 0.05548 0.16154 -0.04374 -0.00043 -0.22573 44 4XZ -0.00793 -0.09864 0.07658 -0.00150 -0.25828 45 4YZ -0.11192 0.00581 0.05145 -0.02882 -0.22483 46 4 H 1S -0.00029 0.01043 -0.04115 -0.00046 -0.30846 47 2S -0.00042 0.02169 -0.11723 -0.00029 -0.14896 48 5 H 1S 0.23081 0.11784 -0.10829 0.05037 0.28323 49 2S 0.51156 0.31149 -0.03106 0.18194 -0.07334 50 6 H 1S -0.22924 0.11934 -0.10825 -0.04966 0.28277 51 2S -0.50848 0.31486 -0.03086 -0.18213 -0.07268 52 7 H 1S -0.00033 -0.00015 -0.22863 -0.00026 -0.09207 53 2S -0.00032 -0.05660 -0.16393 0.00010 0.16181 54 8 O 1S -0.01104 -0.00108 0.03605 -0.00669 0.00864 55 2S -0.23807 0.03418 0.53937 -0.07367 0.24056 56 2PX 0.00677 -0.01060 0.00138 -0.00241 -0.05454 57 2PY -0.00658 0.06520 -0.00128 0.01653 0.05512 58 2PZ 0.02895 0.02561 -0.02697 0.00786 0.02028 59 3S 0.80267 -0.00675 -1.80024 0.40630 -0.60628 60 3PX -0.11819 -0.18148 -0.03981 -0.09168 0.15290 61 3PY 0.07651 -0.22676 -0.45817 0.02596 -0.21651 62 3PZ -0.11254 -0.21281 0.00698 -0.06010 -0.06227 63 4XX -0.10465 -0.02596 0.10914 0.02269 -0.00592 64 4YY -0.06259 -0.07184 0.28630 -0.05892 0.10282 65 4ZZ 0.01776 0.11652 -0.05049 -0.00980 0.05522 66 4XY 0.06040 0.10435 -0.12060 0.00137 -0.00976 67 4XZ -0.00343 0.02999 0.18238 -0.01224 -0.09924 68 4YZ -0.04462 0.04024 0.08411 0.02119 -0.13419 69 9 O 1S 0.01107 -0.00117 0.03605 0.00674 0.00854 70 2S 0.23914 0.03217 0.53966 0.07486 0.23970 71 2PX -0.00674 -0.01051 0.00134 0.00222 -0.05483 72 2PY -0.00730 -0.06504 0.00118 0.01637 -0.05566 73 2PZ -0.02864 0.02575 -0.02698 -0.00784 0.02029 74 3S -0.80489 -0.00019 -1.80092 -0.40947 -0.60182 75 3PX 0.11567 -0.18248 -0.03942 0.09208 0.15264 76 3PY 0.07962 0.22604 0.45843 0.02683 0.21675 77 3PZ 0.10992 -0.21349 0.00737 0.05993 -0.06279 78 4XX 0.10483 -0.02675 0.10939 -0.02269 -0.00566 79 4YY 0.06236 -0.07225 0.28627 0.05947 0.10096 80 4ZZ -0.01705 0.11643 -0.05054 0.00994 0.05604 81 4XY 0.05968 -0.10475 0.12057 0.00157 0.00893 82 4XZ 0.00356 0.02971 0.18251 0.01209 -0.09871 83 4YZ -0.04501 -0.04016 -0.08401 0.02157 0.13375 84 10 C 1S 0.02316 0.00048 0.00813 0.01854 0.00389 85 2S 0.23368 0.09162 0.10266 0.02191 0.02762 86 2PX -0.01447 -0.03949 0.08583 0.05061 0.01013 87 2PY 0.00985 -0.01918 -0.12568 0.09458 0.06199 88 2PZ 0.03766 -0.10138 0.08786 0.05177 -0.02822 89 3S -2.08733 0.18530 -0.44192 -1.29473 -0.17838 90 3PX 0.46396 -0.20813 0.06397 0.30926 -0.15524 91 3PY 0.17664 -0.17284 0.26229 0.47824 -0.26597 92 3PZ 1.35465 -0.33510 0.34094 0.63346 -0.08322 93 4XX -0.06135 0.09337 0.05609 0.08965 0.02753 94 4YY -0.00656 -0.09511 -0.08863 -0.12881 0.08328 95 4ZZ 0.03607 -0.01081 0.05459 0.00336 -0.12668 96 4XY 0.02797 -0.09503 0.12415 -0.02667 -0.02734 97 4XZ 0.03809 -0.08408 0.16833 0.11316 -0.08700 98 4YZ -0.02151 -0.16539 0.00862 0.02600 0.02100 99 11 C 1S -0.02315 0.00062 0.00813 -0.01854 0.00398 100 2S -0.23318 0.09305 0.10257 -0.02205 0.02795 101 2PX 0.01438 -0.03962 0.08592 -0.05053 0.01018 102 2PY 0.00973 0.01919 0.12559 0.09443 -0.06256 103 2PZ -0.03819 -0.10114 0.08797 -0.05166 -0.02809 104 3S 2.08815 0.17243 -0.44217 1.29499 -0.18532 105 3PX -0.46614 -0.20548 0.06421 -0.30960 -0.15335 106 3PY 0.17927 0.17209 -0.26278 0.47891 0.26437 107 3PZ -1.35668 -0.32657 0.34079 -0.63321 -0.07940 108 4XX 0.06229 0.09311 0.05615 -0.08977 0.02756 109 4YY 0.00624 -0.09529 -0.08862 0.12917 0.08286 110 4ZZ -0.03673 -0.01050 0.05449 -0.00366 -0.12634 111 4XY 0.02875 0.09484 -0.12431 -0.02650 0.02736 112 4XZ -0.03819 -0.08380 0.16828 -0.11292 -0.08682 113 4YZ -0.02080 0.16547 -0.00873 0.02582 -0.02115 114 12 C 1S 0.02971 0.00769 -0.01409 0.00013 -0.00122 115 2S 0.49217 0.37936 -0.11946 -0.18759 0.08845 116 2PX -0.06511 -0.11709 -0.10733 -0.03817 -0.06718 117 2PY 0.11832 0.14475 -0.01717 -0.06746 0.10965 118 2PZ -0.13216 -0.15621 -0.05690 0.06603 0.02065 119 3S -1.24048 -0.87266 0.62284 -0.33439 -0.11815 120 3PX -0.67080 0.29015 0.13567 0.22931 0.36226 121 3PY -0.76102 -0.94218 0.56847 -0.53500 -0.30175 122 3PZ -0.69150 0.05040 0.28723 -0.69419 0.00579 123 4XX 0.12807 0.01208 0.00680 -0.29622 0.04195 124 4YY 0.03002 -0.04426 0.02530 0.16246 -0.07582 125 4ZZ -0.10906 0.02017 -0.01635 0.14594 0.07349 126 4XY -0.09040 0.16834 0.10864 0.06717 0.12171 127 4XZ -0.04356 -0.09456 -0.09469 0.16235 -0.08273 128 4YZ -0.05111 0.05785 0.17820 -0.40550 -0.12576 129 13 C 1S 0.11939 -0.01001 0.00649 0.01887 -0.00258 130 2S 1.51735 -0.24094 -0.00942 -0.03136 -0.15071 131 2PX 0.17287 0.03661 0.06620 0.00073 -0.01761 132 2PY -0.05983 -0.20195 -0.11792 -0.03571 -0.06353 133 2PZ 0.03803 0.02730 0.04990 -0.13604 0.02526 134 3S -4.86059 0.69275 -0.12417 -0.11946 0.38998 135 3PX -0.42851 0.14678 -0.11800 -0.61139 0.03983 136 3PY -0.99589 0.28414 0.03277 0.16209 0.02132 137 3PZ -0.13881 0.18902 -0.19267 1.32543 0.12985 138 4XX -0.02549 -0.05614 -0.14079 0.19514 -0.02348 139 4YY -0.03234 0.16108 0.28481 -0.04721 0.08080 140 4ZZ 0.11542 -0.08595 -0.14121 -0.12650 -0.03621 141 4XY 0.13776 0.36174 -0.06059 -0.00778 0.13173 142 4XZ 0.16500 0.08230 -0.21275 0.21239 -0.05636 143 4YZ -0.01476 0.21436 0.07008 0.25387 -0.03449 144 14 C 1S -0.11943 -0.00936 0.00649 -0.01888 -0.00246 145 2S -1.51869 -0.23239 -0.00942 0.03113 -0.14984 146 2PX -0.17279 0.03777 0.06631 -0.00080 -0.01732 147 2PY -0.05854 0.20220 0.11788 -0.03573 0.06355 148 2PZ -0.03784 0.02779 0.04985 0.13613 0.02496 149 3S 4.86390 0.66649 -0.12392 0.12025 0.38771 150 3PX 0.42855 0.14525 -0.11833 0.61156 0.03712 151 3PY -0.99817 -0.27853 -0.03268 0.16231 -0.02108 152 3PZ 0.14006 0.18653 -0.19178 -1.32491 0.13407 153 4XX 0.02515 -0.05699 -0.14066 -0.19519 -0.02316 154 4YY 0.03323 0.16140 0.28477 0.04722 0.08080 155 4ZZ -0.11588 -0.08513 -0.14130 0.12651 -0.03647 156 4XY 0.13563 -0.36246 0.06092 -0.00747 -0.13132 157 4XZ -0.16450 0.08299 -0.21267 -0.21262 -0.05579 158 4YZ -0.01533 -0.21388 -0.06992 0.25454 0.03395 159 15 C 1S -0.02974 0.00792 -0.01409 -0.00012 -0.00116 160 2S -0.49071 0.38308 -0.11954 0.18758 0.08880 161 2PX 0.06457 -0.11735 -0.10742 0.03808 -0.06741 162 2PY 0.11721 -0.14546 0.01727 -0.06765 -0.10986 163 2PZ 0.13154 -0.15723 -0.05689 -0.06584 0.02069 164 3S 1.23812 -0.88234 0.62277 0.33414 -0.12212 165 3PX 0.67345 0.28612 0.13588 -0.22877 0.36309 166 3PY -0.75500 0.94708 -0.56824 -0.53486 0.30486 167 3PZ 0.68978 0.04781 0.28674 0.69338 0.00316 168 4XX -0.12805 0.01314 0.00656 0.29633 0.04127 169 4YY -0.03036 -0.04415 0.02568 -0.16216 -0.07600 170 4ZZ 0.10937 0.01928 -0.01651 -0.14620 0.07438 171 4XY -0.09106 -0.16763 -0.10861 0.06690 -0.12188 172 4XZ 0.04264 -0.09500 -0.09473 -0.16250 -0.08235 173 4YZ -0.05134 -0.05797 -0.17801 -0.40509 0.12686 174 16 H 1S -0.11219 0.25276 -0.19324 -0.13843 0.13897 175 2S -0.30648 0.10139 -0.09232 -0.21629 0.10229 176 17 H 1S 0.11376 0.25215 -0.19330 0.13832 0.13826 177 2S 0.30762 0.09958 -0.09239 0.21642 0.10133 178 18 H 1S -0.08236 -0.07595 0.05815 -0.17910 0.02823 179 2S -0.14209 -0.26669 0.13989 -0.17171 -0.11254 180 19 H 1S 0.37101 -0.02328 -0.00461 0.34077 0.02791 181 2S 0.29027 -0.01881 -0.03826 0.43363 -0.00690 182 20 H 1S -0.37076 -0.02161 -0.00448 -0.34060 0.02922 183 2S -0.29023 -0.01797 -0.03794 -0.43362 -0.00565 184 21 H 1S 0.08135 -0.07617 0.05796 0.17935 0.02806 185 2S 0.13987 -0.26744 0.13972 0.17130 -0.11349 186 22 H 1S -0.43966 -0.06548 0.04338 0.16870 -0.10118 187 2S -0.20371 -0.02829 -0.00382 0.32014 -0.01295 188 23 H 1S 0.43927 -0.06822 0.04347 -0.16898 -0.10080 189 2S 0.20366 -0.02982 -0.00356 -0.32023 -0.01181 136 137 138 139 140 V V V V V Eigenvalues -- 1.89052 1.90426 1.93703 1.97109 1.98524 1 1 C 1S 0.00000 -0.01575 0.00001 -0.00538 0.00009 2 2S -0.00011 -0.14263 -0.00012 0.08526 0.00018 3 2PX 0.00017 -0.00066 0.00013 -0.06927 0.00023 4 2PY 0.03098 0.00001 0.35133 0.00015 0.03412 5 2PZ 0.00003 -0.00915 0.00015 0.02612 -0.00001 6 3S 0.00016 0.49609 0.00010 -0.22051 -0.00146 7 3PX -0.00104 0.03398 -0.00031 0.18222 -0.00054 8 3PY 0.14617 0.00029 -0.26270 -0.00024 -0.07195 9 3PZ 0.00045 -0.16107 -0.00002 0.12065 0.00041 10 4XX 0.00043 0.02381 0.00026 -0.16810 0.00007 11 4YY -0.00060 -0.04622 -0.00059 0.00754 0.00044 12 4ZZ 0.00023 0.02668 0.00037 0.14080 -0.00047 13 4XY -0.05418 -0.00018 0.55431 0.00030 0.09351 14 4XZ 0.00042 -0.03374 0.00041 -0.09725 0.00056 15 4YZ -0.06918 -0.00021 0.45051 0.00022 0.10979 16 2 C 1S -0.00347 0.00067 0.00494 -0.00406 -0.01351 17 2S -0.07576 0.25146 -0.11719 0.15173 -0.24638 18 2PX -0.01222 -0.01375 -0.07994 -0.03117 0.04013 19 2PY 0.18495 -0.00961 0.04716 -0.14472 0.01688 20 2PZ -0.01149 0.00920 -0.05688 -0.04778 -0.03073 21 3S -0.41261 -0.23362 0.03601 0.15630 0.15850 22 3PX 0.33820 -0.07182 0.07315 -0.11627 -0.42646 23 3PY 0.94794 0.07508 -0.17341 0.47649 0.66195 24 3PZ -0.26425 -0.16738 0.02698 -0.25823 -0.14334 25 4XX 0.03650 -0.11224 0.03631 -0.03009 0.05166 26 4YY -0.06148 -0.01232 -0.08660 -0.14432 -0.02637 27 4ZZ 0.02003 0.10239 0.01307 0.19477 -0.02029 28 4XY -0.26761 -0.04002 -0.05310 -0.05569 -0.12598 29 4XZ 0.17883 -0.05301 0.11649 0.13492 0.05991 30 4YZ -0.04182 -0.17493 0.00055 -0.28980 0.05821 31 3 C 1S 0.00350 0.00073 -0.00491 -0.00397 0.01355 32 2S 0.07524 0.25235 0.11745 0.15380 0.24464 33 2PX 0.01281 -0.01379 0.08006 -0.03138 -0.04057 34 2PY 0.18430 0.01014 0.04687 0.14489 0.01632 35 2PZ 0.01219 0.00934 0.05708 -0.04742 0.03078 36 3S 0.41279 -0.23541 -0.03683 0.15186 -0.16019 37 3PX -0.33724 -0.07410 -0.07333 -0.11646 0.42804 38 3PY 0.94905 -0.07196 -0.17283 -0.47396 0.66538 39 3PZ 0.26573 -0.16793 -0.02727 -0.25857 0.14582 40 4XX -0.03694 -0.11241 -0.03665 -0.03042 -0.05116 41 4YY 0.06272 -0.01244 0.08699 -0.14466 0.02670 42 4ZZ -0.02094 0.10255 -0.01316 0.19521 0.01948 43 4XY -0.26840 0.03912 -0.05305 0.05464 -0.12715 44 4XZ -0.17979 -0.05342 -0.11683 0.13465 -0.05953 45 4YZ -0.04309 0.17481 0.00055 0.28983 0.05616 46 4 H 1S -0.00034 -0.02459 -0.00006 -0.09239 0.00052 47 2S -0.00014 -0.01432 -0.00005 -0.01820 -0.00009 48 5 H 1S -0.30592 -0.15575 0.00021 -0.37456 -0.21572 49 2S -0.23956 0.01117 0.04305 -0.15686 -0.20496 50 6 H 1S 0.30762 -0.15469 0.00008 -0.37348 0.21870 51 2S 0.23971 0.01180 -0.04295 -0.15585 0.20620 52 7 H 1S 0.00008 -0.11108 0.00005 0.07160 0.00050 53 2S 0.00052 -0.09816 0.00009 -0.06344 0.00048 54 8 O 1S -0.01889 -0.00813 0.02562 -0.00950 0.00050 55 2S -0.03422 0.07595 -0.16509 -0.07353 0.03093 56 2PX -0.00790 -0.02299 -0.19921 0.00803 -0.03774 57 2PY 0.21127 0.02380 -0.23259 -0.02858 0.02742 58 2PZ 0.05708 -0.04385 -0.16144 -0.01298 -0.00336 59 3S 0.43297 -0.03037 -0.04637 0.33613 -0.08578 60 3PX -0.04815 -0.11823 0.25690 -0.04685 -0.01721 61 3PY -0.30401 -0.02388 0.21465 0.22791 -0.15598 62 3PZ -0.18542 0.02003 0.19891 0.04523 -0.03259 63 4XX 0.08928 -0.05321 -0.07990 0.00590 0.02565 64 4YY -0.44916 0.01410 0.18438 -0.01298 -0.09257 65 4ZZ 0.25676 0.04404 -0.08506 -0.05348 0.05803 66 4XY 0.25097 -0.04966 0.17955 -0.03861 0.10202 67 4XZ 0.17805 -0.05443 0.08296 -0.05657 0.07702 68 4YZ 0.11357 0.04849 0.14705 -0.04453 0.08067 69 9 O 1S 0.01895 -0.00802 -0.02563 -0.00946 -0.00040 70 2S 0.03487 0.07661 0.16509 -0.07304 -0.03247 71 2PX 0.00774 -0.02309 0.19899 0.00825 0.03823 72 2PY 0.21114 -0.02301 -0.23287 0.02875 0.02772 73 2PZ -0.05680 -0.04420 0.16123 -0.01302 0.00392 74 3S -0.43523 -0.03413 0.04666 0.33402 0.08723 75 3PX 0.04946 -0.11728 -0.25670 -0.04636 0.01714 76 3PY -0.30340 0.02309 0.21498 -0.22834 -0.15558 77 3PZ 0.18525 0.02121 -0.19882 0.04577 0.03155 78 4XX -0.08896 -0.05329 0.07994 0.00612 -0.02550 79 4YY 0.44906 0.01587 -0.18466 -0.01231 0.09193 80 4ZZ -0.25643 0.04307 0.08532 -0.05394 -0.05781 81 4XY 0.25104 0.05055 0.17936 0.03934 0.10162 82 4XZ -0.17796 -0.05489 -0.08288 -0.05692 -0.07582 83 4YZ 0.11468 -0.04827 0.14689 0.04483 0.08089 84 10 C 1S 0.00030 0.00748 0.00070 -0.00313 -0.00181 85 2S 0.01031 0.26880 -0.03602 -0.15750 -0.01233 86 2PX -0.01736 0.00395 -0.00681 -0.02021 0.00953 87 2PY 0.06910 -0.06843 0.05580 0.12044 -0.20197 88 2PZ -0.01004 -0.04638 0.00112 0.00872 0.04268 89 3S -0.21919 -0.46186 -0.02383 0.36781 0.05033 90 3PX 0.11710 0.10745 0.15324 0.04145 -0.20993 91 3PY -0.07671 0.04142 0.05974 -0.08838 0.44175 92 3PZ 0.09492 0.23110 0.16585 -0.01642 -0.57751 93 4XX -0.05541 0.19067 0.00226 0.01238 0.07479 94 4YY -0.00492 -0.18464 -0.02684 0.19342 0.05107 95 4ZZ 0.08152 0.06959 0.02611 -0.20004 -0.14464 96 4XY 0.05949 0.10872 -0.00278 0.05781 -0.08897 97 4XZ -0.05547 -0.19276 0.02362 -0.04214 -0.08945 98 4YZ 0.05739 0.11999 0.03365 0.21501 -0.16176 99 11 C 1S -0.00029 0.00748 -0.00068 -0.00314 0.00182 100 2S -0.01093 0.26890 0.03617 -0.15752 0.01315 101 2PX 0.01747 0.00398 0.00685 -0.02028 -0.00936 102 2PY 0.06885 0.06859 0.05583 -0.12105 -0.20165 103 2PZ 0.01016 -0.04633 -0.00112 0.00850 -0.04284 104 3S 0.21944 -0.46266 0.02330 0.36828 -0.05187 105 3PX -0.11782 0.10762 -0.15331 0.04198 0.20962 106 3PY -0.07595 -0.04211 0.06004 0.09011 0.44110 107 3PZ -0.09551 0.23163 -0.16573 -0.01473 0.57822 108 4XX 0.05494 0.19067 -0.00214 0.01210 -0.07475 109 4YY 0.00562 -0.18444 0.02675 0.19351 -0.05140 110 4ZZ -0.08205 0.06934 -0.02611 -0.19979 0.14493 111 4XY 0.05979 -0.10849 -0.00277 -0.05795 -0.08918 112 4XZ 0.05592 -0.19280 -0.02380 -0.04205 0.09012 113 4YZ 0.05797 -0.12003 0.03373 -0.21526 -0.16151 114 12 C 1S 0.00549 -0.00199 0.00838 0.00248 -0.03296 115 2S 0.08146 0.11442 0.05063 0.27138 -0.52068 116 2PX -0.04033 -0.02918 -0.01708 0.01377 -0.00738 117 2PY 0.08824 0.01557 0.02846 0.12634 -0.12714 118 2PZ 0.01132 0.05071 -0.00608 0.12327 0.05410 119 3S -0.14541 0.08124 -0.38929 -0.41733 1.69023 120 3PX 0.10223 0.11241 0.12874 0.00652 0.09582 121 3PY -0.20515 0.23574 -0.07064 -0.07269 -0.29739 122 3PZ -0.24452 0.21086 0.09587 -0.25905 -0.09180 123 4XX -0.00314 0.13776 0.04611 -0.02533 -0.08090 124 4YY -0.15946 0.01396 -0.10214 0.03284 0.41071 125 4ZZ 0.15426 -0.09265 0.05848 0.04100 -0.27205 126 4XY 0.02640 0.03328 -0.00645 0.17003 -0.14413 127 4XZ -0.02944 -0.23856 0.03447 -0.04947 -0.06381 128 4YZ 0.00678 -0.00934 -0.04586 -0.27053 0.15075 129 13 C 1S 0.00962 -0.02632 -0.00216 0.00670 -0.00629 130 2S 0.18944 0.13436 -0.08224 -0.13221 -0.09565 131 2PX 0.06400 0.01627 -0.01351 0.01031 -0.03492 132 2PY 0.02029 0.11053 0.03160 -0.10310 -0.10330 133 2PZ 0.00790 -0.00989 -0.01195 0.01932 0.01878 134 3S -0.43386 0.25641 0.31099 0.07547 0.26598 135 3PX -0.40931 -0.01951 0.05342 -0.13298 0.29562 136 3PY -0.12499 -0.29093 -0.12268 0.11765 0.70599 137 3PZ 0.23557 -0.10227 0.09646 0.17272 -0.28273 138 4XX -0.01443 0.19028 0.01156 -0.09968 -0.00910 139 4YY 0.01157 -0.34640 -0.00058 0.23051 -0.02024 140 4ZZ -0.00424 0.16554 -0.01140 -0.12164 0.05375 141 4XY -0.10566 0.00928 -0.06113 0.10992 0.24015 142 4XZ -0.05510 -0.22563 -0.00648 -0.05934 0.14078 143 4YZ 0.01166 0.18016 -0.03130 -0.15559 0.12787 144 14 C 1S -0.00954 -0.02642 0.00216 0.00671 0.00621 145 2S -0.19024 0.13270 0.08233 -0.13194 0.09659 146 2PX -0.06411 0.01587 0.01352 0.01051 0.03495 147 2PY 0.02078 -0.11059 0.03153 0.10276 -0.10374 148 2PZ -0.00782 -0.00990 0.01195 0.01930 -0.01863 149 3S 0.43383 0.26210 -0.31100 0.07486 -0.26579 150 3PX 0.40936 -0.01680 -0.05358 -0.13387 -0.29544 151 3PY -0.12601 0.29000 -0.12254 -0.11530 0.70688 152 3PZ -0.23515 -0.10317 -0.09655 0.17343 0.28256 153 4XX 0.01369 0.19047 -0.01153 -0.09976 0.00968 154 4YY -0.01015 -0.34633 0.00052 0.23060 0.01863 155 4ZZ 0.00361 0.16530 0.01146 -0.12176 -0.05284 156 4XY -0.10583 -0.00970 -0.06120 -0.10889 0.23989 157 4XZ 0.05547 -0.22554 0.00627 -0.05972 -0.14118 158 4YZ 0.01227 -0.18009 -0.03143 0.15610 0.12784 159 15 C 1S -0.00551 -0.00195 -0.00841 0.00260 0.03291 160 2S -0.08177 0.11489 -0.05069 0.27340 0.52008 161 2PX 0.04032 -0.02893 0.01702 0.01382 0.00706 162 2PY 0.08803 -0.01539 0.02838 -0.12674 -0.12682 163 2PZ -0.01150 0.05060 0.00610 0.12301 -0.05455 164 3S 0.14580 0.07829 0.38993 -0.42335 -1.68844 165 3PX -0.10192 0.11189 -0.12849 0.00594 -0.09471 166 3PY -0.20437 -0.23546 -0.07051 0.07139 -0.29747 167 3PZ 0.24412 0.21204 -0.09587 -0.25835 0.09189 168 4XX 0.00283 0.13788 -0.04597 -0.02535 0.08037 169 4YY 0.15903 0.01429 0.10203 0.03152 -0.41063 170 4ZZ -0.15368 -0.09315 -0.05852 0.04209 0.27231 171 4XY 0.02635 -0.03293 -0.00638 -0.17044 -0.14406 172 4XZ 0.03007 -0.23823 -0.03464 -0.04920 0.06329 173 4YZ 0.00703 0.00939 -0.04579 0.27097 0.14965 174 16 H 1S -0.04653 -0.06453 -0.09336 -0.09393 0.23726 175 2S 0.01082 -0.00723 -0.05297 -0.00713 0.03965 176 17 H 1S 0.04717 -0.06450 0.09352 -0.09461 -0.23743 177 2S -0.01065 -0.00744 0.05302 -0.00720 -0.03948 178 18 H 1S 0.09043 0.01121 0.10168 0.08917 -0.59804 179 2S -0.10364 0.10286 -0.02381 -0.00353 -0.13177 180 19 H 1S 0.11478 -0.26831 0.00555 0.16556 -0.12261 181 2S 0.05110 -0.02301 -0.03376 0.00795 0.03149 182 20 H 1S -0.11385 -0.26905 -0.00563 0.16586 0.12188 183 2S -0.05113 -0.02362 0.03375 0.00786 -0.03145 184 21 H 1S -0.09030 0.01118 -0.10171 0.09103 0.59742 185 2S 0.10317 0.10305 0.02378 -0.00273 0.13160 186 22 H 1S 0.03995 -0.20375 0.02109 -0.07859 -0.08853 187 2S 0.11499 0.02228 0.04767 -0.06954 -0.22788 188 23 H 1S -0.03956 -0.20380 -0.02122 -0.07835 0.08795 189 2S -0.11508 0.02193 -0.04766 -0.06878 0.22808 141 142 143 144 145 V V V V V Eigenvalues -- 1.99433 2.01698 2.02782 2.02907 2.07050 1 1 C 1S -0.03453 0.01475 -0.05083 0.00093 -0.02308 2 2S -0.13516 0.10436 -0.09116 0.00144 -0.08909 3 2PX -0.05070 0.07527 -0.11911 0.00213 -0.01954 4 2PY 0.00001 0.00016 0.00135 0.06439 0.00007 5 2PZ -0.00091 -0.03314 -0.14991 0.00299 0.00125 6 3S 0.75028 -0.66205 1.60579 -0.02920 0.54191 7 3PX 0.12718 0.70993 0.08408 -0.00277 -0.44187 8 3PY -0.00004 0.00001 -0.00055 -0.03049 -0.00004 9 3PZ -0.36985 -0.53854 -0.32877 0.00703 0.25017 10 4XX 0.14538 0.32232 0.15186 -0.00342 -0.11790 11 4YY -0.27910 -0.03733 -0.11969 0.00221 -0.08537 12 4ZZ 0.12584 -0.29008 0.01037 0.00041 0.19571 13 4XY 0.00005 0.00009 0.00213 0.10088 0.00011 14 4XZ -0.10462 -0.03863 -0.28400 0.00547 -0.05883 15 4YZ 0.00005 0.00021 0.00051 0.02504 -0.00014 16 2 C 1S -0.01180 0.00919 0.00844 -0.00600 0.00510 17 2S 0.15358 0.12344 0.29587 -0.18837 0.19546 18 2PX 0.15850 -0.04941 -0.04382 0.02251 0.02182 19 2PY -0.04549 0.06727 -0.26886 0.00237 -0.05639 20 2PZ 0.04243 -0.01026 0.06759 -0.07147 0.03417 21 3S 0.66185 -0.56649 -0.19713 0.95821 -0.14951 22 3PX -0.31814 0.13792 0.19772 0.59392 -0.12787 23 3PY 0.65574 -0.22290 0.23249 -0.41630 0.18615 24 3PZ -0.25754 -0.23629 0.03794 0.84703 -0.27688 25 4XX -0.08060 -0.06981 0.33007 -0.03524 -0.04023 26 4YY 0.01036 0.18946 -0.46452 0.00431 -0.03182 27 4ZZ 0.07702 -0.19470 0.17830 0.09055 0.03620 28 4XY -0.19408 0.05148 0.11457 0.02595 -0.02228 29 4XZ -0.22282 0.15182 0.04111 -0.15337 0.12967 30 4YZ -0.25972 -0.06082 0.18296 -0.05681 -0.08928 31 3 C 1S -0.01168 0.00925 0.00863 0.00561 0.00511 32 2S 0.15450 0.12524 0.30271 0.17643 0.19608 33 2PX 0.15845 -0.04972 -0.04436 -0.02043 0.02172 34 2PY 0.04535 -0.06740 0.26890 -0.00769 0.05630 35 2PZ 0.04246 -0.00993 0.07055 0.06877 0.03435 36 3S 0.66069 -0.57444 -0.23139 -0.94648 -0.15257 37 3PX -0.31687 0.13538 0.17474 -0.60190 -0.12951 38 3PY -0.65272 0.22025 -0.24707 -0.40817 -0.18703 39 3PZ -0.25616 -0.24076 0.00602 -0.84723 -0.27860 40 4XX -0.08067 -0.06991 0.33101 0.02288 -0.04029 41 4YY 0.00993 0.18936 -0.46391 0.01283 -0.03201 42 4ZZ 0.07774 -0.19494 0.17451 -0.09659 0.03628 43 4XY 0.19365 -0.05149 -0.11386 0.03086 0.02218 44 4XZ -0.22344 0.15268 0.04646 0.15066 0.13014 45 4YZ 0.26018 0.06107 -0.18574 -0.04959 0.08899 46 4 H 1S -0.12644 0.47048 -0.16753 0.00231 -0.34517 47 2S 0.10062 0.25245 -0.04942 0.00054 -0.05269 48 5 H 1S -0.41018 -0.00577 0.24371 0.11681 -0.15228 49 2S -0.29754 0.10365 -0.10017 0.27620 -0.09792 50 6 H 1S -0.40900 -0.00644 0.23929 -0.12672 -0.15254 51 2S -0.29650 0.10258 -0.11033 -0.27285 -0.09832 52 7 H 1S -0.28738 -0.33678 -0.45620 0.00921 0.07943 53 2S -0.18202 -0.17717 -0.18597 0.00373 0.12478 54 8 O 1S -0.01185 -0.01230 0.02754 -0.00584 -0.00094 55 2S 0.43074 -0.26353 0.26453 -0.20504 0.12674 56 2PX -0.12034 0.09710 0.23793 -0.01925 -0.02270 57 2PY 0.08137 -0.03047 0.04937 -0.07854 0.01132 58 2PZ -0.11675 -0.08472 0.10949 0.04697 0.07618 59 3S -0.69177 0.78508 -0.98590 0.77130 -0.19446 60 3PX 0.10918 -0.29538 -0.41462 -0.11932 0.03413 61 3PY -0.04470 0.19761 -0.38556 0.20890 -0.03329 62 3PZ 0.22957 0.28889 -0.15259 -0.15028 -0.21699 63 4XX -0.03199 -0.09334 0.01347 -0.05454 -0.01101 64 4YY 0.13193 -0.12608 0.05299 -0.01983 0.06615 65 4ZZ 0.02968 0.08258 0.10235 -0.03022 -0.02856 66 4XY -0.10731 -0.18760 -0.21083 -0.00562 0.00027 67 4XZ -0.18636 -0.02575 0.02321 0.06233 0.02957 68 4YZ 0.05512 0.25422 -0.04973 -0.01241 -0.12302 69 9 O 1S -0.01184 -0.01225 0.02774 0.00480 -0.00092 70 2S 0.43036 -0.26217 0.27189 0.19642 0.12750 71 2PX -0.12011 0.09708 0.23862 0.00948 -0.02282 72 2PY -0.08098 0.03007 -0.05239 -0.07674 -0.01153 73 2PZ -0.11668 -0.08491 0.10762 -0.05110 0.07606 74 3S -0.69103 0.78024 -1.01392 -0.73705 -0.19685 75 3PX 0.10916 -0.29438 -0.40993 0.13668 0.03472 76 3PY 0.04369 -0.19645 0.39307 0.19450 0.03397 77 3PZ 0.22975 0.28951 -0.14648 0.15553 -0.21653 78 4XX -0.03193 -0.09291 0.01561 0.05445 -0.01082 79 4YY 0.13218 -0.12571 0.05368 0.01850 0.06616 80 4ZZ 0.02929 0.08247 0.10331 0.02576 -0.02840 81 4XY 0.10785 0.18751 0.21078 -0.01430 -0.00020 82 4XZ -0.18646 -0.02581 0.02090 -0.06342 0.02965 83 4YZ -0.05474 -0.25448 0.04939 -0.01350 0.12294 84 10 C 1S -0.00880 0.01727 0.00405 0.01264 -0.00982 85 2S -0.11859 0.06748 0.09374 0.56650 -0.21881 86 2PX -0.04111 -0.06289 -0.02098 -0.05430 0.02108 87 2PY -0.02832 -0.08321 -0.03425 -0.08983 -0.02173 88 2PZ 0.00699 -0.02352 -0.01461 -0.17267 0.06344 89 3S 0.24566 -0.52997 -0.20697 -1.97671 0.04767 90 3PX 0.05132 0.10558 0.01252 0.39461 -0.17929 91 3PY 0.06116 0.03616 -0.01143 0.86913 -0.03677 92 3PZ -0.19255 0.23580 0.02125 0.93888 -0.31343 93 4XX -0.07144 0.29047 0.08305 -0.02021 -0.12734 94 4YY -0.05792 -0.10117 -0.07428 0.11744 -0.05701 95 4ZZ 0.11223 -0.10181 0.00429 -0.11435 0.17776 96 4XY -0.09995 -0.13859 -0.06152 0.05729 -0.09694 97 4XZ -0.05259 -0.12089 -0.06619 -0.06074 0.08439 98 4YZ -0.12791 -0.12912 -0.01313 -0.09891 -0.30222 99 11 C 1S -0.00878 0.01721 0.00356 -0.01288 -0.00983 100 2S -0.11803 0.06539 0.07178 -0.57009 -0.21905 101 2PX -0.04116 -0.06266 -0.01885 0.05525 0.02112 102 2PY 0.02759 0.08288 0.03086 -0.09153 0.02173 103 2PZ 0.00665 -0.02283 -0.00785 0.17311 0.06346 104 3S 0.24460 -0.52296 -0.13071 1.98661 0.04896 105 3PX 0.05211 0.10431 -0.00271 -0.39501 -0.17966 106 3PY -0.05976 -0.03259 0.04450 0.86838 0.03703 107 3PZ -0.18976 0.23254 -0.01491 -0.93961 -0.31427 108 4XX -0.07161 0.29030 0.08380 0.01582 -0.12715 109 4YY -0.05818 -0.10177 -0.07876 -0.11397 -0.05742 110 4ZZ 0.11272 -0.10103 0.00863 0.11433 0.17799 111 4XY 0.09945 0.13879 0.06371 0.05440 0.09703 112 4XZ -0.05195 -0.12080 -0.06366 0.06387 0.08438 113 4YZ 0.12732 0.12868 0.00936 -0.10013 0.30204 114 12 C 1S 0.02084 -0.01563 0.00046 -0.01097 -0.00305 115 2S -0.00962 -0.44107 -0.05697 0.21390 -0.33646 116 2PX 0.02893 0.01279 0.02862 -0.15857 -0.15092 117 2PY -0.08431 -0.07213 -0.01204 0.06045 -0.11764 118 2PZ -0.06371 0.04905 0.01571 -0.13508 -0.18028 119 3S -0.54783 1.12399 0.03523 -0.70633 0.28089 120 3PX -0.22170 0.13688 0.03144 0.55907 0.33077 121 3PY 0.05502 0.56539 -0.03393 -0.68114 0.13645 122 3PZ 0.22520 -0.11474 0.05980 0.02817 0.04900 123 4XX 0.02574 0.07923 0.03166 -0.21778 -0.23543 124 4YY 0.00021 -0.09141 0.01699 0.13831 0.01350 125 4ZZ -0.03622 0.04348 -0.03133 0.04572 0.19256 126 4XY -0.03392 0.10658 0.03399 0.31288 0.14804 127 4XZ 0.16112 0.01299 0.04667 -0.11593 0.00293 128 4YZ 0.06116 -0.10172 -0.01536 0.13355 -0.00613 129 13 C 1S 0.00950 0.01245 -0.00640 -0.01266 -0.00684 130 2S -0.08192 -0.02482 -0.12608 0.43245 0.32535 131 2PX 0.00372 -0.05925 -0.05175 0.22589 0.02680 132 2PY -0.01102 0.01233 -0.02084 -0.01843 0.12092 133 2PZ -0.03042 -0.01131 -0.00762 0.09480 0.08812 134 3S 0.08520 -0.39081 0.14768 -0.00482 -0.11417 135 3PX 0.14001 -0.17867 0.20433 -0.61873 -0.30873 136 3PY -0.00280 0.01043 0.03916 -0.06156 -0.25597 137 3PZ -0.01513 0.06631 -0.00348 0.42156 0.05447 138 4XX -0.03181 0.09665 0.04901 -0.02898 0.15278 139 4YY 0.09117 0.06086 -0.01567 0.10657 -0.22043 140 4ZZ -0.05016 -0.13469 -0.03814 -0.11700 0.04226 141 4XY -0.12061 -0.00923 -0.04863 -0.13221 0.18684 142 4XZ 0.20164 -0.01563 0.04529 -0.27500 -0.20290 143 4YZ 0.03237 -0.20594 0.03264 0.26668 -0.24677 144 14 C 1S 0.00949 0.01251 -0.00592 0.01287 -0.00685 145 2S -0.08127 -0.02625 -0.14260 -0.42749 0.32489 146 2PX 0.00416 -0.06007 -0.06044 -0.22353 0.02654 147 2PY 0.01063 -0.01241 0.02019 -0.01895 -0.12095 148 2PZ -0.03042 -0.01169 -0.01127 -0.09456 0.08801 149 3S 0.08461 -0.39117 0.14774 0.00055 -0.11361 150 3PX 0.13771 -0.17640 0.22845 0.61159 -0.30808 151 3PY 0.00596 -0.01040 -0.04199 -0.06049 0.25568 152 3PZ -0.01304 0.06477 -0.01982 -0.42125 0.05412 153 4XX -0.03169 0.09672 0.05009 0.02623 0.15265 154 4YY 0.09125 0.06037 -0.01981 -0.10585 -0.22038 155 4ZZ -0.05048 -0.13415 -0.03362 0.11909 0.04236 156 4XY 0.12180 0.00880 0.04328 -0.13374 -0.18713 157 4XZ 0.20062 -0.01436 0.05596 0.27379 -0.20249 158 4YZ -0.03231 0.20709 -0.02240 0.26660 0.24691 159 15 C 1S 0.02097 -0.01555 0.00087 0.01107 -0.00306 160 2S -0.00736 -0.44126 -0.06542 -0.20975 -0.33705 161 2PX 0.02877 0.01349 0.03473 0.15755 -0.15071 162 2PY 0.08380 0.07226 0.01435 0.05960 0.11800 163 2PZ -0.06400 0.04961 0.02091 0.13442 -0.18016 164 3S -0.55513 1.12501 0.06308 0.69850 0.28239 165 3PX -0.22126 0.13423 0.00993 -0.56151 0.33040 166 3PY -0.05647 -0.56756 0.00786 -0.67926 -0.13715 167 3PZ 0.22581 -0.11543 0.05864 -0.03093 0.04922 168 4XX 0.02576 0.08001 0.04010 0.21651 -0.23563 169 4YY -0.00131 -0.09202 0.01179 -0.13877 0.01388 170 4ZZ -0.03491 0.04337 -0.03318 -0.04469 0.19244 171 4XY 0.03263 -0.10529 -0.02198 0.31433 -0.14757 172 4XZ 0.16108 0.01357 0.05100 0.11459 0.00306 173 4YZ -0.06059 0.10202 0.02059 0.13229 0.00595 174 16 H 1S 0.09410 0.19046 0.06369 0.02182 0.16463 175 2S -0.03472 -0.08172 0.01789 -0.31830 0.09405 176 17 H 1S 0.09318 0.19037 0.06280 -0.02517 0.16479 177 2S -0.03502 -0.08049 0.03001 0.31753 0.09416 178 18 H 1S 0.07555 0.07872 -0.00594 -0.16539 0.00216 179 2S 0.06424 0.09420 -0.04286 -0.16693 -0.05069 180 19 H 1S 0.02054 0.21952 -0.03737 0.05019 0.11526 181 2S -0.03170 0.02274 0.02778 0.17989 -0.00346 182 20 H 1S 0.02113 0.21939 -0.03939 -0.04961 0.11517 183 2S -0.03171 0.02214 0.02103 -0.18079 -0.00353 184 21 H 1S 0.07803 0.07940 0.00022 0.16539 0.00186 185 2S 0.06482 0.09496 -0.03656 0.16800 -0.05046 186 22 H 1S 0.17254 -0.07571 0.04125 0.16317 -0.31922 187 2S -0.02253 0.00263 0.07434 0.17500 -0.01268 188 23 H 1S 0.17337 -0.07646 0.03486 -0.16373 -0.31939 189 2S -0.02121 0.00203 0.06731 -0.17773 -0.01280 146 147 148 149 150 V V V V V Eigenvalues -- 2.09496 2.12022 2.15215 2.17244 2.19876 1 1 C 1S -0.00746 0.00345 0.01159 -0.00004 0.00000 2 2S -0.04829 0.28170 0.48252 -0.00140 -0.00015 3 2PX 0.02551 -0.07682 -0.07819 0.00029 0.00003 4 2PY 0.00007 0.00002 -0.00007 -0.05718 -0.01053 5 2PZ 0.00719 -0.03050 -0.05322 0.00011 0.00002 6 3S 0.21688 -0.50155 -0.63136 0.00195 0.00024 7 3PX -0.57736 0.77427 0.44571 -0.00207 -0.00031 8 3PY -0.00021 0.00005 -0.00005 0.08354 -0.01243 9 3PZ 0.66317 -0.46166 0.47078 -0.00022 0.00001 10 4XX -0.22452 0.19222 0.20033 -0.00053 0.00033 11 4YY -0.02402 -0.11696 -0.30167 0.00077 0.00012 12 4ZZ 0.26195 -0.12064 0.08940 -0.00017 -0.00043 13 4XY 0.00006 0.00001 0.00013 0.06421 0.26324 14 4XZ -0.14652 -0.07483 -0.62946 0.00140 0.00017 15 4YZ 0.00002 -0.00005 -0.00025 -0.18911 -0.31081 16 2 C 1S 0.01663 -0.00290 -0.03113 0.01152 -0.02911 17 2S 0.25202 0.01338 -0.57963 0.24767 -0.73066 18 2PX -0.08364 -0.00375 0.00582 -0.19966 -0.01049 19 2PY 0.01771 -0.02468 0.23571 0.01168 -0.00163 20 2PZ -0.01577 0.01794 -0.09596 -0.02551 -0.12567 21 3S -0.67560 0.13094 0.63991 -0.82379 2.29959 22 3PX 0.24812 0.02364 0.30690 0.60720 0.13378 23 3PY -0.15465 0.13005 -0.47891 -0.37068 -0.65467 24 3PZ -0.13596 -0.10650 0.40151 -0.14672 0.77764 25 4XX -0.11866 0.07026 0.12950 0.02803 0.23194 26 4YY 0.05748 0.02712 0.22392 -0.00767 -0.02912 27 4ZZ 0.01700 -0.11044 -0.37293 -0.11123 -0.13304 28 4XY 0.01690 -0.00778 0.03241 0.12925 0.07845 29 4XZ 0.23261 0.06135 0.07856 0.35633 0.04296 30 4YZ -0.03912 -0.01596 -0.05226 -0.13057 -0.13751 31 3 C 1S 0.01671 -0.00292 -0.03119 -0.01125 0.02911 32 2S 0.25378 0.01323 -0.58095 -0.24382 0.73040 33 2PX -0.08407 -0.00365 0.00657 0.19949 0.01060 34 2PY -0.01780 0.02471 -0.23568 0.01261 -0.00177 35 2PZ -0.01558 0.01796 -0.09614 0.02587 0.12569 36 3S -0.68217 0.13167 0.64418 0.81689 -2.29936 37 3PX 0.24825 0.02299 0.30517 -0.60802 -0.13426 38 3PY 0.15380 -0.13016 0.47667 -0.37174 -0.65369 39 3PZ -0.13821 -0.10661 0.40313 0.14325 -0.77812 40 4XX -0.11897 0.07018 0.12949 -0.02870 -0.23148 41 4YY 0.05738 0.02714 0.22377 0.00721 0.02922 42 4ZZ 0.01708 -0.11039 -0.37239 0.11234 0.13258 43 4XY -0.01732 0.00780 -0.03188 0.12944 0.07853 44 4XZ 0.23321 0.06132 0.07706 -0.35599 -0.04352 45 4YZ 0.03944 0.01589 0.05238 -0.13029 -0.13762 46 4 H 1S -0.45750 0.28975 -0.21994 0.00002 0.00008 47 2S -0.18414 0.22753 0.00027 -0.00031 -0.00008 48 5 H 1S -0.01154 -0.03039 0.04151 0.08174 -0.04548 49 2S 0.16523 -0.11101 0.19288 0.21529 0.17335 50 6 H 1S -0.01155 -0.03053 0.04099 -0.08194 0.04586 51 2S 0.16515 -0.11120 0.19216 -0.21575 -0.17351 52 7 H 1S 0.21992 -0.27934 -0.30647 0.00098 0.00000 53 2S 0.28191 -0.26292 0.09257 0.00027 0.00010 54 8 O 1S -0.00362 -0.00385 -0.00877 -0.00858 -0.01348 55 2S -0.05046 -0.04733 0.24326 0.29878 -0.03126 56 2PX 0.03508 0.07012 0.06804 -0.14772 -0.06996 57 2PY 0.01798 0.01846 0.13384 0.07866 0.04106 58 2PZ 0.09023 -0.04333 0.06231 -0.04421 -0.01331 59 3S 0.14235 0.24038 -0.35315 -0.39126 0.57992 60 3PX -0.04579 -0.14037 0.12561 0.33679 -0.08128 61 3PY -0.04425 0.08591 -0.17926 -0.07143 0.04973 62 3PZ -0.26208 0.25547 0.05439 0.03136 -0.11008 63 4XX 0.10532 -0.06295 0.25643 -0.03237 0.04946 64 4YY 0.00519 -0.06032 0.00001 0.08886 -0.06155 65 4ZZ -0.15743 0.09848 -0.22756 0.00974 -0.03994 66 4XY 0.10808 -0.15280 0.04585 0.03868 0.20157 67 4XZ -0.00849 -0.04044 -0.10737 -0.12193 -0.17760 68 4YZ -0.15712 0.12229 -0.07271 -0.07705 -0.18648 69 9 O 1S -0.00358 -0.00384 -0.00875 0.00861 0.01350 70 2S -0.04942 -0.04740 0.24184 -0.30037 0.03120 71 2PX 0.03482 0.07019 0.06863 0.14752 0.06990 72 2PY -0.01820 -0.01845 -0.13366 0.07921 0.04103 73 2PZ 0.09016 -0.04335 0.06248 0.04414 0.01334 74 3S 0.13923 0.24043 -0.35062 0.39423 -0.57992 75 3PX -0.04452 -0.14062 0.12406 -0.33789 0.08137 76 3PY 0.04496 -0.08600 0.17893 -0.07213 0.04976 77 3PZ -0.26176 0.25546 0.05405 -0.03235 0.10996 78 4XX 0.10529 -0.06277 0.25656 0.03208 -0.04877 79 4YY 0.00547 -0.06037 -0.00053 -0.08892 0.06160 80 4ZZ -0.15720 0.09834 -0.22753 -0.00969 0.03928 81 4XY -0.10809 0.15287 -0.04595 0.03847 0.20114 82 4XZ -0.00840 -0.04036 -0.10699 0.12219 0.17748 83 4YZ 0.15731 -0.12253 0.07280 -0.07728 -0.18642 84 10 C 1S 0.02595 -0.01820 0.00521 0.00460 0.00504 85 2S 0.13265 -0.54361 0.15339 0.26806 0.03387 86 2PX 0.03259 -0.00700 0.00883 0.00491 0.04909 87 2PY -0.06701 0.19031 -0.02310 -0.03890 -0.02243 88 2PZ 0.01088 0.05209 -0.03029 -0.12382 0.08644 89 3S -1.17838 0.63520 0.05749 -0.51112 -0.70354 90 3PX 0.12338 -0.03340 -0.02059 -0.01396 0.18673 91 3PY -0.08424 -0.24270 0.06896 -0.07567 0.33816 92 3PZ 0.45351 -0.37815 0.07970 0.11221 0.07148 93 4XX 0.06222 -0.23597 0.06829 -0.04907 -0.23681 94 4YY 0.06322 0.29405 -0.04354 0.09311 -0.05014 95 4ZZ -0.11326 -0.08130 -0.01368 -0.00830 0.20436 96 4XY -0.05273 0.00733 0.07749 -0.20263 -0.16213 97 4XZ -0.27103 -0.03308 0.08530 -0.24490 0.04684 98 4YZ -0.16786 -0.11622 0.10825 0.09760 -0.02815 99 11 C 1S 0.02593 -0.01819 0.00518 -0.00454 -0.00504 100 2S 0.13311 -0.54340 0.15243 -0.26833 -0.03320 101 2PX 0.03256 -0.00708 0.00881 -0.00480 -0.04910 102 2PY 0.06697 -0.19030 0.02293 -0.03886 -0.02219 103 2PZ 0.01064 0.05187 -0.02987 0.12410 -0.08659 104 3S -1.17948 0.63532 0.06007 0.50708 0.70331 105 3PX 0.12386 -0.03343 -0.02046 0.01402 -0.18685 106 3PY 0.08464 0.24256 -0.06910 -0.07468 0.33813 107 3PZ 0.45428 -0.37806 0.07911 -0.11132 -0.07123 108 4XX 0.06199 -0.23590 0.06827 0.04941 0.23705 109 4YY 0.06322 0.29398 -0.04374 -0.09292 0.04974 110 4ZZ -0.11297 -0.08128 -0.01361 0.00784 -0.20422 111 4XY 0.05294 -0.00701 -0.07831 -0.20222 -0.16219 112 4XZ -0.27148 -0.03305 0.08614 0.24381 -0.04696 113 4YZ 0.16778 0.11646 -0.10800 0.09819 -0.02806 114 12 C 1S -0.02965 -0.00277 -0.00051 0.02472 -0.01603 115 2S -0.59136 0.11515 0.23002 0.22256 0.11698 116 2PX -0.03604 -0.08809 0.03220 0.04277 -0.01552 117 2PY -0.05595 0.04304 0.06105 -0.06238 0.10268 118 2PZ 0.01394 -0.12545 0.03419 -0.04561 0.02970 119 3S 1.83100 -0.31224 -0.25528 -0.96856 0.02396 120 3PX 0.00392 -0.12701 -0.00772 -0.28207 0.38850 121 3PY 1.02148 -0.06621 -0.32871 0.08018 -0.40273 122 3PZ 0.27147 -0.05354 -0.09763 0.34686 -0.31531 123 4XX 0.27830 -0.12724 -0.09891 -0.03566 0.02253 124 4YY -0.29891 -0.01091 0.08913 0.10743 0.12364 125 4ZZ 0.09464 0.13352 -0.04510 -0.08431 -0.14177 126 4XY -0.07420 0.03863 -0.05399 0.02073 0.15223 127 4XZ -0.06965 -0.05251 -0.01975 0.26262 -0.09301 128 4YZ 0.11379 -0.04487 -0.00613 0.20717 -0.23814 129 13 C 1S 0.02581 0.00247 -0.00953 0.00224 -0.01361 130 2S -0.10158 0.21524 0.03994 0.12348 -0.18894 131 2PX -0.10598 0.03939 0.05110 0.03472 -0.01049 132 2PY -0.00212 0.03622 -0.00759 0.05641 -0.04303 133 2PZ -0.06905 0.00633 0.00074 0.01075 0.02847 134 3S -0.57849 -0.20799 0.11628 -0.10628 0.80845 135 3PX 0.00802 -0.03055 -0.04910 0.02952 -0.04767 136 3PY 0.00855 -0.06472 0.03877 -0.18983 0.28841 137 3PZ -0.39631 -0.35273 0.15509 0.05291 -0.04760 138 4XX -0.08651 -0.38166 0.00191 0.06839 -0.07223 139 4YY 0.14953 -0.04958 -0.02940 0.08406 -0.02316 140 4ZZ 0.01792 0.42000 -0.01470 -0.17987 0.13224 141 4XY -0.18596 -0.03263 0.05140 -0.20005 0.12557 142 4XZ -0.06095 -0.13696 0.00248 0.06971 -0.20515 143 4YZ 0.14091 0.22336 -0.02127 0.08788 -0.13778 144 14 C 1S 0.02576 0.00246 -0.00948 -0.00213 0.01359 145 2S -0.10196 0.21515 0.04039 -0.12308 0.18878 146 2PX -0.10593 0.03929 0.05104 -0.03511 0.01060 147 2PY 0.00200 -0.03627 0.00776 0.05620 -0.04288 148 2PZ -0.06907 0.00630 0.00073 -0.01091 -0.02844 149 3S -0.57610 -0.20803 0.11329 0.10295 -0.80771 150 3PX 0.00872 -0.03010 -0.05005 -0.03049 0.04799 151 3PY -0.00807 0.06458 -0.03899 -0.18972 0.28836 152 3PZ -0.39579 -0.35300 0.15456 -0.05432 0.04817 153 4XX -0.08629 -0.38161 0.00147 -0.06879 0.07181 154 4YY 0.14956 -0.04947 -0.02962 -0.08373 0.02325 155 4ZZ 0.01764 0.41981 -0.01403 0.18020 -0.13196 156 4XY 0.18675 0.03293 -0.05229 -0.19987 0.12562 157 4XZ -0.06105 -0.13719 0.00216 -0.07052 0.20556 158 4YZ -0.14079 -0.22345 0.02166 0.08773 -0.13762 159 15 C 1S -0.02956 -0.00281 -0.00065 -0.02494 0.01607 160 2S -0.59005 0.11455 0.22883 -0.22552 -0.11688 161 2PX -0.03586 -0.08805 0.03189 -0.04310 0.01562 162 2PY 0.05596 -0.04278 -0.06140 -0.06219 0.10274 163 2PZ 0.01380 -0.12548 0.03435 0.04550 -0.02951 164 3S 1.82613 -0.31081 -0.24951 0.97792 -0.02492 165 3PX 0.00312 -0.12695 -0.00659 0.28329 -0.38839 166 3PY -1.02119 0.06571 0.32859 0.07664 -0.40205 167 3PZ 0.27171 -0.05340 -0.09926 -0.34665 0.31500 168 4XX 0.27828 -0.12724 -0.09870 0.03639 -0.02302 169 4YY -0.29906 -0.01094 0.08854 -0.10840 -0.12301 170 4ZZ 0.09460 0.13350 -0.04474 0.08479 0.14166 171 4XY 0.07417 -0.03852 0.05404 0.02053 0.15212 172 4XZ -0.06910 -0.05251 -0.02076 -0.26250 0.09293 173 4YZ -0.11456 0.04466 0.00704 0.20705 -0.23799 174 16 H 1S 0.26696 0.09287 -0.11981 0.15375 -0.02504 175 2S -0.09527 0.05102 -0.00061 0.03313 -0.04780 176 17 H 1S 0.26707 0.09290 -0.12050 -0.15248 0.02496 177 2S -0.09522 0.05093 -0.00072 -0.03314 0.04791 178 18 H 1S 0.20601 0.05716 -0.10513 0.04640 -0.13486 179 2S 0.21363 0.00806 -0.09260 0.17720 -0.15603 180 19 H 1S -0.10175 -0.37424 0.02643 0.08593 -0.10759 181 2S -0.05680 -0.02340 0.07053 -0.02116 -0.06788 182 20 H 1S -0.10182 -0.37430 0.02637 -0.08606 0.10757 183 2S -0.05687 -0.02342 0.07081 0.02107 0.06801 184 21 H 1S 0.20659 0.05706 -0.10532 -0.04616 0.13458 185 2S 0.21396 0.00818 -0.09331 -0.17667 0.15581 186 22 H 1S 0.19746 0.17379 -0.04719 -0.07775 0.16931 187 2S 0.10633 0.03927 -0.07057 0.08042 -0.06072 188 23 H 1S 0.19744 0.17366 -0.04706 0.07790 -0.16908 189 2S 0.10663 0.03912 -0.07093 -0.07997 0.06052 151 152 153 154 155 V V V V V Eigenvalues -- 2.24157 2.24883 2.28819 2.29743 2.31930 1 1 C 1S -0.00996 0.00001 0.00004 0.00867 -0.00426 2 2S -0.39422 0.00017 0.00005 -0.01774 -0.12052 3 2PX 0.09465 0.00001 0.00034 0.08623 0.02748 4 2PY 0.00001 -0.00940 0.01721 -0.00011 0.00006 5 2PZ 0.01441 -0.00002 0.00007 0.02659 -0.00003 6 3S 0.68476 -0.00055 -0.00112 -0.24747 0.15314 7 3PX -0.77219 0.00012 -0.00063 -0.15749 -0.19495 8 3PY 0.00011 -0.05186 -0.08868 0.00029 -0.00027 9 3PZ 0.18467 0.00020 0.00138 0.30732 0.06625 10 4XX 0.14504 0.00033 -0.00094 -0.24392 0.24433 11 4YY 0.16600 -0.00004 -0.00042 -0.08247 0.06486 12 4ZZ -0.25744 -0.00031 0.00148 0.36043 -0.28854 13 4XY -0.00036 0.40661 0.06406 -0.00018 -0.00025 14 4XZ 0.21565 -0.00005 -0.00082 -0.17718 0.03501 15 4YZ 0.00044 -0.38377 0.04241 -0.00032 0.00067 16 2 C 1S 0.02617 0.02526 0.00755 0.00429 0.01102 17 2S 0.35434 0.47219 0.48930 -0.24886 0.23384 18 2PX 0.01322 0.08243 0.08788 -0.02942 -0.03096 19 2PY -0.09546 0.08769 0.00554 0.09521 -0.07732 20 2PZ 0.01131 0.15625 0.13573 -0.05161 0.00527 21 3S -0.70168 -2.17736 -1.66895 0.06689 -0.32864 22 3PX -0.02824 -0.96811 -0.62471 0.10144 -0.07106 23 3PY -0.00047 1.27715 1.07447 -0.18005 0.11202 24 3PZ -0.33038 -1.13112 -0.72389 0.19786 -0.25076 25 4XX 0.14898 -0.04562 -0.19799 -0.26674 0.07410 26 4YY -0.10711 -0.06752 0.01329 0.16533 -0.04960 27 4ZZ -0.03393 0.07993 0.09636 0.15802 -0.05958 28 4XY 0.07471 0.07361 -0.02837 0.01156 0.00401 29 4XZ -0.11177 -0.27517 -0.12252 0.11723 -0.05672 30 4YZ -0.11832 -0.24960 -0.00357 0.07311 -0.10160 31 3 C 1S 0.02608 -0.02529 -0.00753 0.00430 0.01114 32 2S 0.35309 -0.47230 -0.49137 -0.24528 0.23500 33 2PX 0.01302 -0.08243 -0.08809 -0.02878 -0.03111 34 2PY 0.09553 0.08785 0.00480 -0.09507 0.07715 35 2PZ 0.01118 -0.15624 -0.13616 -0.05065 0.00523 36 3S -0.69639 2.17807 1.66970 0.05596 -0.33490 37 3PX -0.02773 0.96858 0.62610 0.09706 -0.06967 38 3PY 0.00260 1.27572 1.07524 0.17201 -0.11161 39 3PZ -0.32811 1.13230 0.72663 0.19301 -0.25255 40 4XX 0.14917 0.04546 0.19554 -0.26831 0.07443 41 4YY -0.10727 0.06784 -0.01191 0.16570 -0.04999 42 4ZZ -0.03393 -0.08017 -0.09491 0.15852 -0.05969 43 4XY -0.07483 0.07320 -0.02879 -0.01113 -0.00420 44 4XZ -0.11159 0.27526 0.12376 0.11617 -0.05571 45 4YZ 0.11860 -0.24920 -0.00405 -0.07325 0.10194 46 4 H 1S -0.00514 0.00003 -0.00129 -0.30741 0.12754 47 2S -0.22182 -0.00004 0.00021 0.06098 -0.13102 48 5 H 1S 0.04354 -0.23949 -0.13391 -0.00746 -0.04235 49 2S -0.05058 -0.51031 -0.34880 0.08919 -0.06673 50 6 H 1S 0.04357 0.23904 0.13369 -0.00844 -0.04206 51 2S -0.04989 0.51054 0.34984 0.08659 -0.06611 52 7 H 1S 0.12894 -0.00009 0.00037 0.10262 -0.05983 53 2S 0.24229 0.00010 0.00063 0.14138 0.10441 54 8 O 1S 0.00898 0.02273 0.01847 -0.01031 -0.00587 55 2S -0.11015 0.02360 -0.04522 0.05637 -0.08487 56 2PX -0.02583 0.07527 0.08276 -0.02173 -0.02133 57 2PY -0.05578 -0.03685 -0.05770 0.01146 -0.02654 58 2PZ 0.00370 0.10359 0.04141 0.03860 -0.00039 59 3S 0.09239 -0.86318 -0.50590 -0.03041 0.27793 60 3PX -0.10042 0.21914 0.00848 0.15981 -0.07535 61 3PY -0.01487 -0.18776 -0.08488 0.04285 0.08632 62 3PZ -0.15907 -0.12942 -0.01231 -0.11025 -0.06668 63 4XX 0.33894 0.21081 0.11214 -0.26372 0.16552 64 4YY 0.00508 0.02420 0.01113 0.06461 -0.01488 65 4ZZ -0.32186 -0.16801 -0.06504 0.15632 -0.20167 66 4XY 0.14778 0.22410 -0.04009 -0.05103 0.06831 67 4XZ -0.10496 0.19878 0.17517 0.18586 -0.03903 68 4YZ -0.05696 -0.23369 0.03433 -0.01566 -0.10098 69 9 O 1S 0.00895 -0.02274 -0.01854 -0.01018 -0.00591 70 2S -0.11022 -0.02359 0.04580 0.05593 -0.08368 71 2PX -0.02594 -0.07528 -0.08290 -0.02114 -0.02187 72 2PY 0.05575 -0.03677 -0.05777 -0.01102 0.02641 73 2PZ 0.00368 -0.10362 -0.04110 0.03897 -0.00029 74 3S 0.09369 0.86323 0.50517 -0.03363 0.27577 75 3PX -0.10065 -0.21899 -0.00713 0.15969 -0.07353 76 3PY 0.01482 -0.18792 -0.08506 -0.04228 -0.08619 77 3PZ -0.15914 0.12955 0.01139 -0.11060 -0.06694 78 4XX 0.33905 -0.21053 -0.11442 -0.26281 0.16516 79 4YY 0.00509 -0.02416 -0.01061 0.06458 -0.01438 80 4ZZ -0.32211 0.16762 0.06653 0.15580 -0.20181 81 4XY -0.14812 0.22426 -0.03954 0.05136 -0.06856 82 4XZ -0.10567 -0.19876 -0.17367 0.18741 -0.03881 83 4YZ 0.05761 -0.23371 0.03452 0.01526 0.10180 84 10 C 1S 0.00874 -0.02931 0.00087 0.00181 -0.01545 85 2S 0.29572 -0.26851 0.03989 0.31625 -0.28806 86 2PX 0.01376 0.02909 -0.01889 -0.05423 -0.05147 87 2PY -0.11318 -0.03374 -0.00024 -0.03992 0.14873 88 2PZ -0.03839 0.01127 -0.04017 -0.11032 0.05591 89 3S -0.67893 2.16159 -0.61240 -0.23657 0.36462 90 3PX -0.08282 -0.53395 0.56619 -0.12094 -0.16493 91 3PY -0.05258 -0.94848 0.06025 0.10938 -0.13942 92 3PZ 0.17789 -0.97368 0.22061 0.25340 -0.21707 93 4XX 0.22426 -0.00835 -0.17229 0.21792 -0.03013 94 4YY -0.22633 0.05401 -0.00954 -0.07521 0.23853 95 4ZZ 0.00059 -0.03101 0.18645 -0.18742 -0.24825 96 4XY -0.07022 0.00963 -0.10034 -0.12168 -0.18109 97 4XZ -0.05670 0.02722 -0.39366 0.23937 0.25809 98 4YZ -0.06376 -0.00104 0.09825 -0.03992 -0.03220 99 11 C 1S 0.00874 0.02932 -0.00083 0.00182 -0.01537 100 2S 0.29586 0.26870 -0.03686 0.31673 -0.28599 101 2PX 0.01387 -0.02913 0.01851 -0.05442 -0.05170 102 2PY 0.11340 -0.03362 0.00026 0.03996 -0.14886 103 2PZ -0.03837 -0.01132 0.03918 -0.11068 0.05569 104 3S -0.67801 -2.16236 0.60931 -0.24188 0.35043 105 3PX -0.08276 0.53418 -0.56689 -0.11647 -0.16335 106 3PY 0.05227 -0.94921 0.05950 -0.11024 0.13482 107 3PZ 0.17673 0.97350 -0.21783 0.25527 -0.20933 108 4XX 0.22374 0.00841 0.17431 0.21679 -0.02938 109 4YY -0.22632 -0.05414 0.00863 -0.07539 0.23841 110 4ZZ 0.00104 0.03111 -0.18789 -0.18607 -0.24926 111 4XY 0.07104 0.00953 -0.09979 0.12183 0.17857 112 4XZ -0.05700 -0.02740 0.39506 0.23621 0.25876 113 4YZ 0.06357 -0.00114 0.09870 0.03931 0.03323 114 12 C 1S -0.01717 -0.00619 0.01542 0.00797 0.00220 115 2S -0.33575 -0.29178 0.03499 -0.16187 -0.02586 116 2PX -0.00009 0.06428 0.01902 0.00205 -0.01701 117 2PY -0.03990 -0.08961 -0.01571 -0.03088 0.01167 118 2PZ 0.01966 0.11712 0.03075 0.01209 -0.05515 119 3S 0.94408 1.22485 -0.77865 0.18154 -0.18108 120 3PX 0.39203 -0.41622 0.39884 0.34409 0.17314 121 3PY 0.10387 0.93409 -0.54457 -0.11526 -0.09309 122 3PZ 0.02546 0.05834 -0.36614 -0.05890 -0.07057 123 4XX -0.21157 0.12730 -0.16183 0.02861 0.40938 124 4YY 0.17499 -0.07084 0.13491 0.26222 -0.07935 125 4ZZ 0.06508 -0.01326 0.02450 -0.24448 -0.32622 126 4XY 0.13847 -0.14858 0.24976 0.23677 0.30645 127 4XZ 0.01655 -0.00770 0.15677 0.10792 0.15509 128 4YZ -0.16734 0.12821 -0.07824 -0.11564 0.10820 129 13 C 1S -0.00394 0.00805 -0.03093 -0.00961 -0.00557 130 2S 0.03315 -0.11524 -0.09169 -0.03279 0.15306 131 2PX 0.01727 -0.09392 0.02992 0.01566 -0.00033 132 2PY -0.00335 -0.00104 0.06459 0.00226 0.08210 133 2PZ -0.01218 -0.03872 0.03592 -0.01795 0.01944 134 3S -0.03236 -0.59738 1.10879 0.20728 -0.01612 135 3PX -0.02009 0.10638 0.10034 0.12489 0.06225 136 3PY -0.03749 -0.01460 0.42722 -0.03438 -0.06611 137 3PZ 0.02067 -0.21413 0.39803 0.09301 -0.09051 138 4XX -0.31042 0.18238 -0.14235 -0.18025 0.21023 139 4YY -0.00271 -0.04488 0.16571 -0.06695 -0.19304 140 4ZZ 0.29171 -0.11187 -0.06723 0.23692 -0.05667 141 4XY -0.08758 -0.09340 0.19784 -0.10113 0.03901 142 4XZ 0.11192 0.07363 0.12594 0.15407 -0.03714 143 4YZ -0.02470 0.10901 -0.35725 0.05775 0.10674 144 14 C 1S -0.00392 -0.00805 0.03086 -0.00987 -0.00577 145 2S 0.03373 0.11498 0.09117 -0.03350 0.15108 146 2PX 0.01725 0.09390 -0.02975 0.01590 0.00005 147 2PY 0.00333 -0.00106 0.06473 -0.00281 -0.08208 148 2PZ -0.01213 0.03873 -0.03606 -0.01764 0.01958 149 3S -0.03451 0.59780 -1.10704 0.21639 -0.00292 150 3PX -0.02055 -0.10619 -0.09918 0.12565 0.06509 151 3PY 0.03726 -0.01451 0.42768 0.03038 0.06445 152 3PZ 0.02007 0.21386 -0.39720 0.09685 -0.08824 153 4XX -0.31035 -0.18247 0.14079 -0.18108 0.20946 154 4YY -0.00267 0.04501 -0.16599 -0.06559 -0.19291 155 4ZZ 0.29150 0.11188 0.06906 0.23604 -0.05580 156 4XY 0.08768 -0.09311 0.19862 0.09921 -0.03906 157 4XZ 0.11162 -0.07350 -0.12492 0.15512 -0.03661 158 4YZ 0.02460 0.10893 -0.35743 -0.05478 -0.10665 159 15 C 1S -0.01726 0.00621 -0.01538 0.00806 0.00244 160 2S -0.33654 0.29188 -0.03658 -0.16199 -0.02245 161 2PX -0.00008 -0.06419 -0.01897 0.00219 -0.01685 162 2PY 0.03989 -0.08948 -0.01537 0.03105 -0.01184 163 2PZ 0.01980 -0.11717 -0.03065 0.01245 -0.05568 164 3S 0.94809 -1.22475 0.78137 0.17602 -0.19755 165 3PX 0.39243 0.41642 -0.39634 0.34774 0.17408 166 3PY -0.10498 0.93334 -0.54429 0.11974 0.10097 167 3PZ 0.02515 -0.05695 0.36572 -0.06195 -0.06925 168 4XX -0.21139 -0.12733 0.16170 0.02700 0.40767 169 4YY 0.17529 0.07078 -0.13251 0.26332 -0.07876 170 4ZZ 0.06473 0.01337 -0.02636 -0.24402 -0.32560 171 4XY -0.13872 -0.14851 0.24809 -0.23892 -0.30640 172 4XZ 0.01654 0.00764 -0.15596 0.10912 0.15514 173 4YZ 0.16747 0.12825 -0.07719 0.11642 -0.10835 174 16 H 1S 0.13611 0.08027 0.04486 0.02027 0.03095 175 2S 0.02227 0.34660 -0.13291 -0.09064 0.07195 176 17 H 1S 0.13639 -0.08029 -0.04459 0.02062 0.03031 177 2S 0.02239 -0.34676 0.13198 -0.09173 0.07011 178 18 H 1S -0.15887 0.09216 -0.08895 -0.15077 0.08090 179 2S -0.06864 0.27414 -0.13047 -0.08789 -0.06706 180 19 H 1S -0.13884 0.03917 0.14865 -0.15678 -0.02945 181 2S 0.06691 -0.01771 0.02777 0.06791 -0.04711 182 20 H 1S -0.13865 -0.03927 -0.14991 -0.15517 -0.03055 183 2S 0.06693 0.01744 -0.02730 0.06826 -0.04719 184 21 H 1S -0.15934 -0.09207 0.08756 -0.15171 0.08054 185 2S -0.06848 -0.27385 0.12981 -0.08903 -0.06830 186 22 H 1S 0.15908 -0.06430 0.09684 0.14132 -0.05978 187 2S -0.03923 -0.07978 -0.01245 -0.01349 0.09843 188 23 H 1S 0.15901 0.06442 -0.09566 0.14233 -0.05959 189 2S -0.03954 0.07981 0.01224 -0.01371 0.09911 156 157 158 159 160 V V V V V Eigenvalues -- 2.32815 2.36713 2.40700 2.41054 2.44793 1 1 C 1S -0.00001 0.00001 0.00018 0.00000 0.00001 2 2S -0.00038 0.00017 -0.06583 0.00026 0.00033 3 2PX 0.00013 -0.00002 -0.00558 -0.00002 -0.00008 4 2PY -0.02573 -0.00217 -0.00006 -0.02892 0.07762 5 2PZ 0.00003 0.00002 0.02307 -0.00007 0.00002 6 3S 0.00031 -0.00039 0.15661 -0.00051 -0.00049 7 3PX -0.00058 0.00034 -0.08336 0.00038 0.00064 8 3PY 0.08860 -0.00624 0.00000 0.00248 0.06634 9 3PZ 0.00036 -0.00003 -0.10277 0.00020 -0.00003 10 4XX 0.00034 0.00004 -0.64925 0.00169 0.00042 11 4YY 0.00017 -0.00003 -0.00437 -0.00006 0.00007 12 4ZZ -0.00044 -0.00003 0.67029 -0.00170 -0.00055 13 4XY 0.14319 0.06452 0.00003 0.00589 -0.01038 14 4XZ 0.00002 -0.00014 0.20049 -0.00052 -0.00025 15 4YZ -0.26076 -0.07561 -0.00011 0.04325 -0.06990 16 2 C 1S 0.01746 -0.01721 0.00519 0.00178 -0.02237 17 2S 0.14277 -0.44146 0.06095 -0.22931 0.35372 18 2PX -0.01164 -0.01073 -0.00499 -0.01455 0.06195 19 2PY 0.02761 -0.04013 0.00811 -0.02389 -0.15992 20 2PZ -0.01183 -0.08135 -0.00218 -0.07651 0.05011 21 3S -0.96294 1.61423 -0.16505 0.43012 0.73823 22 3PX 0.15278 0.16358 0.17018 0.03858 0.87785 23 3PY 0.04524 -0.69930 -0.12194 -0.27077 -0.88797 24 3PZ -0.34032 0.49665 -0.07506 0.12790 -0.01793 25 4XX 0.05735 0.13139 0.28723 0.09324 0.28395 26 4YY -0.03888 0.02820 -0.01446 0.01162 0.24209 27 4ZZ -0.03233 -0.07821 -0.26980 -0.05626 -0.61343 28 4XY 0.00936 -0.06404 0.06496 -0.03289 -0.30961 29 4XZ 0.15855 -0.02682 -0.08993 -0.01735 -0.09889 30 4YZ -0.02592 0.07705 -0.00927 0.05605 0.17894 31 3 C 1S -0.01738 0.01718 0.00514 -0.00182 0.02239 32 2S -0.14197 0.44065 0.06159 0.22884 -0.35386 33 2PX 0.01156 0.01065 -0.00498 0.01451 -0.06245 34 2PY 0.02788 -0.04038 -0.00818 -0.02396 -0.15992 35 2PZ 0.01182 0.08130 -0.00199 0.07651 -0.05027 36 3S 0.96124 -1.61314 -0.16467 -0.42906 -0.73881 37 3PX -0.15314 -0.16381 0.17077 -0.03946 -0.87760 38 3PY 0.04442 -0.69845 0.12262 -0.27119 -0.88720 39 3PZ 0.33898 -0.49656 -0.07436 -0.12758 0.01761 40 4XX -0.05733 -0.13144 0.28643 -0.09474 -0.28445 41 4YY 0.03900 -0.02815 -0.01443 -0.01159 -0.24208 42 4ZZ 0.03213 0.07833 -0.26929 0.05771 0.61397 43 4XY 0.00955 -0.06398 -0.06488 -0.03252 -0.30953 44 4XZ -0.15853 0.02662 -0.08951 0.01776 0.09877 45 4YZ -0.02542 0.07668 0.00951 0.05579 0.17782 46 4 H 1S 0.00002 0.00003 -0.34652 0.00093 0.00037 47 2S -0.00026 0.00009 0.16748 -0.00039 -0.00005 48 5 H 1S 0.01822 0.06553 0.12763 0.05337 0.26081 49 2S 0.04920 0.13941 0.00829 0.06821 0.18021 50 6 H 1S -0.01855 -0.06523 0.12747 -0.05386 -0.26036 51 2S -0.04962 -0.13947 0.00889 -0.06834 -0.18012 52 7 H 1S -0.00001 -0.00008 0.36048 -0.00096 -0.00032 53 2S 0.00030 -0.00008 -0.13995 0.00030 -0.00011 54 8 O 1S -0.00836 -0.00679 0.00928 -0.00081 -0.00637 55 2S 0.22601 -0.00450 -0.00015 0.06611 -0.22478 56 2PX -0.10359 -0.03489 0.05285 -0.02874 -0.01946 57 2PY 0.03056 0.00531 -0.00265 -0.00364 -0.07717 58 2PZ 0.02767 -0.00501 -0.04017 -0.01648 0.06492 59 3S -0.40463 0.31788 -0.14719 -0.05097 0.63906 60 3PX 0.33531 -0.03801 -0.16143 0.05177 0.07169 61 3PY -0.03582 0.08041 -0.09948 0.00909 0.36105 62 3PZ -0.07805 -0.03626 0.19932 0.03030 -0.27204 63 4XX -0.00243 -0.02816 0.19001 -0.06348 -0.33748 64 4YY 0.09379 -0.00244 -0.03564 -0.01017 0.12438 65 4ZZ -0.09436 -0.00215 -0.11208 0.06990 0.15807 66 4XY 0.07903 0.05797 -0.23280 0.00180 -0.01073 67 4XZ 0.06084 -0.09476 -0.10316 -0.08445 0.23412 68 4YZ -0.15035 -0.07537 0.40112 -0.00907 -0.28111 69 9 O 1S 0.00831 0.00678 0.00926 0.00076 0.00635 70 2S -0.22641 0.00459 -0.00046 -0.06610 0.22461 71 2PX 0.10349 0.03489 0.05294 0.02850 0.01950 72 2PY 0.03067 0.00522 0.00265 -0.00371 -0.07716 73 2PZ -0.02763 0.00506 -0.04017 0.01671 -0.06482 74 3S 0.40617 -0.31795 -0.14635 0.05171 -0.63836 75 3PX -0.33559 0.03824 -0.16168 -0.05096 -0.07163 76 3PY -0.03635 0.08040 0.09916 0.00868 0.36074 77 3PZ 0.07765 0.03628 0.19947 -0.03129 0.27188 78 4XX 0.00289 0.02799 0.19077 0.06249 0.33715 79 4YY -0.09364 0.00254 -0.03521 0.01032 -0.12409 80 4ZZ 0.09338 0.00220 -0.11334 -0.06929 -0.15821 81 4XY 0.07889 0.05784 0.23285 0.00049 -0.01098 82 4XZ -0.06080 0.09495 -0.10327 0.08503 -0.23387 83 4YZ -0.15016 -0.07535 -0.40105 -0.00698 -0.28039 84 10 C 1S 0.02205 0.00221 -0.00621 -0.01934 0.01227 85 2S 0.52997 0.16931 0.00604 -0.17758 -0.02726 86 2PX -0.05560 -0.00961 0.01719 0.02280 0.03142 87 2PY 0.05433 0.05524 0.01574 -0.12540 0.05025 88 2PZ -0.08158 -0.12245 0.01407 0.12007 0.01858 89 3S -3.08281 0.05229 0.05363 0.24570 -0.01398 90 3PX 0.43126 -0.01315 -0.12704 -0.09896 -0.17048 91 3PY 1.04630 -0.19303 -0.08225 -0.32995 -0.14594 92 3PZ 1.67951 0.18362 -0.12126 -0.17669 -0.18874 93 4XX 0.13841 0.10655 -0.03349 -0.24676 0.07987 94 4YY -0.02921 0.06283 -0.02564 0.15660 -0.08644 95 4ZZ -0.19230 -0.12014 0.03297 0.08683 0.03182 96 4XY 0.48332 -0.12215 -0.02153 0.36994 -0.04054 97 4XZ 0.08127 0.13467 0.09332 -0.06375 -0.10966 98 4YZ -0.10192 0.28040 0.03470 -0.28489 0.01354 99 11 C 1S -0.02211 -0.00224 -0.00611 0.01933 -0.01236 100 2S -0.53127 -0.16905 0.00713 0.17743 0.02652 101 2PX 0.05538 0.00960 0.01705 -0.02302 -0.03148 102 2PY 0.05362 0.05521 -0.01630 -0.12518 0.05030 103 2PZ 0.08188 0.12226 0.01346 -0.12018 -0.01858 104 3S 3.08423 -0.05082 0.05087 -0.24445 0.01845 105 3PX -0.43198 0.01298 -0.12636 0.09932 0.17008 106 3PY 1.04799 -0.19334 0.07959 -0.33093 -0.14708 107 3PZ -1.67959 -0.18429 -0.11951 0.17665 0.18690 108 4XX -0.13826 -0.10686 -0.03234 0.24705 -0.08047 109 4YY 0.03024 -0.06341 -0.02625 -0.15659 0.08598 110 4ZZ 0.19094 0.12099 0.03244 -0.08704 -0.03067 111 4XY 0.48429 -0.12221 0.02314 0.36961 -0.04092 112 4XZ -0.07974 -0.13439 0.09390 0.06399 0.11051 113 4YZ -0.10187 0.28027 -0.03610 -0.28499 0.01328 114 12 C 1S 0.03391 -0.01577 0.00698 0.04264 0.01526 115 2S 0.46767 -0.19531 0.01979 0.30407 0.01202 116 2PX -0.00594 -0.06695 0.02128 0.18585 -0.02674 117 2PY 0.00887 -0.04274 0.00425 0.02277 -0.01777 118 2PZ -0.12681 -0.05214 -0.00083 0.18582 -0.01638 119 3S -2.88295 0.06783 -0.24927 -1.58174 -0.01782 120 3PX 0.18374 0.13118 0.19329 0.50424 -0.23220 121 3PY -1.44269 0.19748 -0.19822 -0.69943 0.25402 122 3PZ 0.09880 0.05464 -0.00050 0.06429 0.05170 123 4XX -0.35352 0.04242 0.10149 0.22019 0.01406 124 4YY 0.06092 -0.27564 -0.14246 -0.00322 0.04470 125 4ZZ 0.19428 0.19811 0.03287 -0.19129 -0.02289 126 4XY -0.03590 0.16967 0.13505 0.22345 0.00226 127 4XZ 0.05560 -0.09454 -0.03832 -0.14813 0.05005 128 4YZ 0.02935 0.21313 -0.02004 0.01038 -0.04016 129 13 C 1S -0.03349 -0.02650 -0.01206 -0.07378 0.02395 130 2S -0.30427 0.00251 -0.00853 -0.46080 0.18151 131 2PX 0.06312 -0.00127 0.01257 0.06116 0.02372 132 2PY -0.00030 0.06732 0.00833 0.12107 -0.02446 133 2PZ 0.04950 0.03902 0.02361 0.02281 -0.01935 134 3S 2.20168 0.43769 0.25800 2.83547 -0.90415 135 3PX 0.51932 0.29055 0.14721 0.61771 -0.32595 136 3PY 0.34025 0.36260 -0.02824 0.67964 -0.37897 137 3PZ 0.29295 0.19977 0.05693 0.92373 -0.00438 138 4XX -0.19180 0.07887 0.04077 0.11997 0.02439 139 4YY 0.03318 0.16774 -0.07943 0.27696 -0.07793 140 4ZZ 0.19470 -0.29578 0.00875 -0.41938 0.05572 141 4XY 0.11219 0.48146 -0.00037 -0.12121 -0.08771 142 4XZ 0.10236 0.15947 0.08851 0.35449 -0.02561 143 4YZ -0.18214 0.04476 0.01453 -0.05380 0.00582 144 14 C 1S 0.03348 0.02647 -0.01178 0.07378 -0.02407 145 2S 0.30496 -0.00276 -0.00635 0.46071 -0.18207 146 2PX -0.06315 0.00147 0.01238 -0.06103 -0.02347 147 2PY -0.00065 0.06750 -0.00788 0.12115 -0.02429 148 2PZ -0.04947 -0.03894 0.02354 -0.02280 0.01963 149 3S -2.20193 -0.43666 0.24663 -2.83540 0.90733 150 3PX -0.51897 -0.28976 0.14545 -0.61710 0.32753 151 3PY 0.34087 0.36266 0.03083 0.68027 -0.37894 152 3PZ -0.29317 -0.19923 0.05235 -0.92349 0.00551 153 4XX 0.19308 -0.07867 0.03930 -0.12014 -0.02440 154 4YY -0.03407 -0.16824 -0.08044 -0.27676 0.07755 155 4ZZ -0.19523 0.29606 0.01119 0.41945 -0.05541 156 4XY 0.11171 0.48162 0.00006 -0.12104 -0.08718 157 4XZ -0.10268 -0.15876 0.08725 -0.35433 0.02724 158 4YZ -0.18250 0.04473 -0.01556 -0.05377 0.00598 159 15 C 1S -0.03393 0.01587 0.00679 -0.04257 -0.01502 160 2S -0.46793 0.19579 0.01877 -0.30404 -0.01132 161 2PX 0.00579 0.06697 0.02048 -0.18574 0.02711 162 2PY 0.00867 -0.04269 -0.00426 0.02309 -0.01750 163 2PZ 0.12654 0.05220 -0.00184 -0.18573 0.01655 164 3S 2.88307 -0.07085 -0.24328 1.58024 0.01065 165 3PX -0.18319 -0.13139 0.19131 -0.50514 0.23298 166 3PY -1.44216 0.19889 0.19600 -0.69936 0.25623 167 3PZ -0.10003 -0.05489 0.00008 -0.06494 -0.05254 168 4XX 0.35566 -0.04266 0.10033 -0.22011 -0.01358 169 4YY -0.06158 0.27548 -0.14243 0.00320 -0.04593 170 4ZZ -0.19582 -0.19769 0.03384 0.19136 0.02383 171 4XY -0.03742 0.16969 -0.13425 0.22342 0.00132 172 4XZ -0.05478 0.09441 -0.03779 0.14816 -0.05126 173 4YZ 0.02873 0.21377 0.01991 0.01024 -0.03988 174 16 H 1S -0.15283 -0.10656 -0.01223 0.06299 0.10417 175 2S -0.42724 0.05616 0.08129 0.13413 0.09636 176 17 H 1S 0.15305 0.10623 -0.01273 -0.06336 -0.10517 177 2S 0.42743 -0.05609 0.08033 -0.13449 -0.09608 178 18 H 1S -0.07646 0.17536 0.07570 0.02740 0.06119 179 2S -0.25352 -0.00199 -0.09322 -0.13918 0.05359 180 19 H 1S -0.15959 0.15530 -0.02647 0.15465 0.05166 181 2S -0.04570 0.04051 0.00671 0.06408 -0.00288 182 20 H 1S 0.15961 -0.15549 -0.02797 -0.15468 -0.05182 183 2S 0.04557 -0.04033 0.00664 -0.06406 0.00305 184 21 H 1S 0.07688 -0.17543 0.07553 -0.02720 -0.06007 185 2S 0.25306 0.00179 -0.09283 0.13930 -0.05412 186 22 H 1S 0.04200 0.10661 0.01264 0.09789 -0.01734 187 2S 0.04498 -0.18508 0.03006 0.04943 0.10861 188 23 H 1S -0.04245 -0.10624 0.01146 -0.09771 0.01779 189 2S -0.04453 0.18492 0.02982 -0.04951 -0.10850 161 162 163 164 165 V V V V V Eigenvalues -- 2.45854 2.46221 2.51507 2.54844 2.59471 1 1 C 1S 0.00003 -0.00179 -0.00003 0.00002 0.07923 2 2S 0.00097 -0.16501 0.00019 0.00009 -0.30885 3 2PX -0.00019 0.04952 -0.00011 0.00003 0.37046 4 2PY -0.01929 0.00006 0.08643 -0.04170 -0.00013 5 2PZ -0.00004 0.01363 -0.00011 0.00007 0.34560 6 3S -0.00194 0.21327 0.00044 -0.00075 -2.09098 7 3PX 0.00153 -0.24773 -0.00024 0.00035 0.83672 8 3PY -0.03104 0.00000 0.12345 -0.06933 -0.00025 9 3PZ 0.00024 0.00743 -0.00004 0.00000 0.49591 10 4XX 0.00139 -0.17598 0.00025 0.00006 0.00515 11 4YY -0.00041 0.04829 -0.00018 -0.00026 0.08302 12 4ZZ -0.00123 0.17662 -0.00018 0.00020 0.08553 13 4XY -0.10625 -0.00064 -0.22094 -0.02343 0.00012 14 4XZ -0.00066 0.07128 0.00016 -0.00006 -0.59915 15 4YZ 0.16743 0.00082 0.07550 0.19577 0.00009 16 2 C 1S 0.01152 -0.00061 0.05242 -0.03566 0.02894 17 2S -0.04507 -0.03436 0.75133 -0.66467 0.03303 18 2PX -0.05067 0.07790 0.13411 -0.05356 -0.16731 19 2PY 0.02922 -0.00356 0.13377 -0.01155 -0.12875 20 2PZ -0.02212 -0.00017 0.16648 -0.07247 -0.05460 21 3S -0.35581 0.05089 -3.54783 2.24224 -0.59710 22 3PX 0.10328 -0.09056 -0.63160 -0.45508 -0.40656 23 3PY 0.37001 0.04291 1.49503 -0.70651 0.22661 24 3PZ 0.04166 -0.06995 -1.68520 0.56264 -0.43983 25 4XX 0.13647 0.08521 0.12281 0.20538 -0.12553 26 4YY -0.04321 -0.02266 -0.16987 0.00783 0.09049 27 4ZZ -0.04328 -0.05632 -0.08439 -0.12178 0.06599 28 4XY 0.21089 0.00344 0.23803 0.35515 0.05626 29 4XZ -0.07567 -0.04421 0.09357 -0.24805 -0.33179 30 4YZ -0.23418 0.00445 -0.22335 -0.26954 0.01847 31 3 C 1S -0.01150 -0.00064 -0.05244 0.03562 0.02892 32 2S 0.04526 -0.03540 -0.75103 0.66425 0.03235 33 2PX 0.04967 0.07778 -0.13388 0.05339 -0.16733 34 2PY 0.02919 0.00320 0.13405 -0.01161 0.12905 35 2PZ 0.02204 -0.00022 -0.16628 0.07241 -0.05470 36 3S 0.35521 0.05342 3.54815 -2.24138 -0.59433 37 3PX -0.10234 -0.09352 0.63229 0.45429 -0.40580 38 3PY 0.37033 -0.04117 1.49282 -0.70598 -0.22446 39 3PZ -0.04035 -0.06843 1.68610 -0.56301 -0.43876 40 4XX -0.13808 0.08249 -0.12292 -0.20519 -0.12559 41 4YY 0.04389 -0.02322 0.16998 -0.00766 0.09089 42 4ZZ 0.04426 -0.05308 0.08430 0.12138 0.06595 43 4XY 0.21108 -0.00207 0.23828 0.35509 -0.05558 44 4XZ 0.07638 -0.04293 -0.09280 0.24789 -0.33178 45 4YZ -0.23411 -0.00647 -0.22298 -0.26959 -0.01813 46 4 H 1S 0.00098 -0.14039 0.00013 0.00005 0.09121 47 2S -0.00025 0.02936 -0.00013 0.00011 0.08923 48 5 H 1S -0.01983 -0.00622 -0.15799 -0.07870 0.02120 49 2S -0.08648 -0.05425 -0.53074 0.09064 -0.18069 50 6 H 1S 0.01952 -0.00667 0.15745 0.07857 0.02130 51 2S 0.08728 -0.05326 0.53064 -0.09061 -0.18015 52 7 H 1S -0.00091 0.12322 -0.00011 -0.00003 -0.04788 53 2S -0.00005 0.04308 0.00008 -0.00004 0.06088 54 8 O 1S -0.00192 0.00626 0.00254 -0.00056 -0.05318 55 2S 0.05487 -0.00217 0.06134 0.10203 -0.85919 56 2PX -0.02041 -0.00678 0.00924 -0.02396 -0.01060 57 2PY 0.02934 -0.01686 -0.01292 0.02705 -0.10170 58 2PZ 0.01454 -0.02153 -0.00465 -0.01362 -0.01980 59 3S -0.02845 -0.09202 -0.82860 -0.01350 2.75773 60 3PX 0.00756 -0.00079 0.31680 -0.07337 -0.18836 61 3PY -0.11459 -0.01109 -0.06411 -0.10254 1.20375 62 3PZ -0.07923 0.03678 0.05382 -0.00168 0.03598 63 4XX -0.20595 0.02505 -0.19174 -0.16216 -0.23327 64 4YY -0.04504 0.03646 0.07547 -0.13401 0.41765 65 4ZZ 0.24424 -0.02202 0.15524 0.28085 -0.43591 66 4XY 0.00390 -0.03796 -0.04928 0.06574 -0.07603 67 4XZ 0.08790 -0.06529 0.33875 0.00594 0.20754 68 4YZ 0.06507 0.09214 0.06430 0.05586 0.08575 69 9 O 1S 0.00180 0.00629 -0.00250 0.00052 -0.05318 70 2S -0.05508 -0.00190 -0.06086 -0.10236 -0.85919 71 2PX 0.02036 -0.00655 -0.00923 0.02395 -0.01056 72 2PY 0.02918 0.01681 -0.01300 0.02702 0.10174 73 2PZ -0.01422 -0.02192 0.00462 0.01364 -0.01967 74 3S 0.03070 -0.09319 0.82697 0.01486 2.75821 75 3PX -0.00714 -0.00128 -0.31655 0.07337 -0.18901 76 3PY -0.11540 0.01119 -0.06335 -0.10300 -1.20381 77 3PZ 0.07840 0.03867 -0.05368 0.00163 0.03504 78 4XX 0.20510 0.02874 0.19180 0.16220 -0.23320 79 4YY 0.04463 0.03662 -0.07592 0.13382 0.41777 80 4ZZ -0.24369 -0.02564 -0.15468 -0.28088 -0.43615 81 4XY 0.00315 0.03793 -0.04942 0.06567 0.07631 82 4XZ -0.08674 -0.06756 -0.33889 -0.00566 0.20724 83 4YZ 0.06693 -0.09237 0.06468 0.05611 -0.08501 84 10 C 1S 0.00271 0.02285 -0.02881 0.02676 0.00491 85 2S 0.18368 0.16696 -0.44552 0.28713 -0.33161 86 2PX -0.01546 0.01050 0.04592 -0.01443 -0.00135 87 2PY -0.01868 0.02159 -0.07623 0.09341 -0.04591 88 2PZ -0.03704 -0.00266 0.17210 -0.11368 0.14563 89 3S -0.44290 -0.95245 -0.24618 0.13151 0.11294 90 3PX 0.04370 0.07610 0.32246 -0.24330 0.13568 91 3PY -0.09326 -0.21416 -0.35463 0.38884 -0.03372 92 3PZ 0.35578 0.38928 0.26033 -0.31102 -0.04024 93 4XX 0.05671 0.15213 -0.18992 0.18364 0.06824 94 4YY 0.02237 0.12955 0.12418 -0.15352 0.00853 95 4ZZ -0.13293 -0.30222 0.12193 -0.05059 0.02271 96 4XY 0.05459 -0.09841 -0.03312 0.02800 0.01733 97 4XZ 0.00113 -0.20142 0.10279 -0.13925 -0.06537 98 4YZ -0.09512 -0.09032 0.14081 0.00500 0.12366 99 11 C 1S -0.00294 0.02282 0.02879 -0.02680 0.00500 100 2S -0.18547 0.16609 0.44530 -0.28727 -0.33077 101 2PX 0.01529 0.01042 -0.04600 0.01441 -0.00135 102 2PY -0.01838 -0.02187 -0.07603 0.09308 0.04572 103 2PZ 0.03705 -0.00294 -0.17202 0.11353 0.14559 104 3S 0.45326 -0.94574 0.24652 -0.13073 0.10875 105 3PX -0.04433 0.07574 -0.32259 0.24346 0.13603 106 3PY -0.09562 0.21161 -0.35460 0.38873 0.03236 107 3PZ -0.35979 0.38529 -0.26048 0.31063 -0.03848 108 4XX -0.05821 0.15158 0.18979 -0.18392 0.06876 109 4YY -0.02376 0.12912 -0.12439 0.15365 0.00842 110 4ZZ 0.13612 -0.30086 -0.12156 0.05073 0.02220 111 4XY 0.05352 0.09937 -0.03335 0.02811 -0.01728 112 4XZ 0.00099 -0.20139 -0.10251 0.13928 -0.06559 113 4YZ -0.09621 0.08947 0.14062 0.00529 -0.12334 114 12 C 1S -0.00694 -0.05860 0.06458 -0.03099 -0.01902 115 2S -0.04443 -0.15378 1.25639 -1.00179 -0.01319 116 2PX -0.04584 -0.09047 0.05921 0.02137 -0.01016 117 2PY -0.04014 0.07954 0.19754 -0.21291 0.03188 118 2PZ 0.00774 -0.04925 0.02448 -0.04032 0.04317 119 3S 0.01161 1.77324 -3.65331 2.08571 0.35145 120 3PX -0.10169 -0.20410 0.14092 0.04155 -0.09879 121 3PY 0.10313 0.44553 -1.88044 1.33114 0.25676 122 3PZ -0.36514 0.09779 0.11669 0.26035 -0.02244 123 4XX -0.06848 -0.12501 -0.06994 0.10371 -0.01821 124 4YY 0.04880 0.39108 -0.03681 -0.02802 -0.18711 125 4ZZ -0.00133 -0.29975 -0.11773 0.15861 0.20180 126 4XY -0.16672 -0.29349 0.03315 0.14204 0.01669 127 4XZ 0.04531 0.32748 -0.07616 0.00197 0.18664 128 4YZ 0.02186 0.09186 0.02103 -0.04351 0.04091 129 13 C 1S 0.03306 0.03231 -0.07338 0.00608 0.01467 130 2S 0.09503 0.18576 -0.79800 0.02190 0.05023 131 2PX -0.00914 -0.06467 0.05964 -0.13044 -0.04283 132 2PY -0.07512 0.04880 0.01245 0.04632 0.05078 133 2PZ -0.01296 -0.08500 0.04858 0.00387 -0.02757 134 3S -0.95114 -0.90551 4.24430 -1.01945 -0.31764 135 3PX -0.59965 -0.48297 0.95330 0.42475 -0.17438 136 3PY -0.33854 0.09167 1.08640 -0.22656 -0.00124 137 3PZ 0.25094 -0.26645 0.63773 -0.79446 -0.08879 138 4XX 0.49776 -0.01715 -0.03651 -0.30173 -0.03600 139 4YY -0.19514 0.10335 0.07091 0.10429 -0.00205 140 4ZZ -0.25525 -0.08986 0.09132 0.19385 0.06035 141 4XY 0.13616 0.10712 0.17624 -0.11442 0.08922 142 4XZ -0.25703 -0.43630 0.08777 0.20156 -0.07378 143 4YZ -0.35838 0.04267 0.26915 0.01640 0.02252 144 14 C 1S -0.03337 0.03217 0.07332 -0.00609 0.01470 145 2S -0.09711 0.18678 0.79764 -0.02197 0.05063 146 2PX 0.00968 -0.06484 -0.05951 0.13057 -0.04277 147 2PY -0.07458 -0.04947 0.01254 0.04635 -0.05070 148 2PZ 0.01377 -0.08498 -0.04845 -0.00376 -0.02755 149 3S 0.95997 -0.90652 -4.24237 1.02004 -0.31881 150 3PX 0.60440 -0.47874 -0.95174 -0.42484 -0.17484 151 3PY -0.33818 -0.09228 1.08759 -0.22646 0.00216 152 3PZ -0.24822 -0.27234 -0.63714 0.79423 -0.08875 153 4XX -0.49759 -0.02301 0.03711 0.30172 -0.03585 154 4YY 0.19418 0.10536 -0.07145 -0.10402 -0.00208 155 4ZZ 0.25620 -0.08677 -0.09133 -0.19410 0.06015 156 4XY 0.13774 -0.10500 0.17627 -0.11460 -0.08903 157 4XZ 0.26127 -0.43415 -0.08692 -0.20143 -0.07384 158 4YZ -0.35810 -0.04570 0.26929 0.01649 -0.02218 159 15 C 1S 0.00754 -0.05875 -0.06452 0.03105 -0.01899 160 2S 0.04589 -0.15618 -1.25617 1.00216 -0.01354 161 2PX 0.04679 -0.09024 -0.05890 -0.02158 -0.01021 162 2PY -0.03928 -0.07953 0.19766 -0.21282 -0.03171 163 2PZ -0.00718 -0.04959 -0.02433 0.04002 0.04301 164 3S -0.02982 1.78318 3.65154 -2.08798 0.35025 165 3PX 0.10331 -0.20404 -0.14070 -0.04149 -0.09886 166 3PY 0.10751 -0.44888 -1.88045 1.33175 -0.25666 167 3PZ 0.36374 0.10151 -0.11698 -0.25926 -0.02291 168 4XX 0.06963 -0.12460 0.07075 -0.10368 -0.01824 169 4YY -0.05279 0.39065 0.03564 0.02839 -0.18711 170 4ZZ 0.00456 -0.29923 0.11807 -0.15903 0.20203 171 4XY -0.16964 0.29220 0.03245 0.14233 -0.01679 172 4XZ -0.04868 0.32781 0.07558 -0.00210 0.18635 173 4YZ 0.02281 -0.09137 0.02077 -0.04327 -0.04108 174 16 H 1S 0.05166 0.24232 -0.14215 0.08365 -0.05044 175 2S -0.07858 -0.07125 0.04205 0.02038 -0.01178 176 17 H 1S -0.05432 0.24155 0.14179 -0.08357 -0.05017 177 2S 0.07917 -0.07092 -0.04209 -0.02028 -0.01233 178 18 H 1S -0.05883 -0.34325 -0.00389 0.11396 0.10017 179 2S 0.05995 0.13296 -0.34051 0.31253 0.07059 180 19 H 1S 0.40605 0.05088 -0.33317 -0.19901 0.00527 181 2S -0.06999 0.01113 0.04054 -0.11702 -0.02085 182 20 H 1S -0.40653 0.04670 0.33319 0.19903 0.00558 183 2S 0.06988 0.01168 -0.04075 0.11678 -0.02107 184 21 H 1S 0.06231 -0.34285 0.00480 -0.11406 0.10030 185 2S -0.06135 0.13331 0.34039 -0.31235 0.07063 186 22 H 1S 0.39786 -0.10685 0.16609 -0.38462 -0.02958 187 2S 0.03395 -0.03352 0.01272 -0.22545 -0.00405 188 23 H 1S -0.39662 -0.11192 -0.16611 0.38463 -0.02949 189 2S -0.03356 -0.03397 -0.01260 0.22539 -0.00392 166 167 168 169 170 V V V V V Eigenvalues -- 2.63289 2.65853 2.68554 2.69545 2.70091 1 1 C 1S -0.02821 0.00002 -0.00003 0.00509 0.00000 2 2S 0.02169 -0.00014 0.00002 0.04199 0.00011 3 2PX -0.10636 0.00017 -0.00009 0.00353 -0.00001 4 2PY -0.00007 0.23758 0.02852 -0.00012 0.26351 5 2PZ -0.12243 0.00020 -0.00010 0.01810 0.00004 6 3S 0.82295 -0.00059 0.00070 -0.14131 0.00012 7 3PX -0.39894 0.00022 -0.00034 0.09472 -0.00010 8 3PY -0.00012 0.38395 0.07603 -0.00013 0.32367 9 3PZ -0.13752 0.00029 -0.00002 -0.03408 0.00000 10 4XX 0.03512 0.00000 -0.00007 0.02738 0.00006 11 4YY -0.06661 0.00025 0.00011 -0.03730 -0.00005 12 4ZZ 0.00597 -0.00019 -0.00002 -0.02053 -0.00004 13 4XY 0.00008 -0.28772 -0.03955 0.00011 -0.29482 14 4XZ 0.21448 -0.00032 0.00013 -0.01654 0.00002 15 4YZ 0.00009 -0.31461 -0.05460 0.00008 -0.25014 16 2 C 1S -0.00749 0.02834 0.03040 -0.00372 0.03089 17 2S -0.13514 -0.01250 -0.08614 -0.01250 0.07221 18 2PX 0.09628 0.09869 -0.06048 0.04090 0.01470 19 2PY 0.03272 0.22593 0.14241 0.01526 0.20929 20 2PZ -0.01812 0.01286 -0.03744 0.02656 0.03801 21 3S 0.32122 -0.80286 -0.80664 0.13257 -1.06211 22 3PX 0.09062 0.28591 -0.06687 0.06465 0.02427 23 3PY 0.00319 0.49734 0.40228 0.01696 0.72537 24 3PZ 0.18504 0.11593 0.06475 0.03540 -0.14165 25 4XX 0.01804 0.21028 0.15753 0.03082 0.27694 26 4YY -0.00705 -0.44976 -0.31147 -0.01538 -0.45879 27 4ZZ 0.02561 0.23198 0.18625 0.01100 0.13426 28 4XY -0.06208 0.00042 -0.02783 0.03045 0.00408 29 4XZ 0.13569 0.14521 -0.10582 0.05302 -0.03570 30 4YZ -0.00051 0.02961 0.15101 0.01271 0.14488 31 3 C 1S -0.00732 -0.02835 -0.03039 -0.00377 -0.03090 32 2S -0.13380 0.01264 0.08594 -0.01204 -0.07244 33 2PX 0.09609 -0.09864 0.06043 0.04113 -0.01473 34 2PY -0.03322 0.22612 0.14229 -0.01508 0.20937 35 2PZ -0.01797 -0.01263 0.03746 0.02671 -0.03790 36 3S 0.31328 0.80297 0.80665 0.13327 1.06235 37 3PX 0.09037 -0.28607 0.06672 0.06463 -0.02402 38 3PY -0.00654 0.49684 0.40252 -0.01674 0.72540 39 3PZ 0.18278 -0.11586 -0.06407 0.03456 0.14250 40 4XX 0.01843 -0.21034 -0.15763 0.03066 -0.27680 41 4YY -0.00797 0.44963 0.31135 -0.01484 0.45846 42 4ZZ 0.02600 -0.23190 -0.18603 0.01045 -0.13405 43 4XY 0.06194 0.00075 -0.02759 -0.03070 0.00447 44 4XZ 0.13579 -0.14533 0.10576 0.05331 0.03578 45 4YZ 0.00000 0.03028 0.15150 -0.01246 0.14557 46 4 H 1S -0.05741 0.00003 -0.00008 0.03385 -0.00005 47 2S -0.07440 0.00002 -0.00007 0.03102 0.00005 48 5 H 1S -0.06622 0.04615 0.13310 -0.00796 0.12062 49 2S 0.08344 0.01443 -0.03295 -0.03140 -0.22313 50 6 H 1S -0.06593 -0.04623 -0.13313 -0.00824 -0.12071 51 2S 0.08258 -0.01483 0.03333 -0.03168 0.22329 52 7 H 1S 0.00961 -0.00004 0.00005 -0.01942 -0.00002 53 2S 0.02427 0.00007 0.00003 -0.02393 0.00005 54 8 O 1S 0.01673 -0.03424 -0.00352 0.00526 -0.01774 55 2S 0.31761 -0.21143 0.07652 0.00154 -0.19114 56 2PX -0.00723 -0.04127 -0.03344 0.01508 -0.02102 57 2PY 0.03192 0.02003 0.00969 0.00922 0.00176 58 2PZ 0.00074 0.00687 -0.01971 -0.00435 -0.01405 59 3S -1.01814 0.87176 -0.11921 -0.07269 0.54163 60 3PX 0.11560 0.07675 0.13813 0.05696 0.14034 61 3PY -0.40864 0.30076 -0.02533 -0.02492 0.24648 62 3PZ -0.01838 0.01614 0.10373 0.08832 0.09961 63 4XX 0.05880 -0.05400 -0.03403 -0.01332 -0.09890 64 4YY -0.16275 0.14842 0.03431 0.03566 0.15017 65 4ZZ 0.18025 -0.22815 -0.01137 0.00516 -0.08020 66 4XY 0.03896 0.06183 0.05120 0.07669 0.11459 67 4XZ -0.03363 0.15824 -0.06347 -0.04887 0.11910 68 4YZ -0.04125 0.05225 0.02802 0.03165 0.09240 69 9 O 1S 0.01672 0.03422 0.00352 0.00524 0.01773 70 2S 0.31785 0.21106 -0.07612 0.00116 0.19131 71 2PX -0.00734 0.04121 0.03337 0.01514 0.02102 72 2PY -0.03196 0.02009 0.00965 -0.00921 0.00163 73 2PZ 0.00065 -0.00689 0.01973 -0.00431 0.01402 74 3S -1.01935 -0.87052 0.11822 -0.07189 -0.54210 75 3PX 0.11667 -0.07644 -0.13823 0.05685 -0.14023 76 3PY 0.40873 0.30004 -0.02473 0.02450 0.24709 77 3PZ -0.01773 -0.01585 -0.10412 0.08814 -0.09940 78 4XX 0.05858 0.05383 0.03421 -0.01343 0.09932 79 4YY -0.16252 -0.14820 -0.03474 0.03577 -0.15091 80 4ZZ 0.18029 0.22799 0.01160 0.00506 0.08050 81 4XY -0.03924 0.06176 0.05139 -0.07668 0.11438 82 4XZ -0.03346 -0.15807 0.06362 -0.04852 -0.11875 83 4YZ 0.04083 0.05198 0.02815 -0.03162 0.09218 84 10 C 1S 0.03554 0.09153 -0.00447 -0.02785 -0.05073 85 2S 0.11452 0.31502 -0.01587 0.05839 -0.06223 86 2PX 0.08405 0.03365 0.02771 -0.09990 -0.01249 87 2PY -0.28027 0.20398 -0.11857 0.06406 -0.25814 88 2PZ 0.27831 0.11106 0.00569 -0.24042 -0.01557 89 3S -1.08963 -4.71603 0.52904 1.12671 1.95423 90 3PX 0.13962 0.70208 0.16142 -0.14337 -0.11824 91 3PY -0.01342 1.45925 -0.52031 0.41012 -0.73467 92 3PZ 0.59134 1.69776 0.03037 -0.50741 -0.52770 93 4XX 0.27088 0.51692 -0.15023 -0.09663 -0.23095 94 4YY -0.13556 -0.47739 0.23349 -0.19857 0.48594 95 4ZZ -0.18645 -0.06294 -0.02551 0.41968 -0.26836 96 4XY 0.08660 -0.09064 0.27932 -0.08691 -0.29902 97 4XZ -0.00761 -0.33012 -0.25987 0.31769 0.14660 98 4YZ 0.36429 -0.17777 0.24293 -0.16980 0.00267 99 11 C 1S 0.03535 -0.09156 0.00459 -0.02787 0.05073 100 2S 0.11354 -0.31518 0.01585 0.05856 0.06238 101 2PX 0.08421 -0.03371 -0.02732 -0.10009 0.01240 102 2PY 0.28076 0.20390 -0.11817 -0.06392 -0.25792 103 2PZ 0.27856 -0.11112 -0.00472 -0.24039 0.01540 104 3S -1.08236 4.71728 -0.53379 1.12511 -1.95374 105 3PX 0.13920 -0.70210 -0.16093 -0.14409 0.11805 106 3PY 0.01630 1.46024 -0.51880 -0.41115 -0.73558 107 3PZ 0.58899 -1.69743 -0.02836 -0.50741 0.52708 108 4XX 0.26982 -0.51697 0.15090 -0.09595 0.23093 109 4YY -0.13393 0.47759 -0.23317 -0.19888 -0.48625 110 4ZZ -0.18695 0.06291 0.02390 0.41910 0.26885 111 4XY -0.08678 -0.09043 0.27869 0.08842 -0.29913 112 4XZ -0.00756 0.33030 0.25885 0.31903 -0.14633 113 4YZ -0.36434 -0.17739 0.24186 0.17039 0.00207 114 12 C 1S -0.05188 0.04735 0.00865 0.00430 0.01668 115 2S 0.03243 0.51742 -0.17109 -0.01812 -0.16167 116 2PX 0.01492 -0.05989 -0.04410 -0.16390 0.07132 117 2PY 0.13877 0.01882 -0.08480 -0.07749 -0.06870 118 2PZ 0.17538 -0.16457 -0.09755 -0.28910 0.15719 119 3S 1.38379 -3.08837 -0.07055 -0.42896 0.39292 120 3PX -0.01749 0.12275 0.28726 -0.59407 0.20820 121 3PY 0.62259 -1.63698 0.09134 -0.12593 0.39820 122 3PZ 0.36028 -0.49413 -0.09549 -0.92091 0.24757 123 4XX -0.07959 0.19306 0.16609 0.36274 -0.24826 124 4YY -0.39067 -0.18040 -0.03112 -0.23652 0.09131 125 4ZZ 0.40185 -0.08683 -0.16460 -0.19607 0.24071 126 4XY 0.08042 0.01488 0.21714 -0.30853 0.00546 127 4XZ 0.56982 -0.16859 0.11263 0.15631 -0.26238 128 4YZ 0.18016 -0.21338 -0.00580 -0.62535 0.03715 129 13 C 1S 0.02362 -0.02328 0.05006 0.03827 -0.00708 130 2S -0.05200 -0.08726 -0.02056 -0.08339 0.14508 131 2PX -0.11312 0.07843 0.00352 -0.15163 0.07192 132 2PY 0.10399 0.01485 -0.20711 0.05586 -0.03662 133 2PZ -0.09521 0.05597 -0.01543 -0.11318 0.04016 134 3S -0.38415 1.61351 -1.00658 -0.73237 -0.35028 135 3PX -0.21962 0.24517 0.00605 -0.28628 -0.05660 136 3PY -0.02454 0.41232 -0.76067 0.23709 -0.50832 137 3PZ -0.10859 0.33133 0.21499 -0.22823 0.18184 138 4XX -0.08082 0.03265 0.36514 -0.11480 -0.03878 139 4YY -0.02766 0.05013 -0.63581 0.13542 -0.07418 140 4ZZ 0.18323 -0.10443 0.40272 0.04649 0.03808 141 4XY 0.17986 0.06893 0.07873 0.17847 -0.27679 142 4XZ -0.12829 -0.00585 0.04049 -0.28820 0.22595 143 4YZ 0.10550 0.03957 0.12606 0.16711 -0.25658 144 14 C 1S 0.02363 0.02328 -0.05019 0.03804 0.00719 145 2S -0.05198 0.08729 0.02097 -0.08327 -0.14508 146 2PX -0.11300 -0.07837 -0.00310 -0.15146 -0.07231 147 2PY -0.10378 0.01494 -0.20698 -0.05642 -0.03684 148 2PZ -0.09531 -0.05600 0.01575 -0.11303 -0.04052 149 3S -0.38435 -1.61339 1.00897 -0.72744 0.34810 150 3PX -0.22018 -0.24491 -0.00567 -0.28598 0.05527 151 3PY 0.02554 0.41248 -0.75967 -0.23936 -0.50870 152 3PZ -0.10751 -0.33103 -0.21440 -0.22855 -0.18260 153 4XX -0.08068 -0.03258 -0.36461 -0.11621 0.03823 154 4YY -0.02772 -0.05020 0.63511 0.13791 0.07481 155 4ZZ 0.18320 0.10438 -0.40281 0.04480 -0.03801 156 4XY -0.17942 0.06889 0.08007 -0.17750 -0.27723 157 4XZ -0.12835 0.00587 -0.03941 -0.28808 -0.22697 158 4YZ -0.10538 0.03956 0.12699 -0.16601 -0.25685 159 15 C 1S -0.05184 -0.04731 -0.00867 0.00434 -0.01675 160 2S 0.03321 -0.51750 0.17117 -0.01723 0.16174 161 2PX 0.01494 0.05979 0.04467 -0.16349 -0.07157 162 2PY -0.13893 0.01880 -0.08522 0.07749 -0.06868 163 2PZ 0.17569 0.16443 0.09869 -0.28846 -0.15749 164 3S 1.38367 3.08722 0.07273 -0.43064 -0.39149 165 3PX -0.01775 -0.12362 -0.28529 -0.59462 -0.20924 166 3PY -0.62320 -1.63663 0.09056 0.12765 0.39782 167 3PZ 0.36056 0.49271 0.09913 -0.92051 -0.24862 168 4XX -0.08033 -0.19293 -0.16734 0.36196 0.24859 169 4YY -0.39027 0.18065 0.03188 -0.23724 -0.09212 170 4ZZ 0.40195 0.08655 0.16542 -0.19444 -0.24043 171 4XY -0.08061 0.01511 0.21618 0.30892 0.00571 172 4XZ 0.56956 0.16824 -0.11283 0.15573 0.26366 173 4YZ -0.18116 -0.21312 -0.00836 0.62529 0.03793 174 16 H 1S -0.09749 0.21312 -0.07156 -0.12899 0.03601 175 2S -0.07006 -0.54911 0.07500 0.11455 0.11675 176 17 H 1S -0.09762 -0.21314 0.07199 -0.12846 -0.03629 177 2S -0.06924 0.54920 -0.07552 0.11416 -0.11660 178 18 H 1S 0.21004 0.06278 0.04371 0.13706 -0.01760 179 2S 0.01876 -0.30925 -0.07288 -0.07355 0.11251 180 19 H 1S -0.07249 -0.00793 -0.07824 -0.04909 0.10660 181 2S 0.06211 -0.05619 0.08960 -0.01744 -0.04154 182 20 H 1S -0.07225 0.00799 0.07844 -0.04866 -0.10671 183 2S 0.06234 0.05627 -0.08949 -0.01779 0.04156 184 21 H 1S 0.20996 -0.06280 -0.04416 0.13693 0.01796 185 2S 0.01891 0.30906 0.07319 -0.07339 -0.11258 186 22 H 1S -0.04134 0.10357 0.07557 -0.00879 -0.08912 187 2S -0.03361 0.00447 -0.00878 0.00799 0.14013 188 23 H 1S -0.04114 -0.10358 -0.07557 -0.00912 0.08901 189 2S -0.03309 -0.00455 0.00866 0.00819 -0.14020 171 172 173 174 175 V V V V V Eigenvalues -- 2.73519 2.75552 2.83975 2.85341 2.86957 1 1 C 1S 0.05042 -0.00016 -0.00003 0.00004 -0.08259 2 2S -0.06204 0.00048 0.00000 -0.00002 0.15475 3 2PX 0.15254 -0.00054 -0.00016 0.00016 -0.27047 4 2PY 0.00025 0.28405 -0.45986 0.46975 0.00029 5 2PZ 0.14935 -0.00046 -0.00024 0.00030 -0.25156 6 3S -1.25091 0.00394 0.00076 -0.00084 1.98893 7 3PX 0.18401 -0.00068 -0.00021 0.00048 -0.40568 8 3PY 0.00032 0.33177 -0.43708 0.27009 0.00019 9 3PZ 0.10873 -0.00035 -0.00015 0.00009 -0.33433 10 4XX 0.43618 -0.00117 -0.00016 -0.00013 -0.28367 11 4YY -0.76218 0.00198 0.00012 0.00029 0.46051 12 4ZZ 0.41403 -0.00112 -0.00001 -0.00010 -0.25630 13 4XY -0.00075 -0.31296 0.30562 -0.44996 0.00004 14 4XZ 0.02229 0.00005 0.00015 -0.00035 0.18877 15 4YZ -0.00077 -0.23893 0.37344 -0.27575 0.00022 16 2 C 1S 0.03034 0.01230 0.04036 -0.11362 0.03974 17 2S -0.05135 0.01239 0.14434 -0.93002 -0.15588 18 2PX -0.24520 -0.08795 0.00960 0.24724 -0.34710 19 2PY -0.16220 0.18034 0.28853 -0.14073 -0.10569 20 2PZ -0.12035 0.03946 0.05556 -0.01634 -0.20702 21 3S -0.68194 -0.46112 -1.88297 6.26387 -1.13652 22 3PX -0.20705 -0.08308 -0.24656 0.80025 -0.47108 23 3PY -0.18231 0.61010 0.88841 -2.33526 -0.35730 24 3PZ -0.19734 0.08272 -0.46404 2.16593 -0.36966 25 4XX -0.04132 0.25474 0.24341 -0.00560 -0.26461 26 4YY -0.04415 -0.45779 -0.58688 0.29033 0.21259 27 4ZZ 0.11701 0.10476 0.27788 -0.08961 0.00449 28 4XY -0.24011 0.01307 -0.46102 -0.16844 -0.17611 29 4XZ -0.18070 -0.14800 -0.01739 0.35295 -0.40140 30 4YZ -0.14896 0.15652 -0.38914 -0.44531 -0.12408 31 3 C 1S 0.03030 -0.01241 -0.04036 0.11356 0.03984 32 2S -0.05156 -0.01264 -0.14438 0.92981 -0.15535 33 2PX -0.24493 0.08864 -0.00955 -0.24703 -0.34753 34 2PY 0.16316 0.17954 0.28850 -0.14079 0.10570 35 2PZ -0.12048 -0.03899 -0.05528 0.01631 -0.20706 36 3S -0.68090 0.46350 1.88299 -6.26253 -1.14192 37 3PX -0.20693 0.08413 0.24670 -0.80058 -0.47143 38 3PY 0.18439 0.61042 0.88793 -2.33324 0.35544 39 3PZ -0.19813 -0.08092 0.46473 -2.16744 -0.37102 40 4XX -0.04201 -0.25467 -0.24371 0.00594 -0.26410 41 4YY -0.04261 0.45799 0.58780 -0.28975 0.21145 42 4ZZ 0.11658 -0.10506 -0.27857 0.08876 0.00477 43 4XY 0.23961 0.01222 -0.46111 -0.16847 0.17689 44 4XZ -0.18010 0.14868 0.01672 -0.35324 -0.40185 45 4YZ 0.14926 0.15662 -0.38836 -0.44586 0.12419 46 4 H 1S -0.07392 0.00009 0.00002 0.00006 -0.04679 47 2S 0.21980 -0.00053 -0.00015 0.00015 -0.13570 48 5 H 1S -0.00018 0.14489 -0.20820 -0.31669 0.03279 49 2S 0.07319 -0.23099 -0.09021 0.78282 0.04806 50 6 H 1S -0.00053 -0.14483 0.20834 0.31708 0.03317 51 2S 0.07365 0.23126 0.09013 -0.78309 0.04726 52 7 H 1S -0.08212 0.00020 0.00006 -0.00002 0.00107 53 2S 0.18917 -0.00047 -0.00008 -0.00009 -0.13786 54 8 O 1S -0.05283 -0.01140 0.03964 -0.02077 -0.00729 55 2S -0.47272 -0.20188 0.30018 -0.88297 -0.09056 56 2PX -0.00561 -0.01330 0.02575 0.05141 0.06063 57 2PY 0.05162 0.01093 -0.01320 -0.05747 0.05710 58 2PZ 0.00008 -0.02563 0.02157 0.00535 0.04161 59 3S 1.73782 0.57914 -1.25651 2.88391 0.32115 60 3PX -0.18107 0.12571 -0.01468 -0.70640 -1.16832 61 3PY 0.37665 0.21269 -0.35955 0.98786 -0.34264 62 3PZ -0.04116 0.16738 -0.10915 -0.10356 -0.79074 63 4XX 0.24446 -0.10123 -0.08385 0.02764 0.35578 64 4YY -0.40932 0.14986 0.08247 0.28395 -0.33245 65 4ZZ -0.07528 -0.03442 0.17874 -0.23020 0.00702 66 4XY 0.18815 0.17320 -0.41478 -0.10571 -0.65211 67 4XZ 0.58808 0.05638 -0.23077 0.13439 0.23639 68 4YZ 0.19190 0.13019 -0.28766 0.11559 -0.45861 69 9 O 1S -0.05282 0.01164 -0.03959 0.02078 -0.00725 70 2S -0.47191 0.20438 -0.30006 0.88290 -0.08992 71 2PX -0.00563 0.01339 -0.02568 -0.05148 0.06060 72 2PY -0.05164 0.01098 -0.01315 -0.05737 -0.05718 73 2PZ 0.00014 0.02570 -0.02154 -0.00539 0.04159 74 3S 1.73574 -0.58796 1.25562 -2.88375 0.31877 75 3PX -0.18127 -0.12568 0.01411 0.70758 -1.16737 76 3PY -0.37573 0.21568 -0.35941 0.98705 0.34438 77 3PZ -0.04183 -0.16779 0.10866 0.10467 -0.79009 78 4XX 0.24472 0.10082 0.08367 -0.02810 0.35602 79 4YY -0.40965 -0.14916 -0.08147 -0.28353 -0.33338 80 4ZZ -0.07543 0.03520 -0.17925 0.23027 0.00778 81 4XY -0.18875 0.17446 -0.41450 -0.10611 0.65146 82 4XZ 0.58786 -0.05854 0.22991 -0.13464 0.23662 83 4YZ -0.19222 0.13133 -0.28731 0.11505 0.45823 84 10 C 1S -0.00387 -0.04716 -0.01112 -0.00236 -0.00769 85 2S -0.06176 -0.33377 -0.07607 0.17605 0.05124 86 2PX -0.00355 -0.02718 -0.00418 -0.03764 0.01412 87 2PY 0.02582 0.12736 0.02845 0.01492 -0.00382 88 2PZ -0.01291 -0.13710 -0.01816 -0.11988 -0.01984 89 3S 0.13293 3.80530 0.53799 1.21963 0.09490 90 3PX -0.00253 -0.82246 -0.06820 -0.34842 -0.03183 91 3PY -0.01129 -0.73580 -0.16474 0.06334 0.07486 92 3PZ -0.06722 -1.92238 -0.28286 -0.62670 -0.05383 93 4XX -0.01266 -0.19165 -0.01809 -0.08917 -0.02493 94 4YY 0.01198 -0.18556 -0.04494 0.03316 -0.04327 95 4ZZ 0.02154 0.37511 0.05658 0.03430 0.02867 96 4XY -0.01871 0.18335 -0.03794 0.11853 -0.01422 97 4XZ -0.02497 0.15611 0.02276 0.08021 -0.00262 98 4YZ -0.02691 0.03391 -0.00739 -0.00915 -0.02900 99 11 C 1S -0.00368 0.04720 0.01113 0.00236 -0.00774 100 2S -0.06022 0.33438 0.07615 -0.17601 0.05087 101 2PX -0.00345 0.02738 0.00423 0.03767 0.01409 102 2PY -0.02515 0.12753 0.02849 0.01479 0.00372 103 2PZ -0.01237 0.13735 0.01824 0.11988 -0.01997 104 3S 0.11694 -3.80719 -0.53858 -1.21968 0.09853 105 3PX 0.00099 0.82271 0.06826 0.34857 -0.03255 106 3PY 0.00827 -0.73703 -0.16478 0.06297 -0.07375 107 3PZ -0.05895 1.92273 0.28297 0.62672 -0.05557 108 4XX -0.01188 0.19180 0.01811 0.08914 -0.02506 109 4YY 0.01295 0.18536 0.04495 -0.03311 -0.04348 110 4ZZ 0.01976 -0.37538 -0.05668 -0.03438 0.02900 111 4XY 0.01971 0.18330 -0.03794 0.11857 0.01419 112 4XZ -0.02554 -0.15626 -0.02287 -0.08020 -0.00245 113 4YZ 0.02705 0.03411 -0.00737 -0.00914 0.02885 114 12 C 1S -0.00378 -0.08035 0.00170 -0.05321 -0.00932 115 2S -0.05773 -0.88639 -0.07844 -0.90349 -0.07401 116 2PX -0.00543 -0.07532 -0.01093 0.03427 0.00028 117 2PY -0.00891 -0.00324 -0.00638 -0.08648 -0.01449 118 2PZ -0.01700 0.11322 0.06093 0.02176 -0.02452 119 3S 0.14250 4.65280 0.31852 2.78022 0.31186 120 3PX -0.01623 -0.39303 -0.07781 0.38091 -0.10280 121 3PY 0.00696 2.15528 0.18960 1.31978 0.11938 122 3PZ -0.12171 0.18212 -0.00072 0.23376 -0.25044 123 4XX 0.02275 0.05505 -0.03766 0.14033 0.04429 124 4YY 0.02021 0.16923 0.03747 0.04589 -0.02577 125 4ZZ -0.02522 0.00327 0.06236 0.05544 -0.01572 126 4XY -0.03760 -0.15460 -0.03395 0.16475 -0.05518 127 4XZ -0.02126 0.41446 0.02574 0.02809 0.01726 128 4YZ -0.01633 0.16470 0.04063 0.08178 -0.06369 129 13 C 1S 0.00464 0.04133 0.00242 0.02723 0.01278 130 2S 0.04428 0.28764 -0.00110 0.15211 0.08655 131 2PX 0.00229 -0.15499 -0.02034 -0.07650 -0.00747 132 2PY 0.00322 0.13814 0.01693 -0.03681 0.03033 133 2PZ -0.00207 -0.13650 -0.00727 -0.02572 -0.02303 134 3S -0.15112 -2.60730 -0.15693 -1.64902 -0.37058 135 3PX -0.08973 -0.94469 -0.03257 -0.10418 -0.22376 136 3PY 0.02647 0.00451 0.05271 -0.51356 0.03020 137 3PZ -0.02997 -0.67438 -0.05195 -0.30851 -0.05803 138 4XX -0.00499 -0.21997 -0.05851 0.06481 -0.03611 139 4YY 0.01477 0.38234 0.06786 -0.12484 0.02570 140 4ZZ -0.01422 -0.15579 0.01084 0.06279 0.01062 141 4XY 0.00913 0.08414 -0.01218 -0.00072 0.02821 142 4XZ -0.02373 -0.25803 0.01070 0.03225 -0.04826 143 4YZ -0.00742 0.09524 -0.00403 -0.03287 0.00381 144 14 C 1S 0.00445 -0.04133 -0.00242 -0.02724 0.01284 145 2S 0.04290 -0.28754 0.00112 -0.15221 0.08701 146 2PX 0.00298 0.15503 0.02034 0.07649 -0.00755 147 2PY -0.00262 0.13794 0.01690 -0.03676 -0.03044 148 2PZ -0.00144 0.13652 0.00726 0.02581 -0.02316 149 3S -0.13935 2.60706 0.15697 1.64932 -0.37356 150 3PX -0.08555 0.94458 0.03258 0.10423 -0.22523 151 3PY -0.02629 0.00387 0.05275 -0.51372 -0.02978 152 3PZ -0.02716 0.67435 0.05190 0.30839 -0.05862 153 4XX -0.00406 0.21995 0.05853 -0.06480 -0.03635 154 4YY 0.01316 -0.38255 -0.06785 0.12486 0.02611 155 4ZZ -0.01351 0.15595 -0.01088 -0.06281 0.01047 156 4XY -0.00860 0.08367 -0.01228 -0.00041 -0.02812 157 4XZ -0.02248 0.25805 -0.01077 -0.03208 -0.04852 158 4YZ 0.00802 0.09488 -0.00407 -0.03277 -0.00378 159 15 C 1S -0.00340 0.08034 -0.00171 0.05324 -0.00935 160 2S -0.05411 0.88649 0.07850 0.90348 -0.07470 161 2PX -0.00505 0.07540 0.01097 -0.03438 0.00018 162 2PY 0.00899 -0.00336 -0.00640 -0.08639 0.01453 163 2PZ -0.01742 -0.11306 -0.06093 -0.02165 -0.02436 164 3S 0.12231 -4.65154 -0.31807 -2.78117 0.31544 165 3PX -0.01442 0.39375 0.07794 -0.38050 -0.10353 166 3PY 0.00227 2.15464 0.18935 1.32015 -0.12109 167 3PZ -0.12231 -0.18007 0.00124 -0.23291 -0.25054 168 4XX 0.02244 -0.05545 0.03763 -0.14044 0.04427 169 4YY 0.01957 -0.16896 -0.03745 -0.04581 -0.02554 170 4ZZ -0.02503 -0.00308 -0.06231 -0.05543 -0.01554 171 4XY 0.03699 -0.15449 -0.03395 0.16460 0.05545 172 4XZ -0.02313 -0.41406 -0.02556 -0.02810 0.01771 173 4YZ 0.01704 0.16438 0.04053 0.08175 0.06349 174 16 H 1S 0.02327 -0.10247 -0.00272 -0.03393 0.00222 175 2S -0.00823 0.49575 0.08143 0.12656 0.02640 176 17 H 1S 0.02376 0.10249 0.00275 0.03395 0.00214 177 2S -0.01040 -0.49580 -0.08143 -0.12658 0.02689 178 18 H 1S -0.03824 -0.11006 -0.01649 -0.03236 -0.00160 179 2S 0.02169 0.51369 0.09169 0.21574 0.03555 180 19 H 1S 0.03311 0.14198 -0.00259 0.03223 0.03980 181 2S -0.03604 0.01427 0.02350 0.01051 -0.03332 182 20 H 1S 0.03252 -0.14207 0.00259 -0.03230 0.04007 183 2S -0.03634 -0.01414 -0.02355 -0.01040 -0.03344 184 21 H 1S -0.03777 0.10991 0.01646 0.03228 -0.00171 185 2S 0.01961 -0.51358 -0.09163 -0.21560 0.03613 186 22 H 1S -0.00499 -0.09204 -0.03581 -0.08314 -0.00105 187 2S -0.00664 -0.00375 -0.00523 -0.12901 -0.04164 188 23 H 1S -0.00463 0.09206 0.03578 0.08325 -0.00111 189 2S -0.00657 0.00372 0.00523 0.12910 -0.04139 176 177 178 179 180 V V V V V Eigenvalues -- 2.93931 3.12534 3.13298 4.01603 4.11846 1 1 C 1S 0.00000 0.00000 0.00000 -0.13146 -0.00003 2 2S 0.00001 0.00007 -0.00001 1.11665 0.00009 3 2PX 0.00000 -0.00005 -0.00002 0.15424 0.00003 4 2PY -0.02648 -0.25707 -0.09754 -0.00004 -0.07442 5 2PZ -0.00001 -0.00006 -0.00003 0.11640 -0.00006 6 3S -0.00005 -0.00027 -0.00001 -1.95649 -0.00006 7 3PX 0.00002 0.00001 -0.00007 0.64075 -0.00022 8 3PY -0.03707 -0.69798 -0.27002 -0.00023 -0.34608 9 3PZ 0.00000 -0.00027 -0.00011 0.59604 0.00009 10 4XX 0.00003 0.00010 0.00004 -0.63997 -0.00011 11 4YY -0.00005 -0.00032 -0.00010 -0.47649 0.00003 12 4ZZ 0.00002 0.00015 0.00005 -0.63103 -0.00015 13 4XY 0.04643 0.30701 0.12020 0.00004 -0.03943 14 4XZ 0.00002 0.00015 0.00006 -0.05111 -0.00001 15 4YZ 0.03303 0.25628 0.09344 0.00008 -0.08655 16 2 C 1S 0.00292 -0.06926 -0.01960 -0.01862 -0.07718 17 2S 0.04300 -0.26045 -0.14923 0.33000 0.99399 18 2PX -0.00006 0.36338 0.15242 -0.05870 -0.15794 19 2PY 0.02694 0.22947 0.07347 -0.05876 0.10134 20 2PZ 0.01860 0.15074 0.03032 -0.00457 -0.03987 21 3S -0.08976 3.36756 1.07564 -0.99213 -3.18974 22 3PX 0.14281 1.18719 0.44548 -0.41102 -1.44409 23 3PY 0.02899 -0.47596 -0.06622 -0.11026 0.70352 24 3PZ 0.00464 1.59976 0.62563 -0.36661 -1.62313 25 4XX 0.01015 0.37840 0.13217 -0.09809 -0.51299 26 4YY -0.04046 -0.29139 -0.09328 -0.10275 -0.56167 27 4ZZ 0.02505 -0.06354 0.01678 -0.07328 -0.40003 28 4XY 0.08202 0.40138 0.15504 0.08058 0.00845 29 4XZ 0.01226 0.41412 0.16455 -0.07090 -0.14479 30 4YZ 0.09614 0.30446 0.09633 0.04940 0.02572 31 3 C 1S -0.00291 0.06921 0.01957 -0.01860 0.07731 32 2S -0.04304 0.26029 0.14913 0.33001 -0.99433 33 2PX 0.00005 -0.36333 -0.15240 -0.05873 0.15798 34 2PY 0.02695 0.22967 0.07358 0.05874 0.10125 35 2PZ -0.01858 -0.15065 -0.03032 -0.00450 0.04004 36 3S 0.08951 -3.36690 -1.07535 -0.99347 3.18851 37 3PX -0.14277 -1.18699 -0.44554 -0.41122 1.44396 38 3PY 0.02914 -0.47416 -0.06571 0.11011 0.70189 39 3PZ -0.00466 -1.59979 -0.62565 -0.36715 1.62345 40 4XX -0.01016 -0.37794 -0.13207 -0.09807 0.51321 41 4YY 0.04033 0.29064 0.09302 -0.10267 0.56201 42 4ZZ -0.02485 0.06372 -0.01672 -0.07325 0.40056 43 4XY 0.08205 0.40190 0.15529 -0.08063 0.00828 44 4XZ -0.01215 -0.41363 -0.16444 -0.07102 0.14483 45 4YZ 0.09624 0.30477 0.09646 -0.04953 0.02586 46 4 H 1S 0.00001 0.00004 0.00000 0.25152 0.00000 47 2S -0.00001 0.00005 0.00002 -0.09875 -0.00014 48 5 H 1S 0.06828 0.17326 0.04241 0.09864 0.05481 49 2S -0.04719 0.22297 0.11407 -0.03189 -0.50280 50 6 H 1S -0.06833 -0.17315 -0.04240 0.09874 -0.05487 51 2S 0.04723 -0.22299 -0.11419 -0.03224 0.50311 52 7 H 1S 0.00000 0.00000 0.00000 0.23503 0.00005 53 2S 0.00000 -0.00005 0.00000 -0.01749 0.00011 54 8 O 1S -0.00443 0.00918 -0.00189 -0.38961 0.39080 55 2S 0.02122 -0.49424 -0.16064 -0.43068 0.61557 56 2PX -0.02101 0.00786 -0.00031 0.05884 -0.07198 57 2PY -0.00400 0.03183 0.01297 -0.13656 0.16010 58 2PZ -0.00727 0.00346 0.00626 0.01873 -0.01280 59 3S 0.02693 1.64251 0.61524 4.80173 -5.38303 60 3PX -0.02486 -1.40580 -0.51574 -0.23196 0.97125 61 3PY -0.01059 0.08704 0.01523 0.99295 -0.85589 62 3PZ -0.04654 -0.82456 -0.31652 -0.03284 0.42808 63 4XX 0.02231 0.53851 0.18568 -1.22789 1.10370 64 4YY -0.06293 -0.28867 -0.11987 -1.14647 1.23223 65 4ZZ 0.01088 0.09749 0.01013 -1.33285 1.34727 66 4XY -0.02582 -0.42986 -0.15354 0.05127 0.17011 67 4XZ 0.03083 0.33155 0.12423 0.10178 -0.23746 68 4YZ -0.01538 -0.31211 -0.10875 0.08758 0.07273 69 9 O 1S 0.00442 -0.00920 0.00188 -0.38947 -0.39094 70 2S -0.02127 0.49445 0.16070 -0.43051 -0.61571 71 2PX 0.02099 -0.00793 0.00027 0.05887 0.07213 72 2PY -0.00402 0.03182 0.01297 0.13645 0.16011 73 2PZ 0.00726 -0.00345 -0.00626 0.01883 0.01292 74 3S -0.02669 -1.64261 -0.61518 4.79987 5.38464 75 3PX 0.02482 1.40635 0.51586 -0.23218 -0.97192 76 3PY -0.01067 0.08591 0.01476 -0.99248 -0.85537 77 3PZ 0.04650 0.82459 0.31642 -0.03349 -0.42868 78 4XX -0.02233 -0.53912 -0.18589 -1.22739 -1.10395 79 4YY 0.06292 0.28933 0.12008 -1.14589 -1.23291 80 4ZZ -0.01088 -0.09773 -0.01024 -1.33244 -1.34774 81 4XY -0.02576 -0.42946 -0.15332 -0.05134 0.16991 82 4XZ -0.03081 -0.33194 -0.12432 0.10168 0.23759 83 4YZ -0.01530 -0.31167 -0.10854 -0.08747 0.07267 84 10 C 1S -0.00507 -0.01739 0.05129 0.02064 -0.05327 85 2S -0.01844 0.18460 -0.03313 -0.19720 0.54034 86 2PX -0.08150 -0.01305 0.00564 0.00672 0.05294 87 2PY 0.40704 -0.03919 0.06032 0.02933 0.05020 88 2PZ -0.23136 -0.07108 0.07851 -0.00270 0.05122 89 3S 0.30567 1.14072 -1.66950 -0.05244 -1.17474 90 3PX -0.24270 -0.32888 0.33050 0.05232 0.18385 91 3PY 1.30919 -0.31570 0.40818 -0.02450 0.35241 92 3PZ -0.99129 -0.47536 0.72858 0.01603 0.61398 93 4XX 0.02858 -0.14920 0.29062 0.09777 -0.18959 94 4YY -0.64760 0.16748 -0.33227 0.09614 -0.38755 95 4ZZ 0.59830 -0.11362 0.11920 0.09011 -0.31391 96 4XY -0.17275 -0.01005 0.21317 -0.01657 0.01121 97 4XZ 0.24715 -0.00205 0.06981 -0.03142 -0.05281 98 4YZ -0.34482 -0.21780 0.67692 -0.00204 0.03125 99 11 C 1S 0.00506 0.01739 -0.05130 0.02059 0.05341 100 2S 0.01835 -0.18458 0.03317 -0.19660 -0.54126 101 2PX 0.08168 0.01307 -0.00567 0.00673 -0.05298 102 2PY 0.40686 -0.03922 0.06031 -0.02940 0.05011 103 2PZ 0.23157 0.07106 -0.07849 -0.00273 -0.05129 104 3S -0.30544 -1.14045 1.66974 -0.05301 1.17379 105 3PX 0.24317 0.32887 -0.33056 0.05239 -0.18380 106 3PY 1.30859 -0.31620 0.40864 0.02449 0.35310 107 3PZ 0.99187 0.47506 -0.72839 0.01649 -0.61360 108 4XX -0.02877 0.14916 -0.29059 0.09756 0.19020 109 4YY 0.64804 -0.16726 0.33157 0.09578 0.38804 110 4ZZ -0.59855 0.11344 -0.11856 0.08982 0.31454 111 4XY -0.17247 -0.01017 0.21351 0.01657 0.01127 112 4XZ -0.24748 0.00200 -0.06947 -0.03141 0.05288 113 4YZ -0.34391 -0.21800 0.67725 0.00203 0.03138 114 12 C 1S -0.00601 -0.04533 0.03687 -0.01058 0.01863 115 2S 0.11950 -0.49847 -0.18614 -0.10372 0.51371 116 2PX 0.15156 -0.00400 -0.02840 0.01322 -0.02048 117 2PY 0.12268 -0.03563 -0.08273 -0.01724 0.00719 118 2PZ 0.30076 0.03062 -0.19952 -0.00827 -0.05432 119 3S 0.65502 2.17050 -1.09631 0.42019 -1.80329 120 3PX 0.67648 -0.03534 0.23937 -0.10987 0.01533 121 3PY 0.18645 1.05965 -0.45929 0.20958 -1.03289 122 3PZ 1.25613 -0.10236 -0.18451 -0.15735 0.05374 123 4XX -0.22906 0.13315 0.02555 0.03068 -0.14765 124 4YY 0.05619 -0.13558 0.46193 -0.01623 -0.08927 125 4ZZ 0.23728 0.13916 -0.36409 0.01325 -0.13819 126 4XY 0.28323 0.00932 -0.00686 -0.01884 -0.01932 127 4XZ -0.01293 0.17020 -0.39889 0.00710 -0.08669 128 4YZ 0.53972 -0.02862 0.00150 -0.03827 -0.01428 129 13 C 1S -0.00088 0.03666 -0.02751 -0.02740 0.00509 130 2S 0.01454 0.25625 0.06040 0.30893 -0.52359 131 2PX 0.08832 -0.05581 0.08962 -0.00691 0.01763 132 2PY -0.13242 0.02773 -0.04813 0.02600 0.00444 133 2PZ 0.07895 -0.06389 0.05658 -0.01787 0.05324 134 3S 0.18131 -1.84291 0.68070 -0.23964 1.54079 135 3PX 0.52481 -0.63528 0.08385 -0.19642 0.68747 136 3PY -0.73816 -0.34469 0.00661 0.02261 0.42038 137 3PZ 0.18512 -0.23505 0.14164 -0.07424 0.16139 138 4XX 0.23670 -0.04154 0.04189 -0.16957 0.17517 139 4YY -0.36489 0.00428 0.02392 -0.11392 0.17727 140 4ZZ 0.14117 0.01650 -0.17405 -0.14346 0.15415 141 4XY -0.08636 0.08516 -0.24890 0.01411 -0.00088 142 4XZ 0.21628 -0.08035 0.07094 -0.03060 0.06036 143 4YZ -0.08455 0.04835 -0.17601 -0.00356 -0.00081 144 14 C 1S 0.00088 -0.03667 0.02750 -0.02740 -0.00509 145 2S -0.01445 -0.25605 -0.06027 0.30913 0.52345 146 2PX -0.08835 0.05581 -0.08957 -0.00687 -0.01756 147 2PY -0.13234 0.02764 -0.04804 -0.02598 0.00452 148 2PZ -0.07898 0.06388 -0.05660 -0.01790 -0.05318 149 3S -0.18131 1.84240 -0.68072 -0.23980 -1.54043 150 3PX -0.52523 0.63493 -0.08384 -0.19688 -0.68718 151 3PY -0.73782 -0.34523 0.00670 -0.02242 0.42089 152 3PZ -0.18530 0.23504 -0.14157 -0.07419 -0.16140 153 4XX -0.23672 0.04151 -0.04212 -0.16964 -0.17508 154 4YY 0.36500 -0.00446 -0.02360 -0.11399 -0.17722 155 4ZZ -0.14129 -0.01647 0.17386 -0.14355 -0.15412 156 4XY -0.08585 0.08514 -0.24880 -0.01406 -0.00087 157 4XZ -0.21634 0.08042 -0.07112 -0.03064 -0.06029 158 4YZ -0.08426 0.04831 -0.17600 0.00360 -0.00074 159 15 C 1S 0.00602 0.04534 -0.03686 -0.01054 -0.01879 160 2S -0.11949 0.49837 0.18606 -0.10389 -0.51281 161 2PX -0.15144 0.00394 0.02831 0.01319 0.02050 162 2PY 0.12287 -0.03562 -0.08282 0.01727 0.00721 163 2PZ -0.30066 -0.03057 0.19951 -0.00832 0.05418 164 3S -0.65514 -2.17064 1.09598 0.41973 1.80445 165 3PX -0.67603 0.03530 -0.23969 -0.11004 -0.01523 166 3PY 0.18755 1.05962 -0.45917 -0.20935 -1.03292 167 3PZ -1.25643 0.10251 0.18409 -0.15780 -0.05381 168 4XX 0.22930 -0.13323 -0.02578 0.03080 0.14715 169 4YY -0.05682 0.13571 -0.46179 -0.01615 0.08858 170 4ZZ -0.23686 -0.13916 0.36422 0.01340 0.13746 171 4XY 0.28295 0.00948 -0.00720 0.01886 -0.01939 172 4XZ 0.01335 -0.17014 0.39866 0.00711 0.08649 173 4YZ 0.53986 -0.02831 0.00079 0.03828 -0.01431 174 16 H 1S -0.00890 0.10716 -0.29241 -0.00294 0.03471 175 2S 0.03766 0.10831 -0.04197 0.01704 -0.19375 176 17 H 1S 0.00891 -0.10720 0.29242 -0.00290 -0.03471 177 2S -0.03764 -0.10829 0.04199 0.01691 0.19387 178 18 H 1S -0.02375 0.05943 -0.21096 0.00423 -0.00804 179 2S 0.05567 0.18390 0.03060 0.07250 -0.25047 180 19 H 1S -0.02512 0.10473 0.07698 0.04943 -0.12486 181 2S -0.03115 -0.01898 -0.11810 -0.06089 0.04518 182 20 H 1S 0.02516 -0.10471 -0.07693 0.04953 0.12487 183 2S 0.03120 0.01917 0.11815 -0.06099 -0.04542 184 21 H 1S 0.02369 -0.05948 0.21087 0.00422 0.00812 185 2S -0.05570 -0.18391 -0.03064 0.07256 0.25027 186 22 H 1S -0.01089 -0.02425 0.00672 0.01521 0.03002 187 2S -0.02656 0.03950 0.04693 -0.05969 -0.15182 188 23 H 1S 0.01089 0.02432 -0.00673 0.01525 -0.03006 189 2S 0.02657 -0.03955 -0.04695 -0.05951 0.15184 181 182 183 184 185 V V V V V Eigenvalues -- 4.15137 4.24721 4.28717 4.38998 4.42131 1 1 C 1S 0.05784 -0.15913 -0.35796 0.23979 -0.00026 2 2S -0.20013 1.10460 1.91465 -1.38254 0.00141 3 2PX -0.01770 0.03388 0.08231 -0.06954 0.00009 4 2PY 0.00000 -0.00005 -0.00005 0.00000 -0.03058 5 2PZ 0.00443 0.08256 0.06675 -0.00923 -0.00003 6 3S -0.40764 0.28872 2.15376 -1.68353 0.00202 7 3PX 0.16720 0.33681 -0.19875 0.28727 -0.00055 8 3PY -0.00008 -0.00014 0.00005 -0.00019 -0.17171 9 3PZ 0.04092 0.02883 -0.08814 0.02652 0.00003 10 4XX 0.18352 -0.66132 -1.33149 0.97897 -0.00105 11 4YY 0.17518 -0.74803 -1.50563 1.02770 -0.00105 12 4ZZ 0.18847 -0.67911 -1.35862 0.90291 -0.00098 13 4XY 0.00000 0.00001 -0.00002 -0.00001 -0.00558 14 4XZ -0.04389 -0.06975 -0.00614 0.03273 -0.00003 15 4YZ -0.00001 -0.00003 -0.00005 0.00002 -0.03129 16 2 C 1S -0.17036 -0.10726 0.20015 0.22009 0.06380 17 2S 1.09640 0.66364 -0.93588 -1.11555 -0.60893 18 2PX -0.03341 -0.01240 0.02083 -0.00106 -0.02722 19 2PY -0.05917 -0.06761 0.02354 0.02323 -0.04476 20 2PZ -0.03792 -0.00310 0.06231 0.07823 0.01318 21 3S 0.44916 0.41169 -0.59504 -1.13378 -0.35544 22 3PX 0.05653 -0.21154 0.09984 -0.03550 -0.46605 23 3PY 0.03303 0.18508 0.12656 -0.08910 0.01427 24 3PZ 0.02667 -0.14500 -0.11618 -0.26261 -0.07732 25 4XX -0.72059 -0.42773 0.72057 0.86590 0.35925 26 4YY -0.61561 -0.38557 0.64517 0.75790 0.36189 27 4ZZ -0.67747 -0.44369 0.73892 0.82612 0.31438 28 4XY -0.02758 -0.02182 0.02624 0.03083 0.02901 29 4XZ -0.01166 -0.05788 0.02028 0.04757 -0.03217 30 4YZ 0.00222 -0.01384 -0.00763 -0.00982 -0.00798 31 3 C 1S -0.17041 -0.10718 0.20016 0.22012 -0.06424 32 2S 1.09666 0.66302 -0.93585 -1.11511 0.61142 33 2PX -0.03342 -0.01227 0.02081 -0.00100 0.02723 34 2PY 0.05917 0.06769 -0.02361 -0.02330 -0.04474 35 2PZ -0.03788 -0.00303 0.06229 0.07824 -0.01338 36 3S 0.45015 0.41200 -0.59513 -1.13489 0.35722 37 3PX 0.05707 -0.21149 0.09984 -0.03478 0.46608 38 3PY -0.03294 -0.18502 -0.12634 0.08903 0.01437 39 3PZ 0.02725 -0.14481 -0.11620 -0.26291 0.07783 40 4XX -0.72069 -0.42737 0.72057 0.86576 -0.36108 41 4YY -0.61584 -0.38516 0.64517 0.75794 -0.36346 42 4ZZ -0.67762 -0.44331 0.73893 0.82610 -0.31614 43 4XY 0.02760 0.02188 -0.02626 -0.03083 0.02895 44 4XZ -0.01159 -0.05784 0.02028 0.04764 0.03214 45 4YZ -0.00214 0.01396 0.00751 0.00966 -0.00800 46 4 H 1S 0.00708 0.11901 0.05776 0.04238 -0.00010 47 2S 0.06179 -0.15042 -0.46087 0.27598 -0.00039 48 5 H 1S 0.06868 0.00863 -0.10180 -0.06334 -0.04886 49 2S -0.12539 -0.26580 0.14470 0.18026 0.00833 50 6 H 1S 0.06873 0.00855 -0.10175 -0.06328 0.04909 51 2S -0.12525 -0.26576 0.14479 0.18032 -0.00855 52 7 H 1S -0.02361 0.03393 0.05755 -0.05066 0.00008 53 2S 0.01402 -0.27016 -0.38698 0.19941 -0.00013 54 8 O 1S 0.01814 -0.00221 0.08937 -0.11997 0.12119 55 2S -0.01356 -0.12805 0.02907 -0.12807 0.15944 56 2PX -0.04018 -0.01597 0.03474 0.03145 -0.05024 57 2PY 0.01043 0.01288 0.04026 -0.07633 0.06188 58 2PZ -0.01847 0.00003 0.03045 0.01726 0.00098 59 3S -0.12496 0.29529 -1.06361 1.76714 -1.49876 60 3PX 0.00705 -0.01940 0.07965 -0.10129 0.14697 61 3PY 0.04503 0.25406 -0.06318 0.23271 -0.21034 62 3PZ -0.00350 0.02422 0.05983 0.01250 0.02437 63 4XX 0.10998 0.03987 0.22625 -0.46972 0.40873 64 4YY 0.06174 0.11690 0.46146 -0.44819 0.40279 65 4ZZ 0.08727 -0.00149 0.25957 -0.42874 0.42726 66 4XY -0.05059 0.02001 0.14933 -0.03590 0.00419 67 4XZ 0.06938 0.08601 -0.02516 -0.10304 0.00072 68 4YZ -0.02845 0.04688 0.12314 -0.01975 -0.01285 69 9 O 1S 0.01804 -0.00234 0.08937 -0.12014 -0.12095 70 2S -0.01374 -0.12827 0.02910 -0.12826 -0.15915 71 2PX -0.04016 -0.01591 0.03471 0.03154 0.05019 72 2PY -0.01036 -0.01282 -0.04032 0.07640 0.06169 73 2PZ -0.01846 0.00003 0.03041 0.01727 -0.00093 74 3S -0.12344 0.29695 -1.06372 1.76897 1.49514 75 3PX 0.00676 -0.01984 0.07974 -0.10152 -0.14695 76 3PY -0.04521 -0.25432 0.06307 -0.23297 -0.20962 77 3PZ -0.00366 0.02396 0.05990 0.01235 -0.02475 78 4XX 0.10974 0.03951 0.22616 -0.47028 -0.40775 79 4YY 0.06133 0.11655 0.46176 -0.44881 -0.40188 80 4ZZ 0.08694 -0.00204 0.25947 -0.42932 -0.42643 81 4XY 0.05056 -0.01998 -0.14922 0.03601 0.00410 82 4XZ 0.06947 0.08606 -0.02532 -0.10297 -0.00049 83 4YZ 0.02841 -0.04681 -0.12295 0.01980 -0.01288 84 10 C 1S -0.14946 -0.22552 -0.06663 -0.21620 0.21575 85 2S 1.05613 1.24689 0.41137 1.06645 -1.27763 86 2PX -0.03309 0.01979 -0.00662 -0.01990 0.02544 87 2PY -0.04194 -0.04984 -0.02376 -0.01072 -0.15456 88 2PZ -0.02760 0.11116 0.03645 0.07994 -0.04624 89 3S 0.28376 0.94361 -0.00527 0.91693 -0.43813 90 3PX 0.07500 -0.01541 0.02494 0.04092 -0.26551 91 3PY 0.07007 0.03726 -0.07061 -0.00241 0.15810 92 3PZ 0.10334 -0.21746 0.02110 -0.22234 -0.34842 93 4XX -0.58769 -0.86482 -0.25581 -0.81713 0.82874 94 4YY -0.55649 -0.76613 -0.25056 -0.71167 1.02190 95 4ZZ -0.58590 -0.91613 -0.27099 -0.79543 0.81227 96 4XY -0.00637 0.02542 -0.01551 -0.01226 0.02986 97 4XZ 0.00232 -0.01757 -0.03317 -0.04288 -0.00580 98 4YZ -0.01420 0.03739 0.00967 -0.00783 -0.01480 99 11 C 1S -0.14942 -0.22551 -0.06661 -0.21664 -0.21523 100 2S 1.05570 1.24674 0.41124 1.06924 1.27514 101 2PX -0.03308 0.01981 -0.00662 -0.01995 -0.02550 102 2PY 0.04201 0.04978 0.02373 0.01034 -0.15475 103 2PZ -0.02757 0.11116 0.03644 0.08002 0.04576 104 3S 0.28469 0.94419 -0.00560 0.91684 0.43479 105 3PX 0.07474 -0.01554 0.02501 0.04161 0.26567 106 3PY -0.06980 -0.03691 0.07050 0.00259 0.15806 107 3PZ 0.10272 -0.21771 0.02119 -0.22102 0.34934 108 4XX -0.58749 -0.86482 -0.25575 -0.81885 -0.82675 109 4YY -0.55621 -0.76598 -0.25046 -0.71386 -1.02013 110 4ZZ -0.58567 -0.91606 -0.27087 -0.79712 -0.81017 111 4XY 0.00636 -0.02538 0.01553 0.01236 0.02984 112 4XZ 0.00234 -0.01762 -0.03313 -0.04285 0.00598 113 4YZ 0.01420 -0.03728 -0.00962 0.00786 -0.01473 114 12 C 1S -0.13148 0.06516 -0.01385 -0.03795 -0.20348 115 2S 0.80404 -0.29476 -0.04832 0.11471 0.64930 116 2PX -0.03255 0.05436 -0.02688 0.02694 -0.02767 117 2PY 0.02986 0.03545 0.02011 0.02077 -0.06149 118 2PZ 0.03091 0.12015 -0.00127 0.06021 0.08313 119 3S 0.31368 -0.47080 0.05218 0.06620 1.50942 120 3PX -0.01450 -0.20136 0.22721 -0.00171 0.00059 121 3PY 0.02202 -0.04168 0.04134 -0.02241 0.68890 122 3PZ -0.01872 -0.16842 0.15766 -0.21304 0.08907 123 4XX -0.44702 0.17042 0.03453 -0.08557 -0.65683 124 4YY -0.53430 0.26257 -0.03545 -0.13658 -0.63047 125 4ZZ -0.42952 0.30977 0.03264 -0.02770 -0.55160 126 4XY -0.03662 0.04857 0.01391 0.03262 -0.01154 127 4XZ 0.06496 0.00886 0.03529 -0.01363 0.11684 128 4YZ -0.01190 0.10423 0.00443 0.03487 0.03336 129 13 C 1S -0.20721 0.21898 -0.13860 0.01690 -0.17856 130 2S 1.25775 -1.09707 0.70653 -0.04699 1.04111 131 2PX 0.00085 0.03539 -0.03789 -0.01507 -0.04751 132 2PY 0.02504 0.00068 0.00571 -0.00128 -0.05770 133 2PZ -0.00050 0.02242 0.00759 0.03755 0.00470 134 3S 0.62299 -0.97771 0.73172 -0.19785 0.51207 135 3PX -0.07406 -0.08801 0.12471 0.02057 -0.06325 136 3PY -0.04910 0.05639 -0.08848 0.02839 -0.00335 137 3PZ -0.02992 -0.04793 -0.05001 -0.14771 -0.33317 138 4XX -0.81633 0.81613 -0.51623 0.06904 -0.68477 139 4YY -0.70916 0.71757 -0.46232 0.04416 -0.79430 140 4ZZ -0.80950 0.81847 -0.53057 0.05512 -0.65728 141 4XY -0.01708 0.01522 -0.00702 -0.00808 -0.02163 142 4XZ 0.01464 -0.02424 -0.01159 -0.01522 0.03266 143 4YZ -0.01066 -0.00114 0.00240 -0.00799 -0.02981 144 14 C 1S -0.20725 0.21899 -0.13847 0.01729 0.17878 145 2S 1.25832 -1.09684 0.70545 -0.04961 -1.04240 146 2PX 0.00083 0.03539 -0.03791 -0.01498 0.04764 147 2PY -0.02502 -0.00071 -0.00573 0.00115 -0.05766 148 2PZ -0.00053 0.02238 0.00760 0.03754 -0.00470 149 3S 0.62191 -0.97856 0.73186 -0.19809 -0.51347 150 3PX -0.07453 -0.08854 0.12528 0.02108 0.06286 151 3PY 0.04949 -0.05608 0.08823 -0.02867 -0.00356 152 3PZ -0.03004 -0.04798 -0.04984 -0.14682 0.33330 153 4XX -0.81655 0.81606 -0.51563 0.07067 0.68573 154 4YY -0.70945 0.71753 -0.46164 0.04600 0.79514 155 4ZZ -0.80970 0.81841 -0.53002 0.05665 0.65820 156 4XY 0.01718 -0.01529 0.00704 0.00801 -0.02138 157 4XZ 0.01465 -0.02428 -0.01159 -0.01528 -0.03248 158 4YZ 0.01070 0.00112 -0.00238 0.00792 -0.02967 159 15 C 1S -0.13155 0.06517 -0.01376 -0.03749 0.20294 160 2S 0.80399 -0.29512 -0.04861 0.11348 -0.64596 161 2PX -0.03258 0.05431 -0.02682 0.02701 0.02761 162 2PY -0.02982 -0.03551 -0.02013 -0.02093 -0.06124 163 2PZ 0.03093 0.12015 -0.00127 0.05998 -0.08333 164 3S 0.31524 -0.47010 0.05138 0.06183 -1.50581 165 3PX -0.01457 -0.20141 0.22729 -0.00165 -0.00028 166 3PY -0.02282 0.04129 -0.04120 0.02448 0.68851 167 3PZ -0.01877 -0.16851 0.15783 -0.21325 -0.08809 168 4XX -0.44715 0.17051 0.03479 -0.08420 0.65455 169 4YY -0.53455 0.26280 -0.03511 -0.13513 0.62835 170 4ZZ -0.42964 0.30982 0.03295 -0.02652 0.54907 171 4XY 0.03654 -0.04852 -0.01400 -0.03263 -0.01148 172 4XZ 0.06498 0.00880 0.03526 -0.01390 -0.11693 173 4YZ 0.01182 -0.10424 -0.00456 -0.03491 0.03356 174 16 H 1S 0.05496 0.07107 0.04342 0.09670 -0.04946 175 2S -0.18338 -0.11748 -0.03258 -0.17062 0.27632 176 17 H 1S 0.05496 0.07105 0.04341 0.09678 0.04930 177 2S -0.18315 -0.11740 -0.03256 -0.17138 -0.27592 178 18 H 1S 0.07882 -0.02299 0.01024 0.01702 0.07377 179 2S -0.11925 0.09251 -0.01248 -0.04156 0.05254 180 19 H 1S 0.07229 -0.04881 0.01618 -0.00489 0.01052 181 2S -0.18632 0.20134 -0.19870 -0.07902 -0.25604 182 20 H 1S 0.07240 -0.04872 0.01608 -0.00499 -0.01054 183 2S -0.18639 0.20130 -0.19851 -0.07838 0.25646 184 21 H 1S 0.07886 -0.02297 0.01020 0.01685 -0.07368 185 2S -0.11913 0.09267 -0.01245 -0.04166 -0.05299 186 22 H 1S 0.07895 -0.05967 0.03477 0.00828 -0.08760 187 2S -0.22665 0.19348 -0.06941 0.09738 0.15670 188 23 H 1S 0.07891 -0.05965 0.03482 0.00852 0.08758 189 2S -0.22651 0.19362 -0.06970 0.09695 -0.15673 186 187 188 189 V V V V Eigenvalues -- 4.46475 4.52191 4.64571 4.89272 1 1 C 1S -0.08474 -0.00007 -0.00004 -0.00002 2 2S 0.31981 0.00023 0.00016 -0.00001 3 2PX 0.05504 0.00002 0.00000 0.00004 4 2PY 0.00006 -0.02586 0.04119 -0.07666 5 2PZ -0.00048 0.00000 0.00001 -0.00002 6 3S 0.63873 0.00060 0.00063 -0.00013 7 3PX -0.26681 -0.00019 -0.00011 -0.00012 8 3PY 0.00025 -0.07796 0.16547 -0.06313 9 3PZ 0.08173 -0.00007 -0.00010 0.00012 10 4XX -0.29169 -0.00020 -0.00014 -0.00002 11 4YY -0.30335 -0.00025 -0.00016 -0.00002 12 4ZZ -0.29279 -0.00024 -0.00011 -0.00008 13 4XY 0.00000 0.01235 -0.00317 0.01276 14 4XZ 0.01348 0.00002 0.00001 0.00000 15 4YZ 0.00005 -0.01806 0.00542 -0.02451 16 2 C 1S 0.05611 0.05672 -0.34507 0.18671 17 2S -0.03616 -0.25752 1.30585 0.03805 18 2PX 0.01889 -0.02505 0.01408 -0.04204 19 2PY -0.01716 -0.01908 0.14032 -0.03387 20 2PZ 0.00812 -0.03036 -0.13181 0.03934 21 3S -0.64817 -0.53080 4.33847 -5.02174 22 3PX 0.01797 0.39980 0.28482 -0.44214 23 3PY -0.09202 -0.17830 -1.15251 1.07906 24 3PZ -0.23004 0.24646 1.00277 -1.78322 25 4XX 0.10948 0.19432 -1.20342 0.34116 26 4YY 0.13128 0.26246 -1.42589 0.53690 27 4ZZ 0.14597 0.21286 -1.18818 0.43911 28 4XY 0.02042 0.01015 -0.00034 0.01059 29 4XZ 0.02273 0.02915 -0.00996 0.00117 30 4YZ -0.02184 0.02519 -0.05422 0.02115 31 3 C 1S 0.05614 -0.05654 0.34492 -0.18662 32 2S -0.03630 0.25696 -1.30545 -0.03802 33 2PX 0.01866 0.02507 -0.01399 0.04214 34 2PY 0.01716 -0.01909 0.14022 -0.03367 35 2PZ 0.00818 0.03037 0.13191 -0.03936 36 3S -0.65067 0.52981 -4.33718 5.02045 37 3PX 0.01591 -0.39972 -0.28505 0.44214 38 3PY 0.09160 -0.17810 -1.15181 1.07698 39 3PZ -0.23139 -0.24675 -1.00359 1.78336 40 4XX 0.10957 -0.19379 1.20297 -0.34113 41 4YY 0.13141 -0.26198 1.42554 -0.53677 42 4ZZ 0.14615 -0.21220 1.18761 -0.43879 43 4XY -0.02048 0.01021 -0.00024 0.01060 44 4XZ 0.02258 -0.02910 0.00993 -0.00113 45 4YZ 0.02186 0.02515 -0.05401 0.02107 46 4 H 1S -0.03727 -0.00002 -0.00004 0.00000 47 2S -0.16212 -0.00010 0.00001 -0.00007 48 5 H 1S 0.00786 0.07371 0.07175 0.02048 49 2S 0.02835 0.28763 -0.00772 -0.23672 50 6 H 1S 0.00774 -0.07378 -0.07175 -0.02065 51 2S 0.02792 -0.28748 0.00742 0.23649 52 7 H 1S 0.03748 0.00000 -0.00002 0.00003 53 2S 0.01344 -0.00004 -0.00007 0.00010 54 8 O 1S -0.00351 0.04439 -0.08798 0.13659 55 2S -0.03242 0.04073 -0.14835 0.37675 56 2PX 0.00789 -0.03338 0.03473 -0.04274 57 2PY 0.00008 0.03233 -0.04624 0.05577 58 2PZ 0.02065 0.01179 0.02244 -0.01045 59 3S 0.11855 -0.38516 1.71516 -2.76804 60 3PX -0.08688 0.01966 -0.21975 0.67900 61 3PY 0.00402 -0.06003 0.24096 -0.42765 62 3PZ -0.09538 -0.07075 -0.02372 0.19091 63 4XX -0.00643 0.17487 -0.33314 0.36649 64 4YY 0.02751 0.14736 -0.29875 0.43203 65 4ZZ -0.03037 0.16099 -0.31513 0.46935 66 4XY 0.02141 -0.01289 0.05541 0.04004 67 4XZ 0.01343 0.00956 -0.11305 -0.01223 68 4YZ 0.02242 -0.02488 0.04670 -0.00901 69 9 O 1S -0.00306 -0.04433 0.08810 -0.13669 70 2S -0.03159 -0.04068 0.14855 -0.37699 71 2PX 0.00773 0.03338 -0.03478 0.04280 72 2PY -0.00032 0.03233 -0.04626 0.05580 73 2PZ 0.02065 -0.01176 -0.02245 0.01047 74 3S 0.11222 0.38447 -1.71700 2.76957 75 3PX -0.08583 -0.01963 0.22002 -0.67950 76 3PY -0.00291 -0.06003 0.24114 -0.42768 77 3PZ -0.09502 0.07065 0.02383 -0.19117 78 4XX -0.00511 -0.17474 0.33360 -0.36673 79 4YY 0.02901 -0.14703 0.29907 -0.43231 80 4ZZ -0.02884 -0.16083 0.31561 -0.46975 81 4XY -0.02155 -0.01294 0.05532 0.04008 82 4XZ 0.01326 -0.00958 0.11313 0.01229 83 4YZ -0.02240 -0.02490 0.04670 -0.00901 84 10 C 1S 0.04478 0.23278 0.16725 0.03547 85 2S -0.21327 -1.08716 -0.64816 -0.25835 86 2PX -0.03202 -0.02472 -0.03060 -0.01634 87 2PY 0.08101 -0.09155 -0.05859 0.03647 88 2PZ -0.11586 -0.11593 -0.09923 -0.01936 89 3S -0.79008 -2.57773 -1.99688 -2.87429 90 3PX 0.03911 0.20420 0.12126 0.58895 91 3PY -0.11834 0.48368 0.67724 0.17352 92 3PZ 0.22648 0.77421 0.47926 1.30598 93 4XX 0.19045 0.84634 0.56993 0.14460 94 4YY 0.18306 1.02934 0.72956 0.23516 95 4ZZ 0.27467 0.86285 0.59046 0.25117 96 4XY -0.04359 -0.04234 0.01794 -0.05654 97 4XZ 0.04585 0.02245 0.05112 0.02839 98 4YZ -0.13465 -0.07397 -0.08288 -0.13287 99 11 C 1S 0.04527 -0.23284 -0.16715 -0.03552 100 2S -0.21596 1.08731 0.64781 0.25845 101 2PX -0.03203 0.02471 0.03059 0.01636 102 2PY -0.08062 -0.09166 -0.05867 0.03647 103 2PZ -0.11602 0.11588 0.09910 0.01943 104 3S -0.79244 2.57817 1.99610 2.87461 105 3PX 0.03895 -0.20431 -0.12112 -0.58921 106 3PY 0.11748 0.48421 0.67748 0.17449 107 3PZ 0.22637 -0.77414 -0.47853 -1.30589 108 4XX 0.19237 -0.84655 -0.56955 -0.14473 109 4YY 0.18518 -1.02940 -0.72915 -0.23517 110 4ZZ 0.27656 -0.86304 -0.59014 -0.25146 111 4XY 0.04356 -0.04237 0.01794 -0.05660 112 4XZ 0.04593 -0.02247 -0.05107 -0.02848 113 4YZ 0.13462 -0.07403 -0.08292 -0.13285 114 12 C 1S -0.33318 0.06499 0.04897 0.41321 115 2S 1.70173 -0.14691 -0.62559 -0.78388 116 2PX -0.00750 0.02042 0.03275 0.01956 117 2PY -0.10575 0.05120 0.05207 0.22828 118 2PZ -0.02591 0.07299 -0.00102 0.01151 119 3S 2.37109 -0.96056 -0.38178 -6.16202 120 3PX 0.10759 -0.20766 0.38041 -0.10562 121 3PY 0.26644 -0.35657 -0.20140 -2.25799 122 3PZ -0.05223 -0.25052 -0.03200 -0.03839 123 4XX -1.26497 0.10497 0.34941 1.20982 124 4YY -1.26230 0.22099 0.27917 1.23853 125 4ZZ -1.34901 0.30771 0.38756 1.32432 126 4XY 0.04151 0.05505 0.06719 -0.05599 127 4XZ -0.12092 -0.01627 0.00954 0.07637 128 4YZ -0.02822 0.09981 0.01672 0.01376 129 13 C 1S 0.13473 0.29219 -0.07288 -0.16678 130 2S -0.69750 -1.32800 0.32205 0.39414 131 2PX 0.05674 0.06278 -0.02938 0.03573 132 2PY -0.02666 0.05478 -0.00931 0.00900 133 2PZ 0.04825 0.03651 0.00586 0.00206 134 3S -1.09725 -2.33110 0.89020 4.16272 135 3PX -0.18102 -0.12551 0.20855 0.77411 136 3PY 0.08642 -0.34528 0.04831 0.67672 137 3PZ -0.12247 -0.01547 -0.03890 0.74760 138 4XX 0.57910 1.02493 -0.25471 -0.51814 139 4YY 0.46659 1.19596 -0.31854 -0.57676 140 4ZZ 0.56470 1.02459 -0.25549 -0.51180 141 4XY -0.09387 -0.01360 0.04326 0.10694 142 4XZ 0.08268 -0.00969 -0.03189 -0.06946 143 4YZ -0.06910 -0.02761 -0.00776 0.08624 144 14 C 1S 0.13448 -0.29218 0.07284 0.16681 145 2S -0.69629 1.32787 -0.32185 -0.39427 146 2PX 0.05663 -0.06275 0.02935 -0.03570 147 2PY 0.02669 0.05485 -0.00932 0.00900 148 2PZ 0.04831 -0.03649 -0.00586 -0.00209 149 3S -1.09602 2.33084 -0.89031 -4.16260 150 3PX -0.18069 0.12536 -0.20865 -0.77363 151 3PY -0.08654 -0.34550 0.04840 0.67739 152 3PZ -0.12314 0.01543 0.03889 -0.74730 153 4XX 0.57825 -1.02484 0.25455 0.51837 154 4YY 0.46541 -1.19588 0.31839 0.57668 155 4ZZ 0.56394 -1.02449 0.25536 0.51196 156 4XY 0.09377 -0.01370 0.04330 0.10687 157 4XZ 0.08284 0.00970 0.03197 0.06951 158 4YZ 0.06911 -0.02764 -0.00772 0.08627 159 15 C 1S -0.33355 -0.06510 -0.04910 -0.41319 160 2S 1.70302 0.14744 0.62607 0.78354 161 2PX -0.00750 -0.02036 -0.03286 -0.01937 162 2PY 0.10583 0.05125 0.05216 0.22820 163 2PZ -0.02568 -0.07294 0.00112 -0.01147 164 3S 2.37319 0.96115 0.38252 6.16258 165 3PX 0.10756 0.20763 -0.38065 0.10532 166 3PY -0.26704 -0.35643 -0.20157 -2.25771 167 3PZ -0.05231 0.24993 0.03188 0.03708 168 4XX -1.26625 -0.10532 -0.34986 -1.20951 169 4YY -1.26349 -0.22156 -0.27967 -1.23847 170 4ZZ -1.34997 -0.30800 -0.38810 -1.32415 171 4XY -0.04143 0.05499 0.06718 -0.05594 172 4XZ -0.12075 0.01631 -0.00948 -0.07647 173 4YZ 0.02822 0.09985 0.01689 0.01379 174 16 H 1S 0.02864 -0.06665 -0.05764 -0.00875 175 2S 0.04001 -0.00546 -0.01112 -0.20353 176 17 H 1S 0.02851 0.06668 0.05760 0.00878 177 2S 0.04045 0.00553 0.01114 0.20350 178 18 H 1S 0.05077 -0.02216 -0.05005 -0.04488 179 2S -0.31811 -0.00786 -0.04172 -0.10887 180 19 H 1S -0.01075 0.01434 -0.02552 -0.11446 181 2S 0.14921 0.30731 -0.16021 -0.07350 182 20 H 1S -0.01082 -0.01434 0.02554 0.11451 183 2S 0.14886 -0.30720 0.16024 0.07353 184 21 H 1S 0.05085 0.02213 0.05010 0.04482 185 2S -0.31818 0.00757 0.04162 0.10868 186 22 H 1S -0.00068 0.00504 0.01188 0.14807 187 2S 0.12993 -0.27636 -0.02202 0.17396 188 23 H 1S -0.00084 -0.00501 -0.01185 -0.14815 189 2S 0.12996 0.27644 0.02192 -0.17392 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05023 2 2S -0.06648 0.34655 3 2PX -0.01632 0.02966 0.41471 4 2PY 0.00001 -0.00001 -0.00002 0.28590 5 2PZ -0.01499 0.02728 -0.04766 -0.00005 0.42972 6 3S -0.15429 0.26711 0.04515 -0.00003 0.04941 7 3PX -0.01017 0.02412 0.14633 -0.00002 -0.00508 8 3PY 0.00001 -0.00001 -0.00001 0.07634 -0.00003 9 3PZ -0.01130 0.02313 -0.00595 -0.00002 0.14561 10 4XX -0.01761 0.00004 0.02002 -0.00001 -0.01312 11 4YY -0.01281 -0.01105 -0.01679 0.00003 -0.01464 12 4ZZ -0.01807 0.00086 -0.00642 -0.00002 0.02473 13 4XY 0.00000 0.00000 -0.00001 -0.02130 0.00000 14 4XZ 0.00144 -0.00315 -0.01661 0.00000 -0.00817 15 4YZ 0.00000 -0.00001 0.00000 -0.01823 -0.00002 16 2 C 1S -0.00280 0.00540 -0.01126 0.00125 -0.00851 17 2S 0.00521 -0.01467 0.02881 -0.00308 0.02032 18 2PX 0.00902 -0.02253 0.02613 -0.04069 0.02476 19 2PY -0.00941 0.02968 -0.01728 -0.01886 -0.01725 20 2PZ 0.00237 -0.00498 0.02082 -0.03274 0.00546 21 3S 0.00618 -0.00901 0.04398 0.02059 0.03756 22 3PX 0.00602 -0.01121 0.01724 -0.03479 0.01851 23 3PY -0.00629 0.01390 0.00107 -0.03131 0.00235 24 3PZ 0.00012 0.00468 0.00866 -0.02150 -0.00072 25 4XX -0.00032 0.00102 -0.00420 -0.00030 -0.00233 26 4YY 0.00082 -0.00209 0.00342 -0.00261 0.00272 27 4ZZ -0.00093 0.00192 -0.00299 0.00348 -0.00311 28 4XY 0.00159 -0.00368 0.00479 -0.00903 0.00487 29 4XZ -0.00004 0.00077 -0.00315 0.00028 -0.00270 30 4YZ 0.00151 -0.00355 0.00422 -0.00626 0.00266 31 3 C 1S -0.00280 0.00541 -0.01126 -0.00124 -0.00851 32 2S 0.00522 -0.01468 0.02882 0.00306 0.02033 33 2PX 0.00903 -0.02254 0.02614 0.04066 0.02480 34 2PY 0.00940 -0.02967 0.01725 -0.01891 0.01721 35 2PZ 0.00238 -0.00501 0.02085 0.03270 0.00550 36 3S 0.00618 -0.00903 0.04397 -0.02063 0.03754 37 3PX 0.00602 -0.01121 0.01723 0.03476 0.01852 38 3PY 0.00629 -0.01390 -0.00110 -0.03132 -0.00240 39 3PZ 0.00013 0.00468 0.00866 0.02146 -0.00071 40 4XX -0.00032 0.00102 -0.00420 0.00029 -0.00233 41 4YY 0.00082 -0.00209 0.00343 0.00262 0.00273 42 4ZZ -0.00093 0.00192 -0.00300 -0.00348 -0.00312 43 4XY -0.00159 0.00367 -0.00479 -0.00902 -0.00487 44 4XZ -0.00004 0.00077 -0.00315 -0.00029 -0.00271 45 4YZ -0.00151 0.00354 -0.00422 -0.00626 -0.00266 46 4 H 1S -0.06158 0.12817 -0.05358 -0.00010 0.27250 47 2S -0.01162 0.03518 -0.05648 -0.00008 0.22084 48 5 H 1S -0.00723 0.01939 -0.02077 0.02875 -0.01795 49 2S -0.00748 0.02079 -0.03119 0.03027 -0.03158 50 6 H 1S -0.00723 0.01939 -0.02078 -0.02873 -0.01797 51 2S -0.00748 0.02080 -0.03121 -0.03023 -0.03161 52 7 H 1S -0.06067 0.12619 0.26214 -0.00002 -0.09484 53 2S -0.01208 0.03468 0.21216 -0.00001 -0.09305 54 8 O 1S 0.00261 -0.00063 0.01591 0.02586 0.01294 55 2S -0.00453 -0.00086 -0.03859 -0.06151 -0.03126 56 2PX -0.02559 0.05161 -0.06555 -0.13438 -0.05322 57 2PY -0.05670 0.12404 -0.15303 -0.21686 -0.13224 58 2PZ -0.02104 0.04274 -0.05105 -0.12546 -0.05183 59 3S 0.02251 -0.05386 -0.02857 -0.03423 -0.02218 60 3PX -0.00746 0.01694 -0.04141 -0.05733 -0.01460 61 3PY -0.03381 0.07380 -0.09153 -0.13529 -0.07913 62 3PZ -0.00562 0.01237 -0.01375 -0.06081 -0.04181 63 4XX -0.00005 -0.00053 0.00976 0.00190 -0.00019 64 4YY -0.00692 0.01271 -0.01187 -0.01028 -0.01012 65 4ZZ 0.00035 -0.00089 0.00028 0.00132 0.00821 66 4XY -0.00331 0.00621 0.00235 -0.00329 -0.00384 67 4XZ -0.00132 0.00186 0.00193 -0.00114 0.00303 68 4YZ -0.00332 0.00622 -0.00480 -0.00472 0.00269 69 9 O 1S 0.00261 -0.00063 0.01590 -0.02588 0.01292 70 2S -0.00453 -0.00086 -0.03857 0.06155 -0.03121 71 2PX -0.02557 0.05157 -0.06544 0.13435 -0.05308 72 2PY 0.05673 -0.12410 0.15302 -0.21715 0.13215 73 2PZ -0.02100 0.04266 -0.05089 0.12539 -0.05163 74 3S 0.02251 -0.05386 -0.02856 0.03425 -0.02215 75 3PX -0.00744 0.01692 -0.04135 0.05730 -0.01453 76 3PY 0.03382 -0.07383 0.09151 -0.13544 0.07907 77 3PZ -0.00560 0.01233 -0.01366 0.06076 -0.04170 78 4XX -0.00005 -0.00053 0.00976 -0.00190 -0.00019 79 4YY -0.00693 0.01272 -0.01187 0.01030 -0.01011 80 4ZZ 0.00036 -0.00090 0.00029 -0.00133 0.00820 81 4XY 0.00330 -0.00620 -0.00236 -0.00329 0.00383 82 4XZ -0.00131 0.00186 0.00193 0.00114 0.00303 83 4YZ 0.00331 -0.00621 0.00479 -0.00471 -0.00271 84 10 C 1S -0.00072 0.00082 -0.00078 -0.00006 0.00244 85 2S 0.00109 -0.00268 0.00178 0.00007 -0.00480 86 2PX 0.00528 -0.01526 0.00745 0.00213 -0.01832 87 2PY -0.00079 0.00269 -0.00258 0.00006 -0.00051 88 2PZ -0.00101 0.00301 0.00085 -0.00269 0.00020 89 3S 0.00277 0.00071 -0.00112 0.00608 -0.01426 90 3PX 0.00433 -0.01184 0.00796 -0.00035 -0.01195 91 3PY 0.00069 0.00023 -0.00118 -0.00190 -0.00310 92 3PZ -0.00204 0.00370 -0.00207 -0.00276 0.00437 93 4XX -0.00038 0.00033 -0.00051 0.00012 0.00119 94 4YY -0.00006 -0.00015 0.00003 0.00019 -0.00013 95 4ZZ -0.00010 0.00010 -0.00044 0.00025 -0.00055 96 4XY -0.00008 0.00037 -0.00010 0.00010 0.00020 97 4XZ 0.00019 -0.00028 0.00026 -0.00022 -0.00001 98 4YZ 0.00006 -0.00022 0.00010 -0.00022 -0.00046 99 11 C 1S -0.00072 0.00082 -0.00078 0.00006 0.00244 100 2S 0.00109 -0.00268 0.00178 -0.00006 -0.00480 101 2PX 0.00528 -0.01525 0.00745 -0.00211 -0.01832 102 2PY 0.00079 -0.00269 0.00258 0.00005 0.00051 103 2PZ -0.00101 0.00301 0.00086 0.00269 0.00021 104 3S 0.00277 0.00069 -0.00109 -0.00606 -0.01424 105 3PX 0.00433 -0.01184 0.00796 0.00036 -0.01195 106 3PY -0.00069 -0.00023 0.00118 -0.00191 0.00311 107 3PZ -0.00205 0.00371 -0.00208 0.00275 0.00435 108 4XX -0.00038 0.00033 -0.00051 -0.00012 0.00119 109 4YY -0.00006 -0.00015 0.00003 -0.00019 -0.00013 110 4ZZ -0.00010 0.00010 -0.00044 -0.00025 -0.00055 111 4XY 0.00008 -0.00037 0.00010 0.00010 -0.00020 112 4XZ 0.00019 -0.00028 0.00026 0.00022 -0.00001 113 4YZ -0.00006 0.00022 -0.00010 -0.00022 0.00046 114 12 C 1S 0.00025 -0.00006 0.00108 0.00068 0.00007 115 2S 0.00026 0.00034 -0.00207 -0.00108 0.00004 116 2PX -0.00137 0.00337 -0.00740 -0.00752 -0.00723 117 2PY 0.00015 0.00054 -0.00091 0.00107 -0.00215 118 2PZ 0.00016 0.00017 0.00238 0.00085 0.00455 119 3S -0.00419 0.00367 -0.01186 -0.00688 0.00595 120 3PX -0.00010 -0.00105 0.00104 -0.00036 -0.00526 121 3PY -0.00055 -0.00171 0.00001 0.00551 0.00624 122 3PZ 0.00092 -0.00439 0.01206 0.00635 0.00581 123 4XX 0.00019 -0.00027 0.00070 0.00041 -0.00039 124 4YY 0.00011 -0.00014 -0.00013 -0.00016 0.00021 125 4ZZ -0.00013 0.00063 -0.00055 -0.00011 0.00008 126 4XY -0.00001 -0.00016 0.00015 -0.00030 -0.00034 127 4XZ 0.00031 -0.00102 0.00053 0.00031 -0.00018 128 4YZ -0.00002 0.00002 0.00008 0.00010 0.00021 129 13 C 1S -0.00050 0.00125 -0.00154 -0.00171 -0.00016 130 2S 0.00072 -0.00252 0.00266 0.00228 0.00005 131 2PX 0.00123 -0.00340 0.00328 0.00572 0.00195 132 2PY -0.00126 0.00219 -0.00234 -0.00213 -0.00044 133 2PZ 0.00031 -0.00057 -0.00015 -0.00242 -0.00434 134 3S 0.00435 -0.01041 0.01859 0.01405 -0.00165 135 3PX 0.00141 -0.00228 0.00182 0.00667 0.00139 136 3PY -0.00143 0.00414 -0.00675 -0.00264 0.00023 137 3PZ 0.00029 -0.00005 0.00225 -0.00127 -0.00602 138 4XX -0.00013 0.00034 -0.00069 -0.00076 -0.00068 139 4YY -0.00003 -0.00015 0.00023 -0.00011 -0.00005 140 4ZZ 0.00000 -0.00003 0.00040 0.00028 0.00037 141 4XY 0.00003 -0.00002 -0.00002 -0.00032 -0.00006 142 4XZ 0.00014 -0.00021 0.00037 0.00044 0.00027 143 4YZ -0.00001 0.00010 -0.00021 0.00010 0.00000 144 14 C 1S -0.00050 0.00125 -0.00154 0.00171 -0.00016 145 2S 0.00072 -0.00252 0.00266 -0.00228 0.00005 146 2PX 0.00123 -0.00340 0.00328 -0.00573 0.00195 147 2PY 0.00126 -0.00218 0.00234 -0.00214 0.00043 148 2PZ 0.00031 -0.00057 -0.00015 0.00242 -0.00434 149 3S 0.00436 -0.01042 0.01861 -0.01405 -0.00166 150 3PX 0.00141 -0.00229 0.00183 -0.00668 0.00139 151 3PY 0.00143 -0.00414 0.00674 -0.00265 -0.00023 152 3PZ 0.00029 -0.00005 0.00225 0.00127 -0.00603 153 4XX -0.00013 0.00034 -0.00069 0.00076 -0.00068 154 4YY -0.00003 -0.00014 0.00023 0.00011 -0.00005 155 4ZZ 0.00000 -0.00003 0.00040 -0.00028 0.00037 156 4XY -0.00003 0.00002 0.00002 -0.00032 0.00006 157 4XZ 0.00014 -0.00021 0.00037 -0.00044 0.00027 158 4YZ 0.00001 -0.00010 0.00021 0.00010 0.00000 159 15 C 1S 0.00025 -0.00006 0.00108 -0.00068 0.00007 160 2S 0.00026 0.00034 -0.00207 0.00109 0.00003 161 2PX -0.00137 0.00337 -0.00740 0.00753 -0.00723 162 2PY -0.00015 -0.00054 0.00092 0.00107 0.00215 163 2PZ 0.00016 0.00017 0.00238 -0.00085 0.00455 164 3S -0.00419 0.00366 -0.01184 0.00687 0.00598 165 3PX -0.00010 -0.00106 0.00104 0.00037 -0.00527 166 3PY 0.00055 0.00172 -0.00003 0.00552 -0.00625 167 3PZ 0.00092 -0.00439 0.01207 -0.00636 0.00580 168 4XX 0.00019 -0.00027 0.00070 -0.00041 -0.00039 169 4YY 0.00011 -0.00014 -0.00013 0.00016 0.00021 170 4ZZ -0.00013 0.00063 -0.00055 0.00011 0.00007 171 4XY 0.00001 0.00017 -0.00015 -0.00030 0.00034 172 4XZ 0.00031 -0.00102 0.00053 -0.00031 -0.00018 173 4YZ 0.00002 -0.00002 -0.00008 0.00010 -0.00021 174 16 H 1S 0.00109 -0.00249 0.00172 -0.00091 -0.00615 175 2S -0.00020 -0.00066 0.00001 -0.00045 0.00085 176 17 H 1S 0.00109 -0.00249 0.00172 0.00091 -0.00615 177 2S -0.00020 -0.00066 0.00001 0.00045 0.00086 178 18 H 1S -0.00015 -0.00015 -0.00141 -0.00182 0.00151 179 2S 0.00090 -0.00368 0.00457 0.00569 0.00599 180 19 H 1S 0.00032 -0.00085 0.00206 0.00340 0.00260 181 2S -0.00049 0.00186 -0.00050 0.00101 -0.00021 182 20 H 1S 0.00032 -0.00085 0.00206 -0.00340 0.00259 183 2S -0.00050 0.00186 -0.00051 -0.00101 -0.00021 184 21 H 1S -0.00014 -0.00015 -0.00140 0.00181 0.00151 185 2S 0.00090 -0.00369 0.00457 -0.00570 0.00599 186 22 H 1S -0.00031 0.00105 -0.00242 0.00420 -0.00261 187 2S -0.00120 0.00378 -0.00918 0.00611 -0.00020 188 23 H 1S -0.00031 0.00105 -0.00242 -0.00420 -0.00261 189 2S -0.00120 0.00378 -0.00918 -0.00611 -0.00021 6 7 8 9 10 6 3S 0.24011 7 3PX 0.02221 0.06032 8 3PY -0.00001 -0.00001 0.02914 9 3PZ 0.02103 -0.00047 -0.00001 0.06328 10 4XX 0.00142 0.00470 0.00000 -0.00098 0.00296 11 4YY -0.01308 -0.00614 0.00001 -0.00458 -0.00099 12 4ZZ 0.00438 0.00035 0.00000 0.00450 -0.00153 13 4XY 0.00000 0.00000 -0.00434 0.00000 0.00000 14 4XZ -0.00468 -0.00527 0.00000 -0.00361 -0.00050 15 4YZ -0.00001 0.00000 -0.00323 0.00000 0.00000 16 2 C 1S 0.00876 -0.00885 0.00102 -0.00682 -0.00145 17 2S -0.00961 0.01564 -0.00330 0.01411 0.00359 18 2PX -0.04208 0.00580 -0.03891 0.01842 0.00788 19 2PY 0.04818 -0.01457 -0.00023 -0.01564 0.00167 20 2PZ -0.00157 0.02156 -0.02528 0.00146 0.00539 21 3S 0.00756 0.02344 0.00817 0.01148 0.00041 22 3PX -0.01702 -0.00030 -0.01617 0.00866 0.00289 23 3PY 0.02187 0.00126 -0.00245 -0.00385 -0.00021 24 3PZ 0.01468 0.01087 -0.00597 -0.00494 0.00131 25 4XX -0.00034 0.00021 -0.00235 -0.00322 -0.00059 26 4YY -0.00150 0.00138 0.00092 0.00138 -0.00009 27 4ZZ 0.00126 -0.00312 0.00143 0.00066 0.00052 28 4XY -0.00332 0.00287 -0.00429 0.00142 -0.00017 29 4XZ -0.00081 -0.00134 -0.00160 0.00099 0.00070 30 4YZ -0.00459 0.00122 -0.00304 0.00192 0.00026 31 3 C 1S 0.00876 -0.00884 -0.00102 -0.00683 -0.00145 32 2S -0.00963 0.01564 0.00328 0.01411 0.00360 33 2PX -0.04210 0.00582 0.03890 0.01845 0.00787 34 2PY -0.04817 0.01455 -0.00028 0.01563 -0.00167 35 2PZ -0.00160 0.02159 0.02526 0.00150 0.00539 36 3S 0.00755 0.02344 -0.00818 0.01146 0.00041 37 3PX -0.01702 -0.00031 0.01616 0.00867 0.00289 38 3PY -0.02187 -0.00128 -0.00246 0.00384 0.00021 39 3PZ 0.01468 0.01087 0.00596 -0.00495 0.00131 40 4XX -0.00033 0.00021 0.00234 -0.00322 -0.00059 41 4YY -0.00151 0.00139 -0.00091 0.00139 -0.00009 42 4ZZ 0.00127 -0.00313 -0.00143 0.00066 0.00052 43 4XY 0.00332 -0.00287 -0.00429 -0.00142 0.00017 44 4XZ -0.00080 -0.00135 0.00160 0.00099 0.00070 45 4YZ 0.00459 -0.00122 -0.00304 -0.00192 -0.00026 46 4 H 1S 0.11822 -0.00184 -0.00004 0.08529 -0.01172 47 2S 0.03947 -0.00143 -0.00002 0.05039 -0.01459 48 5 H 1S 0.02893 -0.01522 0.02203 -0.00649 -0.00053 49 2S 0.02493 -0.02171 0.01994 -0.00840 0.00085 50 6 H 1S 0.02893 -0.01523 -0.02201 -0.00651 -0.00053 51 2S 0.02493 -0.02173 -0.01992 -0.00842 0.00085 52 7 H 1S 0.10664 0.08849 -0.00001 -0.01262 0.01826 53 2S 0.02617 0.05998 -0.00001 -0.00542 0.01930 54 8 O 1S 0.02978 -0.00351 0.00250 -0.00284 0.00213 55 2S -0.07506 0.00817 -0.00232 0.00610 -0.00437 56 2PX 0.03360 -0.00168 -0.05726 -0.05582 -0.02167 57 2PY 0.09767 -0.05592 -0.02402 -0.04952 0.00251 58 2PZ 0.01651 -0.05038 -0.05836 0.03509 0.00980 59 3S -0.13591 0.01467 0.00493 0.01642 -0.00737 60 3PX 0.01001 0.00236 -0.02696 -0.03263 -0.01471 61 3PY 0.05882 -0.03283 -0.01233 -0.02877 0.00190 62 3PZ -0.00444 -0.02930 -0.03096 0.02436 0.00896 63 4XX 0.00107 0.00301 0.00032 0.00068 0.00084 64 4YY 0.01017 -0.00408 -0.00128 -0.00379 0.00011 65 4ZZ 0.00093 0.00004 -0.00018 0.00155 -0.00047 66 4XY 0.00478 0.00168 -0.00219 -0.00267 -0.00074 67 4XZ 0.00074 0.00152 0.00025 0.00126 -0.00003 68 4YZ 0.00449 -0.00256 -0.00233 0.00294 0.00005 69 9 O 1S 0.02978 -0.00351 -0.00249 -0.00285 0.00214 70 2S -0.07506 0.00817 0.00231 0.00610 -0.00437 71 2PX 0.03356 -0.00164 0.05729 -0.05576 -0.02167 72 2PY -0.09770 0.05594 -0.02414 0.04950 -0.00250 73 2PZ 0.01645 -0.05031 0.05836 0.03518 0.00978 74 3S -0.13591 0.01468 -0.00495 0.01641 -0.00738 75 3PX 0.00999 0.00238 0.02698 -0.03259 -0.01471 76 3PY -0.05883 0.03284 -0.01239 0.02876 -0.00189 77 3PZ -0.00447 -0.02926 0.03096 0.02442 0.00895 78 4XX 0.00107 0.00301 -0.00032 0.00068 0.00084 79 4YY 0.01017 -0.00408 0.00128 -0.00379 0.00011 80 4ZZ 0.00093 0.00004 0.00017 0.00155 -0.00047 81 4XY -0.00478 -0.00168 -0.00219 0.00266 0.00074 82 4XZ 0.00074 0.00152 -0.00025 0.00126 -0.00003 83 4YZ -0.00448 0.00256 -0.00233 -0.00295 -0.00005 84 10 C 1S 0.00366 -0.00268 -0.00043 0.00078 -0.00053 85 2S -0.00334 0.00128 0.00053 -0.00293 0.00014 86 2PX -0.02863 -0.01959 0.00584 -0.02264 0.00228 87 2PY -0.00112 0.00338 -0.00006 -0.00256 -0.00049 88 2PZ 0.00505 0.00694 0.00039 0.00026 -0.00053 89 3S 0.00050 -0.00188 0.00593 0.00158 0.00201 90 3PX -0.02299 -0.01385 0.00268 -0.01127 0.00222 91 3PY 0.00016 0.00186 -0.00149 -0.00231 -0.00029 92 3PZ 0.00797 0.00746 -0.00332 -0.00137 -0.00179 93 4XX 0.00015 -0.00028 -0.00009 0.00068 0.00003 94 4YY -0.00003 0.00006 -0.00013 -0.00010 -0.00003 95 4ZZ 0.00026 0.00010 0.00031 -0.00121 -0.00015 96 4XY 0.00081 0.00066 0.00045 0.00029 -0.00008 97 4XZ -0.00058 0.00011 -0.00012 0.00011 0.00000 98 4YZ -0.00051 -0.00032 0.00010 -0.00055 0.00003 99 11 C 1S 0.00366 -0.00268 0.00043 0.00079 -0.00053 100 2S -0.00334 0.00128 -0.00053 -0.00293 0.00014 101 2PX -0.02862 -0.01958 -0.00581 -0.02265 0.00227 102 2PY 0.00113 -0.00337 -0.00006 0.00257 0.00049 103 2PZ 0.00505 0.00694 -0.00039 0.00027 -0.00053 104 3S 0.00048 -0.00186 -0.00592 0.00157 0.00201 105 3PX -0.02297 -0.01385 -0.00267 -0.01128 0.00222 106 3PY -0.00015 -0.00185 -0.00150 0.00231 0.00028 107 3PZ 0.00798 0.00744 0.00332 -0.00136 -0.00179 108 4XX 0.00015 -0.00028 0.00009 0.00068 0.00003 109 4YY -0.00003 0.00006 0.00013 -0.00010 -0.00003 110 4ZZ 0.00026 0.00010 -0.00031 -0.00121 -0.00015 111 4XY -0.00081 -0.00066 0.00045 -0.00029 0.00008 112 4XZ -0.00058 0.00011 0.00012 0.00011 0.00000 113 4YZ 0.00051 0.00032 0.00010 0.00055 -0.00003 114 12 C 1S -0.00128 0.00068 0.00003 0.00106 0.00048 115 2S -0.00122 0.00013 0.00068 -0.00181 -0.00042 116 2PX 0.01089 -0.00126 -0.00936 -0.01789 -0.00239 117 2PY -0.00004 -0.00021 -0.00263 -0.00421 -0.00028 118 2PZ -0.00055 0.00392 0.00551 0.01282 0.00103 119 3S 0.00441 0.00238 0.00405 -0.01249 -0.00389 120 3PX 0.00167 0.00022 -0.00578 -0.01009 -0.00121 121 3PY -0.00134 0.00342 0.00179 -0.00614 -0.00208 122 3PZ -0.00771 0.00317 0.00555 0.01234 0.00178 123 4XX -0.00040 -0.00035 -0.00022 -0.00006 0.00025 124 4YY 0.00008 -0.00019 0.00015 0.00018 -0.00003 125 4ZZ 0.00088 0.00033 -0.00015 0.00031 -0.00006 126 4XY -0.00014 0.00001 -0.00014 -0.00058 -0.00003 127 4XZ -0.00215 -0.00071 0.00032 -0.00027 0.00014 128 4YZ 0.00004 0.00001 0.00012 0.00048 0.00005 129 13 C 1S 0.00261 0.00080 -0.00059 -0.00061 -0.00037 130 2S -0.00512 -0.00210 0.00136 0.00082 0.00088 131 2PX -0.00896 -0.00120 0.00487 0.00361 0.00103 132 2PY 0.00823 -0.00162 -0.00139 0.00064 -0.00025 133 2PZ -0.00378 -0.00483 -0.00302 -0.00274 0.00042 134 3S -0.01774 -0.00293 -0.00094 0.00634 0.00336 135 3PX -0.00458 -0.00020 0.00136 0.00204 0.00019 136 3PY 0.00902 -0.00047 -0.00281 -0.00048 -0.00089 137 3PZ -0.00191 -0.00333 -0.00265 0.00138 0.00137 138 4XX 0.00058 -0.00017 -0.00069 -0.00120 -0.00018 139 4YY -0.00022 -0.00021 0.00012 0.00021 0.00010 140 4ZZ -0.00026 0.00035 0.00055 0.00100 0.00015 141 4XY -0.00003 0.00000 -0.00032 -0.00006 0.00000 142 4XZ -0.00046 0.00005 0.00031 0.00041 0.00008 143 4YZ 0.00017 -0.00003 0.00011 -0.00023 -0.00004 144 14 C 1S 0.00261 0.00080 0.00059 -0.00061 -0.00037 145 2S -0.00512 -0.00210 -0.00136 0.00083 0.00088 146 2PX -0.00896 -0.00120 -0.00487 0.00361 0.00103 147 2PY -0.00822 0.00162 -0.00139 -0.00065 0.00025 148 2PZ -0.00379 -0.00483 0.00302 -0.00273 0.00042 149 3S -0.01776 -0.00294 0.00094 0.00636 0.00336 150 3PX -0.00459 -0.00020 -0.00137 0.00204 0.00019 151 3PY -0.00901 0.00047 -0.00282 0.00047 0.00089 152 3PZ -0.00191 -0.00334 0.00265 0.00139 0.00137 153 4XX 0.00058 -0.00017 0.00069 -0.00120 -0.00018 154 4YY -0.00022 -0.00021 -0.00012 0.00021 0.00010 155 4ZZ -0.00026 0.00035 -0.00055 0.00100 0.00015 156 4XY 0.00003 0.00000 -0.00032 0.00006 0.00000 157 4XZ -0.00046 0.00005 -0.00031 0.00041 0.00008 158 4YZ -0.00017 0.00003 0.00011 0.00023 0.00004 159 15 C 1S -0.00128 0.00068 -0.00003 0.00106 0.00048 160 2S -0.00122 0.00013 -0.00067 -0.00181 -0.00042 161 2PX 0.01089 -0.00126 0.00937 -0.01789 -0.00239 162 2PY 0.00003 0.00021 -0.00263 0.00420 0.00028 163 2PZ -0.00054 0.00392 -0.00552 0.01281 0.00103 164 3S 0.00439 0.00240 -0.00405 -0.01250 -0.00389 165 3PX 0.00165 0.00021 0.00579 -0.01008 -0.00120 166 3PY 0.00135 -0.00343 0.00180 0.00614 0.00208 167 3PZ -0.00771 0.00318 -0.00556 0.01234 0.00178 168 4XX -0.00040 -0.00035 0.00022 -0.00006 0.00025 169 4YY 0.00008 -0.00019 -0.00015 0.00018 -0.00003 170 4ZZ 0.00088 0.00033 0.00015 0.00030 -0.00006 171 4XY 0.00014 -0.00001 -0.00014 0.00058 0.00003 172 4XZ -0.00215 -0.00072 -0.00032 -0.00027 0.00014 173 4YZ -0.00004 -0.00001 0.00012 -0.00048 -0.00005 174 16 H 1S -0.00643 -0.00008 0.00238 -0.00788 0.00009 175 2S -0.00422 -0.00030 0.00364 -0.00395 -0.00015 176 17 H 1S -0.00643 -0.00008 -0.00237 -0.00788 0.00009 177 2S -0.00421 -0.00029 -0.00363 -0.00396 -0.00015 178 18 H 1S 0.00087 -0.00032 0.00126 0.00043 -0.00039 179 2S -0.00302 0.00193 0.00296 0.00366 -0.00030 180 19 H 1S -0.00175 0.00238 0.00355 0.00360 0.00046 181 2S 0.00227 0.00192 0.00315 0.00554 0.00071 182 20 H 1S -0.00175 0.00238 -0.00355 0.00360 0.00046 183 2S 0.00228 0.00191 -0.00315 0.00554 0.00071 184 21 H 1S 0.00087 -0.00032 -0.00126 0.00043 -0.00039 185 2S -0.00302 0.00193 -0.00296 0.00366 -0.00030 186 22 H 1S 0.00206 -0.00077 0.00464 -0.00495 -0.00070 187 2S 0.00799 0.00139 0.00672 -0.00878 -0.00269 188 23 H 1S 0.00206 -0.00077 -0.00464 -0.00496 -0.00070 189 2S 0.00800 0.00139 -0.00672 -0.00879 -0.00269 11 12 13 14 15 11 4YY 0.00328 12 4ZZ -0.00132 0.00318 13 4XY 0.00000 0.00000 0.00247 14 4XZ 0.00070 0.00014 0.00000 0.00121 15 4YZ 0.00000 0.00000 0.00091 0.00000 0.00240 16 2 C 1S 0.00204 -0.00085 0.00085 0.00004 0.00005 17 2S -0.00454 0.00142 -0.00200 0.00017 0.00002 18 2PX -0.00922 0.00420 -0.00095 0.00307 -0.00285 19 2PY -0.00476 0.00198 0.00091 -0.00001 0.00219 20 2PZ -0.00653 0.00278 -0.00317 0.00223 0.00165 21 3S -0.00439 0.00313 -0.00073 -0.00205 -0.00096 22 3PX -0.00399 0.00186 0.00349 0.00017 -0.00044 23 3PY -0.00207 0.00166 0.00248 -0.00032 0.00270 24 3PZ -0.00334 0.00197 0.00092 0.00070 0.00220 25 4XX -0.00021 0.00099 0.00005 0.00062 -0.00094 26 4YY 0.00014 -0.00010 0.00051 -0.00029 0.00046 27 4ZZ 0.00041 -0.00098 -0.00054 -0.00015 0.00030 28 4XY -0.00003 0.00033 0.00035 -0.00024 0.00017 29 4XZ -0.00016 -0.00039 -0.00068 0.00037 0.00005 30 4YZ 0.00007 -0.00017 -0.00001 -0.00021 0.00036 31 3 C 1S 0.00204 -0.00085 -0.00085 0.00004 -0.00005 32 2S -0.00454 0.00142 0.00200 0.00017 -0.00003 33 2PX -0.00922 0.00421 0.00094 0.00308 0.00284 34 2PY 0.00477 -0.00198 0.00091 0.00001 0.00220 35 2PZ -0.00653 0.00278 0.00316 0.00223 -0.00166 36 3S -0.00439 0.00314 0.00072 -0.00205 0.00096 37 3PX -0.00399 0.00186 -0.00349 0.00017 0.00043 38 3PY 0.00207 -0.00166 0.00248 0.00032 0.00270 39 3PZ -0.00334 0.00197 -0.00092 0.00070 -0.00220 40 4XX -0.00021 0.00099 -0.00005 0.00062 0.00094 41 4YY 0.00014 -0.00010 -0.00051 -0.00029 -0.00046 42 4ZZ 0.00041 -0.00098 0.00054 -0.00015 -0.00030 43 4XY 0.00003 -0.00033 0.00035 0.00024 0.00017 44 4XZ -0.00016 -0.00039 0.00068 0.00037 -0.00005 45 4YZ -0.00007 0.00017 -0.00001 0.00021 0.00036 46 4 H 1S -0.01246 0.02017 0.00000 -0.00349 -0.00001 47 2S -0.00840 0.02148 0.00000 -0.00097 -0.00001 48 5 H 1S 0.00076 -0.00173 -0.00022 -0.00060 0.00069 49 2S 0.00135 -0.00332 -0.00055 0.00027 0.00091 50 6 H 1S 0.00076 -0.00173 0.00022 -0.00060 -0.00069 51 2S 0.00135 -0.00332 0.00055 0.00027 -0.00090 52 7 H 1S -0.01178 -0.01030 0.00000 -0.00963 0.00000 53 2S -0.00675 -0.01396 0.00000 -0.00801 0.00001 54 8 O 1S -0.00586 0.00222 -0.00403 -0.00158 -0.00384 55 2S 0.01417 -0.00427 0.00964 0.00403 0.00934 56 2PX 0.01436 0.00559 -0.00425 0.00205 0.01707 57 2PY -0.00319 -0.00028 0.02026 0.01241 0.01881 58 2PZ 0.01411 -0.02537 0.01737 -0.00416 -0.01099 59 3S 0.02247 -0.00806 0.00839 0.00221 0.00768 60 3PX 0.00793 0.00616 -0.00545 0.00157 0.01063 61 3PY -0.00238 -0.00007 0.01307 0.00763 0.01209 62 3PZ 0.00884 -0.01828 0.01079 -0.00328 -0.00921 63 4XX -0.00061 -0.00030 0.00006 -0.00045 -0.00036 64 4YY -0.00027 0.00002 0.00087 0.00094 0.00088 65 4ZZ -0.00041 0.00077 -0.00036 -0.00023 -0.00007 66 4XY 0.00054 0.00002 -0.00039 -0.00021 0.00048 67 4XZ -0.00027 0.00034 0.00016 -0.00001 0.00030 68 4YZ 0.00052 -0.00072 0.00064 -0.00023 -0.00043 69 9 O 1S -0.00587 0.00222 0.00402 -0.00158 0.00384 70 2S 0.01419 -0.00428 -0.00963 0.00402 -0.00933 71 2PX 0.01438 0.00557 0.00427 0.00205 -0.01705 72 2PY 0.00314 0.00032 0.02028 -0.01238 0.01881 73 2PZ 0.01411 -0.02536 -0.01735 -0.00418 0.01105 74 3S 0.02248 -0.00807 -0.00838 0.00220 -0.00766 75 3PX 0.00794 0.00615 0.00546 0.00157 -0.01062 76 3PY 0.00235 0.00009 0.01308 -0.00761 0.01209 77 3PZ 0.00883 -0.01827 -0.01078 -0.00329 0.00924 78 4XX -0.00061 -0.00030 -0.00006 -0.00045 0.00036 79 4YY -0.00027 0.00001 -0.00087 0.00094 -0.00088 80 4ZZ -0.00042 0.00077 0.00036 -0.00023 0.00007 81 4XY -0.00054 -0.00002 -0.00039 0.00021 0.00048 82 4XZ -0.00027 0.00034 -0.00016 -0.00001 -0.00031 83 4YZ -0.00052 0.00072 0.00064 0.00023 -0.00043 84 10 C 1S -0.00012 0.00020 0.00003 0.00029 -0.00003 85 2S 0.00013 0.00017 0.00031 -0.00019 -0.00053 86 2PX 0.00077 -0.00155 0.00151 -0.00151 -0.00179 87 2PY -0.00021 0.00044 -0.00008 0.00022 -0.00002 88 2PZ -0.00049 0.00020 -0.00085 0.00060 0.00096 89 3S 0.00062 -0.00253 -0.00127 -0.00016 0.00150 90 3PX 0.00089 -0.00198 0.00106 -0.00128 -0.00111 91 3PY -0.00002 0.00022 0.00020 0.00017 -0.00004 92 3PZ -0.00067 0.00197 -0.00001 0.00073 -0.00055 93 4XX -0.00006 0.00000 -0.00009 0.00001 0.00006 94 4YY -0.00001 0.00005 -0.00001 0.00002 -0.00003 95 4ZZ -0.00005 0.00020 0.00010 0.00004 -0.00014 96 4XY -0.00001 0.00005 0.00011 0.00004 -0.00012 97 4XZ 0.00001 -0.00001 0.00000 -0.00001 0.00002 98 4YZ 0.00001 0.00000 -0.00005 -0.00002 0.00005 99 11 C 1S -0.00012 0.00020 -0.00003 0.00029 0.00003 100 2S 0.00013 0.00017 -0.00031 -0.00019 0.00053 101 2PX 0.00077 -0.00155 -0.00151 -0.00151 0.00179 102 2PY 0.00021 -0.00044 -0.00008 -0.00022 -0.00002 103 2PZ -0.00049 0.00020 0.00085 0.00060 -0.00096 104 3S 0.00062 -0.00253 0.00127 -0.00016 -0.00150 105 3PX 0.00089 -0.00197 -0.00106 -0.00128 0.00111 106 3PY 0.00002 -0.00022 0.00020 -0.00017 -0.00004 107 3PZ -0.00067 0.00197 0.00001 0.00074 0.00054 108 4XX -0.00006 0.00000 0.00009 0.00001 -0.00006 109 4YY -0.00001 0.00005 0.00001 0.00002 0.00003 110 4ZZ -0.00005 0.00020 -0.00010 0.00004 0.00014 111 4XY 0.00001 -0.00005 0.00011 -0.00004 -0.00012 112 4XZ 0.00001 -0.00001 0.00000 -0.00001 -0.00002 113 4YZ -0.00001 0.00000 -0.00005 0.00002 0.00005 114 12 C 1S 0.00013 -0.00039 0.00036 -0.00011 -0.00054 115 2S -0.00008 0.00058 -0.00076 0.00007 0.00090 116 2PX 0.00003 0.00261 -0.00255 0.00006 0.00280 117 2PY -0.00012 0.00067 -0.00083 -0.00024 0.00054 118 2PZ 0.00030 -0.00122 0.00134 -0.00013 -0.00144 119 3S -0.00108 0.00517 -0.00118 0.00128 0.00447 120 3PX 0.00037 0.00101 -0.00217 -0.00026 0.00182 121 3PY -0.00031 0.00271 -0.00108 0.00014 0.00117 122 3PZ 0.00056 -0.00227 0.00121 -0.00085 -0.00203 123 4XX -0.00005 -0.00018 0.00006 -0.00007 -0.00014 124 4YY 0.00003 -0.00001 -0.00002 0.00001 0.00005 125 4ZZ 0.00001 0.00000 0.00004 0.00002 -0.00007 126 4XY 0.00004 0.00003 0.00001 -0.00003 0.00003 127 4XZ 0.00002 -0.00007 -0.00008 -0.00004 0.00014 128 4YZ 0.00000 -0.00003 -0.00002 -0.00001 0.00000 129 13 C 1S 0.00012 0.00018 0.00010 0.00004 0.00000 130 2S -0.00037 -0.00042 0.00010 0.00002 0.00018 131 2PX -0.00039 -0.00069 0.00034 0.00008 -0.00017 132 2PY -0.00001 -0.00003 -0.00018 0.00025 0.00019 133 2PZ 0.00033 -0.00072 -0.00018 -0.00028 -0.00010 134 3S 0.00022 -0.00327 -0.00169 -0.00122 -0.00112 135 3PX 0.00023 -0.00055 -0.00040 -0.00015 -0.00082 136 3PY -0.00006 0.00064 -0.00054 0.00047 0.00025 137 3PZ 0.00035 -0.00178 0.00047 -0.00038 -0.00108 138 4XX 0.00006 0.00012 -0.00009 -0.00001 0.00013 139 4YY -0.00003 -0.00006 0.00005 0.00001 -0.00003 140 4ZZ -0.00004 -0.00010 0.00012 0.00000 -0.00009 141 4XY 0.00000 0.00000 -0.00003 0.00000 0.00001 142 4XZ -0.00004 -0.00004 0.00000 -0.00001 -0.00004 143 4YZ -0.00002 0.00006 -0.00001 0.00001 0.00003 144 14 C 1S 0.00012 0.00018 -0.00010 0.00004 0.00000 145 2S -0.00037 -0.00042 -0.00010 0.00002 -0.00018 146 2PX -0.00039 -0.00069 -0.00034 0.00008 0.00017 147 2PY 0.00001 0.00003 -0.00019 -0.00025 0.00019 148 2PZ 0.00033 -0.00072 0.00018 -0.00028 0.00010 149 3S 0.00022 -0.00327 0.00169 -0.00122 0.00112 150 3PX 0.00023 -0.00055 0.00040 -0.00015 0.00082 151 3PY 0.00006 -0.00063 -0.00054 -0.00047 0.00025 152 3PZ 0.00035 -0.00178 -0.00047 -0.00038 0.00109 153 4XX 0.00006 0.00012 0.00009 -0.00001 -0.00013 154 4YY -0.00003 -0.00006 -0.00005 0.00001 0.00003 155 4ZZ -0.00004 -0.00010 -0.00012 0.00000 0.00009 156 4XY 0.00000 0.00000 -0.00003 0.00000 0.00001 157 4XZ -0.00004 -0.00004 0.00000 -0.00001 0.00004 158 4YZ 0.00002 -0.00006 -0.00001 -0.00001 0.00003 159 15 C 1S 0.00013 -0.00039 -0.00036 -0.00011 0.00054 160 2S -0.00008 0.00057 0.00077 0.00007 -0.00090 161 2PX 0.00003 0.00261 0.00255 0.00006 -0.00280 162 2PY 0.00012 -0.00067 -0.00083 0.00024 0.00054 163 2PZ 0.00030 -0.00122 -0.00134 -0.00013 0.00144 164 3S -0.00108 0.00517 0.00119 0.00128 -0.00448 165 3PX 0.00037 0.00101 0.00217 -0.00026 -0.00182 166 3PY 0.00030 -0.00271 -0.00108 -0.00014 0.00117 167 3PZ 0.00056 -0.00226 -0.00122 -0.00085 0.00203 168 4XX -0.00005 -0.00018 -0.00006 -0.00007 0.00014 169 4YY 0.00003 -0.00001 0.00002 0.00001 -0.00005 170 4ZZ 0.00001 0.00000 -0.00004 0.00002 0.00007 171 4XY -0.00004 -0.00003 0.00001 0.00003 0.00003 172 4XZ 0.00002 -0.00007 0.00008 -0.00004 -0.00014 173 4YZ 0.00000 0.00003 -0.00002 0.00001 0.00000 174 16 H 1S -0.00008 0.00009 0.00018 -0.00010 -0.00030 175 2S -0.00012 0.00024 -0.00011 -0.00016 0.00036 176 17 H 1S -0.00008 0.00009 -0.00018 -0.00010 0.00030 177 2S -0.00012 0.00024 0.00011 -0.00016 -0.00036 178 18 H 1S 0.00007 0.00020 -0.00008 0.00024 0.00044 179 2S 0.00037 -0.00002 -0.00004 -0.00013 -0.00071 180 19 H 1S -0.00031 -0.00010 0.00047 0.00007 -0.00027 181 2S -0.00007 -0.00079 0.00118 0.00011 -0.00106 182 20 H 1S -0.00031 -0.00010 -0.00047 0.00007 0.00027 183 2S -0.00007 -0.00079 -0.00118 0.00011 0.00107 184 21 H 1S 0.00007 0.00020 0.00008 0.00024 -0.00044 185 2S 0.00037 -0.00002 0.00004 -0.00013 0.00071 186 22 H 1S 0.00027 0.00052 0.00055 -0.00009 -0.00047 187 2S 0.00045 0.00215 0.00105 0.00028 -0.00082 188 23 H 1S 0.00027 0.00052 -0.00055 -0.00009 0.00047 189 2S 0.00045 0.00215 -0.00105 0.00028 0.00082 16 17 18 19 20 16 2 C 1S 2.05293 17 2S -0.06289 0.33276 18 2PX 0.01238 -0.01754 0.34114 19 2PY 0.00422 -0.01230 -0.03568 0.42503 20 2PZ 0.01362 -0.02547 -0.01993 -0.02819 0.38252 21 3S -0.17956 0.27790 -0.09328 0.01092 -0.01275 22 3PX 0.02125 -0.04160 0.15701 -0.03005 -0.07677 23 3PY 0.00797 -0.00540 -0.04402 0.11397 0.02347 24 3PZ -0.00011 -0.01560 -0.07156 0.01124 0.17695 25 4XX -0.01258 -0.01104 0.01124 0.00835 0.01266 26 4YY -0.01770 0.00065 -0.00663 -0.01081 -0.00665 27 4ZZ -0.01407 -0.00733 -0.00188 0.01043 -0.00397 28 4XY 0.00104 -0.00202 0.00501 0.00151 0.01122 29 4XZ -0.00350 0.00832 0.01126 0.00893 0.00315 30 4YZ 0.00392 -0.00805 0.01149 -0.00860 0.00858 31 3 C 1S 0.01905 -0.04080 0.00924 0.08071 -0.00784 32 2S -0.04081 0.07664 -0.01777 -0.16697 0.01248 33 2PX 0.00924 -0.01776 0.12907 -0.00687 -0.09007 34 2PY -0.08070 0.16695 0.00684 -0.31473 -0.03324 35 2PZ -0.00792 0.01267 -0.09007 0.03288 0.13318 36 3S 0.00601 0.02459 -0.04092 -0.14158 0.05988 37 3PX 0.00183 -0.00020 0.08108 -0.00497 -0.05312 38 3PY -0.00011 0.01854 0.01241 -0.09246 -0.01523 39 3PZ -0.00300 0.01273 -0.05609 0.03575 0.09229 40 4XX 0.00329 -0.00781 -0.00201 0.01367 0.00098 41 4YY -0.00641 0.01141 0.00099 -0.00782 0.00091 42 4ZZ 0.00325 -0.00754 0.00292 0.00958 -0.00498 43 4XY 0.00022 -0.00065 0.01146 -0.00390 -0.00385 44 4XZ 0.00109 -0.00248 -0.00059 0.00379 0.00047 45 4YZ 0.00101 -0.00201 -0.00374 0.00000 0.01406 46 4 H 1S -0.00289 0.00536 0.00925 0.00498 0.00847 47 2S -0.00162 0.00092 0.01378 -0.00200 0.00896 48 5 H 1S -0.06744 0.13365 -0.07799 0.17639 -0.18052 49 2S -0.01789 0.04136 -0.03817 0.14034 -0.16173 50 6 H 1S 0.01630 -0.03525 0.00839 0.04329 0.00099 51 2S 0.01925 -0.03699 0.01890 0.06455 0.01502 52 7 H 1S -0.00469 0.01248 0.02114 0.00566 0.01095 53 2S -0.00407 0.01244 0.04377 -0.00610 -0.00415 54 8 O 1S -0.00129 0.00454 0.00807 -0.00181 0.00528 55 2S 0.00616 -0.01450 -0.02110 0.01650 -0.00809 56 2PX -0.00823 0.01878 -0.04392 -0.03805 0.02778 57 2PY 0.02280 -0.05431 -0.02894 0.05637 -0.00888 58 2PZ -0.00059 0.00306 0.03379 -0.04371 -0.05357 59 3S -0.00637 -0.00024 -0.04438 -0.02533 -0.04289 60 3PX -0.00565 0.01352 -0.03742 -0.02239 0.03335 61 3PY 0.01371 -0.03636 -0.02569 0.04029 -0.00692 62 3PZ 0.00025 0.00013 0.03647 -0.03504 -0.05141 63 4XX 0.00048 -0.00032 -0.00183 0.00342 0.00421 64 4YY 0.00139 -0.00221 -0.00110 0.00260 0.00180 65 4ZZ 0.00109 -0.00131 0.00247 0.00260 -0.00101 66 4XY 0.00089 -0.00186 -0.00228 0.00561 0.00040 67 4XZ -0.00004 0.00018 0.00060 -0.00110 0.00044 68 4YZ 0.00074 -0.00175 -0.00163 0.00373 -0.00009 69 9 O 1S 0.00456 -0.00656 -0.02956 -0.00745 -0.01989 70 2S -0.00848 0.00976 0.06723 0.02756 0.04699 71 2PX 0.05723 -0.12525 -0.19769 -0.10859 -0.17309 72 2PY 0.02707 -0.05484 -0.10383 -0.03224 -0.06313 73 2PZ 0.03018 -0.05565 -0.16622 -0.05813 -0.05823 74 3S 0.01615 -0.02382 0.05824 -0.03696 0.03633 75 3PX 0.02631 -0.06395 -0.11816 -0.05894 -0.08391 76 3PY 0.02048 -0.04184 -0.07236 -0.02641 -0.04918 77 3PZ 0.01370 -0.02391 -0.07683 -0.03417 -0.04765 78 4XX -0.00411 0.00658 -0.00400 0.00788 0.00716 79 4YY -0.00145 0.00142 0.00469 0.00068 0.00339 80 4ZZ -0.00050 -0.00031 0.00069 0.00443 -0.00856 81 4XY -0.00463 0.00918 0.01025 -0.00305 0.00954 82 4XZ -0.00463 0.00755 0.00456 0.00331 -0.00247 83 4YZ -0.00250 0.00452 0.00984 -0.00319 0.00085 84 10 C 1S -0.00166 0.00180 -0.00484 0.00044 0.00667 85 2S 0.00116 -0.00602 0.01380 -0.00087 -0.02032 86 2PX 0.00417 -0.01243 0.01314 -0.00840 0.00036 87 2PY -0.00083 -0.00014 -0.00385 0.00409 -0.00085 88 2PZ -0.00393 0.01721 -0.02143 0.00207 0.02030 89 3S 0.00369 -0.00316 -0.01190 0.01006 -0.00190 90 3PX 0.00602 -0.01417 0.02800 -0.01608 -0.01598 91 3PY -0.00448 0.00325 0.00273 0.00836 -0.01338 92 3PZ -0.00518 0.01227 -0.01202 0.00310 0.01789 93 4XX -0.00066 0.00061 0.00165 0.00002 -0.00128 94 4YY -0.00014 -0.00023 0.00236 -0.00063 -0.00246 95 4ZZ -0.00095 0.00085 -0.00518 0.00172 0.00541 96 4XY -0.00079 0.00130 -0.00519 0.00095 0.00557 97 4XZ 0.00040 -0.00101 0.00317 -0.00036 -0.00468 98 4YZ 0.00017 -0.00015 0.00097 0.00002 -0.00106 99 11 C 1S -0.00108 0.00162 -0.00376 -0.00055 0.00435 100 2S 0.00300 -0.00286 0.00775 0.00090 -0.00756 101 2PX 0.01071 -0.02644 0.07704 -0.00722 -0.08483 102 2PY 0.00246 -0.00472 0.01632 -0.00548 -0.01601 103 2PZ -0.00777 0.01445 -0.04683 -0.00144 0.04881 104 3S -0.00068 -0.00073 0.02259 0.01515 -0.02331 105 3PX 0.00773 -0.01823 0.06755 -0.01240 -0.07814 106 3PY -0.00063 -0.00174 0.02086 -0.00247 -0.02591 107 3PZ -0.00504 0.00987 -0.04929 0.00030 0.04847 108 4XX -0.00006 0.00021 0.00010 -0.00040 0.00031 109 4YY -0.00009 0.00011 0.00019 -0.00065 -0.00022 110 4ZZ 0.00010 -0.00029 -0.00115 0.00164 0.00114 111 4XY 0.00001 -0.00018 0.00040 -0.00093 0.00042 112 4XZ 0.00010 -0.00010 0.00098 -0.00008 -0.00096 113 4YZ 0.00009 0.00039 0.00013 0.00005 -0.00009 114 12 C 1S -0.00125 0.00319 -0.00537 -0.00259 0.00612 115 2S 0.00386 -0.00359 0.01634 0.00594 -0.01543 116 2PX 0.00398 -0.01064 -0.00170 0.02275 -0.00825 117 2PY 0.00599 -0.00960 0.00607 0.02096 -0.00661 118 2PZ -0.00303 0.00922 -0.00329 -0.01506 0.00788 119 3S 0.00097 -0.00736 -0.00713 0.00906 -0.00979 120 3PX 0.00329 -0.00825 0.01412 0.01744 -0.02763 121 3PY 0.00030 -0.00324 -0.01320 -0.00079 0.00948 122 3PZ -0.00403 0.00921 -0.00075 -0.02611 0.00061 123 4XX 0.00028 -0.00063 0.00026 0.00114 0.00002 124 4YY -0.00028 0.00069 0.00033 -0.00144 -0.00043 125 4ZZ -0.00012 0.00050 -0.00270 0.00128 0.00302 126 4XY -0.00035 0.00033 -0.00141 -0.00105 0.00092 127 4XZ 0.00057 -0.00100 0.00596 -0.00141 -0.00630 128 4YZ 0.00037 -0.00050 0.00158 0.00048 -0.00136 129 13 C 1S -0.00147 0.00216 -0.00951 0.00003 0.00801 130 2S 0.00288 -0.00502 0.01923 -0.00009 -0.01749 131 2PX 0.00345 -0.00572 0.02347 0.00269 -0.01989 132 2PY 0.00187 -0.00241 0.00793 0.00006 -0.00646 133 2PZ 0.00258 -0.00295 0.01052 -0.00059 -0.01227 134 3S 0.00537 -0.00578 0.07119 -0.00956 -0.05793 135 3PX 0.00029 0.00008 0.00992 0.00051 -0.00389 136 3PY 0.00111 -0.00046 0.00241 0.00512 0.00428 137 3PZ 0.00191 -0.00200 0.01338 0.00238 -0.01362 138 4XX -0.00015 0.00014 -0.00215 0.00130 0.00081 139 4YY -0.00001 -0.00002 0.00135 -0.00089 -0.00064 140 4ZZ -0.00027 0.00057 0.00004 -0.00029 0.00026 141 4XY 0.00000 -0.00018 -0.00014 -0.00033 0.00055 142 4XZ 0.00024 -0.00035 0.00177 0.00015 -0.00111 143 4YZ -0.00004 0.00007 -0.00057 0.00098 0.00037 144 14 C 1S -0.00282 0.00530 -0.00767 0.00346 0.00189 145 2S 0.00429 -0.00872 0.02177 -0.00703 -0.00372 146 2PX 0.00907 -0.01964 0.02854 -0.01209 -0.01225 147 2PY 0.00138 -0.00339 0.00154 -0.00467 0.00528 148 2PZ -0.00461 0.00879 -0.00615 0.00910 -0.00879 149 3S 0.01482 -0.02928 0.02928 -0.02633 -0.02023 150 3PX 0.00892 -0.01558 0.00539 -0.00806 -0.01459 151 3PY 0.00357 -0.00582 0.02110 -0.00950 -0.00532 152 3PZ -0.00379 0.00553 -0.00128 0.01047 -0.01496 153 4XX -0.00134 0.00210 -0.00798 0.00209 0.00620 154 4YY 0.00011 -0.00032 0.00331 -0.00077 -0.00229 155 4ZZ 0.00044 -0.00091 0.00472 -0.00113 -0.00328 156 4XY 0.00041 -0.00076 0.00078 -0.00055 -0.00024 157 4XZ 0.00074 -0.00167 0.00244 -0.00078 -0.00104 158 4YZ -0.00007 0.00038 0.00058 -0.00038 -0.00108 159 15 C 1S -0.00147 0.00119 0.00633 0.00004 -0.01082 160 2S 0.00181 -0.01430 -0.00726 -0.00337 0.01519 161 2PX -0.01369 0.02015 -0.10799 0.03205 0.10708 162 2PY 0.00686 -0.00738 0.04577 -0.02359 -0.03464 163 2PZ 0.00690 -0.01366 0.07687 -0.01699 -0.08742 164 3S 0.00715 -0.00408 -0.00964 -0.00183 0.05196 165 3PX 0.00111 0.00115 -0.06682 0.01518 0.07057 166 3PY 0.00262 -0.00633 0.02036 -0.00170 -0.03141 167 3PZ 0.00670 -0.01099 0.06165 -0.02891 -0.06446 168 4XX -0.00119 0.00221 -0.00280 0.00257 0.00456 169 4YY 0.00031 -0.00170 0.00228 -0.00277 -0.00087 170 4ZZ -0.00079 0.00089 -0.00196 0.00190 -0.00147 171 4XY 0.00025 -0.00108 0.00260 0.00084 -0.00275 172 4XZ 0.00155 -0.00396 0.00702 -0.00398 -0.00337 173 4YZ -0.00052 0.00126 -0.00284 -0.00033 0.00283 174 16 H 1S -0.00038 0.00273 -0.00741 0.00176 0.00678 175 2S -0.00041 0.00290 -0.01786 0.00235 0.01624 176 17 H 1S -0.00010 -0.00094 -0.00314 0.00186 0.00129 177 2S -0.00075 -0.00067 0.00173 0.00231 -0.00221 178 18 H 1S -0.00218 0.00384 0.00336 -0.01100 -0.00449 179 2S -0.00386 0.00688 -0.00209 -0.02254 0.00457 180 19 H 1S -0.00115 0.00136 -0.00121 0.00116 0.00332 181 2S -0.00294 0.00495 -0.01094 0.00425 0.01178 182 20 H 1S 0.00560 -0.01073 0.02107 -0.00838 -0.00766 183 2S 0.00225 -0.00495 0.01983 0.00005 -0.02340 184 21 H 1S 0.00461 -0.00900 0.01795 -0.01647 -0.00628 185 2S 0.00460 -0.00763 0.02735 -0.02414 -0.01810 186 22 H 1S -0.00663 0.01282 -0.02882 0.01030 0.01918 187 2S -0.00856 0.01773 -0.06542 0.01896 0.04301 188 23 H 1S -0.00012 -0.00035 -0.00832 0.00070 0.00547 189 2S -0.00080 0.00036 -0.02879 0.00597 0.02657 21 22 23 24 25 21 3S 0.31741 22 3PX -0.06763 0.09924 23 3PY -0.01007 -0.02677 0.05251 24 3PZ 0.01527 -0.05849 0.02393 0.10076 25 4XX -0.00921 0.00275 0.00199 0.00431 0.00279 26 4YY 0.00105 -0.00037 -0.00113 -0.00160 -0.00096 27 4ZZ -0.00576 -0.00050 0.00154 -0.00197 -0.00042 28 4XY -0.00381 0.00055 0.00185 0.00405 0.00081 29 4XZ 0.00259 0.00147 0.00078 -0.00122 0.00014 30 4YZ -0.01207 0.00454 -0.00125 0.00071 0.00048 31 3 C 1S 0.00600 0.00182 0.00013 -0.00299 0.00329 32 2S 0.02458 -0.00018 -0.01856 0.01268 -0.00781 33 2PX -0.04092 0.08109 -0.01243 -0.05609 -0.00201 34 2PY 0.14153 0.00500 -0.09248 -0.03587 -0.01367 35 2PZ 0.06004 -0.05314 0.01512 0.09226 0.00097 36 3S -0.04583 -0.01908 0.00963 0.03183 -0.00488 37 3PX -0.01911 0.04217 -0.01203 -0.04335 -0.00069 38 3PY -0.00966 0.01205 -0.01466 -0.01646 -0.00401 39 3PZ 0.03186 -0.04337 0.01644 0.05672 0.00242 40 4XX -0.00489 -0.00069 0.00402 0.00242 0.00059 41 4YY 0.01061 -0.00162 -0.00310 -0.00114 -0.00025 42 4ZZ -0.00772 0.00302 0.00162 -0.00285 0.00017 43 4XY -0.00661 0.00625 -0.00141 -0.00413 0.00019 44 4XZ -0.00299 0.00037 0.00216 0.00161 -0.00001 45 4YZ -0.00432 -0.00432 0.00326 0.00707 0.00058 46 4 H 1S 0.01996 0.00694 0.00933 0.00675 0.00218 47 2S 0.01801 0.01035 0.00665 0.00669 0.00550 48 5 H 1S 0.13351 -0.02565 0.03569 -0.06277 -0.00943 49 2S 0.04162 0.00208 0.02044 -0.06026 -0.00736 50 6 H 1S -0.06632 0.00323 0.02773 0.00002 0.00324 51 2S -0.05823 0.00223 0.02805 0.00226 0.00471 52 7 H 1S 0.01148 0.01121 0.00268 0.00344 -0.00349 53 2S -0.00137 0.02451 -0.00762 -0.01212 -0.00589 54 8 O 1S -0.02385 0.00216 0.00898 -0.00232 0.00007 55 2S 0.04849 -0.00465 -0.01492 0.00973 0.00015 56 2PX 0.02667 -0.04462 -0.00743 0.00521 0.00250 57 2PY -0.13063 0.01567 0.07117 0.02549 -0.00132 58 2PZ -0.00370 0.03687 -0.03159 -0.04257 -0.00205 59 3S 0.09188 -0.01378 -0.04136 -0.00883 -0.00295 60 3PX 0.01920 -0.03754 -0.00243 0.01194 0.00159 61 3PY -0.08467 0.00728 0.04878 0.01788 -0.00135 62 3PZ -0.00861 0.03395 -0.02523 -0.03888 -0.00189 63 4XX 0.00008 -0.00093 0.00159 0.00276 -0.00004 64 4YY -0.00720 -0.00001 0.00370 0.00215 0.00015 65 4ZZ -0.00217 0.00108 0.00114 -0.00116 0.00026 66 4XY 0.00025 -0.00241 0.00102 -0.00007 0.00037 67 4XZ -0.00010 0.00045 0.00055 0.00065 -0.00004 68 4YZ -0.00036 -0.00043 0.00044 -0.00008 0.00011 69 9 O 1S 0.03773 0.00344 -0.01121 0.01009 -0.00436 70 2S -0.09441 -0.01230 0.02298 -0.02343 0.01093 71 2PX -0.04543 -0.03578 -0.01921 -0.03989 0.00560 72 2PY -0.07610 0.00345 0.05267 -0.00715 -0.01353 73 2PZ -0.06977 -0.07744 -0.02168 -0.02657 -0.03017 74 3S -0.14984 -0.01354 0.01538 -0.03899 0.00898 75 3PX -0.01001 -0.02204 -0.00568 -0.01126 0.00600 76 3PY -0.05564 0.00331 0.03276 -0.00736 -0.00913 77 3PZ -0.04444 -0.03510 -0.01626 -0.02791 -0.02100 78 4XX 0.00724 -0.00372 0.00308 0.00427 -0.00034 79 4YY 0.00313 -0.00004 -0.00292 0.00117 0.00077 80 4ZZ 0.00194 0.00278 0.00059 -0.00304 -0.00006 81 4XY 0.00533 0.00164 -0.00190 0.00202 -0.00025 82 4XZ 0.00496 0.00095 0.00050 -0.00222 0.00021 83 4YZ 0.00403 0.00479 -0.00125 -0.00036 0.00101 84 10 C 1S 0.00494 -0.00487 0.00262 0.00710 0.00003 85 2S 0.00653 0.01779 -0.01393 -0.00706 -0.00027 86 2PX -0.02670 0.01831 0.00435 -0.01505 0.00261 87 2PY 0.01265 -0.00410 -0.00275 0.00149 -0.00023 88 2PZ -0.00769 -0.04006 0.02385 0.00367 0.00025 89 3S 0.00823 -0.00964 -0.00629 0.00077 -0.00236 90 3PX -0.02429 0.02840 -0.00539 -0.01969 0.00087 91 3PY 0.00306 0.00390 -0.00101 -0.00403 -0.00058 92 3PZ 0.01346 -0.01604 0.00733 0.01214 0.00141 93 4XX -0.00039 0.00034 0.00002 -0.00117 -0.00008 94 4YY -0.00240 0.00145 0.00041 -0.00168 -0.00002 95 4ZZ 0.00309 -0.00327 0.00110 0.00335 0.00039 96 4XY 0.00198 -0.00442 0.00221 0.00330 0.00020 97 4XZ -0.00130 0.00201 -0.00109 -0.00287 -0.00002 98 4YZ -0.00222 -0.00020 0.00055 -0.00174 0.00005 99 11 C 1S 0.00590 -0.00210 -0.00130 0.00272 0.00004 100 2S -0.02381 0.00064 0.00890 -0.00976 0.00004 101 2PX -0.03584 0.07318 -0.03410 -0.05441 -0.00224 102 2PY -0.00773 0.02078 -0.00979 -0.00600 -0.00073 103 2PZ 0.05508 -0.03159 -0.00179 0.04589 0.00086 104 3S -0.02226 0.01466 0.00899 -0.01215 -0.00077 105 3PX -0.03458 0.05817 -0.02673 -0.05308 -0.00221 106 3PY -0.00908 0.01997 -0.00697 -0.01333 -0.00093 107 3PZ 0.02589 -0.03716 0.01056 0.03471 0.00121 108 4XX 0.00075 0.00007 -0.00014 0.00036 0.00002 109 4YY 0.00167 0.00038 -0.00091 0.00019 0.00001 110 4ZZ -0.00072 -0.00053 0.00069 0.00076 0.00007 111 4XY -0.00095 0.00036 0.00045 -0.00053 0.00013 112 4XZ -0.00082 0.00030 0.00034 -0.00073 0.00005 113 4YZ -0.00123 -0.00114 0.00103 -0.00091 -0.00002 114 12 C 1S 0.00085 -0.00353 0.00036 0.00352 -0.00016 115 2S -0.02497 0.00994 0.00596 -0.01868 -0.00003 116 2PX -0.01083 0.00225 -0.00201 -0.00689 -0.00069 117 2PY -0.05313 0.00637 0.01889 -0.00776 0.00029 118 2PZ -0.00594 -0.02212 0.01449 -0.00843 0.00052 119 3S -0.02212 -0.00108 0.00965 -0.00935 0.00027 120 3PX -0.00933 0.01305 -0.00727 -0.01637 -0.00108 121 3PY -0.00884 -0.00605 0.00353 0.00525 0.00072 122 3PZ 0.00553 -0.00964 -0.00052 -0.00743 -0.00014 123 4XX -0.00036 0.00088 -0.00054 0.00062 -0.00006 124 4YY 0.00237 0.00035 -0.00129 -0.00040 -0.00006 125 4ZZ 0.00044 -0.00259 0.00181 0.00207 0.00011 126 4XY 0.00033 -0.00053 -0.00017 0.00059 -0.00006 127 4XZ -0.00273 0.00453 -0.00162 -0.00438 -0.00016 128 4YZ -0.00138 0.00045 0.00028 -0.00126 -0.00001 129 13 C 1S 0.00836 -0.00684 0.00003 0.00723 -0.00010 130 2S -0.01224 0.01836 -0.00214 -0.01045 0.00008 131 2PX -0.02108 0.02168 0.00440 -0.01416 0.00053 132 2PY -0.00866 0.00266 0.00230 -0.01071 0.00021 133 2PZ -0.01815 0.01076 -0.00640 -0.00844 -0.00045 134 3S -0.02962 0.04828 -0.01514 -0.04240 -0.00159 135 3PX -0.00380 0.00682 0.00113 -0.00411 0.00057 136 3PY -0.00862 -0.00202 0.00689 -0.00097 0.00036 137 3PZ -0.01111 0.00968 -0.00377 -0.00875 -0.00028 138 4XX 0.00005 -0.00080 -0.00005 0.00097 -0.00007 139 4YY 0.00021 0.00064 -0.00069 -0.00082 0.00003 140 4ZZ 0.00039 -0.00053 0.00089 0.00009 -0.00001 141 4XY -0.00078 -0.00058 -0.00063 -0.00012 0.00012 142 4XZ -0.00156 0.00110 0.00031 -0.00111 0.00002 143 4YZ 0.00092 -0.00035 0.00092 0.00029 0.00003 144 14 C 1S 0.00796 -0.00606 0.00510 0.00171 -0.00112 145 2S -0.01998 0.00665 -0.00813 -0.01192 0.00193 146 2PX -0.04019 0.00955 -0.02404 -0.02452 0.00477 147 2PY -0.00867 -0.00323 -0.00417 0.00400 0.00028 148 2PZ 0.02998 -0.00130 0.01473 -0.00551 -0.00072 149 3S -0.03595 0.01620 -0.01482 -0.02302 0.00006 150 3PX -0.02398 0.00212 -0.01033 -0.01403 0.00132 151 3PY -0.01970 0.01007 -0.00402 -0.00757 -0.00019 152 3PZ 0.01136 -0.00053 0.00729 -0.00851 -0.00203 153 4XX 0.00526 -0.00449 0.00260 0.00461 0.00011 154 4YY -0.00183 0.00226 -0.00015 -0.00180 -0.00009 155 4ZZ -0.00262 0.00249 -0.00241 -0.00212 -0.00014 156 4XY -0.00148 0.00010 -0.00074 -0.00069 0.00014 157 4XZ -0.00188 0.00151 -0.00140 -0.00122 0.00015 158 4YZ 0.00097 0.00039 0.00053 -0.00069 -0.00011 159 15 C 1S 0.01521 -0.00393 0.00194 -0.00016 -0.00156 160 2S 0.00284 0.00876 -0.00948 0.01059 0.00291 161 2PX 0.05574 -0.05403 0.03171 0.07628 0.00341 162 2PY -0.05151 0.02837 0.01022 -0.02509 -0.00280 163 2PZ -0.00670 0.06207 -0.03240 -0.03967 -0.00655 164 3S 0.02033 0.00296 -0.00295 0.03070 0.00839 165 3PX 0.02120 -0.03633 0.02221 0.04592 0.00321 166 3PY -0.02148 0.01165 -0.00017 -0.01935 -0.00323 167 3PZ -0.02106 0.04388 -0.02390 -0.03736 -0.00528 168 4XX 0.00229 -0.00299 0.00194 0.00216 -0.00011 169 4YY -0.00371 0.00215 0.00008 -0.00093 -0.00002 170 4ZZ 0.00150 -0.00160 -0.00042 -0.00008 -0.00015 171 4XY -0.00194 0.00122 0.00012 -0.00190 0.00005 172 4XZ -0.00523 0.00477 -0.00252 -0.00339 0.00026 173 4YZ 0.00089 -0.00263 0.00075 0.00109 0.00014 174 16 H 1S -0.00432 -0.01344 0.00854 -0.00302 0.00119 175 2S -0.00757 -0.02285 0.01387 0.00057 0.00110 176 17 H 1S 0.00961 0.00076 -0.00454 0.00621 0.00000 177 2S 0.01500 0.00662 -0.00923 0.00597 0.00009 178 18 H 1S 0.02330 0.00205 -0.01139 -0.00385 -0.00033 179 2S 0.03272 -0.00228 -0.01530 0.00127 0.00011 180 19 H 1S 0.00825 -0.00183 0.00614 0.00324 0.00039 181 2S 0.01210 -0.01151 0.01206 0.00808 0.00064 182 20 H 1S -0.03138 0.00868 -0.01768 -0.00737 0.00062 183 2S -0.02351 0.01016 -0.01765 -0.01194 -0.00146 184 21 H 1S -0.02904 0.01765 0.00558 -0.00599 -0.00001 185 2S -0.03501 0.02260 0.00385 -0.01396 -0.00159 186 22 H 1S 0.03018 -0.01474 0.01887 0.01983 -0.00147 187 2S 0.04599 -0.03530 0.02789 0.03930 -0.00035 188 23 H 1S 0.00219 -0.00535 -0.00647 0.00554 -0.00016 189 2S 0.00806 -0.02056 -0.00282 0.01912 0.00090 26 27 28 29 30 26 4YY 0.00119 27 4ZZ -0.00014 0.00147 28 4XY -0.00014 -0.00047 0.00154 29 4XZ -0.00062 0.00038 0.00033 0.00159 30 4YZ -0.00009 0.00011 0.00059 0.00003 0.00176 31 3 C 1S -0.00641 0.00325 -0.00022 0.00109 -0.00102 32 2S 0.01141 -0.00754 0.00065 -0.00248 0.00203 33 2PX 0.00099 0.00293 -0.01146 -0.00060 0.00374 34 2PY 0.00782 -0.00958 -0.00390 -0.00379 0.00003 35 2PZ 0.00094 -0.00501 0.00385 0.00047 -0.01406 36 3S 0.01060 -0.00772 0.00661 -0.00298 0.00434 37 3PX -0.00162 0.00303 -0.00625 0.00036 0.00432 38 3PY 0.00310 -0.00162 -0.00141 -0.00216 0.00327 39 3PZ -0.00113 -0.00287 0.00413 0.00161 -0.00707 40 4XX -0.00025 0.00017 -0.00019 -0.00001 -0.00058 41 4YY -0.00004 -0.00032 0.00013 0.00021 0.00017 42 4ZZ -0.00032 0.00076 0.00001 0.00019 0.00013 43 4XY -0.00013 -0.00001 0.00023 0.00044 0.00050 44 4XZ 0.00021 0.00019 -0.00044 0.00001 -0.00002 45 4YZ -0.00017 -0.00013 0.00050 0.00002 0.00065 46 4 H 1S 0.00015 -0.00331 0.00176 -0.00214 -0.00066 47 2S 0.00001 -0.00594 0.00293 -0.00406 -0.00033 48 5 H 1S 0.00046 0.00454 -0.00712 0.00422 -0.01374 49 2S 0.00036 0.00606 -0.00609 0.00365 -0.01067 50 6 H 1S 0.00005 0.00233 0.00237 0.00088 0.00684 51 2S -0.00318 0.00400 0.00047 0.00150 0.00677 52 7 H 1S 0.00060 0.00141 -0.00014 0.00067 0.00148 53 2S 0.00093 0.00390 -0.00059 0.00223 0.00346 54 8 O 1S -0.00111 -0.00031 0.00022 0.00016 0.00026 55 2S 0.00170 0.00076 -0.00028 -0.00044 -0.00053 56 2PX -0.00338 -0.00248 0.00685 -0.00001 0.00517 57 2PY 0.00517 0.00015 -0.00421 -0.00111 -0.00299 58 2PZ -0.00175 0.00387 0.00376 0.00223 0.00258 59 3S 0.00285 0.00111 -0.00040 -0.00183 -0.00035 60 3PX -0.00176 -0.00200 0.00463 0.00014 0.00255 61 3PY 0.00394 0.00012 -0.00255 -0.00088 -0.00214 62 3PZ -0.00074 0.00316 0.00118 0.00126 0.00244 63 4XX 0.00013 -0.00003 0.00036 0.00005 -0.00015 64 4YY 0.00004 0.00000 -0.00042 0.00011 -0.00028 65 4ZZ -0.00013 0.00003 0.00010 -0.00011 0.00038 66 4XY -0.00043 0.00018 0.00034 0.00009 0.00021 67 4XZ 0.00025 -0.00013 -0.00002 -0.00009 0.00022 68 4YZ -0.00024 0.00030 0.00028 0.00013 -0.00003 69 9 O 1S 0.00165 0.00024 -0.00514 -0.00435 -0.00352 70 2S -0.00373 -0.00008 0.01185 0.01008 0.00773 71 2PX 0.00748 -0.00924 -0.00782 -0.02253 -0.01169 72 2PY 0.01636 -0.00241 0.01150 -0.01250 0.00871 73 2PZ 0.00676 0.02321 -0.01348 0.00379 0.00181 74 3S -0.00007 -0.00056 0.01638 0.00820 0.01327 75 3PX 0.00426 -0.00817 -0.00260 -0.01442 -0.00718 76 3PY 0.01091 -0.00132 0.00651 -0.00879 0.00522 77 3PZ 0.00440 0.01601 -0.00814 0.00437 0.00275 78 4XX -0.00010 0.00021 0.00022 0.00032 -0.00006 79 4YY -0.00086 0.00009 -0.00087 0.00061 -0.00071 80 4ZZ 0.00013 -0.00010 -0.00010 -0.00032 -0.00031 81 4XY -0.00031 0.00011 0.00019 0.00098 0.00048 82 4XZ -0.00013 -0.00025 0.00023 0.00046 -0.00017 83 4YZ -0.00016 -0.00104 0.00036 -0.00015 0.00006 84 10 C 1S -0.00020 -0.00108 0.00006 0.00025 0.00004 85 2S -0.00036 0.00087 0.00018 -0.00052 -0.00038 86 2PX -0.00226 0.00295 -0.00513 -0.00627 0.00560 87 2PY -0.00039 0.00001 0.00105 0.00017 -0.00101 88 2PZ 0.00211 -0.00330 0.00184 0.00395 -0.00269 89 3S -0.00038 0.00305 -0.00173 0.00070 0.00044 90 3PX -0.00146 0.00289 -0.00372 -0.00418 0.00507 91 3PY 0.00027 -0.00024 0.00115 0.00096 -0.00192 92 3PZ 0.00071 -0.00319 0.00274 0.00185 -0.00278 93 4XX 0.00003 0.00001 0.00002 0.00020 -0.00003 94 4YY 0.00011 -0.00006 -0.00005 0.00009 -0.00001 95 4ZZ -0.00018 -0.00014 -0.00003 -0.00035 -0.00005 96 4XY -0.00003 -0.00015 -0.00004 -0.00013 0.00006 97 4XZ 0.00003 0.00001 0.00002 0.00009 -0.00006 98 4YZ -0.00002 0.00002 0.00003 0.00003 -0.00005 99 11 C 1S -0.00011 -0.00034 0.00023 -0.00011 -0.00014 100 2S 0.00012 0.00064 -0.00065 -0.00006 0.00084 101 2PX -0.00038 0.00370 -0.00020 -0.00009 -0.00035 102 2PY 0.00063 0.00032 -0.00009 0.00045 -0.00013 103 2PZ 0.00070 -0.00267 0.00080 0.00056 -0.00087 104 3S 0.00033 0.00090 0.00060 0.00226 -0.00037 105 3PX -0.00014 0.00317 -0.00114 0.00002 0.00041 106 3PY 0.00067 0.00010 0.00032 0.00093 -0.00087 107 3PZ 0.00057 -0.00225 0.00014 -0.00079 -0.00062 108 4XX 0.00000 -0.00002 -0.00009 -0.00003 0.00009 109 4YY -0.00002 0.00001 -0.00010 -0.00008 0.00011 110 4ZZ 0.00000 -0.00008 0.00027 0.00007 -0.00029 111 4XY -0.00010 0.00011 -0.00032 -0.00032 0.00035 112 4XZ -0.00004 0.00007 -0.00015 -0.00004 0.00021 113 4YZ 0.00007 -0.00007 0.00003 0.00014 -0.00004 114 12 C 1S 0.00000 -0.00018 -0.00032 -0.00011 0.00055 115 2S 0.00005 0.00085 0.00024 0.00052 -0.00046 116 2PX 0.00062 -0.00096 0.00564 0.00240 -0.00618 117 2PY 0.00002 0.00049 0.00277 0.00128 -0.00234 118 2PZ -0.00080 0.00066 -0.00410 -0.00226 0.00476 119 3S 0.00112 -0.00089 0.00044 -0.00075 -0.00281 120 3PX 0.00043 -0.00009 0.00363 0.00256 -0.00451 121 3PY 0.00022 -0.00101 0.00123 -0.00086 -0.00179 122 3PZ -0.00028 0.00051 -0.00344 -0.00211 0.00383 123 4XX 0.00004 0.00004 0.00017 0.00011 -0.00022 124 4YY 0.00000 0.00000 -0.00013 -0.00006 0.00008 125 4ZZ -0.00004 -0.00007 0.00007 0.00004 0.00005 126 4XY 0.00004 -0.00007 0.00010 -0.00009 -0.00013 127 4XZ -0.00005 0.00027 -0.00028 -0.00002 0.00017 128 4YZ -0.00004 0.00010 -0.00013 0.00001 0.00013 129 13 C 1S 0.00000 -0.00047 0.00011 -0.00025 -0.00021 130 2S 0.00020 0.00086 -0.00063 0.00036 0.00043 131 2PX -0.00044 0.00099 -0.00102 0.00023 0.00102 132 2PY 0.00038 -0.00006 0.00043 0.00046 0.00042 133 2PZ 0.00045 0.00082 0.00013 0.00011 0.00011 134 3S -0.00019 0.00257 -0.00072 0.00285 0.00142 135 3PX -0.00071 0.00045 -0.00025 0.00032 0.00083 136 3PY 0.00028 -0.00045 0.00112 0.00107 -0.00020 137 3PZ 0.00005 0.00081 -0.00014 0.00056 0.00043 138 4XX 0.00008 -0.00008 0.00034 0.00009 -0.00039 139 4YY -0.00002 0.00002 -0.00013 -0.00005 0.00016 140 4ZZ -0.00004 0.00005 -0.00023 -0.00006 0.00020 141 4XY -0.00003 -0.00005 0.00006 -0.00001 -0.00001 142 4XZ -0.00004 0.00008 -0.00009 0.00001 0.00009 143 4YZ -0.00003 -0.00002 0.00005 0.00000 -0.00009 144 14 C 1S 0.00020 -0.00020 0.00013 -0.00002 -0.00081 145 2S -0.00096 -0.00010 -0.00022 0.00014 0.00141 146 2PX -0.00147 -0.00069 -0.00048 -0.00043 0.00193 147 2PY -0.00045 -0.00045 0.00023 0.00014 -0.00024 148 2PZ -0.00008 0.00035 -0.00059 -0.00087 -0.00061 149 3S -0.00009 0.00187 -0.00202 -0.00168 0.00454 150 3PX 0.00013 -0.00029 -0.00018 -0.00055 0.00043 151 3PY -0.00015 0.00027 0.00059 0.00079 0.00078 152 3PZ 0.00025 0.00152 -0.00083 0.00064 -0.00013 153 4XX -0.00009 -0.00007 -0.00009 -0.00039 -0.00010 154 4YY 0.00008 0.00007 -0.00004 0.00014 0.00009 155 4ZZ 0.00002 0.00009 0.00011 0.00034 0.00001 156 4XY 0.00000 -0.00006 -0.00003 -0.00001 0.00008 157 4XZ -0.00006 0.00003 0.00000 -0.00002 0.00013 158 4YZ 0.00005 0.00000 -0.00003 0.00004 0.00001 159 15 C 1S 0.00015 -0.00017 0.00075 0.00159 -0.00090 160 2S -0.00121 -0.00023 -0.00183 -0.00366 0.00219 161 2PX -0.00212 -0.00023 -0.00244 -0.00738 0.00148 162 2PY 0.00335 -0.00073 -0.00112 0.00300 0.00142 163 2PZ 0.00171 0.00275 0.00236 0.00460 -0.00159 164 3S -0.00304 -0.00393 -0.00020 -0.00520 0.00188 165 3PX -0.00146 -0.00022 -0.00169 -0.00548 0.00266 166 3PY 0.00141 0.00186 -0.00191 0.00237 0.00051 167 3PZ 0.00200 0.00185 0.00186 0.00373 0.00001 168 4XX -0.00011 0.00018 0.00002 0.00011 0.00004 169 4YY 0.00018 -0.00005 -0.00010 -0.00004 0.00019 170 4ZZ 0.00004 0.00002 0.00014 0.00022 -0.00036 171 4XY 0.00003 0.00000 -0.00002 0.00016 0.00002 172 4XZ -0.00012 0.00011 -0.00016 -0.00023 0.00047 173 4YZ -0.00001 -0.00014 0.00001 -0.00006 -0.00005 174 16 H 1S -0.00013 -0.00057 -0.00009 -0.00030 -0.00024 175 2S -0.00007 -0.00047 -0.00039 -0.00057 0.00025 176 17 H 1S 0.00002 -0.00006 0.00050 0.00020 -0.00051 177 2S -0.00015 -0.00026 0.00126 0.00045 -0.00108 178 18 H 1S 0.00016 -0.00012 -0.00120 -0.00046 0.00071 179 2S -0.00005 -0.00054 -0.00164 -0.00139 0.00148 180 19 H 1S -0.00047 0.00004 -0.00090 -0.00026 0.00061 181 2S -0.00063 -0.00006 -0.00122 -0.00055 0.00115 182 20 H 1S -0.00027 0.00005 0.00054 0.00136 0.00052 183 2S 0.00033 0.00086 0.00068 0.00275 -0.00084 184 21 H 1S 0.00151 -0.00081 -0.00164 -0.00037 0.00203 185 2S 0.00242 -0.00073 -0.00011 0.00076 0.00161 186 22 H 1S 0.00013 0.00003 -0.00014 -0.00094 -0.00095 187 2S 0.00015 -0.00124 0.00024 -0.00234 -0.00230 188 23 H 1S 0.00037 -0.00039 0.00126 0.00027 -0.00132 189 2S 0.00022 -0.00168 0.00296 0.00027 -0.00265 31 32 33 34 35 31 3 C 1S 2.05292 32 2S -0.06290 0.33277 33 2PX 0.01238 -0.01753 0.34118 34 2PY -0.00424 0.01233 0.03573 0.42498 35 2PZ 0.01363 -0.02548 -0.01987 0.02822 0.38257 36 3S -0.17953 0.27786 -0.09325 -0.01086 -0.01278 37 3PX 0.02123 -0.04157 0.15703 0.03006 -0.07678 38 3PY -0.00798 0.00543 0.04404 0.11394 -0.02348 39 3PZ -0.00010 -0.01563 -0.07158 -0.01129 0.17697 40 4XX -0.01258 -0.01104 0.01124 -0.00836 0.01264 41 4YY -0.01769 0.00064 -0.00661 0.01082 -0.00662 42 4ZZ -0.01408 -0.00733 -0.00190 -0.01043 -0.00398 43 4XY -0.00104 0.00202 -0.00503 0.00152 -0.01123 44 4XZ -0.00351 0.00833 0.01124 -0.00895 0.00314 45 4YZ -0.00392 0.00805 -0.01150 -0.00856 -0.00859 46 4 H 1S -0.00289 0.00536 0.00926 -0.00499 0.00846 47 2S -0.00162 0.00092 0.01380 0.00197 0.00895 48 5 H 1S 0.01630 -0.03525 0.00840 -0.04328 0.00094 49 2S 0.01924 -0.03697 0.01888 -0.06452 0.01496 50 6 H 1S -0.06745 0.13367 -0.07814 -0.17625 -0.18060 51 2S -0.01790 0.04137 -0.03828 -0.14024 -0.16179 52 7 H 1S -0.00470 0.01248 0.02112 -0.00567 0.01094 53 2S -0.00407 0.01245 0.04375 0.00609 -0.00415 54 8 O 1S 0.00457 -0.00657 -0.02956 0.00748 -0.01988 55 2S -0.00849 0.00977 0.06722 -0.02764 0.04698 56 2PX 0.05722 -0.12525 -0.19754 0.10879 -0.17301 57 2PY -0.02712 0.05494 0.10401 -0.03241 0.06323 58 2PZ 0.03018 -0.05563 -0.16619 0.05823 -0.05814 59 3S 0.01613 -0.02381 0.05826 0.03693 0.03633 60 3PX 0.02631 -0.06395 -0.11806 0.05903 -0.08386 61 3PY -0.02050 0.04189 0.07244 -0.02652 0.04923 62 3PZ 0.01369 -0.02388 -0.07681 0.03422 -0.04759 63 4XX -0.00410 0.00657 -0.00402 -0.00789 0.00715 64 4YY -0.00145 0.00144 0.00471 -0.00068 0.00340 65 4ZZ -0.00049 -0.00032 0.00068 -0.00443 -0.00856 66 4XY 0.00464 -0.00919 -0.01025 -0.00303 -0.00955 67 4XZ -0.00463 0.00754 0.00454 -0.00332 -0.00248 68 4YZ 0.00250 -0.00452 -0.00985 -0.00318 -0.00084 69 9 O 1S -0.00129 0.00454 0.00808 0.00180 0.00528 70 2S 0.00616 -0.01450 -0.02110 -0.01648 -0.00810 71 2PX -0.00824 0.01878 -0.04388 0.03805 0.02781 72 2PY -0.02280 0.05430 0.02894 0.05630 0.00896 73 2PZ -0.00062 0.00313 0.03380 0.04379 -0.05352 74 3S -0.00638 -0.00024 -0.04439 0.02535 -0.04283 75 3PX -0.00565 0.01351 -0.03738 0.02238 0.03336 76 3PY -0.01371 0.03636 0.02568 0.04024 0.00698 77 3PZ 0.00023 0.00018 0.03648 0.03512 -0.05137 78 4XX 0.00048 -0.00032 -0.00183 -0.00342 0.00421 79 4YY 0.00140 -0.00221 -0.00111 -0.00261 0.00179 80 4ZZ 0.00109 -0.00131 0.00247 -0.00260 -0.00101 81 4XY -0.00089 0.00186 0.00228 0.00561 -0.00040 82 4XZ -0.00005 0.00018 0.00060 0.00110 0.00045 83 4YZ -0.00074 0.00175 0.00163 0.00373 0.00010 84 10 C 1S -0.00108 0.00161 -0.00376 0.00055 0.00435 85 2S 0.00300 -0.00286 0.00775 -0.00089 -0.00757 86 2PX 0.01071 -0.02643 0.07710 0.00725 -0.08490 87 2PY -0.00246 0.00472 -0.01632 -0.00549 0.01601 88 2PZ -0.00776 0.01444 -0.04685 0.00142 0.04885 89 3S -0.00067 -0.00074 0.02261 -0.01523 -0.02336 90 3PX 0.00772 -0.01821 0.06760 0.01246 -0.07820 91 3PY 0.00063 0.00175 -0.02086 -0.00246 0.02594 92 3PZ -0.00504 0.00987 -0.04933 -0.00028 0.04852 93 4XX -0.00006 0.00021 0.00010 0.00040 0.00031 94 4YY -0.00009 0.00011 0.00019 0.00065 -0.00022 95 4ZZ 0.00010 -0.00029 -0.00115 -0.00164 0.00113 96 4XY -0.00001 0.00018 -0.00039 -0.00093 -0.00042 97 4XZ 0.00010 -0.00010 0.00098 0.00008 -0.00096 98 4YZ -0.00009 -0.00039 -0.00013 0.00005 0.00009 99 11 C 1S -0.00166 0.00180 -0.00484 -0.00044 0.00667 100 2S 0.00115 -0.00601 0.01380 0.00088 -0.02032 101 2PX 0.00416 -0.01242 0.01313 0.00840 0.00038 102 2PY 0.00083 0.00013 0.00387 0.00409 0.00083 103 2PZ -0.00392 0.01720 -0.02141 -0.00208 0.02029 104 3S 0.00368 -0.00313 -0.01194 -0.00996 -0.00183 105 3PX 0.00602 -0.01416 0.02799 0.01608 -0.01596 106 3PY 0.00447 -0.00325 -0.00274 0.00837 0.01338 107 3PZ -0.00516 0.01225 -0.01200 -0.00316 0.01785 108 4XX -0.00066 0.00061 0.00165 -0.00002 -0.00129 109 4YY -0.00014 -0.00023 0.00236 0.00062 -0.00246 110 4ZZ -0.00095 0.00085 -0.00518 -0.00172 0.00541 111 4XY 0.00079 -0.00130 0.00519 0.00095 -0.00557 112 4XZ 0.00040 -0.00101 0.00317 0.00036 -0.00468 113 4YZ -0.00017 0.00015 -0.00097 0.00002 0.00106 114 12 C 1S -0.00147 0.00120 0.00631 -0.00004 -0.01081 115 2S 0.00181 -0.01430 -0.00721 0.00339 0.01516 116 2PX -0.01367 0.02009 -0.10795 -0.03206 0.10704 117 2PY -0.00686 0.00736 -0.04578 -0.02358 0.03466 118 2PZ 0.00688 -0.01361 0.07682 0.01699 -0.08740 119 3S 0.00716 -0.00410 -0.00959 0.00175 0.05189 120 3PX 0.00112 0.00113 -0.06683 -0.01519 0.07059 121 3PY -0.00261 0.00630 -0.02035 -0.00177 0.03140 122 3PZ 0.00669 -0.01097 0.06167 0.02890 -0.06449 123 4XX -0.00119 0.00220 -0.00280 -0.00257 0.00456 124 4YY 0.00031 -0.00170 0.00228 0.00277 -0.00087 125 4ZZ -0.00079 0.00089 -0.00196 -0.00189 -0.00148 126 4XY -0.00025 0.00108 -0.00260 0.00084 0.00275 127 4XZ 0.00155 -0.00395 0.00701 0.00397 -0.00336 128 4YZ 0.00052 -0.00126 0.00284 -0.00032 -0.00283 129 13 C 1S -0.00282 0.00530 -0.00766 -0.00346 0.00188 130 2S 0.00429 -0.00871 0.02176 0.00703 -0.00371 131 2PX 0.00906 -0.01962 0.02853 0.01209 -0.01223 132 2PY -0.00138 0.00338 -0.00154 -0.00467 -0.00528 133 2PZ -0.00461 0.00879 -0.00616 -0.00910 -0.00879 134 3S 0.01479 -0.02923 0.02924 0.02635 -0.02019 135 3PX 0.00890 -0.01554 0.00536 0.00805 -0.01456 136 3PY -0.00357 0.00583 -0.02112 -0.00950 0.00534 137 3PZ -0.00379 0.00553 -0.00130 -0.01045 -0.01493 138 4XX -0.00133 0.00210 -0.00798 -0.00209 0.00620 139 4YY 0.00011 -0.00032 0.00331 0.00077 -0.00229 140 4ZZ 0.00044 -0.00091 0.00471 0.00113 -0.00328 141 4XY -0.00041 0.00076 -0.00078 -0.00055 0.00024 142 4XZ 0.00074 -0.00167 0.00244 0.00079 -0.00104 143 4YZ 0.00007 -0.00038 -0.00058 -0.00038 0.00108 144 14 C 1S -0.00147 0.00216 -0.00952 -0.00004 0.00802 145 2S 0.00288 -0.00502 0.01926 0.00010 -0.01751 146 2PX 0.00345 -0.00573 0.02348 -0.00268 -0.01991 147 2PY -0.00187 0.00242 -0.00795 0.00005 0.00648 148 2PZ 0.00258 -0.00294 0.01053 0.00059 -0.01229 149 3S 0.00539 -0.00579 0.07126 0.00957 -0.05802 150 3PX 0.00029 0.00007 0.00992 -0.00051 -0.00390 151 3PY -0.00112 0.00047 -0.00243 0.00512 -0.00426 152 3PZ 0.00190 -0.00199 0.01338 -0.00238 -0.01365 153 4XX -0.00015 0.00014 -0.00216 -0.00130 0.00081 154 4YY -0.00001 -0.00002 0.00135 0.00089 -0.00064 155 4ZZ -0.00027 0.00057 0.00004 0.00029 0.00026 156 4XY 0.00001 0.00017 0.00015 -0.00033 -0.00055 157 4XZ 0.00024 -0.00035 0.00178 -0.00015 -0.00112 158 4YZ 0.00004 -0.00007 0.00057 0.00098 -0.00037 159 15 C 1S -0.00125 0.00320 -0.00538 0.00259 0.00613 160 2S 0.00387 -0.00360 0.01635 -0.00596 -0.01546 161 2PX 0.00399 -0.01065 -0.00172 -0.02276 -0.00826 162 2PY -0.00599 0.00962 -0.00606 0.02098 0.00662 163 2PZ -0.00304 0.00924 -0.00329 0.01509 0.00789 164 3S 0.00097 -0.00736 -0.00709 -0.00902 -0.00982 165 3PX 0.00330 -0.00826 0.01415 -0.01744 -0.02768 166 3PY -0.00030 0.00323 0.01322 -0.00083 -0.00951 167 3PZ -0.00403 0.00923 -0.00078 0.02614 0.00064 168 4XX 0.00028 -0.00063 0.00025 -0.00114 0.00002 169 4YY -0.00028 0.00069 0.00033 0.00144 -0.00043 170 4ZZ -0.00012 0.00049 -0.00271 -0.00129 0.00302 171 4XY 0.00035 -0.00033 0.00141 -0.00105 -0.00092 172 4XZ 0.00057 -0.00099 0.00597 0.00141 -0.00631 173 4YZ -0.00037 0.00050 -0.00158 0.00049 0.00136 174 16 H 1S -0.00010 -0.00094 -0.00314 -0.00186 0.00130 175 2S -0.00075 -0.00068 0.00174 -0.00233 -0.00221 176 17 H 1S -0.00038 0.00272 -0.00741 -0.00176 0.00679 177 2S -0.00041 0.00290 -0.01788 -0.00234 0.01627 178 18 H 1S 0.00461 -0.00899 0.01795 0.01645 -0.00627 179 2S 0.00460 -0.00762 0.02735 0.02410 -0.01809 180 19 H 1S 0.00560 -0.01072 0.02106 0.00838 -0.00765 181 2S 0.00224 -0.00493 0.01982 -0.00003 -0.02338 182 20 H 1S -0.00115 0.00135 -0.00121 -0.00116 0.00333 183 2S -0.00294 0.00495 -0.01095 -0.00426 0.01179 184 21 H 1S -0.00219 0.00385 0.00337 0.01102 -0.00448 185 2S -0.00387 0.00690 -0.00210 0.02258 0.00461 186 22 H 1S -0.00013 -0.00034 -0.00833 -0.00071 0.00548 187 2S -0.00080 0.00036 -0.02882 -0.00599 0.02659 188 23 H 1S -0.00662 0.01281 -0.02882 -0.01031 0.01918 189 2S -0.00856 0.01771 -0.06543 -0.01899 0.04302 36 37 38 39 40 36 3S 0.31733 37 3PX -0.06760 0.09926 38 3PY 0.01010 0.02678 0.05250 39 3PZ 0.01527 -0.05852 -0.02395 0.10079 40 4XX -0.00920 0.00275 -0.00199 0.00430 0.00279 41 4YY 0.00103 -0.00036 0.00113 -0.00160 -0.00096 42 4ZZ -0.00575 -0.00050 -0.00154 -0.00197 -0.00042 43 4XY 0.00382 -0.00055 0.00185 -0.00405 -0.00081 44 4XZ 0.00261 0.00146 -0.00078 -0.00123 0.00014 45 4YZ 0.01208 -0.00454 -0.00124 -0.00071 -0.00048 46 4 H 1S 0.01996 0.00694 -0.00934 0.00675 0.00218 47 2S 0.01804 0.01035 -0.00666 0.00670 0.00550 48 5 H 1S -0.06632 0.00323 -0.02772 -0.00001 0.00324 49 2S -0.05822 0.00222 -0.02804 0.00224 0.00471 50 6 H 1S 0.13351 -0.02567 -0.03564 -0.06277 -0.00941 51 2S 0.04162 0.00208 -0.02040 -0.06027 -0.00735 52 7 H 1S 0.01147 0.01120 -0.00269 0.00343 -0.00350 53 2S -0.00138 0.02450 0.00762 -0.01215 -0.00589 54 8 O 1S 0.03773 0.00345 0.01121 0.01011 -0.00436 55 2S -0.09440 -0.01232 -0.02298 -0.02347 0.01092 56 2PX -0.04535 -0.03576 0.01929 -0.03984 0.00562 57 2PY 0.07619 -0.00337 0.05266 0.00724 0.01355 58 2PZ -0.06982 -0.07742 0.02174 -0.02661 -0.03014 59 3S -0.14984 -0.01355 -0.01536 -0.03905 0.00896 60 3PX -0.00996 -0.02204 0.00572 -0.01121 0.00601 61 3PY 0.05568 -0.00327 0.03275 0.00742 0.00914 62 3PZ -0.04448 -0.03509 0.01630 -0.02795 -0.02099 63 4XX 0.00724 -0.00373 -0.00308 0.00427 -0.00034 64 4YY 0.00314 -0.00003 0.00292 0.00117 0.00077 65 4ZZ 0.00194 0.00278 -0.00059 -0.00304 -0.00006 66 4XY -0.00533 -0.00164 -0.00190 -0.00202 0.00025 67 4XZ 0.00496 0.00095 -0.00050 -0.00222 0.00021 68 4YZ -0.00404 -0.00480 -0.00125 0.00037 -0.00101 69 9 O 1S -0.02384 0.00216 -0.00897 -0.00233 0.00007 70 2S 0.04847 -0.00466 0.01490 0.00974 0.00015 71 2PX 0.02673 -0.04459 0.00748 0.00523 0.00250 72 2PY 0.13060 -0.01570 0.07114 -0.02542 0.00132 73 2PZ -0.00364 0.03682 0.03164 -0.04261 -0.00205 74 3S 0.09187 -0.01381 0.04134 -0.00879 -0.00294 75 3PX 0.01923 -0.03751 0.00246 0.01195 0.00159 76 3PY 0.08466 -0.00730 0.04876 -0.01784 0.00135 77 3PZ -0.00857 0.03392 0.02527 -0.03891 -0.00189 78 4XX 0.00007 -0.00093 -0.00159 0.00276 -0.00004 79 4YY -0.00720 -0.00001 -0.00370 0.00215 0.00015 80 4ZZ -0.00216 0.00108 -0.00114 -0.00116 0.00026 81 4XY -0.00026 0.00241 0.00102 0.00007 -0.00037 82 4XZ -0.00010 0.00045 -0.00055 0.00065 -0.00004 83 4YZ 0.00036 0.00043 0.00044 0.00009 -0.00011 84 10 C 1S 0.00590 -0.00210 0.00130 0.00272 0.00004 85 2S -0.02381 0.00064 -0.00889 -0.00976 0.00004 86 2PX -0.03580 0.07323 0.03410 -0.05448 -0.00224 87 2PY 0.00766 -0.02080 -0.00982 0.00598 0.00072 88 2PZ 0.05506 -0.03159 0.00179 0.04593 0.00086 89 3S -0.02231 0.01468 -0.00900 -0.01219 -0.00077 90 3PX -0.03454 0.05821 0.02675 -0.05313 -0.00221 91 3PY 0.00907 -0.01998 -0.00699 0.01334 0.00093 92 3PZ 0.02590 -0.03718 -0.01055 0.03476 0.00121 93 4XX 0.00075 0.00007 0.00014 0.00036 0.00002 94 4YY 0.00167 0.00038 0.00091 0.00019 0.00001 95 4ZZ -0.00072 -0.00053 -0.00069 0.00076 0.00007 96 4XY 0.00095 -0.00035 0.00046 0.00053 -0.00013 97 4XZ -0.00082 0.00030 -0.00034 -0.00073 0.00005 98 4YZ 0.00124 0.00114 0.00103 0.00091 0.00002 99 11 C 1S 0.00493 -0.00487 -0.00262 0.00710 0.00003 100 2S 0.00655 0.01780 0.01393 -0.00704 -0.00027 101 2PX -0.02664 0.01826 -0.00437 -0.01504 0.00261 102 2PY -0.01260 0.00412 -0.00270 -0.00148 0.00023 103 2PZ -0.00774 -0.04002 -0.02382 0.00366 0.00025 104 3S 0.00825 -0.00967 0.00630 0.00081 -0.00236 105 3PX -0.02423 0.02835 0.00537 -0.01968 0.00087 106 3PY -0.00303 -0.00391 -0.00100 0.00404 0.00058 107 3PZ 0.01343 -0.01601 -0.00733 0.01212 0.00141 108 4XX -0.00039 0.00034 -0.00002 -0.00117 -0.00008 109 4YY -0.00240 0.00145 -0.00041 -0.00168 -0.00002 110 4ZZ 0.00309 -0.00328 -0.00110 0.00336 0.00039 111 4XY -0.00197 0.00443 0.00221 -0.00331 -0.00020 112 4XZ -0.00130 0.00201 0.00109 -0.00287 -0.00002 113 4YZ 0.00222 0.00020 0.00055 0.00173 -0.00005 114 12 C 1S 0.01521 -0.00393 -0.00195 -0.00016 -0.00156 115 2S 0.00286 0.00876 0.00947 0.01059 0.00291 116 2PX 0.05572 -0.05406 -0.03172 0.07629 0.00342 117 2PY 0.05148 -0.02840 0.01018 0.02512 0.00280 118 2PZ -0.00668 0.06206 0.03239 -0.03970 -0.00655 119 3S 0.02034 0.00295 0.00293 0.03070 0.00838 120 3PX 0.02121 -0.03638 -0.02223 0.04597 0.00322 121 3PY 0.02147 -0.01167 -0.00020 0.01936 0.00323 122 3PZ -0.02107 0.04392 0.02391 -0.03741 -0.00528 123 4XX 0.00228 -0.00299 -0.00194 0.00215 -0.00011 124 4YY -0.00371 0.00215 -0.00008 -0.00093 -0.00002 125 4ZZ 0.00149 -0.00160 0.00042 -0.00009 -0.00015 126 4XY 0.00194 -0.00122 0.00012 0.00190 -0.00005 127 4XZ -0.00522 0.00476 0.00252 -0.00338 0.00026 128 4YZ -0.00089 0.00263 0.00075 -0.00109 -0.00014 129 13 C 1S 0.00795 -0.00607 -0.00510 0.00170 -0.00112 130 2S -0.01997 0.00665 0.00814 -0.01191 0.00192 131 2PX -0.04010 0.00956 0.02405 -0.02447 0.00476 132 2PY 0.00868 0.00322 -0.00414 -0.00399 -0.00028 133 2PZ 0.02998 -0.00133 -0.01475 -0.00553 -0.00072 134 3S -0.03588 0.01617 0.01482 -0.02298 0.00006 135 3PX -0.02392 0.00211 0.01034 -0.01399 0.00132 136 3PY 0.01972 -0.01009 -0.00401 0.00760 0.00019 137 3PZ 0.01136 -0.00055 -0.00729 -0.00851 -0.00203 138 4XX 0.00526 -0.00450 -0.00260 0.00461 0.00011 139 4YY -0.00183 0.00226 0.00016 -0.00180 -0.00009 140 4ZZ -0.00262 0.00249 0.00241 -0.00212 -0.00014 141 4XY 0.00147 -0.00010 -0.00074 0.00069 -0.00014 142 4XZ -0.00188 0.00151 0.00140 -0.00122 0.00015 143 4YZ -0.00097 -0.00039 0.00053 0.00069 0.00011 144 14 C 1S 0.00837 -0.00685 -0.00004 0.00724 -0.00010 145 2S -0.01224 0.01837 0.00215 -0.01046 0.00008 146 2PX -0.02107 0.02169 -0.00437 -0.01416 0.00053 147 2PY 0.00866 -0.00267 0.00226 0.01073 -0.00022 148 2PZ -0.01814 0.01077 0.00639 -0.00846 -0.00045 149 3S -0.02966 0.04834 0.01517 -0.04247 -0.00159 150 3PX -0.00380 0.00683 -0.00111 -0.00412 0.00057 151 3PY 0.00864 0.00201 0.00687 0.00099 -0.00036 152 3PZ -0.01112 0.00969 0.00376 -0.00876 -0.00028 153 4XX 0.00005 -0.00079 0.00005 0.00097 -0.00007 154 4YY 0.00021 0.00064 0.00069 -0.00082 0.00003 155 4ZZ 0.00039 -0.00054 -0.00089 0.00009 -0.00001 156 4XY 0.00078 0.00059 -0.00063 0.00012 -0.00012 157 4XZ -0.00156 0.00110 -0.00030 -0.00111 0.00002 158 4YZ -0.00091 0.00035 0.00092 -0.00029 -0.00003 159 15 C 1S 0.00086 -0.00354 -0.00036 0.00353 -0.00016 160 2S -0.02499 0.00996 -0.00595 -0.01870 -0.00002 161 2PX -0.01081 0.00228 0.00202 -0.00689 -0.00069 162 2PY 0.05317 -0.00636 0.01890 0.00779 -0.00029 163 2PZ -0.00592 -0.02217 -0.01448 -0.00843 0.00052 164 3S -0.02210 -0.00104 -0.00962 -0.00937 0.00027 165 3PX -0.00934 0.01310 0.00729 -0.01640 -0.00108 166 3PY 0.00881 0.00606 0.00353 -0.00526 -0.00073 167 3PZ 0.00555 -0.00969 0.00052 -0.00741 -0.00014 168 4XX -0.00036 0.00088 0.00054 0.00062 -0.00006 169 4YY 0.00237 0.00035 0.00129 -0.00040 -0.00006 170 4ZZ 0.00044 -0.00259 -0.00181 0.00207 0.00011 171 4XY -0.00033 0.00053 -0.00017 -0.00059 0.00006 172 4XZ -0.00273 0.00453 0.00163 -0.00439 -0.00016 173 4YZ 0.00138 -0.00045 0.00028 0.00126 0.00001 174 16 H 1S 0.00960 0.00077 0.00454 0.00621 0.00000 175 2S 0.01498 0.00663 0.00921 0.00597 0.00009 176 17 H 1S -0.00433 -0.01344 -0.00853 -0.00301 0.00119 177 2S -0.00757 -0.02287 -0.01387 0.00059 0.00110 178 18 H 1S -0.02901 0.01764 -0.00558 -0.00599 -0.00001 179 2S -0.03498 0.02260 -0.00384 -0.01397 -0.00159 180 19 H 1S -0.03136 0.00871 0.01768 -0.00735 0.00062 181 2S -0.02350 0.01019 0.01765 -0.01192 -0.00146 182 20 H 1S 0.00824 -0.00184 -0.00614 0.00325 0.00039 183 2S 0.01208 -0.01154 -0.01207 0.00809 0.00064 184 21 H 1S 0.02333 0.00206 0.01140 -0.00384 -0.00033 185 2S 0.03276 -0.00230 0.01531 0.00130 0.00011 186 22 H 1S 0.00219 -0.00535 0.00645 0.00555 -0.00016 187 2S 0.00807 -0.02057 0.00279 0.01914 0.00090 188 23 H 1S 0.03014 -0.01476 -0.01890 0.01981 -0.00147 189 2S 0.04595 -0.03534 -0.02792 0.03930 -0.00035 41 42 43 44 45 41 4YY 0.00119 42 4ZZ -0.00014 0.00147 43 4XY 0.00014 0.00047 0.00154 44 4XZ -0.00062 0.00039 -0.00033 0.00159 45 4YZ 0.00009 -0.00011 0.00059 -0.00003 0.00176 46 4 H 1S 0.00015 -0.00331 -0.00176 -0.00214 0.00066 47 2S 0.00001 -0.00594 -0.00294 -0.00406 0.00034 48 5 H 1S 0.00006 0.00232 -0.00237 0.00088 -0.00685 49 2S -0.00316 0.00400 -0.00047 0.00150 -0.00678 50 6 H 1S 0.00044 0.00455 0.00713 0.00423 0.01373 51 2S 0.00034 0.00607 0.00610 0.00366 0.01066 52 7 H 1S 0.00060 0.00141 0.00014 0.00067 -0.00148 53 2S 0.00093 0.00390 0.00059 0.00223 -0.00347 54 8 O 1S 0.00165 0.00024 0.00515 -0.00435 0.00352 55 2S -0.00371 -0.00008 -0.01186 0.01007 -0.00774 56 2PX 0.00746 -0.00924 0.00784 -0.02251 0.01172 57 2PY -0.01639 0.00241 0.01146 0.01253 0.00868 58 2PZ 0.00675 0.02321 0.01351 0.00380 -0.00181 59 3S -0.00005 -0.00057 -0.01639 0.00818 -0.01328 60 3PX 0.00425 -0.00817 0.00261 -0.01440 0.00720 61 3PY -0.01092 0.00133 0.00649 0.00880 0.00521 62 3PZ 0.00439 0.01601 0.00815 0.00437 -0.00276 63 4XX -0.00010 0.00021 -0.00022 0.00032 0.00006 64 4YY -0.00086 0.00009 0.00087 0.00061 0.00071 65 4ZZ 0.00013 -0.00010 0.00010 -0.00032 0.00032 66 4XY 0.00031 -0.00011 0.00019 -0.00098 0.00048 67 4XZ -0.00013 -0.00025 -0.00023 0.00046 0.00017 68 4YZ 0.00016 0.00104 0.00036 0.00015 0.00006 69 9 O 1S -0.00111 -0.00031 -0.00022 0.00016 -0.00027 70 2S 0.00170 0.00077 0.00028 -0.00043 0.00053 71 2PX -0.00338 -0.00249 -0.00686 -0.00002 -0.00517 72 2PY -0.00516 -0.00015 -0.00421 0.00110 -0.00299 73 2PZ -0.00175 0.00387 -0.00376 0.00223 -0.00259 74 3S 0.00284 0.00110 0.00040 -0.00183 0.00035 75 3PX -0.00176 -0.00200 -0.00464 0.00014 -0.00255 76 3PY -0.00394 -0.00012 -0.00255 0.00088 -0.00214 77 3PZ -0.00074 0.00315 -0.00118 0.00126 -0.00245 78 4XX 0.00013 -0.00003 -0.00036 0.00005 0.00015 79 4YY 0.00004 0.00000 0.00042 0.00011 0.00028 80 4ZZ -0.00013 0.00002 -0.00010 -0.00011 -0.00038 81 4XY 0.00042 -0.00018 0.00035 -0.00009 0.00021 82 4XZ 0.00025 -0.00013 0.00002 -0.00009 -0.00022 83 4YZ 0.00024 -0.00030 0.00028 -0.00013 -0.00003 84 10 C 1S -0.00011 -0.00034 -0.00023 -0.00011 0.00014 85 2S 0.00013 0.00064 0.00065 -0.00006 -0.00084 86 2PX -0.00039 0.00370 0.00021 -0.00009 0.00035 87 2PY -0.00063 -0.00032 -0.00009 -0.00044 -0.00013 88 2PZ 0.00070 -0.00267 -0.00080 0.00056 0.00087 89 3S 0.00032 0.00091 -0.00060 0.00226 0.00037 90 3PX -0.00014 0.00317 0.00114 0.00002 -0.00042 91 3PY -0.00067 -0.00010 0.00032 -0.00093 -0.00087 92 3PZ 0.00057 -0.00226 -0.00015 -0.00080 0.00063 93 4XX 0.00000 -0.00002 0.00009 -0.00003 -0.00009 94 4YY -0.00002 0.00001 0.00010 -0.00008 -0.00011 95 4ZZ 0.00000 -0.00008 -0.00027 0.00007 0.00029 96 4XY 0.00010 -0.00011 -0.00032 0.00032 0.00035 97 4XZ -0.00004 0.00006 0.00015 -0.00004 -0.00021 98 4YZ -0.00007 0.00007 0.00003 -0.00014 -0.00004 99 11 C 1S -0.00020 -0.00108 -0.00006 0.00025 -0.00004 100 2S -0.00036 0.00087 -0.00018 -0.00052 0.00038 101 2PX -0.00225 0.00293 0.00513 -0.00626 -0.00560 102 2PY 0.00039 -0.00001 0.00105 -0.00017 -0.00101 103 2PZ 0.00211 -0.00330 -0.00184 0.00395 0.00269 104 3S -0.00038 0.00304 0.00173 0.00070 -0.00044 105 3PX -0.00145 0.00288 0.00372 -0.00417 -0.00506 106 3PY -0.00027 0.00024 0.00115 -0.00096 -0.00192 107 3PZ 0.00071 -0.00318 -0.00274 0.00185 0.00278 108 4XX 0.00003 0.00001 -0.00002 0.00020 0.00003 109 4YY 0.00011 -0.00006 0.00005 0.00009 0.00001 110 4ZZ -0.00018 -0.00014 0.00003 -0.00035 0.00005 111 4XY 0.00003 0.00015 -0.00004 0.00013 0.00006 112 4XZ 0.00003 0.00001 -0.00002 0.00009 0.00006 113 4YZ 0.00002 -0.00002 0.00003 -0.00003 -0.00005 114 12 C 1S 0.00014 -0.00017 -0.00075 0.00158 0.00090 115 2S -0.00121 -0.00024 0.00183 -0.00366 -0.00218 116 2PX -0.00212 -0.00024 0.00244 -0.00738 -0.00148 117 2PY -0.00335 0.00073 -0.00111 -0.00300 0.00141 118 2PZ 0.00171 0.00275 -0.00236 0.00459 0.00159 119 3S -0.00304 -0.00392 0.00020 -0.00519 -0.00187 120 3PX -0.00146 -0.00022 0.00169 -0.00548 -0.00266 121 3PY -0.00141 -0.00186 -0.00191 -0.00237 0.00051 122 3PZ 0.00199 0.00185 -0.00186 0.00373 -0.00001 123 4XX -0.00011 0.00018 -0.00002 0.00011 -0.00004 124 4YY 0.00018 -0.00005 0.00010 -0.00004 -0.00019 125 4ZZ 0.00004 0.00002 -0.00014 0.00022 0.00036 126 4XY -0.00003 0.00000 -0.00002 -0.00016 0.00002 127 4XZ -0.00012 0.00011 0.00016 -0.00023 -0.00047 128 4YZ 0.00001 0.00014 0.00001 0.00006 -0.00006 129 13 C 1S 0.00020 -0.00020 -0.00013 -0.00002 0.00081 130 2S -0.00095 -0.00010 0.00022 0.00014 -0.00141 131 2PX -0.00146 -0.00069 0.00048 -0.00043 -0.00193 132 2PY 0.00045 0.00045 0.00023 -0.00014 -0.00024 133 2PZ -0.00008 0.00035 0.00059 -0.00087 0.00061 134 3S -0.00008 0.00187 0.00202 -0.00168 -0.00454 135 3PX 0.00013 -0.00029 0.00018 -0.00055 -0.00042 136 3PY 0.00014 -0.00027 0.00059 -0.00079 0.00078 137 3PZ 0.00025 0.00152 0.00083 0.00064 0.00013 138 4XX -0.00009 -0.00007 0.00009 -0.00039 0.00010 139 4YY 0.00008 0.00007 0.00004 0.00014 -0.00009 140 4ZZ 0.00002 0.00009 -0.00011 0.00034 -0.00001 141 4XY 0.00000 0.00006 -0.00003 0.00001 0.00008 142 4XZ -0.00006 0.00003 0.00000 -0.00002 -0.00013 143 4YZ -0.00005 0.00000 -0.00003 -0.00004 0.00001 144 14 C 1S 0.00000 -0.00047 -0.00011 -0.00025 0.00021 145 2S 0.00020 0.00086 0.00063 0.00036 -0.00044 146 2PX -0.00044 0.00098 0.00102 0.00023 -0.00102 147 2PY -0.00038 0.00006 0.00043 -0.00046 0.00042 148 2PZ 0.00045 0.00082 -0.00013 0.00011 -0.00011 149 3S -0.00019 0.00257 0.00072 0.00285 -0.00142 150 3PX -0.00071 0.00045 0.00025 0.00032 -0.00083 151 3PY -0.00028 0.00045 0.00112 -0.00107 -0.00020 152 3PZ 0.00005 0.00081 0.00014 0.00056 -0.00043 153 4XX 0.00008 -0.00008 -0.00034 0.00009 0.00039 154 4YY -0.00002 0.00002 0.00013 -0.00005 -0.00016 155 4ZZ -0.00004 0.00004 0.00023 -0.00006 -0.00020 156 4XY 0.00003 0.00005 0.00006 0.00001 -0.00001 157 4XZ -0.00004 0.00008 0.00009 0.00001 -0.00009 158 4YZ 0.00003 0.00002 0.00005 0.00000 -0.00009 159 15 C 1S 0.00000 -0.00018 0.00032 -0.00011 -0.00055 160 2S 0.00005 0.00085 -0.00024 0.00052 0.00046 161 2PX 0.00061 -0.00095 -0.00565 0.00240 0.00618 162 2PY -0.00002 -0.00050 0.00277 -0.00128 -0.00234 163 2PZ -0.00080 0.00065 0.00410 -0.00226 -0.00476 164 3S 0.00112 -0.00089 -0.00044 -0.00075 0.00281 165 3PX 0.00042 -0.00008 -0.00363 0.00255 0.00451 166 3PY -0.00022 0.00101 0.00123 0.00087 -0.00179 167 3PZ -0.00027 0.00050 0.00344 -0.00210 -0.00383 168 4XX 0.00004 0.00004 -0.00017 0.00011 0.00022 169 4YY 0.00000 0.00000 0.00013 -0.00006 -0.00008 170 4ZZ -0.00004 -0.00007 -0.00007 0.00004 -0.00005 171 4XY -0.00004 0.00007 0.00010 0.00009 -0.00013 172 4XZ -0.00005 0.00027 0.00028 -0.00002 -0.00017 173 4YZ 0.00004 -0.00010 -0.00013 -0.00001 0.00013 174 16 H 1S 0.00002 -0.00006 -0.00050 0.00020 0.00051 175 2S -0.00015 -0.00026 -0.00126 0.00045 0.00108 176 17 H 1S -0.00013 -0.00057 0.00009 -0.00030 0.00024 177 2S -0.00007 -0.00047 0.00038 -0.00057 -0.00025 178 18 H 1S 0.00151 -0.00082 0.00164 -0.00037 -0.00202 179 2S 0.00242 -0.00073 0.00011 0.00076 -0.00160 180 19 H 1S -0.00027 0.00005 -0.00054 0.00135 -0.00052 181 2S 0.00033 0.00086 -0.00068 0.00275 0.00084 182 20 H 1S -0.00047 0.00004 0.00090 -0.00026 -0.00062 183 2S -0.00062 -0.00006 0.00122 -0.00054 -0.00115 184 21 H 1S 0.00016 -0.00012 0.00120 -0.00046 -0.00071 185 2S -0.00004 -0.00055 0.00164 -0.00139 -0.00148 186 22 H 1S 0.00037 -0.00038 -0.00126 0.00027 0.00132 187 2S 0.00022 -0.00168 -0.00296 0.00026 0.00265 188 23 H 1S 0.00012 0.00003 0.00014 -0.00094 0.00095 189 2S 0.00015 -0.00124 -0.00024 -0.00234 0.00230 46 47 48 49 50 46 4 H 1S 0.22308 47 2S 0.17402 0.17389 48 5 H 1S -0.00698 -0.01671 0.21633 49 2S -0.01629 -0.02751 0.15744 0.13908 50 6 H 1S -0.00698 -0.01670 -0.00956 -0.00983 0.21633 51 2S -0.01629 -0.02750 -0.00982 -0.01313 0.15743 52 7 H 1S -0.04515 -0.08008 -0.00065 0.00025 -0.00065 53 2S -0.08157 -0.10414 -0.00187 0.00475 -0.00188 54 8 O 1S 0.00882 0.00381 -0.00265 -0.00168 0.01381 55 2S -0.02026 -0.00805 0.00783 0.00593 -0.02885 56 2PX 0.01763 0.05779 -0.02603 -0.04528 0.01242 57 2PY -0.01425 -0.03368 0.02163 0.04583 0.01630 58 2PZ -0.07323 -0.14381 -0.00717 -0.00167 0.04485 59 3S -0.04232 -0.01947 0.01278 0.00237 -0.06873 60 3PX 0.02175 0.05368 -0.01794 -0.02952 0.00101 61 3PY -0.00877 -0.02166 0.01683 0.03206 0.00948 62 3PZ -0.06276 -0.10765 -0.00376 0.00113 0.03317 63 4XX -0.00169 -0.00268 -0.00001 0.00043 0.00318 64 4YY 0.00010 -0.00215 0.00069 0.00214 0.00071 65 4ZZ 0.00543 0.00591 -0.00050 -0.00118 0.00465 66 4XY 0.00048 0.00123 0.00081 -0.00029 0.00297 67 4XZ 0.00271 0.00231 -0.00096 -0.00121 0.00407 68 4YZ 0.00172 -0.00268 0.00078 0.00077 0.00290 69 9 O 1S 0.00882 0.00380 0.01381 0.01476 -0.00265 70 2S -0.02026 -0.00804 -0.02885 -0.02982 0.00783 71 2PX 0.01764 0.05781 0.01240 0.01394 -0.02603 72 2PY 0.01429 0.03376 -0.01633 -0.02134 -0.02162 73 2PZ -0.07323 -0.14382 0.04485 0.07874 -0.00720 74 3S -0.04230 -0.01943 -0.06873 -0.05965 0.01278 75 3PX 0.02175 0.05369 0.00100 -0.00492 -0.01794 76 3PY 0.00880 0.02171 -0.00951 -0.01043 -0.01682 77 3PZ -0.06276 -0.10767 0.03317 0.05541 -0.00379 78 4XX -0.00169 -0.00269 0.00318 0.00069 -0.00001 79 4YY 0.00011 -0.00215 0.00071 0.00184 0.00070 80 4ZZ 0.00542 0.00591 0.00465 0.00372 -0.00050 81 4XY -0.00048 -0.00124 -0.00297 -0.00316 -0.00081 82 4XZ 0.00271 0.00231 0.00406 0.00183 -0.00096 83 4YZ -0.00172 0.00267 -0.00290 -0.00412 -0.00078 84 10 C 1S 0.00160 0.00222 -0.00134 -0.00290 -0.00059 85 2S -0.00230 -0.00036 0.00451 0.01156 -0.00037 86 2PX -0.01193 0.02025 -0.02322 -0.03416 0.01573 87 2PY 0.00234 0.00633 0.00432 0.00322 -0.00209 88 2PZ 0.00200 0.00005 0.00547 -0.00538 -0.00770 89 3S -0.01363 -0.02226 0.00831 0.00980 0.01336 90 3PX -0.01160 0.00689 -0.01881 -0.02116 0.01325 91 3PY -0.00062 0.00109 0.01311 0.01617 -0.00866 92 3PZ 0.00850 0.00883 0.00260 -0.00044 -0.00930 93 4XX 0.00064 0.00021 0.00069 0.00069 -0.00039 94 4YY -0.00002 0.00001 0.00042 0.00074 -0.00036 95 4ZZ 0.00050 0.00171 -0.00093 -0.00247 0.00072 96 4XY 0.00026 -0.00035 -0.00115 -0.00310 0.00146 97 4XZ -0.00018 -0.00007 0.00101 0.00160 -0.00027 98 4YZ -0.00016 0.00057 0.00019 -0.00007 -0.00024 99 11 C 1S 0.00160 0.00222 -0.00059 -0.00095 -0.00134 100 2S -0.00230 -0.00036 -0.00037 -0.00234 0.00450 101 2PX -0.01192 0.02026 0.01574 0.04509 -0.02320 102 2PY -0.00234 -0.00634 0.00209 0.01331 -0.00431 103 2PZ 0.00199 0.00003 -0.00770 -0.01191 0.00549 104 3S -0.01361 -0.02222 0.01333 0.01739 0.00826 105 3PX -0.01159 0.00690 0.01326 0.03323 -0.01880 106 3PY 0.00063 -0.00108 0.00866 0.01743 -0.01310 107 3PZ 0.00848 0.00879 -0.00928 -0.01864 0.00262 108 4XX 0.00064 0.00021 -0.00039 -0.00061 0.00069 109 4YY -0.00002 0.00001 -0.00036 -0.00045 0.00042 110 4ZZ 0.00050 0.00171 0.00072 0.00125 -0.00093 111 4XY -0.00026 0.00035 -0.00146 -0.00248 0.00115 112 4XZ -0.00018 -0.00007 -0.00027 -0.00080 0.00101 113 4YZ 0.00016 -0.00057 0.00024 -0.00035 -0.00019 114 12 C 1S -0.00138 -0.00283 -0.00262 -0.00401 0.00680 115 2S 0.00168 0.00407 0.00593 0.00649 -0.01583 116 2PX 0.00775 0.02169 0.02056 0.03690 -0.01705 117 2PY 0.00189 0.00692 0.01059 0.01933 0.00023 118 2PZ -0.00413 -0.01857 -0.01598 -0.04084 0.02379 119 3S 0.01932 0.03524 0.01056 0.01274 -0.03261 120 3PX 0.00152 0.01104 0.02226 0.03700 -0.02261 121 3PY 0.01078 0.02148 -0.00116 0.00151 -0.01163 122 3PZ -0.00685 -0.01679 -0.01499 -0.03039 0.00881 123 4XX -0.00064 -0.00053 0.00075 0.00213 0.00020 124 4YY -0.00001 -0.00024 -0.00032 -0.00059 -0.00172 125 4ZZ 0.00019 -0.00052 -0.00040 -0.00141 0.00265 126 4XY 0.00000 0.00061 -0.00020 0.00002 -0.00062 127 4XZ -0.00050 0.00063 0.00072 0.00160 -0.00335 128 4YZ -0.00011 -0.00069 0.00014 -0.00009 0.00055 129 13 C 1S 0.00091 0.00033 -0.00067 -0.00224 0.00473 130 2S -0.00183 -0.00042 0.00220 0.00626 -0.01028 131 2PX -0.00230 -0.00176 0.00079 0.00143 -0.01447 132 2PY 0.00000 -0.00445 -0.00164 -0.00417 0.00276 133 2PZ -0.00341 0.00077 0.00356 0.01262 0.00624 134 3S -0.01358 -0.01442 0.00825 0.02063 -0.02356 135 3PX -0.00162 -0.00156 -0.00195 -0.00358 -0.00424 136 3PY 0.00300 -0.00017 -0.00038 -0.00127 0.00588 137 3PZ -0.00782 -0.01052 0.00389 0.00845 0.01182 138 4XX 0.00035 0.00134 0.00136 0.00241 -0.00021 139 4YY -0.00029 -0.00047 -0.00062 -0.00078 0.00006 140 4ZZ -0.00032 -0.00133 -0.00044 -0.00158 0.00055 141 4XY 0.00000 0.00007 -0.00035 0.00002 0.00055 142 4XZ -0.00013 -0.00033 -0.00006 -0.00013 -0.00099 143 4YZ 0.00025 0.00046 0.00025 -0.00043 -0.00022 144 14 C 1S 0.00091 0.00033 0.00473 0.00064 -0.00066 145 2S -0.00183 -0.00042 -0.01028 -0.00562 0.00220 146 2PX -0.00230 -0.00176 -0.01448 -0.00183 0.00079 147 2PY 0.00000 0.00445 -0.00276 0.00415 0.00164 148 2PZ -0.00341 0.00076 0.00624 -0.01445 0.00357 149 3S -0.01360 -0.01445 -0.02358 -0.01603 0.00825 150 3PX -0.00162 -0.00156 -0.00426 0.00306 -0.00195 151 3PY -0.00299 0.00018 -0.00589 0.00169 0.00038 152 3PZ -0.00783 -0.01053 0.01184 0.00293 0.00389 153 4XX 0.00035 0.00134 -0.00021 -0.00285 0.00136 154 4YY -0.00029 -0.00047 0.00006 0.00052 -0.00062 155 4ZZ -0.00032 -0.00133 0.00055 0.00288 -0.00044 156 4XY 0.00000 -0.00007 -0.00055 -0.00005 0.00035 157 4XZ -0.00013 -0.00033 -0.00099 -0.00005 -0.00006 158 4YZ -0.00025 -0.00046 0.00022 -0.00053 -0.00025 159 15 C 1S -0.00138 -0.00283 0.00680 0.00743 -0.00262 160 2S 0.00168 0.00407 -0.01584 -0.01334 0.00593 161 2PX 0.00775 0.02170 -0.01706 -0.04586 0.02054 162 2PY -0.00188 -0.00691 -0.00025 0.01007 -0.01058 163 2PZ -0.00413 -0.01857 0.02380 0.05284 -0.01597 164 3S 0.01935 0.03529 -0.03268 -0.03947 0.01054 165 3PX 0.00151 0.01103 -0.02261 -0.04221 0.02225 166 3PY -0.01079 -0.02151 0.01165 0.01808 0.00119 167 3PZ -0.00686 -0.01680 0.00881 0.03071 -0.01498 168 4XX -0.00065 -0.00053 0.00020 -0.00136 0.00075 169 4YY -0.00001 -0.00024 -0.00172 -0.00082 -0.00032 170 4ZZ 0.00019 -0.00051 0.00265 0.00290 -0.00040 171 4XY 0.00000 -0.00061 0.00062 0.00088 0.00020 172 4XZ -0.00050 0.00062 -0.00335 -0.00164 0.00072 173 4YZ 0.00011 0.00069 -0.00055 -0.00155 -0.00014 174 16 H 1S -0.00145 0.00836 -0.00196 -0.01021 0.00152 175 2S 0.00244 0.00938 -0.00481 -0.01641 0.00325 176 17 H 1S -0.00145 0.00836 0.00152 0.00529 -0.00196 177 2S 0.00245 0.00939 0.00325 0.00972 -0.00481 178 18 H 1S 0.00088 -0.00006 -0.00262 -0.00566 -0.01030 179 2S 0.00089 -0.00077 -0.01114 -0.01704 -0.00798 180 19 H 1S -0.00002 -0.00306 -0.00246 -0.00974 -0.00288 181 2S -0.00284 -0.01090 -0.00399 -0.01735 0.01296 182 20 H 1S -0.00001 -0.00306 -0.00289 0.01710 -0.00246 183 2S -0.00284 -0.01090 0.01298 0.03373 -0.00399 184 21 H 1S 0.00088 -0.00006 -0.01032 -0.00560 -0.00262 185 2S 0.00089 -0.00075 -0.00800 0.00026 -0.01115 186 22 H 1S 0.00147 0.00573 0.00413 -0.01030 0.00313 187 2S 0.00858 0.01584 0.00470 -0.01673 0.00106 188 23 H 1S 0.00147 0.00573 0.00313 0.01019 0.00413 189 2S 0.00858 0.01583 0.00107 0.00773 0.00470 51 52 53 54 55 51 2S 0.13906 52 7 H 1S 0.00024 0.22324 53 2S 0.00474 0.17383 0.16801 54 8 O 1S 0.01476 0.01030 0.00523 2.07617 55 2S -0.02984 -0.02484 -0.01381 -0.17852 0.50326 56 2PX 0.01396 -0.06008 -0.10766 -0.01192 0.02520 57 2PY 0.02131 -0.01622 -0.03910 0.03980 -0.07418 58 2PZ 0.07872 0.03284 0.08457 -0.00483 0.00409 59 3S -0.05967 -0.04232 -0.01278 -0.25025 0.60138 60 3PX -0.00491 -0.04934 -0.07995 -0.00830 0.01709 61 3PY 0.01041 -0.00920 -0.02318 0.02498 -0.04692 62 3PZ 0.05538 0.03363 0.07526 -0.00412 0.00396 63 4XX 0.00069 0.00641 0.00592 -0.01542 -0.00223 64 4YY 0.00183 -0.00047 -0.00329 -0.01261 -0.00825 65 4ZZ 0.00372 -0.00221 -0.00256 -0.01308 -0.00726 66 4XY 0.00316 0.00197 -0.00153 -0.00149 0.00330 67 4XZ 0.00183 0.00098 0.00005 -0.00386 0.00826 68 4YZ 0.00411 0.00007 0.00097 -0.00138 0.00283 69 9 O 1S -0.00168 0.01030 0.00523 0.00098 -0.00182 70 2S 0.00592 -0.02485 -0.01381 -0.00182 0.00426 71 2PX -0.04529 -0.06007 -0.10764 -0.00678 0.01314 72 2PY -0.04583 0.01622 0.03909 -0.01024 0.02662 73 2PZ -0.00175 0.03285 0.08460 -0.00701 0.01229 74 3S 0.00234 -0.04233 -0.01281 -0.01229 0.02537 75 3PX -0.02952 -0.04934 -0.07993 -0.00894 0.01959 76 3PY -0.03206 0.00919 0.02316 -0.00419 0.01139 77 3PZ 0.00108 0.03364 0.07529 -0.00791 0.01507 78 4XX 0.00043 0.00641 0.00592 0.00029 -0.00037 79 4YY 0.00214 -0.00046 -0.00329 0.00035 -0.00113 80 4ZZ -0.00118 -0.00220 -0.00256 -0.00011 0.00041 81 4XY 0.00029 -0.00197 0.00153 0.00085 -0.00205 82 4XZ -0.00121 0.00098 0.00005 0.00016 -0.00058 83 4YZ -0.00077 -0.00007 -0.00097 0.00062 -0.00139 84 10 C 1S -0.00095 -0.00099 -0.00074 0.00034 0.00025 85 2S -0.00234 0.00045 0.00025 -0.00021 -0.00066 86 2PX 0.04506 0.00893 0.03014 0.00091 -0.00069 87 2PY -0.01333 -0.00193 -0.00613 -0.00027 -0.00111 88 2PZ -0.01190 -0.00135 -0.01032 -0.00033 0.00168 89 3S 0.01743 0.00666 0.01058 -0.00424 0.01273 90 3PX 0.03322 0.00961 0.02846 0.00108 -0.00207 91 3PY -0.01744 -0.00133 -0.00407 0.00031 -0.00219 92 3PZ -0.01866 -0.00674 -0.01853 0.00230 -0.00608 93 4XX -0.00061 -0.00012 0.00017 0.00013 -0.00050 94 4YY -0.00045 -0.00009 -0.00015 0.00004 -0.00016 95 4ZZ 0.00125 -0.00067 -0.00148 -0.00003 0.00009 96 4XY 0.00248 -0.00028 -0.00111 -0.00032 0.00082 97 4XZ -0.00079 0.00013 0.00034 -0.00006 0.00002 98 4YZ 0.00035 0.00012 0.00039 0.00017 -0.00023 99 11 C 1S -0.00289 -0.00099 -0.00074 -0.00040 0.00128 100 2S 0.01155 0.00045 0.00025 0.00200 -0.00314 101 2PX -0.03416 0.00892 0.03011 0.00490 -0.01314 102 2PY -0.00319 0.00193 0.00612 -0.00056 0.00158 103 2PZ -0.00534 -0.00135 -0.01031 -0.00287 0.00447 104 3S 0.00974 0.00665 0.01055 0.00488 -0.01363 105 3PX -0.02115 0.00961 0.02844 0.00064 -0.00344 106 3PY -0.01616 0.00132 0.00406 -0.00020 -0.00080 107 3PZ -0.00040 -0.00674 -0.01851 -0.00270 0.00771 108 4XX 0.00070 -0.00012 0.00017 -0.00013 0.00054 109 4YY 0.00074 -0.00009 -0.00015 0.00023 -0.00026 110 4ZZ -0.00247 -0.00067 -0.00148 0.00055 -0.00102 111 4XY 0.00310 0.00028 0.00111 -0.00003 0.00016 112 4XZ 0.00160 0.00013 0.00034 -0.00001 -0.00007 113 4YZ 0.00007 -0.00012 -0.00039 0.00002 0.00012 114 12 C 1S 0.00742 0.00160 0.00238 -0.00086 0.00224 115 2S -0.01333 -0.00198 -0.00253 0.00349 -0.00651 116 2PX -0.04584 -0.01044 -0.02213 0.00873 -0.01884 117 2PY -0.01012 -0.00157 -0.00339 0.00063 -0.00084 118 2PZ 0.05280 0.00438 0.00789 -0.00200 0.00622 119 3S -0.03939 -0.01720 -0.02996 -0.00106 0.00912 120 3PX -0.04220 -0.00329 -0.00812 0.00057 -0.00307 121 3PY -0.01807 -0.00795 -0.01450 -0.00514 0.01310 122 3PZ 0.03070 0.01005 0.01802 -0.00590 0.01140 123 4XX -0.00136 0.00089 0.00148 -0.00014 0.00041 124 4YY -0.00082 -0.00014 0.00005 0.00030 -0.00063 125 4ZZ 0.00290 -0.00027 -0.00087 0.00013 -0.00025 126 4XY -0.00087 -0.00012 -0.00028 0.00009 -0.00031 127 4XZ -0.00164 0.00054 0.00200 -0.00014 0.00020 128 4YZ 0.00155 0.00019 0.00042 -0.00009 0.00021 129 13 C 1S 0.00063 -0.00161 -0.00380 0.00064 -0.00176 130 2S -0.00561 0.00346 0.00821 -0.00193 0.00366 131 2PX -0.00182 0.00432 0.01104 -0.00414 0.00772 132 2PY -0.00414 -0.00059 -0.00185 0.00136 -0.00301 133 2PZ -0.01448 0.00197 0.00602 0.00133 -0.00112 134 3S -0.01602 0.01715 0.03352 -0.00161 -0.00384 135 3PX 0.00306 0.00140 0.00441 -0.00119 -0.00055 136 3PY -0.00169 -0.00454 -0.00890 0.00393 -0.00852 137 3PZ 0.00290 0.00619 0.01146 0.00017 -0.00041 138 4XX -0.00285 -0.00076 -0.00152 0.00050 -0.00096 139 4YY 0.00052 0.00041 0.00085 -0.00002 0.00017 140 4ZZ 0.00287 0.00057 0.00091 -0.00035 0.00085 141 4XY 0.00005 -0.00003 -0.00005 0.00018 -0.00032 142 4XZ -0.00005 0.00036 0.00075 -0.00016 0.00024 143 4YZ 0.00052 -0.00021 -0.00040 0.00006 -0.00018 144 14 C 1S -0.00224 -0.00162 -0.00381 0.00002 0.00015 145 2S 0.00627 0.00346 0.00822 0.00064 -0.00146 146 2PX 0.00144 0.00433 0.01106 0.00034 -0.00140 147 2PY 0.00416 0.00059 0.00184 0.00026 -0.00007 148 2PZ 0.01261 0.00197 0.00603 -0.00049 0.00057 149 3S 0.02065 0.01717 0.03357 -0.00425 0.01043 150 3PX -0.00358 0.00140 0.00442 -0.00121 0.00320 151 3PY 0.00126 0.00453 0.00888 0.00173 -0.00463 152 3PZ 0.00845 0.00620 0.01147 -0.00038 0.00061 153 4XX 0.00240 -0.00076 -0.00152 -0.00011 0.00039 154 4YY -0.00078 0.00041 0.00085 0.00001 -0.00012 155 4ZZ -0.00158 0.00057 0.00091 0.00008 -0.00030 156 4XY -0.00002 0.00003 0.00005 0.00018 -0.00041 157 4XZ -0.00012 0.00036 0.00075 -0.00001 -0.00003 158 4YZ 0.00043 0.00021 0.00040 -0.00005 -0.00003 159 15 C 1S -0.00401 0.00160 0.00238 -0.00019 0.00003 160 2S 0.00650 -0.00198 -0.00252 -0.00114 0.00175 161 2PX 0.03688 -0.01044 -0.02212 -0.00169 0.00715 162 2PY -0.01930 0.00157 0.00338 0.00107 -0.00299 163 2PZ -0.04084 0.00438 0.00787 0.00057 -0.00535 164 3S 0.01274 -0.01722 -0.02999 0.00667 -0.01635 165 3PX 0.03699 -0.00329 -0.00809 -0.00086 0.00403 166 3PY -0.00147 0.00796 0.01451 -0.00316 0.00709 167 3PZ -0.03038 0.01005 0.01802 0.00068 -0.00510 168 4XX 0.00213 0.00089 0.00148 -0.00009 0.00031 169 4YY -0.00059 -0.00014 0.00005 -0.00007 0.00009 170 4ZZ -0.00141 -0.00027 -0.00087 -0.00017 0.00039 171 4XY -0.00002 0.00012 0.00028 -0.00011 0.00026 172 4XZ 0.00160 0.00054 0.00200 0.00009 -0.00036 173 4YZ 0.00009 -0.00019 -0.00042 0.00002 0.00004 174 16 H 1S 0.00528 0.00055 -0.00007 -0.00029 0.00087 175 2S 0.00971 -0.00087 -0.00137 -0.00071 0.00248 176 17 H 1S -0.01021 0.00055 -0.00008 0.00100 -0.00348 177 2S -0.01642 -0.00088 -0.00138 -0.00012 -0.00177 178 18 H 1S -0.00559 -0.00156 -0.00164 0.00148 -0.00291 179 2S 0.00027 0.00010 0.00146 -0.00442 0.00951 180 19 H 1S 0.01711 0.00166 0.00247 -0.00244 0.00415 181 2S 0.03372 0.00239 0.00286 -0.00141 0.00217 182 20 H 1S -0.00974 0.00167 0.00247 0.00075 -0.00153 183 2S -0.01735 0.00239 0.00286 0.00087 -0.00203 184 21 H 1S -0.00567 -0.00156 -0.00164 0.00048 -0.00140 185 2S -0.01706 0.00010 0.00145 0.00100 -0.00282 186 22 H 1S 0.01017 -0.00315 -0.00622 -0.00077 0.00248 187 2S 0.00770 -0.01203 -0.02295 -0.00185 0.00570 188 23 H 1S -0.01032 -0.00314 -0.00621 0.00273 -0.00508 189 2S -0.01674 -0.01202 -0.02294 0.00418 -0.00823 56 57 58 59 60 56 2PX 0.62838 57 2PY -0.02416 0.65655 58 2PZ -0.14126 -0.03802 0.73527 59 3S 0.05324 -0.21838 0.05358 0.77284 60 3PX 0.38924 -0.03302 -0.16003 0.03267 0.25207 61 3PY -0.03293 0.42302 -0.03393 -0.13845 -0.03030 62 3PZ -0.14649 -0.04277 0.48983 0.04008 -0.13868 63 4XX -0.01331 -0.00387 0.00314 -0.00367 -0.00773 64 4YY 0.00183 0.04034 -0.00212 -0.01809 -0.00009 65 4ZZ 0.00440 -0.00475 -0.00748 -0.00847 0.00339 66 4XY 0.02684 -0.00748 -0.00426 0.00511 0.01637 67 4XZ -0.00221 0.00148 -0.00753 0.00798 -0.00074 68 4YZ -0.00383 -0.00270 0.02912 0.00456 -0.00498 69 9 O 1S -0.00678 0.01024 -0.00700 -0.01230 -0.00894 70 2S 0.01313 -0.02663 0.01228 0.02538 0.01959 71 2PX -0.01232 0.00276 -0.00606 0.05119 -0.00795 72 2PY -0.00269 0.13340 -0.00472 0.05482 -0.00172 73 2PZ -0.00605 0.00483 0.00047 0.05304 0.00422 74 3S 0.05120 -0.05485 0.05293 0.07892 0.04292 75 3PX -0.00796 0.00177 0.00423 0.04291 -0.00549 76 3PY -0.00443 0.10353 -0.00860 0.02626 -0.00284 77 3PZ -0.00036 0.00119 0.01007 0.04409 0.00259 78 4XX -0.00264 -0.00298 -0.00164 -0.00096 -0.00128 79 4YY 0.00076 0.00222 0.00044 -0.00484 0.00003 80 4ZZ -0.00104 -0.00167 -0.00342 0.00053 -0.00051 81 4XY 0.00013 -0.00305 0.00019 -0.00296 0.00043 82 4XZ -0.00079 -0.00312 -0.00100 -0.00047 -0.00025 83 4YZ -0.00009 -0.00157 -0.00051 -0.00225 -0.00057 84 10 C 1S 0.00113 0.00055 -0.00240 -0.00485 0.00171 85 2S -0.00232 -0.00150 0.00416 0.00595 -0.00401 86 2PX -0.02199 -0.00692 0.03229 -0.01291 -0.02124 87 2PY 0.00000 0.00366 -0.00287 0.00739 -0.00010 88 2PZ 0.01267 0.00152 -0.01573 -0.00362 0.01618 89 3S -0.00875 0.00453 -0.00468 0.01454 -0.00552 90 3PX -0.01951 -0.00552 0.03478 -0.00490 -0.02066 91 3PY 0.00156 0.00350 0.00097 0.00039 0.00186 92 3PZ 0.01634 -0.00196 -0.01230 -0.00581 0.01443 93 4XX -0.00013 0.00004 -0.00022 -0.00068 0.00007 94 4YY 0.00062 -0.00048 -0.00039 -0.00061 0.00052 95 4ZZ 0.00003 0.00048 -0.00145 -0.00024 0.00008 96 4XY -0.00151 0.00011 0.00079 0.00105 -0.00101 97 4XZ -0.00016 -0.00004 0.00029 0.00055 -0.00023 98 4YZ 0.00106 0.00002 -0.00063 -0.00136 0.00104 99 11 C 1S -0.00145 0.00064 -0.00075 -0.00103 -0.00039 100 2S 0.01408 0.00136 -0.01553 -0.01031 0.01019 101 2PX 0.02667 -0.00380 -0.01284 -0.02308 0.01761 102 2PY -0.00201 -0.00521 0.00611 0.00009 -0.00162 103 2PZ -0.01632 0.00397 0.00090 0.02534 -0.01471 104 3S -0.02693 0.00626 0.05885 -0.01445 -0.02284 105 3PX 0.01020 -0.01011 0.00542 -0.00855 0.00576 106 3PY -0.00305 -0.00194 0.01075 -0.00021 -0.00220 107 3PZ 0.01110 0.00946 -0.04171 0.00972 0.01066 108 4XX -0.00269 0.00040 0.00202 0.00095 -0.00204 109 4YY 0.00052 0.00072 -0.00105 -0.00009 0.00013 110 4ZZ 0.00373 0.00118 -0.00490 -0.00206 0.00316 111 4XY -0.00198 -0.00006 0.00231 -0.00026 -0.00175 112 4XZ 0.00001 -0.00039 -0.00007 0.00072 -0.00043 113 4YZ 0.00045 -0.00013 -0.00004 -0.00075 0.00077 114 12 C 1S -0.01186 -0.00216 0.01175 0.00146 -0.00829 115 2S 0.02132 0.00271 -0.01621 -0.01678 0.01905 116 2PX 0.07647 0.00689 -0.06911 -0.05078 0.06639 117 2PY 0.01694 -0.00369 -0.02001 -0.00541 0.01538 118 2PZ -0.03522 -0.00323 0.04093 0.00305 -0.02834 119 3S 0.07261 0.03663 -0.12235 -0.01445 0.06257 120 3PX 0.05133 -0.01296 -0.04062 -0.01290 0.04292 121 3PY 0.03426 -0.00791 -0.05980 0.01029 0.02957 122 3PZ -0.04481 -0.02235 0.05634 0.02356 -0.03650 123 4XX -0.00489 -0.00060 0.00346 0.00010 -0.00300 124 4YY 0.00105 0.00025 0.00006 -0.00065 0.00057 125 4ZZ -0.00019 0.00007 0.00117 0.00050 -0.00051 126 4XY 0.00141 0.00008 -0.00060 -0.00094 0.00124 127 4XZ 0.00081 -0.00002 -0.00138 0.00106 0.00014 128 4YZ -0.00045 -0.00036 0.00047 -0.00041 -0.00028 129 13 C 1S 0.00403 0.00155 -0.00060 -0.00203 0.00294 130 2S -0.01288 0.00305 -0.00016 0.01350 -0.01177 131 2PX -0.01997 -0.00016 0.00692 0.03284 -0.02030 132 2PY 0.00289 0.00235 0.00119 -0.00842 0.00157 133 2PZ 0.00121 -0.00320 0.00937 -0.01485 0.00386 134 3S -0.02137 -0.04256 0.04308 0.01905 -0.02118 135 3PX -0.00144 -0.01661 0.01322 0.01656 -0.00603 136 3PY 0.01610 0.00366 -0.00755 -0.01505 0.01186 137 3PZ -0.02100 -0.00732 0.03869 -0.00408 -0.01549 138 4XX 0.00466 0.00041 -0.00284 -0.00305 0.00405 139 4YY -0.00196 0.00047 0.00139 0.00001 -0.00153 140 4ZZ -0.00403 0.00049 0.00259 0.00216 -0.00324 141 4XY 0.00041 0.00003 -0.00015 -0.00120 0.00049 142 4XZ -0.00147 -0.00040 0.00075 0.00098 -0.00119 143 4YZ 0.00063 0.00048 -0.00133 0.00017 0.00036 144 14 C 1S 0.00446 -0.00088 -0.00385 -0.00038 0.00405 145 2S -0.00829 -0.00102 0.00809 -0.00484 -0.00663 146 2PX -0.00959 0.00093 0.00853 -0.00351 -0.00789 147 2PY 0.00578 -0.00276 -0.00257 -0.00366 0.00665 148 2PZ -0.00505 0.00170 0.00624 0.00458 -0.00575 149 3S -0.04162 0.01332 0.03622 0.01265 -0.03330 150 3PX -0.00468 0.00929 0.00171 0.00274 -0.00319 151 3PY 0.00576 -0.00788 0.00515 -0.00556 0.00440 152 3PZ -0.00654 0.00618 0.00345 0.00331 -0.00569 153 4XX 0.00058 0.00000 -0.00092 0.00014 0.00048 154 4YY -0.00045 -0.00020 0.00033 0.00006 -0.00043 155 4ZZ -0.00017 -0.00044 0.00053 -0.00011 -0.00002 156 4XY 0.00040 -0.00005 0.00015 -0.00126 0.00041 157 4XZ -0.00074 0.00021 0.00043 0.00011 -0.00065 158 4YZ -0.00015 -0.00010 0.00048 0.00072 -0.00030 159 15 C 1S 0.00138 0.00004 -0.00020 0.00213 0.00124 160 2S -0.00859 0.00065 0.00559 0.00638 -0.00945 161 2PX -0.00722 0.00415 -0.00813 0.00236 -0.00686 162 2PY 0.00761 -0.00762 0.00586 -0.00661 0.00747 163 2PZ 0.00553 -0.00340 0.00567 0.01287 0.00099 164 3S 0.01205 -0.01211 -0.00820 -0.01708 0.00385 165 3PX -0.01226 0.00639 0.00382 0.00194 -0.01131 166 3PY -0.01432 -0.00170 0.01313 0.00792 -0.00920 167 3PZ 0.00721 -0.00694 0.01263 0.00883 0.00293 168 4XX -0.00067 0.00026 -0.00002 -0.00036 -0.00025 169 4YY -0.00003 -0.00072 0.00107 -0.00018 -0.00004 170 4ZZ 0.00016 0.00072 -0.00087 0.00073 0.00040 171 4XY -0.00121 0.00066 0.00055 0.00031 -0.00090 172 4XZ -0.00187 -0.00078 0.00320 -0.00037 -0.00189 173 4YZ 0.00076 -0.00013 -0.00079 -0.00033 0.00074 174 16 H 1S -0.00076 -0.00021 0.00065 -0.00106 0.00077 175 2S 0.00150 0.00290 -0.00918 -0.00194 0.00369 176 17 H 1S 0.00792 0.00322 -0.01465 0.00280 0.00389 177 2S 0.00152 -0.00434 0.00107 0.00882 -0.00123 178 18 H 1S 0.00808 0.00419 -0.00406 -0.00643 0.00602 179 2S -0.00301 -0.01901 0.00748 0.01511 -0.00296 180 19 H 1S -0.01492 0.00162 0.00400 0.01952 -0.01453 181 2S -0.02741 0.00405 0.02761 0.01452 -0.02440 182 20 H 1S 0.00108 -0.00119 -0.00063 -0.00568 0.00257 183 2S 0.00527 0.00152 -0.00529 -0.00447 0.00619 184 21 H 1S 0.00153 -0.00489 0.00587 -0.00321 0.00077 185 2S 0.01117 -0.00107 0.00046 -0.00367 0.00836 186 22 H 1S 0.00217 0.00012 -0.00373 0.00387 0.00166 187 2S 0.01266 0.00373 -0.02050 0.00790 0.01035 188 23 H 1S 0.02055 -0.00017 -0.01207 -0.02107 0.01921 189 2S 0.05011 -0.00078 -0.03542 -0.02807 0.04218 61 62 63 64 65 61 3PY 0.27436 62 3PZ -0.03237 0.33504 63 4XX -0.00194 0.00293 0.00095 64 4YY 0.02560 -0.00291 -0.00023 0.00288 65 4ZZ -0.00311 -0.00490 0.00003 -0.00016 0.00071 66 4XY -0.00555 -0.00483 -0.00039 -0.00028 0.00027 67 4XZ 0.00127 -0.00454 0.00008 -0.00001 0.00008 68 4YZ -0.00210 0.01868 0.00016 -0.00011 -0.00022 69 9 O 1S 0.00420 -0.00790 0.00029 0.00035 -0.00011 70 2S -0.01141 0.01507 -0.00037 -0.00113 0.00041 71 2PX 0.00447 -0.00036 -0.00263 0.00076 -0.00104 72 2PY 0.10353 -0.00112 0.00298 -0.00222 0.00167 73 2PZ 0.00869 0.01007 -0.00164 0.00043 -0.00342 74 3S -0.02628 0.04400 -0.00096 -0.00485 0.00053 75 3PX 0.00287 0.00260 -0.00128 0.00004 -0.00050 76 3PY 0.07783 -0.00404 0.00161 -0.00026 0.00097 77 3PZ 0.00410 0.01498 -0.00106 -0.00040 -0.00229 78 4XX -0.00161 -0.00106 0.00042 -0.00027 -0.00003 79 4YY 0.00026 -0.00040 -0.00027 0.00083 -0.00026 80 4ZZ -0.00097 -0.00228 -0.00003 -0.00026 0.00024 81 4XY -0.00232 0.00000 -0.00005 -0.00012 0.00001 82 4XZ -0.00190 -0.00056 0.00003 -0.00015 0.00007 83 4YZ -0.00135 -0.00007 0.00000 -0.00012 0.00006 84 10 C 1S -0.00120 -0.00279 0.00056 0.00027 0.00046 85 2S 0.00028 0.00376 -0.00029 -0.00029 -0.00017 86 2PX -0.01452 0.03613 -0.00166 -0.00077 0.00328 87 2PY 0.00542 -0.00412 -0.00010 -0.00043 -0.00101 88 2PZ 0.00369 -0.01665 0.00124 0.00086 -0.00151 89 3S 0.00488 0.00078 -0.00024 0.00045 -0.00025 90 3PX -0.01015 0.03511 -0.00165 -0.00083 0.00234 91 3PY 0.00349 -0.00229 0.00051 -0.00010 -0.00086 92 3PZ 0.00113 -0.01583 0.00096 0.00028 -0.00118 93 4XX 0.00005 -0.00019 -0.00001 0.00000 -0.00001 94 4YY -0.00050 -0.00024 0.00000 0.00000 0.00003 95 4ZZ 0.00032 -0.00109 0.00000 0.00004 0.00004 96 4XY 0.00031 0.00054 0.00000 0.00007 0.00001 97 4XZ 0.00013 0.00033 -0.00004 -0.00005 -0.00003 98 4YZ -0.00028 -0.00033 0.00002 0.00002 0.00005 99 11 C 1S 0.00000 -0.00081 0.00012 -0.00014 -0.00027 100 2S -0.00125 -0.00899 -0.00036 0.00039 0.00128 101 2PX -0.01021 -0.00597 0.00019 -0.00185 0.00068 102 2PY -0.00465 0.00456 0.00038 -0.00006 -0.00004 103 2PZ 0.01007 -0.00415 0.00001 0.00012 -0.00170 104 3S 0.00359 0.03954 0.00096 0.00036 -0.00041 105 3PX -0.01272 0.00877 -0.00025 -0.00165 0.00065 106 3PY -0.00190 0.00652 0.00032 -0.00017 -0.00041 107 3PZ 0.00951 -0.03163 -0.00011 0.00097 -0.00026 108 4XX 0.00038 0.00158 -0.00003 0.00001 -0.00001 109 4YY 0.00055 -0.00049 -0.00010 0.00006 0.00004 110 4ZZ 0.00072 -0.00412 0.00012 0.00005 -0.00003 111 4XY -0.00042 0.00240 -0.00014 0.00002 0.00017 112 4XZ -0.00019 0.00029 -0.00015 -0.00002 0.00011 113 4YZ -0.00010 -0.00005 0.00005 0.00006 -0.00002 114 12 C 1S -0.00122 0.00999 -0.00002 -0.00012 0.00018 115 2S -0.00007 -0.01249 0.00012 0.00102 0.00085 116 2PX 0.00042 -0.06015 0.00361 0.00006 -0.00105 117 2PY -0.00448 -0.01979 0.00142 -0.00088 0.00005 118 2PZ -0.00370 0.04050 -0.00196 0.00051 0.00179 119 3S 0.02156 -0.08925 -0.00039 0.00297 0.00103 120 3PX -0.01033 -0.03624 0.00204 -0.00123 -0.00104 121 3PY -0.00636 -0.04463 0.00030 -0.00072 0.00026 122 3PZ -0.01455 0.04904 -0.00149 -0.00117 0.00072 123 4XX -0.00033 0.00237 0.00029 -0.00013 -0.00015 124 4YY 0.00010 0.00022 -0.00011 0.00008 0.00000 125 4ZZ 0.00027 0.00048 -0.00001 -0.00001 -0.00001 126 4XY -0.00015 -0.00066 0.00009 -0.00002 -0.00003 127 4XZ -0.00035 -0.00036 -0.00026 -0.00006 0.00009 128 4YZ -0.00038 0.00077 -0.00004 0.00002 0.00010 129 13 C 1S 0.00148 -0.00117 0.00011 -0.00011 -0.00029 130 2S 0.00235 0.00057 -0.00083 -0.00040 -0.00036 131 2PX 0.00209 0.00403 -0.00175 -0.00053 -0.00021 132 2PY 0.00060 0.00125 0.00010 0.00023 -0.00014 133 2PZ -0.00347 0.00926 0.00099 0.00054 0.00100 134 3S -0.02862 0.03295 -0.00092 -0.00336 -0.00053 135 3PX -0.00979 0.00801 -0.00107 -0.00111 0.00004 136 3PY 0.00186 -0.00799 0.00032 0.00052 -0.00003 137 3PZ -0.00515 0.02938 0.00081 -0.00018 0.00022 138 4XX 0.00008 -0.00276 0.00026 0.00005 -0.00003 139 4YY 0.00027 0.00145 -0.00006 0.00004 0.00002 140 4ZZ 0.00050 0.00224 -0.00013 0.00001 0.00000 141 4XY -0.00005 -0.00003 0.00006 0.00000 0.00001 142 4XZ -0.00023 0.00070 -0.00008 -0.00002 0.00003 143 4YZ 0.00031 -0.00117 -0.00002 -0.00002 -0.00004 144 14 C 1S -0.00054 -0.00406 0.00023 0.00008 -0.00005 145 2S -0.00140 0.00893 -0.00036 0.00001 0.00035 146 2PX 0.00137 0.00970 -0.00052 -0.00017 0.00016 147 2PY -0.00180 -0.00196 0.00043 -0.00004 0.00031 148 2PZ 0.00081 0.00541 -0.00041 -0.00027 -0.00001 149 3S 0.00878 0.03588 -0.00100 0.00005 0.00059 150 3PX 0.00709 0.00268 -0.00015 0.00019 -0.00019 151 3PY -0.00599 0.00391 0.00019 -0.00057 0.00031 152 3PZ 0.00458 0.00404 -0.00023 0.00005 -0.00016 153 4XX -0.00011 -0.00081 0.00003 0.00004 0.00007 154 4YY -0.00023 0.00033 -0.00003 -0.00003 -0.00003 155 4ZZ -0.00010 0.00037 0.00003 -0.00004 -0.00006 156 4XY -0.00009 0.00027 0.00002 0.00001 0.00002 157 4XZ 0.00022 0.00050 -0.00003 -0.00002 0.00000 158 4YZ -0.00002 0.00030 -0.00004 -0.00005 -0.00005 159 15 C 1S 0.00053 -0.00087 0.00024 -0.00017 -0.00040 160 2S 0.00105 0.00633 -0.00066 -0.00029 0.00017 161 2PX -0.00005 -0.00493 -0.00022 0.00086 0.00180 162 2PY -0.00707 0.00344 0.00022 -0.00009 -0.00054 163 2PZ 0.00141 0.00113 -0.00014 -0.00120 -0.00166 164 3S -0.00925 -0.00688 -0.00102 -0.00025 0.00128 165 3PX 0.00302 0.00573 -0.00048 0.00062 0.00159 166 3PY -0.00092 0.01150 0.00015 -0.00008 -0.00068 167 3PZ -0.00238 0.00747 -0.00004 -0.00132 -0.00120 168 4XX 0.00006 0.00007 0.00006 0.00002 0.00004 169 4YY -0.00073 0.00081 0.00000 -0.00001 0.00001 170 4ZZ 0.00085 -0.00100 0.00007 0.00004 -0.00011 171 4XY 0.00058 0.00051 -0.00002 0.00003 -0.00003 172 4XZ -0.00088 0.00313 -0.00015 -0.00009 0.00015 173 4YZ -0.00014 -0.00068 0.00002 0.00002 -0.00001 174 16 H 1S -0.00022 0.00131 -0.00002 0.00003 -0.00007 175 2S 0.00168 -0.00507 -0.00014 0.00026 0.00029 176 17 H 1S 0.00348 -0.01204 -0.00013 -0.00035 -0.00020 177 2S -0.00082 -0.00266 0.00015 -0.00091 -0.00062 178 18 H 1S 0.00280 -0.00082 -0.00067 0.00099 0.00020 179 2S -0.01218 0.00936 -0.00086 -0.00059 0.00019 180 19 H 1S 0.00239 0.00247 -0.00118 -0.00057 -0.00054 181 2S 0.00419 0.02000 -0.00093 -0.00010 -0.00031 182 20 H 1S -0.00037 0.00011 0.00032 0.00012 0.00004 183 2S 0.00247 -0.00476 0.00059 0.00022 -0.00048 184 21 H 1S -0.00496 0.00480 -0.00019 -0.00005 0.00001 185 2S -0.00214 -0.00030 0.00000 -0.00007 -0.00017 186 22 H 1S -0.00063 -0.00386 0.00007 0.00014 0.00022 187 2S 0.00250 -0.01889 0.00020 0.00048 0.00009 188 23 H 1S -0.00158 -0.00951 0.00136 0.00023 0.00012 189 2S -0.00168 -0.03073 0.00184 0.00045 0.00006 66 67 68 69 70 66 4XY 0.00152 67 4XZ -0.00008 0.00048 68 4YZ 0.00006 -0.00026 0.00141 69 9 O 1S -0.00085 0.00016 -0.00062 2.07617 70 2S 0.00205 -0.00058 0.00139 -0.17852 0.50326 71 2PX -0.00013 -0.00079 0.00010 -0.01194 0.02523 72 2PY -0.00306 0.00312 -0.00158 -0.03979 0.07417 73 2PZ -0.00019 -0.00099 0.00051 -0.00484 0.00412 74 3S 0.00296 -0.00047 0.00225 -0.25025 0.60139 75 3PX -0.00043 -0.00025 0.00057 -0.00831 0.01710 76 3PY -0.00232 0.00190 -0.00135 -0.02498 0.04692 77 3PZ 0.00000 -0.00055 0.00007 -0.00413 0.00397 78 4XX 0.00005 0.00003 0.00000 -0.01542 -0.00223 79 4YY 0.00012 -0.00015 0.00012 -0.01261 -0.00824 80 4ZZ -0.00001 0.00007 -0.00006 -0.01308 -0.00727 81 4XY -0.00027 -0.00003 -0.00013 0.00149 -0.00330 82 4XZ 0.00003 0.00003 -0.00002 -0.00386 0.00825 83 4YZ -0.00012 0.00002 -0.00028 0.00138 -0.00283 84 10 C 1S 0.00007 -0.00002 -0.00015 -0.00040 0.00128 85 2S -0.00010 -0.00004 -0.00002 0.00200 -0.00313 86 2PX -0.00054 -0.00066 0.00029 0.00489 -0.01314 87 2PY -0.00006 0.00004 -0.00002 0.00056 -0.00158 88 2PZ 0.00052 0.00027 -0.00001 -0.00287 0.00446 89 3S 0.00012 0.00068 -0.00011 0.00490 -0.01365 90 3PX -0.00066 -0.00037 0.00029 0.00064 -0.00344 91 3PY -0.00007 -0.00040 0.00014 0.00020 0.00080 92 3PZ 0.00049 -0.00014 0.00003 -0.00270 0.00772 93 4XX -0.00002 -0.00001 -0.00001 -0.00013 0.00054 94 4YY 0.00002 -0.00002 -0.00004 0.00023 -0.00026 95 4ZZ 0.00003 0.00002 0.00000 0.00055 -0.00102 96 4XY -0.00002 0.00011 0.00010 0.00003 -0.00016 97 4XZ 0.00000 0.00000 -0.00003 -0.00001 -0.00007 98 4YZ 0.00006 -0.00004 -0.00002 -0.00002 -0.00012 99 11 C 1S -0.00006 0.00015 0.00001 0.00034 0.00025 100 2S 0.00070 -0.00023 -0.00071 -0.00021 -0.00066 101 2PX 0.00058 -0.00269 -0.00168 0.00091 -0.00068 102 2PY -0.00022 -0.00004 0.00014 0.00027 0.00111 103 2PZ -0.00102 0.00095 0.00027 -0.00033 0.00168 104 3S -0.00093 -0.00099 0.00221 -0.00424 0.01273 105 3PX 0.00017 -0.00182 -0.00089 0.00108 -0.00207 106 3PY -0.00034 -0.00047 0.00028 -0.00031 0.00219 107 3PZ 0.00028 0.00109 -0.00113 0.00230 -0.00609 108 4XX -0.00013 0.00007 0.00008 0.00013 -0.00050 109 4YY 0.00002 0.00004 -0.00008 0.00004 -0.00016 110 4ZZ 0.00013 -0.00007 -0.00014 -0.00003 0.00009 111 4XY -0.00006 0.00003 0.00004 0.00032 -0.00082 112 4XZ 0.00002 0.00006 -0.00004 -0.00006 0.00002 113 4YZ 0.00005 0.00001 0.00002 -0.00017 0.00023 114 12 C 1S -0.00045 0.00021 0.00044 -0.00019 0.00003 115 2S 0.00109 -0.00075 -0.00075 -0.00114 0.00175 116 2PX 0.00311 -0.00244 -0.00161 -0.00169 0.00715 117 2PY 0.00056 -0.00031 0.00010 -0.00107 0.00299 118 2PZ -0.00081 0.00115 0.00113 0.00057 -0.00535 119 3S 0.00252 0.00002 -0.00450 0.00667 -0.01636 120 3PX 0.00224 -0.00175 -0.00101 -0.00086 0.00403 121 3PY 0.00113 0.00020 -0.00181 0.00316 -0.00709 122 3PZ -0.00149 0.00079 0.00153 0.00069 -0.00510 123 4XX -0.00021 -0.00005 0.00018 -0.00009 0.00031 124 4YY 0.00003 -0.00005 -0.00005 -0.00007 0.00009 125 4ZZ 0.00002 0.00008 0.00011 -0.00017 0.00039 126 4XY 0.00002 -0.00007 -0.00001 0.00011 -0.00025 127 4XZ -0.00002 -0.00009 -0.00018 0.00009 -0.00036 128 4YZ 0.00003 0.00001 0.00001 -0.00002 -0.00004 129 13 C 1S 0.00011 0.00009 0.00007 0.00001 0.00015 130 2S -0.00077 0.00010 -0.00040 0.00064 -0.00147 131 2PX -0.00099 0.00046 -0.00031 0.00034 -0.00140 132 2PY 0.00042 -0.00006 -0.00002 -0.00026 0.00007 133 2PZ 0.00011 -0.00004 0.00041 -0.00049 0.00058 134 3S -0.00078 -0.00109 0.00068 -0.00425 0.01043 135 3PX 0.00006 -0.00001 0.00032 -0.00121 0.00321 136 3PY 0.00081 -0.00009 -0.00006 -0.00172 0.00463 137 3PZ -0.00057 -0.00006 0.00144 -0.00038 0.00061 138 4XX 0.00018 -0.00012 -0.00002 -0.00011 0.00040 139 4YY -0.00007 0.00002 0.00000 0.00001 -0.00012 140 4ZZ -0.00016 0.00009 0.00006 0.00008 -0.00030 141 4XY 0.00002 -0.00001 0.00001 -0.00018 0.00041 142 4XZ -0.00005 0.00001 0.00000 -0.00001 -0.00003 143 4YZ 0.00002 -0.00001 -0.00003 0.00005 0.00003 144 14 C 1S 0.00014 -0.00001 0.00000 0.00064 -0.00176 145 2S -0.00018 -0.00003 0.00002 -0.00193 0.00366 146 2PX -0.00023 0.00002 -0.00014 -0.00414 0.00773 147 2PY 0.00004 -0.00011 0.00004 -0.00137 0.00301 148 2PZ -0.00008 -0.00004 0.00014 0.00133 -0.00112 149 3S -0.00158 0.00062 0.00032 -0.00161 -0.00383 150 3PX -0.00022 0.00009 -0.00014 -0.00120 -0.00054 151 3PY 0.00009 -0.00026 0.00002 -0.00393 0.00852 152 3PZ -0.00011 0.00007 -0.00001 0.00017 -0.00041 153 4XX 0.00005 0.00002 0.00005 0.00050 -0.00096 154 4YY -0.00003 -0.00001 -0.00004 -0.00002 0.00017 155 4ZZ -0.00003 -0.00001 -0.00002 -0.00035 0.00085 156 4XY 0.00003 -0.00002 0.00000 -0.00018 0.00032 157 4XZ -0.00003 0.00001 -0.00002 -0.00016 0.00024 158 4YZ -0.00001 -0.00001 -0.00001 -0.00006 0.00018 159 15 C 1S -0.00005 -0.00005 0.00001 -0.00086 0.00224 160 2S -0.00030 0.00014 0.00008 0.00349 -0.00651 161 2PX 0.00024 0.00062 0.00079 0.00873 -0.01884 162 2PY -0.00011 -0.00026 -0.00033 -0.00063 0.00084 163 2PZ -0.00041 -0.00041 -0.00059 -0.00200 0.00621 164 3S 0.00057 -0.00009 -0.00013 -0.00107 0.00914 165 3PX 0.00002 0.00076 0.00066 0.00057 -0.00307 166 3PY -0.00045 0.00008 0.00020 0.00515 -0.01312 167 3PZ -0.00031 -0.00043 -0.00039 -0.00590 0.01140 168 4XX 0.00001 0.00000 0.00005 -0.00014 0.00042 169 4YY -0.00003 -0.00001 0.00000 0.00030 -0.00063 170 4ZZ 0.00002 0.00001 0.00002 0.00013 -0.00025 171 4XY -0.00002 0.00003 0.00001 -0.00009 0.00031 172 4XZ -0.00009 -0.00002 0.00000 -0.00014 0.00020 173 4YZ 0.00003 0.00000 -0.00001 0.00009 -0.00021 174 16 H 1S 0.00013 0.00003 0.00011 0.00100 -0.00348 175 2S 0.00023 0.00029 -0.00011 -0.00012 -0.00177 176 17 H 1S 0.00006 -0.00037 -0.00071 -0.00029 0.00087 177 2S -0.00020 -0.00043 0.00005 -0.00071 0.00249 178 18 H 1S 0.00043 -0.00029 -0.00070 0.00048 -0.00140 179 2S 0.00007 0.00010 -0.00024 0.00100 -0.00282 180 19 H 1S -0.00069 0.00032 -0.00005 0.00075 -0.00153 181 2S -0.00094 0.00061 0.00100 0.00087 -0.00203 182 20 H 1S -0.00003 -0.00008 -0.00010 -0.00244 0.00415 183 2S 0.00012 -0.00015 -0.00020 -0.00140 0.00216 184 21 H 1S -0.00016 -0.00006 -0.00012 0.00148 -0.00291 185 2S -0.00006 -0.00017 -0.00046 -0.00443 0.00952 186 22 H 1S 0.00010 0.00007 0.00022 0.00273 -0.00508 187 2S 0.00051 0.00021 0.00011 0.00417 -0.00822 188 23 H 1S 0.00078 -0.00048 -0.00005 -0.00077 0.00248 189 2S 0.00202 -0.00064 -0.00039 -0.00186 0.00570 71 72 73 74 75 71 2PX 0.62836 72 2PY 0.02427 0.65645 73 2PZ -0.14123 0.03803 0.73537 74 3S 0.05333 0.21832 0.05364 0.77284 75 3PX 0.38924 0.03316 -0.15998 0.03273 0.25207 76 3PY 0.03305 0.42293 0.03397 0.13841 0.03041 77 3PZ -0.14645 0.04279 0.48994 0.04011 -0.13863 78 4XX -0.01332 0.00386 0.00315 -0.00367 -0.00774 79 4YY 0.00183 -0.04033 -0.00212 -0.01808 -0.00009 80 4ZZ 0.00441 0.00475 -0.00750 -0.00848 0.00339 81 4XY -0.02684 -0.00749 0.00425 -0.00512 -0.01636 82 4XZ -0.00223 -0.00148 -0.00754 0.00798 -0.00075 83 4YZ 0.00383 -0.00271 -0.02912 -0.00457 0.00498 84 10 C 1S -0.00145 -0.00064 -0.00076 -0.00103 -0.00039 85 2S 0.01408 -0.00135 -0.01553 -0.01030 0.01019 86 2PX 0.02667 0.00381 -0.01283 -0.02308 0.01761 87 2PY 0.00201 -0.00520 -0.00611 -0.00011 0.00162 88 2PZ -0.01632 -0.00397 0.00088 0.02535 -0.01471 89 3S -0.02697 -0.00633 0.05890 -0.01449 -0.02288 90 3PX 0.01021 0.01012 0.00543 -0.00855 0.00577 91 3PY 0.00306 -0.00192 -0.01075 0.00021 0.00220 92 3PZ 0.01113 -0.00941 -0.04176 0.00975 0.01068 93 4XX -0.00269 -0.00040 0.00201 0.00095 -0.00203 94 4YY 0.00052 -0.00072 -0.00105 -0.00009 0.00013 95 4ZZ 0.00372 -0.00118 -0.00490 -0.00206 0.00316 96 4XY 0.00198 -0.00006 -0.00230 0.00025 0.00174 97 4XZ 0.00001 0.00039 -0.00007 0.00072 -0.00043 98 4YZ -0.00046 -0.00013 0.00004 0.00075 -0.00077 99 11 C 1S 0.00112 -0.00055 -0.00240 -0.00485 0.00171 100 2S -0.00233 0.00149 0.00417 0.00594 -0.00401 101 2PX -0.02196 0.00690 0.03225 -0.01291 -0.02120 102 2PY 0.00000 0.00366 0.00287 -0.00738 0.00010 103 2PZ 0.01266 -0.00151 -0.01571 -0.00361 0.01616 104 3S -0.00868 -0.00447 -0.00474 0.01455 -0.00546 105 3PX -0.01948 0.00550 0.03474 -0.00491 -0.02063 106 3PY -0.00155 0.00350 -0.00099 -0.00038 -0.00184 107 3PZ 0.01630 0.00193 -0.01226 -0.00581 0.01439 108 4XX -0.00013 -0.00004 -0.00022 -0.00068 0.00007 109 4YY 0.00062 0.00048 -0.00039 -0.00061 0.00052 110 4ZZ 0.00002 -0.00048 -0.00145 -0.00024 0.00007 111 4XY 0.00151 0.00011 -0.00079 -0.00105 0.00101 112 4XZ -0.00016 0.00004 0.00029 0.00055 -0.00023 113 4YZ -0.00106 0.00002 0.00063 0.00136 -0.00104 114 12 C 1S 0.00138 -0.00004 -0.00020 0.00213 0.00123 115 2S -0.00857 -0.00064 0.00558 0.00639 -0.00944 116 2PX -0.00724 -0.00415 -0.00812 0.00239 -0.00688 117 2PY -0.00761 -0.00761 -0.00586 0.00661 -0.00747 118 2PZ 0.00553 0.00339 0.00566 0.01286 0.00100 119 3S 0.01203 0.01209 -0.00816 -0.01707 0.00384 120 3PX -0.01228 -0.00640 0.00382 0.00194 -0.01132 121 3PY 0.01427 -0.00172 -0.01309 -0.00793 0.00916 122 3PZ 0.00720 0.00691 0.01263 0.00880 0.00293 123 4XX -0.00067 -0.00026 -0.00002 -0.00036 -0.00025 124 4YY -0.00003 0.00072 0.00107 -0.00018 -0.00004 125 4ZZ 0.00016 -0.00072 -0.00087 0.00073 0.00040 126 4XY 0.00121 0.00066 -0.00055 -0.00031 0.00090 127 4XZ -0.00187 0.00078 0.00320 -0.00038 -0.00188 128 4YZ -0.00076 -0.00013 0.00079 0.00033 -0.00074 129 13 C 1S 0.00445 0.00088 -0.00385 -0.00038 0.00405 130 2S -0.00826 0.00102 0.00808 -0.00485 -0.00661 131 2PX -0.00958 -0.00093 0.00853 -0.00351 -0.00788 132 2PY -0.00576 -0.00276 0.00255 0.00364 -0.00663 133 2PZ -0.00505 -0.00171 0.00622 0.00458 -0.00575 134 3S -0.04157 -0.01335 0.03614 0.01262 -0.03325 135 3PX -0.00470 -0.00931 0.00170 0.00274 -0.00320 136 3PY -0.00574 -0.00787 -0.00518 0.00554 -0.00438 137 3PZ -0.00654 -0.00618 0.00343 0.00331 -0.00569 138 4XX 0.00057 0.00000 -0.00092 0.00014 0.00048 139 4YY -0.00045 0.00020 0.00033 0.00006 -0.00042 140 4ZZ -0.00016 0.00044 0.00053 -0.00011 -0.00002 141 4XY -0.00040 -0.00005 -0.00015 0.00126 -0.00041 142 4XZ -0.00074 -0.00021 0.00043 0.00011 -0.00065 143 4YZ 0.00015 -0.00010 -0.00048 -0.00072 0.00030 144 14 C 1S 0.00403 -0.00155 -0.00060 -0.00204 0.00295 145 2S -0.01289 -0.00305 -0.00016 0.01350 -0.01178 146 2PX -0.01999 0.00016 0.00691 0.03288 -0.02033 147 2PY -0.00290 0.00234 -0.00119 0.00844 -0.00157 148 2PZ 0.00121 0.00320 0.00939 -0.01486 0.00386 149 3S -0.02141 0.04255 0.04316 0.01907 -0.02121 150 3PX -0.00146 0.01662 0.01325 0.01660 -0.00605 151 3PY -0.01609 0.00364 0.00752 0.01505 -0.01186 152 3PZ -0.02102 0.00730 0.03874 -0.00409 -0.01550 153 4XX 0.00466 -0.00041 -0.00284 -0.00305 0.00405 154 4YY -0.00196 -0.00047 0.00139 0.00000 -0.00152 155 4ZZ -0.00403 -0.00049 0.00259 0.00217 -0.00324 156 4XY -0.00041 0.00003 0.00015 0.00120 -0.00049 157 4XZ -0.00147 0.00040 0.00075 0.00098 -0.00119 158 4YZ -0.00062 0.00047 0.00132 -0.00017 -0.00035 159 15 C 1S -0.01186 0.00215 0.01176 0.00146 -0.00829 160 2S 0.02132 -0.00271 -0.01621 -0.01679 0.01905 161 2PX 0.07646 -0.00687 -0.06909 -0.05078 0.06638 162 2PY -0.01692 -0.00370 0.01998 0.00541 -0.01536 163 2PZ -0.03520 0.00321 0.04092 0.00302 -0.02832 164 3S 0.07269 -0.03656 -0.12252 -0.01441 0.06264 165 3PX 0.05132 0.01298 -0.04057 -0.01290 0.04290 166 3PY -0.03427 -0.00798 0.05982 -0.01033 -0.02958 167 3PZ -0.04480 0.02234 0.05638 0.02355 -0.03649 168 4XX -0.00490 0.00060 0.00346 0.00010 -0.00300 169 4YY 0.00105 -0.00025 0.00007 -0.00065 0.00057 170 4ZZ -0.00019 -0.00007 0.00117 0.00050 -0.00050 171 4XY -0.00141 0.00008 0.00060 0.00094 -0.00124 172 4XZ 0.00080 0.00002 -0.00137 0.00106 0.00013 173 4YZ 0.00046 -0.00036 -0.00048 0.00041 0.00028 174 16 H 1S 0.00791 -0.00321 -0.01464 0.00281 0.00388 175 2S 0.00149 0.00433 0.00110 0.00882 -0.00126 176 17 H 1S -0.00077 0.00021 0.00065 -0.00106 0.00077 177 2S 0.00151 -0.00289 -0.00918 -0.00194 0.00369 178 18 H 1S 0.00153 0.00489 0.00587 -0.00321 0.00077 179 2S 0.01115 0.00105 0.00048 -0.00368 0.00835 180 19 H 1S 0.00108 0.00119 -0.00062 -0.00568 0.00258 181 2S 0.00527 -0.00150 -0.00528 -0.00447 0.00619 182 20 H 1S -0.01493 -0.00162 0.00399 0.01954 -0.01455 183 2S -0.02743 -0.00407 0.02762 0.01452 -0.02442 184 21 H 1S 0.00808 -0.00418 -0.00407 -0.00642 0.00603 185 2S -0.00298 0.01901 0.00748 0.01512 -0.00294 186 22 H 1S 0.02055 0.00018 -0.01206 -0.02108 0.01922 187 2S 0.05011 0.00080 -0.03540 -0.02806 0.04218 188 23 H 1S 0.00215 -0.00012 -0.00373 0.00388 0.00164 189 2S 0.01261 -0.00373 -0.02049 0.00792 0.01030 76 77 78 79 80 76 3PY 0.27430 77 3PZ 0.03240 0.33514 78 4XX 0.00194 0.00294 0.00095 79 4YY -0.02560 -0.00291 -0.00023 0.00288 80 4ZZ 0.00311 -0.00492 0.00003 -0.00016 0.00071 81 4XY -0.00556 0.00483 0.00039 0.00028 -0.00027 82 4XZ -0.00127 -0.00455 0.00008 -0.00001 0.00008 83 4YZ -0.00211 -0.01868 -0.00016 0.00012 0.00022 84 10 C 1S 0.00000 -0.00082 0.00012 -0.00014 -0.00027 85 2S 0.00126 -0.00899 -0.00036 0.00039 0.00128 86 2PX 0.01022 -0.00595 0.00019 -0.00186 0.00068 87 2PY -0.00464 -0.00456 -0.00038 0.00006 0.00004 88 2PZ -0.01007 -0.00417 0.00001 0.00012 -0.00170 89 3S -0.00364 0.03958 0.00096 0.00037 -0.00042 90 3PX 0.01272 0.00879 -0.00025 -0.00166 0.00065 91 3PY -0.00189 -0.00652 -0.00032 0.00017 0.00041 92 3PZ -0.00948 -0.03167 -0.00011 0.00097 -0.00026 93 4XX -0.00038 0.00158 -0.00003 0.00001 -0.00001 94 4YY -0.00055 -0.00049 -0.00010 0.00006 0.00004 95 4ZZ -0.00072 -0.00412 0.00012 0.00005 -0.00003 96 4XY -0.00042 -0.00240 0.00014 -0.00002 -0.00017 97 4XZ 0.00019 0.00029 -0.00015 -0.00002 0.00011 98 4YZ -0.00010 0.00005 -0.00005 -0.00006 0.00002 99 11 C 1S 0.00120 -0.00279 0.00056 0.00027 0.00046 100 2S -0.00028 0.00376 -0.00029 -0.00029 -0.00017 101 2PX 0.01450 0.03609 -0.00166 -0.00077 0.00328 102 2PY 0.00541 0.00412 0.00010 0.00043 0.00100 103 2PZ -0.00369 -0.01663 0.00124 0.00086 -0.00150 104 3S -0.00484 0.00074 -0.00024 0.00045 -0.00025 105 3PX 0.01013 0.03508 -0.00164 -0.00083 0.00234 106 3PY 0.00349 0.00227 -0.00051 0.00010 0.00086 107 3PZ -0.00114 -0.01580 0.00096 0.00028 -0.00118 108 4XX -0.00005 -0.00020 -0.00001 0.00000 -0.00001 109 4YY 0.00050 -0.00024 0.00000 0.00000 0.00003 110 4ZZ -0.00032 -0.00109 0.00000 0.00004 0.00004 111 4XY 0.00031 -0.00054 0.00000 -0.00007 -0.00001 112 4XZ -0.00013 0.00033 -0.00004 -0.00005 -0.00003 113 4YZ -0.00028 0.00033 -0.00002 -0.00002 -0.00005 114 12 C 1S -0.00053 -0.00087 0.00024 -0.00017 -0.00040 115 2S -0.00104 0.00632 -0.00066 -0.00029 0.00017 116 2PX 0.00005 -0.00492 -0.00022 0.00086 0.00180 117 2PY -0.00707 -0.00344 -0.00022 0.00009 0.00054 118 2PZ -0.00142 0.00113 -0.00014 -0.00120 -0.00166 119 3S 0.00924 -0.00685 -0.00102 -0.00025 0.00127 120 3PX -0.00303 0.00572 -0.00048 0.00062 0.00159 121 3PY -0.00092 -0.01147 -0.00015 0.00008 0.00068 122 3PZ 0.00236 0.00747 -0.00004 -0.00132 -0.00120 123 4XX -0.00006 0.00007 0.00006 0.00002 0.00004 124 4YY 0.00073 0.00081 0.00000 -0.00001 0.00001 125 4ZZ -0.00084 -0.00100 0.00007 0.00004 -0.00011 126 4XY 0.00058 -0.00051 0.00002 -0.00003 0.00003 127 4XZ 0.00088 0.00313 -0.00015 -0.00009 0.00015 128 4YZ -0.00014 0.00068 -0.00002 -0.00002 0.00001 129 13 C 1S 0.00054 -0.00406 0.00023 0.00008 -0.00005 130 2S 0.00140 0.00893 -0.00036 0.00001 0.00035 131 2PX -0.00138 0.00969 -0.00052 -0.00017 0.00016 132 2PY -0.00180 0.00195 -0.00043 0.00004 -0.00031 133 2PZ -0.00082 0.00539 -0.00041 -0.00027 -0.00001 134 3S -0.00880 0.03582 -0.00100 0.00005 0.00059 135 3PX -0.00710 0.00267 -0.00015 0.00019 -0.00019 136 3PY -0.00598 -0.00393 -0.00019 0.00057 -0.00031 137 3PZ -0.00458 0.00402 -0.00023 0.00005 -0.00016 138 4XX 0.00011 -0.00081 0.00003 0.00004 0.00007 139 4YY 0.00023 0.00033 -0.00003 -0.00003 -0.00003 140 4ZZ 0.00010 0.00037 0.00003 -0.00004 -0.00006 141 4XY -0.00009 -0.00027 -0.00002 -0.00001 -0.00002 142 4XZ -0.00022 0.00050 -0.00003 -0.00002 0.00000 143 4YZ -0.00002 -0.00030 0.00004 0.00005 0.00005 144 14 C 1S -0.00148 -0.00117 0.00011 -0.00010 -0.00029 145 2S -0.00235 0.00057 -0.00083 -0.00040 -0.00036 146 2PX -0.00209 0.00403 -0.00175 -0.00054 -0.00021 147 2PY 0.00060 -0.00126 -0.00010 -0.00023 0.00013 148 2PZ 0.00347 0.00928 0.00099 0.00054 0.00100 149 3S 0.02861 0.03302 -0.00092 -0.00337 -0.00053 150 3PX 0.00979 0.00803 -0.00107 -0.00111 0.00004 151 3PY 0.00185 0.00796 -0.00032 -0.00052 0.00003 152 3PZ 0.00514 0.02942 0.00081 -0.00018 0.00022 153 4XX -0.00008 -0.00276 0.00026 0.00005 -0.00003 154 4YY -0.00027 0.00145 -0.00006 0.00004 0.00002 155 4ZZ -0.00050 0.00224 -0.00013 0.00001 0.00000 156 4XY -0.00005 0.00003 -0.00006 0.00000 -0.00001 157 4XZ 0.00023 0.00070 -0.00008 -0.00002 0.00003 158 4YZ 0.00031 0.00117 0.00002 0.00002 0.00004 159 15 C 1S 0.00122 0.00999 -0.00002 -0.00012 0.00018 160 2S 0.00007 -0.01249 0.00012 0.00102 0.00085 161 2PX -0.00040 -0.06013 0.00361 0.00006 -0.00105 162 2PY -0.00449 0.01976 -0.00142 0.00088 -0.00005 163 2PZ 0.00369 0.04049 -0.00196 0.00052 0.00179 164 3S -0.02151 -0.08938 -0.00039 0.00297 0.00104 165 3PX 0.01034 -0.03620 0.00204 -0.00123 -0.00104 166 3PY -0.00640 0.04464 -0.00030 0.00073 -0.00026 167 3PZ 0.01454 0.04906 -0.00148 -0.00117 0.00072 168 4XX 0.00032 0.00237 0.00029 -0.00013 -0.00015 169 4YY -0.00010 0.00022 -0.00011 0.00008 0.00000 170 4ZZ -0.00027 0.00048 -0.00001 -0.00001 -0.00001 171 4XY -0.00015 0.00066 -0.00009 0.00002 0.00003 172 4XZ 0.00035 -0.00035 -0.00026 -0.00006 0.00009 173 4YZ -0.00038 -0.00077 0.00004 -0.00002 -0.00010 174 16 H 1S -0.00347 -0.01203 -0.00013 -0.00035 -0.00020 175 2S 0.00082 -0.00264 0.00015 -0.00091 -0.00062 176 17 H 1S 0.00022 0.00131 -0.00002 0.00003 -0.00007 177 2S -0.00168 -0.00507 -0.00014 0.00026 0.00029 178 18 H 1S 0.00495 0.00480 -0.00019 -0.00005 0.00001 179 2S 0.00213 -0.00029 0.00000 -0.00007 -0.00017 180 19 H 1S 0.00037 0.00011 0.00032 0.00012 0.00004 181 2S -0.00246 -0.00475 0.00059 0.00022 -0.00048 182 20 H 1S -0.00239 0.00246 -0.00118 -0.00057 -0.00054 183 2S -0.00420 0.02000 -0.00093 -0.00010 -0.00031 184 21 H 1S -0.00280 -0.00082 -0.00067 0.00099 0.00020 185 2S 0.01218 0.00936 -0.00086 -0.00059 0.00019 186 22 H 1S 0.00158 -0.00950 0.00136 0.00023 0.00012 187 2S 0.00170 -0.03071 0.00184 0.00045 0.00006 188 23 H 1S 0.00063 -0.00386 0.00007 0.00014 0.00022 189 2S -0.00250 -0.01888 0.00020 0.00048 0.00009 81 82 83 84 85 81 4XY 0.00152 82 4XZ 0.00008 0.00049 83 4YZ 0.00006 0.00026 0.00141 84 10 C 1S 0.00006 0.00015 -0.00001 2.05295 85 2S -0.00070 -0.00023 0.00071 -0.06159 0.32502 86 2PX -0.00058 -0.00269 0.00168 0.00049 -0.00181 87 2PY -0.00022 0.00004 0.00013 -0.00058 -0.00024 88 2PZ 0.00102 0.00095 -0.00027 -0.00130 -0.00659 89 3S 0.00093 -0.00099 -0.00221 -0.16162 0.24438 90 3PX -0.00017 -0.00182 0.00089 -0.00324 0.00816 91 3PY -0.00034 0.00047 0.00028 -0.00170 0.01285 92 3PZ -0.00028 0.00109 0.00114 -0.00709 0.02650 93 4XX 0.00013 0.00007 -0.00008 -0.01249 -0.01250 94 4YY -0.00002 0.00004 0.00008 -0.01692 -0.00306 95 4ZZ -0.00013 -0.00007 0.00014 -0.01742 -0.00226 96 4XY -0.00006 -0.00003 0.00004 -0.00128 0.00234 97 4XZ -0.00002 0.00006 0.00004 -0.00374 0.00797 98 4YZ 0.00005 -0.00001 0.00002 -0.00184 0.00294 99 11 C 1S -0.00007 -0.00002 0.00015 0.01692 -0.03234 100 2S 0.00010 -0.00004 0.00002 -0.03234 0.05432 101 2PX 0.00054 -0.00066 -0.00030 0.00400 -0.00266 102 2PY -0.00006 -0.00004 -0.00002 -0.07797 0.15976 103 2PZ -0.00052 0.00027 0.00002 -0.00214 0.00893 104 3S -0.00012 0.00068 0.00011 -0.00529 0.03378 105 3PX 0.00066 -0.00037 -0.00029 0.00217 -0.00460 106 3PY -0.00007 0.00041 0.00014 -0.01333 0.04230 107 3PZ -0.00049 -0.00014 -0.00003 0.00197 -0.01025 108 4XX 0.00002 -0.00001 0.00001 0.00236 -0.00503 109 4YY -0.00002 -0.00002 0.00004 -0.00668 0.01180 110 4ZZ -0.00003 0.00002 0.00000 0.00304 -0.00672 111 4XY -0.00002 -0.00011 0.00010 -0.00008 0.00011 112 4XZ 0.00000 0.00000 0.00003 0.00048 -0.00127 113 4YZ 0.00006 0.00004 -0.00002 -0.00018 -0.00044 114 12 C 1S 0.00005 -0.00005 -0.00001 -0.00342 0.00815 115 2S 0.00030 0.00014 -0.00008 0.00803 -0.01989 116 2PX -0.00024 0.00062 -0.00079 0.00172 -0.00479 117 2PY -0.00011 0.00026 -0.00033 0.01132 -0.02667 118 2PZ 0.00040 -0.00041 0.00059 0.00913 -0.02982 119 3S -0.00057 -0.00010 0.00013 0.00717 -0.01962 120 3PX -0.00002 0.00076 -0.00066 0.00302 -0.00421 121 3PY -0.00044 -0.00008 0.00020 0.00322 -0.00943 122 3PZ 0.00031 -0.00043 0.00039 0.00560 -0.01569 123 4XX -0.00001 0.00000 -0.00005 0.00026 -0.00046 124 4YY 0.00003 -0.00001 0.00000 -0.00184 0.00422 125 4ZZ -0.00002 0.00001 -0.00002 0.00090 -0.00201 126 4XY -0.00002 -0.00003 0.00001 -0.00023 0.00059 127 4XZ 0.00009 -0.00002 0.00000 0.00041 -0.00073 128 4YZ 0.00003 0.00000 -0.00001 -0.00132 0.00238 129 13 C 1S -0.00014 -0.00001 0.00000 -0.00255 0.00488 130 2S 0.00018 -0.00003 -0.00002 0.00450 -0.00822 131 2PX 0.00023 0.00002 0.00014 0.00594 -0.00886 132 2PY 0.00004 0.00011 0.00004 0.00383 -0.00886 133 2PZ 0.00008 -0.00004 -0.00014 0.00447 -0.00850 134 3S 0.00158 0.00062 -0.00032 0.01239 -0.02380 135 3PX 0.00022 0.00010 0.00014 0.00426 -0.00667 136 3PY 0.00009 0.00026 0.00003 0.00323 -0.00793 137 3PZ 0.00011 0.00008 0.00001 0.00227 -0.00422 138 4XX -0.00005 0.00002 -0.00005 0.00011 -0.00014 139 4YY 0.00003 -0.00001 0.00004 -0.00015 0.00032 140 4ZZ 0.00003 -0.00001 0.00002 -0.00016 0.00008 141 4XY 0.00003 0.00002 0.00000 0.00017 -0.00068 142 4XZ 0.00003 0.00001 0.00002 0.00032 -0.00060 143 4YZ -0.00001 0.00001 -0.00001 0.00015 -0.00067 144 14 C 1S -0.00011 0.00009 -0.00007 -0.00305 0.00575 145 2S 0.00077 0.00010 0.00040 0.00636 -0.01554 146 2PX 0.00099 0.00046 0.00031 0.00777 -0.02085 147 2PY 0.00042 0.00006 -0.00002 0.00155 -0.00400 148 2PZ -0.00011 -0.00004 -0.00041 0.01196 -0.03063 149 3S 0.00078 -0.00109 -0.00068 0.00750 -0.01401 150 3PX -0.00006 -0.00001 -0.00032 0.00543 -0.01340 151 3PY 0.00081 0.00009 -0.00005 0.00352 -0.00822 152 3PZ 0.00057 -0.00006 -0.00145 0.00712 -0.01495 153 4XX -0.00018 -0.00012 0.00002 0.00035 -0.00105 154 4YY 0.00007 0.00002 0.00000 0.00060 -0.00149 155 4ZZ 0.00016 0.00009 -0.00006 -0.00191 0.00375 156 4XY 0.00002 0.00001 0.00001 0.00038 -0.00100 157 4XZ 0.00005 0.00001 0.00000 -0.00061 0.00129 158 4YZ 0.00002 0.00001 -0.00003 0.00035 -0.00111 159 15 C 1S 0.00045 0.00021 -0.00044 0.01798 -0.03645 160 2S -0.00109 -0.00075 0.00075 -0.03363 0.06376 161 2PX -0.00311 -0.00244 0.00161 -0.01865 0.04186 162 2PY 0.00056 0.00031 0.00010 0.03761 -0.07475 163 2PZ 0.00081 0.00115 -0.00113 -0.06769 0.14076 164 3S -0.00252 0.00002 0.00450 -0.01034 0.03863 165 3PX -0.00224 -0.00175 0.00101 -0.00025 0.00331 166 3PY 0.00114 -0.00020 -0.00181 0.01005 -0.02695 167 3PZ 0.00149 0.00079 -0.00153 -0.01403 0.03782 168 4XX 0.00021 -0.00005 -0.00018 0.00248 -0.00538 169 4YY -0.00003 -0.00005 0.00005 0.00155 -0.00326 170 4ZZ -0.00002 0.00008 -0.00011 -0.00420 0.00722 171 4XY 0.00002 0.00007 -0.00001 0.00156 -0.00308 172 4XZ 0.00002 -0.00009 0.00018 -0.00213 0.00392 173 4YZ 0.00003 -0.00001 0.00001 0.00421 -0.00841 174 16 H 1S -0.00006 -0.00037 0.00071 -0.06072 0.11399 175 2S 0.00020 -0.00043 -0.00005 -0.01370 0.02633 176 17 H 1S -0.00013 0.00003 -0.00011 0.01244 -0.02532 177 2S -0.00024 0.00029 0.00011 0.01478 -0.02492 178 18 H 1S 0.00016 -0.00006 0.00012 -0.00846 0.01861 179 2S 0.00006 -0.00017 0.00046 -0.01192 0.02565 180 19 H 1S 0.00003 -0.00008 0.00010 -0.00060 0.00042 181 2S -0.00012 -0.00015 0.00020 -0.00114 0.00020 182 20 H 1S 0.00069 0.00032 0.00005 -0.00783 0.01867 183 2S 0.00094 0.00061 -0.00100 -0.01119 0.02695 184 21 H 1S -0.00043 -0.00029 0.00070 0.01176 -0.02412 185 2S -0.00007 0.00010 0.00024 0.01270 -0.02431 186 22 H 1S -0.00079 -0.00048 0.00005 0.00180 -0.00304 187 2S -0.00202 -0.00064 0.00039 0.00193 -0.00332 188 23 H 1S -0.00010 0.00007 -0.00022 -0.00102 0.00115 189 2S -0.00051 0.00021 -0.00011 -0.00141 0.00204 86 87 88 89 90 86 2PX 0.36340 87 2PY -0.00152 0.41334 88 2PZ 0.02985 0.00095 0.39763 89 3S 0.00224 -0.01210 0.04594 0.24265 90 3PX 0.22331 -0.00820 -0.04472 -0.00219 0.15164 91 3PY -0.02257 0.13591 -0.00025 -0.00679 -0.01692 92 3PZ -0.04744 0.01028 0.12398 0.02019 -0.04904 93 4XX -0.00081 0.00324 0.00346 -0.00820 -0.00108 94 4YY -0.00075 -0.01254 0.00402 -0.00264 -0.00106 95 4ZZ 0.00578 0.01285 -0.00210 -0.00056 0.00318 96 4XY 0.00054 0.00143 0.00882 0.00482 -0.00137 97 4XZ -0.00169 0.00794 0.00537 0.00661 -0.00143 98 4YZ 0.00999 0.00053 0.01344 0.00579 0.00390 99 11 C 1S 0.00402 0.07797 -0.00209 -0.00529 0.00217 100 2S -0.00270 -0.15977 0.00884 0.03379 -0.00461 101 2PX 0.17640 0.00342 -0.08038 -0.05244 0.12757 102 2PY -0.00350 -0.31175 0.00698 0.13020 0.00997 103 2PZ -0.08042 -0.00716 0.05053 -0.01843 -0.05023 104 3S -0.05247 -0.13016 -0.01854 -0.00852 -0.02716 105 3PX 0.12758 -0.01001 -0.05019 -0.02714 0.09098 106 3PY -0.00837 -0.09266 0.00240 0.01996 -0.00032 107 3PZ -0.03833 -0.01938 0.05851 -0.00116 -0.03524 108 4XX 0.00160 0.00702 0.00057 -0.00381 0.00110 109 4YY 0.00003 -0.00554 -0.00113 0.01117 0.00074 110 4ZZ -0.00028 0.01087 -0.00003 -0.00814 -0.00085 111 4XY 0.01359 -0.00045 0.00026 0.00187 0.00852 112 4XZ 0.00060 0.00228 -0.00061 -0.00257 0.00082 113 4YZ 0.00002 0.00156 0.01298 0.00441 -0.00244 114 12 C 1S -0.00516 -0.01256 -0.00253 -0.00415 0.00123 115 2S 0.01445 0.03328 0.00780 -0.01475 0.00650 116 2PX -0.02583 0.00433 0.01379 0.00445 -0.03470 117 2PY 0.00556 0.03312 0.00495 -0.08302 -0.00041 118 2PZ 0.02079 0.03491 0.01228 0.03875 0.00004 119 3S 0.02336 0.02827 0.04656 -0.00586 -0.00008 120 3PX -0.02815 0.01662 0.01669 -0.01258 -0.02685 121 3PY 0.01002 -0.00441 0.00293 -0.02470 0.00115 122 3PZ 0.03675 0.02506 0.01450 0.02133 0.01877 123 4XX 0.00143 0.00176 -0.00015 -0.00229 0.00076 124 4YY -0.00004 -0.00965 -0.00141 0.00631 0.00053 125 4ZZ -0.00384 0.00313 0.00244 -0.00209 -0.00303 126 4XY 0.00218 -0.00171 -0.00157 0.00061 0.00109 127 4XZ 0.00834 0.00070 -0.00444 -0.00269 0.00654 128 4YZ -0.00040 -0.00741 -0.00053 0.00461 -0.00034 129 13 C 1S -0.00701 -0.00338 -0.00234 0.01249 -0.00588 130 2S 0.01813 0.00650 0.00174 -0.02236 0.01418 131 2PX 0.02339 0.01768 -0.00413 -0.06965 0.03361 132 2PY -0.00961 -0.01111 0.02804 -0.01783 -0.01179 133 2PZ 0.02134 0.01544 -0.00445 -0.03531 0.01573 134 3S 0.03196 0.02458 0.01170 -0.05642 0.02649 135 3PX 0.00825 0.02101 -0.00359 -0.03816 0.01489 136 3PY -0.02329 -0.00676 0.02893 -0.01492 -0.02086 137 3PZ 0.00671 0.00988 -0.00122 -0.01626 0.00657 138 4XX -0.00125 0.00142 0.00014 -0.00087 -0.00170 139 4YY 0.00210 -0.00189 -0.00001 0.00088 0.00174 140 4ZZ -0.00036 0.00085 -0.00041 0.00216 0.00007 141 4XY -0.00066 0.00031 0.00102 0.00154 -0.00141 142 4XZ 0.00105 0.00122 -0.00071 -0.00247 0.00138 143 4YZ 0.00010 -0.00100 0.00102 -0.00070 0.00015 144 14 C 1S -0.00984 0.00204 -0.00884 0.00498 -0.00820 145 2S 0.02420 -0.00662 0.02326 -0.00999 0.01797 146 2PX -0.00550 -0.00340 0.04204 0.01024 -0.01465 147 2PY 0.00747 0.00339 0.00449 0.01174 0.00638 148 2PZ 0.02621 -0.01198 0.03203 -0.03447 0.02450 149 3S 0.07522 0.00793 0.02502 0.01485 0.05353 150 3PX -0.00468 0.01097 0.04154 0.00859 -0.01246 151 3PY 0.02124 0.00358 0.01209 -0.00719 0.01460 152 3PZ 0.00469 -0.00311 0.02262 -0.00784 0.00631 153 4XX 0.00701 -0.00037 -0.00253 -0.00105 0.00469 154 4YY 0.00107 -0.00165 0.00323 -0.00246 0.00025 155 4ZZ -0.00888 0.00371 -0.00403 0.00364 -0.00503 156 4XY -0.00092 -0.00164 0.00299 0.00146 -0.00170 157 4XZ -0.00322 0.00165 -0.00342 0.00118 -0.00144 158 4YZ -0.00104 -0.00042 0.00227 -0.00088 -0.00045 159 15 C 1S 0.01663 -0.03642 0.07116 0.01277 -0.00592 160 2S -0.03501 0.07688 -0.14282 0.01321 0.00209 161 2PX 0.13627 0.02536 -0.13691 0.01364 0.09324 162 2PY 0.00578 -0.04831 0.14646 -0.08603 -0.01786 163 2PZ -0.17338 0.15375 -0.16936 0.06539 -0.07451 164 3S -0.01030 0.05256 -0.16315 -0.02936 0.01837 165 3PX 0.10266 0.00913 -0.06060 0.00061 0.06813 166 3PY -0.01646 -0.00382 0.06382 -0.01337 -0.01904 167 3PZ -0.09176 0.06937 -0.04826 0.00584 -0.04184 168 4XX 0.00890 -0.00235 0.00596 -0.00138 0.00479 169 4YY 0.00029 -0.01207 0.00176 -0.00532 0.00010 170 4ZZ -0.00639 0.00851 0.00443 0.00809 -0.00510 171 4XY -0.00408 0.00039 0.00526 -0.00240 -0.00298 172 4XZ 0.01036 0.00293 -0.00376 0.00250 0.00777 173 4YZ 0.00519 0.00336 0.00905 -0.00508 0.00133 174 16 H 1S 0.11467 0.13271 0.19844 0.11577 0.04013 175 2S 0.10653 0.11772 0.18452 0.05405 0.03441 176 17 H 1S -0.00577 0.04281 -0.02158 -0.06094 0.00055 177 2S -0.02260 0.08392 -0.04708 -0.06666 -0.00458 178 18 H 1S -0.00228 -0.03516 -0.00160 0.05301 0.00002 179 2S 0.00235 -0.06906 -0.01112 0.05813 0.00482 180 19 H 1S 0.00059 -0.00279 -0.00086 0.01454 0.00265 181 2S -0.00572 -0.00475 0.00528 0.02243 -0.00204 182 20 H 1S -0.02626 0.01469 -0.01847 0.02425 -0.01829 183 2S -0.07036 0.02200 -0.02827 0.02858 -0.04465 184 21 H 1S 0.00317 -0.03567 0.02585 -0.05312 -0.00106 185 2S -0.00519 -0.07156 0.04314 -0.04921 -0.00731 186 22 H 1S 0.03513 -0.00229 -0.01178 -0.01729 0.03145 187 2S 0.02804 0.00225 -0.00875 -0.01792 0.02116 188 23 H 1S -0.00865 0.00113 0.00058 0.02435 -0.01614 189 2S -0.03327 0.00638 0.01036 0.02282 -0.03613 91 92 93 94 95 91 3PY 0.05598 92 3PZ 0.01029 0.06052 93 4XX 0.00054 0.00025 0.00073 94 4YY -0.00293 0.00081 0.00010 0.00109 95 4ZZ 0.00274 -0.00107 0.00023 -0.00051 0.00107 96 4XY -0.00037 0.00252 -0.00014 -0.00010 0.00022 97 4XZ 0.00264 0.00247 -0.00008 -0.00031 0.00016 98 4YZ -0.00028 0.00193 0.00002 -0.00004 0.00009 99 11 C 1S 0.01333 0.00198 0.00236 -0.00668 0.00304 100 2S -0.04229 -0.01028 -0.00503 0.01180 -0.00672 101 2PX 0.00835 -0.03828 0.00159 0.00004 -0.00028 102 2PY -0.09269 0.01930 -0.00702 0.00554 -0.01087 103 2PZ -0.00248 0.05851 0.00056 -0.00112 -0.00006 104 3S -0.01996 -0.00119 -0.00381 0.01117 -0.00814 105 3PX 0.00031 -0.03522 0.00109 0.00074 -0.00084 106 3PY -0.01909 0.01038 -0.00168 0.00257 -0.00467 107 3PZ -0.01040 0.02965 0.00011 0.00073 0.00049 108 4XX 0.00168 0.00011 0.00030 -0.00042 0.00033 109 4YY -0.00257 0.00073 -0.00042 -0.00017 -0.00011 110 4ZZ 0.00467 0.00050 0.00033 -0.00011 0.00032 111 4XY -0.00161 -0.00276 -0.00008 -0.00011 0.00027 112 4XZ 0.00085 -0.00068 -0.00001 0.00015 0.00006 113 4YZ -0.00017 0.00293 0.00011 0.00006 -0.00004 114 12 C 1S -0.00435 0.00895 -0.00016 -0.00102 0.00004 115 2S 0.01404 -0.00690 0.00034 0.00208 -0.00017 116 2PX 0.00950 0.00893 0.00094 0.00249 -0.00180 117 2PY 0.04723 -0.00374 0.00029 0.00426 -0.00073 118 2PZ -0.01128 -0.04335 -0.00111 0.00238 0.00266 119 3S 0.01313 0.00605 0.00077 0.00178 0.00034 120 3PX 0.01743 0.01418 0.00136 0.00127 -0.00174 121 3PY 0.00856 -0.00181 0.00004 0.00120 0.00037 122 3PZ -0.00885 -0.02252 -0.00030 -0.00035 0.00244 123 4XX 0.00196 0.00045 0.00012 -0.00011 0.00001 124 4YY -0.00491 0.00001 -0.00018 -0.00005 -0.00023 125 4ZZ 0.00128 0.00089 0.00000 0.00017 0.00009 126 4XY -0.00023 -0.00110 -0.00007 0.00010 -0.00001 127 4XZ 0.00044 -0.00323 0.00005 0.00011 -0.00004 128 4YZ -0.00279 -0.00180 -0.00020 0.00035 -0.00029 129 13 C 1S -0.00317 -0.00123 -0.00038 -0.00018 0.00013 130 2S 0.00522 0.00108 0.00064 0.00035 -0.00028 131 2PX 0.01419 0.01598 0.00049 -0.00026 0.00024 132 2PY -0.00793 0.01681 -0.00010 0.00182 -0.00127 133 2PZ 0.02162 -0.00136 0.00080 -0.00075 0.00006 134 3S 0.02060 0.00192 0.00191 0.00215 -0.00218 135 3PX 0.01105 0.00912 0.00037 -0.00049 0.00050 136 3PY 0.00081 0.01718 -0.00003 0.00219 -0.00157 137 3PZ 0.01148 -0.00086 0.00042 -0.00025 -0.00027 138 4XX 0.00214 0.00058 0.00006 0.00001 -0.00004 139 4YY -0.00177 -0.00001 0.00000 -0.00009 0.00002 140 4ZZ -0.00069 -0.00135 -0.00008 0.00003 0.00008 141 4XY -0.00023 -0.00084 0.00004 -0.00007 0.00015 142 4XZ 0.00079 -0.00025 -0.00001 0.00005 0.00000 143 4YZ -0.00128 0.00051 0.00007 -0.00002 0.00008 144 14 C 1S 0.00493 -0.00282 -0.00098 0.00075 -0.00098 145 2S -0.00985 0.00389 0.00167 -0.00154 0.00151 146 2PX -0.01903 -0.00189 0.00169 -0.00304 0.00433 147 2PY 0.00544 -0.00908 0.00109 -0.00117 0.00113 148 2PZ -0.03376 0.01131 0.00327 -0.00264 0.00325 149 3S -0.01987 -0.01205 0.00211 -0.00428 0.00294 150 3PX -0.00465 0.00424 0.00127 -0.00170 0.00205 151 3PY 0.00667 -0.00406 0.00098 0.00023 -0.00019 152 3PZ -0.01511 0.00468 0.00182 -0.00134 0.00089 153 4XX -0.00163 -0.00118 -0.00005 -0.00020 0.00045 154 4YY -0.00015 0.00103 0.00005 0.00035 -0.00027 155 4ZZ 0.00307 -0.00062 -0.00008 -0.00006 -0.00024 156 4XY -0.00118 0.00004 0.00004 0.00010 0.00004 157 4XZ -0.00020 -0.00109 -0.00001 -0.00022 0.00019 158 4YZ -0.00139 0.00100 0.00012 0.00005 0.00001 159 15 C 1S -0.00757 0.00344 0.00163 0.00120 -0.00344 160 2S 0.01633 -0.02951 -0.00326 -0.00324 0.00626 161 2PX 0.00711 -0.04962 -0.00643 -0.00101 0.00536 162 2PY 0.00798 0.04736 0.00212 0.01299 -0.00852 163 2PZ 0.08464 -0.01065 -0.00395 -0.00339 -0.00384 164 3S 0.00735 -0.02739 -0.00338 -0.00262 0.00717 165 3PX -0.00812 -0.03049 -0.00277 -0.00162 0.00463 166 3PY 0.00366 0.01546 0.00138 0.00408 -0.00327 167 3PZ 0.04059 0.00379 0.00018 -0.00087 -0.00351 168 4XX -0.00224 -0.00013 0.00028 -0.00018 0.00016 169 4YY -0.00298 0.00079 -0.00007 0.00092 -0.00064 170 4ZZ 0.00382 0.00264 -0.00011 -0.00041 0.00009 171 4XY -0.00025 0.00203 0.00022 0.00008 -0.00007 172 4XZ 0.00015 -0.00296 -0.00008 -0.00025 0.00026 173 4YZ -0.00007 0.00156 0.00039 -0.00012 0.00036 174 16 H 1S 0.03894 0.05658 -0.00180 -0.00370 0.00495 175 2S 0.02731 0.04068 0.00105 -0.00320 0.00544 176 17 H 1S 0.02087 0.00389 0.00091 0.00187 0.00082 177 2S 0.03652 0.00403 0.00158 -0.00141 0.00206 178 18 H 1S -0.03213 0.00199 -0.00044 -0.00130 -0.00064 179 2S -0.04573 -0.00259 -0.00116 -0.00117 -0.00078 180 19 H 1S -0.01179 -0.00440 -0.00018 0.00010 0.00058 181 2S -0.01605 -0.00483 -0.00044 -0.00012 0.00103 182 20 H 1S 0.02400 -0.00800 -0.00105 0.00028 -0.00148 183 2S 0.03129 -0.00484 -0.00112 0.00047 -0.00273 184 21 H 1S -0.00119 0.01394 -0.00060 0.00793 -0.00349 185 2S -0.00799 0.01956 -0.00026 0.00859 -0.00615 186 22 H 1S -0.00173 0.00130 0.00027 -0.00011 0.00012 187 2S 0.00007 0.00605 -0.00046 -0.00014 0.00121 188 23 H 1S 0.00460 -0.00855 0.00034 -0.00027 0.00003 189 2S 0.00887 0.00296 0.00026 -0.00052 0.00047 96 97 98 99 100 96 4XY 0.00080 97 4XZ 0.00004 0.00070 98 4YZ 0.00037 0.00036 0.00133 99 11 C 1S 0.00007 0.00048 0.00017 2.05295 100 2S -0.00010 -0.00127 0.00045 -0.06159 0.32503 101 2PX -0.01358 0.00059 -0.00002 0.00049 -0.00181 102 2PY -0.00044 -0.00228 0.00158 0.00058 0.00025 103 2PZ -0.00026 -0.00061 -0.01298 -0.00130 -0.00659 104 3S -0.00187 -0.00257 -0.00440 -0.16161 0.24437 105 3PX -0.00851 0.00081 0.00244 -0.00325 0.00817 106 3PY -0.00160 -0.00085 -0.00016 0.00171 -0.01287 107 3PZ 0.00276 -0.00068 -0.00293 -0.00709 0.02650 108 4XX 0.00008 -0.00001 -0.00011 -0.01249 -0.01250 109 4YY 0.00011 0.00015 -0.00006 -0.01692 -0.00306 110 4ZZ -0.00027 0.00006 0.00004 -0.01742 -0.00227 111 4XY 0.00030 -0.00010 0.00051 0.00128 -0.00234 112 4XZ 0.00010 0.00002 -0.00022 -0.00374 0.00798 113 4YZ 0.00051 0.00022 0.00087 0.00184 -0.00294 114 12 C 1S -0.00036 -0.00025 -0.00202 0.01798 -0.03645 115 2S 0.00082 0.00047 0.00426 -0.03364 0.06376 116 2PX -0.00704 0.00157 0.00517 -0.01868 0.04192 117 2PY -0.00033 0.00064 0.00608 -0.03757 0.07466 118 2PZ 0.00783 0.00026 0.00550 -0.06771 0.14080 119 3S 0.00039 0.00107 0.00700 -0.01034 0.03864 120 3PX -0.00546 0.00189 0.00258 -0.00026 0.00332 121 3PY -0.00068 0.00029 0.00331 -0.01004 0.02693 122 3PZ 0.00502 0.00034 0.00233 -0.01403 0.03784 123 4XX -0.00034 0.00002 -0.00012 0.00248 -0.00537 124 4YY -0.00002 -0.00011 -0.00015 0.00155 -0.00327 125 4ZZ 0.00028 -0.00002 -0.00014 -0.00420 0.00722 126 4XY -0.00017 -0.00005 0.00021 -0.00156 0.00308 127 4XZ -0.00040 0.00006 0.00012 -0.00213 0.00392 128 4YZ 0.00014 -0.00005 0.00026 -0.00420 0.00840 129 13 C 1S 0.00024 -0.00007 0.00013 -0.00305 0.00575 130 2S -0.00063 0.00011 -0.00062 0.00636 -0.01554 131 2PX 0.00068 -0.00010 -0.00126 0.00777 -0.02085 132 2PY 0.00109 -0.00049 -0.00002 -0.00156 0.00403 133 2PZ -0.00085 0.00046 -0.00076 0.01196 -0.03063 134 3S -0.00313 0.00074 -0.00090 0.00750 -0.01400 135 3PX 0.00052 -0.00013 -0.00146 0.00543 -0.01340 136 3PY 0.00088 -0.00068 0.00001 -0.00353 0.00823 137 3PZ -0.00014 0.00023 -0.00076 0.00712 -0.01495 138 4XX -0.00036 0.00004 0.00012 0.00035 -0.00105 139 4YY 0.00003 0.00000 -0.00009 0.00060 -0.00149 140 4ZZ 0.00036 -0.00002 0.00009 -0.00191 0.00375 141 4XY -0.00005 0.00017 0.00022 -0.00038 0.00100 142 4XZ 0.00013 0.00000 0.00008 -0.00061 0.00129 143 4YZ -0.00005 0.00012 0.00017 -0.00035 0.00111 144 14 C 1S 0.00016 -0.00102 -0.00090 -0.00255 0.00488 145 2S -0.00019 0.00218 0.00192 0.00450 -0.00821 146 2PX -0.00107 0.00557 0.00336 0.00593 -0.00885 147 2PY -0.00139 0.00178 0.00224 -0.00383 0.00886 148 2PZ -0.00069 0.00450 0.00242 0.00447 -0.00849 149 3S 0.00065 0.00315 0.00360 0.01238 -0.02380 150 3PX -0.00010 0.00319 0.00271 0.00426 -0.00666 151 3PY -0.00123 0.00096 0.00219 -0.00323 0.00794 152 3PZ -0.00028 0.00235 0.00141 0.00227 -0.00422 153 4XX 0.00022 -0.00019 0.00001 0.00011 -0.00014 154 4YY -0.00008 -0.00009 -0.00004 -0.00015 0.00032 155 4ZZ -0.00024 0.00016 -0.00019 -0.00016 0.00008 156 4XY -0.00007 0.00014 0.00004 -0.00017 0.00068 157 4XZ -0.00017 0.00031 -0.00009 0.00032 -0.00060 158 4YZ -0.00005 0.00016 0.00002 -0.00015 0.00067 159 15 C 1S 0.00174 -0.00189 0.00475 -0.00342 0.00815 160 2S -0.00343 0.00380 -0.00878 0.00803 -0.01988 161 2PX 0.00469 -0.00863 -0.00518 0.00171 -0.00478 162 2PY -0.00068 -0.00418 -0.00228 -0.01132 0.02669 163 2PZ -0.00554 0.00360 -0.00841 0.00913 -0.02981 164 3S -0.00320 0.00087 -0.01073 0.00717 -0.01961 165 3PX 0.00401 -0.00450 -0.00186 0.00302 -0.00420 166 3PY -0.00027 -0.00020 -0.00055 -0.00322 0.00944 167 3PZ -0.00417 0.00251 -0.00324 0.00560 -0.01570 168 4XX 0.00023 -0.00015 0.00055 0.00026 -0.00046 169 4YY -0.00014 -0.00047 -0.00035 -0.00184 0.00422 170 4ZZ 0.00024 0.00039 0.00029 0.00091 -0.00201 171 4XY 0.00000 0.00021 -0.00002 0.00023 -0.00059 172 4XZ -0.00021 0.00031 0.00030 0.00041 -0.00073 173 4YZ 0.00020 0.00003 0.00041 0.00132 -0.00237 174 16 H 1S 0.00645 0.00807 0.01184 0.01244 -0.02532 175 2S 0.00613 0.00591 0.01138 0.01478 -0.02491 176 17 H 1S -0.00441 0.00000 -0.00763 -0.06072 0.11399 177 2S -0.00466 0.00042 -0.00811 -0.01370 0.02632 178 18 H 1S -0.00023 -0.00039 -0.00182 0.01176 -0.02412 179 2S 0.00036 -0.00097 -0.00228 0.01270 -0.02431 180 19 H 1S 0.00104 0.00002 0.00066 -0.00783 0.01868 181 2S 0.00296 0.00000 0.00108 -0.01119 0.02695 182 20 H 1S -0.00073 -0.00071 -0.00061 -0.00060 0.00042 183 2S -0.00153 -0.00032 -0.00189 -0.00113 0.00020 184 21 H 1S -0.00137 -0.00270 -0.00523 -0.00846 0.01861 185 2S -0.00141 -0.00334 -0.00306 -0.01192 0.02565 186 22 H 1S 0.00102 -0.00165 -0.00018 -0.00102 0.00114 187 2S 0.00241 -0.00261 -0.00062 -0.00141 0.00203 188 23 H 1S -0.00188 0.00066 0.00074 0.00181 -0.00305 189 2S -0.00177 0.00072 0.00086 0.00193 -0.00332 101 102 103 104 105 101 2PX 0.36339 102 2PY 0.00151 0.41335 103 2PZ 0.02987 -0.00094 0.39762 104 3S 0.00226 0.01207 0.04595 0.24261 105 3PX 0.22325 0.00820 -0.04473 -0.00219 0.15159 106 3PY 0.02257 0.13590 0.00026 0.00677 0.01691 107 3PZ -0.04743 -0.01025 0.12399 0.02021 -0.04903 108 4XX -0.00082 -0.00325 0.00346 -0.00820 -0.00108 109 4YY -0.00074 0.01254 0.00405 -0.00263 -0.00106 110 4ZZ 0.00577 -0.01285 -0.00213 -0.00057 0.00318 111 4XY -0.00054 0.00144 -0.00883 -0.00482 0.00137 112 4XZ -0.00169 -0.00795 0.00535 0.00661 -0.00143 113 4YZ -0.00999 0.00056 -0.01343 -0.00580 -0.00390 114 12 C 1S 0.01667 0.03638 0.07117 0.01277 -0.00591 115 2S -0.03508 -0.07680 -0.14285 0.01322 0.00207 116 2PX 0.13623 -0.02537 -0.13707 0.01369 0.09324 117 2PY -0.00575 -0.04813 -0.14636 0.08599 0.01789 118 2PZ -0.17350 -0.15362 -0.16944 0.06542 -0.07453 119 3S -0.01038 -0.05248 -0.16316 -0.02932 0.01834 120 3PX 0.10263 -0.00916 -0.06067 0.00062 0.06812 121 3PY 0.01650 -0.00373 -0.06379 0.01339 0.01907 122 3PZ -0.09180 -0.06931 -0.04829 0.00583 -0.04184 123 4XX 0.00891 0.00234 0.00596 -0.00138 0.00479 124 4YY 0.00029 0.01206 0.00178 -0.00533 0.00010 125 4ZZ -0.00640 -0.00851 0.00442 0.00809 -0.00511 126 4XY 0.00407 0.00040 -0.00527 0.00240 0.00298 127 4XZ 0.01035 -0.00293 -0.00377 0.00251 0.00777 128 4YZ -0.00519 0.00339 -0.00905 0.00506 -0.00133 129 13 C 1S -0.00983 -0.00203 -0.00884 0.00498 -0.00819 130 2S 0.02419 0.00660 0.02327 -0.01000 0.01796 131 2PX -0.00550 0.00338 0.04206 0.01023 -0.01467 132 2PY -0.00749 0.00339 -0.00452 -0.01175 -0.00638 133 2PZ 0.02622 0.01196 0.03202 -0.03449 0.02451 134 3S 0.07515 -0.00798 0.02502 0.01483 0.05347 135 3PX -0.00470 -0.01099 0.04154 0.00860 -0.01248 136 3PY -0.02124 0.00360 -0.01211 0.00718 -0.01459 137 3PZ 0.00468 0.00309 0.02262 -0.00786 0.00630 138 4XX 0.00702 0.00037 -0.00253 -0.00105 0.00469 139 4YY 0.00106 0.00165 0.00324 -0.00246 0.00025 140 4ZZ -0.00889 -0.00371 -0.00403 0.00364 -0.00503 141 4XY 0.00092 -0.00163 -0.00299 -0.00146 0.00170 142 4XZ -0.00322 -0.00165 -0.00343 0.00118 -0.00145 143 4YZ 0.00105 -0.00042 -0.00226 0.00088 0.00046 144 14 C 1S -0.00700 0.00338 -0.00234 0.01248 -0.00587 145 2S 0.01810 -0.00651 0.00174 -0.02236 0.01417 146 2PX 0.02340 -0.01768 -0.00416 -0.06964 0.03362 147 2PY 0.00961 -0.01108 -0.02806 0.01789 0.01177 148 2PZ 0.02133 -0.01545 -0.00447 -0.03532 0.01573 149 3S 0.03192 -0.02459 0.01169 -0.05643 0.02648 150 3PX 0.00829 -0.02101 -0.00363 -0.03815 0.01491 151 3PY 0.02328 -0.00673 -0.02894 0.01495 0.02085 152 3PZ 0.00673 -0.00988 -0.00122 -0.01627 0.00659 153 4XX -0.00125 -0.00142 0.00014 -0.00087 -0.00170 154 4YY 0.00210 0.00189 -0.00001 0.00088 0.00174 155 4ZZ -0.00036 -0.00085 -0.00041 0.00216 0.00007 156 4XY 0.00066 0.00031 -0.00102 -0.00154 0.00141 157 4XZ 0.00105 -0.00122 -0.00071 -0.00247 0.00137 158 4YZ -0.00010 -0.00100 -0.00102 0.00070 -0.00015 159 15 C 1S -0.00516 0.01256 -0.00252 -0.00416 0.00124 160 2S 0.01443 -0.03328 0.00778 -0.01474 0.00648 161 2PX -0.02582 -0.00431 0.01378 0.00448 -0.03468 162 2PY -0.00555 0.03315 -0.00494 0.08298 0.00044 163 2PZ 0.02077 -0.03491 0.01226 0.03880 0.00001 164 3S 0.02332 -0.02830 0.04652 -0.00584 -0.00011 165 3PX -0.02813 -0.01660 0.01665 -0.01257 -0.02682 166 3PY -0.01004 -0.00438 -0.00293 0.02468 -0.00115 167 3PZ 0.03669 -0.02510 0.01450 0.02133 0.01872 168 4XX 0.00142 -0.00176 -0.00015 -0.00229 0.00075 169 4YY -0.00003 0.00966 -0.00141 0.00631 0.00054 170 4ZZ -0.00383 -0.00314 0.00244 -0.00209 -0.00303 171 4XY -0.00219 -0.00170 0.00157 -0.00061 -0.00110 172 4XZ 0.00834 -0.00070 -0.00444 -0.00269 0.00654 173 4YZ 0.00040 -0.00740 0.00052 -0.00460 0.00034 174 16 H 1S -0.00578 -0.04279 -0.02161 -0.06095 0.00056 175 2S -0.02260 -0.08388 -0.04713 -0.06666 -0.00456 176 17 H 1S 0.11468 -0.13285 0.19834 0.11577 0.04012 177 2S 0.10652 -0.11786 0.18444 0.05406 0.03439 178 18 H 1S 0.00319 0.03566 0.02588 -0.05311 -0.00106 179 2S -0.00515 0.07155 0.04319 -0.04920 -0.00729 180 19 H 1S -0.02626 -0.01467 -0.01848 0.02425 -0.01829 181 2S -0.07035 -0.02196 -0.02826 0.02858 -0.04464 182 20 H 1S 0.00060 0.00279 -0.00086 0.01454 0.00265 183 2S -0.00569 0.00476 0.00528 0.02243 -0.00203 184 21 H 1S -0.00225 0.03517 -0.00159 0.05301 0.00004 185 2S 0.00239 0.06906 -0.01110 0.05812 0.00485 186 22 H 1S -0.00864 -0.00113 0.00058 0.02436 -0.01614 187 2S -0.03323 -0.00638 0.01035 0.02284 -0.03609 188 23 H 1S 0.03515 0.00229 -0.01179 -0.01729 0.03147 189 2S 0.02809 -0.00223 -0.00877 -0.01791 0.02120 106 107 108 109 110 106 3PY 0.05597 107 3PZ -0.01028 0.06051 108 4XX -0.00054 0.00025 0.00073 109 4YY 0.00293 0.00081 0.00010 0.00109 110 4ZZ -0.00273 -0.00107 0.00023 -0.00051 0.00107 111 4XY -0.00036 -0.00252 0.00014 0.00010 -0.00022 112 4XZ -0.00264 0.00247 -0.00008 -0.00031 0.00015 113 4YZ -0.00027 -0.00193 -0.00002 0.00004 -0.00009 114 12 C 1S 0.00757 0.00345 0.00163 0.00121 -0.00344 115 2S -0.01632 -0.02952 -0.00326 -0.00325 0.00627 116 2PX -0.00712 -0.04968 -0.00644 -0.00102 0.00538 117 2PY 0.00806 -0.04735 -0.00212 -0.01298 0.00852 118 2PZ -0.08461 -0.01069 -0.00394 -0.00341 -0.00383 119 3S -0.00735 -0.02741 -0.00337 -0.00263 0.00718 120 3PX 0.00811 -0.03051 -0.00278 -0.00163 0.00464 121 3PY 0.00370 -0.01548 -0.00138 -0.00407 0.00327 122 3PZ -0.04058 0.00377 0.00018 -0.00088 -0.00351 123 4XX 0.00224 -0.00014 0.00028 -0.00018 0.00016 124 4YY 0.00298 0.00080 -0.00007 0.00092 -0.00064 125 4ZZ -0.00382 0.00264 -0.00011 -0.00041 0.00009 126 4XY -0.00025 -0.00203 -0.00022 -0.00008 0.00007 127 4XZ -0.00015 -0.00296 -0.00008 -0.00025 0.00026 128 4YZ -0.00006 -0.00156 -0.00039 0.00012 -0.00036 129 13 C 1S -0.00493 -0.00282 -0.00098 0.00075 -0.00098 130 2S 0.00984 0.00390 0.00167 -0.00154 0.00150 131 2PX 0.01904 -0.00186 0.00169 -0.00303 0.00433 132 2PY 0.00540 0.00910 -0.00110 0.00117 -0.00113 133 2PZ 0.03375 0.01133 0.00327 -0.00264 0.00325 134 3S 0.01984 -0.01201 0.00211 -0.00428 0.00294 135 3PX 0.00465 0.00426 0.00127 -0.00170 0.00205 136 3PY 0.00666 0.00407 -0.00098 -0.00023 0.00019 137 3PZ 0.01510 0.00470 0.00182 -0.00134 0.00089 138 4XX 0.00163 -0.00118 -0.00005 -0.00020 0.00045 139 4YY 0.00015 0.00103 0.00005 0.00035 -0.00027 140 4ZZ -0.00307 -0.00062 -0.00008 -0.00006 -0.00024 141 4XY -0.00118 -0.00004 -0.00004 -0.00010 -0.00004 142 4XZ 0.00019 -0.00109 -0.00001 -0.00022 0.00019 143 4YZ -0.00139 -0.00100 -0.00012 -0.00005 -0.00001 144 14 C 1S 0.00317 -0.00123 -0.00038 -0.00018 0.00013 145 2S -0.00523 0.00108 0.00064 0.00035 -0.00028 146 2PX -0.01421 0.01596 0.00049 -0.00026 0.00024 147 2PY -0.00789 -0.01684 0.00010 -0.00182 0.00127 148 2PZ -0.02163 -0.00137 0.00080 -0.00075 0.00007 149 3S -0.02062 0.00192 0.00192 0.00215 -0.00218 150 3PX -0.01106 0.00909 0.00037 -0.00049 0.00051 151 3PY 0.00083 -0.01718 0.00003 -0.00219 0.00157 152 3PZ -0.01148 -0.00086 0.00042 -0.00025 -0.00027 153 4XX -0.00214 0.00057 0.00006 0.00001 -0.00004 154 4YY 0.00177 -0.00001 0.00000 -0.00009 0.00002 155 4ZZ 0.00069 -0.00135 -0.00008 0.00003 0.00008 156 4XY -0.00023 0.00084 -0.00004 0.00007 -0.00015 157 4XZ -0.00079 -0.00025 -0.00001 0.00005 0.00000 158 4YZ -0.00128 -0.00051 -0.00007 0.00002 -0.00008 159 15 C 1S 0.00434 0.00895 -0.00016 -0.00103 0.00004 160 2S -0.01404 -0.00691 0.00034 0.00209 -0.00018 161 2PX -0.00947 0.00893 0.00095 0.00249 -0.00181 162 2PY 0.04722 0.00379 -0.00029 -0.00427 0.00074 163 2PZ 0.01132 -0.04333 -0.00112 0.00239 0.00265 164 3S -0.01313 0.00603 0.00077 0.00178 0.00033 165 3PX -0.01740 0.01416 0.00137 0.00127 -0.00175 166 3PY 0.00855 0.00184 -0.00004 -0.00121 -0.00037 167 3PZ 0.00884 -0.02249 -0.00031 -0.00035 0.00244 168 4XX -0.00197 0.00045 0.00012 -0.00011 0.00001 169 4YY 0.00491 0.00000 -0.00018 -0.00005 -0.00023 170 4ZZ -0.00129 0.00089 0.00000 0.00017 0.00010 171 4XY -0.00023 0.00111 0.00007 -0.00010 0.00001 172 4XZ -0.00044 -0.00323 0.00005 0.00011 -0.00004 173 4YZ -0.00278 0.00180 0.00020 -0.00035 0.00029 174 16 H 1S -0.02087 0.00387 0.00091 0.00186 0.00083 175 2S -0.03651 0.00400 0.00158 -0.00142 0.00207 176 17 H 1S -0.03899 0.05655 -0.00180 -0.00368 0.00494 177 2S -0.02734 0.04067 0.00104 -0.00319 0.00543 178 18 H 1S 0.00118 0.01395 -0.00060 0.00793 -0.00349 179 2S 0.00799 0.01956 -0.00026 0.00859 -0.00615 180 19 H 1S -0.02399 -0.00801 -0.00105 0.00028 -0.00148 181 2S -0.03127 -0.00485 -0.00112 0.00046 -0.00273 182 20 H 1S 0.01179 -0.00440 -0.00018 0.00010 0.00058 183 2S 0.01606 -0.00482 -0.00044 -0.00011 0.00103 184 21 H 1S 0.03213 0.00200 -0.00044 -0.00130 -0.00064 185 2S 0.04574 -0.00257 -0.00116 -0.00118 -0.00077 186 22 H 1S -0.00459 -0.00856 0.00035 -0.00027 0.00003 187 2S -0.00885 0.00294 0.00026 -0.00052 0.00047 188 23 H 1S 0.00173 0.00129 0.00027 -0.00011 0.00013 189 2S -0.00005 0.00602 -0.00046 -0.00014 0.00121 111 112 113 114 115 111 4XY 0.00080 112 4XZ -0.00004 0.00070 113 4YZ 0.00037 -0.00036 0.00133 114 12 C 1S -0.00174 -0.00189 -0.00475 2.05517 115 2S 0.00344 0.00380 0.00877 -0.05943 0.32317 116 2PX -0.00468 -0.00862 0.00518 -0.00083 -0.00631 117 2PY -0.00069 0.00418 -0.00230 0.00258 0.00129 118 2PZ 0.00554 0.00361 0.00840 -0.00440 0.01066 119 3S 0.00320 0.00088 0.01072 -0.20446 0.29255 120 3PX -0.00401 -0.00450 0.00186 -0.00418 0.00218 121 3PY -0.00028 0.00020 -0.00055 -0.00975 -0.00723 122 3PZ 0.00417 0.00251 0.00324 0.00873 -0.01518 123 4XX -0.00023 -0.00015 -0.00055 -0.01219 -0.01140 124 4YY 0.00014 -0.00047 0.00035 -0.01817 0.00144 125 4ZZ -0.00024 0.00039 -0.00029 -0.01332 -0.00799 126 4XY 0.00000 -0.00021 -0.00001 0.00134 -0.00304 127 4XZ 0.00021 0.00031 -0.00030 -0.00254 0.00564 128 4YZ 0.00020 -0.00003 0.00041 -0.00138 0.00310 129 13 C 1S -0.00015 -0.00102 0.00091 0.01250 -0.02354 130 2S 0.00019 0.00218 -0.00193 -0.02433 0.03980 131 2PX 0.00107 0.00557 -0.00337 -0.05305 0.11361 132 2PY -0.00139 -0.00178 0.00224 0.02381 -0.05008 133 2PZ 0.00069 0.00449 -0.00243 -0.03922 0.07928 134 3S -0.00065 0.00315 -0.00360 0.00929 0.01814 135 3PX 0.00010 0.00319 -0.00271 -0.00931 0.03452 136 3PY -0.00123 -0.00096 0.00219 0.00488 -0.00855 137 3PZ 0.00027 0.00235 -0.00141 -0.00594 0.02439 138 4XX -0.00022 -0.00019 -0.00001 -0.00213 0.00319 139 4YY 0.00008 -0.00009 0.00004 0.00069 -0.00219 140 4ZZ 0.00024 0.00016 0.00019 -0.00060 0.00058 141 4XY -0.00007 -0.00014 0.00004 0.00338 -0.00623 142 4XZ 0.00017 0.00031 0.00009 -0.00443 0.00882 143 4YZ -0.00005 -0.00016 0.00002 0.00256 -0.00459 144 14 C 1S -0.00024 -0.00007 -0.00013 -0.00187 0.00452 145 2S 0.00063 0.00011 0.00062 0.00486 -0.00924 146 2PX -0.00068 -0.00010 0.00126 0.00268 -0.01217 147 2PY 0.00109 0.00049 -0.00002 -0.00986 0.02595 148 2PZ 0.00084 0.00046 0.00076 0.00285 -0.00839 149 3S 0.00313 0.00074 0.00090 -0.00389 -0.01094 150 3PX -0.00052 -0.00013 0.00146 -0.00100 -0.00566 151 3PY 0.00088 0.00068 0.00000 -0.00654 0.02138 152 3PZ 0.00014 0.00024 0.00076 -0.00050 -0.00556 153 4XX 0.00036 0.00004 -0.00012 0.00020 -0.00051 154 4YY -0.00003 0.00000 0.00009 -0.00053 0.00086 155 4ZZ -0.00036 -0.00002 -0.00009 -0.00032 0.00078 156 4XY -0.00005 -0.00017 0.00022 0.00129 -0.00291 157 4XZ -0.00013 0.00000 -0.00008 0.00019 -0.00072 158 4YZ -0.00005 -0.00012 0.00017 0.00090 -0.00179 159 15 C 1S 0.00036 -0.00025 0.00202 -0.00469 0.00636 160 2S -0.00082 0.00047 -0.00425 0.00636 -0.01996 161 2PX 0.00704 0.00157 -0.00516 0.00324 -0.00535 162 2PY -0.00033 -0.00064 0.00608 -0.01023 0.02833 163 2PZ -0.00783 0.00025 -0.00550 -0.00351 0.01000 164 3S -0.00039 0.00106 -0.00700 0.02939 -0.02951 165 3PX 0.00546 0.00189 -0.00257 0.00260 -0.00469 166 3PY -0.00068 -0.00029 0.00331 -0.01154 0.00745 167 3PZ -0.00502 0.00034 -0.00234 -0.00265 0.00940 168 4XX 0.00034 0.00002 0.00012 -0.00042 -0.00018 169 4YY 0.00002 -0.00011 0.00015 -0.00082 0.00050 170 4ZZ -0.00028 -0.00002 0.00014 -0.00045 -0.00023 171 4XY -0.00017 0.00005 0.00020 0.00010 -0.00026 172 4XZ 0.00040 0.00007 -0.00012 0.00001 0.00058 173 4YZ 0.00014 0.00005 0.00026 -0.00036 0.00054 174 16 H 1S 0.00441 0.00000 0.00763 -0.00731 0.01725 175 2S 0.00466 0.00043 0.00811 -0.01236 0.02532 176 17 H 1S -0.00646 0.00807 -0.01185 0.01297 -0.02822 177 2S -0.00614 0.00591 -0.01139 0.01894 -0.03426 178 18 H 1S 0.00137 -0.00270 0.00524 -0.05970 0.11309 179 2S 0.00141 -0.00334 0.00307 -0.01327 0.02695 180 19 H 1S 0.00073 -0.00071 0.00061 0.00832 -0.01859 181 2S 0.00153 -0.00032 0.00189 0.01288 -0.02369 182 20 H 1S -0.00104 0.00002 -0.00066 -0.00400 0.01064 183 2S -0.00296 -0.00001 -0.00108 -0.00548 0.01186 184 21 H 1S 0.00023 -0.00039 0.00182 -0.00246 0.00741 185 2S -0.00037 -0.00097 0.00228 -0.00333 0.01314 186 22 H 1S 0.00188 0.00066 -0.00074 -0.00204 0.00888 187 2S 0.00176 0.00072 -0.00086 -0.00284 0.00871 188 23 H 1S -0.00102 -0.00165 0.00018 0.00792 -0.02369 189 2S -0.00241 -0.00262 0.00062 0.01211 -0.03000 116 117 118 119 120 116 2PX 0.35996 117 2PY -0.01404 0.40871 118 2PZ 0.03381 0.02220 0.38741 119 3S 0.05712 0.00198 -0.00928 0.31791 120 3PX 0.18733 0.02395 -0.03752 0.03830 0.11481 121 3PY 0.02977 0.13855 0.00258 0.01287 0.02647 122 3PZ -0.04673 -0.00761 0.17825 -0.03448 -0.05049 123 4XX -0.00060 0.00678 -0.00934 -0.00907 0.00211 124 4YY 0.00402 -0.02139 -0.00296 0.00397 0.00050 125 4ZZ -0.00182 0.00894 0.00878 -0.00870 -0.00204 126 4XY 0.00845 0.00336 0.00299 -0.00149 0.00372 127 4XZ -0.00235 0.00557 -0.00253 0.00416 0.00028 128 4YZ 0.00335 -0.00094 0.01142 0.00281 -0.00021 129 13 C 1S 0.04269 -0.02957 0.03882 0.00126 0.00288 130 2S -0.08673 0.05429 -0.07984 0.01334 -0.01513 131 2PX -0.14647 0.10216 -0.15095 0.07879 -0.05757 132 2PY 0.09925 -0.03157 0.05996 -0.02988 0.04477 133 2PZ -0.13824 0.06942 -0.09243 0.08438 -0.04038 134 3S -0.08632 0.11303 -0.09936 -0.01829 -0.00016 135 3PX -0.08052 0.05045 -0.07007 0.01307 -0.03326 136 3PY 0.05491 0.00408 0.02523 0.00186 0.02703 137 3PZ -0.07522 0.03301 -0.03477 0.01829 -0.02578 138 4XX 0.00624 0.00425 -0.00682 0.00596 0.00534 139 4YY 0.00192 -0.01004 0.00169 -0.00174 -0.00024 140 4ZZ -0.00416 0.00135 0.01000 -0.00251 -0.00431 141 4XY 0.00484 0.00287 0.00612 -0.00432 0.00260 142 4XZ -0.00638 0.00589 -0.00119 0.00706 -0.00300 143 4YZ 0.00614 0.00225 0.00224 -0.00449 0.00275 144 14 C 1S -0.00289 0.00979 -0.00497 0.00067 -0.00076 145 2S 0.01168 -0.01892 0.01166 -0.00690 0.00471 146 2PX 0.01585 -0.00678 0.01117 0.01443 0.01781 147 2PY -0.02942 0.03480 -0.01198 0.02605 -0.01864 148 2PZ 0.00830 -0.00532 0.00899 -0.01325 0.00815 149 3S -0.01760 -0.08175 0.03867 -0.01257 -0.01990 150 3PX 0.01496 -0.00181 0.01230 0.01099 0.01336 151 3PY -0.01648 0.05323 -0.01642 0.01854 -0.00365 152 3PZ 0.00329 -0.00790 0.00943 -0.00910 0.00398 153 4XX -0.00289 -0.00128 0.00231 -0.00103 -0.00343 154 4YY 0.00020 0.00202 -0.00245 0.00051 0.00164 155 4ZZ 0.00141 0.00089 -0.00142 0.00065 0.00144 156 4XY 0.00461 -0.00394 0.00428 -0.00102 0.00231 157 4XZ 0.00102 -0.00055 0.00065 -0.00037 0.00103 158 4YZ 0.00474 -0.00234 0.00257 -0.00232 0.00202 159 15 C 1S 0.00325 0.01024 -0.00351 0.02940 0.00262 160 2S -0.00539 -0.02835 0.01001 -0.02953 -0.00472 161 2PX -0.09220 -0.02241 0.03275 -0.02399 -0.08134 162 2PY 0.02243 0.03697 -0.01930 0.03316 0.02648 163 2PZ 0.03273 0.01934 -0.06338 -0.01944 0.04052 164 3S -0.02406 -0.03315 -0.01940 -0.04427 -0.01875 165 3PX -0.08134 -0.02647 0.04054 -0.01869 -0.06716 166 3PY 0.01624 -0.00955 0.01711 0.00752 0.01349 167 3PZ 0.02857 0.01997 -0.05372 -0.00405 0.03564 168 4XX -0.00141 -0.00106 0.00171 -0.00027 -0.00180 169 4YY 0.00117 0.00130 -0.00176 0.00050 0.00098 170 4ZZ 0.00098 -0.00050 -0.00029 0.00045 0.00094 171 4XY 0.00047 -0.00065 0.00105 -0.00013 0.00097 172 4XZ -0.00119 0.00017 0.00081 0.00016 -0.00065 173 4YZ 0.00108 0.00065 0.00213 0.00203 0.00055 174 16 H 1S 0.00229 0.01457 0.03408 0.03849 0.00274 175 2S 0.00663 0.03003 0.07007 0.04647 0.00109 176 17 H 1S -0.01429 -0.00408 -0.04329 -0.05143 0.00239 177 2S -0.03410 0.00005 -0.09303 -0.05497 0.00048 178 18 H 1S 0.03701 -0.26253 -0.02401 0.11352 0.00301 179 2S 0.02514 -0.24075 -0.00316 0.03021 -0.00733 180 19 H 1S 0.01157 -0.00245 0.03482 -0.04269 -0.00429 181 2S 0.00279 -0.01111 0.08423 -0.04927 -0.02140 182 20 H 1S -0.00788 0.01044 -0.01463 0.01524 -0.00230 183 2S -0.00426 0.02107 -0.02893 0.01539 0.00671 184 21 H 1S 0.00511 0.00905 -0.00794 0.00618 0.00751 185 2S 0.01573 0.02519 -0.02843 0.01623 0.01714 186 22 H 1S -0.02410 0.00486 -0.00174 -0.00847 -0.02236 187 2S -0.03115 0.01348 -0.00253 -0.00443 -0.02867 188 23 H 1S 0.02677 -0.00442 0.00951 -0.00774 0.02682 189 2S 0.06964 -0.00604 0.00571 0.00112 0.04482 121 122 123 124 125 121 3PY 0.06071 122 3PZ -0.00952 0.10192 123 4XX 0.00270 -0.00364 0.00135 124 4YY -0.00646 -0.00112 -0.00047 0.00180 125 4ZZ 0.00220 0.00397 0.00016 -0.00075 0.00133 126 4XY 0.00225 -0.00024 0.00013 -0.00021 0.00018 127 4XZ 0.00184 -0.00075 0.00008 -0.00035 -0.00008 128 4YZ -0.00010 0.00411 -0.00041 0.00018 0.00003 129 13 C 1S -0.00513 0.00423 -0.00301 0.00152 -0.00045 130 2S 0.01522 -0.01546 0.00484 -0.00335 -0.00022 131 2PX 0.01089 -0.05667 -0.00690 -0.00295 0.00145 132 2PY -0.00975 0.02605 -0.00490 0.00942 -0.00199 133 2PZ 0.01904 -0.02849 0.00705 -0.00236 -0.01052 134 3S 0.02645 -0.02204 0.00736 -0.00710 0.00066 135 3PX 0.00303 -0.02351 -0.00270 -0.00232 0.00185 136 3PY -0.00012 0.00422 -0.00269 0.00355 -0.00038 137 3PZ 0.00352 -0.00627 0.00351 -0.00166 -0.00397 138 4XX 0.00288 -0.00521 0.00069 -0.00031 -0.00048 139 4YY -0.00372 0.00149 -0.00037 0.00085 -0.00031 140 4ZZ -0.00064 0.00519 -0.00047 -0.00037 0.00078 141 4XY 0.00259 0.00307 0.00041 -0.00026 0.00010 142 4XZ 0.00083 -0.00033 -0.00046 -0.00015 -0.00002 143 4YZ 0.00152 0.00026 -0.00011 -0.00014 0.00047 144 14 C 1S 0.00307 -0.00549 0.00047 -0.00143 0.00053 145 2S -0.00891 0.01078 -0.00101 0.00324 -0.00125 146 2PX 0.02387 0.02874 -0.00038 0.00080 -0.00175 147 2PY 0.01200 -0.01721 0.00288 -0.00805 0.00211 148 2PZ 0.00982 0.00670 -0.00090 0.00076 -0.00044 149 3S -0.03101 0.03878 -0.00246 0.00585 -0.00262 150 3PX 0.01264 0.01661 0.00012 -0.00013 -0.00058 151 3PY 0.01606 -0.01300 0.00216 -0.00551 0.00111 152 3PZ 0.00081 0.00640 -0.00046 0.00039 0.00007 153 4XX -0.00004 0.00098 -0.00006 -0.00011 0.00016 154 4YY 0.00048 -0.00048 0.00012 0.00008 -0.00010 155 4ZZ -0.00039 -0.00163 0.00012 -0.00024 0.00004 156 4XY -0.00007 0.00234 0.00016 0.00017 -0.00014 157 4XZ 0.00076 0.00093 -0.00002 0.00004 -0.00008 158 4YZ -0.00063 0.00069 -0.00025 0.00010 0.00028 159 15 C 1S 0.01155 -0.00265 -0.00042 -0.00082 -0.00045 160 2S -0.00748 0.00942 -0.00018 0.00050 -0.00023 161 2PX -0.01627 0.02858 -0.00141 0.00117 0.00098 162 2PY -0.00951 -0.01996 0.00105 -0.00130 0.00050 163 2PZ -0.01709 -0.05375 0.00171 -0.00176 -0.00029 164 3S -0.00754 -0.00401 -0.00027 0.00050 0.00044 165 3PX -0.01351 0.03567 -0.00180 0.00098 0.00094 166 3PY -0.01263 0.00606 0.00016 0.00015 0.00038 167 3PZ -0.00604 -0.03686 0.00125 -0.00129 -0.00036 168 4XX -0.00016 0.00125 0.00003 -0.00005 0.00008 169 4YY -0.00015 -0.00130 -0.00005 0.00034 -0.00016 170 4ZZ -0.00038 -0.00036 0.00008 -0.00016 0.00013 171 4XY -0.00051 0.00083 -0.00009 0.00010 0.00001 172 4XZ 0.00016 0.00155 0.00005 -0.00002 -0.00023 173 4YZ 0.00099 0.00193 -0.00002 -0.00012 0.00008 174 16 H 1S 0.00554 0.02945 -0.00002 -0.00252 0.00058 175 2S 0.01422 0.04530 -0.00089 -0.00366 0.00156 176 17 H 1S -0.00750 -0.02123 0.00322 -0.00541 0.00599 177 2S -0.00840 -0.03910 0.00475 -0.00514 0.00362 178 18 H 1S -0.08676 -0.01225 -0.00838 0.01634 -0.00970 179 2S -0.07560 0.00630 -0.00615 0.01547 -0.00749 180 19 H 1S -0.00251 0.01823 -0.00255 -0.00269 0.00791 181 2S -0.00953 0.04036 -0.00468 -0.00208 0.00849 182 20 H 1S -0.00398 -0.00945 0.00158 -0.00149 -0.00042 183 2S -0.00028 -0.02042 0.00254 -0.00246 -0.00047 184 21 H 1S -0.00884 -0.00742 0.00003 0.00078 -0.00025 185 2S -0.00177 -0.02123 0.00000 0.00151 -0.00121 186 22 H 1S -0.01111 -0.01170 -0.00044 -0.00103 0.00158 187 2S -0.00359 -0.01174 -0.00081 -0.00204 0.00284 188 23 H 1S 0.01401 0.00318 0.00908 -0.00247 -0.00321 189 2S 0.01815 -0.00990 0.00752 -0.00184 -0.00276 126 127 128 129 130 126 4XY 0.00048 127 4XZ 0.00000 0.00093 128 4YZ 0.00023 -0.00006 0.00070 129 13 C 1S 0.00269 -0.00424 0.00254 2.05115 130 2S -0.00520 0.00789 -0.00490 -0.05361 0.30652 131 2PX -0.00478 0.00514 -0.00639 0.00133 -0.00037 132 2PY -0.00388 -0.00539 -0.00199 0.00127 0.00120 133 2PZ -0.00544 0.00062 -0.00306 0.00062 0.00120 134 3S -0.00479 0.01018 -0.00601 -0.19023 0.28650 135 3PX -0.00237 0.00209 -0.00363 -0.00148 -0.00353 136 3PY -0.00166 -0.00317 -0.00064 -0.00041 -0.00368 137 3PZ -0.00262 -0.00004 -0.00135 0.00095 -0.00436 138 4XX 0.00024 0.00000 -0.00003 -0.01674 -0.00252 139 4YY -0.00021 -0.00028 -0.00005 -0.01539 -0.00534 140 4ZZ 0.00019 0.00016 0.00036 -0.01741 -0.00107 141 4XY 0.00020 -0.00005 0.00015 -0.00110 0.00207 142 4XZ -0.00020 0.00022 -0.00004 0.00077 -0.00193 143 4YZ 0.00025 0.00008 0.00003 -0.00087 0.00158 144 14 C 1S 0.00093 -0.00006 0.00064 0.01053 -0.02062 145 2S -0.00173 0.00013 -0.00122 -0.02062 0.03299 146 2PX -0.00065 0.00150 -0.00066 -0.00374 0.00829 147 2PY 0.00626 0.00190 0.00405 0.06331 -0.13056 148 2PZ -0.00062 0.00117 -0.00038 -0.00216 0.00450 149 3S -0.00246 0.00095 -0.00080 0.00746 0.01143 150 3PX -0.00023 0.00058 -0.00034 -0.00181 0.00683 151 3PY 0.00285 0.00257 0.00138 0.01267 -0.03970 152 3PZ -0.00043 0.00070 0.00007 -0.00170 0.00500 153 4XX 0.00021 -0.00011 0.00009 0.00223 -0.00518 154 4YY -0.00028 0.00025 -0.00020 -0.00706 0.01217 155 4ZZ 0.00016 -0.00001 0.00013 0.00202 -0.00493 156 4XY 0.00009 -0.00011 0.00019 -0.00025 0.00024 157 4XZ -0.00002 0.00009 0.00000 -0.00007 0.00026 158 4YZ 0.00011 0.00003 0.00008 -0.00015 0.00012 159 15 C 1S -0.00010 0.00001 0.00036 -0.00187 0.00486 160 2S 0.00026 0.00057 -0.00054 0.00452 -0.00924 161 2PX -0.00047 -0.00119 -0.00108 -0.00290 0.01170 162 2PY -0.00065 -0.00017 0.00065 -0.00978 0.01891 163 2PZ -0.00105 0.00080 -0.00213 -0.00497 0.01166 164 3S 0.00013 0.00016 -0.00203 0.00067 -0.00689 165 3PX -0.00096 -0.00065 -0.00055 -0.00077 0.00473 166 3PY -0.00051 -0.00016 0.00100 -0.00307 0.00891 167 3PZ -0.00083 0.00155 -0.00193 -0.00549 0.01076 168 4XX 0.00009 0.00005 0.00002 0.00047 -0.00101 169 4YY -0.00010 -0.00002 0.00012 -0.00143 0.00323 170 4ZZ -0.00001 -0.00023 -0.00008 0.00053 -0.00125 171 4XY -0.00021 -0.00008 -0.00006 -0.00093 0.00173 172 4XZ 0.00008 0.00048 0.00003 -0.00006 0.00013 173 4YZ -0.00006 -0.00003 -0.00021 -0.00064 0.00122 174 16 H 1S -0.00017 -0.00004 -0.00108 -0.00066 0.00088 175 2S 0.00008 0.00012 -0.00044 0.00020 -0.00143 176 17 H 1S -0.00051 0.00386 -0.00431 -0.00688 0.01532 177 2S -0.00147 0.00294 -0.00652 -0.00893 0.02093 178 18 H 1S -0.00294 -0.00195 0.00195 0.01151 -0.02257 179 2S -0.00221 -0.00327 0.00201 0.01434 -0.02535 180 19 H 1S 0.00211 0.00375 0.00097 -0.05206 0.10035 181 2S 0.00253 0.00083 0.00282 -0.00590 0.02011 182 20 H 1S 0.00087 -0.00004 0.00047 0.00779 -0.01968 183 2S 0.00078 -0.00028 0.00048 0.00888 -0.01988 184 21 H 1S -0.00060 -0.00018 0.00046 -0.00751 0.01490 185 2S -0.00074 -0.00014 0.00050 -0.00960 0.01944 186 22 H 1S 0.00091 -0.00023 0.00039 0.00852 -0.02103 187 2S 0.00120 -0.00120 0.00008 0.01135 -0.02444 188 23 H 1S 0.00111 0.00094 0.00127 -0.05153 0.10010 189 2S 0.00254 -0.00191 0.00142 -0.00653 0.02099 131 132 133 134 135 131 2PX 0.39666 132 2PY 0.00231 0.38323 133 2PZ -0.00648 0.00316 0.39949 134 3S 0.03194 0.00216 0.02232 0.32369 135 3PX 0.18779 0.00202 -0.00483 0.01636 0.09297 136 3PY 0.00914 0.17345 -0.00027 0.00063 0.00427 137 3PZ 0.00085 0.00158 0.17746 0.01081 0.00153 138 4XX -0.00968 -0.00854 0.01360 -0.00064 -0.00504 139 4YY 0.00102 0.01551 0.00045 -0.00522 0.00065 140 4ZZ 0.00427 -0.01054 -0.01669 -0.00056 0.00221 141 4XY -0.01297 -0.00022 0.00087 0.00178 -0.00630 142 4XZ 0.01517 0.00018 0.00314 -0.00069 0.00694 143 4YZ 0.00097 -0.00023 -0.01424 0.00149 0.00055 144 14 C 1S -0.00378 -0.06330 -0.00218 0.00746 -0.00181 145 2S 0.00837 0.13055 0.00453 0.01143 0.00686 146 2PX 0.00602 0.00135 0.00589 0.00863 -0.00929 147 2PY -0.00155 -0.31634 0.00006 -0.12497 0.00024 148 2PZ 0.00588 -0.00015 0.00474 0.00615 0.00196 149 3S 0.00870 0.12498 0.00620 -0.01704 0.00593 150 3PX -0.00928 -0.00032 0.00198 0.00592 -0.01047 151 3PY 0.01801 -0.14597 0.00872 -0.02502 0.00887 152 3PZ -0.00158 -0.00363 -0.00563 0.00727 -0.00134 153 4XX -0.00023 -0.00784 -0.00090 -0.00731 0.00033 154 4YY -0.00035 0.00836 0.00006 0.01379 -0.00054 155 4ZZ -0.00073 -0.00793 0.00003 -0.00396 -0.00035 156 4XY -0.01113 -0.00019 0.00059 0.00016 -0.00577 157 4XZ -0.00051 -0.00091 -0.00007 0.00043 -0.00070 158 4YZ 0.00061 -0.00022 -0.01138 0.00057 0.00027 159 15 C 1S 0.00268 0.00986 0.00286 -0.00390 -0.00100 160 2S -0.01218 -0.02594 -0.00840 -0.01094 -0.00567 161 2PX 0.01587 0.02943 0.00831 -0.01752 0.01496 162 2PY 0.00679 0.03478 0.00533 0.08171 0.00184 163 2PZ 0.01119 0.01199 0.00900 0.03867 0.01233 164 3S 0.01443 -0.02605 -0.01328 -0.01257 0.01099 165 3PX 0.01781 0.01865 0.00816 -0.01983 0.01334 166 3PY -0.02389 0.01200 -0.00981 0.03098 -0.01264 167 3PZ 0.02873 0.01718 0.00670 0.03873 0.01661 168 4XX -0.00038 -0.00288 -0.00090 -0.00246 0.00012 169 4YY 0.00081 0.00804 0.00076 0.00585 -0.00012 170 4ZZ -0.00175 -0.00211 -0.00044 -0.00262 -0.00058 171 4XY 0.00065 0.00627 0.00062 0.00247 0.00023 172 4XZ 0.00150 -0.00189 0.00116 0.00095 0.00058 173 4YZ 0.00066 0.00405 0.00038 0.00080 0.00034 174 16 H 1S 0.00228 0.00122 0.00113 0.00360 0.00132 175 2S -0.00432 0.00129 -0.00463 -0.00099 -0.00278 176 17 H 1S 0.02585 -0.01080 0.02147 0.03826 0.02539 177 2S 0.04973 -0.01661 0.04420 0.04553 0.03707 178 18 H 1S -0.02741 0.03145 -0.01828 -0.06953 -0.02406 179 2S -0.05564 0.05924 -0.03452 -0.06724 -0.03288 180 19 H 1S 0.02437 -0.08972 -0.25006 0.08369 0.01206 181 2S 0.02781 -0.07899 -0.23140 0.00273 0.01549 182 20 H 1S -0.00478 -0.02939 0.02208 -0.02395 -0.00125 183 2S -0.01571 -0.05578 0.03787 -0.01486 -0.00736 184 21 H 1S 0.00384 0.03613 0.00232 0.04961 0.00018 185 2S 0.01760 0.05990 0.01231 0.05420 0.00512 186 22 H 1S 0.02096 -0.02620 -0.01111 -0.03283 0.01852 187 2S 0.02962 -0.05048 -0.02455 -0.04052 0.02195 188 23 H 1S -0.23313 -0.08007 0.09901 0.08408 -0.11313 189 2S -0.21097 -0.06611 0.08883 0.00467 -0.10196 136 137 138 139 140 136 3PY 0.08647 137 3PZ -0.00038 0.08271 138 4XX -0.00320 0.00536 0.00153 139 4YY 0.00595 0.00045 -0.00038 0.00127 140 4ZZ -0.00452 -0.00690 -0.00058 -0.00033 0.00155 141 4XY -0.00085 0.00022 0.00036 -0.00020 -0.00014 142 4XZ 0.00062 0.00155 -0.00030 0.00004 0.00018 143 4YZ -0.00014 -0.00661 -0.00044 -0.00014 0.00057 144 14 C 1S -0.01266 -0.00170 0.00223 -0.00706 0.00202 145 2S 0.03968 0.00500 -0.00519 0.01217 -0.00493 146 2PX -0.01810 -0.00158 -0.00022 -0.00037 -0.00073 147 2PY -0.14595 0.00360 0.00784 -0.00836 0.00793 148 2PZ -0.00875 -0.00564 -0.00090 0.00006 0.00004 149 3S 0.02501 0.00729 -0.00731 0.01379 -0.00396 150 3PX -0.00891 -0.00133 0.00034 -0.00055 -0.00035 151 3PY -0.06562 0.00596 0.00388 -0.00456 0.00349 152 3PZ -0.00598 -0.00517 -0.00074 -0.00020 0.00062 153 4XX -0.00388 -0.00074 0.00007 -0.00014 0.00032 154 4YY 0.00456 -0.00020 -0.00014 -0.00008 -0.00021 155 4ZZ -0.00349 0.00062 0.00032 -0.00021 0.00015 156 4XY -0.00040 0.00005 0.00030 -0.00009 -0.00014 157 4XZ -0.00122 -0.00024 0.00001 -0.00009 0.00002 158 4YZ 0.00012 -0.00525 -0.00040 -0.00006 0.00049 159 15 C 1S 0.00654 -0.00050 0.00020 -0.00052 -0.00032 160 2S -0.02138 -0.00556 -0.00051 0.00086 0.00079 161 2PX 0.01650 0.00329 -0.00290 0.00021 0.00140 162 2PY 0.05321 0.00791 0.00128 -0.00202 -0.00089 163 2PZ 0.01643 0.00945 0.00230 -0.00244 -0.00142 164 3S -0.01853 -0.00912 -0.00104 0.00051 0.00066 165 3PX 0.00366 0.00398 -0.00343 0.00165 0.00144 166 3PY 0.01606 -0.00080 0.00004 -0.00048 0.00039 167 3PZ 0.01299 0.00640 0.00097 -0.00048 -0.00163 168 4XX -0.00215 -0.00046 -0.00006 0.00012 0.00012 169 4YY 0.00550 0.00039 -0.00011 0.00008 -0.00024 170 4ZZ -0.00111 0.00007 0.00016 -0.00010 0.00004 171 4XY 0.00285 0.00043 -0.00021 0.00028 -0.00016 172 4XZ -0.00257 0.00070 -0.00011 0.00025 -0.00001 173 4YZ 0.00139 -0.00007 -0.00009 0.00020 -0.00013 174 16 H 1S -0.00027 0.00003 -0.00007 -0.00009 0.00074 175 2S -0.00076 -0.00365 -0.00046 -0.00041 0.00170 176 17 H 1S -0.01219 0.01192 0.00078 0.00002 -0.00214 177 2S -0.01473 0.02298 0.00153 -0.00021 -0.00335 178 18 H 1S 0.00882 -0.01574 -0.00125 0.00663 -0.00219 179 2S 0.01661 -0.01997 -0.00309 0.00729 -0.00200 180 19 H 1S -0.04104 -0.11151 -0.00846 -0.00538 0.01400 181 2S -0.03524 -0.09960 -0.00909 -0.00363 0.01435 182 20 H 1S -0.01644 0.01654 0.00176 0.00198 -0.00106 183 2S -0.02244 0.02271 0.00410 -0.00145 -0.00102 184 21 H 1S 0.03677 0.00311 -0.00025 -0.00015 -0.00080 185 2S 0.04907 0.00670 0.00000 0.00024 -0.00220 186 22 H 1S -0.01113 -0.00304 -0.00127 0.00263 0.00140 187 2S -0.01664 -0.01157 -0.00072 -0.00057 0.00307 188 23 H 1S -0.04154 0.03868 0.01137 -0.00572 -0.00523 189 2S -0.03098 0.03307 0.01196 -0.00453 -0.00595 141 142 143 144 145 141 4XY 0.00088 142 4XZ -0.00052 0.00075 143 4YZ 0.00002 -0.00012 0.00093 144 14 C 1S 0.00024 -0.00007 0.00015 2.05115 145 2S -0.00023 0.00026 -0.00012 -0.05361 0.30652 146 2PX 0.01113 -0.00051 -0.00061 0.00133 -0.00037 147 2PY -0.00021 0.00091 -0.00023 -0.00127 -0.00120 148 2PZ -0.00059 -0.00006 0.01138 0.00062 0.00120 149 3S -0.00015 0.00043 -0.00056 -0.19024 0.28653 150 3PX 0.00577 -0.00070 -0.00027 -0.00149 -0.00353 151 3PY -0.00041 0.00122 0.00011 0.00041 0.00368 152 3PZ -0.00005 -0.00024 0.00525 0.00094 -0.00435 153 4XX -0.00030 0.00001 0.00040 -0.01674 -0.00252 154 4YY 0.00009 -0.00009 0.00006 -0.01539 -0.00534 155 4ZZ 0.00014 0.00002 -0.00049 -0.01741 -0.00107 156 4XY 0.00070 -0.00045 -0.00010 0.00110 -0.00207 157 4XZ 0.00045 -0.00004 0.00008 0.00077 -0.00193 158 4YZ -0.00010 -0.00008 0.00081 0.00087 -0.00158 159 15 C 1S -0.00129 0.00019 -0.00090 0.01250 -0.02433 160 2S 0.00291 -0.00071 0.00179 -0.02354 0.03980 161 2PX -0.00461 0.00101 -0.00474 0.04269 -0.08674 162 2PY -0.00393 0.00055 -0.00234 0.02953 -0.05422 163 2PZ -0.00429 0.00065 -0.00258 0.03884 -0.07988 164 3S 0.00102 -0.00037 0.00232 0.00125 0.01335 165 3PX -0.00231 0.00103 -0.00203 0.00287 -0.01512 166 3PY -0.00007 -0.00076 -0.00063 0.00512 -0.01520 167 3PZ -0.00234 0.00092 -0.00069 0.00424 -0.01548 168 4XX -0.00016 -0.00002 0.00025 -0.00301 0.00484 169 4YY -0.00017 0.00004 -0.00010 0.00152 -0.00336 170 4ZZ 0.00014 -0.00008 -0.00028 -0.00045 -0.00021 171 4XY 0.00009 0.00002 0.00011 -0.00268 0.00519 172 4XZ 0.00011 0.00009 -0.00003 -0.00425 0.00790 173 4YZ 0.00019 0.00000 0.00008 -0.00254 0.00489 174 16 H 1S 0.00095 0.00032 0.00056 -0.00688 0.01532 175 2S 0.00211 0.00053 0.00146 -0.00893 0.02093 176 17 H 1S -0.00057 -0.00086 -0.00056 -0.00066 0.00088 177 2S -0.00143 -0.00014 -0.00137 0.00020 -0.00144 178 18 H 1S -0.00399 -0.00081 -0.00280 -0.00751 0.01490 179 2S -0.00168 -0.00266 -0.00136 -0.00960 0.01944 180 19 H 1S -0.00040 -0.00148 0.01017 0.00779 -0.01967 181 2S -0.00121 -0.00022 0.00935 0.00888 -0.01987 182 20 H 1S 0.00105 0.00031 -0.00799 -0.05206 0.10035 183 2S 0.00161 -0.00010 -0.00790 -0.00589 0.02010 184 21 H 1S -0.00173 0.00023 -0.00101 0.01151 -0.02257 185 2S -0.00267 0.00082 -0.00140 0.01434 -0.02536 186 22 H 1S -0.00739 0.00125 0.00335 -0.05153 0.10010 187 2S -0.00693 0.00134 0.00364 -0.00653 0.02099 188 23 H 1S 0.00927 -0.00901 -0.00337 0.00853 -0.02103 189 2S 0.00842 -0.00807 -0.00346 0.01136 -0.02445 146 147 148 149 150 146 2PX 0.39666 147 2PY -0.00232 0.38323 148 2PZ -0.00649 -0.00316 0.39948 149 3S 0.03196 -0.00220 0.02233 0.32378 150 3PX 0.18778 -0.00202 -0.00483 0.01637 0.09297 151 3PY -0.00914 0.17347 0.00027 -0.00065 -0.00427 152 3PZ 0.00085 -0.00159 0.17746 0.01083 0.00154 153 4XX -0.00967 0.00854 0.01359 -0.00065 -0.00503 154 4YY 0.00100 -0.01551 0.00044 -0.00522 0.00064 155 4ZZ 0.00429 0.01054 -0.01668 -0.00056 0.00222 156 4XY 0.01297 -0.00024 -0.00088 -0.00178 0.00630 157 4XZ 0.01517 -0.00019 0.00316 -0.00069 0.00694 158 4YZ -0.00098 -0.00025 0.01424 -0.00149 -0.00056 159 15 C 1S -0.05305 -0.02377 -0.03923 0.00930 -0.00931 160 2S 0.11362 0.04998 0.07931 0.01814 0.03451 161 2PX -0.14653 -0.09913 -0.13832 -0.08633 -0.08056 162 2PY -0.10201 -0.03142 -0.06936 -0.11294 -0.05036 163 2PZ -0.15103 -0.05987 -0.09254 -0.09946 -0.07010 164 3S 0.07879 0.02980 0.08440 -0.01830 0.01305 165 3PX -0.05758 -0.04475 -0.04042 -0.00014 -0.03328 166 3PY -0.01084 -0.00971 -0.01903 -0.02641 -0.00300 167 3PZ -0.05668 -0.02600 -0.02853 -0.02207 -0.02350 168 4XX -0.00689 0.00490 0.00706 0.00736 -0.00270 169 4YY -0.00296 -0.00941 -0.00237 -0.00711 -0.00232 170 4ZZ 0.00146 0.00199 -0.01051 0.00066 0.00185 171 4XY 0.00478 -0.00389 0.00544 0.00478 0.00237 172 4XZ 0.00515 0.00538 0.00063 0.01019 0.00209 173 4YZ 0.00638 -0.00200 0.00306 0.00600 0.00362 174 16 H 1S 0.02585 0.01078 0.02148 0.03826 0.02539 175 2S 0.04973 0.01656 0.04421 0.04555 0.03707 176 17 H 1S 0.00228 -0.00122 0.00113 0.00359 0.00133 177 2S -0.00432 -0.00128 -0.00464 -0.00102 -0.00277 178 18 H 1S 0.00382 -0.03613 0.00230 0.04961 0.00015 179 2S 0.01757 -0.05992 0.01229 0.05421 0.00509 180 19 H 1S -0.00476 0.02939 0.02209 -0.02395 -0.00125 181 2S -0.01566 0.05577 0.03788 -0.01486 -0.00735 182 20 H 1S 0.02449 0.08976 -0.25004 0.08369 0.01211 183 2S 0.02791 0.07903 -0.23138 0.00271 0.01554 184 21 H 1S -0.02740 -0.03142 -0.01831 -0.06953 -0.02406 185 2S -0.05564 -0.05918 -0.03457 -0.06725 -0.03287 186 22 H 1S -0.23310 0.08019 0.09897 0.08407 -0.11312 187 2S -0.21096 0.06622 0.08880 0.00464 -0.10196 188 23 H 1S 0.02097 0.02619 -0.01110 -0.03284 0.01853 189 2S 0.02965 0.05047 -0.02456 -0.04056 0.02197 151 152 153 154 155 151 3PY 0.08648 152 3PZ 0.00037 0.08271 153 4XX 0.00320 0.00536 0.00153 154 4YY -0.00595 0.00045 -0.00038 0.00127 155 4ZZ 0.00452 -0.00689 -0.00058 -0.00033 0.00155 156 4XY -0.00086 -0.00023 -0.00036 0.00020 0.00014 157 4XZ -0.00062 0.00156 -0.00030 0.00004 0.00018 158 4YZ -0.00015 0.00661 0.00044 0.00014 -0.00057 159 15 C 1S -0.00487 -0.00594 -0.00213 0.00069 -0.00060 160 2S 0.00852 0.02439 0.00319 -0.00220 0.00058 161 2PX -0.05483 -0.07526 0.00623 0.00194 -0.00417 162 2PY 0.00415 -0.03298 -0.00424 0.01004 -0.00135 163 2PZ -0.02519 -0.03482 -0.00682 0.00170 0.01000 164 3S -0.00188 0.01827 0.00596 -0.00175 -0.00250 165 3PX -0.02701 -0.02580 0.00533 -0.00023 -0.00431 166 3PY -0.00011 -0.00351 -0.00288 0.00371 0.00064 167 3PZ -0.00422 -0.00628 -0.00521 0.00150 0.00519 168 4XX 0.00268 0.00352 0.00069 -0.00037 -0.00048 169 4YY -0.00354 -0.00166 -0.00031 0.00085 -0.00037 170 4ZZ 0.00038 -0.00397 -0.00048 -0.00031 0.00078 171 4XY -0.00166 0.00262 -0.00024 0.00021 -0.00019 172 4XZ 0.00316 -0.00003 0.00000 -0.00028 0.00015 173 4YZ -0.00065 0.00136 0.00003 0.00005 -0.00036 174 16 H 1S 0.01217 0.01192 0.00078 0.00002 -0.00214 175 2S 0.01470 0.02299 0.00153 -0.00021 -0.00335 176 17 H 1S 0.00027 0.00004 -0.00007 -0.00009 0.00074 177 2S 0.00077 -0.00364 -0.00046 -0.00041 0.00170 178 18 H 1S -0.03677 0.00310 -0.00025 -0.00015 -0.00080 179 2S -0.04908 0.00669 0.00000 0.00024 -0.00219 180 19 H 1S 0.01644 0.01654 0.00176 0.00198 -0.00106 181 2S 0.02244 0.02271 0.00410 -0.00145 -0.00102 182 20 H 1S 0.04107 -0.11150 -0.00846 -0.00538 0.01400 183 2S 0.03526 -0.09959 -0.00909 -0.00363 0.01434 184 21 H 1S -0.00880 -0.01575 -0.00125 0.00663 -0.00218 185 2S -0.01658 -0.01999 -0.00309 0.00729 -0.00200 186 22 H 1S 0.04160 0.03866 0.01136 -0.00571 -0.00523 187 2S 0.03104 0.03304 0.01195 -0.00452 -0.00596 188 23 H 1S 0.01113 -0.00304 -0.00127 0.00262 0.00140 189 2S 0.01664 -0.01157 -0.00072 -0.00058 0.00308 156 157 158 159 160 156 4XY 0.00088 157 4XZ 0.00052 0.00075 158 4YZ 0.00002 0.00012 0.00093 159 15 C 1S -0.00337 -0.00443 -0.00256 2.05517 160 2S 0.00623 0.00883 0.00459 -0.05942 0.32316 161 2PX -0.00484 -0.00639 -0.00613 -0.00083 -0.00632 162 2PY 0.00288 -0.00589 0.00226 -0.00258 -0.00129 163 2PZ -0.00612 -0.00120 -0.00225 -0.00441 0.01067 164 3S 0.00431 0.00706 0.00449 -0.20449 0.29258 165 3PX -0.00260 -0.00300 -0.00274 -0.00418 0.00219 166 3PY 0.00260 -0.00083 0.00152 0.00975 0.00723 167 3PZ -0.00307 -0.00034 -0.00026 0.00874 -0.01518 168 4XX -0.00041 -0.00046 0.00011 -0.01219 -0.01140 169 4YY 0.00026 -0.00015 0.00014 -0.01817 0.00144 170 4ZZ -0.00010 -0.00002 -0.00047 -0.01332 -0.00799 171 4XY 0.00020 0.00020 0.00025 -0.00134 0.00304 172 4XZ 0.00005 0.00022 -0.00008 -0.00254 0.00564 173 4YZ 0.00015 0.00004 0.00003 0.00138 -0.00309 174 16 H 1S 0.00057 -0.00086 0.00057 0.01297 -0.02822 175 2S 0.00143 -0.00014 0.00137 0.01894 -0.03426 176 17 H 1S -0.00095 0.00032 -0.00057 -0.00731 0.01725 177 2S -0.00211 0.00053 -0.00147 -0.01235 0.02531 178 18 H 1S 0.00174 0.00023 0.00101 -0.00246 0.00741 179 2S 0.00267 0.00082 0.00140 -0.00333 0.01314 180 19 H 1S -0.00105 0.00032 0.00799 -0.00400 0.01065 181 2S -0.00161 -0.00009 0.00790 -0.00549 0.01188 182 20 H 1S 0.00040 -0.00149 -0.01017 0.00832 -0.01858 183 2S 0.00122 -0.00023 -0.00936 0.01288 -0.02369 184 21 H 1S 0.00399 -0.00081 0.00280 -0.05970 0.11308 185 2S 0.00168 -0.00265 0.00136 -0.01326 0.02695 186 22 H 1S -0.00928 -0.00900 0.00338 0.00792 -0.02369 187 2S -0.00843 -0.00806 0.00346 0.01211 -0.03000 188 23 H 1S 0.00739 0.00125 -0.00336 -0.00203 0.00887 189 2S 0.00693 0.00134 -0.00364 -0.00283 0.00869 161 162 163 164 165 161 2PX 0.35994 162 2PY 0.01404 0.40873 163 2PZ 0.03381 -0.02219 0.38740 164 3S 0.05715 -0.00200 -0.00929 0.31803 165 3PX 0.18730 -0.02392 -0.03751 0.03832 0.11478 166 3PY -0.02974 0.13857 -0.00261 -0.01289 -0.02644 167 3PZ -0.04671 0.00757 0.17821 -0.03451 -0.05047 168 4XX -0.00060 -0.00677 -0.00935 -0.00907 0.00211 169 4YY 0.00403 0.02139 -0.00293 0.00397 0.00051 170 4ZZ -0.00182 -0.00895 0.00876 -0.00871 -0.00204 171 4XY -0.00844 0.00337 -0.00298 0.00148 -0.00372 172 4XZ -0.00237 -0.00556 -0.00254 0.00416 0.00027 173 4YZ -0.00335 -0.00091 -0.01143 -0.00280 0.00021 174 16 H 1S -0.01428 0.00411 -0.04329 -0.05143 0.00239 175 2S -0.03409 0.00002 -0.09303 -0.05497 0.00048 176 17 H 1S 0.00227 -0.01459 0.03409 0.03847 0.00271 177 2S 0.00658 -0.03007 0.07008 0.04645 0.00106 178 18 H 1S 0.00510 -0.00904 -0.00793 0.00618 0.00750 179 2S 0.01568 -0.02515 -0.02841 0.01623 0.01711 180 19 H 1S -0.00790 -0.01044 -0.01464 0.01527 -0.00231 181 2S -0.00430 -0.02107 -0.02893 0.01542 0.00668 182 20 H 1S 0.01156 0.00243 0.03483 -0.04270 -0.00429 183 2S 0.00277 0.01108 0.08426 -0.04931 -0.02141 184 21 H 1S 0.03704 0.26254 -0.02381 0.11352 0.00302 185 2S 0.02517 0.24076 -0.00299 0.03020 -0.00732 186 22 H 1S 0.02677 0.00440 0.00953 -0.00774 0.02679 187 2S 0.06960 0.00601 0.00576 0.00113 0.04476 188 23 H 1S -0.02410 -0.00483 -0.00173 -0.00850 -0.02235 189 2S -0.03118 -0.01343 -0.00250 -0.00448 -0.02870 166 167 168 169 170 166 3PY 0.06074 167 3PZ 0.00949 0.10189 168 4XX -0.00270 -0.00364 0.00135 169 4YY 0.00646 -0.00111 -0.00047 0.00180 170 4ZZ -0.00220 0.00396 0.00016 -0.00075 0.00133 171 4XY 0.00225 0.00025 -0.00013 0.00021 -0.00018 172 4XZ -0.00184 -0.00075 0.00008 -0.00035 -0.00008 173 4YZ -0.00008 -0.00411 0.00041 -0.00018 -0.00004 174 16 H 1S 0.00751 -0.02121 0.00322 -0.00541 0.00600 175 2S 0.00843 -0.03908 0.00475 -0.00514 0.00363 176 17 H 1S -0.00556 0.02946 -0.00002 -0.00252 0.00058 177 2S -0.01425 0.04530 -0.00089 -0.00366 0.00156 178 18 H 1S 0.00885 -0.00741 0.00003 0.00078 -0.00025 179 2S 0.00180 -0.02121 0.00000 0.00151 -0.00121 180 19 H 1S 0.00398 -0.00945 0.00158 -0.00149 -0.00042 181 2S 0.00029 -0.02041 0.00254 -0.00246 -0.00047 182 20 H 1S 0.00251 0.01824 -0.00256 -0.00269 0.00791 183 2S 0.00952 0.04038 -0.00468 -0.00208 0.00849 184 21 H 1S 0.08678 -0.01218 -0.00838 0.01634 -0.00971 185 2S 0.07560 0.00635 -0.00615 0.01547 -0.00749 186 22 H 1S -0.01403 0.00319 0.00908 -0.00247 -0.00320 187 2S -0.01817 -0.00987 0.00752 -0.00184 -0.00276 188 23 H 1S 0.01113 -0.01168 -0.00044 -0.00103 0.00158 189 2S 0.00361 -0.01170 -0.00081 -0.00204 0.00284 171 172 173 174 175 171 4XY 0.00048 172 4XZ 0.00000 0.00093 173 4YZ 0.00023 0.00006 0.00070 174 16 H 1S 0.00051 0.00386 0.00430 0.21711 175 2S 0.00146 0.00294 0.00651 0.17544 0.16460 176 17 H 1S 0.00017 -0.00004 0.00108 -0.02196 -0.02565 177 2S -0.00008 0.00011 0.00044 -0.02565 -0.03262 178 18 H 1S 0.00060 -0.00019 -0.00046 -0.00982 -0.01846 179 2S 0.00075 -0.00014 -0.00050 -0.01990 -0.02674 180 19 H 1S -0.00088 -0.00004 -0.00047 0.00329 0.00942 181 2S -0.00078 -0.00028 -0.00048 0.00729 0.01688 182 20 H 1S -0.00211 0.00375 -0.00098 -0.00943 -0.02113 183 2S -0.00253 0.00082 -0.00283 -0.02253 -0.03593 184 21 H 1S 0.00295 -0.00195 -0.00192 -0.02239 -0.02605 185 2S 0.00222 -0.00326 -0.00199 -0.02783 -0.03238 186 22 H 1S -0.00111 0.00094 -0.00127 0.00058 -0.00369 187 2S -0.00255 -0.00191 -0.00142 0.00186 -0.00149 188 23 H 1S -0.00091 -0.00023 -0.00040 -0.00043 0.00116 189 2S -0.00120 -0.00120 -0.00008 0.00039 0.00181 176 177 178 179 180 176 17 H 1S 0.21712 177 2S 0.17545 0.16461 178 18 H 1S -0.02239 -0.02605 0.21686 179 2S -0.02783 -0.03238 0.17350 0.16206 180 19 H 1S -0.00943 -0.02113 -0.01341 -0.00889 0.21600 181 2S -0.02253 -0.03592 -0.01173 -0.00382 0.17997 182 20 H 1S 0.00330 0.00942 -0.00677 -0.01827 -0.02861 183 2S 0.00729 0.01689 -0.01311 -0.02667 -0.03352 184 21 H 1S -0.00981 -0.01845 0.00169 -0.00082 -0.00678 185 2S -0.01989 -0.02673 -0.00082 -0.00315 -0.01828 186 22 H 1S -0.00043 0.00116 -0.00591 -0.01373 0.01647 187 2S 0.00039 0.00182 -0.01303 -0.01919 0.02910 188 23 H 1S 0.00058 -0.00369 -0.00884 -0.00447 -0.02492 189 2S 0.00187 -0.00147 -0.00640 -0.00406 -0.05040 181 182 183 184 185 181 2S 0.17431 182 20 H 1S -0.03352 0.21600 183 2S -0.04025 0.17997 0.17433 184 21 H 1S -0.01312 -0.01339 -0.01171 0.21686 185 2S -0.02669 -0.00887 -0.00379 0.17350 0.16207 186 22 H 1S 0.03361 -0.02492 -0.05567 -0.00887 -0.00450 187 2S 0.04536 -0.05039 -0.06341 -0.00643 -0.00408 188 23 H 1S -0.05567 0.01648 0.03364 -0.00590 -0.01371 189 2S -0.06342 0.02913 0.04541 -0.01301 -0.01915 186 187 188 189 186 22 H 1S 0.21404 187 2S 0.17436 0.16534 188 23 H 1S -0.03163 -0.03405 0.21404 189 2S -0.03405 -0.03094 0.17436 0.16536 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05023 2 2S -0.01456 0.34655 3 2PX 0.00000 0.00000 0.41471 4 2PY 0.00000 0.00000 0.00000 0.28590 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.42972 6 3S -0.02843 0.21697 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.08337 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.04349 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.08296 10 4XX -0.00139 0.00003 0.00000 0.00000 0.00000 11 4YY -0.00101 -0.00785 0.00000 0.00000 0.00000 12 4ZZ -0.00143 0.00061 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00011 -0.00035 -0.00001 -0.00018 18 2PX 0.00000 -0.00027 -0.00045 -0.00033 -0.00037 19 2PY 0.00000 -0.00014 -0.00014 0.00000 -0.00010 20 2PZ 0.00000 -0.00004 -0.00031 -0.00019 -0.00004 21 3S 0.00005 -0.00066 -0.00286 0.00053 -0.00176 22 3PX 0.00014 -0.00172 -0.00159 -0.00191 -0.00186 23 3PY 0.00006 -0.00084 0.00006 -0.00080 0.00009 24 3PZ 0.00000 0.00052 -0.00087 -0.00085 0.00002 25 4XX 0.00000 0.00001 0.00006 0.00000 0.00003 26 4YY 0.00000 -0.00001 -0.00002 0.00000 -0.00001 27 4ZZ 0.00000 0.00001 0.00003 0.00002 0.00002 28 4XY 0.00000 0.00002 0.00005 0.00000 0.00004 29 4XZ 0.00000 0.00001 0.00005 0.00000 0.00003 30 4YZ 0.00000 0.00001 0.00003 0.00000 0.00001 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00011 -0.00035 -0.00001 -0.00018 33 2PX 0.00000 -0.00027 -0.00045 -0.00033 -0.00037 34 2PY 0.00000 -0.00014 -0.00014 0.00000 -0.00010 35 2PZ 0.00000 -0.00004 -0.00031 -0.00019 -0.00004 36 3S 0.00005 -0.00066 -0.00286 0.00053 -0.00176 37 3PX 0.00014 -0.00172 -0.00159 -0.00190 -0.00186 38 3PY 0.00006 -0.00084 0.00006 -0.00080 0.00009 39 3PZ 0.00000 0.00052 -0.00087 -0.00085 0.00002 40 4XX 0.00000 0.00001 0.00006 0.00000 0.00003 41 4YY 0.00000 -0.00001 -0.00002 0.00000 -0.00001 42 4ZZ 0.00000 0.00001 0.00003 0.00002 0.00002 43 4XY 0.00000 0.00002 0.00004 0.00000 0.00004 44 4XZ 0.00000 0.00001 0.00005 0.00000 0.00003 45 4YZ 0.00000 0.00001 0.00003 0.00000 0.00001 46 4 H 1S -0.00195 0.03445 0.00295 0.00000 0.09815 47 2S -0.00106 0.01663 0.00227 0.00000 0.05798 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00017 0.00024 0.00016 0.00023 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00017 0.00024 0.00016 0.00023 52 7 H 1S -0.00192 0.03397 0.09113 0.00000 0.01049 53 2S -0.00110 0.01640 0.05370 0.00000 0.00749 54 8 O 1S 0.00000 0.00000 -0.00012 -0.00034 -0.00008 55 2S -0.00001 -0.00007 0.00247 0.00699 0.00175 56 2PX -0.00004 0.00254 0.00037 0.01029 0.00200 57 2PY -0.00016 0.01084 0.01172 0.02137 0.00884 58 2PZ -0.00003 0.00184 0.00192 0.00839 -0.00024 59 3S 0.00084 -0.01345 0.00338 0.00720 0.00229 60 3PX -0.00034 0.00355 -0.00326 0.01072 0.00134 61 3PY -0.00271 0.02747 0.01711 0.02004 0.01292 62 3PZ -0.00022 0.00226 0.00126 0.00993 -0.00434 63 4XX 0.00000 -0.00006 -0.00015 -0.00029 0.00001 64 4YY -0.00013 0.00250 0.00199 0.00176 0.00148 65 4ZZ 0.00000 -0.00009 -0.00002 -0.00018 -0.00005 66 4XY -0.00006 0.00079 -0.00002 0.00048 0.00039 67 4XZ -0.00001 0.00012 -0.00001 0.00012 0.00003 68 4YZ -0.00005 0.00069 0.00049 0.00060 0.00006 69 9 O 1S 0.00000 0.00000 -0.00012 -0.00034 -0.00008 70 2S -0.00001 -0.00007 0.00246 0.00700 0.00174 71 2PX -0.00004 0.00254 0.00036 0.01029 0.00199 72 2PY -0.00016 0.01086 0.01171 0.02143 0.00883 73 2PZ -0.00003 0.00183 0.00191 0.00838 -0.00024 74 3S 0.00084 -0.01345 0.00338 0.00721 0.00229 75 3PX -0.00034 0.00354 -0.00326 0.01071 0.00133 76 3PY -0.00271 0.02750 0.01711 0.02012 0.01290 77 3PZ -0.00022 0.00225 0.00125 0.00992 -0.00434 78 4XX 0.00000 -0.00006 -0.00015 -0.00029 0.00001 79 4YY -0.00013 0.00251 0.00199 0.00177 0.00148 80 4ZZ 0.00000 -0.00009 -0.00002 -0.00018 -0.00005 81 4XY -0.00006 0.00079 -0.00002 0.00048 0.00039 82 4XZ -0.00001 0.00012 -0.00001 0.00011 0.00004 83 4YZ -0.00005 0.00069 0.00048 0.00059 0.00006 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00000 0.00001 0.00001 -0.00005 90 3PX 0.00001 -0.00025 -0.00022 0.00000 -0.00014 91 3PY 0.00000 0.00000 -0.00001 0.00000 0.00001 92 3PZ 0.00000 -0.00003 -0.00002 0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00001 0.00001 -0.00005 105 3PX 0.00001 -0.00025 -0.00022 0.00000 -0.00014 106 3PY 0.00000 0.00000 -0.00001 0.00000 0.00001 107 3PZ 0.00000 -0.00003 -0.00002 0.00001 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00001 0.00003 0.00001 0.00000 120 3PX 0.00000 -0.00001 -0.00001 0.00000 0.00000 121 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 3S 0.00000 0.00001 0.00003 0.00001 0.00000 165 3PX 0.00000 -0.00001 -0.00001 0.00000 0.00000 166 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 167 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.24011 7 3PX 0.00000 0.06032 8 3PY 0.00000 0.00000 0.02914 9 3PZ 0.00000 0.00000 0.00000 0.06328 10 4XX 0.00089 0.00000 0.00000 0.00000 0.00296 11 4YY -0.00824 0.00000 0.00000 0.00000 -0.00033 12 4ZZ 0.00276 0.00000 0.00000 0.00000 -0.00051 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00007 0.00020 0.00001 0.00011 0.00000 17 2S -0.00071 -0.00240 -0.00020 -0.00156 0.00004 18 2PX -0.00273 -0.00054 -0.00213 -0.00185 0.00012 19 2PY -0.00123 -0.00080 -0.00001 -0.00062 -0.00001 20 2PZ -0.00007 -0.00217 -0.00100 -0.00004 0.00007 21 3S 0.00153 -0.00654 0.00090 -0.00231 0.00003 22 3PX -0.00475 0.00006 -0.00245 -0.00241 0.00037 23 3PY -0.00240 0.00019 -0.00035 -0.00042 0.00001 24 3PZ 0.00295 -0.00302 -0.00065 -0.00001 0.00016 25 4XX -0.00003 -0.00003 -0.00016 0.00040 -0.00001 26 4YY -0.00007 -0.00016 0.00003 -0.00011 0.00000 27 4ZZ 0.00008 0.00043 0.00008 -0.00004 0.00001 28 4XY 0.00007 0.00009 -0.00008 0.00005 0.00000 29 4XZ -0.00003 0.00008 -0.00005 -0.00002 0.00001 30 4YZ 0.00007 0.00004 -0.00004 0.00002 0.00000 31 3 C 1S 0.00007 0.00020 0.00001 0.00011 0.00000 32 2S -0.00071 -0.00240 -0.00020 -0.00156 0.00004 33 2PX -0.00274 -0.00054 -0.00213 -0.00185 0.00012 34 2PY -0.00123 -0.00080 -0.00001 -0.00062 -0.00001 35 2PZ -0.00007 -0.00217 -0.00100 -0.00004 0.00007 36 3S 0.00152 -0.00654 0.00090 -0.00231 0.00003 37 3PX -0.00475 0.00006 -0.00245 -0.00241 0.00037 38 3PY -0.00240 0.00019 -0.00035 -0.00042 0.00001 39 3PZ 0.00295 -0.00303 -0.00065 -0.00001 0.00016 40 4XX -0.00002 -0.00003 -0.00016 0.00040 -0.00001 41 4YY -0.00007 -0.00016 0.00002 -0.00011 0.00000 42 4ZZ 0.00008 0.00043 0.00008 -0.00004 0.00001 43 4XY 0.00007 0.00009 -0.00008 0.00005 0.00000 44 4XZ -0.00003 0.00008 -0.00005 -0.00002 0.00001 45 4YZ 0.00007 0.00004 -0.00004 0.00002 0.00000 46 4 H 1S 0.04420 0.00014 0.00000 0.04337 -0.00144 47 2S 0.02767 0.00013 0.00000 0.02908 -0.00511 48 5 H 1S 0.00012 0.00017 0.00016 0.00007 0.00000 49 2S 0.00113 0.00157 0.00097 0.00058 0.00001 50 6 H 1S 0.00012 0.00017 0.00016 0.00007 0.00000 51 2S 0.00113 0.00158 0.00097 0.00058 0.00001 52 7 H 1S 0.03990 0.04338 0.00000 0.00197 0.00766 53 2S 0.01835 0.03337 0.00000 0.00096 0.00815 54 8 O 1S 0.00102 0.00012 -0.00015 0.00009 0.00001 55 2S -0.01559 -0.00147 0.00074 -0.00096 -0.00023 56 2PX 0.00190 -0.00010 0.00509 0.00244 -0.00007 57 2PY 0.00984 0.00497 0.00111 0.00384 0.00018 58 2PZ 0.00082 0.00220 0.00453 0.00257 0.00035 59 3S -0.05962 -0.00403 -0.00241 -0.00394 -0.00136 60 3PX 0.00217 0.00069 0.00651 0.00387 -0.00115 61 3PY 0.02268 0.00792 0.00002 0.00607 0.00060 62 3PZ -0.00084 0.00348 0.00653 0.00787 0.00139 63 4XX 0.00026 -0.00037 -0.00011 -0.00012 0.00003 64 4YY 0.00288 0.00097 0.00036 0.00079 0.00002 65 4ZZ 0.00022 -0.00001 0.00006 -0.00016 -0.00003 66 4XY 0.00029 0.00012 0.00005 0.00012 -0.00001 67 4XZ 0.00002 0.00005 -0.00001 0.00006 0.00000 68 4YZ 0.00024 0.00011 0.00005 0.00024 0.00001 69 9 O 1S 0.00102 0.00012 -0.00015 0.00009 0.00001 70 2S -0.01559 -0.00147 0.00074 -0.00096 -0.00023 71 2PX 0.00190 -0.00010 0.00509 0.00243 -0.00007 72 2PY 0.00984 0.00497 0.00112 0.00384 0.00018 73 2PZ 0.00081 0.00219 0.00453 0.00258 0.00035 74 3S -0.05962 -0.00403 -0.00242 -0.00393 -0.00136 75 3PX 0.00217 0.00069 0.00651 0.00386 -0.00115 76 3PY 0.02270 0.00793 0.00003 0.00606 0.00060 77 3PZ -0.00085 0.00346 0.00652 0.00790 0.00138 78 4XX 0.00026 -0.00037 -0.00012 -0.00012 0.00003 79 4YY 0.00288 0.00097 0.00036 0.00079 0.00002 80 4ZZ 0.00022 -0.00001 0.00006 -0.00016 -0.00003 81 4XY 0.00029 0.00012 0.00005 0.00012 -0.00001 82 4XZ 0.00002 0.00005 -0.00001 0.00006 0.00000 83 4YZ 0.00024 0.00011 0.00005 0.00024 0.00001 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S -0.00002 -0.00003 0.00000 -0.00002 0.00000 86 2PX -0.00024 0.00053 0.00004 -0.00026 0.00000 87 2PY 0.00000 0.00002 0.00000 0.00001 0.00000 88 2PZ -0.00002 0.00008 0.00000 0.00000 0.00000 89 3S 0.00002 0.00017 0.00013 0.00005 0.00002 90 3PX -0.00208 0.00239 0.00013 -0.00089 0.00006 91 3PY 0.00000 0.00009 -0.00004 0.00004 0.00000 92 3PZ -0.00027 0.00059 0.00006 -0.00001 0.00002 93 4XX 0.00000 0.00001 0.00000 0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00002 -0.00003 0.00000 -0.00002 0.00000 101 2PX -0.00024 0.00053 0.00004 -0.00026 0.00000 102 2PY 0.00000 0.00002 0.00000 0.00001 0.00000 103 2PZ -0.00002 0.00008 0.00000 0.00000 0.00000 104 3S 0.00002 0.00017 0.00013 0.00005 0.00002 105 3PX -0.00208 0.00238 0.00013 -0.00089 0.00006 106 3PY 0.00000 0.00009 -0.00004 0.00004 0.00000 107 3PZ -0.00027 0.00059 0.00006 -0.00001 0.00002 108 4XX 0.00000 0.00001 0.00000 0.00001 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00003 0.00001 0.00004 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 119 3S 0.00008 -0.00011 -0.00008 0.00001 -0.00001 120 3PX 0.00008 -0.00002 0.00029 0.00001 -0.00001 121 3PY -0.00003 -0.00017 0.00000 0.00000 -0.00001 122 3PZ 0.00000 0.00000 0.00000 0.00022 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S -0.00003 0.00002 0.00000 -0.00001 0.00000 135 3PX -0.00002 0.00000 0.00000 -0.00001 0.00000 136 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S -0.00003 0.00002 0.00000 -0.00001 0.00000 150 3PX -0.00002 0.00000 0.00000 -0.00001 0.00000 151 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 152 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PX 0.00003 0.00001 0.00004 0.00000 0.00000 162 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 164 3S 0.00008 -0.00011 -0.00008 0.00001 -0.00001 165 3PX 0.00008 -0.00002 0.00029 0.00001 -0.00001 166 3PY -0.00003 -0.00017 0.00000 0.00000 -0.00001 167 3PZ 0.00000 0.00000 0.00000 0.00022 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S -0.00001 0.00000 0.00001 -0.00004 0.00000 175 2S -0.00013 0.00002 0.00011 -0.00018 0.00000 176 17 H 1S -0.00001 0.00000 0.00001 -0.00004 0.00000 177 2S -0.00013 0.00002 0.00011 -0.00018 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S -0.00002 -0.00004 -0.00004 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S -0.00002 -0.00004 -0.00004 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00328 12 4ZZ -0.00044 0.00318 13 4XY 0.00000 0.00000 0.00247 14 4XZ 0.00000 0.00000 0.00000 0.00121 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00240 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S -0.00001 0.00001 0.00001 0.00000 0.00000 18 2PX -0.00005 0.00005 0.00001 0.00005 0.00002 19 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 20 2PZ -0.00003 0.00001 0.00002 0.00002 -0.00001 21 3S -0.00022 0.00019 0.00001 -0.00008 0.00001 22 3PX -0.00045 0.00026 -0.00011 0.00001 0.00001 23 3PY 0.00006 -0.00009 -0.00005 0.00001 -0.00004 24 3PZ -0.00027 0.00013 -0.00003 0.00002 -0.00002 25 4XX 0.00000 0.00001 0.00000 0.00001 0.00001 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00001 0.00001 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S -0.00001 0.00001 0.00001 0.00000 0.00000 33 2PX -0.00005 0.00005 0.00001 0.00005 0.00002 34 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 35 2PZ -0.00003 0.00001 0.00002 0.00002 -0.00001 36 3S -0.00022 0.00019 0.00001 -0.00008 0.00001 37 3PX -0.00045 0.00026 -0.00011 0.00001 0.00001 38 3PY 0.00006 -0.00009 -0.00005 0.00001 -0.00004 39 3PZ -0.00027 0.00013 -0.00003 0.00002 -0.00002 40 4XX 0.00000 0.00001 0.00000 0.00001 0.00001 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00001 0.00001 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00143 0.00892 0.00000 0.00030 0.00000 47 2S -0.00292 0.00919 0.00000 0.00002 0.00000 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00001 -0.00002 0.00000 0.00000 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00001 -0.00002 0.00000 0.00000 0.00000 52 7 H 1S -0.00136 -0.00150 0.00000 0.00162 0.00000 53 2S -0.00235 -0.00497 0.00000 0.00033 0.00000 54 8 O 1S -0.00006 0.00001 -0.00004 -0.00001 -0.00003 55 2S 0.00172 -0.00019 0.00096 0.00020 0.00081 56 2PX 0.00142 0.00019 -0.00010 0.00002 0.00123 57 2PY -0.00035 -0.00002 0.00230 0.00089 0.00187 58 2PZ 0.00122 0.00007 0.00125 -0.00001 -0.00005 59 3S 0.00569 -0.00143 0.00082 0.00011 0.00066 60 3PX 0.00193 0.00105 0.00032 -0.00004 0.00088 61 3PY -0.00061 -0.00002 0.00107 0.00063 0.00086 62 3PZ 0.00188 -0.00114 0.00089 0.00015 0.00074 63 4XX -0.00011 -0.00002 0.00000 0.00000 -0.00004 64 4YY -0.00004 0.00000 0.00015 0.00014 0.00014 65 4ZZ -0.00006 0.00003 -0.00004 0.00000 0.00000 66 4XY 0.00010 0.00000 -0.00001 0.00000 0.00007 67 4XZ -0.00004 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00008 0.00000 0.00010 0.00000 0.00000 69 9 O 1S -0.00006 0.00001 -0.00004 -0.00001 -0.00003 70 2S 0.00173 -0.00019 0.00096 0.00020 0.00081 71 2PX 0.00142 0.00019 -0.00010 0.00002 0.00123 72 2PY -0.00034 -0.00002 0.00231 0.00089 0.00187 73 2PZ 0.00122 0.00007 0.00125 -0.00001 -0.00005 74 3S 0.00569 -0.00143 0.00082 0.00011 0.00066 75 3PX 0.00193 0.00104 0.00032 -0.00004 0.00087 76 3PY -0.00060 -0.00003 0.00107 0.00063 0.00086 77 3PZ 0.00188 -0.00113 0.00089 0.00015 0.00075 78 4XX -0.00011 -0.00002 0.00000 0.00000 -0.00004 79 4YY -0.00004 0.00000 0.00015 0.00014 0.00014 80 4ZZ -0.00006 0.00003 -0.00004 0.00000 0.00000 81 4XY 0.00010 0.00000 -0.00001 0.00000 0.00007 82 4XZ -0.00004 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00008 0.00000 0.00010 0.00000 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 90 3PX 0.00001 -0.00003 -0.00001 0.00002 0.00000 91 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PZ 0.00000 -0.00001 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 105 3PX 0.00001 -0.00003 -0.00001 0.00002 0.00000 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 121 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 3S 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 166 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05293 17 2S -0.01378 0.33276 18 2PX 0.00000 0.00000 0.34114 19 2PY 0.00000 0.00000 0.00000 0.42503 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.38252 21 3S -0.03309 0.22573 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.08945 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.06493 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.10082 25 4XX -0.00100 -0.00784 0.00000 0.00000 0.00000 26 4YY -0.00140 0.00046 0.00000 0.00000 0.00000 27 4ZZ -0.00111 -0.00521 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00062 0.00000 -0.00277 0.00000 32 2S -0.00062 0.01362 0.00000 0.04240 0.00000 33 2PX 0.00000 0.00000 0.01276 0.00000 0.00000 34 2PY -0.00277 0.04239 0.00000 0.09860 0.00001 35 2PZ 0.00000 0.00000 0.00000 -0.00001 0.01317 36 3S 0.00035 0.00826 0.00000 0.03482 -0.00001 37 3PX 0.00000 0.00000 0.01836 0.00000 0.00000 38 3PY -0.00001 0.01014 0.00000 0.01763 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00001 0.02090 40 4XX 0.00000 -0.00061 0.00000 -0.00170 0.00000 41 4YY -0.00026 0.00344 0.00000 0.00304 0.00000 42 4ZZ 0.00000 -0.00059 0.00000 -0.00119 0.00000 43 4XY 0.00000 0.00000 0.00181 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00223 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00002 0.00018 0.00001 0.00017 48 5 H 1S -0.00238 0.03801 0.00903 0.04466 0.04669 49 2S -0.00168 0.02001 0.00309 0.02487 0.02928 50 6 H 1S 0.00000 -0.00015 -0.00001 -0.00040 0.00000 51 2S 0.00020 -0.00317 -0.00026 -0.00563 -0.00045 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00016 0.00074 0.00003 -0.00002 54 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00000 -0.00002 -0.00004 -0.00006 -0.00001 56 2PX 0.00000 -0.00003 0.00006 -0.00013 -0.00004 57 2PY 0.00000 -0.00014 -0.00010 -0.00028 -0.00002 58 2PZ 0.00000 0.00000 -0.00004 -0.00009 0.00001 59 3S -0.00001 -0.00001 -0.00113 0.00107 -0.00069 60 3PX 0.00003 -0.00068 0.00058 -0.00143 -0.00081 61 3PY 0.00010 -0.00301 -0.00164 -0.00332 -0.00028 62 3PZ 0.00000 0.00000 -0.00089 -0.00141 -0.00040 63 4XX 0.00000 0.00000 -0.00001 -0.00004 0.00002 64 4YY 0.00000 -0.00003 -0.00002 -0.00005 0.00002 65 4ZZ 0.00000 0.00000 0.00001 -0.00002 0.00000 66 4XY 0.00000 0.00002 0.00002 0.00010 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 68 4YZ 0.00000 0.00001 0.00001 0.00004 0.00000 69 9 O 1S 0.00000 -0.00005 -0.00046 -0.00005 -0.00020 70 2S -0.00002 0.00089 0.00862 0.00146 0.00381 71 2PX -0.00023 0.01233 0.02104 0.00673 0.01645 72 2PY -0.00004 0.00222 0.00643 -0.00060 0.00247 73 2PZ -0.00008 0.00346 0.01580 0.00228 0.00094 74 3S 0.00067 -0.00641 0.01284 -0.00336 0.00506 75 3PX -0.00228 0.02482 0.01631 0.00819 0.01789 76 3PY -0.00073 0.00669 0.01005 -0.00375 0.00432 77 3PZ -0.00075 0.00586 0.01638 0.00300 -0.00307 78 4XX -0.00010 0.00141 -0.00071 0.00104 0.00145 79 4YY -0.00001 0.00014 0.00063 0.00000 0.00029 80 4ZZ 0.00000 -0.00004 0.00013 0.00034 -0.00024 81 4XY -0.00008 0.00091 0.00112 0.00017 0.00096 82 4XZ -0.00012 0.00115 0.00076 0.00033 -0.00008 83 4YZ -0.00003 0.00028 0.00099 0.00011 0.00001 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 -0.00001 -0.00002 0.00000 -0.00005 86 2PX 0.00000 -0.00002 -0.00001 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 -0.00004 -0.00006 0.00000 -0.00010 89 3S 0.00001 -0.00009 0.00021 0.00000 -0.00007 90 3PX 0.00003 -0.00061 -0.00021 0.00000 -0.00082 91 3PY 0.00000 0.00000 0.00000 0.00016 0.00000 92 3PZ 0.00005 -0.00104 -0.00061 0.00000 -0.00147 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 0.00001 0.00000 0.00002 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00003 102 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 103 2PZ 0.00000 -0.00001 -0.00002 0.00000 -0.00003 104 3S 0.00000 -0.00001 -0.00016 -0.00012 -0.00032 105 3PX 0.00001 -0.00032 -0.00020 0.00015 -0.00159 106 3PY 0.00000 -0.00004 -0.00025 0.00002 -0.00061 107 3PZ 0.00002 -0.00034 -0.00100 0.00001 -0.00158 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 -0.00001 0.00000 -0.00001 116 2PX 0.00000 -0.00001 0.00000 -0.00002 -0.00001 117 2PY 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 118 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 119 3S 0.00000 -0.00013 0.00010 -0.00016 -0.00011 120 3PX 0.00001 -0.00028 -0.00023 -0.00060 -0.00058 121 3PY 0.00000 -0.00014 0.00046 0.00003 0.00025 122 3PZ 0.00001 -0.00024 -0.00002 -0.00070 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 131 2PX 0.00000 0.00000 -0.00002 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 -0.00006 -0.00094 0.00007 -0.00011 135 3PX 0.00000 0.00000 -0.00036 -0.00001 -0.00002 136 3PY 0.00000 -0.00001 -0.00006 -0.00003 0.00001 137 3PZ 0.00000 0.00001 0.00008 0.00001 -0.00007 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 -0.00001 -0.00005 0.00000 0.00000 146 2PX 0.00000 -0.00004 -0.00015 0.00000 -0.00001 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00004 -0.00081 -0.00106 -0.00003 -0.00010 150 3PX 0.00009 -0.00137 -0.00054 -0.00003 -0.00024 151 3PY 0.00000 0.00001 0.00007 -0.00016 0.00000 152 3PZ 0.00001 -0.00007 -0.00002 0.00000 -0.00022 153 4XX 0.00000 0.00000 0.00004 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 -0.00021 0.00016 -0.00003 0.00026 161 2PX -0.00001 0.00045 0.00304 0.00045 0.00289 162 2PY 0.00000 0.00007 0.00065 -0.00002 0.00038 163 2PZ 0.00000 0.00024 0.00207 0.00019 0.00123 164 3S 0.00009 -0.00042 0.00080 -0.00006 0.00332 165 3PX 0.00003 0.00022 0.00633 0.00099 0.00877 166 3PY -0.00003 0.00050 0.00133 -0.00007 0.00159 167 3PZ -0.00016 0.00164 0.00766 0.00146 0.00194 168 4XX 0.00000 0.00004 0.00007 0.00004 0.00012 169 4YY 0.00000 -0.00001 -0.00003 0.00000 -0.00001 170 4ZZ 0.00000 0.00001 0.00005 0.00002 -0.00002 171 4XY 0.00000 0.00001 0.00004 0.00000 0.00004 172 4XZ 0.00000 0.00008 0.00022 0.00006 0.00007 173 4YZ 0.00000 0.00001 0.00004 0.00000 0.00002 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00002 0.00003 0.00000 0.00013 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00002 0.00000 0.00008 0.00001 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00003 0.00009 -0.00002 -0.00002 182 20 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 183 2S 0.00001 -0.00014 -0.00070 0.00000 0.00020 184 21 H 1S 0.00000 -0.00001 -0.00003 -0.00003 -0.00001 185 2S 0.00002 -0.00037 -0.00091 -0.00095 -0.00047 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00003 0.00016 0.00001 0.00002 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00002 0.00000 0.00000 21 22 23 24 25 21 3S 0.31741 22 3PX 0.00000 0.09924 23 3PY 0.00000 0.00000 0.05251 24 3PZ 0.00000 0.00000 0.00000 0.10076 25 4XX -0.00580 0.00000 0.00000 0.00000 0.00279 26 4YY 0.00066 0.00000 0.00000 0.00000 -0.00032 27 4ZZ -0.00363 0.00000 0.00000 0.00000 -0.00014 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00035 0.00000 -0.00002 0.00000 0.00000 32 2S 0.00826 0.00000 0.01016 0.00000 -0.00061 33 2PX 0.00000 0.01836 0.00000 0.00000 0.00000 34 2PY 0.03481 0.00000 0.01763 0.00001 -0.00170 35 2PZ 0.00001 0.00000 0.00000 0.02089 0.00000 36 3S -0.02541 0.00000 -0.00580 -0.00001 -0.00116 37 3PX 0.00000 0.02338 0.00000 0.00000 0.00000 38 3PY -0.00582 0.00000 0.00146 0.00000 -0.00171 39 3PZ 0.00001 0.00000 0.00000 0.03145 0.00000 40 4XX -0.00116 0.00000 -0.00171 0.00000 0.00004 41 4YY 0.00356 0.00000 0.00131 0.00000 -0.00003 42 4ZZ -0.00184 0.00000 -0.00069 0.00000 0.00000 43 4XY 0.00000 0.00097 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00110 0.00000 46 4 H 1S 0.00020 0.00014 -0.00008 0.00020 0.00000 47 2S 0.00138 0.00097 -0.00027 0.00092 0.00008 48 5 H 1S 0.05123 0.00403 0.01227 0.02205 -0.00146 49 2S 0.02964 -0.00037 0.00790 0.02379 -0.00269 50 6 H 1S -0.00373 -0.00007 -0.00411 0.00000 0.00000 51 2S -0.01293 -0.00012 -0.00999 -0.00028 0.00026 52 7 H 1S 0.00008 0.00028 -0.00002 0.00003 0.00000 53 2S -0.00009 0.00331 0.00026 -0.00055 -0.00010 54 8 O 1S -0.00013 0.00002 -0.00014 -0.00001 0.00000 55 2S 0.00201 -0.00029 0.00153 0.00038 0.00000 56 2PX -0.00050 0.00031 -0.00035 -0.00009 0.00000 57 2PY -0.00409 0.00074 -0.00405 0.00076 0.00000 58 2PZ 0.00004 -0.00067 -0.00095 -0.00043 0.00000 59 3S 0.01258 -0.00203 0.01009 -0.00082 -0.00008 60 3PX -0.00224 -0.00030 -0.00050 -0.00095 -0.00004 61 3PY -0.01633 0.00151 -0.01026 0.00234 -0.00009 62 3PZ 0.00063 -0.00269 -0.00331 -0.00324 0.00005 63 4XX 0.00000 -0.00005 -0.00022 0.00015 0.00000 64 4YY -0.00058 0.00000 -0.00053 0.00016 0.00000 65 4ZZ -0.00011 0.00008 -0.00014 -0.00003 0.00000 66 4XY -0.00001 0.00003 0.00006 0.00000 0.00000 67 4XZ 0.00000 0.00000 -0.00002 -0.00001 0.00000 68 4YZ 0.00001 0.00001 0.00002 0.00000 0.00000 69 9 O 1S 0.00139 0.00022 -0.00029 0.00040 -0.00006 70 2S -0.02084 -0.00404 0.00311 -0.00486 0.00152 71 2PX 0.00471 0.00139 0.00125 0.00397 -0.00065 72 2PY 0.00325 -0.00022 0.00484 0.00029 0.00109 73 2PZ 0.00457 0.00771 0.00089 -0.00148 0.00374 74 3S -0.06870 -0.00668 0.00313 -0.01216 0.00241 75 3PX 0.00391 -0.00057 0.00098 0.00299 -0.00156 76 3PY 0.00894 -0.00057 0.01228 0.00080 0.00167 77 3PZ 0.01096 0.00932 0.00178 -0.00777 0.00591 78 4XX 0.00214 -0.00106 0.00054 0.00115 -0.00006 79 4YY 0.00076 -0.00001 -0.00025 0.00026 0.00011 80 4ZZ 0.00050 0.00104 0.00009 -0.00044 -0.00001 81 4XY 0.00024 0.00002 0.00018 0.00008 -0.00003 82 4XZ 0.00034 0.00002 0.00002 0.00014 0.00004 83 4YZ 0.00011 0.00019 0.00008 0.00001 0.00015 84 10 C 1S 0.00001 0.00002 0.00000 0.00007 0.00000 85 2S 0.00020 -0.00076 0.00000 -0.00060 0.00000 86 2PX -0.00047 -0.00013 0.00000 -0.00077 0.00000 87 2PY 0.00000 0.00000 -0.00005 0.00000 0.00000 88 2PZ 0.00027 -0.00205 0.00000 -0.00030 0.00000 89 3S 0.00091 0.00102 0.00000 0.00016 -0.00005 90 3PX -0.00256 0.00031 0.00000 -0.00388 0.00002 91 3PY 0.00000 0.00000 -0.00011 0.00000 0.00000 92 3PZ -0.00280 -0.00316 0.00000 -0.00336 -0.00010 93 4XX -0.00001 -0.00001 0.00000 -0.00008 0.00000 94 4YY -0.00004 -0.00004 0.00000 -0.00009 0.00000 95 4ZZ 0.00011 0.00019 0.00000 0.00031 0.00000 96 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 97 4XZ 0.00002 0.00002 0.00000 0.00013 0.00000 98 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 99 11 C 1S 0.00001 0.00000 0.00000 0.00001 0.00000 100 2S -0.00029 -0.00001 -0.00018 -0.00034 0.00000 101 2PX -0.00025 -0.00021 0.00040 -0.00111 0.00000 102 2PY -0.00006 -0.00025 0.00006 -0.00014 0.00000 103 2PZ -0.00076 -0.00064 -0.00004 -0.00150 0.00000 104 3S -0.00137 -0.00085 -0.00060 -0.00139 -0.00001 105 3PX -0.00201 0.00035 0.00170 -0.00578 -0.00002 106 3PY -0.00061 -0.00127 0.00008 -0.00167 -0.00001 107 3PZ -0.00297 -0.00404 0.00132 -0.00531 -0.00003 108 4XX 0.00001 0.00000 0.00000 0.00001 0.00000 109 4YY 0.00001 -0.00001 0.00001 0.00001 0.00000 110 4ZZ -0.00001 0.00001 -0.00002 0.00003 0.00000 111 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 112 4XZ 0.00001 0.00000 0.00000 0.00001 0.00000 113 4YZ 0.00001 -0.00001 0.00001 0.00002 0.00000 114 12 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 115 2S -0.00045 -0.00034 -0.00026 -0.00050 0.00000 116 2PX -0.00015 -0.00004 0.00007 -0.00014 0.00000 117 2PY -0.00095 -0.00022 -0.00062 -0.00021 0.00000 118 2PZ 0.00006 -0.00046 0.00039 0.00004 0.00000 119 3S -0.00177 0.00011 -0.00123 -0.00072 0.00000 120 3PX -0.00093 -0.00059 0.00116 -0.00159 -0.00002 121 3PY -0.00113 0.00097 -0.00044 0.00065 0.00003 122 3PZ -0.00043 -0.00093 -0.00006 -0.00004 0.00000 123 4XX -0.00001 -0.00002 0.00002 0.00001 0.00000 124 4YY 0.00004 -0.00001 0.00005 -0.00001 0.00000 125 4ZZ 0.00001 0.00007 -0.00006 0.00003 0.00000 126 4XY 0.00000 0.00001 0.00000 0.00001 0.00000 127 4XZ 0.00002 0.00004 -0.00003 0.00002 0.00000 128 4YZ 0.00001 0.00001 0.00001 0.00001 0.00000 129 13 C 1S 0.00001 0.00002 0.00000 0.00000 0.00000 130 2S -0.00013 -0.00060 0.00004 -0.00005 0.00000 131 2PX -0.00028 -0.00079 -0.00010 -0.00009 0.00000 132 2PY -0.00006 -0.00006 -0.00001 -0.00004 0.00000 133 2PZ 0.00003 0.00007 -0.00002 -0.00005 0.00000 134 3S -0.00163 -0.00559 0.00095 -0.00069 -0.00002 135 3PX -0.00044 -0.00128 -0.00015 -0.00014 0.00002 136 3PY -0.00054 0.00027 -0.00012 -0.00002 0.00001 137 3PZ 0.00018 0.00033 -0.00007 -0.00044 0.00000 138 4XX 0.00000 0.00003 0.00000 0.00001 0.00000 139 4YY 0.00000 -0.00002 0.00001 0.00000 0.00000 140 4ZZ 0.00000 0.00001 -0.00001 0.00000 0.00000 141 4XY -0.00001 0.00001 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00001 0.00000 -0.00001 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00002 0.00006 0.00000 0.00000 0.00000 145 2S -0.00055 -0.00058 -0.00002 -0.00015 0.00000 146 2PX -0.00145 -0.00096 -0.00007 -0.00041 0.00002 147 2PY 0.00001 -0.00001 -0.00007 0.00000 0.00000 148 2PZ -0.00015 -0.00002 -0.00001 -0.00008 0.00000 149 3S -0.00380 -0.00359 -0.00009 -0.00072 0.00000 150 3PX -0.00532 -0.00076 -0.00013 -0.00092 0.00015 151 3PY 0.00012 0.00012 -0.00042 0.00001 0.00000 152 3PZ -0.00036 -0.00003 -0.00001 -0.00082 0.00004 153 4XX 0.00021 0.00051 0.00001 0.00009 0.00000 154 4YY -0.00003 -0.00012 0.00000 -0.00001 0.00000 155 4ZZ -0.00004 -0.00014 0.00000 -0.00001 0.00000 156 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 157 4XZ 0.00001 0.00003 0.00000 -0.00002 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00020 0.00012 0.00002 0.00000 0.00000 160 2S 0.00029 -0.00169 -0.00074 0.00158 0.00006 161 2PX 0.00460 0.00512 0.00207 0.00948 0.00009 162 2PY 0.00173 0.00186 0.00040 0.00127 0.00004 163 2PZ 0.00043 0.00771 0.00164 0.00119 0.00017 164 3S 0.00511 -0.00093 -0.00038 0.00746 0.00083 165 3PX 0.00666 0.00517 0.00356 0.01397 0.00048 166 3PY 0.00275 0.00187 -0.00003 0.00240 0.00027 167 3PZ 0.00512 0.01335 0.00296 -0.00059 0.00084 168 4XX 0.00023 0.00045 0.00016 0.00034 0.00000 169 4YY -0.00026 -0.00031 0.00000 -0.00010 0.00000 170 4ZZ 0.00013 0.00028 -0.00003 -0.00001 0.00000 171 4XY 0.00005 0.00004 0.00000 0.00008 0.00000 172 4XZ 0.00025 0.00028 0.00010 0.00009 -0.00001 173 4YZ 0.00002 0.00010 -0.00002 0.00001 0.00000 174 16 H 1S -0.00001 0.00004 0.00002 -0.00003 0.00000 175 2S -0.00027 0.00047 0.00021 0.00005 0.00000 176 17 H 1S 0.00001 0.00000 0.00001 0.00001 0.00000 177 2S 0.00019 -0.00005 0.00018 0.00019 0.00000 178 18 H 1S 0.00003 0.00000 0.00005 -0.00001 0.00000 179 2S 0.00066 0.00005 0.00074 0.00002 0.00000 180 19 H 1S 0.00003 0.00002 -0.00005 -0.00001 0.00000 181 2S 0.00050 0.00094 -0.00070 -0.00016 0.00001 182 20 H 1S -0.00053 -0.00048 -0.00017 0.00010 0.00000 183 2S -0.00250 -0.00217 -0.00065 0.00063 -0.00006 184 21 H 1S -0.00086 -0.00095 0.00036 -0.00025 0.00000 185 2S -0.00527 -0.00376 0.00076 -0.00183 -0.00006 186 22 H 1S 0.00002 0.00004 0.00001 0.00001 0.00000 187 2S 0.00068 0.00146 0.00014 0.00034 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00005 0.00033 0.00002 0.00006 0.00000 26 27 28 29 30 26 4YY 0.00119 27 4ZZ -0.00005 0.00147 28 4XY 0.00000 0.00000 0.00154 29 4XZ 0.00000 0.00000 0.00000 0.00159 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00176 31 3 C 1S -0.00025 0.00000 0.00000 0.00000 0.00000 32 2S 0.00344 -0.00059 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00181 0.00000 0.00000 34 2PY 0.00304 -0.00119 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00223 36 3S 0.00356 -0.00183 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00097 0.00000 0.00000 38 3PY 0.00131 -0.00069 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00110 40 4XX -0.00003 0.00000 0.00000 0.00000 0.00000 41 4YY -0.00002 -0.00004 0.00000 0.00000 0.00000 42 4ZZ -0.00004 0.00005 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.00007 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00018 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00012 -0.00001 -0.00005 0.00000 48 5 H 1S 0.00013 0.00129 0.00087 0.00052 0.00373 49 2S 0.00014 0.00239 0.00017 0.00010 0.00067 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00003 51 2S -0.00032 0.00024 0.00001 0.00001 0.00019 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00001 0.00003 0.00000 0.00001 -0.00001 54 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2PX 0.00001 0.00000 0.00001 0.00000 0.00001 57 2PY 0.00002 0.00000 0.00001 0.00000 0.00001 58 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 59 3S 0.00012 0.00002 0.00001 -0.00002 0.00001 60 3PX 0.00012 0.00007 0.00010 0.00000 0.00007 61 3PY 0.00035 0.00001 0.00016 -0.00003 0.00008 62 3PZ 0.00003 -0.00003 0.00003 0.00001 -0.00002 63 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 65 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00000 0.00000 -0.00005 -0.00006 -0.00002 70 2S -0.00016 -0.00001 0.00097 0.00127 0.00040 71 2PX -0.00043 0.00089 0.00071 0.00313 0.00088 72 2PY 0.00014 0.00010 0.00023 0.00094 0.00011 73 2PZ -0.00025 -0.00025 0.00101 -0.00018 -0.00003 74 3S -0.00001 -0.00012 0.00120 0.00092 0.00061 75 3PX -0.00130 0.00280 0.00014 0.00122 0.00055 76 3PY -0.00053 0.00019 0.00072 0.00067 0.00037 77 3PZ -0.00084 -0.00159 0.00062 0.00019 0.00005 78 4XX -0.00001 0.00005 0.00003 0.00007 -0.00001 79 4YY -0.00004 0.00001 0.00002 0.00008 0.00001 80 4ZZ 0.00001 0.00000 -0.00001 -0.00001 0.00000 81 4XY 0.00001 0.00001 -0.00001 0.00014 -0.00002 82 4XZ -0.00002 -0.00001 0.00003 0.00003 -0.00001 83 4YZ 0.00000 -0.00001 -0.00002 -0.00001 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 89 3S -0.00001 0.00011 0.00000 -0.00001 0.00000 90 3PX -0.00004 0.00017 0.00000 0.00004 0.00000 91 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00004 92 3PZ -0.00004 0.00030 0.00000 0.00008 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00001 0.00000 -0.00002 0.00000 105 3PX 0.00000 0.00007 0.00000 0.00000 0.00000 106 3PY 0.00001 0.00000 0.00000 -0.00001 0.00001 107 3PZ -0.00002 0.00008 0.00000 -0.00001 -0.00001 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00002 -0.00001 0.00001 0.00001 0.00003 120 3PX 0.00002 0.00000 0.00005 -0.00002 0.00008 121 3PY 0.00001 -0.00003 0.00003 0.00002 0.00003 122 3PZ 0.00001 -0.00001 0.00006 -0.00001 0.00002 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00001 -0.00001 -0.00001 0.00000 135 3PX -0.00002 0.00001 -0.00001 0.00000 0.00000 136 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00000 0.00003 0.00000 0.00001 0.00000 150 3PX 0.00001 -0.00002 0.00000 0.00001 0.00000 151 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 152 3PZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S -0.00001 0.00000 0.00002 0.00008 0.00002 161 2PX -0.00002 -0.00001 0.00004 0.00023 0.00002 162 2PY 0.00000 0.00001 0.00000 0.00005 0.00000 163 2PZ -0.00001 -0.00003 0.00004 0.00010 0.00001 164 3S -0.00021 -0.00033 0.00000 0.00024 0.00004 165 3PX -0.00021 -0.00004 0.00005 0.00033 0.00011 166 3PY -0.00005 -0.00013 0.00005 0.00009 0.00001 167 3PZ -0.00022 -0.00017 0.00007 0.00010 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00001 0.00002 0.00000 0.00003 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00011 -0.00003 0.00000 -0.00001 0.00003 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05292 32 2S -0.01378 0.33277 33 2PX 0.00000 0.00000 0.34118 34 2PY 0.00000 0.00000 0.00000 0.42498 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.38257 36 3S -0.03308 0.22569 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.08947 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.06492 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.10083 40 4XX -0.00100 -0.00784 0.00000 0.00000 0.00000 41 4YY -0.00140 0.00045 0.00000 0.00000 0.00000 42 4ZZ -0.00111 -0.00520 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00002 0.00018 0.00001 0.00017 48 5 H 1S 0.00000 -0.00015 -0.00001 -0.00040 0.00000 49 2S 0.00020 -0.00317 -0.00025 -0.00563 -0.00045 50 6 H 1S -0.00238 0.03801 0.00907 0.04458 0.04673 51 2S -0.00168 0.02001 0.00311 0.02483 0.02931 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00016 0.00074 0.00003 -0.00002 54 8 O 1S 0.00000 -0.00005 -0.00046 -0.00005 -0.00020 55 2S -0.00002 0.00089 0.00862 0.00146 0.00381 56 2PX -0.00023 0.01233 0.02101 0.00675 0.01644 57 2PY -0.00004 0.00223 0.00646 -0.00060 0.00248 58 2PZ -0.00008 0.00346 0.01579 0.00228 0.00093 59 3S 0.00067 -0.00641 0.01284 -0.00336 0.00506 60 3PX -0.00227 0.02481 0.01628 0.00822 0.01787 61 3PY -0.00073 0.00671 0.01008 -0.00376 0.00433 62 3PZ -0.00075 0.00586 0.01637 0.00301 -0.00307 63 4XX -0.00010 0.00141 -0.00072 0.00104 0.00144 64 4YY -0.00001 0.00014 0.00063 0.00000 0.00029 65 4ZZ 0.00000 -0.00004 0.00013 0.00034 -0.00024 66 4XY -0.00008 0.00092 0.00112 0.00017 0.00096 67 4XZ -0.00012 0.00115 0.00076 0.00033 -0.00008 68 4YZ -0.00003 0.00029 0.00099 0.00011 0.00001 69 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00002 -0.00004 -0.00006 -0.00001 71 2PX 0.00000 -0.00003 0.00006 -0.00013 -0.00004 72 2PY 0.00000 -0.00014 -0.00010 -0.00028 -0.00002 73 2PZ 0.00000 0.00000 -0.00004 -0.00010 0.00001 74 3S -0.00001 -0.00001 -0.00114 0.00107 -0.00069 75 3PX 0.00003 -0.00068 0.00058 -0.00143 -0.00081 76 3PY 0.00010 -0.00301 -0.00164 -0.00331 -0.00028 77 3PZ 0.00000 -0.00001 -0.00089 -0.00142 -0.00040 78 4XX 0.00000 0.00000 -0.00001 -0.00004 0.00002 79 4YY 0.00000 -0.00003 -0.00002 -0.00005 0.00002 80 4ZZ 0.00000 0.00000 0.00001 -0.00002 0.00000 81 4XY 0.00000 0.00002 0.00002 0.00010 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 83 4YZ 0.00000 0.00001 0.00001 0.00004 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00003 87 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 88 2PZ 0.00000 -0.00001 -0.00002 0.00000 -0.00003 89 3S 0.00000 -0.00001 -0.00016 -0.00012 -0.00032 90 3PX 0.00001 -0.00032 -0.00020 0.00015 -0.00159 91 3PY 0.00000 -0.00004 -0.00025 0.00002 -0.00061 92 3PZ 0.00002 -0.00034 -0.00100 0.00001 -0.00159 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00001 -0.00002 0.00000 -0.00005 101 2PX 0.00000 -0.00002 -0.00001 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 -0.00004 -0.00006 0.00000 -0.00010 104 3S 0.00001 -0.00009 0.00021 0.00000 -0.00006 105 3PX 0.00003 -0.00061 -0.00021 0.00000 -0.00082 106 3PY 0.00000 0.00000 0.00000 0.00016 0.00000 107 3PZ 0.00005 -0.00103 -0.00061 0.00000 -0.00146 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00002 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 -0.00021 0.00016 -0.00003 0.00026 116 2PX -0.00001 0.00045 0.00303 0.00045 0.00288 117 2PY 0.00000 0.00007 0.00065 -0.00002 0.00038 118 2PZ 0.00000 0.00023 0.00206 0.00019 0.00123 119 3S 0.00009 -0.00042 0.00079 -0.00006 0.00331 120 3PX 0.00003 0.00022 0.00633 0.00099 0.00876 121 3PY -0.00003 0.00049 0.00133 -0.00007 0.00159 122 3PZ -0.00016 0.00163 0.00765 0.00146 0.00194 123 4XX 0.00000 0.00004 0.00007 0.00004 0.00012 124 4YY 0.00000 -0.00001 -0.00003 0.00000 -0.00001 125 4ZZ 0.00000 0.00001 0.00005 0.00002 -0.00002 126 4XY 0.00000 0.00001 0.00004 0.00000 0.00004 127 4XZ 0.00000 0.00008 0.00022 0.00006 0.00007 128 4YZ 0.00000 0.00001 0.00004 0.00000 0.00002 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 -0.00001 -0.00005 0.00000 0.00000 131 2PX 0.00000 -0.00004 -0.00015 0.00000 -0.00001 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00004 -0.00081 -0.00106 -0.00003 -0.00010 135 3PX 0.00009 -0.00137 -0.00054 -0.00003 -0.00024 136 3PY 0.00000 0.00001 0.00007 -0.00016 0.00000 137 3PZ 0.00001 -0.00007 -0.00002 0.00000 -0.00022 138 4XX 0.00000 0.00000 0.00004 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 146 2PX 0.00000 0.00000 -0.00002 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00000 -0.00006 -0.00094 0.00007 -0.00011 150 3PX 0.00000 0.00000 -0.00036 -0.00001 -0.00002 151 3PY 0.00000 -0.00001 -0.00006 -0.00003 0.00001 152 3PZ 0.00000 0.00001 0.00008 0.00001 -0.00007 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 -0.00001 0.00000 -0.00001 161 2PX 0.00000 -0.00001 0.00000 -0.00002 -0.00001 162 2PY 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 163 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 164 3S 0.00000 -0.00013 0.00010 -0.00016 -0.00011 165 3PX 0.00001 -0.00028 -0.00023 -0.00060 -0.00058 166 3PY 0.00000 -0.00014 0.00046 0.00003 0.00025 167 3PZ 0.00001 -0.00025 -0.00002 -0.00070 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00002 0.00003 0.00000 0.00013 178 18 H 1S 0.00000 -0.00001 -0.00003 -0.00003 -0.00001 179 2S 0.00002 -0.00037 -0.00091 -0.00095 -0.00047 180 19 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 181 2S 0.00001 -0.00014 -0.00070 0.00000 0.00020 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00003 0.00009 -0.00002 -0.00002 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00002 0.00000 0.00008 0.00001 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00002 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00003 0.00016 0.00001 0.00002 36 37 38 39 40 36 3S 0.31733 37 3PX 0.00000 0.09926 38 3PY 0.00000 0.00000 0.05250 39 3PZ 0.00000 0.00000 0.00000 0.10079 40 4XX -0.00580 0.00000 0.00000 0.00000 0.00279 41 4YY 0.00065 0.00000 0.00000 0.00000 -0.00032 42 4ZZ -0.00362 0.00000 0.00000 0.00000 -0.00014 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00020 0.00014 -0.00008 0.00020 0.00000 47 2S 0.00139 0.00098 -0.00027 0.00093 0.00008 48 5 H 1S -0.00373 -0.00007 -0.00411 0.00000 0.00000 49 2S -0.01292 -0.00012 -0.00998 -0.00028 0.00026 50 6 H 1S 0.05124 0.00404 0.01224 0.02206 -0.00146 51 2S 0.02964 -0.00037 0.00788 0.02380 -0.00268 52 7 H 1S 0.00008 0.00028 -0.00002 0.00003 0.00000 53 2S -0.00009 0.00331 0.00025 -0.00055 -0.00010 54 8 O 1S 0.00139 0.00022 -0.00029 0.00040 -0.00006 55 2S -0.02084 -0.00404 0.00311 -0.00487 0.00151 56 2PX 0.00470 0.00139 0.00125 0.00396 -0.00066 57 2PY 0.00326 -0.00022 0.00483 0.00030 0.00110 58 2PZ 0.00458 0.00770 0.00089 -0.00148 0.00373 59 3S -0.06870 -0.00669 0.00313 -0.01218 0.00241 60 3PX 0.00388 -0.00058 0.00099 0.00297 -0.00156 61 3PY 0.00897 -0.00057 0.01227 0.00081 0.00168 62 3PZ 0.01097 0.00931 0.00179 -0.00778 0.00590 63 4XX 0.00214 -0.00106 0.00054 0.00115 -0.00006 64 4YY 0.00077 -0.00001 -0.00025 0.00026 0.00011 65 4ZZ 0.00050 0.00104 0.00009 -0.00044 -0.00001 66 4XY 0.00024 0.00002 0.00018 0.00008 -0.00003 67 4XZ 0.00034 0.00002 0.00002 0.00014 0.00004 68 4YZ 0.00011 0.00019 0.00008 0.00001 0.00015 69 9 O 1S -0.00013 0.00002 -0.00014 -0.00001 0.00000 70 2S 0.00201 -0.00029 0.00152 0.00038 0.00000 71 2PX -0.00051 0.00031 -0.00035 -0.00009 0.00000 72 2PY -0.00409 0.00074 -0.00404 0.00076 0.00000 73 2PZ 0.00004 -0.00067 -0.00095 -0.00043 0.00000 74 3S 0.01258 -0.00204 0.01008 -0.00082 -0.00008 75 3PX -0.00224 -0.00029 -0.00051 -0.00095 -0.00004 76 3PY -0.01632 0.00152 -0.01024 0.00234 -0.00009 77 3PZ 0.00063 -0.00269 -0.00332 -0.00323 0.00005 78 4XX 0.00000 -0.00005 -0.00022 0.00015 0.00000 79 4YY -0.00057 0.00000 -0.00053 0.00016 0.00000 80 4ZZ -0.00011 0.00008 -0.00014 -0.00003 0.00000 81 4XY -0.00001 0.00003 0.00006 0.00000 0.00000 82 4XZ 0.00000 0.00000 -0.00002 -0.00001 0.00000 83 4YZ 0.00001 0.00001 0.00002 0.00000 0.00000 84 10 C 1S 0.00001 0.00000 0.00000 0.00001 0.00000 85 2S -0.00029 -0.00001 -0.00018 -0.00034 0.00000 86 2PX -0.00025 -0.00021 0.00040 -0.00111 0.00000 87 2PY -0.00006 -0.00025 0.00006 -0.00014 0.00000 88 2PZ -0.00076 -0.00064 -0.00004 -0.00150 0.00000 89 3S -0.00137 -0.00085 -0.00060 -0.00140 -0.00001 90 3PX -0.00201 0.00035 0.00170 -0.00578 -0.00002 91 3PY -0.00061 -0.00127 0.00008 -0.00167 -0.00001 92 3PZ -0.00297 -0.00405 0.00132 -0.00532 -0.00003 93 4XX 0.00001 0.00000 0.00000 0.00001 0.00000 94 4YY 0.00001 -0.00001 0.00001 0.00001 0.00000 95 4ZZ -0.00001 0.00001 -0.00002 0.00003 0.00000 96 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 97 4XZ 0.00001 0.00000 0.00000 0.00001 0.00000 98 4YZ 0.00001 -0.00001 0.00001 0.00002 0.00000 99 11 C 1S 0.00001 0.00002 0.00000 0.00007 0.00000 100 2S 0.00020 -0.00076 0.00000 -0.00059 0.00000 101 2PX -0.00047 -0.00013 0.00000 -0.00077 0.00000 102 2PY 0.00000 0.00000 -0.00005 0.00000 0.00000 103 2PZ 0.00027 -0.00204 -0.00001 -0.00030 0.00000 104 3S 0.00092 0.00102 0.00000 0.00017 -0.00005 105 3PX -0.00255 0.00031 0.00000 -0.00388 0.00002 106 3PY 0.00000 0.00000 -0.00011 0.00000 0.00000 107 3PZ -0.00279 -0.00315 -0.00001 -0.00336 -0.00010 108 4XX -0.00001 -0.00001 0.00000 -0.00008 0.00000 109 4YY -0.00004 -0.00004 0.00000 -0.00009 0.00000 110 4ZZ 0.00011 0.00019 0.00000 0.00031 0.00000 111 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 112 4XZ 0.00002 0.00002 0.00000 0.00013 0.00000 113 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 114 12 C 1S 0.00019 0.00012 0.00002 0.00000 0.00000 115 2S 0.00029 -0.00169 -0.00074 0.00158 0.00006 116 2PX 0.00460 0.00512 0.00208 0.00947 0.00009 117 2PY 0.00173 0.00186 0.00040 0.00127 0.00004 118 2PZ 0.00043 0.00770 0.00164 0.00119 0.00017 119 3S 0.00510 -0.00093 -0.00037 0.00746 0.00083 120 3PX 0.00666 0.00519 0.00357 0.01398 0.00048 121 3PY 0.00275 0.00187 -0.00004 0.00240 0.00027 122 3PZ 0.00512 0.01336 0.00296 -0.00060 0.00084 123 4XX 0.00023 0.00045 0.00016 0.00034 0.00000 124 4YY -0.00026 -0.00031 0.00000 -0.00010 0.00000 125 4ZZ 0.00013 0.00028 -0.00003 -0.00001 0.00000 126 4XY 0.00005 0.00004 0.00000 0.00008 0.00000 127 4XZ 0.00024 0.00028 0.00010 0.00009 -0.00001 128 4YZ 0.00002 0.00010 -0.00002 0.00001 0.00000 129 13 C 1S 0.00002 0.00006 0.00000 0.00000 0.00000 130 2S -0.00055 -0.00058 -0.00002 -0.00015 0.00000 131 2PX -0.00145 -0.00096 -0.00007 -0.00041 0.00002 132 2PY 0.00001 -0.00001 -0.00007 0.00000 0.00000 133 2PZ -0.00015 -0.00002 -0.00001 -0.00008 0.00000 134 3S -0.00379 -0.00359 -0.00009 -0.00072 0.00000 135 3PX -0.00530 -0.00076 -0.00013 -0.00092 0.00015 136 3PY 0.00012 0.00012 -0.00042 0.00001 0.00000 137 3PZ -0.00036 -0.00004 -0.00001 -0.00082 0.00004 138 4XX 0.00021 0.00051 0.00001 0.00009 0.00000 139 4YY -0.00003 -0.00012 0.00000 -0.00001 0.00000 140 4ZZ -0.00004 -0.00014 0.00000 -0.00001 0.00000 141 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 142 4XZ 0.00001 0.00003 0.00000 -0.00002 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00001 0.00002 0.00000 0.00000 0.00000 145 2S -0.00013 -0.00061 0.00004 -0.00005 0.00000 146 2PX -0.00028 -0.00079 -0.00010 -0.00009 0.00000 147 2PY -0.00006 -0.00006 -0.00001 -0.00004 0.00000 148 2PZ 0.00003 0.00007 -0.00002 -0.00005 0.00000 149 3S -0.00164 -0.00560 0.00096 -0.00070 -0.00002 150 3PX -0.00044 -0.00128 -0.00015 -0.00014 0.00002 151 3PY -0.00054 0.00027 -0.00012 -0.00002 0.00001 152 3PZ 0.00018 0.00033 -0.00007 -0.00044 0.00000 153 4XX 0.00000 0.00003 0.00000 0.00001 0.00000 154 4YY 0.00000 -0.00002 0.00001 0.00000 0.00000 155 4ZZ 0.00000 0.00001 -0.00001 0.00000 0.00000 156 4XY -0.00001 0.00001 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00001 0.00000 -0.00001 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 160 2S -0.00045 -0.00034 -0.00026 -0.00050 0.00000 161 2PX -0.00015 -0.00004 0.00007 -0.00014 0.00000 162 2PY -0.00095 -0.00022 -0.00062 -0.00021 0.00000 163 2PZ 0.00006 -0.00047 0.00039 0.00004 0.00000 164 3S -0.00177 0.00010 -0.00123 -0.00073 0.00000 165 3PX -0.00094 -0.00059 0.00116 -0.00159 -0.00002 166 3PY -0.00113 0.00097 -0.00044 0.00065 0.00003 167 3PZ -0.00043 -0.00094 -0.00006 -0.00004 0.00000 168 4XX -0.00001 -0.00002 0.00002 0.00002 0.00000 169 4YY 0.00004 -0.00001 0.00005 -0.00001 0.00000 170 4ZZ 0.00001 0.00007 -0.00006 0.00003 0.00000 171 4XY 0.00000 0.00001 0.00000 0.00001 0.00000 172 4XZ 0.00002 0.00004 -0.00003 0.00002 0.00000 173 4YZ 0.00001 0.00001 0.00001 0.00001 0.00000 174 16 H 1S 0.00001 0.00000 0.00001 0.00001 0.00000 175 2S 0.00019 -0.00005 0.00018 0.00019 0.00000 176 17 H 1S -0.00001 0.00004 0.00002 -0.00003 0.00000 177 2S -0.00027 0.00048 0.00021 0.00005 0.00000 178 18 H 1S -0.00086 -0.00095 0.00036 -0.00025 0.00000 179 2S -0.00526 -0.00376 0.00076 -0.00182 -0.00006 180 19 H 1S -0.00053 -0.00048 -0.00017 0.00010 0.00000 181 2S -0.00250 -0.00217 -0.00065 0.00063 -0.00006 182 20 H 1S 0.00003 0.00002 -0.00005 -0.00001 0.00000 183 2S 0.00050 0.00095 -0.00070 -0.00016 0.00001 184 21 H 1S 0.00003 0.00000 0.00005 -0.00001 0.00000 185 2S 0.00067 0.00005 0.00074 0.00002 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00005 0.00033 0.00002 0.00007 0.00000 188 23 H 1S 0.00002 0.00004 0.00001 0.00001 0.00000 189 2S 0.00068 0.00146 0.00014 0.00034 0.00000 41 42 43 44 45 41 4YY 0.00119 42 4ZZ -0.00005 0.00147 43 4XY 0.00000 0.00000 0.00154 44 4XZ 0.00000 0.00000 0.00000 0.00159 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00176 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00012 -0.00001 -0.00005 0.00000 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00003 49 2S -0.00032 0.00024 0.00001 0.00001 0.00019 50 6 H 1S 0.00012 0.00129 0.00087 0.00053 0.00373 51 2S 0.00014 0.00239 0.00017 0.00010 0.00067 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00001 0.00003 0.00000 0.00001 -0.00001 54 8 O 1S 0.00000 0.00000 -0.00005 -0.00006 -0.00002 55 2S -0.00016 -0.00001 0.00098 0.00127 0.00040 56 2PX -0.00043 0.00089 0.00071 0.00313 0.00088 57 2PY 0.00014 0.00010 0.00022 0.00094 0.00011 58 2PZ -0.00025 -0.00025 0.00102 -0.00018 -0.00003 59 3S -0.00001 -0.00012 0.00120 0.00092 0.00062 60 3PX -0.00129 0.00280 0.00014 0.00121 0.00055 61 3PY -0.00053 0.00019 0.00072 0.00068 0.00036 62 3PZ -0.00084 -0.00159 0.00063 0.00019 0.00005 63 4XX -0.00001 0.00005 0.00003 0.00006 -0.00001 64 4YY -0.00004 0.00001 0.00002 0.00008 0.00001 65 4ZZ 0.00001 0.00000 -0.00001 -0.00001 0.00000 66 4XY 0.00001 0.00001 -0.00001 0.00014 -0.00002 67 4XZ -0.00002 -0.00001 0.00003 0.00003 -0.00001 68 4YZ 0.00000 -0.00001 -0.00002 -0.00001 0.00000 69 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00001 0.00000 0.00001 0.00000 0.00001 72 2PY 0.00002 0.00000 0.00001 0.00000 0.00001 73 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 74 3S 0.00012 0.00002 0.00001 -0.00002 0.00001 75 3PX 0.00012 0.00007 0.00010 0.00000 0.00007 76 3PY 0.00034 0.00001 0.00016 -0.00003 0.00008 77 3PZ 0.00003 -0.00003 0.00003 0.00001 -0.00002 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00001 0.00000 -0.00002 0.00000 90 3PX 0.00000 0.00007 0.00000 0.00000 -0.00001 91 3PY 0.00001 0.00000 0.00000 -0.00001 0.00001 92 3PZ -0.00002 0.00008 0.00000 -0.00001 -0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 104 3S -0.00001 0.00011 0.00000 -0.00001 0.00000 105 3PX -0.00004 0.00017 0.00000 0.00004 0.00000 106 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00004 107 3PZ -0.00004 0.00029 0.00000 0.00008 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S -0.00001 0.00000 0.00002 0.00008 0.00002 116 2PX -0.00002 -0.00001 0.00004 0.00023 0.00002 117 2PY 0.00000 0.00001 0.00000 0.00005 0.00000 118 2PZ -0.00001 -0.00003 0.00004 0.00010 0.00001 119 3S -0.00021 -0.00033 0.00000 0.00024 0.00004 120 3PX -0.00021 -0.00004 0.00005 0.00033 0.00011 121 3PY -0.00005 -0.00013 0.00005 0.00009 0.00001 122 3PZ -0.00022 -0.00017 0.00007 0.00010 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00003 0.00000 0.00001 0.00000 135 3PX 0.00001 -0.00002 0.00000 0.00001 0.00000 136 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 137 3PZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00000 0.00001 -0.00001 -0.00001 0.00000 150 3PX -0.00002 0.00001 -0.00001 0.00000 0.00000 151 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 152 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 3S 0.00002 -0.00001 0.00001 0.00001 0.00003 165 3PX 0.00002 0.00000 0.00005 -0.00002 0.00008 166 3PY 0.00001 -0.00003 0.00003 0.00002 0.00003 167 3PZ 0.00001 -0.00001 0.00006 -0.00001 0.00002 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00011 -0.00003 0.00000 -0.00001 0.00003 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00001 0.00002 0.00000 0.00003 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 H 1S 0.22308 47 2S 0.11455 0.17389 48 5 H 1S 0.00000 -0.00001 0.21633 49 2S -0.00001 -0.00033 0.10364 0.13908 50 6 H 1S 0.00000 -0.00001 0.00000 -0.00015 0.21633 51 2S -0.00001 -0.00033 -0.00015 -0.00131 0.10364 52 7 H 1S -0.00058 -0.01033 0.00000 0.00000 0.00000 53 2S -0.01052 -0.03825 0.00000 0.00007 0.00000 54 8 O 1S 0.00000 0.00004 0.00000 0.00000 0.00000 55 2S -0.00004 -0.00057 0.00000 0.00002 -0.00006 56 2PX 0.00002 0.00078 0.00000 0.00007 -0.00004 57 2PY -0.00003 -0.00108 0.00000 0.00013 -0.00001 58 2PZ -0.00024 -0.00659 0.00000 0.00000 -0.00014 59 3S -0.00168 -0.00388 0.00001 0.00005 -0.00289 60 3PX 0.00059 0.00384 0.00002 0.00060 -0.00009 61 3PY -0.00057 -0.00368 0.00003 0.00116 -0.00014 62 3PZ -0.00580 -0.02608 0.00000 -0.00002 -0.00282 63 4XX -0.00001 -0.00022 0.00000 0.00000 0.00004 64 4YY 0.00000 -0.00021 0.00000 0.00002 0.00000 65 4ZZ 0.00008 0.00070 0.00000 -0.00001 0.00006 66 4XY 0.00000 0.00002 0.00000 0.00000 0.00001 67 4XZ 0.00002 0.00005 0.00000 0.00000 0.00007 68 4YZ 0.00002 -0.00013 0.00000 0.00000 0.00001 69 9 O 1S 0.00000 0.00004 0.00000 0.00015 0.00000 70 2S -0.00004 -0.00057 -0.00006 -0.00219 0.00000 71 2PX 0.00002 0.00078 -0.00004 -0.00058 0.00000 72 2PY -0.00003 -0.00109 -0.00001 -0.00015 0.00000 73 2PZ -0.00024 -0.00658 -0.00014 -0.00327 0.00000 74 3S -0.00168 -0.00387 -0.00289 -0.01223 0.00001 75 3PX 0.00059 0.00383 -0.00009 0.00108 0.00002 76 3PY -0.00057 -0.00370 -0.00014 -0.00039 0.00003 77 3PZ -0.00580 -0.02607 -0.00282 -0.01204 0.00000 78 4XX -0.00001 -0.00022 0.00004 0.00008 0.00000 79 4YY 0.00000 -0.00021 0.00000 0.00015 0.00000 80 4ZZ 0.00008 0.00070 0.00006 0.00042 0.00000 81 4XY 0.00000 0.00002 0.00001 0.00003 0.00000 82 4XZ 0.00002 0.00005 0.00007 0.00010 0.00000 83 4YZ 0.00002 -0.00013 0.00001 0.00004 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 -0.00001 0.00000 0.00007 0.00000 86 2PX 0.00000 0.00050 0.00000 -0.00008 0.00000 87 2PY 0.00000 -0.00004 0.00000 0.00001 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00005 0.00000 89 3S -0.00015 -0.00179 0.00003 0.00037 0.00001 90 3PX -0.00044 0.00120 -0.00006 -0.00054 0.00001 91 3PY 0.00001 -0.00005 0.00004 0.00033 0.00001 92 3PZ 0.00000 -0.00002 -0.00003 0.00004 0.00002 93 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00002 0.00000 -0.00002 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00050 0.00000 0.00002 0.00000 102 2PY 0.00000 -0.00004 0.00000 0.00001 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 104 3S -0.00015 -0.00179 0.00001 0.00020 0.00003 105 3PX -0.00044 0.00120 0.00001 0.00026 -0.00006 106 3PY 0.00001 -0.00005 0.00001 0.00032 0.00004 107 3PZ 0.00000 -0.00002 0.00002 0.00051 -0.00003 108 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00001 0.00000 0.00002 -0.00004 116 2PX 0.00000 0.00007 0.00000 0.00005 -0.00006 117 2PY 0.00000 0.00001 0.00000 0.00006 0.00000 118 2PZ 0.00000 -0.00002 0.00000 0.00009 -0.00013 119 3S 0.00002 0.00066 0.00001 0.00026 -0.00147 120 3PX 0.00001 0.00050 0.00004 0.00073 -0.00163 121 3PY 0.00002 0.00041 0.00000 0.00006 0.00004 122 3PZ -0.00001 -0.00027 0.00004 0.00092 -0.00098 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00003 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00001 -0.00001 132 2PY 0.00000 0.00000 0.00000 -0.00002 0.00000 133 2PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 134 3S 0.00000 -0.00002 0.00002 0.00066 -0.00046 135 3PX 0.00000 -0.00001 -0.00001 -0.00021 -0.00025 136 3PY 0.00000 0.00000 0.00000 -0.00007 -0.00009 137 3PZ 0.00000 -0.00002 -0.00001 -0.00023 -0.00032 138 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 -0.00018 0.00000 146 2PX 0.00000 0.00000 -0.00001 -0.00007 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00004 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00025 0.00000 149 3S 0.00000 -0.00002 -0.00046 -0.00187 0.00002 150 3PX 0.00000 -0.00001 -0.00025 0.00064 -0.00001 151 3PY 0.00000 0.00000 -0.00009 0.00010 0.00000 152 3PZ 0.00000 -0.00002 -0.00032 -0.00029 -0.00001 153 4XX 0.00000 0.00000 0.00000 -0.00011 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00007 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00006 0.00000 160 2S 0.00000 0.00001 -0.00004 -0.00094 0.00000 161 2PX 0.00000 0.00007 -0.00006 -0.00198 0.00000 162 2PY 0.00000 0.00001 0.00000 0.00002 0.00000 163 2PZ 0.00000 -0.00002 -0.00013 -0.00351 0.00000 164 3S 0.00002 0.00066 -0.00148 -0.00766 0.00001 165 3PX 0.00001 0.00050 -0.00163 -0.00799 0.00004 166 3PY 0.00002 0.00041 0.00004 0.00016 0.00000 167 3PZ -0.00001 -0.00027 -0.00098 -0.00894 0.00004 168 4XX 0.00000 0.00000 0.00000 -0.00008 0.00000 169 4YY 0.00000 0.00000 0.00000 -0.00004 0.00000 170 4ZZ 0.00000 0.00000 0.00001 0.00022 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00001 0.00006 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00013 0.00000 0.00000 0.00000 175 2S 0.00004 0.00095 0.00000 -0.00017 0.00000 176 17 H 1S 0.00000 0.00013 0.00000 0.00000 0.00000 177 2S 0.00004 0.00095 0.00000 0.00001 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 179 2S 0.00000 -0.00001 0.00000 -0.00006 -0.00034 180 19 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 181 2S 0.00000 0.00000 -0.00001 -0.00055 0.00067 182 20 H 1S 0.00000 0.00000 0.00000 0.00089 0.00000 183 2S 0.00000 0.00000 0.00067 0.00707 -0.00001 184 21 H 1S 0.00000 0.00000 -0.00001 -0.00024 0.00000 185 2S 0.00000 -0.00001 -0.00034 0.00005 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 187 2S 0.00000 0.00000 0.00001 -0.00034 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 0.00001 51 52 53 54 55 51 2S 0.13906 52 7 H 1S 0.00000 0.22324 53 2S 0.00007 0.11443 0.16801 54 8 O 1S 0.00015 0.00000 0.00005 2.07617 55 2S -0.00219 -0.00005 -0.00099 -0.04172 0.50326 56 2PX -0.00058 -0.00021 -0.00515 0.00000 0.00000 57 2PY -0.00015 -0.00004 -0.00128 0.00000 0.00000 58 2PZ -0.00327 0.00002 0.00057 0.00000 0.00000 59 3S -0.01223 -0.00172 -0.00258 -0.04186 0.45924 60 3PX 0.00107 -0.00480 -0.02014 0.00000 0.00000 61 3PY -0.00039 -0.00061 -0.00400 0.00000 0.00000 62 3PZ -0.01203 0.00046 0.00267 0.00000 0.00000 63 4XX 0.00008 0.00010 0.00073 -0.00052 -0.00122 64 4YY 0.00015 0.00000 -0.00033 -0.00042 -0.00451 65 4ZZ 0.00042 -0.00001 -0.00020 -0.00044 -0.00397 66 4XY 0.00003 0.00003 -0.00008 0.00000 0.00000 67 4XZ 0.00010 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00004 0.00000 0.00001 0.00000 0.00000 69 9 O 1S 0.00000 0.00000 0.00005 0.00000 0.00000 70 2S 0.00002 -0.00005 -0.00099 0.00000 0.00000 71 2PX 0.00007 -0.00021 -0.00515 0.00000 0.00000 72 2PY 0.00013 -0.00004 -0.00128 0.00000 -0.00001 73 2PZ 0.00000 0.00002 0.00057 0.00000 0.00000 74 3S 0.00004 -0.00172 -0.00258 -0.00001 0.00033 75 3PX 0.00060 -0.00480 -0.02013 0.00000 0.00000 76 3PY 0.00116 -0.00061 -0.00400 0.00002 -0.00053 77 3PZ -0.00002 0.00046 0.00266 0.00000 0.00000 78 4XX 0.00000 0.00010 0.00073 0.00000 0.00000 79 4YY 0.00002 0.00000 -0.00033 0.00000 0.00000 80 4ZZ -0.00001 -0.00001 -0.00020 0.00000 0.00000 81 4XY 0.00000 0.00003 -0.00008 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00002 0.00000 0.00001 0.00000 0.00000 87 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00002 0.00000 0.00000 0.00000 0.00000 89 3S 0.00020 0.00000 0.00004 0.00000 0.00002 90 3PX 0.00026 0.00000 0.00032 0.00000 -0.00001 91 3PY 0.00032 0.00000 0.00001 0.00000 0.00001 92 3PZ 0.00051 0.00000 0.00008 0.00000 0.00002 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00007 0.00000 0.00000 0.00000 0.00000 101 2PX -0.00008 0.00000 0.00001 0.00000 0.00000 102 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00005 0.00000 0.00000 0.00000 0.00000 104 3S 0.00036 0.00000 0.00004 0.00000 -0.00010 105 3PX -0.00054 0.00000 0.00032 0.00000 -0.00008 106 3PY 0.00033 0.00000 0.00001 0.00000 0.00000 107 3PZ 0.00004 0.00000 0.00008 0.00001 -0.00013 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ -0.00002 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00006 0.00000 0.00000 0.00000 0.00000 115 2S -0.00093 0.00000 0.00000 0.00000 0.00000 116 2PX -0.00198 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 118 2PZ -0.00350 0.00000 0.00000 0.00000 0.00000 119 3S -0.00764 0.00000 -0.00005 0.00000 0.00010 120 3PX -0.00799 0.00000 -0.00005 0.00000 -0.00012 121 3PY 0.00015 0.00000 -0.00003 0.00000 0.00004 122 3PZ -0.00894 0.00000 -0.00001 0.00001 -0.00009 123 4XX -0.00008 0.00000 0.00000 0.00000 0.00000 124 4YY -0.00004 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00022 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00006 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S -0.00018 0.00000 0.00000 0.00000 0.00000 131 2PX -0.00007 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00004 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00025 0.00000 0.00000 0.00000 0.00000 134 3S -0.00187 0.00000 0.00000 0.00000 0.00000 135 3PX 0.00064 0.00000 0.00000 0.00000 0.00000 136 3PY 0.00010 0.00000 0.00000 0.00000 0.00000 137 3PZ -0.00029 0.00000 0.00000 0.00000 0.00000 138 4XX -0.00011 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00007 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00003 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 147 2PY -0.00002 0.00000 0.00000 0.00000 0.00000 148 2PZ -0.00003 0.00000 0.00000 0.00000 0.00000 149 3S 0.00067 0.00000 0.00000 0.00000 0.00000 150 3PX -0.00021 0.00000 0.00000 0.00000 0.00000 151 3PY -0.00007 0.00000 0.00000 0.00000 0.00000 152 3PZ -0.00023 0.00000 0.00000 0.00000 0.00000 153 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00002 0.00000 0.00000 0.00000 0.00000 161 2PX 0.00005 0.00000 0.00000 0.00000 0.00000 162 2PY 0.00006 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00009 0.00000 0.00000 0.00000 0.00000 164 3S 0.00026 0.00000 -0.00005 0.00000 -0.00001 165 3PX 0.00073 0.00000 -0.00005 0.00000 0.00001 166 3PY 0.00006 0.00000 -0.00003 0.00000 -0.00001 167 3PZ 0.00092 0.00000 -0.00001 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00001 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S -0.00017 0.00000 0.00000 0.00000 -0.00001 178 18 H 1S -0.00024 0.00000 0.00000 0.00000 0.00000 179 2S 0.00005 0.00000 0.00000 0.00000 0.00009 180 19 H 1S 0.00089 0.00000 0.00000 0.00000 0.00000 181 2S 0.00707 0.00000 0.00000 0.00000 0.00000 182 20 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 183 2S -0.00055 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S -0.00006 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00002 0.00000 0.00000 0.00000 0.00000 188 23 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 189 2S -0.00034 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 2PX 0.62838 57 2PY 0.00000 0.65655 58 2PZ 0.00000 0.00000 0.73527 59 3S 0.00000 0.00000 0.00000 0.77284 60 3PX 0.19521 0.00000 0.00000 0.00000 0.25207 61 3PY 0.00000 0.21215 0.00000 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.24566 0.00000 0.00000 63 4XX 0.00000 0.00000 0.00000 -0.00257 0.00000 64 4YY 0.00000 0.00000 0.00000 -0.01265 0.00000 65 4ZZ 0.00000 0.00000 0.00000 -0.00592 0.00000 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 70 2S 0.00000 -0.00001 0.00000 0.00033 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 -0.00006 72 2PY 0.00000 -0.00007 0.00000 -0.00094 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 -0.00094 0.00000 0.00578 0.00000 75 3PX -0.00006 0.00000 0.00000 0.00000 -0.00040 76 3PY 0.00000 -0.00573 0.00000 -0.00440 0.00000 77 3PZ 0.00000 0.00000 0.00008 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 79 4YY 0.00000 0.00001 0.00000 -0.00025 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00001 86 2PX 0.00000 0.00000 0.00000 -0.00001 0.00004 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 89 3S 0.00001 0.00000 0.00000 0.00017 0.00011 90 3PX 0.00006 -0.00002 0.00010 -0.00013 0.00073 91 3PY 0.00000 -0.00001 0.00000 -0.00001 0.00007 92 3PZ 0.00005 0.00000 0.00002 0.00011 0.00049 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 -0.00004 -0.00012 101 2PX 0.00000 0.00000 0.00000 -0.00014 -0.00028 102 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 103 2PZ 0.00000 0.00000 0.00000 -0.00011 -0.00020 104 3S 0.00018 0.00001 0.00029 -0.00057 0.00160 105 3PX -0.00018 -0.00004 0.00008 -0.00076 -0.00068 106 3PY -0.00001 -0.00001 -0.00003 0.00000 -0.00007 107 3PZ 0.00017 -0.00003 0.00031 -0.00062 0.00121 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00003 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 -0.00001 -0.00004 111 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 112 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 115 2S 0.00000 0.00000 0.00000 -0.00011 -0.00045 116 2PX -0.00003 0.00000 -0.00001 -0.00058 -0.00250 117 2PY 0.00000 0.00000 0.00000 0.00000 -0.00005 118 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00023 119 3S -0.00087 -0.00003 -0.00029 -0.00076 -0.00682 120 3PX -0.00198 0.00004 -0.00035 -0.00178 -0.01004 121 3PY -0.00011 -0.00004 -0.00004 0.00010 -0.00059 122 3PZ -0.00039 -0.00001 0.00022 -0.00063 -0.00203 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00012 124 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00001 0.00002 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00001 0.00000 0.00000 0.00007 0.00023 135 3PX 0.00000 0.00000 0.00000 0.00023 0.00022 136 3PY 0.00000 0.00000 0.00000 0.00002 0.00005 137 3PZ 0.00000 0.00000 0.00000 0.00000 0.00005 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00000 0.00000 0.00000 0.00001 0.00010 150 3PX 0.00000 0.00000 0.00000 0.00001 0.00003 151 3PY 0.00000 0.00000 0.00000 0.00001 0.00002 152 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 3S -0.00001 -0.00001 0.00000 -0.00009 -0.00004 165 3PX 0.00002 0.00001 0.00000 0.00003 0.00025 166 3PY -0.00002 0.00000 0.00000 -0.00010 -0.00023 167 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00002 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 -0.00001 -0.00002 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 177 2S 0.00000 0.00000 0.00000 0.00024 0.00005 178 18 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00005 179 2S 0.00003 0.00008 0.00001 0.00068 0.00025 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00001 0.00000 0.00000 0.00004 0.00020 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 -0.00001 -0.00003 61 62 63 64 65 61 3PY 0.27436 62 3PZ 0.00000 0.33504 63 4XX 0.00000 0.00000 0.00095 64 4YY 0.00000 0.00000 -0.00008 0.00288 65 4ZZ 0.00000 0.00000 0.00001 -0.00005 0.00071 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00002 0.00000 0.00000 0.00000 0.00000 70 2S -0.00053 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY -0.00573 0.00000 0.00000 0.00001 0.00000 73 2PZ 0.00000 0.00008 0.00000 0.00000 0.00000 74 3S -0.00440 0.00000 -0.00001 -0.00025 0.00001 75 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 3PY -0.02410 0.00000 -0.00008 0.00004 -0.00005 77 3PZ 0.00000 0.00110 0.00000 0.00000 0.00000 78 4XX -0.00008 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00004 0.00000 0.00000 0.00003 0.00000 80 4ZZ -0.00005 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX -0.00003 0.00006 0.00000 0.00000 0.00000 87 2PY -0.00001 0.00001 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 89 3S 0.00008 0.00001 0.00000 0.00000 0.00000 90 3PX -0.00038 0.00118 -0.00001 -0.00001 0.00002 91 3PY -0.00006 0.00006 0.00000 0.00000 0.00001 92 3PZ -0.00003 0.00020 -0.00001 0.00000 0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00008 0.00000 0.00000 0.00000 101 2PX -0.00004 -0.00008 0.00000 0.00000 0.00000 102 2PY -0.00001 -0.00001 0.00000 0.00000 0.00000 103 2PZ -0.00003 0.00003 0.00000 0.00000 0.00000 104 3S 0.00005 0.00200 0.00002 0.00000 -0.00001 105 3PX -0.00039 0.00099 -0.00001 -0.00005 0.00003 106 3PY -0.00006 -0.00014 0.00000 0.00000 0.00000 107 3PZ -0.00021 0.00138 0.00000 -0.00002 0.00001 108 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 111 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 -0.00006 0.00000 0.00000 0.00000 116 2PX 0.00000 -0.00049 0.00001 0.00000 0.00000 117 2PY -0.00002 -0.00001 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00011 0.00000 0.00000 0.00000 119 3S -0.00016 -0.00190 -0.00001 0.00004 0.00001 120 3PX 0.00021 -0.00202 0.00020 -0.00006 -0.00005 121 3PY -0.00032 -0.00017 0.00000 0.00000 0.00000 122 3PZ -0.00006 0.00198 0.00003 0.00001 0.00000 123 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S -0.00003 -0.00003 0.00000 0.00000 0.00000 135 3PX -0.00004 -0.00003 -0.00001 0.00000 0.00000 136 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00010 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00001 -0.00001 0.00000 0.00000 0.00000 150 3PX 0.00004 0.00000 0.00000 0.00000 0.00000 151 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 152 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 3S -0.00009 -0.00001 0.00000 0.00000 0.00000 165 3PX 0.00008 0.00003 0.00000 0.00000 0.00000 166 3PY 0.00002 -0.00006 0.00000 0.00000 0.00000 167 3PZ 0.00001 0.00003 0.00000 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00001 -0.00003 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 -0.00004 0.00000 0.00000 0.00000 177 2S 0.00000 -0.00013 0.00000 0.00000 -0.00001 178 18 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 179 2S 0.00051 0.00013 -0.00002 -0.00001 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 -0.00006 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 4XY 0.00152 67 4XZ 0.00000 0.00048 68 4YZ 0.00000 0.00000 0.00141 69 9 O 1S 0.00000 0.00000 0.00000 2.07617 70 2S 0.00000 0.00000 0.00000 -0.04172 0.50326 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 0.00000 0.00000 -0.04186 0.45924 75 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 76 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00052 -0.00122 79 4YY 0.00000 0.00000 0.00000 -0.00042 -0.00451 80 4ZZ 0.00000 0.00000 0.00000 -0.00044 -0.00398 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00000 0.00000 0.00000 -0.00010 90 3PX 0.00000 0.00000 0.00000 0.00000 -0.00008 91 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00013 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00001 0.00001 0.00000 0.00002 105 3PX 0.00000 0.00006 -0.00001 0.00000 -0.00001 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 107 3PZ 0.00000 0.00002 0.00000 0.00000 0.00002 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00001 0.00000 0.00000 0.00000 -0.00001 120 3PX 0.00002 0.00004 0.00000 0.00000 0.00001 121 3PY -0.00002 0.00000 -0.00001 0.00000 -0.00001 122 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 3S 0.00000 0.00000 0.00000 0.00000 0.00010 165 3PX 0.00000 0.00000 0.00000 0.00000 -0.00012 166 3PY 0.00000 0.00000 0.00000 0.00000 0.00004 167 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00009 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00009 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.62836 72 2PY 0.00000 0.65645 73 2PZ 0.00000 0.00000 0.73537 74 3S 0.00000 0.00000 0.00000 0.77284 75 3PX 0.19521 0.00000 0.00000 0.00000 0.25207 76 3PY 0.00000 0.21211 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.24572 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00257 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.01264 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00592 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 -0.00004 -0.00012 86 2PX 0.00000 0.00000 0.00000 -0.00014 -0.00028 87 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 88 2PZ 0.00000 0.00000 0.00000 -0.00011 -0.00020 89 3S 0.00018 0.00001 0.00029 -0.00057 0.00160 90 3PX -0.00018 -0.00004 0.00008 -0.00076 -0.00069 91 3PY -0.00001 -0.00001 -0.00003 0.00000 -0.00007 92 3PZ 0.00017 -0.00003 0.00031 -0.00062 0.00121 93 4XX 0.00000 0.00000 0.00000 0.00000 0.00003 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00000 0.00000 -0.00001 -0.00004 96 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 97 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00001 101 2PX 0.00000 0.00000 0.00000 -0.00001 0.00004 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 104 3S 0.00001 0.00000 0.00000 0.00017 0.00011 105 3PX 0.00006 -0.00002 0.00010 -0.00013 0.00073 106 3PY 0.00000 -0.00001 0.00000 -0.00001 0.00007 107 3PZ 0.00005 0.00000 0.00002 0.00011 0.00048 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S -0.00001 0.00000 0.00000 -0.00009 -0.00004 120 3PX 0.00002 0.00001 0.00000 0.00003 0.00025 121 3PY -0.00002 0.00000 0.00000 -0.00010 -0.00023 122 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00002 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 0.00000 0.00001 0.00010 135 3PX 0.00000 0.00000 0.00000 0.00001 0.00003 136 3PY 0.00000 0.00000 0.00000 0.00001 0.00002 137 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00001 0.00002 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00001 0.00000 0.00000 0.00007 0.00023 150 3PX 0.00000 0.00000 0.00000 0.00023 0.00022 151 3PY 0.00000 0.00000 0.00000 0.00002 0.00005 152 3PZ 0.00000 0.00000 0.00000 0.00000 0.00005 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 160 2S 0.00000 0.00000 0.00000 -0.00011 -0.00045 161 2PX -0.00003 0.00000 -0.00001 -0.00058 -0.00250 162 2PY 0.00000 0.00000 0.00000 0.00000 -0.00005 163 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00023 164 3S -0.00087 -0.00003 -0.00029 -0.00076 -0.00683 165 3PX -0.00198 0.00004 -0.00035 -0.00178 -0.01004 166 3PY -0.00011 -0.00004 -0.00004 0.00010 -0.00059 167 3PZ -0.00039 -0.00001 0.00022 -0.00063 -0.00203 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00012 169 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 175 2S 0.00000 0.00000 0.00000 0.00024 0.00005 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 -0.00001 -0.00002 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00001 0.00000 0.00000 0.00004 0.00020 184 21 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00005 185 2S 0.00003 0.00008 0.00001 0.00068 0.00025 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 -0.00001 -0.00003 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.27430 77 3PZ 0.00000 0.33514 78 4XX 0.00000 0.00000 0.00095 79 4YY 0.00000 0.00000 -0.00008 0.00288 80 4ZZ 0.00000 0.00000 0.00001 -0.00005 0.00071 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 -0.00008 0.00000 0.00000 0.00000 86 2PX -0.00004 -0.00008 0.00000 0.00000 0.00000 87 2PY -0.00001 -0.00001 0.00000 0.00000 0.00000 88 2PZ -0.00003 0.00003 0.00000 0.00000 0.00000 89 3S 0.00005 0.00200 0.00002 0.00000 -0.00001 90 3PX -0.00039 0.00100 -0.00001 -0.00005 0.00003 91 3PY -0.00006 -0.00014 0.00000 0.00000 0.00000 92 3PZ -0.00021 0.00138 0.00000 -0.00002 0.00001 93 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 -0.00002 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX -0.00003 0.00006 0.00000 0.00000 0.00000 102 2PY -0.00001 0.00001 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 104 3S 0.00008 0.00001 0.00000 0.00000 0.00000 105 3PX -0.00037 0.00118 -0.00001 -0.00001 0.00002 106 3PY -0.00006 0.00006 0.00000 0.00000 0.00001 107 3PZ -0.00003 0.00020 -0.00001 0.00000 0.00001 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S -0.00009 -0.00001 0.00000 0.00000 0.00000 120 3PX 0.00008 0.00003 0.00000 0.00000 0.00000 121 3PY 0.00002 -0.00006 0.00000 0.00000 0.00000 122 3PZ 0.00001 0.00003 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00001 -0.00001 0.00000 0.00000 0.00000 135 3PX 0.00004 0.00000 0.00000 0.00000 0.00000 136 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S -0.00003 -0.00003 0.00000 0.00000 0.00000 150 3PX -0.00004 -0.00003 -0.00001 0.00000 0.00000 151 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 152 3PZ 0.00000 0.00010 0.00000 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 -0.00006 0.00000 0.00000 0.00000 161 2PX 0.00000 -0.00049 0.00001 0.00000 0.00000 162 2PY -0.00002 -0.00001 0.00000 0.00000 0.00000 163 2PZ 0.00000 0.00011 0.00000 0.00000 0.00000 164 3S -0.00016 -0.00190 -0.00001 0.00004 0.00001 165 3PX 0.00021 -0.00201 0.00020 -0.00006 -0.00005 166 3PY -0.00032 -0.00017 0.00000 0.00000 0.00000 167 3PZ -0.00006 0.00198 0.00003 0.00001 0.00000 168 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 -0.00004 0.00000 0.00000 0.00000 175 2S 0.00000 -0.00013 0.00000 0.00000 -0.00001 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00001 -0.00003 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 -0.00006 0.00000 0.00000 0.00000 184 21 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 185 2S 0.00051 0.00013 -0.00002 -0.00001 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 4XY 0.00152 82 4XZ 0.00000 0.00049 83 4YZ 0.00000 0.00000 0.00141 84 10 C 1S 0.00000 0.00000 0.00000 2.05295 85 2S 0.00000 0.00000 0.00000 -0.01349 0.32502 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00001 0.00001 -0.02978 0.19851 90 3PX 0.00000 0.00006 -0.00001 0.00000 0.00000 91 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00002 0.00000 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 -0.00099 -0.00888 94 4YY 0.00000 0.00000 0.00000 -0.00134 -0.00218 95 4ZZ 0.00000 0.00000 0.00000 -0.00138 -0.00161 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 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00047 100 2S 0.00000 0.00000 0.00000 -0.00047 0.00944 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 -0.00258 0.03987 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 -0.00031 0.01123 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00000 0.00000 0.00000 -0.00164 0.02304 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 -0.00038 109 4YY 0.00000 0.00000 0.00000 -0.00025 0.00350 110 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00051 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 -0.00010 116 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 117 2PY 0.00000 0.00000 0.00000 0.00000 -0.00025 118 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00015 119 3S 0.00000 0.00000 0.00000 0.00005 -0.00118 120 3PX 0.00000 0.00000 0.00000 0.00001 -0.00012 121 3PY 0.00000 0.00000 0.00000 0.00006 -0.00137 122 3PZ 0.00000 0.00000 0.00000 0.00006 -0.00129 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00003 125 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 134 3S 0.00000 0.00000 0.00000 0.00002 -0.00042 135 3PX 0.00000 0.00000 0.00000 0.00001 -0.00020 136 3PY 0.00000 0.00000 0.00000 0.00001 -0.00024 137 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00018 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 -0.00004 146 2PX 0.00000 0.00000 0.00000 0.00000 -0.00008 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00016 149 3S 0.00000 0.00000 0.00000 0.00004 -0.00066 150 3PX 0.00000 0.00000 0.00000 0.00006 -0.00109 151 3PY 0.00000 0.00000 0.00000 0.00000 0.00003 152 3PZ 0.00000 0.00000 0.00000 0.00010 -0.00166 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00058 160 2S 0.00000 0.00000 0.00000 -0.00054 0.01165 161 2PX 0.00000 0.00000 0.00000 -0.00019 0.00305 162 2PY 0.00000 0.00000 0.00000 -0.00063 0.00913 163 2PZ 0.00000 0.00000 0.00000 -0.00203 0.03057 164 3S 0.00001 0.00000 0.00000 -0.00062 0.01317 165 3PX 0.00002 0.00004 0.00000 -0.00001 0.00051 166 3PY -0.00002 0.00000 -0.00001 -0.00059 0.00698 167 3PZ 0.00000 -0.00001 0.00000 -0.00147 0.01742 168 4XX 0.00000 0.00000 0.00000 0.00001 -0.00053 169 4YY 0.00000 0.00000 0.00000 0.00002 -0.00043 170 4ZZ 0.00000 0.00000 0.00000 -0.00013 0.00173 171 4XY 0.00000 0.00000 0.00000 -0.00001 0.00016 172 4XZ 0.00000 0.00000 0.00000 -0.00004 0.00036 173 4YZ 0.00000 0.00000 0.00000 -0.00012 0.00130 174 16 H 1S 0.00000 0.00000 0.00000 -0.00202 0.03148 175 2S 0.00000 0.00000 0.00000 -0.00127 0.01258 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00017 177 2S 0.00000 0.00000 0.00000 0.00019 -0.00256 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00013 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00013 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00017 185 2S 0.00000 0.00000 0.00000 0.00017 -0.00257 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 -0.00005 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00001 86 87 88 89 90 86 2PX 0.36340 87 2PY 0.00000 0.41334 88 2PZ 0.00000 0.00000 0.39763 89 3S 0.00000 0.00000 0.00000 0.24265 90 3PX 0.12723 0.00000 0.00000 0.00000 0.15164 91 3PY 0.00000 0.07744 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.07064 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 -0.00516 0.00000 94 4YY 0.00000 0.00000 0.00000 -0.00166 0.00000 95 4ZZ 0.00000 0.00000 0.00000 -0.00035 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 -0.00258 0.00000 -0.00031 0.00000 100 2S 0.00000 0.03987 0.00000 0.01123 0.00000 101 2PX 0.01701 0.00000 0.00000 0.00000 0.02856 102 2PY 0.00000 0.09660 0.00000 0.03186 0.00000 103 2PZ 0.00000 0.00000 0.00487 0.00000 0.00000 104 3S 0.00000 0.03185 0.00000 -0.00469 0.00000 105 3PX 0.02856 0.00000 0.00000 0.00000 0.05008 106 3PY 0.00000 0.01793 0.00000 0.01201 0.00000 107 3PZ 0.00000 0.00000 0.01310 0.00000 0.00000 108 4XX 0.00000 -0.00085 0.00000 -0.00089 0.00000 109 4YY 0.00000 0.00213 0.00000 0.00372 0.00000 110 4ZZ 0.00000 -0.00132 0.00000 -0.00191 0.00000 111 4XY 0.00210 0.00000 0.00000 0.00000 0.00132 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00201 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 -0.00003 0.00000 115 2S -0.00003 -0.00031 -0.00004 -0.00089 -0.00018 116 2PX -0.00004 -0.00001 -0.00003 0.00005 -0.00114 117 2PY -0.00002 -0.00052 -0.00005 -0.00509 0.00001 118 2PZ -0.00004 -0.00035 -0.00004 0.00134 0.00000 119 3S -0.00027 -0.00173 -0.00161 -0.00104 0.00000 120 3PX -0.00092 -0.00048 -0.00027 -0.00068 -0.00432 121 3PY -0.00029 0.00050 -0.00025 -0.00699 -0.00010 122 3PZ -0.00060 -0.00215 -0.00015 0.00341 -0.00091 123 4XX 0.00000 0.00000 0.00000 -0.00009 -0.00001 124 4YY 0.00000 0.00014 0.00001 0.00043 -0.00002 125 4ZZ 0.00001 -0.00002 -0.00001 -0.00010 0.00007 126 4XY 0.00000 0.00001 0.00000 0.00001 0.00003 127 4XZ 0.00001 0.00000 0.00000 -0.00002 0.00011 128 4YZ 0.00000 0.00010 0.00000 0.00014 0.00001 129 13 C 1S 0.00000 0.00000 0.00000 0.00002 0.00002 130 2S -0.00001 0.00000 0.00000 -0.00039 -0.00043 131 2PX -0.00001 -0.00001 0.00000 -0.00086 -0.00038 132 2PY 0.00001 0.00001 -0.00002 -0.00022 0.00026 133 2PZ -0.00002 -0.00001 0.00000 -0.00060 -0.00047 134 3S -0.00039 -0.00030 -0.00020 -0.00439 -0.00237 135 3PX -0.00009 -0.00046 0.00011 -0.00341 -0.00037 136 3PY 0.00051 0.00007 -0.00086 -0.00133 0.00214 137 3PZ -0.00020 -0.00030 0.00004 -0.00199 -0.00092 138 4XX 0.00000 0.00000 0.00000 -0.00001 0.00003 139 4YY 0.00000 0.00000 0.00000 0.00001 -0.00004 140 4ZZ 0.00000 0.00000 0.00000 0.00004 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00001 0.00001 142 4XZ 0.00000 0.00000 0.00000 -0.00003 -0.00001 143 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00002 0.00009 145 2S -0.00009 0.00000 -0.00012 -0.00047 -0.00146 146 2PX 0.00002 0.00000 -0.00031 0.00035 0.00045 147 2PY 0.00000 0.00000 0.00000 -0.00002 0.00002 148 2PZ -0.00019 0.00000 -0.00028 -0.00160 -0.00203 149 3S -0.00255 0.00001 -0.00116 0.00222 -0.00921 150 3PX 0.00014 0.00003 -0.00344 0.00148 0.00060 151 3PY 0.00006 0.00011 0.00005 0.00006 0.00013 152 3PZ -0.00039 -0.00001 -0.00190 -0.00185 -0.00171 153 4XX -0.00002 0.00000 0.00001 -0.00004 -0.00025 154 4YY 0.00000 0.00000 0.00000 -0.00007 -0.00001 155 4ZZ 0.00006 0.00000 0.00003 0.00019 0.00049 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00002 0.00000 0.00003 0.00004 0.00004 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S -0.00017 -0.00061 -0.00214 0.00077 0.00021 160 2S 0.00255 0.00939 0.03102 0.00450 -0.00032 161 2PX 0.00941 0.00141 0.01350 0.00095 0.01836 162 2PY 0.00032 -0.00045 0.02419 0.01002 -0.00098 163 2PZ 0.01710 0.02540 0.03245 0.01354 0.00729 164 3S 0.00072 0.00612 0.03379 -0.01643 -0.00311 165 3PX 0.02021 0.00050 0.00593 0.00010 0.03463 166 3PY -0.00091 -0.00052 0.01046 0.00379 -0.00163 167 3PZ 0.00898 0.01137 0.00298 0.00294 0.00639 168 4XX 0.00006 -0.00018 -0.00082 -0.00034 -0.00035 169 4YY -0.00002 -0.00023 -0.00034 -0.00140 -0.00001 170 4ZZ 0.00080 0.00179 -0.00096 0.00251 0.00079 171 4XY 0.00019 0.00000 0.00046 0.00005 0.00019 172 4XZ 0.00088 0.00026 0.00041 0.00010 0.00087 173 4YZ 0.00045 -0.00003 0.00165 0.00034 0.00004 174 16 H 1S 0.01813 0.02477 0.05558 0.04384 0.00879 175 2S 0.01204 0.01571 0.03694 0.03818 0.00852 176 17 H 1S -0.00002 -0.00056 -0.00012 -0.00419 0.00002 177 2S -0.00052 -0.00815 -0.00191 -0.01671 -0.00040 178 18 H 1S 0.00000 0.00000 0.00000 0.00014 0.00000 179 2S 0.00000 0.00051 0.00003 0.00198 -0.00003 180 19 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 181 2S 0.00000 0.00000 -0.00001 0.00028 0.00003 182 20 H 1S 0.00000 0.00000 0.00000 0.00006 0.00008 183 2S 0.00022 0.00002 0.00019 0.00094 0.00158 184 21 H 1S -0.00001 -0.00045 -0.00024 -0.00377 0.00002 185 2S 0.00006 -0.00632 -0.00279 -0.01258 0.00033 186 22 H 1S -0.00001 0.00000 0.00000 -0.00016 -0.00087 187 2S -0.00052 0.00001 0.00011 -0.00131 -0.00288 188 23 H 1S 0.00000 0.00000 0.00000 0.00005 0.00010 189 2S 0.00015 -0.00002 -0.00003 0.00065 0.00192 91 92 93 94 95 91 3PY 0.05598 92 3PZ 0.00000 0.06052 93 4XX 0.00000 0.00000 0.00073 94 4YY 0.00000 0.00000 0.00003 0.00109 95 4ZZ 0.00000 0.00000 0.00008 -0.00017 0.00107 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 C 1S -0.00164 0.00000 0.00000 -0.00025 0.00000 100 2S 0.02304 0.00000 -0.00038 0.00350 -0.00051 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.01794 0.00000 -0.00085 0.00213 -0.00132 103 2PZ 0.00000 0.01310 0.00000 0.00000 0.00000 104 3S 0.01200 0.00000 -0.00089 0.00372 -0.00191 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00204 0.00000 -0.00071 0.00108 -0.00198 107 3PZ 0.00000 0.01632 0.00000 0.00000 0.00000 108 4XX -0.00071 0.00000 0.00002 -0.00006 0.00001 109 4YY 0.00108 0.00000 -0.00006 -0.00008 -0.00001 110 4ZZ -0.00198 0.00000 0.00001 -0.00001 0.00002 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00045 0.00000 0.00000 0.00000 114 12 C 1S 0.00009 -0.00010 0.00000 0.00000 0.00000 115 2S -0.00204 0.00057 0.00000 0.00002 0.00000 116 2PX -0.00027 -0.00015 0.00000 0.00001 0.00000 117 2PY -0.00537 0.00032 0.00000 0.00006 -0.00001 118 2PZ 0.00097 0.00044 0.00000 0.00002 0.00001 119 3S -0.00372 -0.00097 0.00003 0.00012 0.00002 120 3PX -0.00150 -0.00069 0.00002 0.00004 -0.00004 121 3PY -0.00236 0.00046 0.00000 0.00017 0.00005 122 3PZ 0.00226 -0.00074 -0.00002 -0.00004 0.00011 123 4XX -0.00019 -0.00003 0.00000 0.00000 0.00000 124 4YY 0.00069 0.00000 0.00000 0.00000 0.00000 125 4ZZ -0.00016 -0.00004 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 127 4XZ -0.00001 0.00001 0.00000 0.00000 0.00000 128 4YZ 0.00018 0.00002 0.00000 0.00000 0.00000 129 13 C 1S 0.00001 0.00001 0.00000 0.00000 0.00000 130 2S -0.00016 -0.00004 0.00000 0.00000 0.00000 131 2PX -0.00031 -0.00048 0.00000 0.00000 0.00000 132 2PY 0.00009 -0.00050 0.00000 0.00000 0.00000 133 2PZ -0.00065 0.00004 0.00000 0.00000 0.00000 134 3S -0.00183 -0.00024 0.00003 0.00003 -0.00004 135 3PX -0.00113 -0.00128 0.00001 -0.00001 0.00002 136 3PY -0.00002 -0.00241 0.00000 0.00004 -0.00005 137 3PZ -0.00161 0.00010 0.00001 -0.00001 -0.00001 138 4XX -0.00005 -0.00002 0.00000 0.00000 0.00000 139 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00002 0.00005 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 142 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00001 -0.00001 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00004 0.00000 0.00000 0.00000 145 2S -0.00004 -0.00043 0.00000 0.00000 0.00001 146 2PX -0.00005 0.00016 0.00000 0.00000 0.00003 147 2PY 0.00016 -0.00003 0.00000 0.00000 0.00000 148 2PZ -0.00013 -0.00095 0.00002 0.00000 0.00002 149 3S -0.00016 0.00284 0.00008 -0.00012 0.00015 150 3PX -0.00004 -0.00115 0.00007 -0.00009 0.00020 151 3PY 0.00100 -0.00005 0.00000 0.00000 0.00000 152 3PZ -0.00019 -0.00103 0.00019 -0.00010 0.00009 153 4XX -0.00001 0.00012 0.00000 0.00000 0.00000 154 4YY 0.00000 -0.00007 0.00000 0.00000 0.00000 155 4ZZ 0.00001 0.00006 0.00000 0.00000 0.00000 156 4XY -0.00002 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00006 0.00000 0.00000 0.00000 158 4YZ -0.00004 0.00000 0.00000 0.00000 0.00000 159 15 C 1S -0.00044 -0.00036 0.00001 0.00001 -0.00010 160 2S 0.00423 0.01359 -0.00032 -0.00043 0.00150 161 2PX 0.00039 0.00486 0.00005 -0.00006 0.00067 162 2PY 0.00110 0.00776 -0.00016 -0.00024 0.00179 163 2PZ 0.01387 0.00066 -0.00054 -0.00065 -0.00083 164 3S 0.00209 0.01382 -0.00084 -0.00069 0.00222 165 3PX -0.00070 0.00466 -0.00020 -0.00021 0.00072 166 3PY 0.00152 0.00395 -0.00029 -0.00055 0.00085 167 3PZ 0.01038 0.00040 0.00007 -0.00034 -0.00109 168 4XX -0.00047 0.00005 0.00001 -0.00001 0.00002 169 4YY -0.00040 -0.00031 0.00000 0.00004 -0.00015 170 4ZZ 0.00099 -0.00082 -0.00002 -0.00009 0.00002 171 4XY -0.00001 0.00007 0.00000 0.00000 0.00001 172 4XZ 0.00000 0.00004 0.00000 -0.00003 0.00003 173 4YZ -0.00001 0.00004 -0.00004 0.00000 -0.00008 174 16 H 1S 0.01007 0.02196 -0.00032 -0.00076 0.00154 175 2S 0.00798 0.01783 0.00038 -0.00119 0.00217 176 17 H 1S -0.00349 0.00027 0.00000 0.00002 0.00000 177 2S -0.01357 0.00063 0.00011 -0.00016 0.00015 178 18 H 1S 0.00033 -0.00001 0.00000 0.00000 0.00000 179 2S 0.00371 0.00008 0.00000 -0.00001 0.00000 180 19 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 181 2S 0.00029 0.00014 0.00000 0.00000 0.00000 182 20 H 1S 0.00003 0.00008 0.00000 0.00000 0.00000 183 2S 0.00036 0.00037 0.00000 0.00000 -0.00002 184 21 H 1S -0.00018 -0.00156 0.00000 0.00008 -0.00002 185 2S -0.00267 -0.00479 -0.00002 0.00091 -0.00054 186 22 H 1S -0.00001 -0.00002 0.00000 0.00000 0.00000 187 2S 0.00000 -0.00055 -0.00001 0.00000 0.00002 188 23 H 1S -0.00002 0.00003 0.00000 0.00000 0.00000 189 2S -0.00035 -0.00010 0.00000 0.00000 0.00000 96 97 98 99 100 96 4XY 0.00080 97 4XZ 0.00000 0.00070 98 4YZ 0.00000 0.00000 0.00133 99 11 C 1S 0.00000 0.00000 0.00000 2.05295 100 2S 0.00000 0.00000 0.00000 -0.01349 0.32503 101 2PX 0.00210 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00201 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 -0.02978 0.19850 105 3PX 0.00132 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00045 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 -0.00099 -0.00888 109 4YY 0.00000 0.00000 0.00000 -0.00134 -0.00217 110 4ZZ 0.00000 0.00000 0.00000 -0.00138 -0.00161 111 4XY -0.00008 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 -0.00024 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00058 115 2S 0.00000 0.00000 0.00003 -0.00054 0.01165 116 2PX 0.00001 0.00000 0.00001 -0.00019 0.00306 117 2PY 0.00000 0.00000 0.00008 -0.00063 0.00911 118 2PZ 0.00002 0.00000 0.00003 -0.00203 0.03059 119 3S 0.00000 0.00001 0.00022 -0.00062 0.01317 120 3PX 0.00016 -0.00003 0.00004 -0.00001 0.00051 121 3PY -0.00001 0.00000 0.00021 -0.00059 0.00697 122 3PZ 0.00008 0.00000 0.00003 -0.00147 0.01743 123 4XX 0.00000 0.00000 0.00000 0.00001 -0.00053 124 4YY 0.00000 0.00000 0.00000 0.00002 -0.00043 125 4ZZ 0.00000 0.00000 0.00000 -0.00013 0.00174 126 4XY 0.00000 0.00000 0.00000 -0.00001 0.00016 127 4XZ 0.00000 0.00000 0.00000 -0.00004 0.00036 128 4YZ 0.00000 0.00000 0.00000 -0.00012 0.00130 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 -0.00004 131 2PX 0.00000 0.00000 0.00000 0.00000 -0.00008 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00016 134 3S -0.00002 0.00001 -0.00001 0.00004 -0.00066 135 3PX 0.00000 0.00000 -0.00003 0.00006 -0.00109 136 3PY 0.00001 -0.00001 0.00000 0.00000 0.00003 137 3PZ 0.00000 0.00000 -0.00001 0.00010 -0.00166 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00001 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00004 0.00000 0.00000 -0.00001 149 3S 0.00000 0.00009 0.00000 0.00002 -0.00041 150 3PX 0.00000 0.00010 -0.00001 0.00001 -0.00020 151 3PY 0.00002 0.00000 -0.00006 0.00001 -0.00024 152 3PZ 0.00000 0.00014 0.00000 0.00001 -0.00017 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S -0.00002 -0.00003 -0.00013 0.00000 0.00000 160 2S 0.00018 0.00035 0.00136 0.00000 -0.00010 161 2PX 0.00022 0.00073 0.00045 0.00000 -0.00001 162 2PY 0.00000 0.00036 -0.00002 0.00000 -0.00025 163 2PZ 0.00048 0.00039 0.00154 0.00000 -0.00015 164 3S 0.00007 0.00003 0.00071 0.00005 -0.00118 165 3PX 0.00025 0.00050 0.00006 0.00001 -0.00012 166 3PY 0.00001 0.00001 0.00004 0.00007 -0.00138 167 3PZ 0.00014 0.00004 0.00008 0.00006 -0.00129 168 4XX 0.00000 0.00000 -0.00006 0.00000 0.00000 169 4YY 0.00000 -0.00005 0.00001 0.00000 0.00003 170 4ZZ -0.00003 0.00005 -0.00007 0.00000 -0.00001 171 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 172 4XZ -0.00002 -0.00003 -0.00004 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00002 0.00000 0.00002 174 16 H 1S 0.00081 0.00152 0.00264 0.00000 -0.00017 175 2S 0.00018 0.00026 0.00060 0.00019 -0.00256 176 17 H 1S 0.00002 0.00000 0.00006 -0.00202 0.03148 177 2S 0.00009 0.00000 0.00028 -0.00127 0.01258 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00017 179 2S 0.00000 0.00000 -0.00001 0.00017 -0.00257 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00013 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00006 0.00000 0.00000 185 2S 0.00001 -0.00002 0.00015 0.00000 0.00013 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00001 -0.00003 0.00000 0.00000 0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00001 0.00000 0.00000 0.00000 -0.00005 101 102 103 104 105 101 2PX 0.36339 102 2PY 0.00000 0.41335 103 2PZ 0.00000 0.00000 0.39762 104 3S 0.00000 0.00000 0.00000 0.24261 105 3PX 0.12720 0.00000 0.00000 0.00000 0.15159 106 3PY 0.00000 0.07743 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.07064 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 -0.00516 0.00000 109 4YY 0.00000 0.00000 0.00000 -0.00166 0.00000 110 4ZZ 0.00000 0.00000 0.00000 -0.00036 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S -0.00017 -0.00061 -0.00214 0.00077 0.00021 115 2S 0.00256 0.00937 0.03103 0.00450 -0.00032 116 2PX 0.00940 0.00141 0.01354 0.00095 0.01835 117 2PY 0.00032 -0.00046 0.02416 0.01000 -0.00098 118 2PZ 0.01714 0.02535 0.03249 0.01355 0.00731 119 3S 0.00072 0.00610 0.03380 -0.01641 -0.00311 120 3PX 0.02020 0.00050 0.00595 0.00010 0.03461 121 3PY -0.00091 -0.00051 0.01045 0.00379 -0.00164 122 3PZ 0.00900 0.01135 0.00299 0.00294 0.00640 123 4XX 0.00006 -0.00018 -0.00082 -0.00034 -0.00035 124 4YY -0.00002 -0.00022 -0.00034 -0.00140 -0.00001 125 4ZZ 0.00080 0.00178 -0.00095 0.00251 0.00079 126 4XY 0.00019 0.00000 0.00046 0.00005 0.00019 127 4XZ 0.00087 0.00026 0.00041 0.00010 0.00087 128 4YZ 0.00045 -0.00003 0.00165 0.00034 0.00004 129 13 C 1S 0.00000 0.00000 0.00000 0.00002 0.00009 130 2S -0.00009 0.00000 -0.00012 -0.00047 -0.00146 131 2PX 0.00002 0.00000 -0.00031 0.00035 0.00045 132 2PY 0.00000 0.00000 0.00000 -0.00002 0.00002 133 2PZ -0.00019 0.00000 -0.00028 -0.00160 -0.00203 134 3S -0.00255 0.00001 -0.00116 0.00222 -0.00920 135 3PX 0.00015 0.00003 -0.00344 0.00148 0.00060 136 3PY 0.00006 0.00011 0.00005 0.00006 0.00013 137 3PZ -0.00039 -0.00001 -0.00190 -0.00185 -0.00171 138 4XX -0.00002 0.00000 0.00001 -0.00004 -0.00025 139 4YY 0.00000 0.00000 0.00000 -0.00007 -0.00001 140 4ZZ 0.00006 0.00000 0.00003 0.00019 0.00049 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00002 0.00000 0.00003 0.00004 0.00004 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00002 0.00002 145 2S -0.00001 0.00000 0.00000 -0.00039 -0.00043 146 2PX -0.00001 -0.00001 0.00000 -0.00086 -0.00038 147 2PY 0.00001 0.00001 -0.00002 -0.00022 0.00026 148 2PZ -0.00002 -0.00001 0.00000 -0.00060 -0.00047 149 3S -0.00039 -0.00030 -0.00020 -0.00439 -0.00237 150 3PX -0.00009 -0.00046 0.00011 -0.00341 -0.00037 151 3PY 0.00051 0.00007 -0.00086 -0.00133 0.00214 152 3PZ -0.00020 -0.00030 0.00004 -0.00199 -0.00093 153 4XX 0.00000 0.00000 0.00000 -0.00001 0.00003 154 4YY 0.00000 0.00000 0.00000 0.00001 -0.00004 155 4ZZ 0.00000 0.00000 0.00000 0.00004 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00001 0.00001 157 4XZ 0.00000 0.00000 0.00000 -0.00003 -0.00001 158 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 -0.00003 0.00000 160 2S -0.00003 -0.00031 -0.00004 -0.00089 -0.00018 161 2PX -0.00004 -0.00001 -0.00003 0.00005 -0.00114 162 2PY -0.00002 -0.00052 -0.00005 -0.00509 0.00001 163 2PZ -0.00004 -0.00035 -0.00004 0.00134 0.00000 164 3S -0.00027 -0.00174 -0.00161 -0.00103 0.00001 165 3PX -0.00092 -0.00048 -0.00027 -0.00067 -0.00431 166 3PY -0.00029 0.00050 -0.00025 -0.00699 -0.00010 167 3PZ -0.00059 -0.00215 -0.00014 0.00340 -0.00090 168 4XX 0.00000 0.00000 0.00000 -0.00009 -0.00001 169 4YY 0.00000 0.00014 0.00001 0.00043 -0.00002 170 4ZZ 0.00001 -0.00002 -0.00001 -0.00010 0.00007 171 4XY 0.00000 0.00001 0.00000 0.00001 0.00003 172 4XZ 0.00001 0.00000 0.00000 -0.00002 0.00011 173 4YZ 0.00000 0.00010 0.00000 0.00014 0.00001 174 16 H 1S -0.00002 -0.00056 -0.00012 -0.00419 0.00002 175 2S -0.00052 -0.00814 -0.00192 -0.01671 -0.00040 176 17 H 1S 0.01814 0.02483 0.05552 0.04384 0.00879 177 2S 0.01204 0.01574 0.03691 0.03818 0.00851 178 18 H 1S -0.00001 -0.00045 -0.00024 -0.00377 0.00002 179 2S 0.00006 -0.00632 -0.00280 -0.01257 0.00033 180 19 H 1S 0.00000 0.00000 0.00000 0.00006 0.00008 181 2S 0.00022 0.00002 0.00019 0.00094 0.00158 182 20 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 183 2S 0.00000 0.00000 -0.00001 0.00028 0.00003 184 21 H 1S 0.00000 0.00000 0.00000 0.00014 0.00000 185 2S 0.00000 0.00051 0.00003 0.00198 -0.00003 186 22 H 1S 0.00000 0.00000 0.00000 0.00005 0.00010 187 2S 0.00015 -0.00002 -0.00003 0.00065 0.00191 188 23 H 1S -0.00001 0.00000 0.00000 -0.00016 -0.00087 189 2S -0.00052 0.00001 0.00011 -0.00131 -0.00289 106 107 108 109 110 106 3PY 0.05597 107 3PZ 0.00000 0.06051 108 4XX 0.00000 0.00000 0.00073 109 4YY 0.00000 0.00000 0.00003 0.00109 110 4ZZ 0.00000 0.00000 0.00008 -0.00017 0.00107 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S -0.00044 -0.00036 0.00001 0.00001 -0.00010 115 2S 0.00422 0.01360 -0.00032 -0.00043 0.00151 116 2PX 0.00039 0.00487 0.00005 -0.00007 0.00067 117 2PY 0.00111 0.00775 -0.00016 -0.00024 0.00179 118 2PZ 0.01386 0.00066 -0.00054 -0.00065 -0.00083 119 3S 0.00208 0.01383 -0.00084 -0.00069 0.00222 120 3PX -0.00070 0.00467 -0.00021 -0.00021 0.00072 121 3PY 0.00154 0.00395 -0.00029 -0.00055 0.00085 122 3PZ 0.01037 0.00039 0.00007 -0.00034 -0.00109 123 4XX -0.00047 0.00005 0.00001 -0.00001 0.00002 124 4YY -0.00040 -0.00031 0.00000 0.00004 -0.00015 125 4ZZ 0.00099 -0.00082 -0.00002 -0.00009 0.00002 126 4XY -0.00001 0.00007 0.00000 0.00000 0.00001 127 4XZ 0.00000 0.00004 0.00000 -0.00003 0.00003 128 4YZ 0.00000 0.00004 -0.00004 0.00000 -0.00008 129 13 C 1S 0.00000 0.00004 0.00000 0.00000 0.00000 130 2S -0.00004 -0.00043 0.00000 0.00000 0.00001 131 2PX -0.00005 0.00015 0.00000 0.00000 0.00003 132 2PY 0.00016 -0.00003 0.00000 0.00000 0.00000 133 2PZ -0.00013 -0.00095 0.00002 0.00000 0.00002 134 3S -0.00015 0.00283 0.00008 -0.00012 0.00015 135 3PX -0.00004 -0.00115 0.00007 -0.00009 0.00020 136 3PY 0.00099 -0.00005 0.00000 0.00000 0.00000 137 3PZ -0.00018 -0.00104 0.00019 -0.00010 0.00009 138 4XX -0.00001 0.00012 0.00000 0.00000 0.00000 139 4YY 0.00000 -0.00007 0.00000 0.00000 0.00000 140 4ZZ 0.00001 0.00006 0.00000 0.00000 0.00000 141 4XY -0.00002 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00006 0.00000 0.00000 0.00000 143 4YZ -0.00004 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 145 2S -0.00016 -0.00004 0.00000 0.00000 0.00000 146 2PX -0.00031 -0.00048 0.00000 0.00000 0.00000 147 2PY 0.00009 -0.00050 0.00000 0.00000 0.00000 148 2PZ -0.00065 0.00004 0.00000 0.00000 0.00000 149 3S -0.00184 -0.00023 0.00003 0.00003 -0.00004 150 3PX -0.00113 -0.00128 0.00001 -0.00001 0.00002 151 3PY -0.00002 -0.00241 0.00000 0.00004 -0.00005 152 3PZ -0.00161 0.00010 0.00001 -0.00001 -0.00001 153 4XX -0.00005 -0.00002 0.00000 0.00000 0.00000 154 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00002 0.00005 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 157 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00001 -0.00001 0.00000 0.00000 0.00000 159 15 C 1S 0.00009 -0.00010 0.00000 0.00000 0.00000 160 2S -0.00205 0.00057 0.00000 0.00002 0.00000 161 2PX -0.00027 -0.00014 0.00000 0.00001 0.00000 162 2PY -0.00538 0.00032 0.00000 0.00006 -0.00001 163 2PZ 0.00097 0.00043 0.00000 0.00002 0.00001 164 3S -0.00372 -0.00096 0.00003 0.00012 0.00002 165 3PX -0.00149 -0.00068 0.00002 0.00004 -0.00004 166 3PY -0.00236 0.00047 0.00000 0.00017 0.00005 167 3PZ 0.00226 -0.00075 -0.00002 -0.00004 0.00011 168 4XX -0.00019 -0.00003 0.00000 0.00000 0.00000 169 4YY 0.00069 0.00000 0.00000 0.00000 0.00000 170 4ZZ -0.00016 -0.00004 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 172 4XZ -0.00001 0.00001 0.00000 0.00000 0.00000 173 4YZ 0.00018 0.00002 0.00000 0.00000 0.00000 174 16 H 1S -0.00349 0.00027 0.00000 0.00002 0.00000 175 2S -0.01356 0.00062 0.00011 -0.00016 0.00015 176 17 H 1S 0.01009 0.02194 -0.00032 -0.00075 0.00154 177 2S 0.00799 0.01782 0.00038 -0.00119 0.00216 178 18 H 1S -0.00018 -0.00156 0.00000 0.00008 -0.00002 179 2S -0.00267 -0.00480 -0.00002 0.00091 -0.00054 180 19 H 1S 0.00003 0.00008 0.00000 0.00000 0.00000 181 2S 0.00035 0.00037 0.00000 0.00000 -0.00002 182 20 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 183 2S 0.00029 0.00014 0.00000 0.00000 0.00000 184 21 H 1S 0.00033 -0.00001 0.00000 0.00000 0.00000 185 2S 0.00371 0.00008 0.00000 -0.00001 0.00000 186 22 H 1S -0.00002 0.00003 0.00000 0.00000 0.00000 187 2S -0.00035 -0.00010 0.00000 0.00000 0.00000 188 23 H 1S -0.00001 -0.00002 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00055 -0.00001 0.00000 0.00002 111 112 113 114 115 111 4XY 0.00080 112 4XZ 0.00000 0.00070 113 4YZ 0.00000 0.00000 0.00133 114 12 C 1S -0.00002 -0.00003 -0.00013 2.05517 115 2S 0.00018 0.00035 0.00136 -0.01302 0.32317 116 2PX 0.00022 0.00073 0.00045 0.00000 0.00000 117 2PY 0.00000 0.00036 -0.00002 0.00000 0.00000 118 2PZ 0.00048 0.00039 0.00153 0.00000 0.00000 119 3S 0.00007 0.00003 0.00071 -0.03767 0.23763 120 3PX 0.00025 0.00050 0.00006 0.00000 0.00000 121 3PY 0.00001 0.00001 0.00004 0.00000 0.00000 122 3PZ 0.00014 0.00004 0.00008 0.00000 0.00000 123 4XX 0.00000 0.00000 -0.00006 -0.00096 -0.00810 124 4YY 0.00000 -0.00005 0.00001 -0.00144 0.00102 125 4ZZ -0.00003 0.00005 -0.00007 -0.00105 -0.00568 126 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 127 4XZ -0.00002 -0.00003 -0.00004 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00002 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00020 130 2S 0.00000 0.00001 0.00000 -0.00021 0.00526 131 2PX 0.00000 0.00003 0.00000 -0.00081 0.01639 132 2PY 0.00000 0.00000 0.00000 -0.00020 0.00388 133 2PZ 0.00000 0.00004 0.00000 -0.00047 0.00907 134 3S 0.00000 0.00009 0.00000 0.00046 0.00527 135 3PX 0.00000 0.00010 -0.00001 -0.00074 0.01274 136 3PY 0.00002 0.00000 -0.00006 -0.00021 0.00169 137 3PZ 0.00000 0.00014 0.00000 -0.00038 0.00714 138 4XX 0.00000 0.00000 0.00000 -0.00002 0.00048 139 4YY 0.00000 0.00000 0.00000 0.00000 -0.00018 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00007 141 4XY 0.00000 0.00000 0.00000 -0.00003 0.00056 142 4XZ 0.00000 0.00000 0.00000 -0.00007 0.00116 143 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00032 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 146 2PX 0.00000 0.00000 0.00000 0.00000 -0.00003 147 2PY 0.00000 0.00000 0.00000 0.00000 -0.00012 148 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 149 3S -0.00002 0.00001 -0.00001 -0.00002 -0.00048 150 3PX 0.00000 0.00000 -0.00003 -0.00001 -0.00032 151 3PY 0.00001 -0.00001 0.00000 0.00009 -0.00232 152 3PZ 0.00000 0.00000 -0.00001 0.00000 -0.00025 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00003 0.00000 -0.00002 161 2PX 0.00001 0.00000 0.00001 0.00000 0.00000 162 2PY 0.00000 0.00000 0.00008 0.00000 -0.00007 163 2PZ 0.00002 0.00000 0.00003 0.00000 0.00000 164 3S 0.00000 0.00001 0.00022 0.00008 -0.00086 165 3PX 0.00016 -0.00003 0.00004 0.00000 0.00000 166 3PY -0.00001 0.00000 0.00021 0.00012 -0.00069 167 3PZ 0.00008 0.00000 0.00003 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00002 0.00000 0.00006 0.00000 0.00000 175 2S 0.00009 0.00000 0.00028 0.00000 0.00013 176 17 H 1S 0.00081 0.00152 0.00264 0.00000 -0.00020 177 2S 0.00018 0.00026 0.00060 0.00025 -0.00358 178 18 H 1S 0.00000 0.00000 0.00006 -0.00196 0.03101 179 2S 0.00001 -0.00002 0.00015 -0.00122 0.01284 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00012 181 2S 0.00000 0.00000 0.00000 0.00017 -0.00242 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00008 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 -0.00001 0.00000 0.00002 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00001 0.00000 0.00000 0.00000 0.00006 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00019 189 2S -0.00001 -0.00003 0.00000 0.00017 -0.00331 116 117 118 119 120 116 2PX 0.35996 117 2PY 0.00000 0.40871 118 2PZ 0.00000 0.00000 0.38741 119 3S 0.00000 0.00000 0.00000 0.31791 120 3PX 0.10673 0.00000 0.00000 0.00000 0.11481 121 3PY 0.00000 0.07894 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.10156 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 -0.00572 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00250 0.00000 125 4ZZ 0.00000 0.00000 0.00000 -0.00548 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S -0.00065 -0.00024 -0.00047 0.00006 -0.00023 130 2S 0.01251 0.00421 0.00914 0.00388 0.00558 131 2PX 0.01543 0.00964 0.02104 0.01298 0.00132 132 2PY 0.00937 -0.00062 0.00449 0.00264 0.00523 133 2PZ 0.01927 0.00520 0.00371 0.01103 0.00697 134 3S 0.01422 0.01000 0.01298 -0.00920 0.00007 135 3PX 0.00185 0.00590 0.01209 0.00556 -0.00475 136 3PY 0.00642 0.00054 0.00234 -0.00043 0.00523 137 3PZ 0.01298 0.00306 -0.00201 0.00618 0.00737 138 4XX -0.00069 0.00047 0.00111 0.00151 -0.00125 139 4YY -0.00020 -0.00006 -0.00014 -0.00038 0.00007 140 4ZZ 0.00064 0.00011 -0.00046 -0.00059 0.00141 141 4XY 0.00041 0.00004 0.00063 0.00020 0.00003 142 4XZ 0.00081 0.00061 0.00008 0.00049 0.00005 143 4YZ 0.00063 0.00002 0.00008 0.00017 0.00014 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 145 2S -0.00003 -0.00009 -0.00002 -0.00030 -0.00026 146 2PX -0.00002 -0.00003 -0.00002 0.00033 -0.00005 147 2PY -0.00014 -0.00029 -0.00005 -0.00118 -0.00111 148 2PZ -0.00002 -0.00002 0.00000 -0.00024 -0.00020 149 3S 0.00041 -0.00370 -0.00071 -0.00179 0.00240 150 3PX -0.00004 -0.00011 -0.00030 0.00133 0.00054 151 3PY -0.00098 -0.00471 -0.00077 -0.00437 -0.00073 152 3PZ -0.00008 -0.00037 0.00008 -0.00087 -0.00032 153 4XX 0.00000 0.00000 0.00000 -0.00003 0.00010 154 4YY 0.00000 0.00001 0.00001 0.00002 -0.00011 155 4ZZ 0.00000 0.00000 0.00000 0.00002 -0.00006 156 4XY 0.00001 0.00002 0.00001 0.00002 0.00001 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00001 0.00001 0.00000 0.00004 0.00005 159 15 C 1S 0.00000 0.00000 0.00000 0.00008 0.00000 160 2S 0.00000 -0.00007 0.00000 -0.00086 0.00000 161 2PX -0.00004 0.00000 0.00000 0.00000 -0.00147 162 2PY 0.00000 -0.00022 0.00000 -0.00126 0.00000 163 2PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 164 3S 0.00000 -0.00126 0.00000 -0.00482 0.00000 165 3PX -0.00147 0.00000 0.00000 0.00000 -0.00731 166 3PY 0.00000 0.00101 0.00000 -0.00172 0.00000 167 3PZ 0.00000 0.00000 -0.00097 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00001 0.00000 0.00002 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 -0.00002 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00010 0.00001 175 2S 0.00001 0.00019 0.00033 0.00160 0.00002 176 17 H 1S -0.00009 0.00000 -0.00061 -0.00361 0.00018 177 2S -0.00147 0.00000 -0.00933 -0.01395 0.00008 178 18 H 1S 0.00194 0.09568 0.00084 0.04284 0.00022 179 2S 0.00095 0.06305 0.00008 0.02130 -0.00061 180 19 H 1S -0.00008 0.00000 -0.00044 -0.00292 0.00038 181 2S -0.00014 -0.00011 -0.00792 -0.01233 0.00418 182 20 H 1S 0.00000 0.00000 0.00000 0.00005 0.00001 183 2S 0.00001 0.00016 0.00016 0.00061 -0.00021 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00006 0.00000 0.00024 0.00003 186 22 H 1S 0.00000 0.00000 0.00000 -0.00003 0.00022 187 2S 0.00021 0.00011 0.00000 -0.00019 0.00192 188 23 H 1S -0.00045 -0.00001 -0.00004 -0.00058 -0.00514 189 2S -0.00770 -0.00007 -0.00014 0.00030 -0.01847 121 122 123 124 125 121 3PY 0.06071 122 3PZ 0.00000 0.10192 123 4XX 0.00000 0.00000 0.00135 124 4YY 0.00000 0.00000 -0.00016 0.00180 125 4ZZ 0.00000 0.00000 0.00005 -0.00025 0.00133 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S -0.00022 -0.00027 -0.00003 0.00001 0.00000 130 2S 0.00302 0.00452 0.00073 -0.00027 -0.00003 131 2PX 0.00127 0.00978 -0.00076 -0.00031 0.00022 132 2PY -0.00128 0.00242 0.00054 -0.00005 0.00016 133 2PZ 0.00177 -0.00164 0.00115 -0.00020 -0.00049 134 3S 0.00605 0.00744 0.00186 -0.00154 0.00015 135 3PX 0.00059 0.00672 -0.00063 -0.00070 0.00061 136 3PY -0.00005 0.00065 0.00051 -0.00035 0.00007 137 3PZ 0.00054 -0.00173 0.00099 -0.00040 -0.00066 138 4XX 0.00055 0.00146 0.00007 -0.00003 -0.00009 139 4YY -0.00037 -0.00036 -0.00004 0.00002 -0.00002 140 4ZZ -0.00011 -0.00086 -0.00008 -0.00003 0.00003 141 4XY 0.00018 0.00016 -0.00004 0.00000 -0.00001 142 4XZ 0.00004 -0.00001 -0.00007 -0.00002 0.00000 143 4YZ 0.00008 0.00000 0.00002 0.00000 -0.00002 144 14 C 1S 0.00004 0.00003 0.00000 0.00000 0.00000 145 2S -0.00097 -0.00048 0.00000 0.00001 0.00000 146 2PX 0.00142 -0.00069 0.00000 0.00000 0.00000 147 2PY -0.00106 -0.00081 -0.00001 0.00005 0.00000 148 2PZ 0.00046 0.00006 0.00000 0.00000 0.00000 149 3S -0.00730 -0.00371 -0.00008 0.00029 -0.00008 150 3PX 0.00252 -0.00134 0.00000 -0.00001 -0.00002 151 3PY -0.00396 -0.00206 -0.00019 0.00058 -0.00009 152 3PZ 0.00013 0.00050 -0.00002 0.00002 0.00000 153 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 154 4YY 0.00005 0.00003 0.00000 0.00000 0.00000 155 4ZZ -0.00003 0.00003 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00006 0.00000 0.00000 0.00000 157 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00002 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00012 0.00000 0.00000 0.00000 0.00000 160 2S -0.00069 0.00000 0.00000 0.00000 0.00000 161 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PY 0.00101 0.00000 0.00000 0.00001 0.00000 163 2PZ 0.00000 -0.00097 0.00000 0.00000 0.00000 164 3S -0.00173 0.00000 0.00000 0.00002 0.00001 165 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PY 0.00472 0.00000 -0.00001 -0.00002 -0.00002 167 3PZ 0.00000 -0.00401 0.00000 0.00000 0.00000 168 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 169 4YY -0.00002 0.00000 0.00000 0.00000 0.00000 170 4ZZ -0.00002 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 -0.00004 0.00000 0.00000 0.00000 174 16 H 1S 0.00005 0.00019 0.00000 0.00000 0.00000 175 2S 0.00097 0.00235 0.00000 -0.00002 0.00001 176 17 H 1S -0.00007 -0.00367 0.00001 -0.00001 0.00008 177 2S -0.00017 -0.01490 0.00036 -0.00034 0.00042 178 18 H 1S 0.04403 0.00059 -0.00105 0.00730 -0.00117 179 2S 0.04339 -0.00035 -0.00217 0.00665 -0.00264 180 19 H 1S -0.00004 -0.00296 -0.00001 0.00000 0.00009 181 2S -0.00036 -0.01455 -0.00037 -0.00014 0.00094 182 20 H 1S -0.00004 0.00007 0.00000 0.00000 0.00000 183 2S -0.00002 0.00116 0.00001 -0.00002 0.00000 184 21 H 1S -0.00003 0.00000 0.00000 0.00000 0.00000 185 2S -0.00007 0.00002 0.00000 0.00000 0.00000 186 22 H 1S -0.00013 0.00003 0.00000 0.00000 0.00000 187 2S -0.00029 0.00018 -0.00001 -0.00002 0.00001 188 23 H 1S 0.00029 -0.00014 0.00014 0.00000 -0.00001 189 2S 0.00080 0.00094 0.00097 -0.00013 -0.00020 126 127 128 129 130 126 4XY 0.00048 127 4XZ 0.00000 0.00093 128 4YZ 0.00000 0.00000 0.00070 129 13 C 1S -0.00003 -0.00006 -0.00002 2.05115 130 2S 0.00046 0.00104 0.00035 -0.01174 0.30652 131 2PX 0.00041 0.00065 0.00066 0.00000 0.00000 132 2PY 0.00005 0.00056 0.00002 0.00000 0.00000 133 2PZ 0.00056 0.00004 0.00011 0.00000 0.00000 134 3S 0.00023 0.00071 0.00022 -0.03505 0.23272 135 3PX 0.00002 0.00003 0.00019 0.00000 0.00000 136 3PY 0.00011 0.00017 0.00003 0.00000 0.00000 137 3PZ 0.00014 0.00000 -0.00002 0.00000 0.00000 138 4XX -0.00002 0.00000 0.00000 -0.00132 -0.00179 139 4YY 0.00000 -0.00003 0.00000 -0.00122 -0.00379 140 4ZZ -0.00002 0.00001 -0.00001 -0.00138 -0.00076 141 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 142 4XZ 0.00003 0.00002 0.00000 0.00000 0.00000 143 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00015 145 2S 0.00000 0.00000 0.00000 -0.00015 0.00397 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00004 0.00000 0.00002 -0.00115 0.02418 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00005 0.00001 0.00001 0.00035 0.00318 150 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 151 3PY 0.00013 -0.00006 0.00005 -0.00135 0.01981 152 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 -0.00025 154 4YY 0.00000 0.00000 0.00000 -0.00012 0.00268 155 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00024 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 161 2PX 0.00000 0.00000 0.00000 0.00000 -0.00003 162 2PY 0.00000 0.00000 0.00000 0.00000 -0.00009 163 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 164 3S 0.00000 0.00000 0.00000 0.00000 -0.00030 165 3PX -0.00002 0.00000 0.00000 0.00001 -0.00026 166 3PY 0.00000 0.00000 0.00000 0.00004 -0.00097 167 3PZ 0.00000 0.00000 -0.00004 0.00003 -0.00048 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00003 0.00000 0.00000 0.00000 177 2S 0.00000 0.00011 -0.00003 0.00000 0.00008 178 18 H 1S 0.00024 0.00002 0.00011 0.00000 -0.00012 179 2S 0.00004 0.00001 0.00003 0.00017 -0.00240 180 19 H 1S 0.00000 0.00003 0.00000 -0.00159 0.02648 181 2S -0.00001 0.00004 -0.00002 -0.00053 0.00943 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00012 183 2S 0.00000 0.00000 0.00000 0.00011 -0.00196 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00007 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00013 187 2S -0.00001 0.00000 0.00000 0.00015 -0.00246 188 23 H 1S 0.00000 0.00001 0.00000 -0.00153 0.02607 189 2S -0.00003 -0.00004 0.00000 -0.00059 0.00979 131 132 133 134 135 131 2PX 0.39666 132 2PY 0.00000 0.38323 133 2PZ 0.00000 0.00000 0.39949 134 3S 0.00000 0.00000 0.00000 0.32369 135 3PX 0.10699 0.00000 0.00000 0.00000 0.09297 136 3PY 0.00000 0.09883 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.10111 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 -0.00041 0.00000 139 4YY 0.00000 0.00000 0.00000 -0.00329 0.00000 140 4ZZ 0.00000 0.00000 0.00000 -0.00035 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 -0.00115 0.00000 0.00035 0.00000 145 2S 0.00000 0.02418 0.00000 0.00318 0.00000 146 2PX 0.00038 0.00000 0.00000 0.00000 -0.00173 147 2PY 0.00000 0.07982 0.00000 0.02779 0.00000 148 2PZ 0.00000 0.00000 0.00030 0.00000 0.00000 149 3S 0.00000 0.02780 0.00000 -0.00832 0.00000 150 3PX -0.00172 0.00000 0.00000 0.00000 -0.00511 151 3PY 0.00000 0.03353 0.00000 0.01463 0.00000 152 3PZ 0.00000 0.00000 -0.00105 0.00000 0.00000 153 4XX 0.00000 -0.00065 0.00000 -0.00141 0.00000 154 4YY 0.00000 0.00261 0.00000 0.00399 0.00000 155 4ZZ 0.00000 -0.00066 0.00000 -0.00076 0.00000 156 4XY 0.00116 0.00000 0.00000 0.00000 0.00080 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00118 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 -0.00002 -0.00001 160 2S -0.00003 -0.00012 -0.00002 -0.00048 -0.00032 161 2PX -0.00002 -0.00014 -0.00002 0.00041 -0.00005 162 2PY -0.00003 -0.00029 -0.00002 -0.00370 -0.00011 163 2PZ -0.00002 -0.00005 0.00000 -0.00071 -0.00030 164 3S 0.00033 -0.00118 -0.00024 -0.00179 0.00133 165 3PX -0.00005 -0.00111 -0.00020 0.00240 0.00054 166 3PY 0.00142 -0.00106 0.00046 -0.00729 0.00252 167 3PZ -0.00069 -0.00081 0.00006 -0.00371 -0.00135 168 4XX 0.00000 -0.00001 0.00000 -0.00008 0.00000 169 4YY 0.00000 0.00005 0.00000 0.00029 -0.00001 170 4ZZ 0.00000 0.00000 0.00000 -0.00008 -0.00002 171 4XY 0.00000 0.00004 0.00000 0.00005 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 173 4YZ 0.00000 0.00002 0.00000 0.00001 0.00001 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 -0.00001 -0.00004 176 17 H 1S 0.00000 0.00000 0.00000 0.00007 0.00012 177 2S 0.00017 0.00001 0.00022 0.00129 0.00155 178 18 H 1S -0.00019 -0.00029 -0.00008 -0.00437 -0.00235 179 2S -0.00316 -0.00449 -0.00120 -0.01596 -0.00737 180 19 H 1S 0.00049 0.01125 0.08408 0.03103 0.00035 181 2S 0.00042 0.00731 0.05745 0.00190 0.00051 182 20 H 1S 0.00000 -0.00035 -0.00014 -0.00157 -0.00001 183 2S -0.00005 -0.00512 -0.00186 -0.00362 -0.00009 184 21 H 1S 0.00000 0.00000 0.00000 0.00008 0.00000 185 2S 0.00003 0.00030 0.00001 0.00141 0.00013 186 22 H 1S -0.00013 -0.00032 -0.00003 -0.00221 -0.00151 187 2S -0.00140 -0.00469 -0.00047 -0.01002 -0.00401 188 23 H 1S 0.07268 0.00937 0.01243 0.03099 0.05087 189 2S 0.04902 0.00576 0.00831 0.00325 0.05233 136 137 138 139 140 136 3PY 0.08647 137 3PZ 0.00000 0.08271 138 4XX 0.00000 0.00000 0.00153 139 4YY 0.00000 0.00000 -0.00013 0.00127 140 4ZZ 0.00000 0.00000 -0.00019 -0.00011 0.00155 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S -0.00135 0.00000 0.00000 -0.00012 0.00000 145 2S 0.01981 0.00000 -0.00025 0.00268 -0.00024 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.03352 0.00000 -0.00065 0.00261 -0.00066 148 2PZ 0.00000 -0.00105 0.00000 0.00000 0.00000 149 3S 0.01462 0.00000 -0.00141 0.00399 -0.00076 150 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 3PY 0.01389 0.00000 -0.00148 0.00187 -0.00133 152 3PZ 0.00000 -0.00252 0.00000 0.00000 0.00000 153 4XX -0.00148 0.00000 0.00000 -0.00001 0.00000 154 4YY 0.00187 0.00000 -0.00001 -0.00003 -0.00002 155 4ZZ -0.00133 0.00000 0.00000 -0.00002 0.00001 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00073 0.00000 0.00000 0.00000 159 15 C 1S 0.00009 0.00000 0.00000 0.00000 0.00000 160 2S -0.00232 -0.00025 0.00000 0.00000 0.00000 161 2PX -0.00098 -0.00008 0.00000 0.00000 0.00000 162 2PY -0.00470 -0.00037 0.00000 0.00001 0.00000 163 2PZ -0.00077 0.00008 0.00000 0.00001 0.00000 164 3S -0.00436 -0.00087 -0.00003 0.00002 0.00002 165 3PX -0.00073 -0.00032 0.00010 -0.00011 -0.00006 166 3PY -0.00395 0.00013 0.00000 0.00005 -0.00003 167 3PZ -0.00205 0.00050 -0.00003 0.00003 0.00003 168 4XX -0.00019 -0.00002 0.00000 0.00000 0.00000 169 4YY 0.00058 0.00002 0.00000 0.00000 0.00000 170 4ZZ -0.00009 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00013 0.00001 0.00000 0.00000 0.00000 172 4XZ -0.00006 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00005 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S -0.00001 -0.00007 0.00000 0.00000 0.00000 176 17 H 1S 0.00001 0.00008 0.00000 0.00000 0.00000 177 2S 0.00015 0.00141 0.00000 0.00000 -0.00002 178 18 H 1S -0.00115 -0.00094 -0.00001 0.00005 -0.00001 179 2S -0.00496 -0.00274 -0.00024 0.00067 -0.00013 180 19 H 1S 0.00735 0.05359 -0.00096 -0.00082 0.00563 181 2S 0.00719 0.05452 -0.00314 -0.00129 0.00598 182 20 H 1S -0.00260 -0.00140 0.00000 0.00002 0.00000 183 2S -0.00800 -0.00434 0.00026 -0.00016 -0.00008 184 21 H 1S 0.00025 0.00000 0.00000 0.00000 0.00000 185 2S 0.00311 0.00010 0.00000 0.00000 0.00000 186 22 H 1S -0.00178 -0.00010 0.00000 0.00003 0.00000 187 2S -0.00596 -0.00085 -0.00005 -0.00006 0.00020 188 23 H 1S 0.00701 0.00700 0.00413 -0.00084 -0.00079 189 2S 0.00597 0.00683 0.00486 -0.00160 -0.00211 141 142 143 144 145 141 4XY 0.00088 142 4XZ 0.00000 0.00075 143 4YZ 0.00000 0.00000 0.00093 144 14 C 1S 0.00000 0.00000 0.00000 2.05115 145 2S 0.00000 0.00000 0.00000 -0.01174 0.30652 146 2PX 0.00116 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00118 0.00000 0.00000 149 3S 0.00000 0.00000 0.00000 -0.03505 0.23274 150 3PX 0.00080 0.00000 0.00000 0.00000 0.00000 151 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PZ 0.00000 0.00000 0.00073 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 -0.00132 -0.00179 154 4YY 0.00000 0.00000 0.00000 -0.00122 -0.00379 155 4ZZ 0.00000 0.00000 0.00000 -0.00138 -0.00076 156 4XY -0.00014 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 -0.00016 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00021 160 2S 0.00001 0.00000 0.00000 -0.00020 0.00526 161 2PX 0.00001 0.00000 0.00001 -0.00065 0.01252 162 2PY 0.00002 0.00000 0.00001 -0.00024 0.00420 163 2PZ 0.00001 0.00000 0.00000 -0.00047 0.00915 164 3S 0.00002 0.00000 0.00004 0.00006 0.00388 165 3PX 0.00001 0.00000 0.00005 -0.00023 0.00558 166 3PY 0.00000 0.00002 0.00002 -0.00022 0.00301 167 3PZ 0.00006 0.00000 0.00000 -0.00027 0.00453 168 4XX 0.00000 0.00000 0.00000 -0.00003 0.00073 169 4YY 0.00000 0.00000 0.00000 0.00001 -0.00027 170 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00002 171 4XY 0.00000 0.00000 0.00000 -0.00003 0.00046 172 4XZ 0.00000 0.00000 0.00000 -0.00006 0.00104 173 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00035 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00008 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00003 0.00000 0.00001 0.00000 0.00000 179 2S 0.00007 -0.00005 0.00003 0.00000 0.00007 180 19 H 1S 0.00000 0.00004 0.00190 0.00000 -0.00012 181 2S 0.00000 0.00000 0.00043 0.00011 -0.00196 182 20 H 1S 0.00000 0.00000 0.00007 -0.00159 0.02648 183 2S 0.00000 0.00000 0.00033 -0.00053 0.00943 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00012 185 2S -0.00001 0.00000 0.00000 0.00017 -0.00240 186 22 H 1S 0.00006 0.00000 0.00001 -0.00153 0.02607 187 2S 0.00028 -0.00001 0.00006 -0.00059 0.00979 188 23 H 1S 0.00152 0.00159 0.00022 0.00000 -0.00013 189 2S 0.00034 0.00035 0.00006 0.00015 -0.00246 146 147 148 149 150 146 2PX 0.39666 147 2PY 0.00000 0.38323 148 2PZ 0.00000 0.00000 0.39948 149 3S 0.00000 0.00000 0.00000 0.32378 150 3PX 0.10699 0.00000 0.00000 0.00000 0.09297 151 3PY 0.00000 0.09884 0.00000 0.00000 0.00000 152 3PZ 0.00000 0.00000 0.10111 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 -0.00041 0.00000 154 4YY 0.00000 0.00000 0.00000 -0.00329 0.00000 155 4ZZ 0.00000 0.00000 0.00000 -0.00035 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S -0.00081 -0.00019 -0.00047 0.00046 -0.00074 160 2S 0.01639 0.00387 0.00908 0.00527 0.01274 161 2PX 0.01544 0.00934 0.01929 0.01422 0.00185 162 2PY 0.00961 -0.00062 0.00519 0.00998 0.00588 163 2PZ 0.02106 0.00448 0.00373 0.01300 0.01210 164 3S 0.01298 0.00263 0.01103 -0.00921 0.00556 165 3PX 0.00132 0.00522 0.00698 0.00006 -0.00474 166 3PY 0.00126 -0.00128 0.00176 0.00603 0.00058 167 3PZ 0.00979 0.00241 -0.00164 0.00746 0.00672 168 4XX -0.00076 0.00054 0.00115 0.00186 -0.00063 169 4YY -0.00031 -0.00005 -0.00020 -0.00154 -0.00071 170 4ZZ 0.00022 0.00016 -0.00049 0.00016 0.00061 171 4XY 0.00041 0.00005 0.00056 0.00022 0.00002 172 4XZ 0.00065 0.00055 0.00004 0.00071 0.00003 173 4YZ 0.00066 0.00002 0.00011 0.00022 0.00019 174 16 H 1S 0.00000 0.00000 0.00000 0.00007 0.00012 175 2S 0.00017 0.00001 0.00022 0.00129 0.00155 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 -0.00001 -0.00004 178 18 H 1S 0.00000 0.00000 0.00000 0.00008 0.00000 179 2S 0.00003 0.00030 0.00001 0.00141 0.00013 180 19 H 1S 0.00000 -0.00035 -0.00014 -0.00157 -0.00001 181 2S -0.00005 -0.00512 -0.00187 -0.00362 -0.00008 182 20 H 1S 0.00050 0.01126 0.08406 0.03103 0.00035 183 2S 0.00042 0.00732 0.05744 0.00189 0.00052 184 21 H 1S -0.00019 -0.00029 -0.00008 -0.00437 -0.00235 185 2S -0.00317 -0.00448 -0.00121 -0.01596 -0.00737 186 22 H 1S 0.07267 0.00939 0.01242 0.03098 0.05085 187 2S 0.04901 0.00578 0.00830 0.00322 0.05233 188 23 H 1S -0.00013 -0.00032 -0.00003 -0.00221 -0.00151 189 2S -0.00141 -0.00469 -0.00047 -0.01003 -0.00402 151 152 153 154 155 151 3PY 0.08648 152 3PZ 0.00000 0.08271 153 4XX 0.00000 0.00000 0.00153 154 4YY 0.00000 0.00000 -0.00013 0.00127 155 4ZZ 0.00000 0.00000 -0.00019 -0.00011 0.00155 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S -0.00021 -0.00038 -0.00002 0.00000 0.00000 160 2S 0.00169 0.00714 0.00048 -0.00018 0.00007 161 2PX 0.00640 0.01299 -0.00069 -0.00021 0.00064 162 2PY 0.00055 0.00305 0.00047 -0.00006 0.00011 163 2PZ 0.00233 -0.00201 0.00111 -0.00014 -0.00046 164 3S -0.00043 0.00617 0.00151 -0.00038 -0.00059 165 3PX 0.00522 0.00738 -0.00125 0.00007 0.00141 166 3PY -0.00004 0.00054 0.00055 -0.00037 -0.00011 167 3PZ 0.00065 -0.00173 0.00146 -0.00036 -0.00086 168 4XX 0.00051 0.00099 0.00007 -0.00004 -0.00008 169 4YY -0.00035 -0.00040 -0.00003 0.00002 -0.00003 170 4ZZ 0.00007 -0.00066 -0.00009 -0.00002 0.00003 171 4XY 0.00011 0.00014 -0.00002 0.00000 -0.00002 172 4XZ 0.00016 0.00000 0.00000 -0.00003 0.00001 173 4YZ 0.00004 -0.00002 0.00000 0.00000 -0.00001 174 16 H 1S 0.00001 0.00008 0.00000 0.00000 0.00000 175 2S 0.00015 0.00141 0.00000 0.00000 -0.00002 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S -0.00001 -0.00007 0.00000 0.00000 0.00000 178 18 H 1S 0.00025 0.00000 0.00000 0.00000 0.00000 179 2S 0.00311 0.00010 0.00000 0.00000 0.00000 180 19 H 1S -0.00259 -0.00140 0.00000 0.00002 0.00000 181 2S -0.00800 -0.00435 0.00026 -0.00016 -0.00008 182 20 H 1S 0.00736 0.05358 -0.00096 -0.00082 0.00563 183 2S 0.00720 0.05450 -0.00314 -0.00129 0.00598 184 21 H 1S -0.00114 -0.00094 -0.00001 0.00005 -0.00001 185 2S -0.00495 -0.00275 -0.00024 0.00067 -0.00013 186 22 H 1S 0.00703 0.00700 0.00412 -0.00084 -0.00079 187 2S 0.00599 0.00683 0.00486 -0.00159 -0.00211 188 23 H 1S -0.00178 -0.00010 0.00000 0.00003 0.00000 189 2S -0.00596 -0.00085 -0.00005 -0.00006 0.00020 156 157 158 159 160 156 4XY 0.00088 157 4XZ 0.00000 0.00075 158 4YZ 0.00000 0.00000 0.00093 159 15 C 1S -0.00003 -0.00007 -0.00002 2.05517 160 2S 0.00055 0.00116 0.00032 -0.01302 0.32316 161 2PX 0.00041 0.00081 0.00063 0.00000 0.00000 162 2PY 0.00004 0.00061 0.00002 0.00000 0.00000 163 2PZ 0.00063 0.00008 0.00008 0.00000 0.00000 164 3S 0.00020 0.00049 0.00017 -0.03768 0.23765 165 3PX 0.00003 0.00005 0.00014 0.00000 0.00000 166 3PY 0.00018 0.00004 0.00008 0.00000 0.00000 167 3PZ 0.00016 -0.00001 0.00000 0.00000 0.00000 168 4XX -0.00004 -0.00007 0.00002 -0.00096 -0.00809 169 4YY 0.00000 -0.00002 0.00000 -0.00144 0.00102 170 4ZZ -0.00001 0.00000 -0.00002 -0.00105 -0.00568 171 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 172 4XZ 0.00001 0.00002 -0.00001 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00020 175 2S 0.00000 0.00000 0.00000 0.00025 -0.00358 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00013 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S -0.00001 0.00000 0.00000 0.00000 0.00002 180 19 H 1S 0.00000 0.00000 0.00007 0.00000 0.00000 181 2S 0.00000 0.00000 0.00033 0.00000 0.00008 182 20 H 1S 0.00000 0.00005 0.00191 0.00000 -0.00012 183 2S 0.00000 0.00000 0.00043 0.00017 -0.00242 184 21 H 1S 0.00003 0.00000 0.00001 -0.00196 0.03100 185 2S 0.00007 -0.00005 0.00003 -0.00122 0.01284 186 22 H 1S 0.00152 0.00158 0.00022 0.00000 -0.00019 187 2S 0.00034 0.00035 0.00006 0.00017 -0.00331 188 23 H 1S 0.00006 0.00000 0.00001 0.00000 0.00000 189 2S 0.00028 -0.00001 0.00006 0.00000 0.00006 161 162 163 164 165 161 2PX 0.35994 162 2PY 0.00000 0.40873 163 2PZ 0.00000 0.00000 0.38740 164 3S 0.00000 0.00000 0.00000 0.31803 165 3PX 0.10672 0.00000 0.00000 0.00000 0.11478 166 3PY 0.00000 0.07895 0.00000 0.00000 0.00000 167 3PZ 0.00000 0.00000 0.10154 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 -0.00571 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00250 0.00000 170 4ZZ 0.00000 0.00000 0.00000 -0.00548 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S -0.00009 0.00000 -0.00061 -0.00361 0.00018 175 2S -0.00147 0.00000 -0.00933 -0.01395 0.00008 176 17 H 1S 0.00000 0.00000 0.00000 0.00010 0.00001 177 2S 0.00001 0.00019 0.00033 0.00160 0.00002 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00006 0.00000 0.00024 0.00003 180 19 H 1S 0.00000 0.00000 0.00000 0.00005 0.00001 181 2S 0.00001 0.00016 0.00016 0.00061 -0.00021 182 20 H 1S -0.00008 0.00000 -0.00044 -0.00292 0.00038 183 2S -0.00014 -0.00011 -0.00793 -0.01233 0.00418 184 21 H 1S 0.00194 0.09569 0.00082 0.04283 0.00022 185 2S 0.00095 0.06306 0.00007 0.02129 -0.00060 186 22 H 1S -0.00045 -0.00001 -0.00004 -0.00058 -0.00513 187 2S -0.00769 -0.00007 -0.00015 0.00030 -0.01844 188 23 H 1S 0.00000 0.00000 0.00000 -0.00003 0.00022 189 2S 0.00021 0.00011 0.00000 -0.00019 0.00192 166 167 168 169 170 166 3PY 0.06074 167 3PZ 0.00000 0.10189 168 4XX 0.00000 0.00000 0.00135 169 4YY 0.00000 0.00000 -0.00016 0.00180 170 4ZZ 0.00000 0.00000 0.00005 -0.00025 0.00133 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S -0.00007 -0.00367 0.00001 -0.00001 0.00008 175 2S -0.00018 -0.01490 0.00036 -0.00034 0.00043 176 17 H 1S 0.00005 0.00019 0.00000 0.00000 0.00000 177 2S 0.00097 0.00234 0.00000 -0.00002 0.00001 178 18 H 1S -0.00003 0.00000 0.00000 0.00000 0.00000 179 2S -0.00008 0.00002 0.00000 0.00000 0.00000 180 19 H 1S -0.00004 0.00007 0.00000 0.00000 0.00000 181 2S -0.00002 0.00116 0.00001 -0.00002 0.00000 182 20 H 1S -0.00004 -0.00296 -0.00001 0.00000 0.00009 183 2S -0.00036 -0.01456 -0.00037 -0.00014 0.00094 184 21 H 1S 0.04405 0.00059 -0.00105 0.00730 -0.00117 185 2S 0.04340 -0.00035 -0.00217 0.00665 -0.00264 186 22 H 1S 0.00029 -0.00014 0.00014 0.00000 -0.00001 187 2S 0.00079 0.00093 0.00097 -0.00013 -0.00020 188 23 H 1S -0.00013 0.00003 0.00000 0.00000 0.00000 189 2S -0.00029 0.00018 -0.00001 -0.00002 0.00001 171 172 173 174 175 171 4XY 0.00048 172 4XZ 0.00000 0.00093 173 4YZ 0.00000 0.00000 0.00070 174 16 H 1S 0.00000 0.00003 0.00000 0.21711 175 2S 0.00000 0.00011 -0.00003 0.11549 0.16460 176 17 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00091 177 2S 0.00000 0.00000 0.00000 -0.00091 -0.00540 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 -0.00014 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00002 182 20 H 1S 0.00000 0.00003 0.00000 0.00000 0.00000 183 2S -0.00001 0.00003 -0.00002 0.00000 -0.00017 184 21 H 1S 0.00024 0.00002 0.00010 -0.00001 -0.00094 185 2S 0.00004 0.00001 0.00003 -0.00100 -0.00541 186 22 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 187 2S -0.00003 -0.00004 0.00000 0.00000 -0.00002 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00001 0.00000 0.00000 0.00000 0.00001 176 177 178 179 180 176 17 H 1S 0.21712 177 2S 0.11549 0.16461 178 18 H 1S -0.00001 -0.00094 0.21686 179 2S -0.00100 -0.00541 0.11421 0.16206 180 19 H 1S 0.00000 0.00000 -0.00001 -0.00031 0.21600 181 2S 0.00000 -0.00017 -0.00042 -0.00063 0.11847 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00004 183 2S 0.00000 0.00002 0.00000 -0.00017 -0.00180 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00001 0.00000 -0.00011 0.00038 188 23 H 1S 0.00000 0.00000 0.00000 -0.00013 -0.00049 189 2S 0.00000 -0.00002 -0.00018 -0.00058 -0.00773 181 182 183 184 185 181 2S 0.17431 182 20 H 1S -0.00180 0.21600 183 2S -0.00861 0.11847 0.17433 184 21 H 1S 0.00000 -0.00001 -0.00041 0.21686 185 2S -0.00017 -0.00031 -0.00063 0.11422 0.16207 186 22 H 1S 0.00044 -0.00049 -0.00854 0.00000 -0.00013 187 2S 0.00407 -0.00773 -0.02591 -0.00018 -0.00059 188 23 H 1S -0.00854 0.00000 0.00044 0.00000 0.00000 189 2S -0.02591 0.00038 0.00408 0.00000 -0.00011 186 187 188 189 186 22 H 1S 0.21404 187 2S 0.11478 0.16534 188 23 H 1S -0.00006 -0.00199 0.21404 189 2S -0.00199 -0.00698 0.11478 0.16536 Gross orbital populations: 1 1 1 C 1S 1.99201 2 2S 0.71441 3 2PX 0.70977 4 2PY 0.51692 5 2PZ 0.73154 6 3S 0.46943 7 3PX 0.23151 8 3PY 0.10868 9 3PZ 0.24871 10 4XX 0.01212 11 4YY 0.00097 12 4ZZ 0.01387 13 4XY 0.01754 14 4XZ 0.00776 15 4YZ 0.01664 16 2 C 1S 1.99235 17 2S 0.70388 18 2PX 0.59061 19 2PY 0.75218 20 2PZ 0.65200 21 3S 0.49977 22 3PX 0.22993 23 3PY 0.17300 24 3PZ 0.28459 25 4XX -0.00429 26 4YY 0.00769 27 4ZZ -0.00639 28 4XY 0.01188 29 4XZ 0.01192 30 4YZ 0.01306 31 3 C 1S 1.99235 32 2S 0.70388 33 2PX 0.59066 34 2PY 0.75208 35 2PZ 0.65207 36 3S 0.49972 37 3PX 0.22997 38 3PY 0.17293 39 3PZ 0.28461 40 4XX -0.00429 41 4YY 0.00768 42 4ZZ -0.00638 43 4XY 0.01189 44 4XZ 0.01191 45 4YZ 0.01306 46 4 H 1S 0.53879 47 2S 0.31008 48 5 H 1S 0.53160 49 2S 0.30282 50 6 H 1S 0.53160 51 2S 0.30281 52 7 H 1S 0.53920 53 2S 0.31090 54 8 O 1S 1.99239 55 2S 0.89948 56 2PX 0.91392 57 2PY 0.95088 58 2PZ 1.03250 59 3S 1.02313 60 3PX 0.50561 61 3PY 0.56741 62 3PZ 0.59986 63 4XX 0.00218 64 4YY -0.00150 65 4ZZ -0.00786 66 4XY 0.00778 67 4XZ 0.00380 68 4YZ 0.00596 69 9 O 1S 1.99239 70 2S 0.89948 71 2PX 0.91390 72 2PY 0.95077 73 2PZ 1.03262 74 3S 1.02314 75 3PX 0.50563 76 3PY 0.56732 77 3PZ 0.59997 78 4XX 0.00218 79 4YY -0.00148 80 4ZZ -0.00787 81 4XY 0.00778 82 4XZ 0.00380 83 4YZ 0.00596 84 10 C 1S 1.99202 85 2S 0.70497 86 2PX 0.62053 87 2PY 0.74796 88 2PZ 0.71276 89 3S 0.50200 90 3PX 0.40158 91 3PY 0.19982 92 3PZ 0.21554 93 4XX -0.01877 94 4YY 0.00145 95 4ZZ 0.00195 96 4XY 0.00681 97 4XZ 0.00540 98 4YZ 0.01181 99 11 C 1S 1.99202 100 2S 0.70498 101 2PX 0.62052 102 2PY 0.74796 103 2PZ 0.71274 104 3S 0.50199 105 3PX 0.40152 106 3PY 0.19985 107 3PZ 0.21556 108 4XX -0.01877 109 4YY 0.00146 110 4ZZ 0.00194 111 4XY 0.00682 112 4XZ 0.00540 113 4YZ 0.01181 114 12 C 1S 1.99276 115 2S 0.70021 116 2PX 0.62545 117 2PY 0.72143 118 2PZ 0.68654 119 3S 0.59458 120 3PX 0.30064 121 3PY 0.25806 122 3PZ 0.26732 123 4XX -0.01312 124 4YY 0.01112 125 4ZZ -0.00681 126 4XY 0.00435 127 4XZ 0.00835 128 4YZ 0.00663 129 13 C 1S 1.99221 130 2S 0.68115 131 2PX 0.70430 132 2PY 0.68831 133 2PZ 0.70885 134 3S 0.58526 135 3PX 0.30528 136 3PY 0.26731 137 3PZ 0.31053 138 4XX 0.00285 139 4YY -0.00231 140 4ZZ 0.00533 141 4XY 0.00729 142 4XZ 0.00598 143 4YZ 0.00733 144 14 C 1S 1.99221 145 2S 0.68115 146 2PX 0.70429 147 2PY 0.68831 148 2PZ 0.70885 149 3S 0.58525 150 3PX 0.30523 151 3PY 0.26736 152 3PZ 0.31049 153 4XX 0.00285 154 4YY -0.00231 155 4ZZ 0.00533 156 4XY 0.00729 157 4XZ 0.00599 158 4YZ 0.00733 159 15 C 1S 1.99276 160 2S 0.70020 161 2PX 0.62543 162 2PY 0.72148 163 2PZ 0.68651 164 3S 0.59463 165 3PX 0.30060 166 3PY 0.25811 167 3PZ 0.26727 168 4XX -0.01311 169 4YY 0.01113 170 4ZZ -0.00681 171 4XY 0.00435 172 4XZ 0.00835 173 4YZ 0.00663 174 16 H 1S 0.53330 175 2S 0.34519 176 17 H 1S 0.53330 177 2S 0.34519 178 18 H 1S 0.53324 179 2S 0.33865 180 19 H 1S 0.53124 181 2S 0.34274 182 20 H 1S 0.53124 183 2S 0.34274 184 21 H 1S 0.53324 185 2S 0.33864 186 22 H 1S 0.52576 187 2S 0.32935 188 23 H 1S 0.52576 189 2S 0.32935 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669241 -0.053346 -0.053330 0.361533 0.005551 0.005552 2 C -0.053346 4.932023 0.471471 0.003748 0.367979 -0.040680 3 C -0.053330 0.471471 4.931977 0.003753 -0.040667 0.367981 4 H 0.361533 0.003748 0.003753 0.626072 -0.000345 -0.000344 5 H 0.005551 0.367979 -0.040667 -0.000345 0.562694 -0.001619 6 H 0.005552 -0.040680 0.367981 -0.000344 -0.001619 0.562665 7 H 0.355657 0.004160 0.004155 -0.059683 0.000066 0.000066 8 O 0.250623 -0.036299 0.226593 -0.044654 0.002058 -0.034805 9 O 0.250657 0.226585 -0.036300 -0.044651 -0.034813 0.002058 10 C -0.000103 -0.021727 -0.036101 -0.000765 0.000174 0.001387 11 C -0.000108 -0.036052 -0.021665 -0.000759 0.001385 0.000167 12 C 0.000366 -0.012635 0.159091 0.001401 0.002268 -0.034836 13 C -0.000034 -0.012974 -0.025118 -0.000039 0.000141 -0.002546 14 C -0.000034 -0.025178 -0.012998 -0.000039 -0.002552 0.000143 15 C 0.000365 0.159181 -0.012657 0.001404 -0.034863 0.002270 16 H -0.000234 0.000656 0.000523 0.001126 -0.000176 0.000013 17 H -0.000235 0.000524 0.000659 0.001128 0.000013 -0.000176 18 H -0.000118 0.001637 -0.014492 -0.000006 -0.000062 -0.000543 19 H -0.000011 0.000640 -0.006427 -0.000003 -0.000585 0.008626 20 H -0.000011 -0.006428 0.000642 -0.000003 0.008632 -0.000587 21 H -0.000118 -0.014509 0.001641 -0.000006 -0.000547 -0.000062 22 H 0.000001 0.002912 0.000494 0.000002 -0.000344 0.000025 23 H 0.000001 0.000493 0.002909 0.000002 0.000025 -0.000344 7 8 9 10 11 12 1 C 0.355657 0.250623 0.250657 -0.000103 -0.000108 0.000366 2 C 0.004160 -0.036299 0.226585 -0.021727 -0.036052 -0.012635 3 C 0.004155 0.226593 -0.036300 -0.036101 -0.021665 0.159091 4 H -0.059683 -0.044654 -0.044651 -0.000765 -0.000759 0.001401 5 H 0.000066 0.002058 -0.034813 0.000174 0.001385 0.002268 6 H 0.000066 -0.034805 0.002058 0.001387 0.000167 -0.034836 7 H 0.620120 -0.037548 -0.037554 0.000462 0.000461 -0.000134 8 O -0.037548 8.234594 -0.040871 0.002961 0.003090 -0.032983 9 O -0.037554 -0.040871 8.234641 0.003096 0.002950 -0.000165 10 C 0.000462 0.002961 0.003096 4.882714 0.551386 -0.040501 11 C 0.000461 0.003090 0.002950 0.551386 4.882515 0.528011 12 C -0.000134 -0.032983 -0.000165 -0.040501 0.528011 5.034189 13 C 0.000005 0.000865 0.000257 -0.029301 -0.024939 0.365934 14 C 0.000005 0.000257 0.000867 -0.024930 -0.029305 -0.038517 15 C -0.000134 -0.000168 -0.032996 0.527936 -0.040472 -0.023545 16 H -0.000005 -0.000045 0.000095 0.368953 -0.050666 0.005937 17 H -0.000005 0.000093 -0.000046 -0.050676 0.368952 -0.050518 18 H 0.000001 0.001671 -0.000020 0.006848 -0.036893 0.361980 19 H 0.000000 0.000186 -0.000005 0.000770 0.004050 -0.039150 20 H 0.000000 -0.000005 0.000187 0.004050 0.000771 0.002019 21 H 0.000001 -0.000020 0.001671 -0.036892 0.006848 0.000279 22 H 0.000000 -0.000001 -0.000042 -0.006290 0.002365 0.002072 23 H 0.000000 -0.000042 -0.000001 0.002368 -0.006295 -0.033041 13 14 15 16 17 18 1 C -0.000034 -0.000034 0.000365 -0.000234 -0.000235 -0.000118 2 C -0.012974 -0.025178 0.159181 0.000656 0.000524 0.001637 3 C -0.025118 -0.012998 -0.012657 0.000523 0.000659 -0.014492 4 H -0.000039 -0.000039 0.001404 0.001126 0.001128 -0.000006 5 H 0.000141 -0.002552 -0.034863 -0.000176 0.000013 -0.000062 6 H -0.002546 0.000143 0.002270 0.000013 -0.000176 -0.000543 7 H 0.000005 0.000005 -0.000134 -0.000005 -0.000005 0.000001 8 O 0.000865 0.000257 -0.000168 -0.000045 0.000093 0.001671 9 O 0.000257 0.000867 -0.032996 0.000095 -0.000046 -0.000020 10 C -0.029301 -0.024930 0.527936 0.368953 -0.050676 0.006848 11 C -0.024939 -0.029305 -0.040472 -0.050666 0.368952 -0.036893 12 C 0.365934 -0.038517 -0.023545 0.005937 -0.050518 0.361980 13 C 5.086004 0.334335 -0.038509 -0.000131 0.005176 -0.051168 14 C 0.334335 5.086157 0.365872 0.005176 -0.000131 0.005495 15 C -0.038509 0.365872 5.034249 -0.050514 0.005936 0.000278 16 H -0.000131 0.005176 -0.050514 0.612702 -0.007235 -0.000140 17 H 0.005176 -0.000131 0.005936 -0.007235 0.612713 -0.007364 18 H -0.051168 0.005495 0.000278 -0.000140 -0.007364 0.607347 19 H 0.359019 -0.030670 0.002020 0.000015 -0.000175 -0.001370 20 H -0.030675 0.359006 -0.039167 -0.000175 0.000015 -0.000179 21 H 0.005494 -0.051161 0.361976 -0.007364 -0.000140 -0.000004 22 H -0.035434 0.363280 -0.033014 -0.000024 0.000005 -0.000119 23 H 0.363297 -0.035453 0.002073 0.000005 -0.000024 -0.000895 19 20 21 22 23 1 C -0.000011 -0.000011 -0.000118 0.000001 0.000001 2 C 0.000640 -0.006428 -0.014509 0.002912 0.000493 3 C -0.006427 0.000642 0.001641 0.000494 0.002909 4 H -0.000003 -0.000003 -0.000006 0.000002 0.000002 5 H -0.000585 0.008632 -0.000547 -0.000344 0.000025 6 H 0.008626 -0.000587 -0.000062 0.000025 -0.000344 7 H 0.000000 0.000000 0.000001 0.000000 0.000000 8 O 0.000186 -0.000005 -0.000020 -0.000001 -0.000042 9 O -0.000005 0.000187 0.001671 -0.000042 -0.000001 10 C 0.000770 0.004050 -0.036892 -0.006290 0.002368 11 C 0.004050 0.000771 0.006848 0.002365 -0.006295 12 C -0.039150 0.002019 0.000279 0.002072 -0.033041 13 C 0.359019 -0.030675 0.005494 -0.035434 0.363297 14 C -0.030670 0.359006 -0.051161 0.363280 -0.035453 15 C 0.002020 -0.039167 0.361976 -0.033014 0.002073 16 H 0.000015 -0.000175 -0.007364 -0.000024 0.000005 17 H -0.000175 0.000015 -0.000140 0.000005 -0.000024 18 H -0.001370 -0.000179 -0.000004 -0.000119 -0.000895 19 H 0.627254 -0.012253 -0.000179 0.004903 -0.042683 20 H -0.012253 0.627276 -0.001362 -0.042680 0.004906 21 H -0.000179 -0.001362 0.607355 -0.000900 -0.000119 22 H 0.004903 -0.042680 -0.000900 0.608933 -0.011029 23 H -0.042683 0.004906 -0.000119 -0.011029 0.608957 Mulliken charges: 1 1 C 0.208136 2 C 0.087821 3 C 0.087866 4 H 0.151128 5 H 0.165585 6 H 0.165588 7 H 0.149903 8 O -0.495552 9 O -0.495599 10 C -0.105819 11 C -0.105797 12 C -0.157525 13 C -0.269659 14 C -0.269625 15 C -0.157519 16 H 0.121508 17 H 0.121510 18 H 0.128115 19 H 0.126026 20 H 0.126020 21 H 0.128121 22 H 0.144883 23 H 0.144887 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.509167 2 C 0.253406 3 C 0.253454 8 O -0.495552 9 O -0.495599 10 C 0.015689 11 C 0.015713 12 C -0.029411 13 C 0.001254 14 C 0.001279 15 C -0.029399 APT charges: 1 1 C -0.524177 2 C -0.353771 3 C -0.353641 4 H 0.304522 5 H 0.483271 6 H 0.483142 7 H 0.634304 8 O -0.332983 9 O -0.333036 10 C -0.497400 11 C -0.497325 12 C -0.482048 13 C -0.945976 14 C -0.945847 15 C -0.482228 16 H 0.489230 17 H 0.489190 18 H 0.466459 19 H 0.407848 20 H 0.407748 21 H 0.466490 22 H 0.558130 23 H 0.558100 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.414649 2 C 0.129500 3 C 0.129501 8 O -0.332983 9 O -0.333036 10 C -0.008169 11 C -0.008136 12 C -0.015589 13 C 0.019971 14 C 0.020030 15 C -0.015738 Electronic spatial extent (au): = 1410.8694 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4374 Y= 0.0002 Z= -0.6649 Tot= 0.7958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6251 YY= -66.2825 ZZ= -62.7799 XY= -0.0024 XZ= 3.8727 YZ= -0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0626 YY= -1.7200 ZZ= 1.7826 XY= -0.0024 XZ= 3.8727 YZ= -0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3748 YYY= 0.0050 ZZZ= -3.1490 XYY= -4.3855 XXY= -0.0070 XXZ= 2.3012 XZZ= 9.8008 YZZ= -0.0022 YYZ= -2.9603 XYZ= -0.0070 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6893 YYYY= -455.1761 ZZZZ= -374.2059 XXXY= -0.0297 XXXZ= 9.5811 YYYX= 0.0032 YYYZ= -0.0028 ZZZX= 10.5918 ZZZY= 0.0078 XXYY= -266.3763 XXZZ= -239.5799 YYZZ= -133.2991 XXYZ= -0.0030 YYXZ= 2.6234 ZZXY= 0.0021 N-N= 6.586085829371D+02 E-N=-2.482286289956D+03 KE= 4.957891838518D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163914 29.027135 2 O -19.163894 29.027143 3 O -10.286460 15.889739 4 O -10.242687 15.882574 5 O -10.242152 15.893710 6 O -10.187133 15.884359 7 O -10.187116 15.886624 8 O -10.186830 15.885238 9 O -10.186665 15.891353 10 O -10.168967 15.876888 11 O -10.168459 15.886272 12 O -1.082302 2.281190 13 O -0.993391 2.765537 14 O -0.837186 1.387768 15 O -0.757767 1.701603 16 O -0.738128 1.479153 17 O -0.733932 1.508597 18 O -0.638596 1.878882 19 O -0.608263 1.658434 20 O -0.605046 1.474222 21 O -0.588937 1.404272 22 O -0.528070 1.220377 23 O -0.500991 1.094812 24 O -0.491872 1.131437 25 O -0.473673 1.379875 26 O -0.455837 1.073753 27 O -0.443120 1.579147 28 O -0.425382 1.499335 29 O -0.410441 1.463042 30 O -0.399138 1.225079 31 O -0.392709 1.412481 32 O -0.383713 1.619408 33 O -0.360421 1.477904 34 O -0.355807 1.406748 35 O -0.342284 2.176657 36 O -0.331824 1.831792 37 O -0.323116 1.598909 38 O -0.319421 1.390273 39 O -0.273352 1.543133 40 O -0.198830 1.477100 41 O -0.186879 1.722640 42 V 0.005930 1.530699 43 V 0.019101 1.559217 44 V 0.078060 0.905420 45 V 0.101100 1.301720 46 V 0.106975 1.765955 47 V 0.113309 0.960018 48 V 0.129690 1.412505 49 V 0.136535 1.020797 50 V 0.141435 1.650882 51 V 0.145595 1.326945 52 V 0.165785 1.506959 53 V 0.171164 1.265986 54 V 0.177462 2.081713 55 V 0.186036 1.325589 56 V 0.193997 1.257396 57 V 0.201062 1.189924 58 V 0.204920 1.857556 59 V 0.242638 1.294906 60 V 0.243550 1.344132 61 V 0.246202 1.479862 62 V 0.309034 1.659814 63 V 0.313252 1.479146 64 V 0.327752 1.969757 65 V 0.360814 2.360768 66 V 0.434733 1.985426 67 V 0.467521 1.773623 68 V 0.477456 1.914311 69 V 0.497641 1.773273 70 V 0.506211 2.037017 71 V 0.524942 2.185392 72 V 0.535788 2.539198 73 V 0.537503 1.838496 74 V 0.567291 1.920588 75 V 0.568562 2.043456 76 V 0.577418 1.970532 77 V 0.583397 2.334121 78 V 0.604423 2.045845 79 V 0.641477 2.022195 80 V 0.652265 2.614795 81 V 0.659478 2.489307 82 V 0.688212 2.482645 83 V 0.702193 2.264494 84 V 0.726619 2.406908 85 V 0.744905 2.523358 86 V 0.774383 2.630999 87 V 0.775884 2.354056 88 V 0.801061 2.692973 89 V 0.816266 2.476635 90 V 0.837222 2.554378 91 V 0.837934 2.585352 92 V 0.848578 2.554816 93 V 0.848777 2.770530 94 V 0.863249 2.746177 95 V 0.864892 2.527256 96 V 0.880486 2.371310 97 V 0.884229 2.798445 98 V 0.892387 2.699208 99 V 0.893250 2.452280 100 V 0.907824 2.747391 101 V 0.938219 2.571984 102 V 0.944823 2.524640 103 V 0.954400 2.755124 104 V 0.962559 2.530050 105 V 0.982514 2.441742 106 V 1.029862 2.690088 107 V 1.064464 2.450797 108 V 1.086262 2.993771 109 V 1.122050 2.877122 110 V 1.144909 2.503246 111 V 1.147193 2.554207 112 V 1.196603 2.585923 113 V 1.224707 2.451323 114 V 1.231773 2.876520 115 V 1.245498 2.478678 116 V 1.297476 2.511531 117 V 1.344905 2.607625 118 V 1.374623 3.124245 119 V 1.431267 2.578121 120 V 1.440147 2.656849 121 V 1.463568 2.576154 122 V 1.476340 2.705504 123 V 1.480435 2.654455 124 V 1.543891 2.793727 125 V 1.580794 2.916067 126 V 1.633071 2.802565 127 V 1.652792 2.866621 128 V 1.657487 2.802599 129 V 1.710539 2.860720 130 V 1.726713 2.975152 131 V 1.756316 2.871159 132 V 1.763785 3.101064 133 V 1.787103 3.000192 134 V 1.854119 3.079394 135 V 1.867167 3.244011 136 V 1.890517 3.359396 137 V 1.904263 3.244898 138 V 1.937032 3.850720 139 V 1.971090 3.351463 140 V 1.985238 3.390143 141 V 1.994326 3.627010 142 V 2.016984 3.348306 143 V 2.027817 3.710569 144 V 2.029065 3.573636 145 V 2.070505 3.515197 146 V 2.094957 3.415725 147 V 2.120218 3.509867 148 V 2.152149 3.660205 149 V 2.172438 3.668755 150 V 2.198763 3.524761 151 V 2.241570 3.550154 152 V 2.248827 3.643038 153 V 2.288186 3.666951 154 V 2.297428 3.636138 155 V 2.319301 3.622396 156 V 2.328149 3.671739 157 V 2.367130 3.732806 158 V 2.407004 3.698379 159 V 2.410540 3.830526 160 V 2.447931 3.862831 161 V 2.458540 3.838638 162 V 2.462213 3.861145 163 V 2.515069 3.921149 164 V 2.548439 4.010621 165 V 2.594706 4.321113 166 V 2.632886 4.380261 167 V 2.658532 4.255546 168 V 2.685542 4.264762 169 V 2.695447 4.394471 170 V 2.700908 4.328920 171 V 2.735194 4.248781 172 V 2.755518 4.280762 173 V 2.839751 4.447380 174 V 2.853407 4.627112 175 V 2.869568 4.634579 176 V 2.939306 4.756077 177 V 3.125345 4.954317 178 V 3.132980 4.821418 179 V 4.016029 10.859724 180 V 4.118465 10.602648 181 V 4.151371 10.153209 182 V 4.247206 10.260405 183 V 4.287174 10.374983 184 V 4.389978 10.568817 185 V 4.421313 10.507766 186 V 4.464748 10.424816 187 V 4.521913 10.546744 188 V 4.645713 10.712754 189 V 4.892721 11.636718 Total kinetic energy from orbitals= 4.957891838518D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.803 0.013 173.585 -16.431 0.008 165.687 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 -0.022879532 0.000013235 -0.021291324 2 6 0.004293249 0.014621414 0.020511297 3 6 0.004270930 -0.014634285 0.020499157 4 1 0.008495170 -0.000001513 -0.002827174 5 1 0.000355660 -0.003916655 -0.011776187 6 1 0.000375034 0.003908213 -0.011782329 7 1 0.000567646 -0.000002873 0.007632384 8 8 0.004009252 0.018076917 -0.000479164 9 8 0.003992791 -0.018080434 -0.000478187 10 6 -0.004967170 -0.015221654 0.013690833 11 6 -0.004957136 0.015217914 0.013683289 12 6 0.011018357 0.001669189 -0.018265081 13 6 -0.014053970 -0.008920323 -0.000096794 14 6 -0.014053840 0.008925138 -0.000088775 15 6 0.011009953 -0.001643869 -0.018272298 16 1 0.001478698 0.000386355 -0.000141011 17 1 0.001471439 -0.000387154 -0.000138518 18 1 -0.001652040 -0.000163257 0.003617377 19 1 0.000765777 -0.000217249 0.004956023 20 1 0.000768467 0.000223849 0.004948856 21 1 -0.001652837 0.000150446 0.003613672 22 1 0.005672618 -0.002516405 -0.003756301 23 1 0.005671482 0.002513001 -0.003759745 ------------------------------------------------------------------- Cartesian Forces: Max 0.022879532 RMS 0.009297497 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015479589 RMS 0.003590838 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04160 0.00021 0.00190 0.00241 0.00411 Eigenvalues --- 0.01344 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03346 0.03487 Eigenvalues --- 0.03607 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05539 0.07206 0.07278 0.07504 Eigenvalues --- 0.07652 0.07883 0.08526 0.09268 0.09516 Eigenvalues --- 0.09586 0.10108 0.10658 0.10979 0.11818 Eigenvalues --- 0.11896 0.12700 0.14578 0.18653 0.19123 Eigenvalues --- 0.23562 0.25504 0.25894 0.26152 0.28653 Eigenvalues --- 0.29815 0.29994 0.30413 0.31514 0.31910 Eigenvalues --- 0.32179 0.32740 0.33971 0.35270 0.35275 Eigenvalues --- 0.35973 0.36063 0.37418 0.38796 0.39133 Eigenvalues --- 0.41540 0.41731 0.43882 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 0.55199 0.55173 0.18635 -0.18634 -0.14237 D29 R5 D45 D51 D54 1 0.14233 -0.13195 -0.12183 0.12182 0.12041 RFO step: Lambda0=4.222549953D-03 Lambda=-1.19704782D-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)= 0.03930520 RMS(Int)= 0.00049641 Iteration 2 RMS(Cart)= 0.00048862 RMS(Int)= 0.00016061 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07465 -0.00408 0.00000 -0.00194 -0.00194 2.07270 R2 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07564 R3 2.74592 -0.01548 0.00000 -0.04369 -0.04348 2.70244 R4 2.74586 -0.01548 0.00000 -0.04366 -0.04346 2.70240 R5 2.64442 0.00247 0.00000 -0.02294 -0.02278 2.62164 R6 2.02813 0.00530 0.00000 0.00886 0.00886 2.03699 R7 2.66733 -0.00892 0.00000 -0.03078 -0.03087 2.63646 R8 4.04703 0.00083 0.00000 0.18375 0.18387 4.23090 R9 2.02808 0.00531 0.00000 0.00889 0.00889 2.03696 R10 2.66719 -0.00892 0.00000 -0.03074 -0.03082 2.63637 R11 4.04837 0.00084 0.00000 0.18348 0.18360 4.23197 R12 2.66055 -0.01154 0.00000 0.00286 0.00257 2.66312 R13 2.62366 0.01190 0.00000 -0.00455 -0.00468 2.61898 R14 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R15 2.62361 0.01190 0.00000 -0.00453 -0.00467 2.61893 R16 2.05228 0.00072 0.00000 0.00192 0.00192 2.05419 R17 2.85364 0.00361 0.00000 0.00565 0.00561 2.85925 R18 2.05831 -0.00041 0.00000 -0.00073 -0.00073 2.05758 R19 2.91503 0.00339 0.00000 0.01877 0.01866 2.93369 R20 2.08946 -0.00452 0.00000 -0.01017 -0.01017 2.07929 R21 2.10004 -0.00712 0.00000 -0.01745 -0.01745 2.08259 R22 2.85371 0.00361 0.00000 0.00562 0.00557 2.85928 R23 2.08944 -0.00451 0.00000 -0.01015 -0.01015 2.07929 R24 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R25 2.05835 -0.00042 0.00000 -0.00075 -0.00075 2.05760 A1 2.03078 -0.00764 0.00000 -0.07376 -0.07368 1.95710 A2 1.89739 0.00171 0.00000 0.01534 0.01503 1.91242 A3 1.89744 0.00171 0.00000 0.01533 0.01502 1.91246 A4 1.88610 0.00076 0.00000 0.01879 0.01840 1.90450 A5 1.88611 0.00076 0.00000 0.01879 0.01840 1.90451 A6 1.85875 0.00363 0.00000 0.01214 0.01205 1.87080 A7 2.29951 -0.00320 0.00000 -0.03813 -0.03822 2.26130 A8 1.90614 -0.00306 0.00000 -0.00135 -0.00143 1.90472 A9 1.88257 -0.00060 0.00000 -0.00882 -0.00860 1.87396 A10 1.94719 0.00303 0.00000 0.03840 0.03853 1.98573 A11 1.53343 0.00225 0.00000 0.00122 0.00038 1.53381 A12 1.77892 0.00558 0.00000 0.01670 0.01661 1.79554 A13 2.29960 -0.00319 0.00000 -0.03811 -0.03819 2.26140 A14 1.90625 -0.00306 0.00000 -0.00137 -0.00145 1.90480 A15 1.88251 -0.00062 0.00000 -0.00886 -0.00865 1.87386 A16 1.94748 0.00302 0.00000 0.03828 0.03841 1.98589 A17 1.53291 0.00226 0.00000 0.00140 0.00057 1.53348 A18 1.77862 0.00559 0.00000 0.01679 0.01671 1.79533 A19 1.86979 0.00119 0.00000 -0.00281 -0.00282 1.86697 A20 1.86980 0.00120 0.00000 -0.00281 -0.00281 1.86698 A21 2.06022 -0.00030 0.00000 0.00496 0.00480 2.06502 A22 2.09698 0.00015 0.00000 -0.00217 -0.00229 2.09469 A23 2.10989 -0.00011 0.00000 -0.00749 -0.00757 2.10232 A24 2.06024 -0.00029 0.00000 0.00497 0.00481 2.06505 A25 2.09696 0.00015 0.00000 -0.00217 -0.00228 2.09468 A26 2.10989 -0.00011 0.00000 -0.00750 -0.00758 2.10231 A27 1.70220 0.00252 0.00000 0.00319 0.00321 1.70540 A28 1.66229 0.00102 0.00000 -0.01264 -0.01280 1.64948 A29 1.71213 0.00001 0.00000 0.00313 0.00332 1.71545 A30 2.09447 0.00006 0.00000 0.00586 0.00600 2.10047 A31 2.09662 -0.00077 0.00000 -0.00755 -0.00770 2.08892 A32 2.01607 -0.00078 0.00000 0.00428 0.00427 2.02034 A33 1.96887 -0.00151 0.00000 -0.00029 -0.00050 1.96837 A34 1.93895 -0.00148 0.00000 -0.00834 -0.00826 1.93069 A35 1.87870 0.00170 0.00000 0.00320 0.00326 1.88197 A36 1.92721 0.00171 0.00000 0.00914 0.00913 1.93634 A37 1.90599 0.00023 0.00000 -0.00329 -0.00315 1.90284 A38 1.83857 -0.00054 0.00000 -0.00059 -0.00061 1.83796 A39 1.96887 -0.00150 0.00000 -0.00030 -0.00050 1.96836 A40 1.92718 0.00171 0.00000 0.00916 0.00915 1.93632 A41 1.90600 0.00023 0.00000 -0.00328 -0.00314 1.90285 A42 1.93898 -0.00149 0.00000 -0.00836 -0.00829 1.93069 A43 1.87872 0.00169 0.00000 0.00320 0.00326 1.88198 A44 1.83856 -0.00054 0.00000 -0.00058 -0.00061 1.83796 A45 1.70253 0.00252 0.00000 0.00311 0.00312 1.70565 A46 1.66241 0.00102 0.00000 -0.01269 -0.01285 1.64956 A47 1.71219 0.00002 0.00000 0.00310 0.00329 1.71548 A48 2.09444 0.00006 0.00000 0.00589 0.00604 2.10047 A49 2.09652 -0.00077 0.00000 -0.00752 -0.00767 2.08885 A50 2.01599 -0.00079 0.00000 0.00429 0.00428 2.02027 D1 1.88933 0.00396 0.00000 0.05216 0.05238 1.94171 D2 -2.17517 -0.00393 0.00000 -0.01707 -0.01734 -2.19251 D3 -0.15231 -0.00084 0.00000 0.02003 0.02004 -0.13228 D4 -1.88915 -0.00396 0.00000 -0.05222 -0.05244 -1.94159 D5 2.17530 0.00393 0.00000 0.01702 0.01729 2.19259 D6 0.15246 0.00084 0.00000 -0.02008 -0.02009 0.13236 D7 -0.00085 0.00001 0.00000 0.00024 0.00024 -0.00061 D8 2.55527 -0.00564 0.00000 0.01339 0.01311 2.56838 D9 -1.80817 -0.00091 0.00000 0.02787 0.02754 -1.78063 D10 -2.55589 0.00565 0.00000 -0.01325 -0.01297 -2.56886 D11 0.00024 0.00000 0.00000 -0.00009 -0.00009 0.00014 D12 1.91998 0.00473 0.00000 0.01439 0.01434 1.93432 D13 1.80722 0.00091 0.00000 -0.02765 -0.02733 1.77990 D14 -1.91984 -0.00473 0.00000 -0.01450 -0.01445 -1.93429 D15 -0.00009 0.00000 0.00000 -0.00002 -0.00002 -0.00011 D16 -0.09652 -0.00019 0.00000 0.01353 0.01343 -0.08309 D17 -2.77805 0.00603 0.00000 0.02786 0.02795 -2.75010 D18 1.89191 0.00060 0.00000 0.01100 0.01108 1.90300 D19 0.99939 -0.00062 0.00000 -0.00375 -0.00364 0.99575 D20 -1.11674 -0.00138 0.00000 -0.00770 -0.00771 -1.12445 D21 3.12901 -0.00078 0.00000 -0.01003 -0.01002 3.11899 D22 -2.95416 -0.00331 0.00000 -0.04671 -0.04666 -3.00082 D23 1.21290 -0.00407 0.00000 -0.05066 -0.05073 1.16217 D24 -0.82454 -0.00347 0.00000 -0.05299 -0.05303 -0.87757 D25 -1.00645 0.00050 0.00000 -0.00644 -0.00621 -1.01266 D26 -3.12258 -0.00025 0.00000 -0.01040 -0.01028 -3.13286 D27 1.12317 0.00034 0.00000 -0.01272 -0.01258 1.11059 D28 0.09614 0.00019 0.00000 -0.01338 -0.01328 0.08287 D29 2.77846 -0.00602 0.00000 -0.02788 -0.02798 2.75049 D30 -1.89213 -0.00059 0.00000 -0.01083 -0.01092 -1.90304 D31 -0.99923 0.00063 0.00000 0.00379 0.00369 -0.99555 D32 1.11684 0.00137 0.00000 0.00774 0.00775 1.12459 D33 -3.12886 0.00079 0.00000 0.01008 0.01006 -3.11880 D34 2.95445 0.00331 0.00000 0.04666 0.04661 3.00105 D35 -1.21266 0.00406 0.00000 0.05061 0.05067 -1.16199 D36 0.82482 0.00347 0.00000 0.05294 0.05298 0.87780 D37 1.00657 -0.00050 0.00000 0.00649 0.00625 1.01282 D38 3.12265 0.00025 0.00000 0.01044 0.01031 3.13296 D39 -1.12306 -0.00034 0.00000 0.01277 0.01263 -1.11043 D40 -0.00028 0.00000 0.00000 0.00004 0.00004 -0.00024 D41 2.95127 -0.00154 0.00000 -0.02819 -0.02832 2.92295 D42 -2.95178 0.00154 0.00000 0.02832 0.02844 -2.92334 D43 -0.00023 0.00000 0.00000 0.00008 0.00008 -0.00015 D44 -1.13625 0.00079 0.00000 -0.00658 -0.00638 -1.14263 D45 0.61866 0.00355 0.00000 -0.01822 -0.01819 0.60047 D46 -2.95067 -0.00061 0.00000 -0.01012 -0.01007 -2.96074 D47 1.81379 -0.00074 0.00000 -0.03446 -0.03430 1.77948 D48 -2.71449 0.00202 0.00000 -0.04610 -0.04611 -2.76061 D49 -0.00064 -0.00213 0.00000 -0.03799 -0.03799 -0.03863 D50 1.13618 -0.00078 0.00000 0.00663 0.00643 1.14261 D51 -0.61838 -0.00355 0.00000 0.01817 0.01814 -0.60024 D52 2.95036 0.00061 0.00000 0.01026 0.01021 2.96056 D53 -1.81389 0.00074 0.00000 0.03446 0.03430 -1.77959 D54 2.71473 -0.00202 0.00000 0.04600 0.04602 2.76074 D55 0.00028 0.00213 0.00000 0.03808 0.03808 0.03837 D56 -1.18848 -0.00059 0.00000 -0.01622 -0.01602 -1.20449 D57 0.98628 -0.00062 0.00000 -0.01082 -0.01073 0.97555 D58 2.99081 -0.00109 0.00000 -0.01409 -0.01398 2.97684 D59 0.58870 0.00301 0.00000 -0.01891 -0.01883 0.56987 D60 2.76346 0.00297 0.00000 -0.01351 -0.01355 2.74991 D61 -1.51520 0.00251 0.00000 -0.01678 -0.01679 -1.53199 D62 -2.96117 -0.00097 0.00000 -0.01416 -0.01404 -2.97521 D63 -0.78641 -0.00101 0.00000 -0.00876 -0.00876 -0.79517 D64 1.21812 -0.00147 0.00000 -0.01204 -0.01201 1.20611 D65 -0.00023 0.00000 0.00000 -0.00001 -0.00001 -0.00024 D66 2.18094 -0.00176 0.00000 -0.00416 -0.00424 2.17671 D67 -2.08846 -0.00133 0.00000 -0.00161 -0.00165 -2.09011 D68 -2.18140 0.00176 0.00000 0.00413 0.00420 -2.17720 D69 -0.00023 0.00000 0.00000 -0.00003 -0.00003 -0.00026 D70 2.01356 0.00044 0.00000 0.00252 0.00256 2.01611 D71 2.08798 0.00133 0.00000 0.00160 0.00164 2.08961 D72 -2.01403 -0.00044 0.00000 -0.00256 -0.00259 -2.01663 D73 -0.00025 0.00000 0.00000 -0.00001 -0.00001 -0.00026 D74 1.18919 0.00058 0.00000 0.01611 0.01591 1.20510 D75 -0.58843 -0.00301 0.00000 0.01892 0.01885 -0.56959 D76 2.96200 0.00097 0.00000 0.01400 0.01388 2.97588 D77 -0.98554 0.00062 0.00000 0.01071 0.01063 -0.97491 D78 -2.76317 -0.00297 0.00000 0.01352 0.01356 -2.74960 D79 0.78727 0.00101 0.00000 0.00860 0.00860 0.79586 D80 -2.99008 0.00108 0.00000 0.01399 0.01388 -2.97620 D81 1.51548 -0.00251 0.00000 0.01681 0.01682 1.53229 D82 -1.21728 0.00147 0.00000 0.01188 0.01185 -1.20543 Item Value Threshold Converged? Maximum Force 0.015480 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.190888 0.001800 NO RMS Displacement 0.039261 0.001200 NO Predicted change in Energy=-4.001717D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.441772 -0.000419 0.278479 2 6 0 0.672458 0.694013 -0.963880 3 6 0 0.672335 -0.693299 -0.964506 4 1 0 2.338874 -0.000864 1.370468 5 1 0 0.320298 1.380942 -1.716241 6 1 0 0.319626 -1.379565 -1.717192 7 1 0 3.493546 -0.000463 -0.038083 8 8 0 1.789058 -1.151070 -0.264718 9 8 0 1.789431 1.150857 -0.263794 10 6 0 -0.656599 0.704210 1.485854 11 6 0 -0.656765 -0.705054 1.485441 12 6 0 -1.032477 -1.362097 0.324494 13 6 0 -2.098685 -0.775832 -0.574846 14 6 0 -2.098239 0.776607 -0.574617 15 6 0 -1.031895 1.361993 0.325163 16 1 0 -0.179710 1.247713 2.297528 17 1 0 -0.179877 -1.249132 2.296734 18 1 0 -0.880833 -2.436998 0.240038 19 1 0 -2.001823 -1.169025 -1.597934 20 1 0 -2.000889 1.170029 -1.597570 21 1 0 -0.880109 2.436942 0.241476 22 1 0 -3.076537 1.136094 -0.216524 23 1 0 -3.077103 -1.134851 -0.216602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.270719 0.000000 3 C 2.270683 1.387312 0.000000 4 H 1.096827 2.951097 2.951088 0.000000 5 H 3.222998 1.077930 2.234168 3.938503 0.000000 6 H 3.223081 2.234211 1.077915 3.938505 2.760507 7 H 1.098380 3.049251 3.049182 1.821341 3.846296 8 O 1.430069 2.267148 1.395109 2.073427 3.267302 9 O 1.430051 1.395154 2.267115 2.073442 2.078675 10 C 3.399141 2.787058 3.118230 3.079497 3.415509 11 C 3.399147 3.118236 2.787272 3.079440 3.944210 12 C 3.731849 2.965519 2.239464 3.783255 3.676800 13 C 4.684569 3.160859 2.799500 4.906806 3.435976 14 C 4.684362 2.799127 3.160494 4.906709 2.741869 15 C 3.731583 2.238895 2.965109 3.783137 2.448696 16 H 3.536462 3.416073 3.890292 2.960008 4.046986 17 H 3.536338 3.890231 3.416271 2.959771 4.824047 18 H 4.120449 3.696669 2.627497 4.192747 4.454930 19 H 4.963074 3.320349 2.789026 5.386804 3.450880 20 H 4.962534 2.788358 3.319471 5.386444 2.333769 21 H 4.120315 2.627004 3.696333 4.192776 2.527601 22 H 5.655831 3.848238 4.237947 5.756552 3.721234 23 H 5.655973 4.238205 3.848716 5.756520 4.485584 6 7 8 9 10 6 H 0.000000 7 H 3.846439 0.000000 8 O 2.078731 2.068946 0.000000 9 O 3.267374 2.068935 2.301928 0.000000 10 C 3.943937 4.476902 3.533809 3.040366 0.000000 11 C 3.415431 4.476902 3.040401 3.533851 1.409264 12 C 2.448871 4.740295 2.890115 3.824158 2.399930 13 C 2.741839 5.671187 3.918103 4.350440 2.918325 14 C 3.435205 5.670958 4.350065 3.917991 2.515772 15 C 3.676135 4.740026 3.823771 2.889866 1.385903 16 H 4.823889 4.528337 4.024340 3.232223 1.087030 17 H 4.046989 4.528198 3.232237 4.024230 2.168026 18 H 2.527848 5.014902 3.006111 4.500762 3.386668 19 H 2.334026 5.830759 4.018528 4.640623 3.850764 20 H 3.449570 5.830169 4.639795 4.018190 3.395822 21 H 4.454377 5.014774 4.500502 3.005953 2.144946 22 H 4.484916 6.670052 5.376566 4.866219 2.990103 23 H 3.721482 6.670242 4.866426 5.376787 3.484156 11 12 13 14 15 11 C 0.000000 12 C 1.385880 0.000000 13 C 2.515736 1.513050 0.000000 14 C 2.918391 2.553097 1.552439 0.000000 15 C 2.399927 2.724091 2.553107 1.513067 0.000000 16 H 2.168032 3.381003 4.003465 3.485959 2.151628 17 H 1.087033 2.151609 3.485945 4.003548 3.380977 18 H 2.144963 1.088825 2.215101 3.531713 3.802946 19 H 3.395829 2.161629 1.100315 2.200445 3.323420 20 H 3.850657 3.323223 2.200432 1.100314 2.161644 21 H 3.386660 3.802999 3.531745 2.215076 1.088832 22 H 3.484510 3.272895 2.177165 1.102056 2.127209 23 H 2.989936 2.127186 1.102059 2.177159 3.272708 16 17 18 19 20 16 H 0.000000 17 H 2.496846 0.000000 18 H 4.278075 2.476361 0.000000 19 H 4.933087 4.300506 2.498503 0.000000 20 H 4.300525 4.932954 4.200234 2.339054 0.000000 21 H 2.476323 4.278032 4.873939 4.200555 2.498661 22 H 3.837255 4.516239 4.218596 2.894283 1.750844 23 H 4.515789 3.837166 2.593783 1.750849 2.894439 21 22 23 21 H 0.000000 22 H 2.593504 0.000000 23 H 4.218332 2.270945 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.431627 -0.000283 0.347888 2 6 0 0.698701 0.693934 -0.944859 3 6 0 0.698649 -0.693378 -0.945329 4 1 0 2.297405 -0.000610 1.436471 5 1 0 0.368269 1.380763 -1.707102 6 1 0 0.367732 -1.379744 -1.707757 7 1 0 3.492059 -0.000319 0.061667 8 8 0 1.794829 -1.151024 -0.213701 9 8 0 1.795086 1.150904 -0.213030 10 6 0 -0.700173 0.704352 1.465688 11 6 0 -0.700272 -0.704912 1.465432 12 6 0 -1.042458 -1.362102 0.294247 13 6 0 -2.082417 -0.775984 -0.635414 14 6 0 -2.082038 0.776456 -0.635349 15 6 0 -1.042001 1.361988 0.294622 16 1 0 -0.246816 1.247967 2.290663 17 1 0 -0.246863 -1.248879 2.290150 18 1 0 -0.888409 -2.437006 0.214305 19 1 0 -1.956193 -1.169288 -1.655253 20 1 0 -1.955360 1.169766 -1.655129 21 1 0 -0.887916 2.436934 0.215206 22 1 0 -3.070231 1.135942 -0.305546 23 1 0 -3.070707 -1.135003 -0.305380 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376734 1.0404777 0.9659970 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 653.9208582664 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_B3LYP_631Gd_nopteigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000056 0.013849 -0.000019 Ang= 1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489121169 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 -0.005970730 0.000004056 -0.006591175 2 6 0.000442456 0.006637669 0.006969832 3 6 0.000422066 -0.006644521 0.006969526 4 1 0.002965986 -0.000000102 -0.000672262 5 1 0.000155201 -0.002437571 -0.004641276 6 1 0.000167967 0.002434951 -0.004644503 7 1 0.000467581 -0.000001182 0.002493635 8 8 0.001797405 0.004436035 -0.000194190 9 8 0.001791860 -0.004437389 -0.000189715 10 6 -0.002926136 -0.004703502 0.004934213 11 6 -0.002922687 0.004701539 0.004931425 12 6 0.004623716 0.000736631 -0.006814222 13 6 -0.004728616 -0.002882058 0.000222532 14 6 -0.004729469 0.002882886 0.000224140 15 6 0.004615211 -0.000723887 -0.006812262 16 1 0.000908489 0.000056493 -0.000292860 17 1 0.000904552 -0.000056708 -0.000291010 18 1 -0.000908936 -0.000175156 0.001932221 19 1 0.000433847 -0.000032398 0.001384754 20 1 0.000434351 0.000035209 0.001383581 21 1 -0.000907153 0.000170778 0.001929087 22 1 0.001481686 -0.000606995 -0.001115040 23 1 0.001481350 0.000605224 -0.001116431 ------------------------------------------------------------------- Cartesian Forces: Max 0.006969832 RMS 0.003212908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003890973 RMS 0.001175783 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04019 0.00021 0.00190 0.00249 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02297 Eigenvalues --- 0.02372 0.02529 0.02883 0.03275 0.03487 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05193 0.05490 0.07204 0.07278 0.07504 Eigenvalues --- 0.07638 0.07910 0.08526 0.09236 0.09515 Eigenvalues --- 0.09551 0.10089 0.10656 0.10977 0.11814 Eigenvalues --- 0.11889 0.12697 0.14576 0.18650 0.19101 Eigenvalues --- 0.23560 0.25517 0.25893 0.26145 0.28657 Eigenvalues --- 0.29814 0.29992 0.30415 0.31514 0.31910 Eigenvalues --- 0.32141 0.32741 0.33971 0.35270 0.35275 Eigenvalues --- 0.35973 0.36065 0.37513 0.38796 0.39131 Eigenvalues --- 0.41538 0.41747 0.43863 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 0.55913 0.55892 0.17960 -0.17960 -0.14576 D29 R5 D45 D51 D54 1 0.14572 -0.12719 -0.11961 0.11960 0.11607 RFO step: Lambda0=5.929211534D-04 Lambda=-2.37248831D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03507896 RMS(Int)= 0.00048842 Iteration 2 RMS(Cart)= 0.00053774 RMS(Int)= 0.00009787 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07270 -0.00095 0.00000 0.00072 0.00072 2.07342 R2 2.07564 -0.00027 0.00000 0.00265 0.00265 2.07829 R3 2.70244 -0.00360 0.00000 -0.01194 -0.01190 2.69054 R4 2.70240 -0.00360 0.00000 -0.01187 -0.01183 2.69057 R5 2.62164 0.00190 0.00000 -0.00999 -0.00992 2.61172 R6 2.03699 0.00163 0.00000 0.00459 0.00459 2.04158 R7 2.63646 -0.00146 0.00000 -0.01146 -0.01148 2.62498 R8 4.23090 0.00085 0.00000 0.11137 0.11141 4.34231 R9 2.03696 0.00164 0.00000 0.00462 0.00462 2.04159 R10 2.63637 -0.00146 0.00000 -0.01133 -0.01134 2.62503 R11 4.23197 0.00085 0.00000 0.11015 0.11018 4.34215 R12 2.66312 -0.00349 0.00000 0.00360 0.00350 2.66662 R13 2.61898 0.00389 0.00000 -0.00455 -0.00460 2.61438 R14 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R15 2.61893 0.00389 0.00000 -0.00448 -0.00453 2.61440 R16 2.05419 0.00021 0.00000 0.00080 0.00080 2.05499 R17 2.85925 0.00122 0.00000 0.00299 0.00299 2.86224 R18 2.05758 -0.00010 0.00000 -0.00003 -0.00003 2.05755 R19 2.93369 0.00109 0.00000 0.01024 0.01022 2.94391 R20 2.07929 -0.00124 0.00000 -0.00384 -0.00384 2.07546 R21 2.08259 -0.00188 0.00000 -0.00630 -0.00630 2.07629 R22 2.85928 0.00122 0.00000 0.00295 0.00295 2.86223 R23 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R24 2.08258 -0.00188 0.00000 -0.00629 -0.00629 2.07630 R25 2.05760 -0.00011 0.00000 -0.00005 -0.00005 2.05755 A1 1.95710 -0.00267 0.00000 -0.03499 -0.03498 1.92212 A2 1.91242 0.00062 0.00000 0.00446 0.00450 1.91692 A3 1.91246 0.00062 0.00000 0.00440 0.00444 1.91690 A4 1.90450 0.00032 0.00000 0.00998 0.00992 1.91443 A5 1.90451 0.00032 0.00000 0.00997 0.00992 1.91443 A6 1.87080 0.00096 0.00000 0.00814 0.00775 1.87855 A7 2.26130 -0.00151 0.00000 -0.03784 -0.03780 2.22349 A8 1.90472 -0.00104 0.00000 0.00233 0.00220 1.90692 A9 1.87396 -0.00033 0.00000 -0.00532 -0.00525 1.86871 A10 1.98573 0.00117 0.00000 0.02811 0.02806 2.01378 A11 1.53381 0.00094 0.00000 0.01004 0.00967 1.54348 A12 1.79554 0.00236 0.00000 0.01200 0.01200 1.80753 A13 2.26140 -0.00151 0.00000 -0.03801 -0.03797 2.22343 A14 1.90480 -0.00104 0.00000 0.00223 0.00209 1.90689 A15 1.87386 -0.00034 0.00000 -0.00512 -0.00504 1.86882 A16 1.98589 0.00117 0.00000 0.02794 0.02787 2.01376 A17 1.53348 0.00095 0.00000 0.01048 0.01013 1.54361 A18 1.79533 0.00236 0.00000 0.01215 0.01215 1.80748 A19 1.86697 0.00056 0.00000 -0.00232 -0.00277 1.86420 A20 1.86698 0.00056 0.00000 -0.00233 -0.00278 1.86420 A21 2.06502 -0.00011 0.00000 0.00321 0.00315 2.06817 A22 2.09469 0.00005 0.00000 -0.00334 -0.00353 2.09117 A23 2.10232 -0.00008 0.00000 -0.00573 -0.00589 2.09642 A24 2.06505 -0.00011 0.00000 0.00316 0.00310 2.06815 A25 2.09468 0.00005 0.00000 -0.00332 -0.00350 2.09118 A26 2.10231 -0.00008 0.00000 -0.00571 -0.00588 2.09644 A27 1.70540 0.00112 0.00000 0.00252 0.00255 1.70796 A28 1.64948 0.00032 0.00000 -0.00906 -0.00914 1.64034 A29 1.71545 0.00007 0.00000 0.01331 0.01339 1.72885 A30 2.10047 -0.00011 0.00000 0.00309 0.00315 2.10363 A31 2.08892 -0.00032 0.00000 -0.00974 -0.00984 2.07908 A32 2.02034 -0.00020 0.00000 0.00403 0.00407 2.02441 A33 1.96837 -0.00044 0.00000 0.00027 0.00019 1.96856 A34 1.93069 -0.00058 0.00000 -0.00581 -0.00578 1.92491 A35 1.88197 0.00060 0.00000 0.00302 0.00304 1.88501 A36 1.93634 0.00054 0.00000 0.00173 0.00174 1.93808 A37 1.90284 0.00005 0.00000 0.00065 0.00069 1.90353 A38 1.83796 -0.00014 0.00000 0.00029 0.00028 1.83824 A39 1.96836 -0.00044 0.00000 0.00028 0.00020 1.96856 A40 1.93632 0.00054 0.00000 0.00175 0.00176 1.93808 A41 1.90285 0.00005 0.00000 0.00064 0.00068 1.90353 A42 1.93069 -0.00058 0.00000 -0.00582 -0.00579 1.92490 A43 1.88198 0.00060 0.00000 0.00303 0.00305 1.88503 A44 1.83796 -0.00014 0.00000 0.00028 0.00027 1.83822 A45 1.70565 0.00112 0.00000 0.00224 0.00227 1.70792 A46 1.64956 0.00032 0.00000 -0.00922 -0.00930 1.64026 A47 1.71548 0.00007 0.00000 0.01325 0.01334 1.72882 A48 2.10047 -0.00010 0.00000 0.00316 0.00322 2.10369 A49 2.08885 -0.00032 0.00000 -0.00967 -0.00977 2.07908 A50 2.02027 -0.00020 0.00000 0.00410 0.00413 2.02440 D1 1.94171 0.00147 0.00000 0.06274 0.06272 2.00443 D2 -2.19251 -0.00124 0.00000 0.02864 0.02860 -2.16391 D3 -0.13228 -0.00015 0.00000 0.05035 0.05034 -0.08194 D4 -1.94159 -0.00147 0.00000 -0.06293 -0.06292 -2.00451 D5 2.19259 0.00124 0.00000 -0.02879 -0.02875 2.16384 D6 0.13236 0.00015 0.00000 -0.05050 -0.05050 0.08187 D7 -0.00061 0.00000 0.00000 0.00072 0.00071 0.00009 D8 2.56838 -0.00234 0.00000 -0.00295 -0.00297 2.56541 D9 -1.78063 -0.00026 0.00000 0.00964 0.00958 -1.77104 D10 -2.56886 0.00234 0.00000 0.00341 0.00342 -2.56544 D11 0.00014 0.00000 0.00000 -0.00026 -0.00026 -0.00012 D12 1.93432 0.00208 0.00000 0.01234 0.01230 1.94661 D13 1.77990 0.00026 0.00000 -0.00895 -0.00890 1.77100 D14 -1.93429 -0.00208 0.00000 -0.01262 -0.01258 -1.94687 D15 -0.00011 0.00000 0.00000 -0.00003 -0.00003 -0.00014 D16 -0.08309 -0.00001 0.00000 0.03210 0.03200 -0.05109 D17 -2.75010 0.00276 0.00000 0.05667 0.05692 -2.69318 D18 1.90300 0.00033 0.00000 0.03278 0.03275 1.93574 D19 0.99575 -0.00027 0.00000 -0.00270 -0.00267 0.99308 D20 -1.12445 -0.00043 0.00000 -0.00442 -0.00444 -1.12889 D21 3.11899 -0.00030 0.00000 -0.00889 -0.00887 3.11012 D22 -3.00082 -0.00161 0.00000 -0.04059 -0.04058 -3.04140 D23 1.16217 -0.00177 0.00000 -0.04231 -0.04235 1.11982 D24 -0.87757 -0.00164 0.00000 -0.04678 -0.04679 -0.92436 D25 -1.01266 -0.00004 0.00000 -0.00862 -0.00845 -1.02111 D26 -3.13286 -0.00020 0.00000 -0.01034 -0.01022 3.14011 D27 1.11059 -0.00007 0.00000 -0.01481 -0.01466 1.09593 D28 0.08287 0.00001 0.00000 -0.03170 -0.03159 0.05128 D29 2.75049 -0.00276 0.00000 -0.05704 -0.05732 2.69317 D30 -1.90304 -0.00032 0.00000 -0.03263 -0.03260 -1.93565 D31 -0.99555 0.00027 0.00000 0.00275 0.00271 -0.99283 D32 1.12459 0.00043 0.00000 0.00448 0.00450 1.12909 D33 -3.11880 0.00031 0.00000 0.00893 0.00891 -3.10989 D34 3.00105 0.00161 0.00000 0.04059 0.04059 3.04164 D35 -1.16199 0.00176 0.00000 0.04233 0.04237 -1.11962 D36 0.87780 0.00164 0.00000 0.04678 0.04679 0.92459 D37 1.01282 0.00004 0.00000 0.00870 0.00853 1.02135 D38 3.13296 0.00019 0.00000 0.01044 0.01031 -3.13991 D39 -1.11043 0.00007 0.00000 0.01488 0.01472 -1.09571 D40 -0.00024 0.00000 0.00000 0.00019 0.00019 -0.00005 D41 2.92295 -0.00073 0.00000 -0.03040 -0.03046 2.89249 D42 -2.92334 0.00073 0.00000 0.03072 0.03078 -2.89256 D43 -0.00015 0.00000 0.00000 0.00012 0.00012 -0.00003 D44 -1.14263 0.00029 0.00000 -0.00344 -0.00336 -1.14598 D45 0.60047 0.00134 0.00000 -0.01220 -0.01219 0.58828 D46 -2.96074 -0.00040 0.00000 -0.01780 -0.01773 -2.97847 D47 1.77948 -0.00043 0.00000 -0.03379 -0.03372 1.74576 D48 -2.76061 0.00062 0.00000 -0.04255 -0.04256 -2.80317 D49 -0.03863 -0.00112 0.00000 -0.04815 -0.04810 -0.08673 D50 1.14261 -0.00029 0.00000 0.00348 0.00340 1.14601 D51 -0.60024 -0.00134 0.00000 0.01190 0.01189 -0.58835 D52 2.96056 0.00040 0.00000 0.01806 0.01799 2.97856 D53 -1.77959 0.00043 0.00000 0.03390 0.03384 -1.74575 D54 2.76074 -0.00062 0.00000 0.04232 0.04233 2.80308 D55 0.03837 0.00112 0.00000 0.04848 0.04843 0.08680 D56 -1.20449 -0.00033 0.00000 -0.01026 -0.01020 -1.21469 D57 0.97555 -0.00039 0.00000 -0.01226 -0.01223 0.96332 D58 2.97684 -0.00052 0.00000 -0.01328 -0.01325 2.96359 D59 0.56987 0.00117 0.00000 -0.01223 -0.01220 0.55766 D60 2.74991 0.00111 0.00000 -0.01424 -0.01424 2.73567 D61 -1.53199 0.00098 0.00000 -0.01525 -0.01525 -1.54724 D62 -2.97521 -0.00053 0.00000 -0.02133 -0.02133 -2.99654 D63 -0.79517 -0.00059 0.00000 -0.02334 -0.02336 -0.81853 D64 1.20611 -0.00072 0.00000 -0.02436 -0.02437 1.18174 D65 -0.00024 0.00000 0.00000 -0.00004 -0.00004 -0.00028 D66 2.17671 -0.00068 0.00000 -0.00616 -0.00618 2.17053 D67 -2.09011 -0.00051 0.00000 -0.00446 -0.00446 -2.09458 D68 -2.17720 0.00068 0.00000 0.00609 0.00612 -2.17108 D69 -0.00026 0.00000 0.00000 -0.00003 -0.00003 -0.00028 D70 2.01611 0.00017 0.00000 0.00167 0.00169 2.01780 D71 2.08961 0.00051 0.00000 0.00438 0.00438 2.09400 D72 -2.01663 -0.00017 0.00000 -0.00174 -0.00176 -2.01839 D73 -0.00026 0.00000 0.00000 -0.00004 -0.00004 -0.00030 D74 1.20510 0.00032 0.00000 0.00998 0.00993 1.21504 D75 -0.56959 -0.00117 0.00000 0.01237 0.01235 -0.55724 D76 2.97588 0.00053 0.00000 0.02094 0.02093 2.99681 D77 -0.97491 0.00039 0.00000 0.01197 0.01194 -0.96298 D78 -2.74960 -0.00111 0.00000 0.01435 0.01435 -2.73525 D79 0.79586 0.00059 0.00000 0.02292 0.02293 0.81880 D80 -2.97620 0.00051 0.00000 0.01300 0.01297 -2.96324 D81 1.53229 -0.00098 0.00000 0.01539 0.01538 1.54767 D82 -1.20543 0.00072 0.00000 0.02395 0.02396 -1.18146 Item Value Threshold Converged? Maximum Force 0.003891 0.000450 NO RMS Force 0.001176 0.000300 NO Maximum Displacement 0.217559 0.001800 NO RMS Displacement 0.035054 0.001200 NO Predicted change in Energy=-9.749504D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.486607 -0.000527 0.241946 2 6 0 0.701591 0.691291 -0.956311 3 6 0 0.701310 -0.690771 -0.956810 4 1 0 2.454001 -0.000957 1.338668 5 1 0 0.339366 1.347778 -1.734121 6 1 0 0.338871 -1.346502 -1.735165 7 1 0 3.530005 -0.000552 -0.105683 8 8 0 1.813156 -1.149384 -0.261764 9 8 0 1.813515 1.148972 -0.260825 10 6 0 -0.705865 0.705215 1.509872 11 6 0 -0.705965 -0.705900 1.509446 12 6 0 -1.065713 -1.365584 0.347799 13 6 0 -2.110556 -0.778500 -0.578345 14 6 0 -2.110262 0.779348 -0.578034 15 6 0 -1.065458 1.365668 0.348629 16 1 0 -0.213175 1.245625 2.314718 17 1 0 -0.213331 -1.246873 2.313947 18 1 0 -0.923616 -2.443232 0.284680 19 1 0 -1.982584 -1.172693 -1.595431 20 1 0 -1.981854 1.173902 -1.594928 21 1 0 -0.923126 2.443323 0.286156 22 1 0 -3.095366 1.138344 -0.249561 23 1 0 -3.095695 -1.137258 -0.249717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.258476 0.000000 3 C 2.258482 1.382062 0.000000 4 H 1.097207 2.969357 2.969342 0.000000 5 H 3.214563 1.080357 2.211538 3.966460 0.000000 6 H 3.214558 2.211510 1.080361 3.966448 2.694280 7 H 1.099784 3.033503 3.033535 1.801093 3.827530 8 O 1.423774 2.259658 1.389106 2.071461 3.252032 9 O 1.423791 1.389082 2.259657 2.071458 2.093619 10 C 3.506791 2.839574 3.164401 3.242336 3.468268 11 C 3.506655 3.164382 2.839554 3.242144 3.978824 12 C 3.807041 3.009119 2.297769 3.902872 3.697427 13 C 4.734135 3.195515 2.838578 5.011456 3.443690 14 C 4.734108 2.838550 3.195255 5.011499 2.767730 15 C 3.807235 2.297850 3.009083 3.903131 2.512309 16 H 3.624652 3.441469 3.910090 3.101688 4.087644 17 H 3.624394 3.910006 3.441463 3.101312 4.839891 18 H 4.195027 3.742537 2.693102 4.299290 4.476878 19 H 4.972283 3.329821 2.800602 5.446576 3.429791 20 H 4.971975 2.800290 3.329200 5.446384 2.331881 21 H 4.195311 2.693148 3.742499 4.299683 2.622140 22 H 5.718132 3.887960 4.273244 5.883533 3.747688 23 H 5.718040 4.273434 3.888004 5.883304 4.492049 6 7 8 9 10 6 H 0.000000 7 H 3.827548 0.000000 8 O 2.093628 2.071653 0.000000 9 O 3.252021 2.071669 2.298356 0.000000 10 C 3.978854 4.588106 3.594954 3.111199 0.000000 11 C 3.468364 4.587985 3.111244 3.594744 1.411115 12 C 2.512361 4.815556 2.950626 3.870835 2.401689 13 C 2.767771 5.713540 3.953896 4.383412 2.921510 14 C 3.443319 5.713490 4.383291 3.953893 2.517375 15 C 3.697324 4.815728 3.870980 2.950741 1.383470 16 H 4.839982 4.628465 4.059599 3.278754 1.087457 17 H 4.087806 4.628228 3.278787 4.059264 2.167896 18 H 2.622301 5.094488 3.076128 4.548998 3.385444 19 H 2.332143 5.829400 4.023289 4.645608 3.847007 20 H 3.428975 5.829047 4.645114 4.023093 3.389336 21 H 4.476734 5.094746 4.549175 3.076318 2.136750 22 H 4.491711 6.724086 5.415481 4.908905 2.998820 23 H 3.747877 6.724042 4.908880 5.415469 3.493157 11 12 13 14 15 11 C 0.000000 12 C 1.383483 0.000000 13 C 2.517343 1.514631 0.000000 14 C 2.921572 2.559097 1.557848 0.000000 15 C 2.401692 2.731252 2.559095 1.514626 0.000000 16 H 2.167892 3.378461 4.008360 3.490611 2.146230 17 H 1.087456 2.146249 3.490585 4.008425 3.378456 18 H 2.136760 1.088807 2.219227 3.540822 3.812077 19 H 3.389382 2.157314 1.098285 2.204963 3.326225 20 H 3.846906 3.326032 2.204967 1.098287 2.157306 21 H 3.385440 3.812073 3.540833 2.219218 1.088807 22 H 3.493505 3.278107 2.179964 1.098728 2.128388 23 H 2.998588 2.128376 1.098727 2.179965 3.277883 16 17 18 19 20 16 H 0.000000 17 H 2.492497 0.000000 18 H 4.270064 2.460428 0.000000 19 H 4.926290 4.291736 2.504096 0.000000 20 H 4.291702 4.926167 4.211466 2.346595 0.000000 21 H 2.460402 4.270045 4.886555 4.211697 2.504159 22 H 3.859283 4.535081 4.222511 2.896644 1.746764 23 H 4.534686 3.859068 2.590188 1.746773 2.896841 21 22 23 21 H 0.000000 22 H 2.590095 0.000000 23 H 4.222295 2.275602 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.473671 -0.000045 0.346671 2 6 0 0.743367 0.691071 -0.929698 3 6 0 0.743300 -0.690992 -0.929711 4 1 0 2.392535 -0.000092 1.440874 5 1 0 0.415846 1.347227 -1.723021 6 1 0 0.415774 -1.347054 -1.723114 7 1 0 3.531438 -0.000031 0.045583 8 8 0 1.823344 -1.149185 -0.185951 9 8 0 1.823341 1.149171 -0.185825 10 6 0 -0.771910 0.705650 1.471740 11 6 0 -0.771795 -0.705465 1.471819 12 6 0 -1.079661 -1.365616 0.295620 13 6 0 -2.082553 -0.779023 -0.676091 14 6 0 -2.082490 0.778825 -0.676330 15 6 0 -1.079824 1.365636 0.295475 16 1 0 -0.315417 1.246421 2.297417 17 1 0 -0.315191 -1.246076 2.297539 18 1 0 -0.934759 -2.443264 0.239243 19 1 0 -1.909616 -1.173557 -1.686371 20 1 0 -1.909237 1.173039 -1.686683 21 1 0 -0.935016 2.443291 0.238977 22 1 0 -3.081223 1.137785 -0.391928 23 1 0 -3.081227 -1.137817 -0.391278 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282263 1.0116732 0.9432037 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 650.1592613147 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_B3LYP_631Gd_nopteigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000126 0.008548 -0.000045 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490149354 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000492404 0.000001634 0.000081882 2 6 -0.000673089 0.001225357 0.000494784 3 6 -0.000663942 -0.001228682 0.000487363 4 1 0.000191600 0.000000204 -0.000208221 5 1 0.000240158 -0.000255586 -0.000526367 6 1 0.000239978 0.000255283 -0.000523940 7 1 0.000063424 0.000000303 -0.000240531 8 8 0.000621707 0.000155766 0.000093506 9 8 0.000628686 -0.000157539 0.000094515 10 6 -0.000391564 -0.000461792 0.000598315 11 6 -0.000394452 0.000458295 0.000590777 12 6 0.000536489 0.000005759 -0.000932784 13 6 -0.000500204 -0.000109274 0.000203144 14 6 -0.000504707 0.000108991 0.000203424 15 6 0.000537413 0.000000369 -0.000940194 16 1 -0.000031467 -0.000000606 0.000052667 17 1 -0.000031431 0.000000538 0.000053068 18 1 -0.000220126 -0.000046185 0.000261367 19 1 0.000090874 0.000020232 0.000022592 20 1 0.000090918 -0.000019354 0.000022768 21 1 -0.000222427 0.000046823 0.000262812 22 1 -0.000049891 0.000021934 -0.000075646 23 1 -0.000050352 -0.000022472 -0.000075301 ------------------------------------------------------------------- Cartesian Forces: Max 0.001228682 RMS 0.000400879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000852178 RMS 0.000235816 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03882 0.00021 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01597 0.02296 Eigenvalues --- 0.02371 0.02529 0.02841 0.03203 0.03486 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05189 Eigenvalues --- 0.05192 0.05464 0.07200 0.07241 0.07503 Eigenvalues --- 0.07568 0.07930 0.08524 0.09196 0.09511 Eigenvalues --- 0.09513 0.10062 0.10656 0.10972 0.11803 Eigenvalues --- 0.11866 0.12689 0.14570 0.18643 0.19024 Eigenvalues --- 0.23549 0.25511 0.25892 0.26126 0.28657 Eigenvalues --- 0.29807 0.29979 0.30414 0.31514 0.31908 Eigenvalues --- 0.32089 0.32739 0.33969 0.35270 0.35275 Eigenvalues --- 0.35973 0.36063 0.37504 0.38796 0.39116 Eigenvalues --- 0.41533 0.41741 0.43847 Eigenvectors required to have negative eigenvalues: R11 R8 D10 D8 D29 1 0.56212 0.56204 -0.17466 0.17457 0.15438 D17 R5 D51 D45 D59 1 -0.15430 -0.12449 0.11764 -0.11758 -0.11192 RFO step: Lambda0=7.359049965D-06 Lambda=-1.89658717D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02398684 RMS(Int)= 0.00047575 Iteration 2 RMS(Cart)= 0.00057027 RMS(Int)= 0.00011903 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07313 R2 2.07829 0.00014 0.00000 0.00206 0.00206 2.08035 R3 2.69054 0.00008 0.00000 0.00006 0.00004 2.69058 R4 2.69057 0.00007 0.00000 -0.00009 -0.00011 2.69046 R5 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R6 2.04158 0.00014 0.00000 0.00091 0.00091 2.04248 R7 2.62498 0.00072 0.00000 0.00088 0.00089 2.62587 R8 4.34231 0.00051 0.00000 0.02040 0.02040 4.36270 R9 2.04159 0.00014 0.00000 0.00086 0.00086 2.04245 R10 2.62503 0.00072 0.00000 0.00062 0.00063 2.62566 R11 4.34215 0.00050 0.00000 0.02233 0.02232 4.36447 R12 2.66662 -0.00030 0.00000 0.00075 0.00071 2.66733 R13 2.61438 0.00051 0.00000 -0.00030 -0.00033 2.61405 R14 2.05500 0.00002 0.00000 0.00001 0.00001 2.05500 R15 2.61440 0.00051 0.00000 -0.00043 -0.00045 2.61395 R16 2.05499 0.00002 0.00000 0.00001 0.00001 2.05501 R17 2.86224 0.00019 0.00000 0.00060 0.00063 2.86286 R18 2.05755 0.00000 0.00000 0.00014 0.00014 2.05768 R19 2.94391 0.00000 0.00000 0.00064 0.00071 2.94462 R20 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R21 2.07629 0.00003 0.00000 0.00014 0.00014 2.07643 R22 2.86223 0.00019 0.00000 0.00068 0.00070 2.86293 R23 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07551 R24 2.07630 0.00003 0.00000 0.00012 0.00012 2.07641 R25 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 A1 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A2 1.91692 0.00009 0.00000 -0.00187 -0.00171 1.91521 A3 1.91690 0.00009 0.00000 -0.00173 -0.00157 1.91533 A4 1.91443 -0.00002 0.00000 0.00094 0.00109 1.91552 A5 1.91443 -0.00002 0.00000 0.00094 0.00109 1.91552 A6 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A7 2.22349 -0.00006 0.00000 -0.00620 -0.00614 2.21735 A8 1.90692 -0.00029 0.00000 0.00021 0.00000 1.90692 A9 1.86871 -0.00012 0.00000 -0.00088 -0.00087 1.86784 A10 2.01378 0.00004 0.00000 0.00349 0.00360 2.01738 A11 1.54348 -0.00001 0.00000 0.00398 0.00395 1.54743 A12 1.80753 0.00079 0.00000 0.00154 0.00166 1.80919 A13 2.22343 -0.00006 0.00000 -0.00583 -0.00576 2.21767 A14 1.90689 -0.00029 0.00000 0.00037 0.00016 1.90706 A15 1.86882 -0.00012 0.00000 -0.00143 -0.00142 1.86740 A16 2.01376 0.00004 0.00000 0.00368 0.00379 2.01755 A17 1.54361 -0.00001 0.00000 0.00329 0.00325 1.54686 A18 1.80748 0.00078 0.00000 0.00154 0.00166 1.80914 A19 1.86420 0.00037 0.00000 0.00223 0.00140 1.86560 A20 1.86420 0.00037 0.00000 0.00224 0.00142 1.86562 A21 2.06817 -0.00001 0.00000 0.00059 0.00061 2.06878 A22 2.09117 -0.00003 0.00000 -0.00044 -0.00046 2.09071 A23 2.09642 0.00003 0.00000 0.00038 0.00037 2.09679 A24 2.06815 0.00000 0.00000 0.00072 0.00074 2.06889 A25 2.09118 -0.00003 0.00000 -0.00048 -0.00049 2.09068 A26 2.09644 0.00003 0.00000 0.00032 0.00031 2.09675 A27 1.70796 0.00034 0.00000 -0.00049 -0.00046 1.70750 A28 1.64034 -0.00002 0.00000 -0.00124 -0.00128 1.63906 A29 1.72885 -0.00001 0.00000 0.00572 0.00573 1.73458 A30 2.10363 -0.00013 0.00000 0.00037 0.00036 2.10399 A31 2.07908 -0.00001 0.00000 -0.00174 -0.00177 2.07731 A32 2.02441 0.00000 0.00000 -0.00022 -0.00018 2.02423 A33 1.96856 0.00000 0.00000 0.00043 0.00042 1.96898 A34 1.92491 -0.00007 0.00000 -0.00138 -0.00137 1.92354 A35 1.88501 0.00006 0.00000 0.00087 0.00087 1.88588 A36 1.93808 0.00002 0.00000 -0.00105 -0.00104 1.93704 A37 1.90353 -0.00002 0.00000 0.00126 0.00126 1.90479 A38 1.83824 0.00000 0.00000 -0.00007 -0.00007 1.83817 A39 1.96856 0.00000 0.00000 0.00043 0.00042 1.96898 A40 1.93808 0.00002 0.00000 -0.00108 -0.00107 1.93701 A41 1.90353 -0.00002 0.00000 0.00130 0.00129 1.90482 A42 1.92490 -0.00007 0.00000 -0.00136 -0.00135 1.92355 A43 1.88503 0.00007 0.00000 0.00078 0.00078 1.88581 A44 1.83822 0.00000 0.00000 0.00000 0.00000 1.83822 A45 1.70792 0.00034 0.00000 -0.00004 -0.00001 1.70791 A46 1.64026 -0.00002 0.00000 -0.00078 -0.00083 1.63944 A47 1.72882 -0.00001 0.00000 0.00571 0.00572 1.73454 A48 2.10369 -0.00013 0.00000 0.00009 0.00008 2.10378 A49 2.07908 -0.00001 0.00000 -0.00179 -0.00182 2.07726 A50 2.02440 0.00000 0.00000 -0.00026 -0.00023 2.02417 D1 2.00443 0.00016 0.00000 0.06513 0.06503 2.06946 D2 -2.16391 0.00022 0.00000 0.06480 0.06490 -2.09902 D3 -0.08194 0.00009 0.00000 0.06737 0.06736 -0.01458 D4 -2.00451 -0.00016 0.00000 -0.06469 -0.06460 -2.06911 D5 2.16384 -0.00022 0.00000 -0.06446 -0.06455 2.09929 D6 0.08187 -0.00009 0.00000 -0.06702 -0.06701 0.01486 D7 0.00009 0.00000 0.00000 -0.00083 -0.00083 -0.00074 D8 2.56541 -0.00058 0.00000 -0.00256 -0.00259 2.56282 D9 -1.77104 0.00014 0.00000 -0.00131 -0.00130 -1.77234 D10 -2.56544 0.00058 0.00000 0.00231 0.00234 -2.56309 D11 -0.00012 0.00000 0.00000 0.00058 0.00058 0.00047 D12 1.94661 0.00071 0.00000 0.00183 0.00187 1.94849 D13 1.77100 -0.00014 0.00000 0.00087 0.00086 1.77186 D14 -1.94687 -0.00071 0.00000 -0.00086 -0.00090 -1.94777 D15 -0.00014 0.00000 0.00000 0.00039 0.00039 0.00025 D16 -0.05109 0.00006 0.00000 0.04152 0.04153 -0.00957 D17 -2.69318 0.00058 0.00000 0.04765 0.04771 -2.64547 D18 1.93574 0.00019 0.00000 0.04136 0.04134 1.97708 D19 0.99308 -0.00011 0.00000 -0.00052 -0.00056 0.99252 D20 -1.12889 -0.00003 0.00000 -0.00045 -0.00048 -1.12936 D21 3.11012 -0.00003 0.00000 -0.00093 -0.00098 3.10914 D22 -3.04140 -0.00020 0.00000 -0.00584 -0.00582 -3.04723 D23 1.11982 -0.00012 0.00000 -0.00577 -0.00574 1.11408 D24 -0.92436 -0.00012 0.00000 -0.00625 -0.00625 -0.93061 D25 -1.02111 -0.00009 0.00000 -0.00109 -0.00095 -1.02206 D26 3.14011 -0.00001 0.00000 -0.00102 -0.00086 3.13924 D27 1.09593 -0.00001 0.00000 -0.00150 -0.00137 1.09456 D28 0.05128 -0.00006 0.00000 -0.04245 -0.04245 0.00883 D29 2.69317 -0.00058 0.00000 -0.04728 -0.04733 2.64584 D30 -1.93565 -0.00018 0.00000 -0.04173 -0.04171 -1.97735 D31 -0.99283 0.00011 0.00000 -0.00015 -0.00011 -0.99295 D32 1.12909 0.00003 0.00000 -0.00011 -0.00008 1.12901 D33 -3.10989 0.00003 0.00000 0.00032 0.00037 -3.10951 D34 3.04164 0.00020 0.00000 0.00515 0.00513 3.04677 D35 -1.11962 0.00012 0.00000 0.00519 0.00517 -1.11446 D36 0.92459 0.00012 0.00000 0.00562 0.00562 0.93020 D37 1.02135 0.00009 0.00000 0.00038 0.00024 1.02158 D38 -3.13991 0.00001 0.00000 0.00043 0.00027 -3.13964 D39 -1.09571 0.00001 0.00000 0.00085 0.00072 -1.09498 D40 -0.00005 0.00000 0.00000 -0.00010 -0.00010 -0.00014 D41 2.89249 -0.00002 0.00000 0.00243 0.00242 2.89490 D42 -2.89256 0.00002 0.00000 -0.00251 -0.00249 -2.89505 D43 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D44 -1.14598 0.00008 0.00000 -0.00138 -0.00134 -1.14732 D45 0.58828 0.00023 0.00000 -0.00231 -0.00230 0.58597 D46 -2.97847 -0.00011 0.00000 -0.00758 -0.00756 -2.98603 D47 1.74576 0.00005 0.00000 0.00092 0.00094 1.74670 D48 -2.80317 0.00020 0.00000 -0.00001 -0.00002 -2.80319 D49 -0.08673 -0.00014 0.00000 -0.00528 -0.00528 -0.09201 D50 1.14601 -0.00008 0.00000 0.00124 0.00120 1.14720 D51 -0.58835 -0.00023 0.00000 0.00292 0.00292 -0.58544 D52 2.97856 0.00011 0.00000 0.00718 0.00717 2.98572 D53 -1.74575 -0.00005 0.00000 -0.00119 -0.00121 -1.74696 D54 2.80308 -0.00020 0.00000 0.00050 0.00051 2.80358 D55 0.08680 0.00014 0.00000 0.00476 0.00476 0.09156 D56 -1.21469 -0.00014 0.00000 -0.00204 -0.00205 -1.21675 D57 0.96332 -0.00016 0.00000 -0.00416 -0.00416 0.95916 D58 2.96359 -0.00016 0.00000 -0.00448 -0.00449 2.95910 D59 0.55766 0.00022 0.00000 -0.00331 -0.00331 0.55435 D60 2.73567 0.00020 0.00000 -0.00542 -0.00542 2.73025 D61 -1.54724 0.00020 0.00000 -0.00575 -0.00575 -1.55299 D62 -2.99654 -0.00011 0.00000 -0.00780 -0.00781 -3.00435 D63 -0.81853 -0.00014 0.00000 -0.00992 -0.00992 -0.82845 D64 1.18174 -0.00013 0.00000 -0.01025 -0.01025 1.17149 D65 -0.00028 0.00000 0.00000 0.00092 0.00092 0.00064 D66 2.17053 -0.00007 0.00000 -0.00139 -0.00138 2.16914 D67 -2.09458 -0.00007 0.00000 -0.00123 -0.00122 -2.09580 D68 -2.17108 0.00007 0.00000 0.00322 0.00321 -2.16787 D69 -0.00028 0.00000 0.00000 0.00092 0.00092 0.00063 D70 2.01780 0.00000 0.00000 0.00107 0.00107 2.01888 D71 2.09400 0.00007 0.00000 0.00315 0.00315 2.09714 D72 -2.01839 0.00000 0.00000 0.00085 0.00085 -2.01754 D73 -0.00030 0.00000 0.00000 0.00101 0.00101 0.00071 D74 1.21504 0.00014 0.00000 0.00128 0.00130 1.21633 D75 -0.55724 -0.00022 0.00000 0.00180 0.00180 -0.55544 D76 2.99681 0.00012 0.00000 0.00727 0.00728 3.00409 D77 -0.96298 0.00016 0.00000 0.00343 0.00343 -0.95954 D78 -2.73525 -0.00020 0.00000 0.00394 0.00394 -2.73131 D79 0.81880 0.00014 0.00000 0.00941 0.00942 0.82821 D80 -2.96324 0.00016 0.00000 0.00371 0.00371 -2.95953 D81 1.54767 -0.00020 0.00000 0.00422 0.00421 1.55189 D82 -1.18146 0.00014 0.00000 0.00969 0.00969 -1.17177 Item Value Threshold Converged? Maximum Force 0.000852 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.179086 0.001800 NO RMS Displacement 0.023945 0.001200 NO Predicted change in Energy=-9.491756D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.517681 -0.000163 0.222723 2 6 0 0.708386 0.691287 -0.941720 3 6 0 0.708508 -0.691025 -0.942147 4 1 0 2.548769 -0.000367 1.319337 5 1 0 0.352107 1.342641 -1.727220 6 1 0 0.351857 -1.342217 -1.727585 7 1 0 3.540071 -0.000225 -0.185489 8 8 0 1.815372 -1.149603 -0.238515 9 8 0 1.815641 1.149479 -0.238228 10 6 0 -0.728796 0.705281 1.518088 11 6 0 -0.729267 -0.706209 1.517697 12 6 0 -1.079773 -1.366615 0.353920 13 6 0 -2.114636 -0.778617 -0.583323 14 6 0 -2.114394 0.779608 -0.582622 15 6 0 -1.078725 1.366456 0.354512 16 1 0 -0.244246 1.245153 2.328223 17 1 0 -0.245063 -1.246827 2.327547 18 1 0 -0.942829 -2.445345 0.296949 19 1 0 -1.973304 -1.171499 -1.599184 20 1 0 -1.973583 1.173329 -1.598224 21 1 0 -0.941338 2.445167 0.298201 22 1 0 -3.102994 1.139857 -0.266027 23 1 0 -3.103588 -1.138815 -0.267745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.259996 0.000000 3 C 2.259938 1.382312 0.000000 4 H 1.097054 2.996293 2.996311 0.000000 5 H 3.208600 1.080836 2.208881 3.988797 0.000000 6 H 3.208676 2.209035 1.080816 3.988824 2.684858 7 H 1.100872 3.011398 3.011226 1.801993 3.787260 8 O 1.423794 2.260264 1.389439 2.070149 3.250949 9 O 1.423732 1.389552 2.260243 2.070177 2.096745 10 C 3.565842 2.848920 3.173054 3.358552 3.479455 11 C 3.566249 3.173102 2.849257 3.359030 3.987060 12 C 3.850464 3.018469 2.309580 3.995620 3.704253 13 C 4.765927 3.202892 2.847204 5.096385 3.448631 14 C 4.765789 2.846900 3.203248 5.096165 2.776822 15 C 3.849565 2.308644 3.018071 3.994722 2.526155 16 H 3.689469 3.450624 3.918143 3.220265 4.100215 17 H 3.690150 3.918349 3.450958 3.221126 4.847998 18 H 4.237871 3.754899 2.709227 4.383429 4.485861 19 H 4.986012 3.330719 2.802618 5.508036 3.427073 20 H 4.986420 2.802912 3.331646 5.508302 2.335410 21 H 4.236762 2.708337 3.754485 4.382260 2.644031 22 H 5.755911 3.896715 4.282151 5.979625 3.756851 23 H 5.756366 4.281899 3.897103 5.980304 4.497723 6 7 8 9 10 6 H 0.000000 7 H 3.787309 0.000000 8 O 2.096737 2.073275 0.000000 9 O 3.251061 2.073224 2.299082 0.000000 10 C 3.986784 4.650068 3.605417 3.123479 0.000000 11 C 3.479251 4.650431 3.123470 3.606025 1.411490 12 C 2.526424 4.847777 2.963095 3.881339 2.402337 13 C 2.776791 5.721877 3.962510 4.391324 2.922061 14 C 3.448982 5.721786 4.391278 3.962397 2.517616 15 C 3.703863 4.846926 3.880468 2.962394 1.383298 16 H 4.847618 4.710708 4.070015 3.292258 1.087460 17 H 4.099939 4.711327 3.292342 4.070871 2.167936 18 H 2.644208 5.129108 3.094081 4.562711 3.385770 19 H 2.334953 5.811000 4.025663 4.647069 3.845581 20 H 3.428174 5.811491 4.647688 4.025963 3.388210 21 H 4.485581 5.128053 4.561785 3.093138 2.135533 22 H 4.498092 6.740666 5.425192 4.918723 3.001456 23 H 3.756675 6.741021 4.919059 5.425493 3.497075 11 12 13 14 15 11 C 0.000000 12 C 1.383245 0.000000 13 C 2.517693 1.514962 0.000000 14 C 2.921912 2.560044 1.558226 0.000000 15 C 2.402303 2.733070 2.560075 1.514998 0.000000 16 H 2.167951 3.378951 4.008879 3.491018 2.146301 17 H 1.087464 2.146227 3.491087 4.008730 3.378920 18 H 2.135516 1.088879 2.219458 3.542109 3.814657 19 H 3.388078 2.156637 1.098319 2.204569 3.325419 20 H 3.845771 3.325820 2.204544 1.098313 2.156675 21 H 3.385752 3.814702 3.542104 2.219458 1.088882 22 H 3.496314 3.280268 2.181300 1.098791 2.129337 23 H 3.002058 2.129364 1.098799 2.181284 3.280801 16 17 18 19 20 16 H 0.000000 17 H 2.491980 0.000000 18 H 4.270113 2.458994 0.000000 19 H 4.924873 4.290886 2.505969 0.000000 20 H 4.291009 4.925100 4.212949 2.344829 0.000000 21 H 2.459057 4.270112 4.890512 4.212517 2.505899 22 H 3.861821 4.537692 4.223379 2.897563 1.746837 23 H 4.538523 3.862431 2.587428 1.746809 2.897084 21 22 23 21 H 0.000000 22 H 2.587459 0.000000 23 H 4.223807 2.278672 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.507199 -0.000179 0.326982 2 6 0 0.753093 0.691304 -0.919029 3 6 0 0.753229 -0.691008 -0.919477 4 1 0 2.488069 -0.000404 1.423870 5 1 0 0.433138 1.342674 -1.719998 6 1 0 0.432893 -1.342183 -1.720427 7 1 0 3.547199 -0.000238 -0.034013 8 8 0 1.826729 -1.149606 -0.165936 9 8 0 1.826995 1.149476 -0.165592 10 6 0 -0.795155 0.705257 1.472430 11 6 0 -0.795614 -0.706234 1.471990 12 6 0 -1.092495 -1.366614 0.293378 13 6 0 -2.083380 -0.778593 -0.690231 14 6 0 -2.083163 0.779632 -0.689489 15 6 0 -1.091465 1.366456 0.294072 16 1 0 -0.348186 1.245110 2.303903 17 1 0 -0.348982 -1.246870 2.303140 18 1 0 -0.953092 -2.445344 0.242712 19 1 0 -1.895707 -1.171456 -1.698568 20 1 0 -1.896019 1.173373 -1.697575 21 1 0 -0.951640 2.445168 0.244129 22 1 0 -3.085214 1.139880 -0.418461 23 1 0 -3.085740 -1.138791 -0.420250 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294361 1.0021298 0.9342755 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 648.8481445287 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_B3LYP_631Gd_nopteigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000176 0.002198 0.000066 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490277164 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012203 -0.000006219 0.000306781 2 6 0.000113560 -0.000198176 -0.000100816 3 6 0.000071905 0.000199116 -0.000074585 4 1 0.000162804 0.000000381 -0.000376850 5 1 -0.000051438 0.000073252 0.000108590 6 1 -0.000045293 -0.000071775 0.000101287 7 1 -0.000007872 -0.000000618 -0.000181139 8 8 -0.000040356 0.000161528 0.000186908 9 8 -0.000069242 -0.000156985 0.000188920 10 6 -0.000113691 0.000069686 -0.000106926 11 6 -0.000114491 -0.000063676 -0.000090901 12 6 -0.000044945 -0.000026867 0.000080756 13 6 0.000061863 0.000081117 -0.000035441 14 6 0.000076586 -0.000078564 -0.000036852 15 6 -0.000062134 0.000019831 0.000100372 16 1 0.000006828 0.000015739 -0.000027017 17 1 0.000004220 -0.000016204 -0.000026284 18 1 -0.000000534 0.000011992 -0.000032573 19 1 -0.000024665 0.000015280 0.000010094 20 1 -0.000024970 -0.000015110 0.000009306 21 1 0.000005742 -0.000013551 -0.000036607 22 1 0.000041224 -0.000015512 0.000016888 23 1 0.000042698 0.000015334 0.000016089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376850 RMS 0.000099850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371688 RMS 0.000069823 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03891 0.00022 0.00083 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02529 0.02832 0.03216 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04643 0.05189 Eigenvalues --- 0.05190 0.05474 0.07199 0.07205 0.07503 Eigenvalues --- 0.07549 0.07932 0.08524 0.09190 0.09505 Eigenvalues --- 0.09512 0.10051 0.10655 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18639 0.19001 Eigenvalues --- 0.23518 0.25511 0.25892 0.26095 0.28656 Eigenvalues --- 0.29781 0.29951 0.30414 0.31514 0.31907 Eigenvalues --- 0.32077 0.32721 0.33950 0.35270 0.35275 Eigenvalues --- 0.35973 0.36063 0.37483 0.38795 0.39113 Eigenvalues --- 0.41531 0.41727 0.43838 Eigenvectors required to have negative eigenvalues: R8 R11 D10 D8 D29 1 -0.56186 -0.56183 0.17444 -0.17434 -0.15276 D17 R5 D51 D45 D75 1 0.15274 0.12459 -0.11761 0.11757 -0.11188 RFO step: Lambda0=2.243960924D-07 Lambda=-1.57214835D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03962512 RMS(Int)= 0.00177314 Iteration 2 RMS(Cart)= 0.00213866 RMS(Int)= 0.00050264 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00050264 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07313 -0.00037 0.00000 -0.00253 -0.00253 2.07060 R2 2.08035 0.00006 0.00000 0.00403 0.00403 2.08438 R3 2.69058 -0.00012 0.00000 -0.00331 -0.00338 2.68720 R4 2.69046 -0.00011 0.00000 -0.00215 -0.00225 2.68821 R5 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R6 2.04248 -0.00002 0.00000 0.00038 0.00038 2.04286 R7 2.62587 0.00004 0.00000 -0.00099 -0.00099 2.62488 R8 4.36270 0.00002 0.00000 0.00517 0.00513 4.36783 R9 2.04245 -0.00002 0.00000 0.00073 0.00073 2.04318 R10 2.62566 0.00006 0.00000 0.00106 0.00112 2.62678 R11 4.36447 0.00002 0.00000 -0.01122 -0.01125 4.35322 R12 2.66733 0.00005 0.00000 -0.00020 -0.00037 2.66696 R13 2.61405 -0.00015 0.00000 -0.00047 -0.00055 2.61351 R14 2.05500 -0.00001 0.00000 -0.00031 -0.00031 2.05469 R15 2.61395 -0.00014 0.00000 0.00046 0.00039 2.61434 R16 2.05501 -0.00001 0.00000 -0.00038 -0.00038 2.05463 R17 2.86286 -0.00005 0.00000 0.00019 0.00030 2.86317 R18 2.05768 -0.00001 0.00000 0.00011 0.00011 2.05779 R19 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R20 2.07552 -0.00002 0.00000 0.00003 0.00003 2.07555 R21 2.07643 -0.00004 0.00000 -0.00025 -0.00025 2.07618 R22 2.86293 -0.00006 0.00000 -0.00046 -0.00035 2.86258 R23 2.07551 -0.00002 0.00000 0.00013 0.00013 2.07564 R24 2.07641 -0.00004 0.00000 -0.00010 -0.00010 2.07631 R25 2.05769 -0.00001 0.00000 0.00006 0.00006 2.05775 A1 1.92233 0.00000 0.00000 -0.00066 -0.00070 1.92163 A2 1.91521 0.00006 0.00000 -0.00143 -0.00072 1.91449 A3 1.91533 0.00006 0.00000 -0.00256 -0.00185 1.91348 A4 1.91552 -0.00001 0.00000 0.00210 0.00274 1.91826 A5 1.91552 -0.00001 0.00000 0.00206 0.00270 1.91822 A6 1.87945 -0.00010 0.00000 0.00052 -0.00220 1.87725 A7 2.21735 0.00009 0.00000 0.00234 0.00257 2.21992 A8 1.90692 -0.00005 0.00000 -0.00004 -0.00097 1.90595 A9 1.86784 0.00000 0.00000 -0.00197 -0.00194 1.86590 A10 2.01738 -0.00004 0.00000 0.00488 0.00534 2.02272 A11 1.54743 -0.00014 0.00000 -0.00378 -0.00389 1.54355 A12 1.80919 0.00017 0.00000 -0.00707 -0.00654 1.80265 A13 2.21767 0.00008 0.00000 -0.00065 -0.00041 2.21727 A14 1.90706 -0.00006 0.00000 -0.00141 -0.00229 1.90477 A15 1.86740 0.00000 0.00000 0.00217 0.00218 1.86958 A16 2.01755 -0.00004 0.00000 0.00327 0.00375 2.02129 A17 1.54686 -0.00014 0.00000 0.00181 0.00170 1.54856 A18 1.80914 0.00018 0.00000 -0.00661 -0.00606 1.80307 A19 1.86560 0.00010 0.00000 0.00179 -0.00161 1.86399 A20 1.86562 0.00011 0.00000 0.00158 -0.00196 1.86367 A21 2.06878 0.00001 0.00000 0.00036 0.00045 2.06922 A22 2.09071 0.00002 0.00000 0.00034 0.00028 2.09099 A23 2.09679 -0.00003 0.00000 0.00016 0.00012 2.09691 A24 2.06889 0.00000 0.00000 -0.00069 -0.00060 2.06828 A25 2.09068 0.00002 0.00000 0.00061 0.00055 2.09124 A26 2.09675 -0.00003 0.00000 0.00063 0.00059 2.09733 A27 1.70750 0.00006 0.00000 -0.00107 -0.00094 1.70656 A28 1.63906 -0.00007 0.00000 0.00397 0.00380 1.64286 A29 1.73458 0.00000 0.00000 0.00162 0.00165 1.73623 A30 2.10399 -0.00002 0.00000 -0.00034 -0.00038 2.10361 A31 2.07731 0.00002 0.00000 -0.00034 -0.00045 2.07686 A32 2.02423 0.00000 0.00000 -0.00116 -0.00102 2.02321 A33 1.96898 0.00001 0.00000 0.00001 -0.00004 1.96894 A34 1.92354 0.00002 0.00000 -0.00013 -0.00012 1.92342 A35 1.88588 -0.00002 0.00000 -0.00031 -0.00030 1.88558 A36 1.93704 -0.00001 0.00000 -0.00019 -0.00015 1.93689 A37 1.90479 0.00000 0.00000 0.00045 0.00044 1.90523 A38 1.83817 0.00001 0.00000 0.00019 0.00019 1.83835 A39 1.96898 0.00002 0.00000 0.00001 -0.00004 1.96893 A40 1.93701 -0.00001 0.00000 0.00008 0.00012 1.93713 A41 1.90482 0.00000 0.00000 0.00017 0.00016 1.90498 A42 1.92355 0.00002 0.00000 -0.00028 -0.00027 1.92329 A43 1.88581 -0.00003 0.00000 0.00038 0.00040 1.88621 A44 1.83822 0.00001 0.00000 -0.00037 -0.00038 1.83785 A45 1.70791 0.00006 0.00000 -0.00490 -0.00478 1.70313 A46 1.63944 -0.00007 0.00000 0.00040 0.00023 1.63967 A47 1.73454 0.00000 0.00000 0.00179 0.00182 1.73636 A48 2.10378 -0.00002 0.00000 0.00172 0.00168 2.10546 A49 2.07726 0.00002 0.00000 0.00016 0.00006 2.07732 A50 2.02417 0.00000 0.00000 -0.00067 -0.00052 2.02365 D1 2.06946 0.00016 0.00000 0.13346 0.13303 2.20249 D2 -2.09902 0.00019 0.00000 0.13306 0.13344 -1.96557 D3 -0.01458 0.00010 0.00000 0.13705 0.13696 0.12238 D4 -2.06911 -0.00016 0.00000 -0.13680 -0.13638 -2.20548 D5 2.09929 -0.00019 0.00000 -0.13566 -0.13604 1.96325 D6 0.01486 -0.00011 0.00000 -0.13968 -0.13958 -0.12473 D7 -0.00074 0.00000 0.00000 0.00707 0.00706 0.00633 D8 2.56282 -0.00003 0.00000 0.01037 0.01016 2.57298 D9 -1.77234 0.00015 0.00000 0.00314 0.00316 -1.76918 D10 -2.56309 0.00003 0.00000 -0.00773 -0.00753 -2.57062 D11 0.00047 -0.00001 0.00000 -0.00442 -0.00443 -0.00397 D12 1.94849 0.00017 0.00000 -0.01165 -0.01144 1.93705 D13 1.77186 -0.00014 0.00000 0.00146 0.00144 1.77330 D14 -1.94777 -0.00018 0.00000 0.00476 0.00454 -1.94323 D15 0.00025 0.00000 0.00000 -0.00247 -0.00246 -0.00221 D16 -0.00957 0.00007 0.00000 0.08997 0.08986 0.08029 D17 -2.64547 0.00005 0.00000 0.07777 0.07783 -2.56764 D18 1.97708 0.00013 0.00000 0.08425 0.08407 2.06116 D19 0.99252 -0.00003 0.00000 0.00361 0.00345 0.99597 D20 -1.12936 -0.00001 0.00000 0.00258 0.00247 -1.12689 D21 3.10914 0.00000 0.00000 0.00289 0.00266 3.11180 D22 -3.04723 0.00001 0.00000 0.00428 0.00434 -3.04289 D23 1.11408 0.00003 0.00000 0.00325 0.00336 1.11744 D24 -0.93061 0.00004 0.00000 0.00356 0.00355 -0.92706 D25 -1.02206 -0.00005 0.00000 0.00768 0.00828 -1.01378 D26 3.13924 -0.00003 0.00000 0.00666 0.00730 -3.13664 D27 1.09456 -0.00002 0.00000 0.00697 0.00749 1.10204 D28 0.00883 -0.00006 0.00000 -0.08298 -0.08289 -0.07406 D29 2.64584 -0.00005 0.00000 -0.08132 -0.08142 2.56442 D30 -1.97735 -0.00013 0.00000 -0.08163 -0.08147 -2.05882 D31 -0.99295 0.00003 0.00000 0.00061 0.00077 -0.99218 D32 1.12901 0.00001 0.00000 0.00089 0.00100 1.13001 D33 -3.10951 0.00000 0.00000 0.00084 0.00107 -3.10844 D34 3.04677 -0.00001 0.00000 0.00016 0.00010 3.04687 D35 -1.11446 -0.00003 0.00000 0.00045 0.00033 -1.11413 D36 0.93020 -0.00004 0.00000 0.00040 0.00040 0.93060 D37 1.02158 0.00005 0.00000 -0.00308 -0.00365 1.01793 D38 -3.13964 0.00002 0.00000 -0.00280 -0.00342 3.14012 D39 -1.09498 0.00001 0.00000 -0.00285 -0.00335 -1.09833 D40 -0.00014 0.00000 0.00000 0.00138 0.00138 0.00124 D41 2.89490 -0.00002 0.00000 0.00395 0.00390 2.89881 D42 -2.89505 0.00002 0.00000 -0.00254 -0.00249 -2.89755 D43 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D44 -1.14732 0.00004 0.00000 -0.00143 -0.00128 -1.14860 D45 0.58597 0.00000 0.00000 -0.00359 -0.00358 0.58239 D46 -2.98603 0.00000 0.00000 -0.00058 -0.00052 -2.98655 D47 1.74670 0.00003 0.00000 0.00253 0.00263 1.74933 D48 -2.80319 -0.00002 0.00000 0.00037 0.00033 -2.80286 D49 -0.09201 -0.00001 0.00000 0.00338 0.00339 -0.08862 D50 1.14720 -0.00004 0.00000 0.00239 0.00225 1.14945 D51 -0.58544 0.00000 0.00000 -0.00157 -0.00158 -0.58702 D52 2.98572 0.00000 0.00000 0.00355 0.00349 2.98921 D53 -1.74696 -0.00003 0.00000 -0.00019 -0.00028 -1.74724 D54 2.80358 0.00002 0.00000 -0.00415 -0.00411 2.79948 D55 0.09156 0.00001 0.00000 0.00097 0.00096 0.09252 D56 -1.21675 -0.00002 0.00000 0.00322 0.00315 -1.21359 D57 0.95916 -0.00002 0.00000 0.00287 0.00284 0.96199 D58 2.95910 -0.00001 0.00000 0.00286 0.00283 2.96193 D59 0.55435 0.00000 0.00000 0.00434 0.00431 0.55866 D60 2.73025 0.00001 0.00000 0.00400 0.00400 2.73425 D61 -1.55299 0.00001 0.00000 0.00398 0.00399 -1.54900 D62 -3.00435 0.00001 0.00000 -0.00044 -0.00048 -3.00483 D63 -0.82845 0.00002 0.00000 -0.00079 -0.00080 -0.82925 D64 1.17149 0.00002 0.00000 -0.00080 -0.00080 1.17069 D65 0.00064 0.00000 0.00000 -0.00614 -0.00614 -0.00550 D66 2.16914 0.00003 0.00000 -0.00644 -0.00643 2.16272 D67 -2.09580 0.00002 0.00000 -0.00675 -0.00672 -2.10252 D68 -2.16787 -0.00003 0.00000 -0.00582 -0.00584 -2.17371 D69 0.00063 0.00000 0.00000 -0.00612 -0.00612 -0.00549 D70 2.01888 0.00000 0.00000 -0.00643 -0.00642 2.01246 D71 2.09714 -0.00002 0.00000 -0.00622 -0.00624 2.09091 D72 -2.01754 0.00000 0.00000 -0.00652 -0.00652 -2.02406 D73 0.00071 0.00000 0.00000 -0.00682 -0.00682 -0.00611 D74 1.21633 0.00003 0.00000 0.00092 0.00099 1.21732 D75 -0.55544 0.00000 0.00000 0.00612 0.00615 -0.54929 D76 3.00409 -0.00001 0.00000 0.00302 0.00306 3.00715 D77 -0.95954 0.00002 0.00000 0.00103 0.00106 -0.95848 D78 -2.73131 -0.00001 0.00000 0.00622 0.00622 -2.72509 D79 0.82821 -0.00002 0.00000 0.00313 0.00313 0.83135 D80 -2.95953 0.00002 0.00000 0.00140 0.00143 -2.95810 D81 1.55189 -0.00001 0.00000 0.00660 0.00659 1.55848 D82 -1.17177 -0.00002 0.00000 0.00350 0.00350 -1.16827 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.301916 0.001800 NO RMS Displacement 0.039510 0.001200 NO Predicted change in Energy=-9.065567D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.554394 -0.002712 0.196873 2 6 0 0.713927 0.691683 -0.909668 3 6 0 0.710994 -0.690615 -0.910161 4 1 0 2.708536 -0.004242 1.281690 5 1 0 0.368708 1.346173 -1.697772 6 1 0 0.367261 -1.340892 -1.702619 7 1 0 3.526582 -0.002109 -0.324154 8 8 0 1.802730 -1.148845 -0.181923 9 8 0 1.803468 1.145981 -0.177607 10 6 0 -0.759319 0.706113 1.525076 11 6 0 -0.757290 -0.705183 1.524427 12 6 0 -1.091642 -1.365335 0.355522 13 6 0 -2.116864 -0.778748 -0.593389 14 6 0 -2.116669 0.779162 -0.594979 15 6 0 -1.096737 1.367306 0.358165 16 1 0 -0.288470 1.246857 2.342458 17 1 0 -0.284984 -1.245536 2.341183 18 1 0 -0.955150 -2.444314 0.301111 19 1 0 -1.964670 -1.172970 -1.607178 20 1 0 -1.958820 1.171545 -1.608668 21 1 0 -0.960958 2.446375 0.304221 22 1 0 -3.110442 1.139974 -0.295897 23 1 0 -3.108730 -1.138935 -0.287544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.256975 0.000000 3 C 2.257622 1.382302 0.000000 4 H 1.095714 3.043818 3.043927 0.000000 5 H 3.191613 1.081036 2.210429 4.021891 0.000000 6 H 3.190979 2.209142 1.081204 4.021729 2.687069 7 H 1.103005 2.955538 2.957192 1.802204 3.698224 8 O 1.422007 2.258905 1.390034 2.067067 3.252588 9 O 1.422540 1.389029 2.259031 2.066811 2.099885 10 C 3.639677 2.845811 3.169077 3.548219 3.474028 11 C 3.636360 3.168680 2.843112 3.544318 3.982272 12 C 3.895573 3.015312 2.303626 4.141463 3.701474 13 C 4.800770 3.205554 2.846909 5.234526 3.451524 14 C 4.801790 2.849378 3.202384 5.236241 2.777544 15 C 3.903040 2.311357 3.018539 4.148993 2.524847 16 H 3.774498 3.448093 3.915642 3.416508 4.094533 17 H 3.768919 3.913908 3.445453 3.409473 4.843286 18 H 4.276586 3.753170 2.705305 4.509777 4.485077 19 H 5.004602 3.337414 2.806720 5.616969 3.434958 20 H 5.000795 2.804004 3.329182 5.614343 2.335769 21 H 4.285702 2.712509 3.756441 4.519530 2.643186 22 H 5.799906 3.899163 4.281559 6.136653 3.756628 23 H 5.796260 4.283795 3.896015 6.131118 4.500786 6 7 8 9 10 6 H 0.000000 7 H 3.697813 0.000000 8 O 2.099993 2.075307 0.000000 9 O 3.251598 2.075743 2.294830 0.000000 10 C 3.984649 4.721248 3.594275 3.108133 0.000000 11 C 3.475998 4.718381 3.108403 3.589040 1.411297 12 C 2.522883 4.862956 2.951797 3.869444 2.401914 13 C 2.777997 5.702994 3.958471 4.387079 2.921581 14 C 3.448391 5.703509 4.387428 3.959323 2.518407 15 C 3.704653 4.869901 3.876806 2.957571 1.383007 16 H 4.846552 4.819270 4.060173 3.276753 1.087297 17 H 4.097176 4.814372 3.276274 4.052813 2.167938 18 H 2.642204 5.142105 3.085039 4.552951 3.385503 19 H 2.339916 5.759420 4.028057 4.649739 3.846406 20 H 3.425174 5.754744 4.644251 4.025345 3.387592 21 H 4.487199 5.150529 4.560692 3.092771 2.135335 22 H 4.497552 6.734630 5.421341 4.915337 3.005321 23 H 3.758422 6.732093 4.912606 5.418728 3.494213 11 12 13 14 15 11 C 0.000000 12 C 1.383449 0.000000 13 C 2.517736 1.515122 0.000000 14 C 2.922854 2.559883 1.557911 0.000000 15 C 2.402207 2.732647 2.559621 1.514813 0.000000 16 H 2.167815 3.378838 4.008153 3.491359 2.145978 17 H 1.087265 2.146602 3.490757 4.009429 3.379089 18 H 2.135469 1.088938 2.218967 3.541595 3.814675 19 H 3.388738 2.156704 1.098336 2.204194 3.326993 20 H 3.844744 3.323521 2.204408 1.098383 2.156372 21 H 3.385660 3.814294 3.541644 2.218970 1.088915 22 H 3.500786 3.282753 2.181099 1.098735 2.129433 23 H 3.000108 2.129186 1.098669 2.181237 3.278154 16 17 18 19 20 16 H 0.000000 17 H 2.492395 0.000000 18 H 4.270398 2.459286 0.000000 19 H 4.925935 4.291406 2.505397 0.000000 20 H 4.290353 4.923954 4.210586 2.344522 0.000000 21 H 2.458758 4.270405 4.890693 4.214326 2.506005 22 H 3.864694 4.541812 4.224786 2.895161 1.746596 23 H 4.534619 3.859418 2.586200 1.746845 2.899306 21 22 23 21 H 0.000000 22 H 2.585944 0.000000 23 H 4.221084 2.278924 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.552320 0.001367 0.276048 2 6 0 0.756655 0.690033 -0.905164 3 6 0 0.755433 -0.692263 -0.901631 4 1 0 2.663028 0.003239 1.366154 5 1 0 0.442378 1.341736 -1.708378 6 1 0 0.444409 -1.345331 -1.705229 7 1 0 3.544535 0.001739 -0.205750 8 8 0 1.817782 -1.146883 -0.129019 9 8 0 1.815543 1.147945 -0.131552 10 6 0 -0.812645 0.709658 1.468769 11 6 0 -0.808867 -0.701629 1.472429 12 6 0 -1.095475 -1.365669 0.293091 13 6 0 -2.082708 -0.783254 -0.697747 14 6 0 -2.084354 0.774644 -0.703996 15 6 0 -1.104010 1.366959 0.287341 16 1 0 -0.375469 1.253437 2.302673 17 1 0 -0.368889 -1.238942 2.309006 18 1 0 -0.955601 -2.444619 0.247405 19 1 0 -1.889676 -1.180255 -1.703466 20 1 0 -1.886636 1.164251 -1.711745 21 1 0 -0.967504 2.446045 0.235629 22 1 0 -3.089715 1.135002 -0.445908 23 1 0 -3.085553 -1.143867 -0.430666 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9400212 0.9974912 0.9283883 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 648.5648070434 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_B3LYP_631Gd_nopteigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001433 0.000522 -0.000550 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490424348 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 0.000053131 0.000075568 0.000170804 2 6 -0.000328315 0.000040344 -0.000496328 3 6 0.000079148 -0.000049132 -0.000689724 4 1 -0.000089341 -0.000011034 -0.000218836 5 1 -0.000167111 -0.000025376 0.000052013 6 1 -0.000223201 0.000008361 0.000112488 7 1 -0.000223400 0.000012853 -0.000315222 8 8 0.000034251 -0.000502495 0.000796148 9 8 0.000334609 0.000440174 0.000784387 10 6 -0.000121411 0.000164250 -0.000065754 11 6 -0.000094471 -0.000209803 -0.000208079 12 6 -0.000093603 -0.000021085 0.000220989 13 6 0.000269433 0.000062537 -0.000071901 14 6 0.000145127 -0.000083192 -0.000062695 15 6 0.000055838 0.000080347 0.000062624 16 1 0.000124226 -0.000002400 -0.000059307 17 1 0.000145023 0.000006302 -0.000064890 18 1 0.000065112 0.000019360 -0.000030916 19 1 0.000006905 0.000020855 0.000002804 20 1 0.000009346 -0.000022599 0.000008673 21 1 0.000006930 -0.000005978 0.000005615 22 1 0.000012677 0.000024819 0.000031446 23 1 -0.000000901 -0.000022675 0.000035662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000796148 RMS 0.000220922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000527978 RMS 0.000108610 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00011 0.00025 0.00191 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02529 0.02832 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04643 0.05188 Eigenvalues --- 0.05189 0.05474 0.07200 0.07205 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09483 Eigenvalues --- 0.09506 0.10037 0.10655 0.10965 0.11805 Eigenvalues --- 0.11872 0.12667 0.14567 0.18628 0.18991 Eigenvalues --- 0.23390 0.25508 0.25891 0.25957 0.28656 Eigenvalues --- 0.29607 0.29901 0.30413 0.31512 0.31906 Eigenvalues --- 0.32033 0.32719 0.33947 0.35269 0.35274 Eigenvalues --- 0.35972 0.36063 0.37398 0.38795 0.39100 Eigenvalues --- 0.41528 0.41666 0.43836 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D10 D29 1 -0.56185 -0.56163 -0.17482 0.17474 -0.15252 D17 R5 D45 D51 D75 1 0.15222 0.12435 0.11767 -0.11761 -0.11198 RFO step: Lambda0=4.629753678D-09 Lambda=-4.79162723D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06044454 RMS(Int)= 0.02713831 Iteration 2 RMS(Cart)= 0.03648467 RMS(Int)= 0.00373448 Iteration 3 RMS(Cart)= 0.00187198 RMS(Int)= 0.00333148 Iteration 4 RMS(Cart)= 0.00000126 RMS(Int)= 0.00333148 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00333148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07060 -0.00023 0.00000 -0.00675 -0.00675 2.06385 R2 2.08438 -0.00005 0.00000 0.00874 0.00874 2.09312 R3 2.68720 0.00012 0.00000 -0.00030 -0.00133 2.68588 R4 2.68821 0.00002 0.00000 -0.00888 -0.00906 2.67915 R5 2.61217 0.00021 0.00000 0.00164 0.00124 2.61341 R6 2.04286 0.00000 0.00000 0.00242 0.00242 2.04528 R7 2.62488 0.00053 0.00000 0.01421 0.01499 2.63987 R8 4.36783 -0.00028 0.00000 -0.07482 -0.07508 4.29275 R9 2.04318 -0.00002 0.00000 -0.00005 -0.00005 2.04313 R10 2.62678 0.00036 0.00000 -0.00074 -0.00102 2.62576 R11 4.35322 -0.00028 0.00000 0.03643 0.03602 4.38924 R12 2.66696 0.00020 0.00000 -0.00035 -0.00114 2.66583 R13 2.61351 -0.00011 0.00000 0.00227 0.00189 2.61539 R14 2.05469 0.00001 0.00000 -0.00104 -0.00104 2.05366 R15 2.61434 -0.00021 0.00000 -0.00453 -0.00489 2.60945 R16 2.05463 0.00001 0.00000 -0.00053 -0.00053 2.05410 R17 2.86317 -0.00012 0.00000 -0.00301 -0.00228 2.86088 R18 2.05779 -0.00001 0.00000 -0.00009 -0.00009 2.05770 R19 2.94403 0.00002 0.00000 -0.00045 0.00148 2.94551 R20 2.07555 -0.00001 0.00000 0.00038 0.00038 2.07593 R21 2.07618 0.00002 0.00000 0.00065 0.00065 2.07684 R22 2.86258 -0.00007 0.00000 0.00149 0.00227 2.86485 R23 2.07564 -0.00001 0.00000 -0.00005 -0.00005 2.07559 R24 2.07631 0.00001 0.00000 -0.00042 -0.00042 2.07589 R25 2.05775 -0.00001 0.00000 0.00033 0.00033 2.05808 A1 1.92163 0.00023 0.00000 0.00750 0.00723 1.92885 A2 1.91449 -0.00014 0.00000 -0.00970 -0.00457 1.90992 A3 1.91348 -0.00014 0.00000 -0.00140 0.00371 1.91719 A4 1.91826 -0.00017 0.00000 0.00499 0.00896 1.92722 A5 1.91822 -0.00018 0.00000 0.00515 0.00905 1.92727 A6 1.87725 0.00041 0.00000 -0.00692 -0.02537 1.85189 A7 2.21992 -0.00002 0.00000 -0.00658 -0.00556 2.21436 A8 1.90595 0.00003 0.00000 -0.00998 -0.01556 1.89038 A9 1.86590 0.00002 0.00000 0.01531 0.01535 1.88125 A10 2.02272 0.00006 0.00000 0.01153 0.01456 2.03728 A11 1.54355 -0.00001 0.00000 0.01675 0.01634 1.55988 A12 1.80265 -0.00016 0.00000 -0.02513 -0.02104 1.78161 A13 2.21727 0.00000 0.00000 0.01401 0.01469 2.23196 A14 1.90477 0.00008 0.00000 0.00018 -0.00660 1.89818 A15 1.86958 0.00000 0.00000 -0.01342 -0.01309 1.85649 A16 2.02129 0.00005 0.00000 0.02270 0.02518 2.04648 A17 1.54856 -0.00003 0.00000 -0.02080 -0.02095 1.52761 A18 1.80307 -0.00022 0.00000 -0.03156 -0.02796 1.77511 A19 1.86399 -0.00026 0.00000 -0.01888 -0.04226 1.82174 A20 1.86367 -0.00028 0.00000 -0.01615 -0.03737 1.82630 A21 2.06922 0.00000 0.00000 -0.00357 -0.00306 2.06616 A22 2.09099 0.00002 0.00000 0.00044 0.00009 2.09108 A23 2.09691 -0.00003 0.00000 0.00122 0.00097 2.09788 A24 2.06828 0.00003 0.00000 0.00339 0.00395 2.07223 A25 2.09124 0.00000 0.00000 -0.00144 -0.00180 2.08944 A26 2.09733 -0.00004 0.00000 -0.00141 -0.00167 2.09566 A27 1.70656 -0.00003 0.00000 -0.02315 -0.02241 1.68414 A28 1.64286 -0.00005 0.00000 -0.00477 -0.00581 1.63705 A29 1.73623 -0.00002 0.00000 -0.00007 0.00021 1.73644 A30 2.10361 0.00000 0.00000 0.00890 0.00837 2.11199 A31 2.07686 0.00001 0.00000 0.00129 0.00051 2.07737 A32 2.02321 0.00003 0.00000 0.00191 0.00279 2.02600 A33 1.96894 0.00005 0.00000 0.00006 -0.00032 1.96862 A34 1.92342 0.00000 0.00000 -0.00094 -0.00083 1.92258 A35 1.88558 -0.00005 0.00000 0.00220 0.00233 1.88791 A36 1.93689 -0.00001 0.00000 0.00067 0.00092 1.93780 A37 1.90523 -0.00001 0.00000 -0.00039 -0.00042 1.90481 A38 1.83835 0.00002 0.00000 -0.00166 -0.00172 1.83663 A39 1.96893 0.00002 0.00000 -0.00028 -0.00059 1.96834 A40 1.93713 0.00000 0.00000 -0.00102 -0.00079 1.93634 A41 1.90498 0.00000 0.00000 0.00184 0.00179 1.90677 A42 1.92329 0.00000 0.00000 -0.00111 -0.00100 1.92228 A43 1.88621 -0.00003 0.00000 -0.00091 -0.00083 1.88538 A44 1.83785 0.00001 0.00000 0.00167 0.00162 1.83947 A45 1.70313 -0.00004 0.00000 0.00204 0.00277 1.70590 A46 1.63967 -0.00005 0.00000 0.01608 0.01507 1.65474 A47 1.73636 0.00001 0.00000 0.00130 0.00153 1.73789 A48 2.10546 -0.00002 0.00000 -0.00294 -0.00339 2.10206 A49 2.07732 0.00001 0.00000 -0.00268 -0.00329 2.07403 A50 2.02365 0.00004 0.00000 -0.00236 -0.00148 2.02217 D1 2.20249 0.00016 0.00000 0.34785 0.34470 2.54719 D2 -1.96557 0.00023 0.00000 0.35412 0.35648 -1.60909 D3 0.12238 0.00016 0.00000 0.35905 0.35726 0.47964 D4 -2.20548 -0.00012 0.00000 -0.32507 -0.32190 -2.52739 D5 1.96325 -0.00020 0.00000 -0.33674 -0.33920 1.62405 D6 -0.12473 -0.00013 0.00000 -0.34157 -0.33992 -0.46465 D7 0.00633 -0.00004 0.00000 -0.05196 -0.05187 -0.04555 D8 2.57298 0.00021 0.00000 0.02348 0.02173 2.59471 D9 -1.76918 0.00000 0.00000 -0.01953 -0.01951 -1.78869 D10 -2.57062 -0.00021 0.00000 -0.04592 -0.04380 -2.61442 D11 -0.00397 0.00005 0.00000 0.02952 0.02981 0.02584 D12 1.93705 -0.00017 0.00000 -0.01349 -0.01143 1.92562 D13 1.77330 -0.00004 0.00000 -0.01983 -0.01975 1.75355 D14 -1.94323 0.00021 0.00000 0.05562 0.05386 -1.88938 D15 -0.00221 -0.00001 0.00000 0.01261 0.01262 0.01040 D16 0.08029 0.00003 0.00000 0.19511 0.19242 0.27271 D17 -2.56764 -0.00008 0.00000 0.20594 0.20555 -2.36209 D18 2.06116 -0.00001 0.00000 0.19629 0.19374 2.25489 D19 0.99597 -0.00001 0.00000 -0.00627 -0.00739 0.98858 D20 -1.12689 0.00003 0.00000 -0.00680 -0.00749 -1.13438 D21 3.11180 0.00000 0.00000 -0.00818 -0.00967 3.10213 D22 -3.04289 -0.00003 0.00000 -0.00396 -0.00360 -3.04648 D23 1.11744 0.00001 0.00000 -0.00449 -0.00369 1.11374 D24 -0.92706 -0.00003 0.00000 -0.00586 -0.00587 -0.93294 D25 -1.01378 0.00002 0.00000 0.00995 0.01342 -1.00037 D26 -3.13664 0.00006 0.00000 0.00942 0.01332 -3.12333 D27 1.10204 0.00002 0.00000 0.00804 0.01114 1.11318 D28 -0.07406 -0.00011 0.00000 -0.24157 -0.23832 -0.31237 D29 2.56442 0.00010 0.00000 -0.17772 -0.17603 2.38838 D30 -2.05882 -0.00003 0.00000 -0.21117 -0.20801 -2.26683 D31 -0.99218 0.00000 0.00000 -0.01541 -0.01433 -1.00651 D32 1.13001 -0.00001 0.00000 -0.01118 -0.01045 1.11956 D33 -3.10844 0.00001 0.00000 -0.01030 -0.00884 -3.11729 D34 3.04687 0.00001 0.00000 -0.01964 -0.01981 3.02706 D35 -1.11413 0.00000 0.00000 -0.01542 -0.01593 -1.13005 D36 0.93060 0.00002 0.00000 -0.01454 -0.01432 0.91628 D37 1.01793 -0.00001 0.00000 -0.03491 -0.03871 0.97922 D38 3.14012 -0.00003 0.00000 -0.03068 -0.03483 3.10529 D39 -1.09833 -0.00001 0.00000 -0.02980 -0.03323 -1.13156 D40 0.00124 -0.00001 0.00000 -0.01210 -0.01209 -0.01085 D41 2.89881 -0.00006 0.00000 -0.00984 -0.01016 2.88865 D42 -2.89755 0.00004 0.00000 -0.00351 -0.00320 -2.90075 D43 0.00002 0.00000 0.00000 -0.00126 -0.00127 -0.00125 D44 -1.14860 0.00001 0.00000 -0.00775 -0.00685 -1.15545 D45 0.58239 -0.00008 0.00000 0.01190 0.01193 0.59432 D46 -2.98655 0.00001 0.00000 -0.00976 -0.00938 -2.99593 D47 1.74933 -0.00004 0.00000 -0.01648 -0.01590 1.73344 D48 -2.80286 -0.00013 0.00000 0.00317 0.00288 -2.79998 D49 -0.08862 -0.00004 0.00000 -0.01849 -0.01843 -0.10704 D50 1.14945 0.00002 0.00000 0.00393 0.00289 1.15234 D51 -0.58702 0.00010 0.00000 0.02184 0.02188 -0.56514 D52 2.98921 -0.00002 0.00000 -0.00995 -0.01034 2.97887 D53 -1.74724 0.00006 0.00000 0.00167 0.00097 -1.74627 D54 2.79948 0.00014 0.00000 0.01958 0.01995 2.81943 D55 0.09252 0.00002 0.00000 -0.01221 -0.01227 0.08025 D56 -1.21359 -0.00002 0.00000 -0.00402 -0.00425 -1.21785 D57 0.96199 0.00000 0.00000 -0.00382 -0.00392 0.95807 D58 2.96193 0.00000 0.00000 -0.00507 -0.00512 2.95681 D59 0.55866 -0.00009 0.00000 -0.03248 -0.03272 0.52594 D60 2.73425 -0.00007 0.00000 -0.03228 -0.03239 2.70186 D61 -1.54900 -0.00007 0.00000 -0.03354 -0.03359 -1.58259 D62 -3.00483 0.00003 0.00000 -0.00184 -0.00200 -3.00684 D63 -0.82925 0.00004 0.00000 -0.00164 -0.00167 -0.83092 D64 1.17069 0.00004 0.00000 -0.00290 -0.00287 1.16782 D65 -0.00550 0.00001 0.00000 0.03134 0.03131 0.02581 D66 2.16272 0.00002 0.00000 0.02888 0.02894 2.19166 D67 -2.10252 0.00004 0.00000 0.03141 0.03151 -2.07101 D68 -2.17371 -0.00002 0.00000 0.03202 0.03195 -2.14176 D69 -0.00549 0.00000 0.00000 0.02956 0.02957 0.02408 D70 2.01246 0.00001 0.00000 0.03209 0.03215 2.04460 D71 2.09091 -0.00002 0.00000 0.03389 0.03376 2.12466 D72 -2.02406 -0.00001 0.00000 0.03143 0.03138 -1.99268 D73 -0.00611 0.00000 0.00000 0.03396 0.03396 0.02784 D74 1.21732 -0.00001 0.00000 -0.01137 -0.01107 1.20625 D75 -0.54929 0.00008 0.00000 -0.02316 -0.02297 -0.57226 D76 3.00715 -0.00001 0.00000 -0.00206 -0.00186 3.00528 D77 -0.95848 -0.00002 0.00000 -0.00897 -0.00883 -0.96731 D78 -2.72509 0.00007 0.00000 -0.02076 -0.02073 -2.74582 D79 0.83135 -0.00002 0.00000 0.00033 0.00038 0.83173 D80 -2.95810 -0.00001 0.00000 -0.00987 -0.00977 -2.96787 D81 1.55848 0.00007 0.00000 -0.02165 -0.02167 1.53681 D82 -1.16827 -0.00001 0.00000 -0.00056 -0.00056 -1.16883 Item Value Threshold Converged? Maximum Force 0.000528 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.638557 0.001800 NO RMS Displacement 0.093660 0.001200 NO Predicted change in Energy=-4.774357D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.606358 0.011724 0.135779 2 6 0 0.715563 0.692316 -0.825607 3 6 0 0.733384 -0.690522 -0.828803 4 1 0 3.046446 0.014319 1.135326 5 1 0 0.410783 1.339763 -1.637600 6 1 0 0.413594 -1.356755 -1.617989 7 1 0 3.399367 0.007096 -0.637497 8 8 0 1.766663 -1.125949 -0.008175 9 8 0 1.766701 1.142937 -0.023395 10 6 0 -0.812801 0.700014 1.538021 11 6 0 -0.823725 -0.710639 1.538088 12 6 0 -1.137423 -1.372043 0.367227 13 6 0 -2.113316 -0.778488 -0.626385 14 6 0 -2.110282 0.780184 -0.618334 15 6 0 -1.105196 1.360131 0.357250 16 1 0 -0.357786 1.236799 2.366180 17 1 0 -0.375508 -1.252905 2.366693 18 1 0 -0.999578 -2.450990 0.316714 19 1 0 -1.911815 -1.167864 -1.633640 20 1 0 -1.931442 1.177664 -1.626508 21 1 0 -0.965820 2.439251 0.310397 22 1 0 -3.107634 1.142828 -0.334593 23 1 0 -3.120678 -1.138138 -0.373981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.227684 0.000000 3 C 2.220720 1.382957 0.000000 4 H 1.092144 3.120570 3.115262 0.000000 5 H 3.119152 1.082318 2.209137 4.048783 0.000000 6 H 3.123564 2.217599 1.081179 4.048765 2.696591 7 H 1.107629 2.776278 2.762378 1.807625 3.421673 8 O 1.421305 2.253684 1.389493 2.060497 3.251642 9 O 1.417745 1.396959 2.253441 2.062562 2.117289 10 C 3.759078 2.814728 3.150577 3.940321 3.462803 11 C 3.775413 3.150356 2.833225 3.958030 3.976575 12 C 3.998033 3.019600 2.322687 4.474006 3.710817 13 C 4.845683 3.194606 2.855243 5.509565 3.446827 14 C 4.837965 2.834798 3.208381 5.500338 2.776292 15 C 3.955109 2.271628 2.998713 4.433142 2.505601 16 H 3.906615 3.411164 3.887561 3.820767 4.078180 17 H 3.932911 3.894239 3.428864 3.851220 4.834723 18 H 4.370409 3.758587 2.722979 4.808138 4.492024 19 H 4.993612 3.319081 2.805833 5.800783 3.417992 20 H 5.005667 2.807782 3.350784 5.810376 2.347854 21 H 4.322480 2.677561 3.739057 4.760156 2.626519 22 H 5.843830 3.880836 4.284722 6.427045 3.757109 23 H 5.863529 4.274491 3.906535 6.452875 4.495325 6 7 8 9 10 6 H 0.000000 7 H 3.425827 0.000000 8 O 2.115554 2.084600 0.000000 9 O 3.259155 2.081552 2.268936 0.000000 10 C 3.961660 4.791177 3.518309 3.047627 0.000000 11 C 3.450978 4.804458 3.045245 3.547432 1.410696 12 C 2.519319 4.847056 2.938571 3.861559 2.401991 13 C 2.775418 5.568387 3.944255 4.371498 2.926083 14 C 3.454818 5.563656 4.363065 3.939103 2.517886 15 C 3.686430 4.807424 3.815980 2.905143 1.384005 16 H 4.816135 4.964922 3.966538 3.198800 1.086749 17 H 4.063393 4.986225 3.200783 4.005201 2.166060 18 H 2.633911 5.128687 3.084377 4.547998 3.384569 19 H 2.333121 5.530053 4.021828 4.632944 3.841385 20 H 3.452904 5.546702 4.647754 4.030811 3.390244 21 H 4.475614 5.086132 4.503176 3.042781 2.134343 22 H 4.504894 6.612315 5.386341 4.884259 2.994834 23 H 3.753189 6.625103 4.901027 5.404876 3.515801 11 12 13 14 15 11 C 0.000000 12 C 1.380861 0.000000 13 C 2.520434 1.513915 0.000000 14 C 2.920263 2.559270 1.558696 0.000000 15 C 2.400353 2.732382 2.560768 1.516014 0.000000 16 H 2.166876 3.377825 4.012319 3.490997 2.147005 17 H 1.086985 2.143029 3.493359 4.006654 3.376132 18 H 2.133425 1.088890 2.219709 3.542381 3.812800 19 H 3.384207 2.155190 1.098535 2.205703 3.317384 20 H 3.848037 3.332634 2.204508 1.098357 2.156681 21 H 3.383670 3.815578 3.542337 2.219198 1.089092 22 H 3.486907 3.270911 2.182949 1.098513 2.129700 23 H 3.019066 2.130118 1.099015 2.181873 3.292144 16 17 18 19 20 16 H 0.000000 17 H 2.489768 0.000000 18 H 4.267552 2.455053 0.000000 19 H 4.918940 4.286040 2.506486 0.000000 20 H 4.292021 4.926890 4.220381 2.345620 0.000000 21 H 2.458014 4.267181 4.890362 4.205409 2.505121 22 H 3.855472 4.527803 4.217064 2.908058 1.747479 23 H 4.558770 3.880776 2.588379 1.746131 2.888952 21 22 23 21 H 0.000000 22 H 2.585361 0.000000 23 H 4.231962 2.281344 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.622397 -0.009250 0.139032 2 6 0 0.758578 0.699121 -0.854428 3 6 0 0.767048 -0.683607 -0.878081 4 1 0 3.039705 -0.024724 1.148187 5 1 0 0.476715 1.360781 -1.663236 6 1 0 0.460713 -1.335681 -1.684249 7 1 0 3.432695 -0.008006 -0.616122 8 8 0 1.778455 -1.138613 -0.040992 9 8 0 1.794293 1.130188 -0.021978 10 6 0 -0.822924 0.682465 1.473933 11 6 0 -0.843455 -0.727918 1.452472 12 6 0 -1.135009 -1.369509 0.264982 13 6 0 -2.084044 -0.754224 -0.741345 14 6 0 -2.070577 0.804092 -0.709715 15 6 0 -1.083955 1.362209 0.296953 16 1 0 -0.383168 1.203560 2.320159 17 1 0 -0.417855 -1.285685 2.282712 18 1 0 -1.003407 -2.448541 0.201323 19 1 0 -1.862403 -1.129951 -1.749554 20 1 0 -1.866209 1.215289 -1.707483 21 1 0 -0.936203 2.440883 0.269545 22 1 0 -3.071616 1.169584 -0.443129 23 1 0 -3.099300 -1.110389 -0.517208 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9677524 0.9967041 0.9246150 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 649.5344846381 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_B3LYP_631Gd_nopteigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.008789 0.000710 0.003513 Ang= -1.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490079831 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001500360 -0.000664145 0.002688961 2 6 -0.000275312 0.001513140 -0.001100614 3 6 -0.004161286 -0.001398957 -0.000045284 4 1 -0.000638462 0.000282435 0.000530945 5 1 -0.000183480 0.000094392 0.000137584 6 1 0.000194257 0.000072039 -0.000259256 7 1 -0.002027846 -0.000218058 0.000154554 8 8 0.005596860 -0.001411262 -0.001274647 9 8 0.002607688 0.001833340 -0.001076684 10 6 -0.000079661 0.000260060 -0.000241148 11 6 -0.000303547 0.000056355 0.000910032 12 6 0.000563040 -0.000433799 -0.000799391 13 6 -0.000281082 0.000465032 -0.000004888 14 6 0.000620955 -0.000332740 -0.000028803 15 6 -0.000423861 0.000016791 0.000309326 16 1 0.000197774 -0.000021738 -0.000053314 17 1 0.000059199 0.000000840 -0.000021743 18 1 -0.000322531 -0.000037382 0.000046989 19 1 0.000064304 0.000116549 0.000101918 20 1 -0.000005846 -0.000105799 0.000058552 21 1 0.000108586 -0.000061291 -0.000187655 22 1 0.000045183 -0.000025060 0.000106454 23 1 0.000145430 -0.000000743 0.000048112 ------------------------------------------------------------------- Cartesian Forces: Max 0.005596860 RMS 0.001127482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002912848 RMS 0.000511765 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00025 0.00175 0.00265 0.00416 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02369 0.02529 0.02832 0.03217 0.03486 Eigenvalues --- 0.03606 0.04080 0.04362 0.04640 0.05188 Eigenvalues --- 0.05188 0.05472 0.07198 0.07204 0.07503 Eigenvalues --- 0.07548 0.07930 0.08523 0.09185 0.09372 Eigenvalues --- 0.09511 0.09996 0.10655 0.10956 0.11802 Eigenvalues --- 0.11869 0.12557 0.14558 0.18553 0.18961 Eigenvalues --- 0.22738 0.25278 0.25517 0.25887 0.28466 Eigenvalues --- 0.28655 0.29879 0.30408 0.31508 0.31806 Eigenvalues --- 0.31909 0.32729 0.33951 0.35264 0.35271 Eigenvalues --- 0.35971 0.36062 0.36958 0.38792 0.39046 Eigenvalues --- 0.41452 0.41517 0.43832 Eigenvectors required to have negative eigenvalues: R8 R11 D10 D8 D17 1 -0.56327 -0.56043 0.17541 -0.17439 0.15623 D29 R5 D51 D45 D75 1 -0.15405 0.12360 -0.11774 0.11772 -0.11205 RFO step: Lambda0=8.149639620D-06 Lambda=-1.34538451D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05134160 RMS(Int)= 0.00315002 Iteration 2 RMS(Cart)= 0.00383533 RMS(Int)= 0.00102989 Iteration 3 RMS(Cart)= 0.00000491 RMS(Int)= 0.00102988 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00102988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06385 0.00023 0.00000 0.00323 0.00323 2.06709 R2 2.09312 -0.00156 0.00000 -0.00685 -0.00685 2.08626 R3 2.68588 -0.00092 0.00000 -0.00140 -0.00175 2.68412 R4 2.67915 0.00004 0.00000 0.00659 0.00661 2.68576 R5 2.61341 0.00184 0.00000 0.00123 0.00111 2.61452 R6 2.04528 0.00001 0.00000 -0.00170 -0.00170 2.04358 R7 2.63987 0.00124 0.00000 -0.00686 -0.00655 2.63332 R8 4.29275 -0.00025 0.00000 0.05436 0.05430 4.34706 R9 2.04313 0.00009 0.00000 0.00023 0.00023 2.04336 R10 2.62576 0.00291 0.00000 0.00842 0.00824 2.63400 R11 4.38924 -0.00021 0.00000 -0.03156 -0.03170 4.35754 R12 2.66583 0.00045 0.00000 0.00227 0.00198 2.66781 R13 2.61539 0.00001 0.00000 -0.00223 -0.00238 2.61301 R14 2.05366 0.00003 0.00000 0.00065 0.00065 2.05431 R15 2.60945 0.00080 0.00000 0.00378 0.00366 2.61311 R16 2.05410 0.00001 0.00000 0.00020 0.00020 2.05431 R17 2.86088 -0.00001 0.00000 0.00101 0.00123 2.86212 R18 2.05770 -0.00001 0.00000 0.00005 0.00005 2.05775 R19 2.94551 -0.00020 0.00000 -0.00290 -0.00229 2.94322 R20 2.07593 -0.00012 0.00000 -0.00034 -0.00034 2.07559 R21 2.07684 -0.00012 0.00000 -0.00059 -0.00059 2.07625 R22 2.86485 -0.00031 0.00000 -0.00299 -0.00273 2.86212 R23 2.07559 -0.00009 0.00000 -0.00025 -0.00025 2.07534 R24 2.07589 -0.00002 0.00000 0.00045 0.00045 2.07634 R25 2.05808 -0.00004 0.00000 -0.00039 -0.00039 2.05770 A1 1.92885 0.00108 0.00000 0.00255 0.00242 1.93128 A2 1.90992 -0.00002 0.00000 0.00361 0.00501 1.91493 A3 1.91719 -0.00032 0.00000 -0.00542 -0.00407 1.91312 A4 1.92722 -0.00155 0.00000 -0.01418 -0.01280 1.91442 A5 1.92727 -0.00134 0.00000 -0.01316 -0.01181 1.91546 A6 1.85189 0.00217 0.00000 0.02748 0.02186 1.87375 A7 2.21436 -0.00014 0.00000 0.00557 0.00583 2.22019 A8 1.89038 0.00017 0.00000 0.01367 0.01192 1.90230 A9 1.88125 -0.00019 0.00000 -0.01221 -0.01223 1.86901 A10 2.03728 0.00000 0.00000 -0.00719 -0.00641 2.03088 A11 1.55988 0.00020 0.00000 -0.01228 -0.01243 1.54745 A12 1.78161 -0.00009 0.00000 0.00284 0.00420 1.78581 A13 2.23196 -0.00023 0.00000 -0.01019 -0.01010 2.22186 A14 1.89818 -0.00031 0.00000 0.00543 0.00321 1.90139 A15 1.85649 -0.00002 0.00000 0.01075 0.01089 1.86738 A16 2.04648 0.00020 0.00000 -0.01623 -0.01548 2.03099 A17 1.52761 0.00033 0.00000 0.01598 0.01596 1.54356 A18 1.77511 0.00044 0.00000 0.01443 0.01540 1.79051 A19 1.82174 -0.00064 0.00000 0.03550 0.02800 1.84973 A20 1.82630 -0.00054 0.00000 0.02917 0.02273 1.84902 A21 2.06616 0.00015 0.00000 0.00245 0.00260 2.06876 A22 2.09108 -0.00008 0.00000 -0.00087 -0.00098 2.09010 A23 2.09788 -0.00007 0.00000 -0.00088 -0.00096 2.09692 A24 2.07223 -0.00014 0.00000 -0.00310 -0.00291 2.06932 A25 2.08944 0.00008 0.00000 0.00095 0.00082 2.09026 A26 2.09566 0.00004 0.00000 0.00071 0.00062 2.09628 A27 1.68414 0.00013 0.00000 0.01341 0.01365 1.69779 A28 1.63705 -0.00011 0.00000 0.00332 0.00299 1.64004 A29 1.73644 0.00008 0.00000 0.00068 0.00076 1.73721 A30 2.11199 -0.00029 0.00000 -0.00445 -0.00461 2.10738 A31 2.07737 0.00012 0.00000 0.00053 0.00025 2.07761 A32 2.02600 0.00013 0.00000 -0.00306 -0.00278 2.02321 A33 1.96862 0.00012 0.00000 0.00080 0.00069 1.96931 A34 1.92258 -0.00004 0.00000 -0.00043 -0.00040 1.92219 A35 1.88791 -0.00009 0.00000 -0.00134 -0.00130 1.88660 A36 1.93780 -0.00005 0.00000 -0.00106 -0.00098 1.93682 A37 1.90481 -0.00002 0.00000 0.00081 0.00080 1.90562 A38 1.83663 0.00006 0.00000 0.00125 0.00123 1.83786 A39 1.96834 0.00033 0.00000 0.00129 0.00122 1.96956 A40 1.93634 -0.00012 0.00000 0.00009 0.00015 1.93649 A41 1.90677 -0.00012 0.00000 -0.00137 -0.00140 1.90537 A42 1.92228 -0.00004 0.00000 0.00134 0.00135 1.92364 A43 1.88538 -0.00017 0.00000 -0.00077 -0.00075 1.88463 A44 1.83947 0.00009 0.00000 -0.00078 -0.00079 1.83868 A45 1.70590 0.00019 0.00000 -0.00551 -0.00525 1.70065 A46 1.65474 -0.00011 0.00000 -0.00854 -0.00885 1.64589 A47 1.73789 -0.00018 0.00000 -0.00301 -0.00294 1.73494 A48 2.10206 -0.00016 0.00000 0.00243 0.00226 2.10432 A49 2.07403 0.00009 0.00000 0.00360 0.00338 2.07741 A50 2.02217 0.00010 0.00000 0.00136 0.00160 2.02378 D1 2.54719 -0.00050 0.00000 -0.18416 -0.18497 2.36222 D2 -1.60909 -0.00017 0.00000 -0.18777 -0.18695 -1.79604 D3 0.47964 -0.00132 0.00000 -0.19496 -0.19529 0.28435 D4 -2.52739 -0.00007 0.00000 0.16302 0.16391 -2.36347 D5 1.62405 -0.00033 0.00000 0.17212 0.17124 1.79529 D6 -0.46465 0.00096 0.00000 0.17998 0.18021 -0.28444 D7 -0.04555 0.00030 0.00000 0.04359 0.04366 -0.00189 D8 2.59471 -0.00039 0.00000 -0.00611 -0.00645 2.58826 D9 -1.78869 -0.00002 0.00000 0.01757 0.01768 -1.77101 D10 -2.61442 0.00024 0.00000 0.02338 0.02398 -2.59044 D11 0.02584 -0.00045 0.00000 -0.02632 -0.02613 -0.00029 D12 1.92562 -0.00009 0.00000 -0.00264 -0.00200 1.92362 D13 1.75355 0.00034 0.00000 0.01953 0.01949 1.77304 D14 -1.88938 -0.00034 0.00000 -0.03017 -0.03062 -1.92000 D15 0.01040 0.00002 0.00000 -0.00649 -0.00649 0.00392 D16 0.27271 -0.00081 0.00000 -0.09538 -0.09590 0.17681 D17 -2.36209 -0.00081 0.00000 -0.11711 -0.11690 -2.47899 D18 2.25489 -0.00100 0.00000 -0.10259 -0.10315 2.15175 D19 0.98858 0.00001 0.00000 0.00467 0.00432 0.99290 D20 -1.13438 0.00016 0.00000 0.00499 0.00475 -1.12963 D21 3.10213 0.00011 0.00000 0.00613 0.00565 3.10778 D22 -3.04648 -0.00011 0.00000 0.00275 0.00292 -3.04356 D23 1.11374 0.00004 0.00000 0.00307 0.00335 1.11709 D24 -0.93294 -0.00001 0.00000 0.00420 0.00425 -0.92869 D25 -1.00037 -0.00007 0.00000 -0.00725 -0.00618 -1.00655 D26 -3.12333 0.00008 0.00000 -0.00693 -0.00575 -3.12908 D27 1.11318 0.00003 0.00000 -0.00580 -0.00486 1.10833 D28 -0.31237 0.00143 0.00000 0.13503 0.13588 -0.17649 D29 2.38838 0.00070 0.00000 0.09245 0.09293 2.48132 D30 -2.26683 0.00136 0.00000 0.11459 0.11540 -2.15143 D31 -1.00651 0.00010 0.00000 0.00680 0.00715 -0.99935 D32 1.11956 -0.00020 0.00000 0.00485 0.00511 1.12468 D33 -3.11729 -0.00008 0.00000 0.00255 0.00305 -3.11424 D34 3.02706 0.00023 0.00000 0.01016 0.01006 3.03712 D35 -1.13005 -0.00006 0.00000 0.00821 0.00802 -1.12203 D36 0.91628 0.00006 0.00000 0.00592 0.00596 0.92224 D37 0.97922 -0.00007 0.00000 0.02255 0.02129 1.00051 D38 3.10529 -0.00036 0.00000 0.02060 0.01925 3.12455 D39 -1.13156 -0.00024 0.00000 0.01830 0.01719 -1.11437 D40 -0.01085 0.00011 0.00000 0.01212 0.01212 0.00127 D41 2.88865 0.00005 0.00000 0.00563 0.00553 2.89418 D42 -2.90075 0.00007 0.00000 0.00919 0.00928 -2.89147 D43 -0.00125 0.00001 0.00000 0.00270 0.00269 0.00144 D44 -1.15545 -0.00012 0.00000 0.00153 0.00180 -1.15365 D45 0.59432 -0.00018 0.00000 -0.01142 -0.01141 0.58290 D46 -2.99593 -0.00006 0.00000 0.00737 0.00750 -2.98844 D47 1.73344 -0.00009 0.00000 0.00448 0.00465 1.73808 D48 -2.79998 -0.00014 0.00000 -0.00847 -0.00857 -2.80855 D49 -0.10704 -0.00003 0.00000 0.01032 0.01034 -0.09670 D50 1.15234 -0.00009 0.00000 -0.00157 -0.00190 1.15044 D51 -0.56514 0.00002 0.00000 -0.01297 -0.01296 -0.57810 D52 2.97887 0.00011 0.00000 0.00746 0.00735 2.98621 D53 -1.74627 -0.00004 0.00000 0.00492 0.00469 -1.74159 D54 2.81943 0.00007 0.00000 -0.00649 -0.00638 2.81305 D55 0.08025 0.00016 0.00000 0.01395 0.01393 0.09419 D56 -1.21785 -0.00003 0.00000 -0.00290 -0.00298 -1.22082 D57 0.95807 -0.00003 0.00000 -0.00402 -0.00406 0.95401 D58 2.95681 -0.00002 0.00000 -0.00351 -0.00353 2.95328 D59 0.52594 0.00000 0.00000 0.01422 0.01414 0.54008 D60 2.70186 0.00000 0.00000 0.01310 0.01306 2.71492 D61 -1.58259 0.00001 0.00000 0.01361 0.01359 -1.56899 D62 -3.00684 -0.00009 0.00000 -0.00484 -0.00488 -3.01172 D63 -0.83092 -0.00009 0.00000 -0.00596 -0.00596 -0.83688 D64 1.16782 -0.00008 0.00000 -0.00545 -0.00543 1.16239 D65 0.02581 -0.00005 0.00000 -0.01301 -0.01301 0.01280 D66 2.19166 0.00006 0.00000 -0.01022 -0.01020 2.18146 D67 -2.07101 0.00003 0.00000 -0.01193 -0.01189 -2.08290 D68 -2.14176 -0.00006 0.00000 -0.01223 -0.01225 -2.15402 D69 0.02408 0.00005 0.00000 -0.00944 -0.00944 0.01464 D70 2.04460 0.00002 0.00000 -0.01115 -0.01113 2.03347 D71 2.12466 -0.00010 0.00000 -0.01362 -0.01366 2.11100 D72 -1.99268 0.00001 0.00000 -0.01083 -0.01085 -2.00352 D73 0.02784 -0.00001 0.00000 -0.01254 -0.01254 0.01530 D74 1.20625 0.00019 0.00000 0.00085 0.00096 1.20721 D75 -0.57226 0.00007 0.00000 0.01211 0.01216 -0.56010 D76 3.00528 -0.00005 0.00000 -0.00669 -0.00662 2.99866 D77 -0.96731 0.00013 0.00000 -0.00123 -0.00118 -0.96849 D78 -2.74582 0.00001 0.00000 0.01003 0.01003 -2.73579 D79 0.83173 -0.00011 0.00000 -0.00877 -0.00876 0.82296 D80 -2.96787 0.00013 0.00000 -0.00058 -0.00053 -2.96840 D81 1.53681 0.00001 0.00000 0.01068 0.01067 1.54748 D82 -1.16883 -0.00010 0.00000 -0.00812 -0.00812 -1.17695 Item Value Threshold Converged? Maximum Force 0.002913 0.000450 NO RMS Force 0.000512 0.000300 NO Maximum Displacement 0.335548 0.001800 NO RMS Displacement 0.051079 0.001200 NO Predicted change in Energy=-8.606244D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.579317 0.002088 0.175573 2 6 0 0.715843 0.689777 -0.875236 3 6 0 0.717253 -0.693762 -0.872770 4 1 0 2.868882 0.005445 1.230400 5 1 0 0.386140 1.341954 -1.672370 6 1 0 0.387836 -1.350816 -1.665851 7 1 0 3.472426 0.001322 -0.473409 8 8 0 1.786501 -1.143744 -0.100077 9 8 0 1.783330 1.145774 -0.104287 10 6 0 -0.782693 0.705103 1.529251 11 6 0 -0.787300 -0.706635 1.529981 12 6 0 -1.111773 -1.367338 0.359378 13 6 0 -2.114454 -0.777255 -0.610336 14 6 0 -2.117248 0.780213 -0.603678 15 6 0 -1.104422 1.366006 0.358062 16 1 0 -0.313029 1.243500 2.348591 17 1 0 -0.322381 -1.247378 2.350480 18 1 0 -0.977100 -2.446615 0.306839 19 1 0 -1.935703 -1.165724 -1.622032 20 1 0 -1.954716 1.177554 -1.614518 21 1 0 -0.964833 2.444582 0.304577 22 1 0 -3.112921 1.137955 -0.307180 23 1 0 -3.113099 -1.141272 -0.332219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.247143 0.000000 3 C 2.247334 1.383542 0.000000 4 H 1.093855 3.088299 3.088967 0.000000 5 H 3.165464 1.081416 2.212044 4.046769 0.000000 6 H 3.166035 2.212844 1.081301 4.047629 2.692778 7 H 1.104002 2.869527 2.869426 1.807553 3.572109 8 O 1.420377 2.260306 1.393854 2.064546 3.257578 9 O 1.421244 1.393494 2.260747 2.064016 2.109387 10 C 3.691854 2.833267 3.158538 3.729991 3.467294 11 C 3.697407 3.161404 2.834970 3.736907 3.978534 12 C 3.941226 3.015987 2.305912 4.299864 3.702973 13 C 4.822501 3.198896 2.845067 5.369782 3.445567 14 C 4.823944 2.847513 3.206152 5.368948 2.779318 15 C 3.932367 2.300364 3.012655 4.289434 2.518930 16 H 3.824759 3.429030 3.897644 3.592727 4.082482 17 H 3.835523 3.903296 3.431715 3.606703 4.836317 18 H 4.319894 3.755039 2.708284 4.653724 4.486530 19 H 4.998057 3.321337 2.796840 5.708944 3.417884 20 H 5.014340 2.813601 3.345360 5.721407 2.347335 21 H 4.306208 2.701106 3.750302 4.637231 2.636140 22 H 5.824501 3.896535 4.283142 6.279227 3.761487 23 H 5.828269 4.278832 3.894105 6.288150 4.495230 6 7 8 9 10 6 H 0.000000 7 H 3.572798 0.000000 8 O 2.109690 2.071930 0.000000 9 O 3.258657 2.073419 2.289524 0.000000 10 C 3.975627 4.755206 3.560014 3.073615 0.000000 11 C 3.465437 4.760256 3.077760 3.565163 1.411745 12 C 2.520050 4.856093 2.942973 3.861650 2.402480 13 C 2.775705 5.642530 3.951219 4.375711 2.923834 14 C 3.456145 5.645183 4.381151 3.949372 2.517155 15 C 3.701915 4.847808 3.855668 2.932811 1.382746 16 H 4.830882 4.882249 4.012847 3.228139 1.087094 17 H 4.079953 4.892255 3.234711 4.023316 2.167599 18 H 2.637297 5.138041 3.082296 4.549094 3.386061 19 H 2.331311 5.650591 4.021397 4.634412 3.841875 20 H 3.447149 5.669173 4.656036 4.031724 3.388234 21 H 4.485236 5.124846 4.539788 3.066998 2.135132 22 H 4.505026 6.684785 5.408639 4.900459 2.998300 23 H 3.752203 6.685401 4.905097 5.409025 3.507843 11 12 13 14 15 11 C 0.000000 12 C 1.382796 0.000000 13 C 2.519381 1.514566 0.000000 14 C 2.920956 2.559382 1.557485 0.000000 15 C 2.402041 2.733355 2.559595 1.514568 0.000000 16 H 2.167505 3.378082 4.010465 3.490807 2.145581 17 H 1.087093 2.145231 3.492702 4.007458 3.378031 18 H 2.135330 1.088915 2.218455 3.541384 3.815091 19 H 3.385968 2.155341 1.098357 2.203786 3.319858 20 H 3.847194 3.329158 2.203447 1.098223 2.156290 21 H 3.385750 3.815145 3.541035 2.218809 1.088885 22 H 3.490872 3.274963 2.181025 1.098751 2.128056 23 H 3.010986 2.129487 1.098704 2.181172 3.285988 16 17 18 19 20 16 H 0.000000 17 H 2.490896 0.000000 18 H 4.269273 2.458311 0.000000 19 H 4.919682 4.288394 2.506022 0.000000 20 H 4.290189 4.926055 4.216865 2.343367 0.000000 21 H 2.458748 4.269547 4.891213 4.205796 2.503628 22 H 3.860525 4.532116 4.217569 2.902001 1.747037 23 H 4.551293 3.872497 2.583564 1.746562 2.891902 21 22 23 21 H 0.000000 22 H 2.587625 0.000000 23 H 4.228345 2.279364 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.586892 0.000253 0.214570 2 6 0 0.756111 0.690284 -0.890757 3 6 0 0.756635 -0.693258 -0.889837 4 1 0 2.844755 0.002239 1.277595 5 1 0 0.450799 1.343565 -1.696654 6 1 0 0.450720 -1.349210 -1.693176 7 1 0 3.499026 -0.000334 -0.407388 8 8 0 1.802011 -1.144775 -0.086002 9 8 0 1.800310 1.144748 -0.087677 10 6 0 -0.813718 0.703824 1.467814 11 6 0 -0.819173 -0.707910 1.466786 12 6 0 -1.108848 -1.367090 0.286237 13 6 0 -2.081707 -0.775290 -0.712377 14 6 0 -2.083786 0.782171 -0.704019 15 6 0 -1.099858 1.366249 0.288278 16 1 0 -0.368476 1.241004 2.301462 17 1 0 -0.379340 -1.249868 2.300212 18 1 0 -0.973296 -2.446390 0.236515 19 1 0 -1.872980 -1.162727 -1.718714 20 1 0 -1.890836 1.180552 -1.709084 21 1 0 -0.958099 2.444798 0.240233 22 1 0 -3.087678 1.140195 -0.437047 23 1 0 -3.088443 -1.139001 -0.464694 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9515497 0.9975158 0.9262657 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 648.8482316026 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_B3LYP_631Gd_nopteigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.006910 -0.001194 -0.002706 Ang= 0.86 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490575960 A.U. after 12 cycles NFock= 12 Conv=0.74D-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 -0.000184977 0.000339303 -0.001017129 2 6 0.000460684 -0.000297407 0.000192218 3 6 0.001090092 0.000319879 0.000331165 4 1 -0.000146953 -0.000089094 -0.000110040 5 1 -0.000084886 -0.000000959 0.000057784 6 1 -0.000021704 0.000009495 0.000023736 7 1 0.000487712 0.000088578 0.000221582 8 8 -0.001235605 -0.000053253 0.000158958 9 8 -0.000500225 -0.000345917 0.000126122 10 6 0.000107649 -0.000079358 -0.000013151 11 6 -0.000009387 0.000020757 -0.000215787 12 6 0.000095573 0.000116781 0.000127199 13 6 0.000013553 -0.000068525 0.000003974 14 6 -0.000056671 0.000048781 -0.000000375 15 6 -0.000048109 -0.000023514 0.000090819 16 1 -0.000006365 -0.000006755 0.000004056 17 1 -0.000008000 0.000003590 0.000014460 18 1 0.000033320 -0.000000385 0.000049272 19 1 -0.000029161 -0.000012579 -0.000016571 20 1 0.000034415 0.000018682 -0.000014248 21 1 0.000021628 0.000009924 0.000027194 22 1 -0.000005271 0.000008483 -0.000054838 23 1 -0.000007315 -0.000006508 0.000013600 ------------------------------------------------------------------- Cartesian Forces: Max 0.001235605 RMS 0.000278398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000967087 RMS 0.000134571 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00025 0.00186 0.00356 0.00443 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02302 Eigenvalues --- 0.02374 0.02529 0.02833 0.03217 0.03492 Eigenvalues --- 0.03607 0.04080 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05474 0.07200 0.07205 0.07503 Eigenvalues --- 0.07549 0.07940 0.08524 0.09193 0.09446 Eigenvalues --- 0.09532 0.10091 0.10657 0.10963 0.11803 Eigenvalues --- 0.11867 0.12634 0.14564 0.18602 0.18982 Eigenvalues --- 0.23144 0.25512 0.25793 0.25890 0.28656 Eigenvalues --- 0.29200 0.29885 0.30411 0.31511 0.31910 Eigenvalues --- 0.31974 0.32739 0.33961 0.35268 0.35272 Eigenvalues --- 0.35972 0.36064 0.37269 0.38794 0.39084 Eigenvalues --- 0.41524 0.41598 0.43836 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 0.56355 0.56016 0.17475 -0.17430 -0.15677 D29 R5 D45 D51 D75 1 0.15567 -0.12393 -0.11797 0.11729 0.11241 RFO step: Lambda0=4.951663167D-07 Lambda=-2.09278857D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00856587 RMS(Int)= 0.00004931 Iteration 2 RMS(Cart)= 0.00005960 RMS(Int)= 0.00001555 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06709 -0.00015 0.00000 -0.00048 -0.00048 2.06660 R2 2.08626 0.00027 0.00000 0.00095 0.00095 2.08721 R3 2.68412 0.00010 0.00000 0.00007 0.00007 2.68420 R4 2.68576 -0.00033 0.00000 -0.00080 -0.00080 2.68496 R5 2.61452 -0.00031 0.00000 -0.00035 -0.00036 2.61415 R6 2.04358 -0.00002 0.00000 -0.00034 -0.00034 2.04324 R7 2.63332 -0.00063 0.00000 -0.00344 -0.00344 2.62988 R8 4.34706 -0.00002 0.00000 0.01357 0.01357 4.36062 R9 2.04336 -0.00002 0.00000 0.00043 0.00043 2.04379 R10 2.63400 -0.00097 0.00000 -0.00079 -0.00079 2.63321 R11 4.35754 -0.00005 0.00000 -0.01993 -0.01993 4.33761 R12 2.66781 -0.00011 0.00000 -0.00060 -0.00059 2.66722 R13 2.61301 -0.00003 0.00000 -0.00060 -0.00060 2.61241 R14 2.05431 0.00000 0.00000 0.00003 0.00003 2.05434 R15 2.61311 -0.00018 0.00000 0.00064 0.00065 2.61375 R16 2.05431 0.00001 0.00000 -0.00004 -0.00004 2.05427 R17 2.86212 0.00001 0.00000 0.00072 0.00072 2.86283 R18 2.05775 0.00000 0.00000 0.00005 0.00005 2.05780 R19 2.94322 0.00001 0.00000 0.00033 0.00032 2.94354 R20 2.07559 0.00001 0.00000 -0.00017 -0.00017 2.07543 R21 2.07625 0.00001 0.00000 -0.00005 -0.00005 2.07619 R22 2.86212 0.00002 0.00000 -0.00041 -0.00041 2.86170 R23 2.07534 0.00002 0.00000 0.00032 0.00032 2.07566 R24 2.07634 -0.00001 0.00000 0.00005 0.00005 2.07639 R25 2.05770 0.00001 0.00000 0.00005 0.00005 2.05774 A1 1.93128 -0.00018 0.00000 -0.00173 -0.00173 1.92955 A2 1.91493 -0.00027 0.00000 -0.00213 -0.00213 1.91279 A3 1.91312 -0.00014 0.00000 -0.00179 -0.00179 1.91133 A4 1.91442 0.00038 0.00000 0.00367 0.00367 1.91810 A5 1.91546 0.00024 0.00000 0.00270 0.00270 1.91816 A6 1.87375 -0.00003 0.00000 -0.00068 -0.00070 1.87305 A7 2.22019 0.00002 0.00000 0.00308 0.00304 2.22323 A8 1.90230 0.00004 0.00000 0.00032 0.00030 1.90260 A9 1.86901 0.00004 0.00000 -0.00362 -0.00364 1.86537 A10 2.03088 0.00000 0.00000 0.00244 0.00243 2.03330 A11 1.54745 -0.00001 0.00000 -0.00654 -0.00652 1.54093 A12 1.78581 -0.00017 0.00000 -0.00003 -0.00001 1.78580 A13 2.22186 -0.00002 0.00000 -0.00343 -0.00346 2.21840 A14 1.90139 0.00020 0.00000 -0.00030 -0.00030 1.90109 A15 1.86738 -0.00001 0.00000 0.00392 0.00389 1.87127 A16 2.03099 -0.00007 0.00000 -0.00011 -0.00011 2.03089 A17 1.54356 0.00002 0.00000 0.00615 0.00618 1.54974 A18 1.79051 -0.00026 0.00000 -0.00378 -0.00376 1.78675 A19 1.84973 -0.00019 0.00000 -0.00162 -0.00164 1.84809 A20 1.84902 -0.00012 0.00000 -0.00133 -0.00136 1.84766 A21 2.06876 -0.00003 0.00000 0.00097 0.00095 2.06972 A22 2.09010 0.00000 0.00000 -0.00002 -0.00002 2.09009 A23 2.09692 0.00002 0.00000 -0.00057 -0.00057 2.09636 A24 2.06932 0.00003 0.00000 -0.00120 -0.00121 2.06811 A25 2.09026 -0.00002 0.00000 0.00024 0.00024 2.09050 A26 2.09628 -0.00001 0.00000 0.00087 0.00088 2.09716 A27 1.69779 -0.00005 0.00000 0.00405 0.00407 1.70186 A28 1.64004 0.00005 0.00000 0.00668 0.00668 1.64672 A29 1.73721 0.00000 0.00000 -0.00104 -0.00104 1.73617 A30 2.10738 0.00004 0.00000 -0.00327 -0.00332 2.10405 A31 2.07761 -0.00002 0.00000 -0.00088 -0.00088 2.07673 A32 2.02321 -0.00002 0.00000 0.00014 0.00014 2.02335 A33 1.96931 -0.00002 0.00000 0.00001 -0.00008 1.96924 A34 1.92219 0.00000 0.00000 0.00085 0.00088 1.92307 A35 1.88660 0.00001 0.00000 -0.00150 -0.00148 1.88513 A36 1.93682 0.00001 0.00000 -0.00035 -0.00033 1.93650 A37 1.90562 0.00001 0.00000 0.00011 0.00014 1.90575 A38 1.83786 -0.00001 0.00000 0.00090 0.00088 1.83875 A39 1.96956 -0.00006 0.00000 -0.00044 -0.00052 1.96904 A40 1.93649 0.00003 0.00000 0.00044 0.00046 1.93695 A41 1.90537 0.00002 0.00000 -0.00006 -0.00004 1.90533 A42 1.92364 0.00001 0.00000 -0.00108 -0.00106 1.92258 A43 1.88463 0.00003 0.00000 0.00212 0.00215 1.88677 A44 1.83868 -0.00002 0.00000 -0.00094 -0.00095 1.83773 A45 1.70065 -0.00008 0.00000 -0.00444 -0.00443 1.69622 A46 1.64589 0.00003 0.00000 -0.00516 -0.00516 1.64072 A47 1.73494 0.00002 0.00000 0.00087 0.00087 1.73581 A48 2.10432 0.00005 0.00000 0.00351 0.00347 2.10779 A49 2.07741 -0.00002 0.00000 -0.00004 -0.00005 2.07736 A50 2.02378 -0.00002 0.00000 0.00023 0.00024 2.02401 D1 2.36222 -0.00004 0.00000 0.00457 0.00457 2.36679 D2 -1.79604 -0.00020 0.00000 0.00341 0.00341 -1.79263 D3 0.28435 0.00029 0.00000 0.00830 0.00830 0.29265 D4 -2.36347 0.00017 0.00000 -0.00864 -0.00864 -2.37211 D5 1.79529 0.00032 0.00000 -0.00707 -0.00707 1.78822 D6 -0.28444 -0.00025 0.00000 -0.01259 -0.01259 -0.29703 D7 -0.00189 -0.00001 0.00000 0.01225 0.01225 0.01036 D8 2.58826 0.00020 0.00000 0.00492 0.00493 2.59319 D9 -1.77101 -0.00002 0.00000 0.00232 0.00233 -1.76868 D10 -2.59044 -0.00013 0.00000 0.00028 0.00027 -2.59017 D11 -0.00029 0.00007 0.00000 -0.00705 -0.00705 -0.00735 D12 1.92362 -0.00015 0.00000 -0.00965 -0.00965 1.91397 D13 1.77304 0.00002 0.00000 0.00190 0.00188 1.77492 D14 -1.92000 0.00023 0.00000 -0.00543 -0.00544 -1.92544 D15 0.00392 0.00001 0.00000 -0.00804 -0.00804 -0.00412 D16 0.17681 0.00013 0.00000 0.01206 0.01206 0.18887 D17 -2.47899 0.00002 0.00000 0.00123 0.00123 -2.47776 D18 2.15175 0.00012 0.00000 0.00810 0.00808 2.15983 D19 0.99290 0.00000 0.00000 0.00697 0.00696 0.99986 D20 -1.12963 -0.00005 0.00000 0.00516 0.00515 -1.12447 D21 3.10778 -0.00003 0.00000 0.00593 0.00592 3.11370 D22 -3.04356 0.00003 0.00000 0.00702 0.00702 -3.03654 D23 1.11709 -0.00002 0.00000 0.00521 0.00522 1.12231 D24 -0.92869 0.00000 0.00000 0.00598 0.00599 -0.92270 D25 -1.00655 0.00001 0.00000 0.00800 0.00801 -0.99854 D26 -3.12908 -0.00004 0.00000 0.00619 0.00620 -3.12287 D27 1.10833 -0.00002 0.00000 0.00697 0.00697 1.11530 D28 -0.17649 -0.00022 0.00000 -0.00086 -0.00086 -0.17735 D29 2.48132 -0.00003 0.00000 -0.00847 -0.00849 2.47283 D30 -2.15143 -0.00016 0.00000 -0.00338 -0.00337 -2.15480 D31 -0.99935 -0.00004 0.00000 0.00660 0.00661 -0.99275 D32 1.12468 0.00001 0.00000 0.00520 0.00520 1.12988 D33 -3.11424 0.00000 0.00000 0.00667 0.00668 -3.10756 D34 3.03712 -0.00002 0.00000 0.00716 0.00714 3.04427 D35 -1.12203 0.00002 0.00000 0.00576 0.00574 -1.11629 D36 0.92224 0.00001 0.00000 0.00723 0.00721 0.92945 D37 1.00051 0.00006 0.00000 0.00612 0.00612 1.00663 D38 3.12455 0.00011 0.00000 0.00472 0.00471 3.12926 D39 -1.11437 0.00010 0.00000 0.00619 0.00619 -1.10818 D40 0.00127 0.00001 0.00000 0.00067 0.00067 0.00194 D41 2.89418 0.00002 0.00000 0.00039 0.00039 2.89457 D42 -2.89147 0.00000 0.00000 -0.00089 -0.00089 -2.89236 D43 0.00144 0.00001 0.00000 -0.00117 -0.00117 0.00027 D44 -1.15365 -0.00001 0.00000 0.00216 0.00217 -1.15148 D45 0.58290 -0.00001 0.00000 -0.00590 -0.00591 0.57699 D46 -2.98844 0.00002 0.00000 0.00386 0.00385 -2.98458 D47 1.73808 0.00000 0.00000 0.00381 0.00382 1.74191 D48 -2.80855 0.00000 0.00000 -0.00425 -0.00426 -2.81281 D49 -0.09670 0.00002 0.00000 0.00551 0.00551 -0.09119 D50 1.15044 0.00003 0.00000 0.00220 0.00219 1.15264 D51 -0.57810 0.00000 0.00000 -0.00751 -0.00749 -0.58559 D52 2.98621 -0.00001 0.00000 0.00319 0.00320 2.98941 D53 -1.74159 0.00003 0.00000 0.00257 0.00257 -1.73902 D54 2.81305 -0.00001 0.00000 -0.00713 -0.00711 2.80594 D55 0.09419 -0.00001 0.00000 0.00357 0.00357 0.09776 D56 -1.22082 0.00002 0.00000 0.01194 0.01196 -1.20887 D57 0.95401 0.00001 0.00000 0.01214 0.01215 0.96616 D58 2.95328 0.00001 0.00000 0.01283 0.01284 2.96613 D59 0.54008 0.00000 0.00000 0.02025 0.02025 0.56033 D60 2.71492 0.00000 0.00000 0.02045 0.02044 2.73535 D61 -1.56899 -0.00001 0.00000 0.02113 0.02113 -1.54786 D62 -3.01172 0.00000 0.00000 0.00966 0.00967 -3.00205 D63 -0.83688 0.00000 0.00000 0.00986 0.00986 -0.82702 D64 1.16239 -0.00001 0.00000 0.01055 0.01055 1.17295 D65 0.01280 -0.00001 0.00000 -0.02418 -0.02417 -0.01137 D66 2.18146 -0.00003 0.00000 -0.02560 -0.02561 2.15585 D67 -2.08290 -0.00002 0.00000 -0.02653 -0.02652 -2.10942 D68 -2.15402 -0.00001 0.00000 -0.02504 -0.02503 -2.17904 D69 0.01464 -0.00002 0.00000 -0.02646 -0.02646 -0.01182 D70 2.03347 -0.00002 0.00000 -0.02739 -0.02737 2.00610 D71 2.11100 0.00000 0.00000 -0.02599 -0.02599 2.08501 D72 -2.00352 -0.00002 0.00000 -0.02742 -0.02743 -2.03095 D73 0.01530 -0.00002 0.00000 -0.02834 -0.02834 -0.01304 D74 1.20721 -0.00003 0.00000 0.01111 0.01110 1.21831 D75 -0.56010 0.00003 0.00000 0.01884 0.01884 -0.54125 D76 2.99866 0.00000 0.00000 0.00947 0.00946 3.00812 D77 -0.96849 -0.00003 0.00000 0.01169 0.01169 -0.95680 D78 -2.73579 0.00003 0.00000 0.01942 0.01944 -2.71636 D79 0.82296 0.00001 0.00000 0.01005 0.01005 0.83302 D80 -2.96840 -0.00003 0.00000 0.01220 0.01219 -2.95621 D81 1.54748 0.00003 0.00000 0.01993 0.01994 1.56741 D82 -1.17695 0.00001 0.00000 0.01056 0.01055 -1.16640 Item Value Threshold Converged? Maximum Force 0.000967 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.042822 0.001800 NO RMS Displacement 0.008566 0.001200 NO Predicted change in Energy=-1.035751D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578798 -0.003731 0.173466 2 6 0 0.718900 0.692855 -0.871525 3 6 0 0.714318 -0.690487 -0.872956 4 1 0 2.872351 -0.006914 1.226926 5 1 0 0.388376 1.351214 -1.662972 6 1 0 0.386404 -1.341040 -1.672304 7 1 0 3.470934 -0.001325 -0.477699 8 8 0 1.781946 -1.146742 -0.102456 9 8 0 1.781936 1.141868 -0.093646 10 6 0 -0.786818 0.706233 1.529853 11 6 0 -0.783124 -0.705197 1.528928 12 6 0 -1.103018 -1.365111 0.356216 13 6 0 -2.116211 -0.778980 -0.605527 14 6 0 -2.114884 0.778668 -0.609587 15 6 0 -1.111991 1.367612 0.360259 16 1 0 -0.321739 1.246409 2.350657 17 1 0 -0.315569 -1.244379 2.348927 18 1 0 -0.964818 -2.443942 0.303182 19 1 0 -1.951683 -1.174501 -1.616808 20 1 0 -1.937748 1.169140 -1.620835 21 1 0 -0.975020 2.446604 0.307874 22 1 0 -3.113764 1.141010 -0.329841 23 1 0 -3.111722 -1.138531 -0.310965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244205 0.000000 3 C 2.245644 1.383350 0.000000 4 H 1.093600 3.087154 3.087698 0.000000 5 H 3.163278 1.081236 2.213348 4.045510 0.000000 6 H 3.162571 2.211002 1.081529 4.045412 2.692271 7 H 1.104504 2.865428 2.868816 1.806676 3.568809 8 O 1.420415 2.259569 1.393437 2.062873 3.258379 9 O 1.420821 1.391673 2.259348 2.062186 2.109175 10 C 3.697458 2.834428 3.158754 3.740301 3.462833 11 C 3.692134 3.157975 2.830476 3.733805 3.973596 12 C 3.929697 3.010309 2.295363 4.290266 3.698621 13 C 4.821924 3.205450 2.844511 5.370262 3.453820 14 C 4.822444 2.847158 3.198776 5.372376 2.775562 15 C 3.941750 2.307542 3.015294 4.302954 2.518895 16 H 3.836160 3.431007 3.900854 3.610513 4.077312 17 H 3.827427 3.897988 3.427534 3.599033 4.829904 18 H 4.304494 3.748912 2.697666 4.638564 4.483314 19 H 5.010094 3.342825 2.809831 5.720261 3.443435 20 H 4.999433 2.801088 3.324303 5.712258 2.333620 21 H 4.318776 2.708502 3.753607 4.654747 2.634950 22 H 5.828293 3.896611 4.278267 6.290852 3.753187 23 H 5.822753 4.282741 3.892963 6.281305 4.503048 6 7 8 9 10 6 H 0.000000 7 H 3.568788 0.000000 8 O 2.109434 2.074962 0.000000 9 O 3.256456 2.075355 2.288626 0.000000 10 C 3.977636 4.760184 3.563214 3.069857 0.000000 11 C 3.466985 4.755943 3.071801 3.553017 1.411435 12 C 2.516714 4.845241 2.929348 3.848412 2.401639 13 C 2.777950 5.642453 3.947652 4.375755 2.921129 14 C 3.446589 5.641556 4.376034 3.947571 2.519169 15 C 3.703147 4.855859 3.861471 2.937993 1.382430 16 H 4.835347 4.892935 4.021247 3.226608 1.087110 17 H 4.083186 4.885959 3.227752 4.007476 2.167451 18 H 2.635287 5.123675 3.064635 4.534332 3.385263 19 H 2.344667 5.663805 4.029146 4.650322 3.846498 20 H 3.421306 5.650716 4.637338 4.021082 3.386113 21 H 4.485625 5.135756 4.547677 3.076420 2.134841 22 H 4.495993 6.684687 5.408649 4.901394 3.010344 23 H 3.759140 6.682245 4.898115 5.403271 3.492412 11 12 13 14 15 11 C 0.000000 12 C 1.383138 0.000000 13 C 2.517631 1.514946 0.000000 14 C 2.923814 2.559773 1.557654 0.000000 15 C 2.402183 2.732741 2.559113 1.514348 0.000000 16 H 2.167229 3.377607 4.007662 3.492448 2.144965 17 H 1.087071 2.146054 3.491090 4.010369 3.378104 18 H 2.135112 1.088939 2.218909 3.541330 3.814822 19 H 3.388426 2.156244 1.098269 2.203633 3.328095 20 H 3.842825 3.320834 2.204057 1.098394 2.155458 21 H 3.385506 3.814170 3.541329 2.218791 1.088912 22 H 3.506477 3.285486 2.181163 1.098776 2.129479 23 H 2.999225 2.128699 1.098675 2.181402 3.275702 16 17 18 19 20 16 H 0.000000 17 H 2.490796 0.000000 18 H 4.269004 2.458770 0.000000 19 H 4.925272 4.290549 2.504345 0.000000 20 H 4.288381 4.920930 4.207469 2.343686 0.000000 21 H 2.457683 4.268973 4.890559 4.215528 2.505730 22 H 3.871896 4.549261 4.227359 2.892803 1.746560 23 H 4.533892 3.860661 2.586594 1.747057 2.901607 21 22 23 21 H 0.000000 22 H 2.585630 0.000000 23 H 4.219201 2.279620 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.587019 0.002098 0.210056 2 6 0 0.757268 0.690257 -0.892171 3 6 0 0.755157 -0.693083 -0.887177 4 1 0 2.849634 0.004408 1.271653 5 1 0 0.448883 1.344273 -1.696058 6 1 0 0.451909 -1.347995 -1.692681 7 1 0 3.497817 0.003141 -0.414744 8 8 0 1.800588 -1.143700 -0.083631 9 8 0 1.796304 1.144922 -0.085674 10 6 0 -0.818075 0.712040 1.464055 11 6 0 -0.811880 -0.699369 1.469929 12 6 0 -1.096172 -1.365377 0.291505 13 6 0 -2.081824 -0.785678 -0.702226 14 6 0 -2.083113 0.771933 -0.713628 15 6 0 -1.110055 1.367314 0.282329 16 1 0 -0.378156 1.256937 2.295540 17 1 0 -0.367567 -1.233816 2.305798 18 1 0 -0.954587 -2.444181 0.247649 19 1 0 -1.887089 -1.185623 -1.706376 20 1 0 -1.877155 1.157996 -1.721104 21 1 0 -0.973504 2.446306 0.228859 22 1 0 -3.090382 1.133691 -0.464935 23 1 0 -3.084893 -1.145729 -0.435202 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528567 0.9986312 0.9271429 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 649.0815321337 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_B3LYP_631Gd_nopteigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002584 -0.000165 -0.001083 Ang= 0.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490582741 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066668 0.000009531 0.000085919 2 6 -0.000462149 -0.000045934 0.000072756 3 6 0.000295432 -0.000031154 -0.000336296 4 1 0.000020486 -0.000034385 0.000021304 5 1 0.000035856 -0.000035329 -0.000067847 6 1 -0.000056563 -0.000015465 0.000045742 7 1 -0.000039976 0.000018061 -0.000029681 8 8 -0.000248616 0.000073211 0.000127440 9 8 0.000322447 0.000021918 0.000071578 10 6 -0.000059806 -0.000020517 0.000110359 11 6 0.000059197 -0.000051599 -0.000108131 12 6 -0.000148128 0.000059021 0.000129463 13 6 0.000135897 -0.000037097 -0.000006202 14 6 -0.000109769 -0.000029216 -0.000011117 15 6 0.000159557 0.000084373 -0.000108381 16 1 -0.000011758 0.000004472 0.000001361 17 1 0.000044894 0.000009454 -0.000022363 18 1 0.000044637 0.000008682 -0.000021754 19 1 0.000008570 -0.000000482 -0.000009671 20 1 -0.000001858 -0.000009461 0.000013543 21 1 -0.000065187 0.000012811 0.000044770 22 1 0.000019919 0.000009674 0.000006923 23 1 -0.000009752 -0.000000564 -0.000009715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462149 RMS 0.000108422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000308518 RMS 0.000040261 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00029 0.00240 0.00364 0.00454 Eigenvalues --- 0.01344 0.01443 0.01500 0.01601 0.02303 Eigenvalues --- 0.02376 0.02529 0.02834 0.03217 0.03511 Eigenvalues --- 0.03609 0.04080 0.04362 0.04647 0.05189 Eigenvalues --- 0.05190 0.05474 0.07201 0.07204 0.07503 Eigenvalues --- 0.07548 0.07943 0.08524 0.09193 0.09446 Eigenvalues --- 0.09540 0.10108 0.10657 0.10962 0.11803 Eigenvalues --- 0.11868 0.12635 0.14565 0.18601 0.18981 Eigenvalues --- 0.23132 0.25513 0.25788 0.25892 0.28657 Eigenvalues --- 0.29189 0.29885 0.30411 0.31510 0.31910 Eigenvalues --- 0.31972 0.32742 0.33963 0.35268 0.35272 Eigenvalues --- 0.35972 0.36064 0.37275 0.38794 0.39086 Eigenvalues --- 0.41526 0.41596 0.43837 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 -0.56400 -0.55961 -0.17522 0.17399 0.15657 D29 R5 D45 D51 D75 1 -0.15571 0.12387 0.11842 -0.11682 -0.11257 RFO step: Lambda0=2.601743543D-10 Lambda=-8.11579421D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00283220 RMS(Int)= 0.00001112 Iteration 2 RMS(Cart)= 0.00000809 RMS(Int)= 0.00000739 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06660 0.00002 0.00000 0.00007 0.00007 2.06667 R2 2.08721 -0.00001 0.00000 -0.00010 -0.00010 2.08711 R3 2.68420 0.00003 0.00000 0.00079 0.00078 2.68498 R4 2.68496 -0.00001 0.00000 -0.00086 -0.00087 2.68410 R5 2.61415 -0.00004 0.00000 0.00003 0.00004 2.61419 R6 2.04324 0.00002 0.00000 0.00040 0.00040 2.04364 R7 2.62988 0.00031 0.00000 0.00295 0.00295 2.63283 R8 4.36062 0.00000 0.00000 -0.01630 -0.01631 4.34432 R9 2.04379 -0.00001 0.00000 -0.00039 -0.00039 2.04340 R10 2.63321 -0.00008 0.00000 -0.00173 -0.00172 2.63149 R11 4.33761 -0.00004 0.00000 0.01593 0.01593 4.35353 R12 2.66722 0.00001 0.00000 0.00006 0.00005 2.66728 R13 2.61241 0.00007 0.00000 0.00113 0.00113 2.61354 R14 2.05434 0.00000 0.00000 -0.00010 -0.00010 2.05424 R15 2.61375 -0.00007 0.00000 -0.00116 -0.00116 2.61259 R16 2.05427 0.00000 0.00000 0.00008 0.00008 2.05434 R17 2.86283 -0.00006 0.00000 -0.00078 -0.00078 2.86206 R18 2.05780 0.00000 0.00000 -0.00011 -0.00011 2.05769 R19 2.94354 0.00002 0.00000 -0.00002 -0.00001 2.94353 R20 2.07543 0.00001 0.00000 -0.00006 -0.00006 2.07537 R21 2.07619 0.00001 0.00000 0.00021 0.00021 2.07640 R22 2.86170 0.00005 0.00000 0.00071 0.00071 2.86241 R23 2.07566 -0.00002 0.00000 0.00002 0.00002 2.07568 R24 2.07639 -0.00001 0.00000 -0.00021 -0.00021 2.07617 R25 2.05774 0.00000 0.00000 0.00010 0.00010 2.05784 A1 1.92955 0.00002 0.00000 0.00040 0.00040 1.92995 A2 1.91279 0.00001 0.00000 -0.00085 -0.00085 1.91195 A3 1.91133 0.00003 0.00000 0.00139 0.00140 1.91273 A4 1.91810 -0.00002 0.00000 -0.00042 -0.00042 1.91768 A5 1.91816 -0.00001 0.00000 -0.00044 -0.00044 1.91772 A6 1.87305 -0.00004 0.00000 -0.00010 -0.00011 1.87294 A7 2.22323 -0.00004 0.00000 -0.00318 -0.00322 2.22001 A8 1.90260 -0.00005 0.00000 -0.00169 -0.00170 1.90090 A9 1.86537 0.00002 0.00000 0.00425 0.00425 1.86963 A10 2.03330 0.00005 0.00000 -0.00147 -0.00150 2.03180 A11 1.54093 0.00004 0.00000 0.00529 0.00531 1.54624 A12 1.78580 0.00002 0.00000 0.00225 0.00225 1.78805 A13 2.21840 0.00003 0.00000 0.00352 0.00348 2.22188 A14 1.90109 0.00002 0.00000 0.00146 0.00145 1.90253 A15 1.87127 0.00000 0.00000 -0.00421 -0.00421 1.86706 A16 2.03089 0.00001 0.00000 0.00171 0.00168 2.03256 A17 1.54974 -0.00001 0.00000 -0.00454 -0.00453 1.54521 A18 1.78675 -0.00009 0.00000 -0.00344 -0.00344 1.78331 A19 1.84809 0.00009 0.00000 -0.00041 -0.00041 1.84768 A20 1.84766 -0.00002 0.00000 0.00066 0.00066 1.84833 A21 2.06972 -0.00002 0.00000 -0.00087 -0.00087 2.06885 A22 2.09009 0.00002 0.00000 0.00022 0.00022 2.09031 A23 2.09636 0.00000 0.00000 0.00000 0.00000 2.09635 A24 2.06811 0.00003 0.00000 0.00090 0.00090 2.06900 A25 2.09050 -0.00002 0.00000 -0.00031 -0.00031 2.09019 A26 2.09716 -0.00001 0.00000 -0.00016 -0.00016 2.09699 A27 1.70186 -0.00001 0.00000 -0.00343 -0.00342 1.69844 A28 1.64672 -0.00001 0.00000 -0.00143 -0.00143 1.64529 A29 1.73617 -0.00003 0.00000 -0.00130 -0.00130 1.73487 A30 2.10405 0.00003 0.00000 0.00073 0.00072 2.10477 A31 2.07673 -0.00001 0.00000 0.00079 0.00078 2.07751 A32 2.02335 0.00000 0.00000 0.00109 0.00109 2.02444 A33 1.96924 0.00002 0.00000 0.00021 0.00021 1.96944 A34 1.92307 0.00000 0.00000 0.00055 0.00055 1.92362 A35 1.88513 -0.00001 0.00000 -0.00027 -0.00027 1.88485 A36 1.93650 0.00000 0.00000 0.00013 0.00013 1.93663 A37 1.90575 -0.00001 0.00000 -0.00045 -0.00045 1.90530 A38 1.83875 0.00000 0.00000 -0.00021 -0.00021 1.83853 A39 1.96904 -0.00002 0.00000 -0.00016 -0.00016 1.96888 A40 1.93695 0.00000 0.00000 -0.00020 -0.00020 1.93675 A41 1.90533 0.00002 0.00000 0.00053 0.00053 1.90586 A42 1.92258 0.00000 0.00000 -0.00060 -0.00060 1.92198 A43 1.88677 0.00000 0.00000 0.00025 0.00025 1.88703 A44 1.83773 0.00000 0.00000 0.00023 0.00023 1.83796 A45 1.69622 -0.00002 0.00000 0.00293 0.00293 1.69915 A46 1.64072 -0.00001 0.00000 0.00146 0.00146 1.64218 A47 1.73581 0.00005 0.00000 0.00161 0.00161 1.73742 A48 2.10779 -0.00002 0.00000 -0.00056 -0.00057 2.10722 A49 2.07736 0.00000 0.00000 -0.00082 -0.00083 2.07653 A50 2.02401 0.00002 0.00000 -0.00107 -0.00108 2.02294 D1 2.36679 0.00006 0.00000 0.00372 0.00371 2.37051 D2 -1.79263 0.00008 0.00000 0.00340 0.00340 -1.78924 D3 0.29265 0.00003 0.00000 0.00258 0.00257 0.29523 D4 -2.37211 0.00004 0.00000 0.00210 0.00210 -2.37001 D5 1.78822 0.00000 0.00000 0.00099 0.00099 1.78921 D6 -0.29703 0.00005 0.00000 0.00180 0.00180 -0.29523 D7 0.01036 -0.00007 0.00000 -0.01880 -0.01880 -0.00844 D8 2.59319 0.00004 0.00000 -0.00554 -0.00553 2.58766 D9 -1.76868 -0.00007 0.00000 -0.01085 -0.01084 -1.77952 D10 -2.59017 -0.00001 0.00000 -0.00575 -0.00577 -2.59594 D11 -0.00735 0.00010 0.00000 0.00750 0.00750 0.00016 D12 1.91397 0.00000 0.00000 0.00220 0.00219 1.91616 D13 1.77492 -0.00002 0.00000 -0.00960 -0.00962 1.76530 D14 -1.92544 0.00009 0.00000 0.00365 0.00365 -1.92178 D15 -0.00412 -0.00002 0.00000 -0.00166 -0.00166 -0.00578 D16 0.18887 -0.00008 0.00000 -0.00560 -0.00560 0.18327 D17 -2.47776 0.00000 0.00000 0.00644 0.00644 -2.47132 D18 2.15983 -0.00007 0.00000 -0.00042 -0.00042 2.15941 D19 0.99986 0.00000 0.00000 0.00148 0.00148 1.00134 D20 -1.12447 0.00002 0.00000 0.00131 0.00131 -1.12316 D21 3.11370 0.00000 0.00000 0.00182 0.00182 3.11552 D22 -3.03654 -0.00002 0.00000 0.00090 0.00091 -3.03564 D23 1.12231 0.00000 0.00000 0.00072 0.00073 1.12304 D24 -0.92270 -0.00002 0.00000 0.00124 0.00124 -0.92146 D25 -0.99854 0.00004 0.00000 0.00078 0.00078 -0.99777 D26 -3.12287 0.00006 0.00000 0.00060 0.00060 -3.12227 D27 1.11530 0.00004 0.00000 0.00112 0.00111 1.11641 D28 -0.17735 -0.00008 0.00000 -0.00607 -0.00608 -0.18343 D29 2.47283 0.00002 0.00000 0.00625 0.00624 2.47907 D30 -2.15480 -0.00004 0.00000 -0.00029 -0.00029 -2.15509 D31 -0.99275 0.00000 0.00000 0.00130 0.00130 -0.99145 D32 1.12988 0.00003 0.00000 0.00117 0.00117 1.13105 D33 -3.10756 0.00002 0.00000 0.00175 0.00174 -3.10582 D34 3.04427 -0.00002 0.00000 0.00020 0.00019 3.04446 D35 -1.11629 0.00000 0.00000 0.00007 0.00006 -1.11623 D36 0.92945 0.00000 0.00000 0.00064 0.00063 0.93009 D37 1.00663 -0.00002 0.00000 -0.00020 -0.00019 1.00644 D38 3.12926 0.00000 0.00000 -0.00032 -0.00032 3.12894 D39 -1.10818 -0.00001 0.00000 0.00025 0.00025 -1.10793 D40 0.00194 -0.00004 0.00000 -0.00679 -0.00679 -0.00485 D41 2.89457 -0.00003 0.00000 -0.00489 -0.00489 2.88968 D42 -2.89236 -0.00002 0.00000 -0.00387 -0.00387 -2.89623 D43 0.00027 -0.00001 0.00000 -0.00197 -0.00197 -0.00170 D44 -1.15148 0.00004 0.00000 0.00076 0.00076 -1.15072 D45 0.57699 0.00001 0.00000 0.00419 0.00419 0.58118 D46 -2.98458 0.00000 0.00000 -0.00268 -0.00268 -2.98726 D47 1.74191 0.00002 0.00000 -0.00214 -0.00214 1.73977 D48 -2.81281 -0.00001 0.00000 0.00129 0.00129 -2.81152 D49 -0.09119 -0.00002 0.00000 -0.00558 -0.00558 -0.09677 D50 1.15264 0.00003 0.00000 0.00101 0.00101 1.15365 D51 -0.58559 0.00004 0.00000 0.00466 0.00466 -0.58093 D52 2.98941 0.00000 0.00000 -0.00238 -0.00238 2.98703 D53 -1.73902 0.00003 0.00000 -0.00087 -0.00087 -1.73989 D54 2.80594 0.00003 0.00000 0.00277 0.00278 2.80871 D55 0.09776 -0.00001 0.00000 -0.00427 -0.00427 0.09349 D56 -1.20887 -0.00002 0.00000 0.00471 0.00471 -1.20416 D57 0.96616 -0.00001 0.00000 0.00545 0.00545 0.97161 D58 2.96613 -0.00001 0.00000 0.00534 0.00534 2.97146 D59 0.56033 -0.00003 0.00000 -0.00006 -0.00006 0.56027 D60 2.73535 -0.00002 0.00000 0.00068 0.00068 2.73603 D61 -1.54786 -0.00002 0.00000 0.00056 0.00056 -1.54730 D62 -3.00205 0.00001 0.00000 0.00671 0.00671 -2.99534 D63 -0.82702 0.00002 0.00000 0.00745 0.00745 -0.81957 D64 1.17295 0.00002 0.00000 0.00733 0.00733 1.18028 D65 -0.01137 0.00002 0.00000 -0.00206 -0.00206 -0.01343 D66 2.15585 0.00001 0.00000 -0.00312 -0.00312 2.15273 D67 -2.10942 0.00002 0.00000 -0.00264 -0.00264 -2.11206 D68 -2.17904 0.00001 0.00000 -0.00304 -0.00304 -2.18208 D69 -0.01182 0.00000 0.00000 -0.00410 -0.00410 -0.01592 D70 2.00610 0.00001 0.00000 -0.00362 -0.00362 2.00248 D71 2.08501 0.00001 0.00000 -0.00259 -0.00259 2.08242 D72 -2.03095 0.00000 0.00000 -0.00365 -0.00365 -2.03460 D73 -0.01304 0.00001 0.00000 -0.00316 -0.00316 -0.01620 D74 1.21831 -0.00003 0.00000 0.00462 0.00462 1.22292 D75 -0.54125 0.00000 0.00000 0.00037 0.00037 -0.54088 D76 3.00812 0.00002 0.00000 0.00699 0.00698 3.01510 D77 -0.95680 -0.00002 0.00000 0.00545 0.00545 -0.95134 D78 -2.71636 0.00001 0.00000 0.00121 0.00121 -2.71515 D79 0.83302 0.00003 0.00000 0.00782 0.00782 0.84084 D80 -2.95621 -0.00002 0.00000 0.00536 0.00536 -2.95086 D81 1.56741 0.00001 0.00000 0.00111 0.00111 1.56852 D82 -1.16640 0.00003 0.00000 0.00772 0.00772 -1.15868 Item Value Threshold Converged? Maximum Force 0.000309 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.010699 0.001800 NO RMS Displacement 0.002832 0.001200 NO Predicted change in Energy=-4.067395D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578367 -0.002121 0.174317 2 6 0 0.716229 0.695831 -0.868851 3 6 0 0.716557 -0.687520 -0.876155 4 1 0 2.872156 -0.008504 1.227734 5 1 0 0.390380 1.353755 -1.662886 6 1 0 0.384816 -1.338737 -1.673100 7 1 0 3.470061 0.001279 -0.477361 8 8 0 1.781177 -1.144880 -0.103798 9 8 0 1.781897 1.143585 -0.091052 10 6 0 -0.786587 0.704949 1.529730 11 6 0 -0.782458 -0.706507 1.528487 12 6 0 -1.106263 -1.367070 0.357941 13 6 0 -2.118542 -0.780177 -0.603655 14 6 0 -2.112758 0.777439 -0.611396 15 6 0 -1.108724 1.365731 0.358253 16 1 0 -0.321832 1.245266 2.350558 17 1 0 -0.313097 -1.245453 2.347664 18 1 0 -0.965849 -2.445489 0.303528 19 1 0 -1.957345 -1.178673 -1.614270 20 1 0 -1.932530 1.164803 -1.623302 21 1 0 -0.974250 2.445159 0.307319 22 1 0 -3.110717 1.143804 -0.334056 23 1 0 -3.114830 -1.135739 -0.306482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.245639 0.000000 3 C 2.244906 1.383370 0.000000 4 H 1.093636 3.088653 3.087721 0.000000 5 H 3.162437 1.081450 2.211819 4.046066 0.000000 6 H 3.164042 2.212717 1.081321 4.046136 2.692517 7 H 1.104452 2.866924 2.866228 1.806913 3.566384 8 O 1.420830 2.260008 1.392526 2.062660 3.257031 9 O 1.420362 1.393235 2.259266 2.062807 2.109776 10 C 3.695945 2.830501 3.160174 3.739869 3.463958 11 C 3.691217 3.155923 2.833675 3.732810 3.975563 12 C 3.933612 3.013645 2.303791 4.293025 3.704939 13 C 4.824062 3.207001 2.849672 5.371828 3.459817 14 C 4.819929 2.841850 3.197066 5.371171 2.775513 15 C 3.936939 2.298914 3.011852 4.300224 2.516438 16 H 3.834469 3.426958 3.901998 3.610296 4.077591 17 H 3.824902 3.895390 3.429940 3.595848 4.830660 18 H 4.306763 3.751233 2.704181 4.639325 4.487806 19 H 5.015576 3.349240 2.817054 5.724540 3.453602 20 H 4.994130 2.793753 3.317679 5.708771 2.330918 21 H 4.316012 2.702082 3.751416 4.654295 2.633456 22 H 5.825570 3.890013 4.277341 6.289815 3.750673 23 H 5.824839 4.283447 3.899354 6.282395 4.508205 6 7 8 9 10 6 H 0.000000 7 H 3.569898 0.000000 8 O 2.109529 2.074984 0.000000 9 O 3.258317 2.074607 2.288501 0.000000 10 C 3.975797 4.758426 3.561418 3.068623 0.000000 11 C 3.465892 4.754819 3.070627 3.552698 1.411463 12 C 2.519771 4.849005 2.932555 3.853109 2.401780 13 C 2.778939 5.644387 3.948503 4.379161 2.920794 14 C 3.441408 5.638107 4.372150 3.946284 2.519604 15 C 3.697459 4.850283 3.855928 2.933754 1.383027 16 H 4.833864 4.891122 4.019864 3.224511 1.087059 17 H 4.081951 4.883379 3.225797 4.005476 2.167320 18 H 2.637471 5.125793 3.066537 4.537317 3.385405 19 H 2.348361 5.669354 4.032271 4.657789 3.847524 20 H 3.411786 5.644019 4.629810 4.018109 3.386187 21 H 4.481851 5.132267 4.544202 3.073945 2.134909 22 H 4.491637 6.680759 5.405712 4.898645 3.011291 23 H 3.762496 6.684520 4.900209 5.405521 3.490061 11 12 13 14 15 11 C 0.000000 12 C 1.382524 0.000000 13 C 2.517257 1.514536 0.000000 14 C 2.924191 2.559602 1.557646 0.000000 15 C 2.402097 2.732801 2.559282 1.514724 0.000000 16 H 2.167347 3.377891 4.007239 3.492770 2.145458 17 H 1.087112 2.145437 3.490902 4.010848 3.377729 18 H 2.134998 1.088883 2.219222 3.541151 3.814289 19 H 3.388247 2.156258 1.098237 2.203697 3.329413 20 H 3.841646 3.319401 2.203913 1.098402 2.155363 21 H 3.385415 3.814849 3.541479 2.218452 1.088964 22 H 3.509061 3.286515 2.181468 1.098664 2.129911 23 H 2.998552 2.128218 1.098784 2.181140 3.274704 16 17 18 19 20 16 H 0.000000 17 H 2.490735 0.000000 18 H 4.269280 2.458590 0.000000 19 H 4.926483 4.290096 2.503165 0.000000 20 H 4.288634 4.919397 4.204920 2.343625 0.000000 21 H 2.457685 4.268576 4.890657 4.217954 2.506972 22 H 3.872380 4.552675 4.229657 2.891905 1.746631 23 H 4.530991 3.860859 2.589532 1.746976 2.902472 21 22 23 21 H 0.000000 22 H 2.582514 0.000000 23 H 4.216832 2.279714 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.586712 -0.002174 0.209969 2 6 0 0.755660 0.694102 -0.887913 3 6 0 0.755926 -0.689260 -0.892636 4 1 0 2.849911 -0.006639 1.271452 5 1 0 0.453042 1.350594 -1.692260 6 1 0 0.447243 -1.341911 -1.697631 7 1 0 3.496880 -0.000115 -0.415653 8 8 0 1.797673 -1.145334 -0.088964 9 8 0 1.798476 1.143150 -0.080451 10 6 0 -0.815895 0.707902 1.466181 11 6 0 -0.812010 -0.703555 1.467679 12 6 0 -1.101957 -1.366249 0.289485 13 6 0 -2.085887 -0.781002 -0.702073 14 6 0 -2.079573 0.776596 -0.712535 15 6 0 -1.103886 1.366547 0.284653 16 1 0 -0.374967 1.249678 2.299102 17 1 0 -0.366643 -1.241042 2.301086 18 1 0 -0.960241 -2.444788 0.241159 19 1 0 -1.895607 -1.181401 -1.706861 20 1 0 -1.870079 1.162050 -1.719523 21 1 0 -0.967782 2.445860 0.235625 22 1 0 -3.085063 1.143621 -0.464854 23 1 0 -3.090423 -1.135867 -0.433178 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529077 0.9988464 0.9273224 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 649.0995732593 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_B3LYP_631Gd_nopteigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001629 -0.000132 0.000820 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490583436 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018708 -0.000103420 -0.000106458 2 6 0.000395281 -0.000029087 -0.000057217 3 6 -0.000190645 0.000018053 0.000098076 4 1 -0.000003721 0.000034612 -0.000008507 5 1 -0.000054477 0.000009246 0.000036537 6 1 0.000053062 0.000021533 -0.000038474 7 1 0.000038186 -0.000031170 0.000015154 8 8 0.000053783 0.000055043 0.000035613 9 8 -0.000287300 0.000029564 0.000024639 10 6 -0.000007881 0.000034610 -0.000135387 11 6 0.000033275 0.000031535 0.000109707 12 6 0.000037897 -0.000020745 -0.000099871 13 6 -0.000062699 -0.000008055 0.000010782 14 6 0.000060258 -0.000004476 -0.000010422 15 6 -0.000044725 -0.000018314 0.000125835 16 1 -0.000003513 0.000005762 0.000008582 17 1 -0.000000334 0.000007133 -0.000006320 18 1 -0.000044534 -0.000012662 0.000028818 19 1 0.000040150 0.000003855 -0.000004702 20 1 -0.000036426 0.000004085 -0.000001260 21 1 0.000044492 -0.000010322 -0.000018496 22 1 -0.000003739 -0.000007333 0.000037768 23 1 0.000002317 -0.000009448 -0.000044397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395281 RMS 0.000077751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200815 RMS 0.000027332 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00020 0.00328 0.00389 0.00524 Eigenvalues --- 0.01346 0.01443 0.01498 0.01602 0.02303 Eigenvalues --- 0.02388 0.02530 0.02834 0.03216 0.03543 Eigenvalues --- 0.03626 0.04080 0.04362 0.04649 0.05189 Eigenvalues --- 0.05190 0.05475 0.07200 0.07202 0.07504 Eigenvalues --- 0.07546 0.07947 0.08524 0.09195 0.09476 Eigenvalues --- 0.09545 0.10132 0.10658 0.10970 0.11803 Eigenvalues --- 0.11868 0.12645 0.14569 0.18601 0.18982 Eigenvalues --- 0.23132 0.25513 0.25813 0.25893 0.28657 Eigenvalues --- 0.29241 0.29885 0.30411 0.31511 0.31911 Eigenvalues --- 0.31975 0.32748 0.33970 0.35268 0.35272 Eigenvalues --- 0.35974 0.36064 0.37316 0.38795 0.39095 Eigenvalues --- 0.41570 0.41598 0.43837 Eigenvectors required to have negative eigenvalues: R8 R11 D10 D8 D29 1 0.56170 0.56166 -0.17529 0.17402 0.15658 D17 R5 D45 D51 D75 1 -0.15581 -0.12385 -0.11789 0.11739 0.11317 RFO step: Lambda0=9.286630201D-09 Lambda=-7.07797910D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01153563 RMS(Int)= 0.00007834 Iteration 2 RMS(Cart)= 0.00010009 RMS(Int)= 0.00002101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06667 -0.00001 0.00000 0.00006 0.00006 2.06673 R2 2.08711 0.00002 0.00000 -0.00012 -0.00012 2.08699 R3 2.68498 -0.00008 0.00000 0.00083 0.00084 2.68582 R4 2.68410 0.00006 0.00000 -0.00059 -0.00058 2.68351 R5 2.61419 -0.00003 0.00000 -0.00001 -0.00003 2.61416 R6 2.04364 0.00000 0.00000 -0.00014 -0.00014 2.04351 R7 2.63283 -0.00020 0.00000 -0.00004 -0.00005 2.63278 R8 4.34432 0.00001 0.00000 0.00210 0.00210 4.34642 R9 2.04340 0.00000 0.00000 0.00007 0.00007 2.04347 R10 2.63149 0.00000 0.00000 -0.00074 -0.00075 2.63075 R11 4.35353 -0.00001 0.00000 -0.00041 -0.00041 4.35312 R12 2.66728 0.00000 0.00000 0.00002 0.00002 2.66730 R13 2.61354 -0.00010 0.00000 -0.00022 -0.00023 2.61332 R14 2.05424 0.00001 0.00000 0.00005 0.00005 2.05430 R15 2.61259 0.00008 0.00000 0.00026 0.00026 2.61285 R16 2.05434 -0.00001 0.00000 -0.00001 -0.00001 2.05433 R17 2.86206 0.00001 0.00000 0.00007 0.00007 2.86213 R18 2.05769 0.00001 0.00000 0.00010 0.00010 2.05779 R19 2.94353 0.00000 0.00000 -0.00003 -0.00003 2.94350 R20 2.07537 0.00001 0.00000 0.00028 0.00028 2.07565 R21 2.07640 -0.00001 0.00000 -0.00010 -0.00010 2.07630 R22 2.86241 0.00000 0.00000 -0.00005 -0.00005 2.86237 R23 2.07568 0.00000 0.00000 -0.00026 -0.00026 2.07542 R24 2.07617 0.00001 0.00000 0.00010 0.00010 2.07627 R25 2.05784 0.00000 0.00000 -0.00011 -0.00011 2.05774 A1 1.92995 -0.00002 0.00000 -0.00026 -0.00026 1.92969 A2 1.91195 0.00000 0.00000 -0.00058 -0.00058 1.91137 A3 1.91273 -0.00004 0.00000 0.00051 0.00051 1.91323 A4 1.91768 0.00001 0.00000 0.00012 0.00013 1.91781 A5 1.91772 0.00005 0.00000 -0.00029 -0.00028 1.91744 A6 1.87294 0.00000 0.00000 0.00051 0.00051 1.87345 A7 2.22001 0.00000 0.00000 0.00060 0.00060 2.22060 A8 1.90090 0.00005 0.00000 0.00075 0.00076 1.90166 A9 1.86963 -0.00002 0.00000 -0.00013 -0.00018 1.86945 A10 2.03180 -0.00001 0.00000 -0.00053 -0.00053 2.03127 A11 1.54624 0.00000 0.00000 0.00092 0.00094 1.54718 A12 1.78805 -0.00006 0.00000 -0.00271 -0.00268 1.78538 A13 2.22188 -0.00001 0.00000 -0.00073 -0.00075 2.22114 A14 1.90253 -0.00001 0.00000 -0.00025 -0.00024 1.90229 A15 1.86706 0.00002 0.00000 0.00010 0.00005 1.86711 A16 2.03256 0.00001 0.00000 -0.00043 -0.00043 2.03214 A17 1.54521 0.00002 0.00000 -0.00204 -0.00202 1.54319 A18 1.78331 -0.00001 0.00000 0.00519 0.00521 1.78853 A19 1.84768 -0.00003 0.00000 0.00054 0.00052 1.84820 A20 1.84833 -0.00002 0.00000 0.00056 0.00053 1.84886 A21 2.06885 0.00003 0.00000 -0.00031 -0.00034 2.06851 A22 2.09031 -0.00001 0.00000 0.00012 0.00013 2.09044 A23 2.09635 -0.00002 0.00000 0.00078 0.00079 2.09715 A24 2.06900 -0.00003 0.00000 0.00034 0.00032 2.06932 A25 2.09019 0.00001 0.00000 -0.00006 -0.00005 2.09014 A26 2.09699 0.00002 0.00000 -0.00067 -0.00066 2.09633 A27 1.69844 -0.00002 0.00000 -0.00057 -0.00056 1.69788 A28 1.64529 0.00001 0.00000 -0.00363 -0.00366 1.64163 A29 1.73487 0.00002 0.00000 0.00233 0.00234 1.73721 A30 2.10477 0.00000 0.00000 0.00259 0.00255 2.10732 A31 2.07751 0.00000 0.00000 -0.00058 -0.00058 2.07693 A32 2.02444 -0.00001 0.00000 -0.00120 -0.00117 2.02327 A33 1.96944 -0.00003 0.00000 -0.00021 -0.00033 1.96912 A34 1.92362 0.00000 0.00000 -0.00117 -0.00113 1.92248 A35 1.88485 0.00002 0.00000 0.00162 0.00166 1.88651 A36 1.93663 0.00001 0.00000 0.00022 0.00025 1.93687 A37 1.90530 0.00001 0.00000 0.00022 0.00026 1.90556 A38 1.83853 -0.00001 0.00000 -0.00064 -0.00066 1.83787 A39 1.96888 0.00002 0.00000 0.00044 0.00033 1.96921 A40 1.93675 -0.00001 0.00000 -0.00018 -0.00015 1.93660 A41 1.90586 -0.00001 0.00000 -0.00041 -0.00037 1.90549 A42 1.92198 0.00000 0.00000 0.00123 0.00126 1.92324 A43 1.88703 -0.00001 0.00000 -0.00178 -0.00175 1.88528 A44 1.83796 0.00000 0.00000 0.00065 0.00064 1.83860 A45 1.69915 0.00000 0.00000 0.00150 0.00151 1.70066 A46 1.64218 0.00000 0.00000 0.00323 0.00320 1.64538 A47 1.73742 -0.00001 0.00000 -0.00280 -0.00279 1.73463 A48 2.10722 0.00001 0.00000 -0.00275 -0.00279 2.10443 A49 2.07653 -0.00001 0.00000 0.00081 0.00081 2.07734 A50 2.02294 0.00000 0.00000 0.00109 0.00113 2.02406 D1 2.37051 -0.00003 0.00000 -0.00374 -0.00373 2.36677 D2 -1.78924 -0.00004 0.00000 -0.00435 -0.00435 -1.79358 D3 0.29523 0.00002 0.00000 -0.00432 -0.00431 0.29091 D4 -2.37001 -0.00003 0.00000 0.00760 0.00760 -2.36241 D5 1.78921 -0.00001 0.00000 0.00778 0.00777 1.79698 D6 -0.29523 -0.00005 0.00000 0.00749 0.00748 -0.28775 D7 -0.00844 0.00006 0.00000 0.00950 0.00950 0.00106 D8 2.58766 0.00003 0.00000 0.00660 0.00661 2.59427 D9 -1.77952 0.00002 0.00000 0.01250 0.01252 -1.76700 D10 -2.59594 -0.00001 0.00000 0.00807 0.00806 -2.58788 D11 0.00016 -0.00004 0.00000 0.00517 0.00517 0.00533 D12 1.91616 -0.00005 0.00000 0.01107 0.01108 1.92724 D13 1.76530 0.00004 0.00000 0.01091 0.01089 1.77619 D14 -1.92178 0.00001 0.00000 0.00801 0.00800 -1.91379 D15 -0.00578 0.00001 0.00000 0.01391 0.01391 0.00813 D16 0.18327 0.00005 0.00000 -0.00768 -0.00768 0.17560 D17 -2.47132 -0.00001 0.00000 -0.00929 -0.00928 -2.48060 D18 2.15941 0.00002 0.00000 -0.00881 -0.00884 2.15057 D19 1.00134 0.00001 0.00000 -0.01224 -0.01223 0.98911 D20 -1.12316 0.00001 0.00000 -0.01031 -0.01027 -1.13343 D21 3.11552 0.00000 0.00000 -0.01169 -0.01168 3.10384 D22 -3.03564 0.00001 0.00000 -0.01128 -0.01128 -3.04692 D23 1.12304 0.00000 0.00000 -0.00934 -0.00932 1.11373 D24 -0.92146 0.00000 0.00000 -0.01073 -0.01073 -0.93218 D25 -0.99777 -0.00001 0.00000 -0.01184 -0.01183 -1.00960 D26 -3.12227 -0.00002 0.00000 -0.00990 -0.00987 -3.13214 D27 1.11641 -0.00002 0.00000 -0.01129 -0.01128 1.10513 D28 -0.18343 0.00001 0.00000 -0.00039 -0.00039 -0.18382 D29 2.47907 -0.00002 0.00000 -0.00305 -0.00305 2.47602 D30 -2.15509 -0.00001 0.00000 -0.00282 -0.00279 -2.15789 D31 -0.99145 0.00001 0.00000 -0.01184 -0.01185 -1.00330 D32 1.13105 0.00001 0.00000 -0.01001 -0.01005 1.12100 D33 -3.10582 0.00000 0.00000 -0.01166 -0.01168 -3.11750 D34 3.04446 0.00001 0.00000 -0.01032 -0.01031 3.03414 D35 -1.11623 0.00001 0.00000 -0.00849 -0.00851 -1.12474 D36 0.93009 0.00000 0.00000 -0.01014 -0.01014 0.91995 D37 1.00644 -0.00001 0.00000 -0.00982 -0.00983 0.99661 D38 3.12894 -0.00001 0.00000 -0.00799 -0.00803 3.12091 D39 -1.10793 -0.00001 0.00000 -0.00965 -0.00965 -1.11759 D40 -0.00485 0.00001 0.00000 0.00806 0.00806 0.00321 D41 2.88968 0.00000 0.00000 0.00620 0.00620 2.89588 D42 -2.89623 0.00000 0.00000 0.00534 0.00534 -2.89089 D43 -0.00170 0.00000 0.00000 0.00348 0.00348 0.00177 D44 -1.15072 -0.00001 0.00000 -0.00279 -0.00277 -1.15349 D45 0.58118 -0.00001 0.00000 0.00135 0.00133 0.58251 D46 -2.98726 0.00001 0.00000 -0.00063 -0.00064 -2.98790 D47 1.73977 -0.00001 0.00000 -0.00015 -0.00013 1.73964 D48 -2.81152 0.00000 0.00000 0.00398 0.00397 -2.80756 D49 -0.09677 0.00002 0.00000 0.00200 0.00200 -0.09477 D50 1.15365 0.00000 0.00000 -0.00324 -0.00325 1.15039 D51 -0.58093 0.00000 0.00000 0.00083 0.00085 -0.58008 D52 2.98703 0.00001 0.00000 -0.00100 -0.00100 2.98603 D53 -1.73989 0.00000 0.00000 -0.00146 -0.00147 -1.74137 D54 2.80871 0.00000 0.00000 0.00261 0.00263 2.81134 D55 0.09349 0.00001 0.00000 0.00077 0.00078 0.09427 D56 -1.20416 0.00001 0.00000 -0.01741 -0.01739 -1.22155 D57 0.97161 0.00000 0.00000 -0.01818 -0.01818 0.95343 D58 2.97146 0.00001 0.00000 -0.01866 -0.01864 2.95282 D59 0.56027 -0.00001 0.00000 -0.01983 -0.01983 0.54044 D60 2.73603 -0.00002 0.00000 -0.02060 -0.02062 2.71542 D61 -1.54730 -0.00001 0.00000 -0.02108 -0.02108 -1.56837 D62 -2.99534 -0.00002 0.00000 -0.01794 -0.01793 -3.01327 D63 -0.81957 -0.00002 0.00000 -0.01871 -0.01872 -0.83829 D64 1.18028 -0.00002 0.00000 -0.01919 -0.01918 1.16110 D65 -0.01343 0.00000 0.00000 0.02724 0.02724 0.01380 D66 2.15273 0.00001 0.00000 0.02904 0.02903 2.18176 D67 -2.11206 0.00001 0.00000 0.02949 0.02949 -2.08257 D68 -2.18208 0.00001 0.00000 0.02878 0.02879 -2.15329 D69 -0.01592 0.00002 0.00000 0.03058 0.03058 0.01466 D70 2.00248 0.00002 0.00000 0.03103 0.03104 2.03352 D71 2.08242 0.00001 0.00000 0.02930 0.02929 2.11172 D72 -2.03460 0.00002 0.00000 0.03110 0.03109 -2.00351 D73 -0.01620 0.00002 0.00000 0.03155 0.03155 0.01535 D74 1.22292 0.00000 0.00000 -0.01703 -0.01705 1.20587 D75 -0.54088 0.00000 0.00000 -0.02028 -0.02028 -0.56116 D76 3.01510 -0.00002 0.00000 -0.01833 -0.01833 2.99677 D77 -0.95134 -0.00001 0.00000 -0.01805 -0.01805 -0.96940 D78 -2.71515 -0.00001 0.00000 -0.02130 -0.02128 -2.73643 D79 0.84084 -0.00002 0.00000 -0.01935 -0.01934 0.82150 D80 -2.95086 0.00000 0.00000 -0.01849 -0.01851 -2.96937 D81 1.56852 0.00000 0.00000 -0.02174 -0.02174 1.54678 D82 -1.15868 -0.00002 0.00000 -0.01978 -0.01979 -1.17847 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.053215 0.001800 NO RMS Displacement 0.011537 0.001200 NO Predicted change in Energy=-3.601581D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578365 0.004458 0.174279 2 6 0 0.714848 0.688204 -0.876197 3 6 0 0.718068 -0.695135 -0.870540 4 1 0 2.868078 0.010057 1.228860 5 1 0 0.383021 1.338446 -1.673978 6 1 0 0.390272 -1.353864 -1.662983 7 1 0 3.472693 0.000915 -0.473667 8 8 0 1.782950 -1.142565 -0.093457 9 8 0 1.782800 1.146430 -0.107733 10 6 0 -0.781411 0.703921 1.529492 11 6 0 -0.787465 -0.707542 1.529206 12 6 0 -1.111160 -1.367017 0.357852 13 6 0 -2.113977 -0.776381 -0.611394 14 6 0 -2.117174 0.781226 -0.602995 15 6 0 -1.103398 1.365766 0.358716 16 1 0 -0.311810 1.241559 2.349357 17 1 0 -0.323862 -1.249245 2.349833 18 1 0 -0.977111 -2.446392 0.305346 19 1 0 -1.935299 -1.163734 -1.623560 20 1 0 -1.954940 1.179863 -1.613420 21 1 0 -0.962310 2.444184 0.305538 22 1 0 -3.112798 1.138492 -0.305896 23 1 0 -3.112524 -1.140914 -0.333491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.245820 0.000000 3 C 2.245392 1.383354 0.000000 4 H 1.093666 3.086673 3.086636 0.000000 5 H 3.164667 1.081377 2.212062 4.045564 0.000000 6 H 3.163593 2.212334 1.081360 4.045066 2.692342 7 H 1.104385 2.870558 2.868789 1.806720 3.574326 8 O 1.421277 2.259478 1.392131 2.062658 3.257800 9 O 1.420054 1.393209 2.259843 2.062923 2.109354 10 C 3.689708 2.833087 3.156889 3.727009 3.467095 11 C 3.697511 3.160857 2.832943 3.737399 3.976995 12 C 3.940462 3.013489 2.303573 4.299922 3.698707 13 C 4.821314 3.196464 2.845037 5.368976 3.440432 14 C 4.822408 2.846689 3.207774 5.366855 2.776414 15 C 3.929702 2.300025 3.012659 4.285758 2.518339 16 H 3.822892 3.429932 3.896045 3.589402 4.084042 17 H 3.837672 3.903831 3.429790 3.609835 4.835998 18 H 4.320330 3.752927 2.706149 4.655373 4.482486 19 H 4.997005 3.318358 2.797674 5.708460 3.411459 20 H 5.012813 2.813003 3.348500 5.719134 2.344115 21 H 4.301846 2.700523 3.749954 4.631347 2.636486 22 H 5.822881 3.896008 4.284454 6.276920 3.759306 23 H 5.827171 4.276561 3.893658 6.287549 4.490318 6 7 8 9 10 6 H 0.000000 7 H 3.570884 0.000000 8 O 2.108937 2.075412 0.000000 9 O 3.257208 2.074090 2.289039 0.000000 10 C 3.974823 4.754393 3.552382 3.074329 0.000000 11 C 3.463361 4.760499 3.070719 3.566937 1.411476 12 C 2.517588 4.855344 2.937675 3.861242 2.402136 13 C 2.776795 5.642166 3.948214 4.374443 2.924110 14 C 3.459692 5.645549 4.378535 3.948222 2.517487 15 C 3.703337 4.847296 3.850609 2.931863 1.382907 16 H 4.829908 4.881713 4.004923 3.230129 1.087087 17 H 4.077208 4.893759 3.227956 4.027023 2.167295 18 H 2.633946 5.137793 3.078465 4.549297 3.385454 19 H 2.333663 5.650224 4.020826 4.632369 3.842048 20 H 3.452861 5.669933 4.655725 4.029753 3.388449 21 H 4.486616 5.123083 4.534360 3.064407 2.135254 22 H 4.508329 6.685127 5.405248 4.899614 2.998812 23 H 3.752663 6.684945 4.901356 5.408059 3.508306 11 12 13 14 15 11 C 0.000000 12 C 1.382663 0.000000 13 C 2.519235 1.514573 0.000000 14 C 2.920760 2.559343 1.557632 0.000000 15 C 2.401763 2.732793 2.559527 1.514701 0.000000 16 H 2.167461 3.377827 4.010727 3.491078 2.145854 17 H 1.087105 2.145157 3.492418 4.007240 3.377944 18 H 2.134806 1.088934 2.218517 3.541517 3.814622 19 H 3.386085 2.155579 1.098384 2.203973 3.319615 20 H 3.847258 3.329335 2.203687 1.098266 2.156154 21 H 3.385456 3.814465 3.541065 2.219138 1.088908 22 H 3.490361 3.274857 2.181218 1.098715 2.128627 23 H 3.010540 2.129444 1.098731 2.181278 3.286211 16 17 18 19 20 16 H 0.000000 17 H 2.490833 0.000000 18 H 4.268675 2.457605 0.000000 19 H 4.919880 4.288577 2.506794 0.000000 20 H 4.290371 4.926292 4.217527 2.343701 0.000000 21 H 2.458995 4.269447 4.890599 4.205377 2.503242 22 H 3.860897 4.531264 4.217366 2.902239 1.746988 23 H 4.551686 3.871511 2.583094 1.746613 2.892096 21 22 23 21 H 0.000000 22 H 2.589069 0.000000 23 H 4.229031 2.279573 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.586272 0.000428 0.212255 2 6 0 0.755407 0.691709 -0.889458 3 6 0 0.756975 -0.691643 -0.890693 4 1 0 2.844640 0.000384 1.274965 5 1 0 0.448043 1.346349 -1.693417 6 1 0 0.452080 -1.345989 -1.695809 7 1 0 3.499387 -0.000956 -0.408942 8 8 0 1.797904 -1.144265 -0.084697 9 8 0 1.800629 1.144770 -0.087412 10 6 0 -0.811404 0.697185 1.470935 11 6 0 -0.818960 -0.714250 1.463342 12 6 0 -1.108539 -1.367445 0.279604 13 6 0 -2.081586 -0.770731 -0.715908 14 6 0 -2.083361 0.786816 -0.699741 15 6 0 -1.097877 1.365287 0.294497 16 1 0 -0.365708 1.230130 2.307046 17 1 0 -0.380437 -1.260628 2.294586 18 1 0 -0.974150 -2.446707 0.225639 19 1 0 -1.873433 -1.153220 -1.724284 20 1 0 -1.890854 1.190318 -1.702894 21 1 0 -0.954122 2.443785 0.250966 22 1 0 -3.086962 1.143803 -0.430444 23 1 0 -3.088313 -1.135435 -0.469530 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9523388 0.9984428 0.9270390 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 649.0344556278 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_B3LYP_631Gd_nopteigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002717 0.000177 0.000499 Ang= -0.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490582890 A.U. after 10 cycles NFock= 10 Conv=0.57D-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 0.000061806 -0.000347421 -0.000070241 2 6 0.000282645 -0.000054040 0.000009285 3 6 -0.000165304 0.000062186 -0.000166531 4 1 0.000012274 0.000046856 0.000003861 5 1 0.000035271 -0.000018154 -0.000022535 6 1 -0.000061563 0.000008581 0.000010142 7 1 0.000048198 -0.000062363 0.000002373 8 8 0.000163207 0.000246208 0.000122684 9 8 -0.000451808 0.000146230 0.000097599 10 6 -0.000034963 0.000045416 -0.000102218 11 6 0.000058200 0.000013504 0.000062858 12 6 -0.000027286 -0.000050828 0.000000913 13 6 -0.000025254 -0.000005487 -0.000009753 14 6 0.000041811 0.000016222 -0.000002504 15 6 0.000036145 -0.000038894 0.000056853 16 1 0.000013078 -0.000003418 -0.000003492 17 1 0.000014502 0.000001892 -0.000012654 18 1 0.000007295 -0.000004927 0.000005426 19 1 -0.000003913 -0.000010867 -0.000002910 20 1 0.000012570 -0.000015955 -0.000000481 21 1 -0.000019793 0.000000599 0.000029106 22 1 -0.000005416 0.000017508 -0.000007867 23 1 0.000008299 0.000007152 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451808 RMS 0.000097776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000236359 RMS 0.000040523 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03890 0.00067 0.00099 0.00430 0.00524 Eigenvalues --- 0.01343 0.01446 0.01493 0.01605 0.02301 Eigenvalues --- 0.02443 0.02552 0.02848 0.03211 0.03548 Eigenvalues --- 0.03637 0.04080 0.04362 0.04664 0.05187 Eigenvalues --- 0.05193 0.05475 0.07183 0.07220 0.07507 Eigenvalues --- 0.07542 0.07944 0.08525 0.09176 0.09522 Eigenvalues --- 0.09710 0.10139 0.10657 0.11019 0.11804 Eigenvalues --- 0.11868 0.12698 0.14574 0.18607 0.18980 Eigenvalues --- 0.23216 0.25513 0.25830 0.25893 0.28657 Eigenvalues --- 0.29346 0.29886 0.30412 0.31512 0.31911 Eigenvalues --- 0.31981 0.32751 0.33975 0.35269 0.35272 Eigenvalues --- 0.35974 0.36064 0.37427 0.38795 0.39117 Eigenvalues --- 0.41572 0.41601 0.43837 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D10 D17 1 0.56242 0.56235 0.17535 -0.17235 -0.15843 D29 R5 D45 D51 D75 1 0.15564 -0.12337 -0.11783 0.11664 0.11259 RFO step: Lambda0=1.999650528D-08 Lambda=-8.73616108D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00668648 RMS(Int)= 0.00003422 Iteration 2 RMS(Cart)= 0.00004294 RMS(Int)= 0.00001117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06673 0.00001 0.00000 -0.00020 -0.00020 2.06652 R2 2.08699 0.00004 0.00000 0.00036 0.00036 2.08735 R3 2.68582 -0.00021 0.00000 -0.00285 -0.00285 2.68298 R4 2.68351 0.00024 0.00000 0.00215 0.00215 2.68566 R5 2.61416 -0.00009 0.00000 -0.00001 -0.00001 2.61415 R6 2.04351 0.00000 0.00000 -0.00004 -0.00004 2.04347 R7 2.63278 -0.00017 0.00000 -0.00068 -0.00068 2.63210 R8 4.34642 -0.00002 0.00000 0.00708 0.00708 4.35350 R9 2.04347 0.00001 0.00000 0.00017 0.00017 2.04365 R10 2.63075 0.00010 0.00000 0.00265 0.00266 2.63340 R11 4.35312 -0.00002 0.00000 -0.00994 -0.00993 4.34319 R12 2.66730 0.00000 0.00000 0.00001 0.00002 2.66732 R13 2.61332 -0.00009 0.00000 -0.00052 -0.00052 2.61280 R14 2.05430 0.00000 0.00000 0.00001 0.00001 2.05431 R15 2.61285 0.00004 0.00000 0.00027 0.00027 2.61312 R16 2.05433 0.00000 0.00000 -0.00011 -0.00011 2.05422 R17 2.86213 0.00001 0.00000 0.00024 0.00024 2.86237 R18 2.05779 0.00001 0.00000 0.00001 0.00001 2.05780 R19 2.94350 0.00002 0.00000 0.00011 0.00011 2.94361 R20 2.07565 0.00000 0.00000 -0.00013 -0.00013 2.07552 R21 2.07630 -0.00001 0.00000 -0.00004 -0.00004 2.07626 R22 2.86237 -0.00001 0.00000 -0.00032 -0.00032 2.86205 R23 2.07542 0.00000 0.00000 0.00009 0.00009 2.07551 R24 2.07627 0.00001 0.00000 0.00004 0.00004 2.07631 R25 2.05774 0.00000 0.00000 0.00000 0.00000 2.05774 A1 1.92969 -0.00002 0.00000 0.00061 0.00060 1.93029 A2 1.91137 0.00003 0.00000 0.00157 0.00158 1.91295 A3 1.91323 -0.00003 0.00000 -0.00144 -0.00142 1.91181 A4 1.91781 0.00000 0.00000 0.00029 0.00030 1.91811 A5 1.91744 0.00009 0.00000 0.00035 0.00037 1.91780 A6 1.87345 -0.00007 0.00000 -0.00144 -0.00148 1.87196 A7 2.22060 -0.00003 0.00000 0.00067 0.00067 2.22127 A8 1.90166 0.00006 0.00000 0.00068 0.00066 1.90232 A9 1.86945 -0.00001 0.00000 -0.00246 -0.00246 1.86699 A10 2.03127 0.00000 0.00000 0.00201 0.00202 2.03329 A11 1.54718 0.00003 0.00000 -0.00178 -0.00178 1.54541 A12 1.78538 -0.00010 0.00000 -0.00192 -0.00191 1.78346 A13 2.22114 0.00001 0.00000 -0.00001 -0.00001 2.22112 A14 1.90229 -0.00005 0.00000 -0.00207 -0.00208 1.90021 A15 1.86711 0.00003 0.00000 0.00273 0.00272 1.86983 A16 2.03214 0.00004 0.00000 0.00070 0.00071 2.03284 A17 1.54319 0.00000 0.00000 0.00306 0.00306 1.54625 A18 1.78853 -0.00004 0.00000 -0.00361 -0.00359 1.78494 A19 1.84820 0.00006 0.00000 -0.00079 -0.00085 1.84735 A20 1.84886 -0.00002 0.00000 -0.00264 -0.00271 1.84615 A21 2.06851 0.00003 0.00000 0.00107 0.00106 2.06957 A22 2.09044 -0.00001 0.00000 -0.00034 -0.00033 2.09011 A23 2.09715 -0.00001 0.00000 -0.00077 -0.00077 2.09638 A24 2.06932 -0.00002 0.00000 -0.00095 -0.00096 2.06836 A25 2.09014 0.00001 0.00000 0.00019 0.00019 2.09034 A26 2.09633 0.00001 0.00000 0.00058 0.00058 2.09692 A27 1.69788 -0.00003 0.00000 0.00075 0.00076 1.69864 A28 1.64163 0.00000 0.00000 0.00410 0.00409 1.64572 A29 1.73721 0.00002 0.00000 -0.00108 -0.00108 1.73612 A30 2.10732 0.00001 0.00000 -0.00168 -0.00170 2.10563 A31 2.07693 -0.00001 0.00000 0.00010 0.00009 2.07703 A32 2.02327 0.00001 0.00000 0.00002 0.00003 2.02331 A33 1.96912 -0.00002 0.00000 0.00040 0.00037 1.96948 A34 1.92248 0.00000 0.00000 0.00040 0.00041 1.92289 A35 1.88651 0.00001 0.00000 -0.00115 -0.00114 1.88537 A36 1.93687 0.00001 0.00000 -0.00014 -0.00013 1.93674 A37 1.90556 0.00001 0.00000 -0.00007 -0.00006 1.90550 A38 1.83787 0.00000 0.00000 0.00053 0.00052 1.83840 A39 1.96921 0.00001 0.00000 -0.00027 -0.00030 1.96891 A40 1.93660 -0.00001 0.00000 0.00000 0.00001 1.93661 A41 1.90549 0.00000 0.00000 0.00015 0.00016 1.90565 A42 1.92324 0.00000 0.00000 -0.00063 -0.00062 1.92263 A43 1.88528 -0.00001 0.00000 0.00123 0.00124 1.88652 A44 1.83860 0.00000 0.00000 -0.00045 -0.00045 1.83814 A45 1.70066 -0.00002 0.00000 -0.00271 -0.00270 1.69796 A46 1.64538 0.00001 0.00000 -0.00320 -0.00320 1.64218 A47 1.73463 0.00001 0.00000 0.00161 0.00162 1.73625 A48 2.10443 0.00001 0.00000 0.00217 0.00215 2.10658 A49 2.07734 -0.00001 0.00000 -0.00053 -0.00054 2.07680 A50 2.02406 0.00000 0.00000 0.00021 0.00021 2.02428 D1 2.36677 -0.00003 0.00000 0.01525 0.01524 2.38201 D2 -1.79358 -0.00004 0.00000 0.01719 0.01720 -1.77639 D3 0.29091 0.00002 0.00000 0.01693 0.01693 0.30784 D4 -2.36241 -0.00004 0.00000 -0.01914 -0.01913 -2.38154 D5 1.79698 -0.00005 0.00000 -0.01919 -0.01919 1.77778 D6 -0.28775 -0.00005 0.00000 -0.01888 -0.01888 -0.30663 D7 0.00106 -0.00001 0.00000 0.00621 0.00621 0.00727 D8 2.59427 0.00002 0.00000 0.00361 0.00360 2.59787 D9 -1.76700 -0.00004 0.00000 -0.00017 -0.00017 -1.76717 D10 -2.58788 -0.00008 0.00000 -0.00099 -0.00100 -2.58888 D11 0.00533 -0.00005 0.00000 -0.00360 -0.00361 0.00172 D12 1.92724 -0.00011 0.00000 -0.00737 -0.00738 1.91987 D13 1.77619 0.00001 0.00000 0.00208 0.00208 1.77826 D14 -1.91379 0.00004 0.00000 -0.00052 -0.00053 -1.91432 D15 0.00813 -0.00002 0.00000 -0.00430 -0.00430 0.00382 D16 0.17560 0.00006 0.00000 0.01368 0.01368 0.18927 D17 -2.48060 0.00001 0.00000 0.00778 0.00777 -2.47284 D18 2.15057 0.00002 0.00000 0.01028 0.01027 2.16084 D19 0.98911 0.00003 0.00000 0.00368 0.00368 0.99279 D20 -1.13343 0.00002 0.00000 0.00256 0.00256 -1.13087 D21 3.10384 0.00001 0.00000 0.00279 0.00279 3.10663 D22 -3.04692 0.00001 0.00000 0.00320 0.00320 -3.04372 D23 1.11373 0.00000 0.00000 0.00208 0.00209 1.11581 D24 -0.93218 -0.00001 0.00000 0.00231 0.00231 -0.92987 D25 -1.00960 0.00001 0.00000 0.00470 0.00471 -1.00489 D26 -3.13214 -0.00001 0.00000 0.00358 0.00359 -3.12855 D27 1.10513 -0.00001 0.00000 0.00381 0.00382 1.10895 D28 -0.18382 -0.00001 0.00000 -0.00843 -0.00843 -0.19225 D29 2.47602 0.00001 0.00000 -0.01084 -0.01085 2.46516 D30 -2.15789 -0.00001 0.00000 -0.00901 -0.00901 -2.16689 D31 -1.00330 0.00002 0.00000 0.00297 0.00298 -1.00032 D32 1.12100 0.00002 0.00000 0.00217 0.00217 1.12317 D33 -3.11750 0.00003 0.00000 0.00294 0.00294 -3.11455 D34 3.03414 0.00000 0.00000 0.00128 0.00128 3.03542 D35 -1.12474 0.00000 0.00000 0.00048 0.00047 -1.12427 D36 0.91995 0.00001 0.00000 0.00125 0.00124 0.92119 D37 0.99661 -0.00004 0.00000 0.00013 0.00013 0.99674 D38 3.12091 -0.00004 0.00000 -0.00067 -0.00068 3.12023 D39 -1.11759 -0.00003 0.00000 0.00010 0.00009 -1.11750 D40 0.00321 -0.00001 0.00000 -0.00144 -0.00144 0.00177 D41 2.89588 -0.00002 0.00000 -0.00216 -0.00216 2.89372 D42 -2.89089 -0.00001 0.00000 -0.00113 -0.00113 -2.89203 D43 0.00177 -0.00001 0.00000 -0.00185 -0.00185 -0.00008 D44 -1.15349 -0.00001 0.00000 0.00147 0.00148 -1.15201 D45 0.58251 0.00000 0.00000 -0.00350 -0.00350 0.57900 D46 -2.98790 0.00000 0.00000 0.00138 0.00137 -2.98653 D47 1.73964 -0.00001 0.00000 0.00123 0.00123 1.74087 D48 -2.80756 -0.00001 0.00000 -0.00374 -0.00375 -2.81130 D49 -0.09477 -0.00001 0.00000 0.00113 0.00113 -0.09365 D50 1.15039 0.00000 0.00000 0.00244 0.00244 1.15283 D51 -0.58008 0.00002 0.00000 -0.00251 -0.00250 -0.58258 D52 2.98603 0.00000 0.00000 0.00165 0.00165 2.98768 D53 -1.74137 0.00000 0.00000 0.00322 0.00321 -1.73815 D54 2.81134 0.00002 0.00000 -0.00173 -0.00172 2.80962 D55 0.09427 0.00000 0.00000 0.00243 0.00243 0.09670 D56 -1.22155 0.00003 0.00000 0.00888 0.00888 -1.21267 D57 0.95343 0.00002 0.00000 0.00929 0.00929 0.96272 D58 2.95282 0.00003 0.00000 0.00949 0.00950 2.96232 D59 0.54044 -0.00001 0.00000 0.01199 0.01199 0.55243 D60 2.71542 -0.00002 0.00000 0.01240 0.01240 2.72782 D61 -1.56837 -0.00002 0.00000 0.01261 0.01261 -1.55577 D62 -3.01327 0.00001 0.00000 0.00799 0.00799 -3.00528 D63 -0.83829 0.00000 0.00000 0.00840 0.00840 -0.82989 D64 1.16110 0.00000 0.00000 0.00861 0.00861 1.16971 D65 0.01380 -0.00001 0.00000 -0.01585 -0.01585 -0.00205 D66 2.18176 -0.00001 0.00000 -0.01687 -0.01688 2.16488 D67 -2.08257 -0.00001 0.00000 -0.01733 -0.01733 -2.09990 D68 -2.15329 0.00000 0.00000 -0.01656 -0.01656 -2.16985 D69 0.01466 0.00000 0.00000 -0.01759 -0.01759 -0.00292 D70 2.03352 0.00000 0.00000 -0.01804 -0.01804 2.01549 D71 2.11172 -0.00001 0.00000 -0.01708 -0.01708 2.09463 D72 -2.00351 0.00000 0.00000 -0.01811 -0.01811 -2.02163 D73 0.01535 0.00000 0.00000 -0.01856 -0.01856 -0.00322 D74 1.20587 0.00000 0.00000 0.00822 0.00821 1.21409 D75 -0.56116 0.00001 0.00000 0.01296 0.01296 -0.54820 D76 2.99677 0.00001 0.00000 0.00843 0.00842 3.00519 D77 -0.96940 0.00000 0.00000 0.00889 0.00889 -0.96051 D78 -2.73643 0.00001 0.00000 0.01364 0.01364 -2.72279 D79 0.82150 0.00001 0.00000 0.00910 0.00910 0.83060 D80 -2.96937 0.00000 0.00000 0.00907 0.00907 -2.96030 D81 1.54678 0.00001 0.00000 0.01382 0.01382 1.56060 D82 -1.17847 0.00001 0.00000 0.00928 0.00928 -1.16919 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.031787 0.001800 NO RMS Displacement 0.006690 0.001200 NO Predicted change in Energy=-4.388653D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.579721 0.001386 0.172905 2 6 0 0.716957 0.690374 -0.871896 3 6 0 0.716532 -0.692968 -0.868507 4 1 0 2.882852 0.005640 1.223601 5 1 0 0.386714 1.343360 -1.668064 6 1 0 0.391608 -1.349581 -1.664008 7 1 0 3.465454 -0.001362 -0.487066 8 8 0 1.779567 -1.142177 -0.087409 9 8 0 1.780315 1.145297 -0.095791 10 6 0 -0.785644 0.703638 1.529978 11 6 0 -0.786384 -0.707845 1.528540 12 6 0 -1.108084 -1.366482 0.355997 13 6 0 -2.116011 -0.777190 -0.608957 14 6 0 -2.115179 0.780500 -0.607775 15 6 0 -1.108468 1.366375 0.360262 16 1 0 -0.318708 1.242060 2.350856 17 1 0 -0.320032 -1.248621 2.348140 18 1 0 -0.971760 -2.445506 0.302005 19 1 0 -1.946056 -1.169522 -1.620635 20 1 0 -1.941842 1.174052 -1.618399 21 1 0 -0.969659 2.445199 0.309343 22 1 0 -3.112857 1.141893 -0.322717 23 1 0 -3.113178 -1.137790 -0.321232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244149 0.000000 3 C 2.244580 1.383346 0.000000 4 H 1.093558 3.090481 3.091587 0.000000 5 H 3.162174 1.081358 2.212398 4.047460 0.000000 6 H 3.160253 2.212399 1.081452 4.047370 2.692949 7 H 1.104577 2.860215 2.860138 1.807167 3.561134 8 O 1.419770 2.258939 1.393537 2.062394 3.258283 9 O 1.421190 1.392848 2.260076 2.062814 2.110307 10 C 3.696010 2.833193 3.155911 3.746856 3.465709 11 C 3.697489 3.158662 2.829278 3.750379 3.975158 12 C 3.937575 3.011503 2.298316 4.308483 3.697903 13 C 4.823628 3.201342 2.845656 5.381424 3.447039 14 C 4.822714 2.845853 3.202761 5.379095 2.774977 15 C 3.937136 2.303772 3.013535 4.304369 2.519962 16 H 3.831924 3.429736 3.896198 3.612399 4.081618 17 H 3.834415 3.899190 3.424914 3.618871 4.831951 18 H 4.314738 3.750141 2.700337 4.659988 4.481309 19 H 5.007043 3.333386 2.807522 5.726172 3.429088 20 H 5.002844 2.803644 3.333925 5.720124 2.335231 21 H 4.311490 2.705441 3.752154 4.650716 2.638927 22 H 5.826821 3.895246 4.281217 6.295292 3.754670 23 H 5.826749 4.279644 3.894106 6.296532 4.496589 6 7 8 9 10 6 H 0.000000 7 H 3.556883 0.000000 8 O 2.110713 2.074464 0.000000 9 O 3.257641 2.075479 2.287490 0.000000 10 C 3.975321 4.757870 3.550110 3.069582 0.000000 11 C 3.462926 4.758142 3.063338 3.558164 1.411484 12 C 2.515906 4.846809 2.930094 3.854348 2.401582 13 C 2.780093 5.636446 3.947246 4.375003 2.921947 14 C 3.454976 5.636430 4.374530 3.945894 2.518642 15 C 3.704635 4.848653 3.851492 2.932905 1.382632 16 H 4.831179 4.890785 4.004058 3.225111 1.087092 17 H 4.076022 4.891212 3.217382 4.014362 2.167371 18 H 2.631546 5.126923 3.069219 4.541588 3.385212 19 H 2.344990 5.651020 4.028871 4.644285 3.844691 20 H 3.437411 5.648040 4.643030 4.021643 3.386792 21 H 4.488599 5.127393 4.537061 3.068589 2.134677 22 H 4.504196 6.678938 5.404457 4.898433 3.006737 23 H 3.759180 6.678126 4.898331 5.404590 3.497892 11 12 13 14 15 11 C 0.000000 12 C 1.382805 0.000000 13 C 2.518256 1.514700 0.000000 14 C 2.923133 2.559809 1.557691 0.000000 15 C 2.402291 2.732860 2.559180 1.514534 0.000000 16 H 2.167269 3.377435 4.008512 3.491968 2.145144 17 H 1.087045 2.145589 3.491734 4.009653 3.378091 18 H 2.134998 1.088941 2.218657 3.541499 3.814777 19 H 3.387520 2.155937 1.098317 2.203877 3.325099 20 H 3.844457 3.323809 2.203782 1.098313 2.155597 21 H 3.385516 3.814479 3.541354 2.219131 1.088908 22 H 3.501594 3.282028 2.181402 1.098737 2.129419 23 H 3.003411 2.128694 1.098709 2.181271 3.279351 16 17 18 19 20 16 H 0.000000 17 H 2.490683 0.000000 18 H 4.268771 2.458444 0.000000 19 H 4.923082 4.289684 2.504782 0.000000 20 H 4.288843 4.922707 4.210726 2.343579 0.000000 21 H 2.457449 4.268842 4.890711 4.212407 2.505422 22 H 3.868500 4.543996 4.224216 2.896317 1.746741 23 H 4.540133 3.865164 2.585385 1.746892 2.898153 21 22 23 21 H 0.000000 22 H 2.586775 0.000000 23 H 4.222571 2.279683 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.588722 -0.000340 0.205423 2 6 0 0.756295 0.693288 -0.888787 3 6 0 0.755334 -0.690057 -0.890532 4 1 0 2.862188 -0.000092 1.264236 5 1 0 0.448779 1.349348 -1.691504 6 1 0 0.452699 -1.343592 -1.697280 7 1 0 3.492662 -0.001026 -0.429386 8 8 0 1.795840 -1.142596 -0.081519 9 8 0 1.797553 1.144893 -0.081409 10 6 0 -0.813250 0.698320 1.469918 11 6 0 -0.814400 -0.713147 1.463235 12 6 0 -1.103210 -1.367315 0.279679 13 6 0 -2.083414 -0.774040 -0.711048 14 6 0 -2.082120 0.783635 -0.704076 15 6 0 -1.102842 1.365507 0.294048 16 1 0 -0.369411 1.233511 2.305589 17 1 0 -0.371453 -1.257142 2.293617 18 1 0 -0.965765 -2.446190 0.225549 19 1 0 -1.885203 -1.162707 -1.718992 20 1 0 -1.880306 1.180842 -1.707963 21 1 0 -0.962313 2.444453 0.251046 22 1 0 -3.087304 1.144395 -0.445849 23 1 0 -3.088393 -1.135278 -0.452812 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9538625 0.9990131 0.9273563 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 649.1498108497 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_B3LYP_631Gd_nopteigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000439 -0.000256 -0.000410 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490584305 A.U. after 11 cycles NFock= 11 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 -0.000151819 0.000373820 -0.000086020 2 6 0.000031843 0.000064346 0.000070362 3 6 0.000254821 0.000028666 0.000164912 4 1 -0.000039502 -0.000038704 -0.000016608 5 1 0.000059519 0.000033483 0.000000625 6 1 -0.000018157 0.000024668 0.000004801 7 1 0.000003212 0.000070388 0.000017529 8 8 -0.000211526 -0.000320311 -0.000132016 9 8 0.000121196 -0.000222795 -0.000042210 10 6 -0.000012611 0.000006314 0.000034399 11 6 0.000014166 0.000034810 -0.000027009 12 6 -0.000057728 -0.000016510 0.000056202 13 6 -0.000005517 -0.000005685 0.000002501 14 6 0.000000610 -0.000024226 0.000001492 15 6 0.000021667 -0.000012018 -0.000025202 16 1 -0.000003588 -0.000003668 0.000005511 17 1 0.000004384 0.000002099 -0.000001110 18 1 0.000010379 0.000001437 0.000014955 19 1 0.000021589 0.000004888 -0.000001570 20 1 -0.000018875 0.000005069 -0.000005206 21 1 -0.000026066 0.000004347 -0.000025747 22 1 0.000007157 -0.000001965 0.000015150 23 1 -0.000005154 -0.000008453 -0.000025743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373820 RMS 0.000087995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000279985 RMS 0.000041696 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03890 0.00065 0.00150 0.00374 0.00555 Eigenvalues --- 0.01343 0.01447 0.01493 0.01605 0.02302 Eigenvalues --- 0.02445 0.02552 0.02847 0.03212 0.03540 Eigenvalues --- 0.03634 0.04080 0.04362 0.04667 0.05187 Eigenvalues --- 0.05193 0.05475 0.07180 0.07217 0.07507 Eigenvalues --- 0.07541 0.07949 0.08525 0.09180 0.09522 Eigenvalues --- 0.09714 0.10164 0.10658 0.11018 0.11804 Eigenvalues --- 0.11868 0.12691 0.14573 0.18604 0.18978 Eigenvalues --- 0.23176 0.25514 0.25820 0.25894 0.28658 Eigenvalues --- 0.29283 0.29885 0.30412 0.31511 0.31912 Eigenvalues --- 0.31979 0.32758 0.33980 0.35268 0.35272 Eigenvalues --- 0.35974 0.36065 0.37412 0.38795 0.39115 Eigenvalues --- 0.41570 0.41598 0.43837 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 -0.56213 -0.56212 -0.17679 0.17190 0.15703 D29 R5 D45 D51 D9 1 -0.15314 0.12325 0.11819 -0.11653 -0.11358 RFO step: Lambda0=1.592598810D-08 Lambda=-4.45091899D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00235438 RMS(Int)= 0.00000521 Iteration 2 RMS(Cart)= 0.00000648 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06652 -0.00003 0.00000 -0.00003 -0.00003 2.06650 R2 2.08735 -0.00001 0.00000 -0.00010 -0.00010 2.08725 R3 2.68298 0.00019 0.00000 0.00172 0.00172 2.68470 R4 2.68566 -0.00028 0.00000 -0.00164 -0.00164 2.68402 R5 2.61415 0.00005 0.00000 0.00017 0.00017 2.61431 R6 2.04347 0.00000 0.00000 0.00009 0.00009 2.04356 R7 2.63210 -0.00014 0.00000 0.00000 0.00000 2.63210 R8 4.35350 0.00002 0.00000 -0.00491 -0.00491 4.34859 R9 2.04365 -0.00001 0.00000 -0.00009 -0.00009 2.04355 R10 2.63340 -0.00020 0.00000 -0.00129 -0.00129 2.63211 R11 4.34319 0.00004 0.00000 0.00553 0.00553 4.34871 R12 2.66732 0.00000 0.00000 -0.00006 -0.00006 2.66726 R13 2.61280 0.00003 0.00000 0.00028 0.00028 2.61308 R14 2.05431 0.00000 0.00000 -0.00003 -0.00003 2.05428 R15 2.61312 0.00000 0.00000 -0.00010 -0.00010 2.61303 R16 2.05422 0.00000 0.00000 0.00006 0.00006 2.05428 R17 2.86237 0.00000 0.00000 -0.00013 -0.00012 2.86224 R18 2.05780 0.00000 0.00000 -0.00003 -0.00003 2.05777 R19 2.94361 -0.00002 0.00000 -0.00010 -0.00010 2.94351 R20 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R21 2.07626 0.00000 0.00000 0.00003 0.00003 2.07629 R22 2.86205 0.00000 0.00000 0.00017 0.00017 2.86223 R23 2.07551 0.00000 0.00000 0.00002 0.00002 2.07553 R24 2.07631 0.00000 0.00000 -0.00003 -0.00003 2.07629 R25 2.05774 0.00000 0.00000 0.00004 0.00004 2.05778 A1 1.93029 0.00001 0.00000 -0.00011 -0.00011 1.93018 A2 1.91295 -0.00008 0.00000 -0.00095 -0.00095 1.91200 A3 1.91181 -0.00001 0.00000 0.00060 0.00060 1.91241 A4 1.91811 0.00005 0.00000 -0.00015 -0.00015 1.91796 A5 1.91780 -0.00008 0.00000 -0.00001 0.00000 1.91780 A6 1.87196 0.00012 0.00000 0.00064 0.00063 1.87260 A7 2.22127 0.00001 0.00000 -0.00028 -0.00028 2.22099 A8 1.90232 0.00000 0.00000 -0.00087 -0.00087 1.90145 A9 1.86699 -0.00001 0.00000 0.00136 0.00136 1.86834 A10 2.03329 -0.00002 0.00000 -0.00066 -0.00066 2.03262 A11 1.54541 0.00001 0.00000 0.00056 0.00056 1.54597 A12 1.78346 0.00001 0.00000 0.00156 0.00157 1.78503 A13 2.22112 -0.00003 0.00000 -0.00028 -0.00028 2.22084 A14 1.90021 0.00007 0.00000 0.00140 0.00140 1.90162 A15 1.86983 -0.00001 0.00000 -0.00145 -0.00145 1.86837 A16 2.03284 -0.00004 0.00000 -0.00016 -0.00016 2.03268 A17 1.54625 0.00001 0.00000 -0.00050 -0.00050 1.54575 A18 1.78494 -0.00002 0.00000 0.00014 0.00014 1.78508 A19 1.84735 -0.00016 0.00000 -0.00055 -0.00055 1.84680 A20 1.84615 -0.00002 0.00000 0.00094 0.00094 1.84709 A21 2.06957 -0.00001 0.00000 -0.00060 -0.00060 2.06897 A22 2.09011 0.00000 0.00000 0.00011 0.00011 2.09021 A23 2.09638 0.00001 0.00000 0.00030 0.00030 2.09668 A24 2.06836 0.00000 0.00000 0.00055 0.00055 2.06892 A25 2.09034 0.00000 0.00000 -0.00010 -0.00010 2.09023 A26 2.09692 0.00000 0.00000 -0.00021 -0.00021 2.09671 A27 1.69864 0.00000 0.00000 -0.00018 -0.00018 1.69846 A28 1.64572 0.00000 0.00000 -0.00167 -0.00167 1.64406 A29 1.73612 -0.00001 0.00000 0.00001 0.00001 1.73613 A30 2.10563 0.00000 0.00000 0.00036 0.00036 2.10598 A31 2.07703 0.00001 0.00000 0.00003 0.00003 2.07706 A32 2.02331 -0.00001 0.00000 0.00037 0.00037 2.02367 A33 1.96948 0.00000 0.00000 -0.00025 -0.00025 1.96923 A34 1.92289 0.00000 0.00000 -0.00011 -0.00011 1.92278 A35 1.88537 0.00000 0.00000 0.00050 0.00050 1.88587 A36 1.93674 0.00000 0.00000 -0.00007 -0.00007 1.93667 A37 1.90550 0.00000 0.00000 0.00010 0.00010 1.90560 A38 1.83840 0.00000 0.00000 -0.00013 -0.00013 1.83827 A39 1.96891 0.00000 0.00000 0.00026 0.00026 1.96916 A40 1.93661 0.00000 0.00000 0.00006 0.00006 1.93668 A41 1.90565 0.00000 0.00000 -0.00003 -0.00003 1.90562 A42 1.92263 0.00000 0.00000 0.00009 0.00009 1.92272 A43 1.88652 0.00000 0.00000 -0.00050 -0.00050 1.88602 A44 1.83814 0.00000 0.00000 0.00008 0.00008 1.83823 A45 1.69796 0.00000 0.00000 0.00066 0.00066 1.69862 A46 1.64218 0.00001 0.00000 0.00153 0.00153 1.64371 A47 1.73625 0.00000 0.00000 0.00001 0.00002 1.73626 A48 2.10658 0.00000 0.00000 -0.00046 -0.00046 2.10612 A49 2.07680 0.00001 0.00000 0.00018 0.00018 2.07698 A50 2.02428 -0.00001 0.00000 -0.00063 -0.00063 2.02364 D1 2.38201 0.00001 0.00000 -0.00423 -0.00424 2.37777 D2 -1.77639 0.00000 0.00000 -0.00508 -0.00508 -1.78147 D3 0.30784 0.00000 0.00000 -0.00480 -0.00480 0.30304 D4 -2.38154 0.00002 0.00000 0.00402 0.00402 -2.37752 D5 1.77778 0.00007 0.00000 0.00378 0.00378 1.78156 D6 -0.30663 -0.00001 0.00000 0.00358 0.00358 -0.30305 D7 0.00727 -0.00001 0.00000 -0.00741 -0.00741 -0.00014 D8 2.59787 -0.00001 0.00000 -0.00549 -0.00549 2.59238 D9 -1.76717 -0.00001 0.00000 -0.00539 -0.00539 -1.77256 D10 -2.58888 0.00000 0.00000 -0.00359 -0.00360 -2.59247 D11 0.00172 0.00000 0.00000 -0.00167 -0.00167 0.00005 D12 1.91987 0.00000 0.00000 -0.00157 -0.00157 1.91830 D13 1.77826 -0.00001 0.00000 -0.00565 -0.00565 1.77261 D14 -1.91432 -0.00001 0.00000 -0.00372 -0.00373 -1.91805 D15 0.00382 0.00000 0.00000 -0.00362 -0.00362 0.00020 D16 0.18927 0.00001 0.00000 -0.00113 -0.00113 0.18814 D17 -2.47284 0.00001 0.00000 0.00208 0.00208 -2.47076 D18 2.16084 0.00000 0.00000 0.00079 0.00079 2.16163 D19 0.99279 0.00001 0.00000 0.00348 0.00348 0.99627 D20 -1.13087 0.00001 0.00000 0.00354 0.00355 -1.12733 D21 3.10663 0.00001 0.00000 0.00385 0.00385 3.11048 D22 -3.04372 0.00002 0.00000 0.00368 0.00368 -3.04004 D23 1.11581 0.00002 0.00000 0.00374 0.00374 1.11955 D24 -0.92987 0.00003 0.00000 0.00405 0.00405 -0.92582 D25 -1.00489 0.00001 0.00000 0.00325 0.00325 -1.00164 D26 -3.12855 0.00001 0.00000 0.00332 0.00332 -3.12523 D27 1.10895 0.00001 0.00000 0.00362 0.00362 1.11257 D28 -0.19225 0.00003 0.00000 0.00410 0.00410 -0.18815 D29 2.46516 0.00003 0.00000 0.00568 0.00567 2.47084 D30 -2.16689 0.00002 0.00000 0.00513 0.00513 -2.16177 D31 -1.00032 0.00000 0.00000 0.00362 0.00362 -0.99670 D32 1.12317 0.00000 0.00000 0.00363 0.00362 1.12680 D33 -3.11455 -0.00001 0.00000 0.00363 0.00363 -3.11092 D34 3.03542 0.00002 0.00000 0.00442 0.00441 3.03983 D35 -1.12427 0.00003 0.00000 0.00443 0.00442 -1.11985 D36 0.92119 0.00002 0.00000 0.00443 0.00443 0.92561 D37 0.99674 0.00006 0.00000 0.00469 0.00469 1.00143 D38 3.12023 0.00006 0.00000 0.00470 0.00470 3.12493 D39 -1.11750 0.00005 0.00000 0.00470 0.00470 -1.11280 D40 0.00177 -0.00001 0.00000 -0.00192 -0.00192 -0.00016 D41 2.89372 0.00000 0.00000 -0.00087 -0.00087 2.89285 D42 -2.89203 -0.00001 0.00000 -0.00112 -0.00112 -2.89315 D43 -0.00008 0.00000 0.00000 -0.00007 -0.00007 -0.00014 D44 -1.15201 -0.00001 0.00000 -0.00022 -0.00022 -1.15223 D45 0.57900 0.00001 0.00000 0.00190 0.00190 0.58090 D46 -2.98653 -0.00001 0.00000 -0.00069 -0.00069 -2.98722 D47 1.74087 -0.00001 0.00000 -0.00106 -0.00106 1.73981 D48 -2.81130 0.00001 0.00000 0.00106 0.00106 -2.81024 D49 -0.09365 -0.00001 0.00000 -0.00153 -0.00153 -0.09518 D50 1.15283 0.00001 0.00000 -0.00039 -0.00039 1.15244 D51 -0.58258 0.00001 0.00000 0.00161 0.00161 -0.58097 D52 2.98768 0.00001 0.00000 -0.00048 -0.00048 2.98719 D53 -1.73815 0.00001 0.00000 -0.00146 -0.00147 -1.73962 D54 2.80962 0.00000 0.00000 0.00054 0.00054 2.81016 D55 0.09670 0.00000 0.00000 -0.00156 -0.00156 0.09514 D56 -1.21267 0.00000 0.00000 -0.00034 -0.00034 -1.21301 D57 0.96272 -0.00001 0.00000 -0.00071 -0.00071 0.96201 D58 2.96232 -0.00001 0.00000 -0.00064 -0.00064 2.96168 D59 0.55243 -0.00001 0.00000 -0.00151 -0.00151 0.55092 D60 2.72782 -0.00001 0.00000 -0.00188 -0.00188 2.72594 D61 -1.55577 -0.00001 0.00000 -0.00182 -0.00182 -1.55759 D62 -3.00528 0.00000 0.00000 0.00044 0.00044 -3.00484 D63 -0.82989 0.00000 0.00000 0.00008 0.00008 -0.82982 D64 1.16971 0.00000 0.00000 0.00014 0.00014 1.16985 D65 -0.00205 0.00000 0.00000 0.00143 0.00143 -0.00061 D66 2.16488 0.00001 0.00000 0.00180 0.00180 2.16668 D67 -2.09990 0.00001 0.00000 0.00191 0.00191 -2.09798 D68 -2.16985 0.00001 0.00000 0.00182 0.00183 -2.16802 D69 -0.00292 0.00001 0.00000 0.00219 0.00219 -0.00073 D70 2.01549 0.00001 0.00000 0.00231 0.00231 2.01779 D71 2.09463 0.00001 0.00000 0.00197 0.00197 2.09660 D72 -2.02163 0.00001 0.00000 0.00233 0.00233 -2.01929 D73 -0.00322 0.00001 0.00000 0.00245 0.00245 -0.00077 D74 1.21409 0.00000 0.00000 -0.00016 -0.00016 1.21393 D75 -0.54820 0.00000 0.00000 -0.00179 -0.00179 -0.54999 D76 3.00519 0.00000 0.00000 0.00054 0.00053 3.00573 D77 -0.96051 0.00000 0.00000 -0.00050 -0.00050 -0.96101 D78 -2.72279 -0.00001 0.00000 -0.00214 -0.00214 -2.72493 D79 0.83060 0.00000 0.00000 0.00019 0.00019 0.83079 D80 -2.96030 0.00000 0.00000 -0.00037 -0.00037 -2.96067 D81 1.56060 -0.00001 0.00000 -0.00201 -0.00201 1.55859 D82 -1.16919 0.00000 0.00000 0.00032 0.00032 -1.16888 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.012699 0.001800 NO RMS Displacement 0.002355 0.001200 NO Predicted change in Energy=-2.217401D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.579351 -0.000065 0.172919 2 6 0 0.716806 0.691956 -0.870491 3 6 0 0.716753 -0.691480 -0.870904 4 1 0 2.879383 -0.000599 1.224496 5 1 0 0.388927 1.346824 -1.666154 6 1 0 0.388674 -1.345721 -1.666996 7 1 0 3.467054 0.000218 -0.484314 8 8 0 1.780580 -1.144176 -0.094129 9 8 0 1.780763 1.143883 -0.093457 10 6 0 -0.785709 0.705050 1.529726 11 6 0 -0.785812 -0.706403 1.529108 12 6 0 -1.108259 -1.366512 0.357660 13 6 0 -2.115830 -0.778337 -0.608243 14 6 0 -2.115286 0.779302 -0.607950 15 6 0 -1.107873 1.366309 0.358814 16 1 0 -0.319163 1.244253 2.350292 17 1 0 -0.319231 -1.246413 2.349127 18 1 0 -0.970926 -2.445434 0.304548 19 1 0 -1.944847 -1.171143 -1.619566 20 1 0 -1.943286 1.172379 -1.619000 21 1 0 -0.970353 2.445266 0.306813 22 1 0 -3.112637 1.140637 -0.321736 23 1 0 -3.113223 -1.139063 -0.321396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244252 0.000000 3 C 2.244302 1.383435 0.000000 4 H 1.093542 3.089554 3.089496 0.000000 5 H 3.161369 1.081405 2.212368 4.046453 0.000000 6 H 3.161510 2.212288 1.081402 4.046445 2.692545 7 H 1.104523 2.862079 2.862176 1.807039 3.561595 8 O 1.420683 2.259587 1.392854 2.062501 3.257766 9 O 1.420322 1.392847 2.259446 2.062476 2.109921 10 C 3.696179 2.831742 3.157643 3.744864 3.464865 11 C 3.696279 3.157743 2.831604 3.744944 3.975607 12 C 3.936975 3.012724 2.301240 4.303303 3.701294 13 C 4.822929 3.202243 2.846060 5.377356 3.450984 14 C 4.822529 2.845576 3.201997 5.377065 2.777221 15 C 3.936643 2.301174 3.012634 4.303029 2.518191 16 H 3.832840 3.428076 3.898241 3.612170 4.079675 17 H 3.832889 3.898279 3.427800 3.612198 4.832064 18 H 4.312959 3.751316 2.703017 4.652784 4.484873 19 H 5.005277 3.334164 2.806188 5.721194 3.433487 20 H 5.003983 2.804847 3.333081 5.720095 2.339204 21 H 4.312536 2.703081 3.751335 4.652405 2.635682 22 H 5.826201 3.894494 4.280475 6.292660 3.756451 23 H 5.826411 4.280568 3.894998 6.292632 4.500340 6 7 8 9 10 6 H 0.000000 7 H 3.561841 0.000000 8 O 2.109961 2.075109 0.000000 9 O 3.257616 2.074684 2.288059 0.000000 10 C 3.975408 4.758060 3.555613 3.068237 0.000000 11 C 3.464567 4.758156 3.068047 3.555781 1.411452 12 C 2.518030 4.848748 2.932395 3.853834 2.401904 13 C 2.777665 5.638271 3.947171 4.375314 2.922425 14 C 3.450669 5.637799 4.375106 3.946748 2.518521 15 C 3.701171 4.848405 3.853681 2.932276 1.382782 16 H 4.831936 4.890608 4.011073 3.223612 1.087076 17 H 4.079245 4.890647 3.223221 4.011197 2.167309 18 H 2.635312 5.128273 3.069691 4.540197 3.385397 19 H 2.340523 5.652394 4.025729 4.644193 3.844703 20 H 3.432371 5.650952 4.643150 4.024504 3.387160 21 H 4.484915 5.127838 4.540097 3.069602 2.134938 22 H 4.500098 6.679770 5.405160 4.898723 3.005369 23 H 3.757211 6.680161 4.899080 5.405081 3.499246 11 12 13 14 15 11 C 0.000000 12 C 1.382753 0.000000 13 C 2.518410 1.514634 0.000000 14 C 2.922642 2.559497 1.557640 0.000000 15 C 2.401967 2.732821 2.559430 1.514626 0.000000 16 H 2.167294 3.377773 4.008966 3.491910 2.145447 17 H 1.087079 2.145444 3.491833 4.009194 3.377812 18 H 2.134957 1.088923 2.218829 3.541347 3.814588 19 H 3.387255 2.155800 1.098320 2.203782 3.324632 20 H 3.844496 3.324217 2.203791 1.098323 2.155753 21 H 3.385421 3.814611 3.541336 2.218806 1.088928 22 H 3.500185 3.280992 2.181324 1.098723 2.129121 23 H 3.004730 2.129021 1.098726 2.181311 3.280396 16 17 18 19 20 16 H 0.000000 17 H 2.490666 0.000000 18 H 4.268917 2.458182 0.000000 19 H 4.923084 4.289384 2.504907 0.000000 20 H 4.289314 4.922818 4.211187 2.343523 0.000000 21 H 2.458106 4.268899 4.890700 4.211768 2.505114 22 H 3.867036 4.542536 4.223632 2.896968 1.746792 23 H 4.541462 3.866472 2.586088 1.746819 2.897463 21 22 23 21 H 0.000000 22 H 2.585829 0.000000 23 H 4.223026 2.279700 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.588082 0.000014 0.206935 2 6 0 0.756088 0.691962 -0.889274 3 6 0 0.756070 -0.691473 -0.889637 4 1 0 2.857956 -0.000476 1.266654 5 1 0 0.451058 1.346795 -1.694002 6 1 0 0.450875 -1.345749 -1.694751 7 1 0 3.494195 0.000290 -0.424674 8 8 0 1.797285 -1.144121 -0.082776 9 8 0 1.797409 1.143938 -0.082185 10 6 0 -0.814371 0.705118 1.467047 11 6 0 -0.814432 -0.706335 1.466479 12 6 0 -1.103277 -1.366493 0.286323 13 6 0 -2.082857 -0.778372 -0.707986 14 6 0 -2.082349 0.779267 -0.707736 15 6 0 -1.102971 1.366328 0.287386 16 1 0 -0.371463 1.244360 2.300584 17 1 0 -0.371454 -1.246306 2.299510 18 1 0 -0.964464 -2.445415 0.237196 19 1 0 -1.883052 -1.171212 -1.713999 20 1 0 -1.881548 1.172310 -1.713475 21 1 0 -0.964040 2.445285 0.239294 22 1 0 -3.087475 1.140594 -0.450139 23 1 0 -3.088031 -1.139106 -0.449731 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534738 0.9988666 0.9272558 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 649.1253531942 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_B3LYP_631Gd_nopteigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001733 0.000102 -0.000117 Ang= 0.20 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586444 A.U. after 9 cycles NFock= 9 Conv=0.54D-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 0.000017470 -0.000114027 0.000017286 2 6 -0.000002743 -0.000052052 -0.000013980 3 6 -0.000027180 0.000019586 -0.000051189 4 1 0.000002085 0.000014185 0.000008833 5 1 -0.000009685 -0.000006477 0.000000573 6 1 -0.000004667 -0.000000916 -0.000001157 7 1 0.000014164 -0.000026889 0.000006053 8 8 0.000030028 0.000091933 0.000004797 9 8 -0.000038178 0.000071991 0.000029221 10 6 0.000000361 0.000010110 -0.000016484 11 6 0.000006733 -0.000000751 -0.000004912 12 6 -0.000000024 0.000003038 0.000004705 13 6 0.000005617 -0.000011075 -0.000004523 14 6 0.000001093 0.000005111 -0.000000997 15 6 -0.000001911 -0.000003296 0.000018080 16 1 0.000001547 0.000001524 -0.000001727 17 1 -0.000000819 0.000001555 -0.000001663 18 1 -0.000001882 -0.000001427 0.000008823 19 1 0.000003587 -0.000000082 0.000000301 20 1 -0.000000644 0.000000337 -0.000000959 21 1 0.000002389 -0.000000756 0.000003413 22 1 0.000001412 0.000001413 0.000000656 23 1 0.000001248 -0.000003036 -0.000005152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114027 RMS 0.000023995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079733 RMS 0.000012374 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03887 0.00060 0.00190 0.00318 0.00552 Eigenvalues --- 0.01342 0.01446 0.01492 0.01605 0.02302 Eigenvalues --- 0.02446 0.02552 0.02846 0.03212 0.03536 Eigenvalues --- 0.03634 0.04080 0.04362 0.04671 0.05185 Eigenvalues --- 0.05194 0.05474 0.07161 0.07212 0.07507 Eigenvalues --- 0.07533 0.07953 0.08525 0.09179 0.09526 Eigenvalues --- 0.09743 0.10200 0.10658 0.11040 0.11804 Eigenvalues --- 0.11868 0.12695 0.14574 0.18607 0.18973 Eigenvalues --- 0.23212 0.25515 0.25856 0.25894 0.28658 Eigenvalues --- 0.29301 0.29885 0.30412 0.31511 0.31913 Eigenvalues --- 0.31985 0.32767 0.33987 0.35269 0.35272 Eigenvalues --- 0.35974 0.36065 0.37486 0.38795 0.39133 Eigenvalues --- 0.41570 0.41607 0.43837 Eigenvectors required to have negative eigenvalues: R11 R8 D8 D10 D17 1 0.56502 0.55940 0.17470 -0.17367 -0.15510 D29 R5 D51 D45 D75 1 0.15459 -0.12311 0.11752 -0.11727 0.11235 RFO step: Lambda0=2.825173376D-09 Lambda=-2.39318771D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00073700 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06650 0.00001 0.00000 0.00006 0.00006 2.06655 R2 2.08725 0.00001 0.00000 0.00001 0.00001 2.08725 R3 2.68470 -0.00006 0.00000 -0.00044 -0.00044 2.68426 R4 2.68402 0.00008 0.00000 0.00053 0.00053 2.68455 R5 2.61431 -0.00004 0.00000 -0.00010 -0.00010 2.61422 R6 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R7 2.63210 0.00004 0.00000 0.00009 0.00009 2.63219 R8 4.34859 0.00000 0.00000 -0.00080 -0.00080 4.34778 R9 2.04355 0.00000 0.00000 -0.00002 -0.00002 2.04354 R10 2.63211 0.00001 0.00000 -0.00005 -0.00005 2.63206 R11 4.34871 0.00000 0.00000 0.00041 0.00041 4.34912 R12 2.66726 0.00000 0.00000 -0.00003 -0.00003 2.66723 R13 2.61308 -0.00002 0.00000 -0.00001 -0.00001 2.61307 R14 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R15 2.61303 0.00000 0.00000 0.00001 0.00001 2.61303 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.86224 -0.00001 0.00000 -0.00002 -0.00002 2.86222 R18 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R19 2.94351 0.00001 0.00000 0.00004 0.00004 2.94355 R20 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.86223 0.00000 0.00000 0.00003 0.00003 2.86225 R23 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R24 2.07629 0.00000 0.00000 0.00000 0.00000 2.07628 R25 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 A1 1.93018 -0.00001 0.00000 -0.00018 -0.00018 1.93000 A2 1.91200 0.00002 0.00000 0.00029 0.00029 1.91230 A3 1.91241 -0.00001 0.00000 -0.00028 -0.00028 1.91213 A4 1.91796 -0.00001 0.00000 -0.00007 -0.00007 1.91789 A5 1.91780 0.00003 0.00000 0.00021 0.00021 1.91801 A6 1.87260 -0.00003 0.00000 0.00003 0.00003 1.87263 A7 2.22099 -0.00001 0.00000 -0.00020 -0.00020 2.22078 A8 1.90145 0.00000 0.00000 0.00012 0.00012 1.90156 A9 1.86834 0.00001 0.00000 0.00020 0.00020 1.86855 A10 2.03262 0.00001 0.00000 -0.00007 -0.00007 2.03255 A11 1.54597 0.00000 0.00000 0.00012 0.00012 1.54609 A12 1.78503 -0.00002 0.00000 -0.00005 -0.00005 1.78498 A13 2.22084 0.00001 0.00000 0.00020 0.00020 2.22105 A14 1.90162 -0.00001 0.00000 -0.00003 -0.00003 1.90158 A15 1.86837 0.00000 0.00000 -0.00017 -0.00017 1.86821 A16 2.03268 0.00001 0.00000 -0.00007 -0.00007 2.03261 A17 1.54575 0.00000 0.00000 -0.00002 -0.00002 1.54572 A18 1.78508 -0.00002 0.00000 0.00000 0.00000 1.78508 A19 1.84680 0.00005 0.00000 0.00052 0.00052 1.84733 A20 1.84709 -0.00001 0.00000 0.00013 0.00013 1.84722 A21 2.06897 0.00000 0.00000 -0.00008 -0.00008 2.06889 A22 2.09021 0.00000 0.00000 0.00004 0.00004 2.09025 A23 2.09668 0.00000 0.00000 0.00003 0.00003 2.09670 A24 2.06892 0.00000 0.00000 0.00005 0.00005 2.06897 A25 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 A26 2.09671 0.00000 0.00000 -0.00003 -0.00003 2.09667 A27 1.69846 -0.00001 0.00000 -0.00001 -0.00001 1.69845 A28 1.64406 0.00000 0.00000 -0.00029 -0.00029 1.64377 A29 1.73613 0.00000 0.00000 0.00013 0.00013 1.73626 A30 2.10598 0.00000 0.00000 0.00011 0.00011 2.10610 A31 2.07706 0.00000 0.00000 -0.00009 -0.00009 2.07697 A32 2.02367 0.00000 0.00000 0.00005 0.00005 2.02372 A33 1.96923 0.00000 0.00000 -0.00006 -0.00006 1.96917 A34 1.92278 0.00000 0.00000 -0.00003 -0.00003 1.92275 A35 1.88587 0.00000 0.00000 0.00011 0.00011 1.88598 A36 1.93667 0.00000 0.00000 0.00002 0.00002 1.93668 A37 1.90560 0.00000 0.00000 0.00000 0.00000 1.90560 A38 1.83827 0.00000 0.00000 -0.00004 -0.00004 1.83823 A39 1.96916 0.00000 0.00000 0.00002 0.00002 1.96918 A40 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A41 1.90562 0.00000 0.00000 0.00000 0.00000 1.90561 A42 1.92272 0.00000 0.00000 0.00003 0.00003 1.92275 A43 1.88602 0.00000 0.00000 -0.00008 -0.00008 1.88595 A44 1.83823 0.00000 0.00000 0.00004 0.00004 1.83826 A45 1.69862 -0.00001 0.00000 0.00008 0.00008 1.69871 A46 1.64371 0.00000 0.00000 0.00032 0.00032 1.64403 A47 1.73626 0.00000 0.00000 -0.00012 -0.00012 1.73615 A48 2.10612 0.00000 0.00000 -0.00012 -0.00012 2.10600 A49 2.07698 0.00000 0.00000 -0.00002 -0.00002 2.07696 A50 2.02364 0.00000 0.00000 0.00003 0.00003 2.02367 D1 2.37777 -0.00001 0.00000 -0.00220 -0.00221 2.37557 D2 -1.78147 -0.00002 0.00000 -0.00228 -0.00228 -1.78375 D3 0.30304 0.00000 0.00000 -0.00205 -0.00205 0.30099 D4 -2.37752 0.00000 0.00000 0.00191 0.00191 -2.37561 D5 1.78156 -0.00001 0.00000 0.00217 0.00217 1.78373 D6 -0.30305 0.00001 0.00000 0.00212 0.00212 -0.30093 D7 -0.00014 0.00000 0.00000 -0.00046 -0.00046 -0.00061 D8 2.59238 0.00001 0.00000 -0.00029 -0.00029 2.59209 D9 -1.77256 -0.00001 0.00000 -0.00038 -0.00038 -1.77294 D10 -2.59247 -0.00001 0.00000 -0.00014 -0.00014 -2.59261 D11 0.00005 0.00000 0.00000 0.00003 0.00003 0.00008 D12 1.91830 -0.00002 0.00000 -0.00006 -0.00006 1.91824 D13 1.77261 0.00001 0.00000 -0.00023 -0.00023 1.77238 D14 -1.91805 0.00002 0.00000 -0.00006 -0.00006 -1.91811 D15 0.00020 0.00000 0.00000 -0.00015 -0.00015 0.00004 D16 0.18814 -0.00001 0.00000 -0.00134 -0.00134 0.18680 D17 -2.47076 -0.00001 0.00000 -0.00100 -0.00100 -2.47176 D18 2.16163 0.00000 0.00000 -0.00109 -0.00109 2.16054 D19 0.99627 0.00001 0.00000 0.00018 0.00018 0.99645 D20 -1.12733 0.00000 0.00000 0.00023 0.00023 -1.12709 D21 3.11048 0.00000 0.00000 0.00015 0.00015 3.11063 D22 -3.04004 0.00000 0.00000 0.00005 0.00005 -3.03999 D23 1.11955 0.00000 0.00000 0.00010 0.00010 1.11965 D24 -0.92582 -0.00001 0.00000 0.00002 0.00002 -0.92580 D25 -1.00164 0.00001 0.00000 0.00000 0.00000 -1.00164 D26 -3.12523 0.00000 0.00000 0.00005 0.00005 -3.12519 D27 1.11257 0.00000 0.00000 -0.00003 -0.00003 1.11254 D28 -0.18815 -0.00001 0.00000 0.00120 0.00120 -0.18695 D29 2.47084 0.00000 0.00000 0.00145 0.00145 2.47229 D30 -2.16177 0.00000 0.00000 0.00140 0.00140 -2.16036 D31 -0.99670 0.00001 0.00000 0.00021 0.00021 -0.99650 D32 1.12680 0.00001 0.00000 0.00026 0.00026 1.12706 D33 -3.11092 0.00001 0.00000 0.00027 0.00027 -3.11066 D34 3.03983 0.00000 0.00000 0.00003 0.00003 3.03987 D35 -1.11985 0.00000 0.00000 0.00009 0.00009 -1.11976 D36 0.92561 0.00000 0.00000 0.00010 0.00010 0.92571 D37 1.00143 -0.00001 0.00000 0.00011 0.00011 1.00153 D38 3.12493 -0.00001 0.00000 0.00016 0.00016 3.12509 D39 -1.11280 -0.00001 0.00000 0.00017 0.00017 -1.11263 D40 -0.00016 0.00000 0.00000 0.00004 0.00004 -0.00011 D41 2.89285 0.00000 0.00000 0.00016 0.00016 2.89301 D42 -2.89315 0.00000 0.00000 0.00008 0.00008 -2.89307 D43 -0.00014 0.00000 0.00000 0.00019 0.00019 0.00005 D44 -1.15223 0.00000 0.00000 -0.00012 -0.00012 -1.15235 D45 0.58090 0.00000 0.00000 0.00028 0.00028 0.58117 D46 -2.98722 0.00000 0.00000 -0.00003 -0.00003 -2.98725 D47 1.73981 0.00000 0.00000 -0.00015 -0.00015 1.73966 D48 -2.81024 0.00000 0.00000 0.00024 0.00024 -2.81000 D49 -0.09518 0.00000 0.00000 -0.00006 -0.00006 -0.09524 D50 1.15244 0.00000 0.00000 -0.00020 -0.00020 1.15224 D51 -0.58097 0.00000 0.00000 0.00012 0.00012 -0.58086 D52 2.98719 0.00000 0.00000 -0.00008 -0.00008 2.98711 D53 -1.73962 0.00000 0.00000 -0.00033 -0.00033 -1.73995 D54 2.81016 0.00000 0.00000 -0.00001 -0.00001 2.81015 D55 0.09514 0.00000 0.00000 -0.00021 -0.00021 0.09493 D56 -1.21301 0.00000 0.00000 -0.00049 -0.00049 -1.21349 D57 0.96201 0.00000 0.00000 -0.00053 -0.00053 0.96149 D58 2.96168 0.00000 0.00000 -0.00052 -0.00052 2.96115 D59 0.55092 -0.00001 0.00000 -0.00065 -0.00065 0.55026 D60 2.72594 0.00000 0.00000 -0.00069 -0.00069 2.72524 D61 -1.55759 0.00000 0.00000 -0.00069 -0.00069 -1.55827 D62 -3.00484 0.00000 0.00000 -0.00049 -0.00049 -3.00533 D63 -0.82982 0.00000 0.00000 -0.00053 -0.00053 -0.83035 D64 1.16985 0.00000 0.00000 -0.00053 -0.00053 1.16932 D65 -0.00061 0.00000 0.00000 0.00090 0.00090 0.00029 D66 2.16668 0.00000 0.00000 0.00095 0.00095 2.16763 D67 -2.09798 0.00000 0.00000 0.00099 0.00099 -2.09699 D68 -2.16802 0.00000 0.00000 0.00097 0.00097 -2.16706 D69 -0.00073 0.00000 0.00000 0.00102 0.00102 0.00028 D70 2.01779 0.00000 0.00000 0.00106 0.00106 2.01885 D71 2.09660 0.00000 0.00000 0.00100 0.00100 2.09760 D72 -2.01929 0.00000 0.00000 0.00105 0.00105 -2.01825 D73 -0.00077 0.00000 0.00000 0.00109 0.00109 0.00032 D74 1.21393 -0.00001 0.00000 -0.00053 -0.00053 1.21340 D75 -0.54999 0.00000 0.00000 -0.00080 -0.00080 -0.55079 D76 3.00573 0.00000 0.00000 -0.00049 -0.00049 3.00524 D77 -0.96101 0.00000 0.00000 -0.00055 -0.00055 -0.96156 D78 -2.72493 0.00000 0.00000 -0.00082 -0.00082 -2.72575 D79 0.83079 0.00000 0.00000 -0.00052 -0.00052 0.83027 D80 -2.96067 0.00000 0.00000 -0.00057 -0.00057 -2.96124 D81 1.55859 0.00000 0.00000 -0.00084 -0.00084 1.55775 D82 -1.16888 0.00000 0.00000 -0.00053 -0.00053 -1.16941 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004480 0.001800 NO RMS Displacement 0.000737 0.001200 YES Predicted change in Energy=-1.182268D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578889 -0.000258 0.173467 2 6 0 0.716562 0.691977 -0.870977 3 6 0 0.716623 -0.691406 -0.871628 4 1 0 2.877013 -0.000654 1.225619 5 1 0 0.388584 1.346780 -1.666657 6 1 0 0.388289 -1.345708 -1.667553 7 1 0 3.467907 -0.000077 -0.481992 8 8 0 1.780698 -1.144095 -0.095238 9 8 0 1.780719 1.144026 -0.094206 10 6 0 -0.785053 0.705178 1.529470 11 6 0 -0.785348 -0.706259 1.528973 12 6 0 -1.108138 -1.366492 0.357685 13 6 0 -2.115714 -0.778391 -0.608240 14 6 0 -2.115486 0.779271 -0.607589 15 6 0 -1.107452 1.366288 0.358543 16 1 0 -0.318197 1.244426 2.349832 17 1 0 -0.318755 -1.246271 2.348987 18 1 0 -0.970843 -2.445431 0.304756 19 1 0 -1.944447 -1.170949 -1.619614 20 1 0 -1.944390 1.172609 -1.618687 21 1 0 -0.969838 2.445223 0.306369 22 1 0 -3.112667 1.140333 -0.320441 23 1 0 -3.113100 -1.139389 -0.321710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244619 0.000000 3 C 2.244536 1.383383 0.000000 4 H 1.093574 3.089175 3.089153 0.000000 5 H 3.161961 1.081407 2.212211 4.046370 0.000000 6 H 3.162011 2.212342 1.081393 4.046401 2.692488 7 H 1.104526 2.863590 2.863445 1.806957 3.563661 8 O 1.420449 2.259495 1.392826 2.062530 3.257575 9 O 1.420603 1.392893 2.259534 2.062545 2.109916 10 C 3.694928 2.831461 3.157649 3.741825 3.464722 11 C 3.695122 3.157619 2.831788 3.742030 3.975567 12 C 3.936331 3.012713 2.301457 4.301192 3.701348 13 C 4.822433 3.202000 2.845887 5.375429 3.450812 14 C 4.822331 2.845609 3.202101 5.375312 2.777420 15 C 3.935837 2.300748 3.012419 4.300734 2.517923 16 H 3.831308 3.427760 3.898218 3.608801 4.079485 17 H 3.831681 3.898314 3.428154 3.609217 4.832145 18 H 4.312390 3.751402 2.703336 4.650905 4.485016 19 H 5.004621 3.333455 2.805484 5.719390 3.432814 20 H 5.004746 2.805484 3.333712 5.719488 2.339958 21 H 4.311787 2.702584 3.751036 4.650333 2.635284 22 H 5.825694 3.894497 4.280483 6.290343 3.756817 23 H 5.825939 4.280410 3.894852 6.290659 4.500190 6 7 8 9 10 6 H 0.000000 7 H 3.563751 0.000000 8 O 2.109887 2.074857 0.000000 9 O 3.257768 2.075079 2.288122 0.000000 10 C 3.975402 4.757209 3.555639 3.067914 0.000000 11 C 3.464693 4.757399 3.068282 3.555694 1.411437 12 C 2.518197 4.848952 2.932571 3.853881 2.401933 13 C 2.777414 5.639019 3.947016 4.375169 2.922574 14 C 3.450790 5.638922 4.375168 3.946773 2.518444 15 C 3.700977 4.848439 3.853486 2.931878 1.382779 16 H 4.831905 4.889029 4.011080 3.223174 1.087077 17 H 4.079509 4.889402 3.223721 4.011297 2.167301 18 H 2.635647 5.128472 3.069926 4.540315 3.385377 19 H 2.339765 5.653203 4.025065 4.643581 3.844578 20 H 3.433031 5.653337 4.643737 4.025083 3.387247 21 H 4.484645 5.127825 4.539818 3.069061 2.134919 22 H 4.500201 6.680613 5.405030 4.898614 3.004882 23 H 3.756806 6.680821 4.899037 5.405109 3.499871 11 12 13 14 15 11 C 0.000000 12 C 1.382757 0.000000 13 C 2.518483 1.514624 0.000000 14 C 2.922493 2.559454 1.557662 0.000000 15 C 2.401897 2.732781 2.559474 1.514639 0.000000 16 H 2.167305 3.377803 4.009121 3.491841 2.145462 17 H 1.087080 2.145428 3.491871 4.009040 3.377777 18 H 2.134908 1.088926 2.218854 3.541367 3.814545 19 H 3.387189 2.155774 1.098322 2.203817 3.324340 20 H 3.844644 3.324515 2.203805 1.098321 2.155786 21 H 3.385356 3.814569 3.541360 2.218834 1.088927 22 H 3.499521 3.280574 2.181340 1.098721 2.129076 23 H 3.005172 2.129091 1.098725 2.181334 3.280821 16 17 18 19 20 16 H 0.000000 17 H 2.490697 0.000000 18 H 4.268879 2.458064 0.000000 19 H 4.922929 4.289329 2.505076 0.000000 20 H 4.289383 4.923018 4.211608 2.343559 0.000000 21 H 2.458107 4.268879 4.890654 4.211411 2.505023 22 H 3.866556 4.541769 4.223267 2.897346 1.746813 23 H 4.542157 3.866834 2.586014 1.746797 2.897131 21 22 23 21 H 0.000000 22 H 2.585991 0.000000 23 H 4.223447 2.279722 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.587544 -0.000139 0.207727 2 6 0 0.755814 0.691703 -0.889741 3 6 0 0.755919 -0.691680 -0.889937 4 1 0 2.855476 -0.000182 1.267970 5 1 0 0.450698 1.346235 -1.694684 6 1 0 0.450479 -1.346252 -1.694706 7 1 0 3.494931 -0.000147 -0.422056 8 8 0 1.797379 -1.144086 -0.083305 9 8 0 1.797328 1.144035 -0.083023 10 6 0 -0.813792 0.705646 1.466805 11 6 0 -0.814045 -0.705791 1.466763 12 6 0 -1.103216 -1.366417 0.286944 13 6 0 -2.082787 -0.778659 -0.707575 14 6 0 -2.082607 0.779003 -0.707427 15 6 0 -1.102607 1.366364 0.286926 16 1 0 -0.370582 1.245175 2.299998 17 1 0 -0.371069 -1.245522 2.299953 18 1 0 -0.964445 -2.445368 0.238315 19 1 0 -1.882678 -1.171544 -1.713512 20 1 0 -1.882691 1.172015 -1.713352 21 1 0 -0.963578 2.445286 0.238353 22 1 0 -3.087594 1.140130 -0.449015 23 1 0 -3.087947 -1.139592 -0.449548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533726 0.9989769 0.9273734 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 649.1350052332 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_B3LYP_631Gd_nopteigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000142 -0.000048 -0.000002 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586527 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001348 0.000057817 -0.000001263 2 6 0.000016532 0.000013221 -0.000010027 3 6 0.000001975 0.000001786 0.000001572 4 1 -0.000002565 -0.000006228 0.000003218 5 1 -0.000003641 0.000000497 0.000001376 6 1 0.000005203 0.000004140 -0.000003973 7 1 -0.000001359 0.000013167 0.000000789 8 8 -0.000033347 -0.000042553 0.000014196 9 8 0.000008885 -0.000041839 -0.000001282 10 6 0.000002141 0.000001739 -0.000000654 11 6 -0.000000290 -0.000003023 0.000001055 12 6 0.000003858 -0.000002364 0.000002692 13 6 0.000002447 -0.000000013 -0.000001383 14 6 0.000002953 0.000001115 -0.000002641 15 6 -0.000006286 0.000003121 0.000002534 16 1 0.000001179 -0.000000579 -0.000001182 17 1 0.000002025 0.000000634 -0.000001653 18 1 -0.000003880 -0.000000625 0.000000765 19 1 0.000001532 0.000000599 -0.000001057 20 1 0.000001282 -0.000000713 -0.000000931 21 1 -0.000001350 0.000000481 0.000001502 22 1 0.000000199 0.000000981 -0.000001996 23 1 0.000001160 -0.000001362 -0.000001658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057817 RMS 0.000011636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038814 RMS 0.000005528 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03881 0.00052 0.00122 0.00352 0.00545 Eigenvalues --- 0.01341 0.01446 0.01492 0.01606 0.02302 Eigenvalues --- 0.02445 0.02550 0.02837 0.03210 0.03532 Eigenvalues --- 0.03633 0.04080 0.04362 0.04673 0.05178 Eigenvalues --- 0.05195 0.05473 0.07094 0.07210 0.07507 Eigenvalues --- 0.07515 0.07955 0.08525 0.09169 0.09530 Eigenvalues --- 0.09767 0.10223 0.10659 0.11068 0.11805 Eigenvalues --- 0.11868 0.12697 0.14574 0.18612 0.18965 Eigenvalues --- 0.23267 0.25513 0.25875 0.25894 0.28658 Eigenvalues --- 0.29310 0.29885 0.30412 0.31511 0.31913 Eigenvalues --- 0.31978 0.32772 0.33992 0.35269 0.35272 Eigenvalues --- 0.35974 0.36065 0.37524 0.38795 0.39142 Eigenvalues --- 0.41570 0.41610 0.43836 Eigenvectors required to have negative eigenvalues: R11 R8 D10 D8 D29 1 0.56736 0.55723 -0.17465 0.17326 0.15685 D17 R5 D51 D45 D13 1 -0.15514 -0.12300 0.11812 -0.11635 -0.11368 RFO step: Lambda0=2.103392772D-10 Lambda=-4.15911111D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017118 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 2.06655 0.00000 0.00000 0.00000 0.00000 2.06656 R2 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R3 2.68426 0.00004 0.00000 0.00023 0.00023 2.68449 R4 2.68455 -0.00004 0.00000 -0.00022 -0.00022 2.68433 R5 2.61422 0.00000 0.00000 0.00002 0.00002 2.61424 R6 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04356 R7 2.63219 -0.00002 0.00000 -0.00006 -0.00006 2.63212 R8 4.34778 0.00000 0.00000 0.00034 0.00034 4.34813 R9 2.04354 0.00000 0.00000 0.00001 0.00001 2.04355 R10 2.63206 0.00000 0.00000 0.00003 0.00003 2.63209 R11 4.34912 0.00000 0.00000 -0.00048 -0.00048 4.34865 R12 2.66723 0.00000 0.00000 0.00000 0.00000 2.66723 R13 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61307 R14 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R15 2.61303 0.00000 0.00000 0.00002 0.00002 2.61305 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.86222 0.00000 0.00000 0.00001 0.00001 2.86223 R18 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R19 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R20 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.86225 0.00000 0.00000 -0.00001 -0.00001 2.86224 R23 2.07553 0.00000 0.00000 0.00000 0.00000 2.07552 R24 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R25 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 A1 1.93000 0.00000 0.00000 0.00003 0.00003 1.93003 A2 1.91230 -0.00001 0.00000 -0.00014 -0.00014 1.91216 A3 1.91213 0.00000 0.00000 0.00012 0.00012 1.91225 A4 1.91789 0.00001 0.00000 0.00007 0.00007 1.91795 A5 1.91801 -0.00001 0.00000 -0.00008 -0.00008 1.91793 A6 1.87263 0.00000 0.00000 0.00001 0.00001 1.87263 A7 2.22078 0.00000 0.00000 0.00010 0.00010 2.22088 A8 1.90156 0.00000 0.00000 -0.00001 -0.00001 1.90155 A9 1.86855 0.00000 0.00000 -0.00011 -0.00011 1.86844 A10 2.03255 0.00000 0.00000 0.00003 0.00003 2.03258 A11 1.54609 0.00000 0.00000 -0.00002 -0.00002 1.54607 A12 1.78498 -0.00001 0.00000 -0.00009 -0.00009 1.78489 A13 2.22105 0.00000 0.00000 -0.00014 -0.00014 2.22091 A14 1.90158 0.00000 0.00000 0.00001 0.00001 1.90159 A15 1.86821 0.00000 0.00000 0.00011 0.00011 1.86832 A16 2.03261 0.00000 0.00000 -0.00001 -0.00001 2.03261 A17 1.54572 0.00000 0.00000 0.00020 0.00020 1.54592 A18 1.78508 -0.00001 0.00000 -0.00009 -0.00009 1.78499 A19 1.84733 -0.00002 0.00000 -0.00007 -0.00007 1.84726 A20 1.84722 0.00001 0.00000 0.00011 0.00011 1.84732 A21 2.06889 0.00000 0.00000 0.00002 0.00002 2.06891 A22 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09025 A23 2.09670 0.00000 0.00000 -0.00001 -0.00001 2.09669 A24 2.06897 0.00000 0.00000 -0.00002 -0.00002 2.06895 A25 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A26 2.09667 0.00000 0.00000 -0.00001 -0.00001 2.09667 A27 1.69845 0.00000 0.00000 0.00001 0.00001 1.69847 A28 1.64377 0.00000 0.00000 0.00005 0.00005 1.64382 A29 1.73626 0.00000 0.00000 0.00004 0.00004 1.73630 A30 2.10610 0.00000 0.00000 0.00002 0.00002 2.10611 A31 2.07697 0.00000 0.00000 -0.00001 -0.00001 2.07696 A32 2.02372 0.00000 0.00000 -0.00004 -0.00004 2.02368 A33 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A34 1.92275 0.00000 0.00000 -0.00002 -0.00002 1.92273 A35 1.88598 0.00000 0.00000 0.00001 0.00001 1.88599 A36 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93668 A37 1.90560 0.00000 0.00000 0.00002 0.00002 1.90562 A38 1.83823 0.00000 0.00000 0.00000 0.00000 1.83823 A39 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A40 1.93667 0.00000 0.00000 0.00000 0.00000 1.93666 A41 1.90561 0.00000 0.00000 0.00000 0.00000 1.90562 A42 1.92275 0.00000 0.00000 0.00001 0.00001 1.92276 A43 1.88595 0.00000 0.00000 0.00000 0.00000 1.88594 A44 1.83826 0.00000 0.00000 0.00000 0.00000 1.83826 A45 1.69871 0.00000 0.00000 -0.00010 -0.00010 1.69861 A46 1.64403 0.00000 0.00000 -0.00002 -0.00002 1.64400 A47 1.73615 0.00000 0.00000 0.00003 0.00003 1.73618 A48 2.10600 0.00000 0.00000 0.00001 0.00001 2.10601 A49 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A50 2.02367 0.00000 0.00000 0.00002 0.00002 2.02369 D1 2.37557 0.00000 0.00000 -0.00006 -0.00006 2.37551 D2 -1.78375 0.00001 0.00000 -0.00007 -0.00007 -1.78382 D3 0.30099 0.00000 0.00000 -0.00012 -0.00012 0.30087 D4 -2.37561 0.00000 0.00000 0.00023 0.00023 -2.37538 D5 1.78373 0.00001 0.00000 0.00018 0.00018 1.78391 D6 -0.30093 0.00000 0.00000 0.00013 0.00013 -0.30080 D7 -0.00061 0.00000 0.00000 0.00053 0.00053 -0.00008 D8 2.59209 0.00001 0.00000 0.00028 0.00028 2.59236 D9 -1.77294 0.00000 0.00000 0.00023 0.00023 -1.77271 D10 -2.59261 0.00000 0.00000 0.00030 0.00030 -2.59231 D11 0.00008 0.00000 0.00000 0.00005 0.00005 0.00014 D12 1.91824 -0.00001 0.00000 0.00001 0.00001 1.91825 D13 1.77238 0.00001 0.00000 0.00046 0.00046 1.77284 D14 -1.91811 0.00001 0.00000 0.00021 0.00021 -1.91790 D15 0.00004 0.00000 0.00000 0.00016 0.00016 0.00021 D16 0.18680 0.00000 0.00000 -0.00010 -0.00010 0.18670 D17 -2.47176 0.00000 0.00000 -0.00032 -0.00032 -2.47209 D18 2.16054 0.00000 0.00000 -0.00026 -0.00026 2.16027 D19 0.99645 0.00000 0.00000 -0.00013 -0.00013 0.99632 D20 -1.12709 0.00000 0.00000 -0.00013 -0.00013 -1.12722 D21 3.11063 0.00000 0.00000 -0.00015 -0.00015 3.11049 D22 -3.03999 0.00000 0.00000 -0.00006 -0.00006 -3.04005 D23 1.11965 0.00000 0.00000 -0.00005 -0.00005 1.11960 D24 -0.92580 0.00000 0.00000 -0.00007 -0.00007 -0.92588 D25 -1.00164 0.00000 0.00000 -0.00005 -0.00005 -1.00169 D26 -3.12519 0.00000 0.00000 -0.00004 -0.00004 -3.12523 D27 1.11254 0.00000 0.00000 -0.00006 -0.00006 1.11248 D28 -0.18695 0.00000 0.00000 0.00006 0.00006 -0.18689 D29 2.47229 0.00000 0.00000 -0.00021 -0.00021 2.47208 D30 -2.16036 0.00000 0.00000 -0.00003 -0.00003 -2.16040 D31 -0.99650 0.00000 0.00000 -0.00017 -0.00017 -0.99667 D32 1.12706 0.00000 0.00000 -0.00014 -0.00014 1.12692 D33 -3.11066 0.00000 0.00000 -0.00017 -0.00017 -3.11083 D34 3.03987 0.00000 0.00000 -0.00012 -0.00012 3.03974 D35 -1.11976 0.00000 0.00000 -0.00009 -0.00009 -1.11985 D36 0.92571 0.00000 0.00000 -0.00012 -0.00012 0.92559 D37 1.00153 0.00000 0.00000 -0.00016 -0.00016 1.00138 D38 3.12509 0.00000 0.00000 -0.00013 -0.00013 3.12496 D39 -1.11263 0.00000 0.00000 -0.00015 -0.00015 -1.11278 D40 -0.00011 0.00000 0.00000 0.00017 0.00017 0.00006 D41 2.89301 0.00000 0.00000 0.00003 0.00003 2.89303 D42 -2.89307 0.00000 0.00000 0.00015 0.00015 -2.89292 D43 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D44 -1.15235 0.00000 0.00000 -0.00003 -0.00003 -1.15238 D45 0.58117 0.00000 0.00000 -0.00011 -0.00011 0.58106 D46 -2.98725 0.00000 0.00000 -0.00001 -0.00001 -2.98726 D47 1.73966 0.00000 0.00000 -0.00001 -0.00001 1.73965 D48 -2.81000 0.00000 0.00000 -0.00009 -0.00009 -2.81009 D49 -0.09524 0.00000 0.00000 0.00001 0.00001 -0.09523 D50 1.15224 0.00000 0.00000 0.00002 0.00002 1.15225 D51 -0.58086 0.00000 0.00000 -0.00005 -0.00005 -0.58091 D52 2.98711 0.00000 0.00000 0.00007 0.00007 2.98718 D53 -1.73995 0.00000 0.00000 0.00016 0.00016 -1.73978 D54 2.81015 0.00000 0.00000 0.00009 0.00009 2.81024 D55 0.09493 0.00000 0.00000 0.00021 0.00021 0.09515 D56 -1.21349 0.00000 0.00000 -0.00017 -0.00017 -1.21366 D57 0.96149 0.00000 0.00000 -0.00020 -0.00020 0.96129 D58 2.96115 0.00000 0.00000 -0.00020 -0.00020 2.96095 D59 0.55026 0.00000 0.00000 -0.00012 -0.00012 0.55015 D60 2.72524 0.00000 0.00000 -0.00014 -0.00015 2.72510 D61 -1.55827 0.00000 0.00000 -0.00015 -0.00015 -1.55842 D62 -3.00533 0.00000 0.00000 -0.00023 -0.00023 -3.00555 D63 -0.83035 0.00000 0.00000 -0.00026 -0.00026 -0.83060 D64 1.16932 0.00000 0.00000 -0.00026 -0.00026 1.16906 D65 0.00029 0.00000 0.00000 0.00016 0.00016 0.00045 D66 2.16763 0.00000 0.00000 0.00017 0.00017 2.16780 D67 -2.09699 0.00000 0.00000 0.00017 0.00017 -2.09683 D68 -2.16706 0.00000 0.00000 0.00020 0.00020 -2.16686 D69 0.00028 0.00000 0.00000 0.00021 0.00021 0.00049 D70 2.01885 0.00000 0.00000 0.00020 0.00020 2.01905 D71 2.09760 0.00000 0.00000 0.00019 0.00019 2.09779 D72 -2.01825 0.00000 0.00000 0.00020 0.00020 -2.01804 D73 0.00032 0.00000 0.00000 0.00020 0.00020 0.00052 D74 1.21340 0.00000 0.00000 -0.00019 -0.00019 1.21322 D75 -0.55079 0.00000 0.00000 -0.00006 -0.00006 -0.55085 D76 3.00524 0.00000 0.00000 -0.00016 -0.00016 3.00508 D77 -0.96156 0.00000 0.00000 -0.00019 -0.00019 -0.96175 D78 -2.72575 0.00000 0.00000 -0.00006 -0.00006 -2.72582 D79 0.83027 0.00000 0.00000 -0.00016 -0.00016 0.83011 D80 -2.96124 0.00000 0.00000 -0.00019 -0.00019 -2.96143 D81 1.55775 0.00000 0.00000 -0.00006 -0.00006 1.55769 D82 -1.16941 0.00000 0.00000 -0.00016 -0.00016 -1.16957 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000702 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-2.069011D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0936 -DE/DX = 0.0 ! ! R2 R(1,7) 1.1045 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4204 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4206 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3834 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0814 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,15) 2.3007 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0814 -DE/DX = 0.0 ! ! R10 R(3,8) 1.3928 -DE/DX = 0.0 ! ! R11 R(3,12) 2.3015 -DE/DX = 0.0 ! ! R12 R(10,11) 1.4114 -DE/DX = 0.0 ! ! R13 R(10,15) 1.3828 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0871 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3828 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0871 -DE/DX = 0.0 ! ! R17 R(12,13) 1.5146 -DE/DX = 0.0 ! ! R18 R(12,18) 1.0889 -DE/DX = 0.0 ! ! R19 R(13,14) 1.5577 -DE/DX = 0.0 ! ! R20 R(13,19) 1.0983 -DE/DX = 0.0 ! ! R21 R(13,23) 1.0987 -DE/DX = 0.0 ! ! R22 R(14,15) 1.5146 -DE/DX = 0.0 ! ! R23 R(14,20) 1.0983 -DE/DX = 0.0 ! ! R24 R(14,22) 1.0987 -DE/DX = 0.0 ! ! R25 R(15,21) 1.0889 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.5809 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.5666 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.5571 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.8868 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.894 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.2936 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.2416 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.9515 -DE/DX = 0.0 ! ! A9 A(3,2,15) 107.0598 -DE/DX = 0.0 ! ! A10 A(5,2,9) 116.4565 -DE/DX = 0.0 ! ! A11 A(5,2,15) 88.5842 -DE/DX = 0.0 ! ! A12 A(9,2,15) 102.2719 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.2567 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9527 -DE/DX = 0.0 ! ! A15 A(2,3,12) 107.0403 -DE/DX = 0.0 ! ! A16 A(6,3,8) 116.4602 -DE/DX = 0.0 ! ! A17 A(6,3,12) 88.5633 -DE/DX = 0.0 ! ! A18 A(8,3,12) 102.2776 -DE/DX = 0.0 ! ! A19 A(1,8,3) 105.844 -DE/DX = 0.0 ! ! A20 A(1,9,2) 105.8377 -DE/DX = 0.0 ! ! A21 A(11,10,15) 118.5389 -DE/DX = 0.0 ! ! A22 A(11,10,16) 119.7627 -DE/DX = 0.0 ! ! A23 A(15,10,16) 120.1322 -DE/DX = 0.0 ! ! A24 A(10,11,12) 118.5433 -DE/DX = 0.0 ! ! A25 A(10,11,17) 119.7621 -DE/DX = 0.0 ! ! A26 A(12,11,17) 120.1306 -DE/DX = 0.0 ! ! A27 A(3,12,11) 97.3143 -DE/DX = 0.0 ! ! A28 A(3,12,13) 94.181 -DE/DX = 0.0 ! ! A29 A(3,12,18) 99.4804 -DE/DX = 0.0 ! ! A30 A(11,12,13) 120.6704 -DE/DX = 0.0 ! ! A31 A(11,12,18) 119.0018 -DE/DX = 0.0 ! ! A32 A(13,12,18) 115.9507 -DE/DX = 0.0 ! ! A33 A(12,13,14) 112.825 -DE/DX = 0.0 ! ! A34 A(12,13,19) 110.1656 -DE/DX = 0.0 ! ! A35 A(12,13,23) 108.0586 -DE/DX = 0.0 ! ! A36 A(14,13,19) 110.9639 -DE/DX = 0.0 ! ! A37 A(14,13,23) 109.1829 -DE/DX = 0.0 ! ! A38 A(19,13,23) 105.3229 -DE/DX = 0.0 ! ! A39 A(13,14,15) 112.8255 -DE/DX = 0.0 ! ! A40 A(13,14,20) 110.963 -DE/DX = 0.0 ! ! A41 A(13,14,22) 109.1836 -DE/DX = 0.0 ! ! A42 A(15,14,20) 110.1656 -DE/DX = 0.0 ! ! A43 A(15,14,22) 108.0567 -DE/DX = 0.0 ! ! A44 A(20,14,22) 105.3247 -DE/DX = 0.0 ! ! A45 A(2,15,10) 97.3287 -DE/DX = 0.0 ! ! A46 A(2,15,14) 94.1957 -DE/DX = 0.0 ! ! A47 A(2,15,21) 99.474 -DE/DX = 0.0 ! ! A48 A(10,15,14) 120.6647 -DE/DX = 0.0 ! ! A49 A(10,15,21) 119.0009 -DE/DX = 0.0 ! ! A50 A(14,15,21) 115.9477 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 136.1101 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -102.2013 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) 17.2455 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -136.1127 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 102.2003 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) -17.2419 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.0348 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 148.5157 -DE/DX = 0.0 ! ! D9 D(5,2,3,12) -101.5822 -DE/DX = 0.0 ! ! D10 D(9,2,3,6) -148.5458 -DE/DX = 0.0 ! ! D11 D(9,2,3,8) 0.0046 -DE/DX = 0.0 ! ! D12 D(9,2,3,12) 109.9068 -DE/DX = 0.0 ! ! D13 D(15,2,3,6) 101.5499 -DE/DX = 0.0 ! ! D14 D(15,2,3,8) -109.8997 -DE/DX = 0.0 ! ! D15 D(15,2,3,12) 0.0025 -DE/DX = 0.0 ! ! D16 D(3,2,9,1) 10.7026 -DE/DX = 0.0 ! ! D17 D(5,2,9,1) -141.6216 -DE/DX = 0.0 ! ! D18 D(15,2,9,1) 123.7897 -DE/DX = 0.0 ! ! D19 D(3,2,15,10) 57.0925 -DE/DX = 0.0 ! ! D20 D(3,2,15,14) -64.5778 -DE/DX = 0.0 ! ! D21 D(3,2,15,21) 178.2262 -DE/DX = 0.0 ! ! D22 D(5,2,15,10) -174.1784 -DE/DX = 0.0 ! ! D23 D(5,2,15,14) 64.1514 -DE/DX = 0.0 ! ! D24 D(5,2,15,21) -53.0446 -DE/DX = 0.0 ! ! D25 D(9,2,15,10) -57.3897 -DE/DX = 0.0 ! ! D26 D(9,2,15,14) -179.06 -DE/DX = 0.0 ! ! D27 D(9,2,15,21) 63.744 -DE/DX = 0.0 ! ! D28 D(2,3,8,1) -10.7115 -DE/DX = 0.0 ! ! D29 D(6,3,8,1) 141.6516 -DE/DX = 0.0 ! ! D30 D(12,3,8,1) -123.7797 -DE/DX = 0.0 ! ! D31 D(2,3,12,11) -57.095 -DE/DX = 0.0 ! ! D32 D(2,3,12,13) 64.5758 -DE/DX = 0.0 ! ! D33 D(2,3,12,18) -178.2274 -DE/DX = 0.0 ! ! D34 D(6,3,12,11) 174.1716 -DE/DX = 0.0 ! ! D35 D(6,3,12,13) -64.1575 -DE/DX = 0.0 ! ! D36 D(6,3,12,18) 53.0392 -DE/DX = 0.0 ! ! D37 D(8,3,12,11) 57.3836 -DE/DX = 0.0 ! ! D38 D(8,3,12,13) 179.0544 -DE/DX = 0.0 ! ! D39 D(8,3,12,18) -63.7488 -DE/DX = 0.0 ! ! D40 D(15,10,11,12) -0.0065 -DE/DX = 0.0 ! ! D41 D(15,10,11,17) 165.7571 -DE/DX = 0.0 ! ! D42 D(16,10,11,12) -165.7608 -DE/DX = 0.0 ! ! D43 D(16,10,11,17) 0.0029 -DE/DX = 0.0 ! ! D44 D(11,10,15,2) -66.025 -DE/DX = 0.0 ! ! D45 D(11,10,15,14) 33.2988 -DE/DX = 0.0 ! ! D46 D(11,10,15,21) -171.1568 -DE/DX = 0.0 ! ! D47 D(16,10,15,2) 99.675 -DE/DX = 0.0 ! ! D48 D(16,10,15,14) -161.0011 -DE/DX = 0.0 ! ! D49 D(16,10,15,21) -5.4568 -DE/DX = 0.0 ! ! D50 D(10,11,12,3) 66.0182 -DE/DX = 0.0 ! ! D51 D(10,11,12,13) -33.2805 -DE/DX = 0.0 ! ! D52 D(10,11,12,18) 171.149 -DE/DX = 0.0 ! ! D53 D(17,11,12,3) -99.6915 -DE/DX = 0.0 ! ! D54 D(17,11,12,13) 161.0097 -DE/DX = 0.0 ! ! D55 D(17,11,12,18) 5.4393 -DE/DX = 0.0 ! ! D56 D(3,12,13,14) -69.528 -DE/DX = 0.0 ! ! D57 D(3,12,13,19) 55.0892 -DE/DX = 0.0 ! ! D58 D(3,12,13,23) 169.6616 -DE/DX = 0.0 ! ! D59 D(11,12,13,14) 31.5279 -DE/DX = 0.0 ! ! D60 D(11,12,13,19) 156.145 -DE/DX = 0.0 ! ! D61 D(11,12,13,23) -89.2826 -DE/DX = 0.0 ! ! D62 D(18,12,13,14) -172.1926 -DE/DX = 0.0 ! ! D63 D(18,12,13,19) -47.5755 -DE/DX = 0.0 ! ! D64 D(18,12,13,23) 66.9969 -DE/DX = 0.0 ! ! D65 D(12,13,14,15) 0.0166 -DE/DX = 0.0 ! ! D66 D(12,13,14,20) 124.1959 -DE/DX = 0.0 ! ! D67 D(12,13,14,22) -120.1488 -DE/DX = 0.0 ! ! D68 D(19,13,14,15) -124.1631 -DE/DX = 0.0 ! ! D69 D(19,13,14,20) 0.0162 -DE/DX = 0.0 ! ! D70 D(19,13,14,22) 115.6715 -DE/DX = 0.0 ! ! D71 D(23,13,14,15) 120.1836 -DE/DX = 0.0 ! ! D72 D(23,13,14,20) -115.637 -DE/DX = 0.0 ! ! D73 D(23,13,14,22) 0.0182 -DE/DX = 0.0 ! ! D74 D(13,14,15,2) 69.523 -DE/DX = 0.0 ! ! D75 D(13,14,15,10) -31.5578 -DE/DX = 0.0 ! ! D76 D(13,14,15,21) 172.1875 -DE/DX = 0.0 ! ! D77 D(20,14,15,2) -55.0933 -DE/DX = 0.0 ! ! D78 D(20,14,15,10) -156.1741 -DE/DX = 0.0 ! ! D79 D(20,14,15,21) 47.5712 -DE/DX = 0.0 ! ! D80 D(22,14,15,2) -169.6667 -DE/DX = 0.0 ! ! D81 D(22,14,15,10) 89.2525 -DE/DX = 0.0 ! ! D82 D(22,14,15,21) -67.0022 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578889 -0.000258 0.173467 2 6 0 0.716562 0.691977 -0.870977 3 6 0 0.716623 -0.691406 -0.871628 4 1 0 2.877013 -0.000654 1.225619 5 1 0 0.388584 1.346780 -1.666657 6 1 0 0.388289 -1.345708 -1.667553 7 1 0 3.467907 -0.000077 -0.481992 8 8 0 1.780698 -1.144095 -0.095238 9 8 0 1.780719 1.144026 -0.094206 10 6 0 -0.785053 0.705178 1.529470 11 6 0 -0.785348 -0.706259 1.528973 12 6 0 -1.108138 -1.366492 0.357685 13 6 0 -2.115714 -0.778391 -0.608240 14 6 0 -2.115486 0.779271 -0.607589 15 6 0 -1.107452 1.366288 0.358543 16 1 0 -0.318197 1.244426 2.349832 17 1 0 -0.318755 -1.246271 2.348987 18 1 0 -0.970843 -2.445431 0.304756 19 1 0 -1.944447 -1.170949 -1.619614 20 1 0 -1.944390 1.172609 -1.618687 21 1 0 -0.969838 2.445223 0.306369 22 1 0 -3.112667 1.140333 -0.320441 23 1 0 -3.113100 -1.139389 -0.321710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244619 0.000000 3 C 2.244536 1.383383 0.000000 4 H 1.093574 3.089175 3.089153 0.000000 5 H 3.161961 1.081407 2.212211 4.046370 0.000000 6 H 3.162011 2.212342 1.081393 4.046401 2.692488 7 H 1.104526 2.863590 2.863445 1.806957 3.563661 8 O 1.420449 2.259495 1.392826 2.062530 3.257575 9 O 1.420603 1.392893 2.259534 2.062545 2.109916 10 C 3.694928 2.831461 3.157649 3.741825 3.464722 11 C 3.695122 3.157619 2.831788 3.742030 3.975567 12 C 3.936331 3.012713 2.301457 4.301192 3.701348 13 C 4.822433 3.202000 2.845887 5.375429 3.450812 14 C 4.822331 2.845609 3.202101 5.375312 2.777420 15 C 3.935837 2.300748 3.012419 4.300734 2.517923 16 H 3.831308 3.427760 3.898218 3.608801 4.079485 17 H 3.831681 3.898314 3.428154 3.609217 4.832145 18 H 4.312390 3.751402 2.703336 4.650905 4.485016 19 H 5.004621 3.333455 2.805484 5.719390 3.432814 20 H 5.004746 2.805484 3.333712 5.719488 2.339958 21 H 4.311787 2.702584 3.751036 4.650333 2.635284 22 H 5.825694 3.894497 4.280483 6.290343 3.756817 23 H 5.825939 4.280410 3.894852 6.290659 4.500190 6 7 8 9 10 6 H 0.000000 7 H 3.563751 0.000000 8 O 2.109887 2.074857 0.000000 9 O 3.257768 2.075079 2.288122 0.000000 10 C 3.975402 4.757209 3.555639 3.067914 0.000000 11 C 3.464693 4.757399 3.068282 3.555694 1.411437 12 C 2.518197 4.848952 2.932571 3.853881 2.401933 13 C 2.777414 5.639019 3.947016 4.375169 2.922574 14 C 3.450790 5.638922 4.375168 3.946773 2.518444 15 C 3.700977 4.848439 3.853486 2.931878 1.382779 16 H 4.831905 4.889029 4.011080 3.223174 1.087077 17 H 4.079509 4.889402 3.223721 4.011297 2.167301 18 H 2.635647 5.128472 3.069926 4.540315 3.385377 19 H 2.339765 5.653203 4.025065 4.643581 3.844578 20 H 3.433031 5.653337 4.643737 4.025083 3.387247 21 H 4.484645 5.127825 4.539818 3.069061 2.134919 22 H 4.500201 6.680613 5.405030 4.898614 3.004882 23 H 3.756806 6.680821 4.899037 5.405109 3.499871 11 12 13 14 15 11 C 0.000000 12 C 1.382757 0.000000 13 C 2.518483 1.514624 0.000000 14 C 2.922493 2.559454 1.557662 0.000000 15 C 2.401897 2.732781 2.559474 1.514639 0.000000 16 H 2.167305 3.377803 4.009121 3.491841 2.145462 17 H 1.087080 2.145428 3.491871 4.009040 3.377777 18 H 2.134908 1.088926 2.218854 3.541367 3.814545 19 H 3.387189 2.155774 1.098322 2.203817 3.324340 20 H 3.844644 3.324515 2.203805 1.098321 2.155786 21 H 3.385356 3.814569 3.541360 2.218834 1.088927 22 H 3.499521 3.280574 2.181340 1.098721 2.129076 23 H 3.005172 2.129091 1.098725 2.181334 3.280821 16 17 18 19 20 16 H 0.000000 17 H 2.490697 0.000000 18 H 4.268879 2.458064 0.000000 19 H 4.922929 4.289329 2.505076 0.000000 20 H 4.289383 4.923018 4.211608 2.343559 0.000000 21 H 2.458107 4.268879 4.890654 4.211411 2.505023 22 H 3.866556 4.541769 4.223267 2.897346 1.746813 23 H 4.542157 3.866834 2.586014 1.746797 2.897131 21 22 23 21 H 0.000000 22 H 2.585991 0.000000 23 H 4.223447 2.279722 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.587544 -0.000139 0.207727 2 6 0 0.755814 0.691703 -0.889741 3 6 0 0.755919 -0.691680 -0.889937 4 1 0 2.855476 -0.000182 1.267970 5 1 0 0.450698 1.346235 -1.694684 6 1 0 0.450479 -1.346252 -1.694706 7 1 0 3.494931 -0.000147 -0.422056 8 8 0 1.797379 -1.144086 -0.083305 9 8 0 1.797328 1.144035 -0.083023 10 6 0 -0.813792 0.705646 1.466805 11 6 0 -0.814045 -0.705791 1.466763 12 6 0 -1.103216 -1.366417 0.286944 13 6 0 -2.082787 -0.778659 -0.707575 14 6 0 -2.082607 0.779003 -0.707427 15 6 0 -1.102607 1.366364 0.286926 16 1 0 -0.370582 1.245175 2.299998 17 1 0 -0.371069 -1.245522 2.299953 18 1 0 -0.964445 -2.445368 0.238315 19 1 0 -1.882678 -1.171544 -1.713512 20 1 0 -1.882691 1.172015 -1.713352 21 1 0 -0.963578 2.445286 0.238353 22 1 0 -3.087594 1.140130 -0.449015 23 1 0 -3.087947 -1.139592 -0.449548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533726 0.9989769 0.9273734 ********************************************************************** 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 -- -19.16817 -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 -1.00641 -0.83058 -0.76111 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60786 -0.60674 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50066 -0.49470 -0.47085 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43987 -0.40848 -0.39752 Alpha occ. eigenvalues -- -0.38849 -0.37954 -0.36267 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32852 -0.32253 -0.31725 -0.27466 -0.19648 Alpha occ. eigenvalues -- -0.19050 Alpha virt. eigenvalues -- -0.00462 0.01544 0.08100 0.10930 0.11267 Alpha virt. eigenvalues -- 0.11965 0.13057 0.13383 0.14565 0.15450 Alpha virt. eigenvalues -- 0.16964 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20299 0.21250 0.24289 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32868 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48733 0.50572 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57018 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68027 0.69179 0.72548 0.73816 0.74710 Alpha virt. eigenvalues -- 0.76305 0.80487 0.81302 0.82473 0.83567 Alpha virt. eigenvalues -- 0.84780 0.84911 0.85910 0.86660 0.88228 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89724 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95054 0.96227 0.97336 0.98563 1.01136 Alpha virt. eigenvalues -- 1.05339 1.07607 1.12043 1.12965 1.14031 Alpha virt. eigenvalues -- 1.14808 1.19959 1.20299 1.25151 1.28989 Alpha virt. eigenvalues -- 1.31434 1.32928 1.39995 1.41508 1.44141 Alpha virt. eigenvalues -- 1.46296 1.48673 1.53313 1.56378 1.58421 Alpha virt. eigenvalues -- 1.62899 1.64399 1.67990 1.73242 1.74687 Alpha virt. eigenvalues -- 1.75981 1.79212 1.85799 1.87091 1.89380 Alpha virt. eigenvalues -- 1.89864 1.94415 1.96130 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01313 2.01546 2.02322 2.05921 2.07780 Alpha virt. eigenvalues -- 2.09876 2.11356 2.18128 2.18377 2.23782 Alpha virt. eigenvalues -- 2.26188 2.27815 2.27958 2.31624 2.31861 Alpha virt. eigenvalues -- 2.37237 2.41458 2.44861 2.45988 2.46408 Alpha virt. eigenvalues -- 2.48232 2.51086 2.55046 2.59075 2.63366 Alpha virt. eigenvalues -- 2.64871 2.67413 2.69191 2.70151 2.75474 Alpha virt. eigenvalues -- 2.76764 2.80341 2.88866 2.89672 2.94339 Alpha virt. eigenvalues -- 3.13273 3.13759 4.01192 4.12426 4.12772 Alpha virt. eigenvalues -- 4.22312 4.28834 4.36075 4.37986 4.44862 Alpha virt. eigenvalues -- 4.50901 4.60323 4.87091 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16817 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 2 2S 0.00024 0.00028 0.04865 -0.00053 0.00000 3 2PX -0.00018 -0.00020 -0.00093 -0.00014 0.00000 4 2PY -0.00033 0.00028 0.00000 0.00000 -0.00006 5 2PZ -0.00005 -0.00005 -0.00040 -0.00001 0.00000 6 3S -0.00180 -0.00210 -0.01346 0.00269 0.00002 7 3PX 0.00053 0.00062 0.00021 -0.00125 -0.00001 8 3PY 0.00090 -0.00077 0.00000 0.00000 -0.00003 9 3PZ 0.00007 0.00008 0.00041 -0.00115 -0.00001 10 4XX 0.00010 0.00011 -0.00874 0.00017 0.00000 11 4YY 0.00024 0.00029 -0.00875 0.00004 0.00000 12 4ZZ 0.00002 0.00002 -0.00880 -0.00009 0.00000 13 4XY 0.00014 -0.00012 0.00000 0.00000 -0.00004 14 4XZ 0.00004 0.00004 0.00006 0.00017 0.00000 15 4YZ 0.00004 -0.00004 0.00000 0.00000 -0.00006 16 2 C 1S -0.00001 0.00000 -0.00012 0.69732 0.70705 17 2S 0.00004 0.00029 -0.00037 0.03436 0.03585 18 2PX -0.00007 0.00025 0.00006 0.00042 0.00033 19 2PY 0.00001 0.00015 0.00013 0.00028 -0.00006 20 2PZ -0.00004 0.00022 0.00003 0.00052 0.00062 21 3S 0.00038 -0.00206 0.00100 -0.00715 -0.01895 22 3PX 0.00057 -0.00098 0.00084 0.00005 0.00002 23 3PY 0.00004 -0.00068 -0.00051 -0.00058 0.00446 24 3PZ 0.00050 -0.00091 0.00071 -0.00058 -0.00249 25 4XX -0.00003 0.00010 0.00012 -0.00634 -0.00615 26 4YY -0.00012 0.00008 -0.00003 -0.00639 -0.00594 27 4ZZ -0.00005 0.00004 -0.00006 -0.00630 -0.00611 28 4XY 0.00002 0.00007 -0.00004 0.00009 -0.00004 29 4XZ -0.00002 0.00007 0.00017 0.00019 0.00021 30 4YZ 0.00002 0.00007 0.00001 -0.00008 -0.00001 31 3 C 1S 0.00001 -0.00001 -0.00012 0.70671 -0.69766 32 2S 0.00028 0.00009 -0.00037 0.03484 -0.03539 33 2PX 0.00026 -0.00003 0.00006 0.00042 -0.00032 34 2PY -0.00015 -0.00004 -0.00013 -0.00028 -0.00007 35 2PZ 0.00022 -0.00001 0.00003 0.00053 -0.00061 36 3S -0.00209 0.00006 0.00100 -0.00739 0.01885 37 3PX -0.00105 0.00041 0.00084 0.00005 -0.00002 38 3PY 0.00067 0.00007 0.00051 0.00052 0.00447 39 3PZ -0.00098 0.00035 0.00071 -0.00061 0.00248 40 4XX 0.00010 -0.00002 0.00012 -0.00642 0.00607 41 4YY 0.00010 -0.00010 -0.00003 -0.00647 0.00585 42 4ZZ 0.00005 -0.00004 -0.00006 -0.00639 0.00603 43 4XY -0.00007 -0.00003 0.00004 -0.00009 -0.00004 44 4XZ 0.00007 -0.00001 0.00017 0.00020 -0.00020 45 4YZ -0.00007 -0.00004 -0.00001 0.00008 -0.00001 46 4 H 1S 0.00011 0.00013 -0.00017 -0.00001 0.00000 47 2S 0.00009 0.00010 0.00248 0.00023 0.00000 48 5 H 1S 0.00006 0.00010 0.00006 -0.00027 -0.00008 49 2S 0.00010 0.00001 0.00031 0.00162 0.00090 50 6 H 1S 0.00009 0.00008 0.00006 -0.00027 0.00008 51 2S 0.00000 0.00010 0.00031 0.00163 -0.00088 52 7 H 1S 0.00008 0.00010 -0.00010 -0.00021 0.00000 53 2S -0.00001 -0.00001 0.00276 -0.00014 0.00000 54 8 O 1S 0.98981 0.07584 -0.00006 -0.00003 0.00013 55 2S 0.02567 0.00204 0.00005 0.00011 0.00031 56 2PX -0.00013 0.00000 -0.00010 0.00010 -0.00007 57 2PY 0.00087 0.00004 0.00000 0.00004 0.00003 58 2PZ -0.00031 -0.00002 -0.00005 0.00003 -0.00003 59 3S 0.01314 0.00074 0.00094 -0.00006 -0.00324 60 3PX -0.00031 0.00004 0.00058 -0.00043 0.00052 61 3PY 0.00038 0.00012 -0.00045 -0.00072 -0.00023 62 3PZ -0.00021 0.00007 0.00039 0.00015 0.00001 63 4XX -0.00820 -0.00062 -0.00014 -0.00015 0.00034 64 4YY -0.00826 -0.00067 -0.00049 -0.00001 0.00036 65 4ZZ -0.00818 -0.00058 0.00005 -0.00005 0.00033 66 4XY -0.00003 0.00000 -0.00025 0.00004 -0.00016 67 4XZ -0.00003 -0.00001 -0.00017 -0.00031 0.00037 68 4YZ 0.00001 0.00000 -0.00004 0.00014 -0.00014 69 9 O 1S -0.07582 0.98981 -0.00006 -0.00003 -0.00013 70 2S -0.00189 0.02568 0.00005 0.00011 -0.00031 71 2PX 0.00002 -0.00012 -0.00010 0.00010 0.00007 72 2PY 0.00009 -0.00087 0.00000 -0.00004 0.00003 73 2PZ 0.00003 -0.00031 -0.00005 0.00003 0.00003 74 3S -0.00127 0.01310 0.00094 -0.00010 0.00324 75 3PX 0.00009 -0.00030 0.00058 -0.00043 -0.00052 76 3PY -0.00006 -0.00039 0.00045 0.00072 -0.00022 77 3PZ 0.00010 -0.00019 0.00039 0.00015 -0.00001 78 4XX 0.00063 -0.00820 -0.00014 -0.00014 -0.00034 79 4YY 0.00060 -0.00826 -0.00049 -0.00001 -0.00036 80 4ZZ 0.00068 -0.00817 0.00005 -0.00005 -0.00033 81 4XY -0.00001 0.00003 0.00025 -0.00003 -0.00016 82 4XZ -0.00001 -0.00003 -0.00017 -0.00030 -0.00038 83 4YZ 0.00000 -0.00001 0.00004 -0.00014 -0.00014 84 10 C 1S -0.00001 0.00003 -0.00001 -0.00015 -0.00014 85 2S -0.00005 0.00006 -0.00003 -0.00021 -0.00033 86 2PX -0.00001 0.00007 -0.00004 -0.00009 -0.00005 87 2PY 0.00000 0.00001 0.00001 0.00005 -0.00002 88 2PZ 0.00000 -0.00003 -0.00004 0.00014 0.00015 89 3S 0.00067 -0.00070 0.00056 0.00021 0.00042 90 3PX 0.00006 -0.00008 0.00004 0.00015 0.00041 91 3PY -0.00020 0.00021 0.00012 -0.00017 -0.00110 92 3PZ -0.00018 0.00028 -0.00013 -0.00011 0.00054 93 4XX -0.00003 0.00008 -0.00003 -0.00015 -0.00015 94 4YY -0.00001 0.00005 -0.00001 -0.00013 -0.00013 95 4ZZ -0.00001 0.00004 0.00000 -0.00014 -0.00013 96 4XY -0.00002 0.00000 0.00001 -0.00004 -0.00008 97 4XZ 0.00000 -0.00002 0.00002 -0.00003 -0.00002 98 4YZ 0.00001 -0.00001 0.00000 -0.00004 0.00000 99 11 C 1S 0.00003 -0.00001 -0.00001 -0.00016 0.00014 100 2S 0.00007 -0.00004 -0.00003 -0.00022 0.00032 101 2PX 0.00007 0.00000 -0.00004 -0.00009 0.00005 102 2PY -0.00001 0.00000 -0.00001 -0.00005 -0.00003 103 2PZ -0.00003 -0.00001 -0.00004 0.00014 -0.00014 104 3S -0.00079 0.00056 0.00056 0.00021 -0.00042 105 3PX -0.00009 0.00004 0.00004 0.00015 -0.00041 106 3PY -0.00024 0.00016 -0.00012 0.00019 -0.00110 107 3PZ 0.00030 -0.00014 -0.00013 -0.00010 -0.00054 108 4XX 0.00009 -0.00002 -0.00003 -0.00015 0.00015 109 4YY 0.00005 0.00000 -0.00001 -0.00013 0.00013 110 4ZZ 0.00004 -0.00001 0.00000 -0.00014 0.00013 111 4XY -0.00001 0.00002 -0.00001 0.00004 -0.00008 112 4XZ -0.00002 0.00000 0.00002 -0.00003 0.00002 113 4YZ 0.00001 0.00000 0.00000 0.00004 0.00001 114 12 C 1S -0.00002 0.00000 0.00003 -0.00009 0.00024 115 2S -0.00014 0.00000 0.00008 -0.00040 0.00093 116 2PX 0.00005 0.00001 0.00004 -0.00007 0.00005 117 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 118 2PZ 0.00003 0.00001 0.00002 -0.00002 0.00005 119 3S 0.00103 -0.00015 -0.00054 0.00145 -0.00416 120 3PX -0.00012 -0.00008 -0.00018 0.00078 -0.00116 121 3PY 0.00042 -0.00008 -0.00038 0.00028 -0.00133 122 3PZ -0.00030 -0.00012 -0.00029 -0.00005 -0.00027 123 4XX 0.00003 -0.00001 0.00004 -0.00002 0.00012 124 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 125 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 126 4XY -0.00001 -0.00001 -0.00002 0.00008 -0.00014 127 4XZ 0.00001 -0.00001 -0.00002 -0.00009 0.00009 128 4YZ -0.00002 -0.00001 -0.00002 0.00000 0.00001 129 13 C 1S 0.00002 0.00000 -0.00002 -0.00007 0.00005 130 2S 0.00013 -0.00002 -0.00005 -0.00009 0.00007 131 2PX 0.00001 -0.00001 -0.00004 -0.00013 0.00014 132 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 133 2PZ -0.00002 0.00000 0.00000 0.00005 0.00002 134 3S -0.00095 0.00017 0.00003 0.00021 0.00052 135 3PX -0.00045 0.00013 0.00022 0.00031 -0.00031 136 3PY -0.00007 0.00015 0.00017 -0.00004 0.00019 137 3PZ -0.00017 0.00000 0.00006 -0.00029 0.00051 138 4XX 0.00001 -0.00001 -0.00002 -0.00005 0.00005 139 4YY 0.00003 0.00001 -0.00003 -0.00005 0.00004 140 4ZZ 0.00002 0.00000 -0.00002 -0.00003 0.00003 141 4XY 0.00001 0.00001 0.00000 -0.00003 -0.00001 142 4XZ -0.00003 0.00000 0.00002 -0.00002 0.00001 143 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 144 14 C 1S -0.00001 0.00002 -0.00002 -0.00007 -0.00005 145 2S -0.00004 0.00013 -0.00005 -0.00009 -0.00007 146 2PX -0.00002 0.00001 -0.00004 -0.00012 -0.00014 147 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 148 2PZ 0.00000 -0.00002 0.00000 0.00005 -0.00002 149 3S 0.00032 -0.00091 0.00003 0.00021 -0.00051 150 3PX 0.00020 -0.00043 0.00022 0.00030 0.00031 151 3PY -0.00016 0.00005 -0.00017 0.00004 0.00019 152 3PZ 0.00002 -0.00017 0.00006 -0.00028 -0.00052 153 4XX -0.00001 0.00001 -0.00002 -0.00005 -0.00006 154 4YY 0.00000 0.00003 -0.00003 -0.00005 -0.00005 155 4ZZ 0.00000 0.00002 -0.00002 -0.00003 -0.00003 156 4XY -0.00001 -0.00001 0.00000 0.00003 -0.00001 157 4XZ 0.00000 -0.00003 0.00002 -0.00002 -0.00001 158 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 159 15 C 1S 0.00000 -0.00002 0.00003 -0.00009 -0.00025 160 2S 0.00002 -0.00013 0.00008 -0.00039 -0.00094 161 2PX 0.00001 0.00005 0.00004 -0.00006 -0.00005 162 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 163 2PZ 0.00000 0.00003 0.00002 -0.00002 -0.00005 164 3S -0.00030 0.00099 -0.00054 0.00140 0.00418 165 3PX -0.00006 -0.00013 -0.00018 0.00077 0.00117 166 3PY 0.00015 -0.00040 0.00038 -0.00027 -0.00134 167 3PZ -0.00007 -0.00031 -0.00029 -0.00005 0.00027 168 4XX -0.00001 0.00003 0.00004 -0.00002 -0.00012 169 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00029 170 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 171 4XY 0.00000 0.00001 0.00002 -0.00008 -0.00014 172 4XZ -0.00001 0.00001 -0.00002 -0.00008 -0.00009 173 4YZ 0.00001 0.00002 0.00002 0.00000 0.00001 174 16 H 1S -0.00002 0.00004 -0.00003 0.00005 -0.00002 175 2S 0.00003 -0.00005 -0.00005 -0.00014 -0.00013 176 17 H 1S 0.00004 -0.00001 -0.00003 0.00005 0.00002 177 2S -0.00005 0.00002 -0.00005 -0.00014 0.00013 178 18 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 179 2S 0.00007 -0.00001 -0.00012 -0.00011 0.00006 180 19 H 1S 0.00007 -0.00001 -0.00002 -0.00003 0.00004 181 2S -0.00002 0.00001 0.00007 -0.00037 0.00026 182 20 H 1S -0.00002 0.00006 -0.00002 -0.00003 -0.00004 183 2S 0.00001 -0.00002 0.00007 -0.00036 -0.00027 184 21 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 185 2S -0.00002 0.00006 -0.00012 -0.00010 -0.00006 186 22 H 1S 0.00001 0.00001 0.00002 0.00000 0.00004 187 2S 0.00006 -0.00008 0.00011 0.00031 0.00036 188 23 H 1S 0.00001 0.00001 0.00002 0.00000 -0.00004 189 2S -0.00009 0.00005 0.00011 0.00032 -0.00036 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 -0.00001 0.00000 0.00000 0.00000 0.00001 2 2S -0.00007 0.00000 0.00001 0.00007 0.00000 3 2PX 0.00001 0.00000 -0.00001 -0.00009 0.00003 4 2PY 0.00000 -0.00002 0.00007 -0.00001 0.00000 5 2PZ 0.00004 0.00000 0.00001 0.00004 -0.00011 6 3S 0.00025 0.00000 -0.00002 -0.00014 0.00050 7 3PX -0.00007 0.00000 0.00002 0.00014 -0.00051 8 3PY 0.00000 0.00010 -0.00034 0.00005 0.00000 9 3PZ -0.00023 0.00000 -0.00006 -0.00046 0.00033 10 4XX -0.00001 0.00000 0.00001 0.00006 -0.00002 11 4YY 0.00000 0.00000 0.00000 0.00001 0.00007 12 4ZZ -0.00003 0.00000 0.00001 0.00005 -0.00002 13 4XY 0.00000 -0.00002 -0.00001 0.00000 0.00000 14 4XZ 0.00001 0.00000 0.00000 -0.00001 0.00004 15 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 16 2 C 1S 0.00001 -0.00002 -0.00021 -0.00008 0.00001 17 2S -0.00010 -0.00020 -0.00139 -0.00037 -0.00026 18 2PX 0.00011 0.00009 0.00016 0.00006 0.00007 19 2PY -0.00003 -0.00006 -0.00007 0.00006 0.00017 20 2PZ 0.00003 0.00005 -0.00009 -0.00001 -0.00020 21 3S 0.00045 0.00069 0.01000 0.00111 0.00071 22 3PX -0.00066 -0.00176 -0.00023 -0.00033 0.00032 23 3PY 0.00016 0.00023 -0.00190 0.00087 -0.00041 24 3PZ -0.00041 -0.00129 0.00404 0.00027 0.00094 25 4XX -0.00009 -0.00011 -0.00002 0.00000 -0.00015 26 4YY -0.00007 -0.00013 -0.00027 -0.00011 -0.00014 27 4ZZ -0.00012 -0.00011 -0.00022 -0.00008 -0.00015 28 4XY -0.00004 0.00003 0.00003 -0.00006 0.00003 29 4XZ -0.00006 -0.00007 -0.00001 -0.00006 0.00005 30 4YZ -0.00005 -0.00004 0.00000 0.00008 0.00006 31 3 C 1S 0.00001 0.00002 0.00018 -0.00014 0.00001 32 2S -0.00010 0.00019 0.00124 -0.00073 -0.00027 33 2PX 0.00012 -0.00009 -0.00014 0.00011 0.00007 34 2PY 0.00004 -0.00006 -0.00009 -0.00004 -0.00017 35 2PZ 0.00003 -0.00005 0.00008 -0.00004 -0.00021 36 3S 0.00044 -0.00067 -0.00933 0.00376 0.00080 37 3PX -0.00070 0.00174 0.00013 -0.00039 0.00034 38 3PY -0.00017 0.00022 -0.00206 -0.00033 0.00045 39 3PZ -0.00045 0.00128 -0.00382 0.00134 0.00100 40 4XX -0.00009 0.00011 0.00002 0.00000 -0.00015 41 4YY -0.00007 0.00013 0.00023 -0.00018 -0.00014 42 4ZZ -0.00012 0.00011 0.00019 -0.00014 -0.00016 43 4XY 0.00004 0.00003 0.00005 0.00005 -0.00003 44 4XZ -0.00006 0.00007 -0.00001 -0.00006 0.00006 45 4YZ 0.00005 -0.00004 -0.00002 -0.00007 -0.00006 46 4 H 1S 0.00001 0.00000 0.00001 0.00004 -0.00008 47 2S 0.00010 0.00000 0.00004 0.00027 -0.00018 48 5 H 1S -0.00006 -0.00025 -0.00016 -0.00011 0.00007 49 2S -0.00056 -0.00085 0.00054 -0.00030 0.00048 50 6 H 1S -0.00006 0.00024 0.00012 -0.00014 0.00008 51 2S -0.00058 0.00084 -0.00060 -0.00014 0.00050 52 7 H 1S -0.00003 0.00000 -0.00001 -0.00006 0.00002 53 2S -0.00007 0.00000 -0.00002 -0.00017 0.00030 54 8 O 1S -0.00003 0.00005 -0.00010 0.00007 0.00004 55 2S -0.00013 0.00022 -0.00051 0.00034 0.00025 56 2PX 0.00001 -0.00001 0.00006 -0.00003 0.00003 57 2PY 0.00000 0.00000 -0.00001 0.00002 0.00003 58 2PZ 0.00000 -0.00001 0.00000 -0.00004 -0.00003 59 3S 0.00065 -0.00137 0.00339 -0.00196 -0.00146 60 3PX -0.00022 0.00035 -0.00141 0.00067 0.00018 61 3PY 0.00011 -0.00014 0.00049 -0.00025 -0.00052 62 3PZ -0.00013 0.00028 -0.00042 0.00038 0.00011 63 4XX -0.00005 0.00010 -0.00010 0.00013 0.00009 64 4YY -0.00008 0.00015 -0.00029 0.00018 0.00000 65 4ZZ -0.00007 0.00012 -0.00031 0.00024 0.00014 66 4XY -0.00004 0.00004 -0.00007 0.00003 0.00003 67 4XZ 0.00003 -0.00003 0.00004 -0.00003 -0.00003 68 4YZ -0.00002 0.00003 -0.00002 -0.00001 0.00000 69 9 O 1S -0.00003 -0.00005 0.00012 0.00004 0.00004 70 2S -0.00012 -0.00022 0.00058 0.00019 0.00024 71 2PX 0.00001 0.00001 -0.00006 -0.00001 0.00003 72 2PY 0.00000 0.00000 -0.00002 -0.00002 -0.00003 73 2PZ 0.00000 0.00001 -0.00001 -0.00004 -0.00003 74 3S 0.00062 0.00138 -0.00380 -0.00098 -0.00143 75 3PX -0.00021 -0.00035 0.00153 0.00026 0.00017 76 3PY -0.00010 -0.00014 0.00054 0.00011 0.00052 77 3PZ -0.00012 -0.00028 0.00051 0.00025 0.00010 78 4XX -0.00005 -0.00010 0.00013 0.00010 0.00010 79 4YY -0.00008 -0.00015 0.00033 0.00009 0.00000 80 4ZZ -0.00007 -0.00012 0.00037 0.00015 0.00014 81 4XY 0.00004 0.00004 -0.00008 -0.00001 -0.00003 82 4XZ 0.00003 0.00003 -0.00005 -0.00002 -0.00003 83 4YZ 0.00002 0.00003 -0.00002 0.00001 0.00000 84 10 C 1S 0.00169 0.00239 0.01466 0.01149 0.69375 85 2S -0.00016 -0.00013 0.00043 0.00028 0.03449 86 2PX 0.00008 0.00004 0.00012 0.00006 0.00014 87 2PY 0.00005 -0.00007 -0.00013 -0.00007 0.00011 88 2PZ 0.00012 0.00012 -0.00001 0.00014 -0.00024 89 3S 0.00107 0.00157 0.00971 0.00178 -0.00764 90 3PX -0.00017 -0.00023 -0.00204 -0.00015 -0.00012 91 3PY 0.00017 0.00036 -0.00019 0.00052 -0.00072 92 3PZ -0.00065 -0.00122 -0.00521 -0.00068 0.00105 93 4XX -0.00012 -0.00009 -0.00017 -0.00018 -0.00663 94 4YY -0.00005 -0.00011 -0.00027 -0.00016 -0.00668 95 4ZZ -0.00008 -0.00007 -0.00022 -0.00020 -0.00651 96 4XY 0.00003 0.00006 0.00005 0.00001 0.00002 97 4XZ 0.00004 0.00002 -0.00003 -0.00003 0.00010 98 4YZ -0.00004 0.00001 0.00012 0.00015 0.00001 99 11 C 1S 0.00172 -0.00232 -0.01104 0.01504 0.70974 100 2S -0.00016 0.00012 -0.00034 0.00039 0.03530 101 2PX 0.00008 -0.00004 -0.00010 0.00009 0.00014 102 2PY -0.00005 -0.00007 -0.00010 0.00011 -0.00011 103 2PZ 0.00013 -0.00012 0.00005 0.00013 -0.00024 104 3S 0.00109 -0.00154 -0.00887 0.00433 -0.00802 105 3PX -0.00017 0.00023 0.00193 -0.00069 -0.00011 106 3PY -0.00018 0.00036 -0.00032 -0.00045 0.00064 107 3PZ -0.00066 0.00121 0.00483 -0.00206 0.00111 108 4XX -0.00012 0.00009 0.00011 -0.00022 -0.00678 109 4YY -0.00005 0.00011 0.00022 -0.00023 -0.00682 110 4ZZ -0.00008 0.00007 0.00015 -0.00026 -0.00666 111 4XY -0.00003 0.00005 0.00004 -0.00003 -0.00002 112 4XZ 0.00004 -0.00002 0.00002 -0.00003 0.00011 113 4YZ 0.00004 0.00002 0.00008 -0.00017 -0.00001 114 12 C 1S 0.10629 -0.13678 -0.58796 0.78128 -0.01388 115 2S 0.00518 -0.00689 -0.03086 0.03937 -0.00088 116 2PX 0.00010 0.00003 -0.00014 0.00006 0.00002 117 2PY -0.00007 -0.00006 -0.00050 0.00020 -0.00007 118 2PZ 0.00007 0.00009 0.00019 -0.00013 -0.00022 119 3S 0.00064 -0.00024 0.02096 -0.01585 0.00253 120 3PX -0.00120 0.00126 -0.00033 0.00008 0.00029 121 3PY 0.00041 -0.00038 0.00664 -0.00211 0.00056 122 3PZ -0.00133 0.00138 0.00027 0.00028 0.00131 123 4XX -0.00119 0.00138 0.00497 -0.00712 0.00008 124 4YY -0.00101 0.00129 0.00483 -0.00686 0.00013 125 4ZZ -0.00115 0.00132 0.00489 -0.00690 -0.00005 126 4XY 0.00003 -0.00001 0.00003 -0.00004 0.00000 127 4XZ -0.00006 0.00009 0.00001 0.00013 -0.00003 128 4YZ 0.00007 -0.00007 0.00000 0.00008 -0.00003 129 13 C 1S 0.70173 -0.68096 0.12285 -0.12261 0.00025 130 2S 0.03520 -0.03482 0.00685 -0.00647 -0.00018 131 2PX 0.00009 -0.00014 -0.00014 -0.00004 0.00002 132 2PY -0.00002 -0.00006 -0.00008 0.00002 -0.00004 133 2PZ 0.00002 -0.00002 -0.00003 -0.00007 -0.00010 134 3S -0.01001 0.01789 -0.01215 0.00627 0.00052 135 3PX -0.00050 0.00111 -0.00235 0.00140 0.00003 136 3PY 0.00101 0.00255 -0.00165 -0.00036 -0.00004 137 3PZ -0.00032 0.00046 -0.00296 0.00141 0.00042 138 4XX -0.00637 0.00591 -0.00099 0.00094 -0.00004 139 4YY -0.00668 0.00583 -0.00090 0.00099 -0.00006 140 4ZZ -0.00637 0.00593 -0.00091 0.00088 -0.00004 141 4XY 0.00006 0.00001 -0.00013 0.00014 -0.00001 142 4XZ -0.00008 0.00010 0.00003 -0.00008 0.00006 143 4YZ 0.00004 0.00000 -0.00012 0.00013 -0.00001 144 14 C 1S 0.68643 0.69589 -0.15278 -0.08645 0.00025 145 2S 0.03441 0.03557 -0.00841 -0.00446 -0.00017 146 2PX 0.00008 0.00014 0.00012 -0.00008 0.00002 147 2PY 0.00002 -0.00006 -0.00008 0.00000 0.00004 148 2PZ 0.00002 0.00002 0.00001 -0.00008 -0.00010 149 3S -0.00959 -0.01809 0.01341 0.00281 0.00051 150 3PX -0.00047 -0.00111 0.00264 0.00072 0.00003 151 3PY -0.00107 0.00253 -0.00149 0.00078 0.00004 152 3PZ -0.00031 -0.00047 0.00323 0.00056 0.00041 153 4XX -0.00624 -0.00605 0.00122 0.00066 -0.00004 154 4YY -0.00655 -0.00598 0.00115 0.00072 -0.00005 155 4ZZ -0.00624 -0.00607 0.00113 0.00062 -0.00004 156 4XY -0.00006 0.00001 -0.00016 -0.00010 0.00001 157 4XZ -0.00008 -0.00010 -0.00005 -0.00006 0.00006 158 4YZ -0.00004 0.00000 -0.00015 -0.00009 0.00001 159 15 C 1S 0.10451 0.14070 0.77623 0.59401 -0.01356 160 2S 0.00509 0.00708 0.04030 0.02960 -0.00087 161 2PX 0.00010 -0.00002 0.00015 0.00002 0.00002 162 2PY 0.00007 -0.00006 -0.00053 -0.00006 0.00007 163 2PZ 0.00007 -0.00009 -0.00022 -0.00007 -0.00022 164 3S 0.00060 0.00022 -0.02445 -0.00963 0.00244 165 3PX -0.00117 -0.00129 0.00034 -0.00001 0.00029 166 3PY -0.00039 -0.00038 0.00696 0.00024 -0.00053 167 3PZ -0.00130 -0.00140 -0.00018 0.00034 0.00129 168 4XX -0.00117 -0.00142 -0.00670 -0.00552 0.00008 169 4YY -0.00099 -0.00133 -0.00650 -0.00530 0.00013 170 4ZZ -0.00113 -0.00136 -0.00657 -0.00533 -0.00004 171 4XY -0.00003 -0.00001 0.00004 0.00003 0.00000 172 4XZ -0.00006 -0.00009 0.00002 0.00013 -0.00003 173 4YZ -0.00007 -0.00007 -0.00003 -0.00008 0.00003 174 16 H 1S -0.00001 -0.00001 0.00005 -0.00009 -0.00030 175 2S 0.00027 0.00029 0.00099 0.00010 0.00136 176 17 H 1S -0.00001 0.00001 -0.00007 -0.00007 -0.00030 177 2S 0.00027 -0.00028 -0.00093 0.00037 0.00138 178 18 H 1S -0.00011 0.00008 0.00016 -0.00012 -0.00003 179 2S 0.00042 -0.00024 -0.00003 0.00168 0.00004 180 19 H 1S -0.00009 -0.00026 0.00024 -0.00010 0.00001 181 2S 0.00195 -0.00208 0.00012 -0.00033 0.00023 182 20 H 1S -0.00009 0.00026 -0.00026 -0.00003 0.00001 183 2S 0.00191 0.00212 -0.00020 -0.00029 0.00023 184 21 H 1S -0.00011 -0.00008 -0.00018 -0.00007 -0.00003 185 2S 0.00042 0.00025 0.00048 0.00161 0.00004 186 22 H 1S -0.00012 0.00015 -0.00042 -0.00005 -0.00005 187 2S 0.00179 0.00187 -0.00032 -0.00013 -0.00015 188 23 H 1S -0.00012 -0.00015 0.00039 -0.00016 -0.00005 189 2S 0.00183 -0.00183 0.00027 -0.00021 -0.00016 11 12 13 14 15 O O O O O Eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76111 1 1 C 1S 0.00000 -0.08378 -0.00002 0.01970 0.11339 2 2S 0.00000 0.16131 0.00004 -0.04074 -0.23762 3 2PX 0.00000 -0.07988 -0.00002 0.00552 -0.00194 4 2PY 0.00001 -0.00006 0.12924 0.00000 0.00004 5 2PZ 0.00000 -0.03333 0.00001 0.00182 -0.01806 6 3S 0.00001 0.02817 0.00000 -0.02453 -0.16899 7 3PX -0.00001 0.01394 0.00000 -0.00166 -0.01304 8 3PY -0.00014 0.00000 0.00704 0.00000 0.00000 9 3PZ 0.00000 0.00248 0.00000 0.00090 -0.00530 10 4XX 0.00000 0.00385 0.00000 0.00089 0.00638 11 4YY 0.00000 0.00729 0.00000 -0.00134 -0.00340 12 4ZZ 0.00000 -0.00722 0.00000 0.00095 0.00332 13 4XY 0.00001 0.00001 -0.02357 0.00000 0.00000 14 4XZ 0.00000 0.00742 0.00000 -0.00020 0.00307 15 4YZ -0.00003 0.00001 -0.00928 0.00000 0.00000 16 2 C 1S -0.00004 -0.05688 -0.04433 -0.02681 -0.12475 17 2S -0.00045 0.10581 0.08764 0.05410 0.25045 18 2PX 0.00004 0.06056 0.06095 -0.01602 0.01406 19 2PY -0.00002 -0.00991 0.04419 -0.01434 -0.07149 20 2PZ -0.00021 0.04378 0.04510 0.00181 -0.00960 21 3S 0.00397 0.03634 -0.01197 0.03270 0.17748 22 3PX 0.00118 -0.00347 -0.02173 -0.00391 -0.00558 23 3PY -0.00190 0.00075 0.01849 -0.00248 -0.00958 24 3PZ 0.00247 -0.00643 -0.03018 -0.00113 -0.00913 25 4XX -0.00010 0.00423 0.00654 -0.00158 -0.01042 26 4YY -0.00009 -0.00144 -0.00863 0.00141 0.00622 27 4ZZ -0.00014 -0.00126 0.00162 -0.00085 -0.00708 28 4XY 0.00005 0.00187 0.00594 -0.00004 -0.00010 29 4XZ 0.00010 0.01133 0.01154 -0.00050 0.00502 30 4YZ -0.00003 0.00107 0.00372 -0.00095 -0.00227 31 3 C 1S 0.00004 -0.05691 0.04427 -0.02681 -0.12478 32 2S 0.00045 0.10587 -0.08754 0.05410 0.25050 33 2PX -0.00004 0.06061 -0.06091 -0.01601 0.01407 34 2PY -0.00002 0.00987 0.04422 0.01434 0.07146 35 2PZ 0.00021 0.04383 -0.04506 0.00181 -0.00955 36 3S -0.00395 0.03633 0.01200 0.03268 0.17747 37 3PX -0.00118 -0.00349 0.02173 -0.00392 -0.00559 38 3PY -0.00189 -0.00076 0.01849 0.00248 0.00957 39 3PZ -0.00245 -0.00645 0.03018 -0.00114 -0.00914 40 4XX 0.00009 0.00423 -0.00654 -0.00158 -0.01042 41 4YY 0.00008 -0.00144 0.00863 0.00141 0.00622 42 4ZZ 0.00014 -0.00125 -0.00162 -0.00085 -0.00708 43 4XY 0.00005 -0.00188 0.00594 0.00004 0.00010 44 4XZ -0.00010 0.01134 -0.01154 -0.00049 0.00503 45 4YZ -0.00004 -0.00107 0.00373 0.00095 0.00227 46 4 H 1S 0.00000 0.02480 0.00001 -0.01054 -0.07837 47 2S 0.00000 0.00199 0.00000 -0.00171 -0.01784 48 5 H 1S 0.00014 0.01240 0.01390 0.01617 0.06953 49 2S 0.00108 -0.00542 -0.01044 0.00405 0.01114 50 6 H 1S -0.00013 0.01241 -0.01388 0.01617 0.06954 51 2S -0.00107 -0.00543 0.01045 0.00404 0.01113 52 7 H 1S 0.00000 0.02520 0.00001 -0.00996 -0.06751 53 2S 0.00000 -0.00134 0.00000 -0.00092 -0.01200 54 8 O 1S -0.00001 -0.13076 0.15219 0.00874 0.01666 55 2S -0.00011 0.28306 -0.33378 -0.02044 -0.03952 56 2PX -0.00005 -0.01176 0.01916 -0.02293 -0.13345 57 2PY 0.00003 0.08701 -0.06062 -0.00894 -0.03455 58 2PZ 0.00005 -0.02444 0.03102 -0.00871 -0.08499 59 3S 0.00134 0.28650 -0.35979 -0.02059 -0.04323 60 3PX -0.00044 -0.00342 0.01863 -0.01059 -0.06056 61 3PY 0.00021 0.05253 -0.03651 -0.00389 -0.01468 62 3PZ -0.00039 -0.01120 0.02085 -0.00436 -0.03988 63 4XX 0.00007 -0.00064 -0.00055 0.00086 0.00156 64 4YY 0.00001 0.00724 0.00070 -0.00121 -0.00572 65 4ZZ 0.00001 -0.00548 0.00450 0.00057 0.00331 66 4XY -0.00003 0.00206 0.00030 -0.00232 -0.01288 67 4XZ 0.00001 0.00670 -0.00750 0.00055 0.00489 68 4YZ -0.00004 -0.00202 0.00255 -0.00086 -0.00752 69 9 O 1S 0.00001 -0.13064 -0.15230 0.00875 0.01667 70 2S 0.00011 0.28279 0.33400 -0.02047 -0.03954 71 2PX 0.00005 -0.01175 -0.01919 -0.02293 -0.13336 72 2PY 0.00003 -0.08694 -0.06067 0.00894 0.03454 73 2PZ -0.00005 -0.02444 -0.03106 -0.00870 -0.08492 74 3S -0.00137 0.28623 0.36004 -0.02064 -0.04328 75 3PX 0.00045 -0.00341 -0.01864 -0.01058 -0.06052 76 3PY 0.00023 -0.05250 -0.03656 0.00389 0.01469 77 3PZ 0.00039 -0.01119 -0.02087 -0.00436 -0.03985 78 4XX -0.00007 -0.00064 0.00054 0.00086 0.00156 79 4YY -0.00001 0.00724 -0.00070 -0.00121 -0.00572 80 4ZZ 0.00000 -0.00547 -0.00450 0.00058 0.00332 81 4XY -0.00003 -0.00206 0.00030 0.00232 0.01287 82 4XZ -0.00001 0.00670 0.00751 0.00055 0.00489 83 4YZ -0.00004 0.00203 0.00255 0.00086 0.00752 84 10 C 1S 0.71003 -0.00162 -0.00106 -0.09183 0.02764 85 2S 0.03602 0.00205 0.00129 0.17563 -0.05298 86 2PX 0.00008 0.00094 0.00080 -0.01145 0.00581 87 2PY -0.00029 -0.00019 0.00087 -0.02827 0.01096 88 2PZ -0.00031 -0.00123 -0.00064 -0.05057 0.00536 89 3S -0.01702 0.00147 -0.00884 0.10902 -0.03558 90 3PX 0.00026 0.00114 0.00281 0.00083 0.00033 91 3PY 0.00338 -0.00003 -0.00001 -0.00133 0.00319 92 3PZ 0.00282 0.00032 0.00615 -0.00075 0.00016 93 4XX -0.00653 0.00009 0.00023 -0.00844 0.00268 94 4YY -0.00614 -0.00009 -0.00037 0.00290 -0.00093 95 4ZZ -0.00638 -0.00015 -0.00023 0.00103 0.00080 96 4XY 0.00004 -0.00003 -0.00002 0.00046 -0.00030 97 4XZ 0.00013 -0.00023 -0.00022 0.00449 -0.00189 98 4YZ -0.00013 -0.00005 -0.00009 -0.00012 -0.00017 99 11 C 1S -0.69404 -0.00162 0.00106 -0.09183 0.02766 100 2S -0.03523 0.00205 -0.00129 0.17564 -0.05303 101 2PX -0.00008 0.00094 -0.00080 -0.01144 0.00581 102 2PY -0.00029 0.00019 0.00087 0.02828 -0.01093 103 2PZ 0.00030 -0.00123 0.00064 -0.05056 0.00538 104 3S 0.01684 0.00147 0.00884 0.10903 -0.03560 105 3PX -0.00026 0.00115 -0.00281 0.00083 0.00033 106 3PY 0.00339 0.00004 0.00000 0.00133 -0.00318 107 3PZ -0.00280 0.00032 -0.00615 -0.00076 0.00015 108 4XX 0.00638 0.00009 -0.00023 -0.00844 0.00268 109 4YY 0.00599 -0.00009 0.00037 0.00290 -0.00093 110 4ZZ 0.00623 -0.00015 0.00023 0.00103 0.00080 111 4XY 0.00004 0.00003 -0.00002 -0.00046 0.00030 112 4XZ -0.00013 -0.00023 0.00022 0.00449 -0.00189 113 4YZ -0.00013 0.00005 -0.00009 0.00012 0.00017 114 12 C 1S 0.01323 -0.00219 0.00283 -0.09083 0.01510 115 2S 0.00063 0.00217 -0.00018 0.16945 -0.02983 116 2PX -0.00005 0.00174 -0.00173 -0.01463 0.01408 117 2PY 0.00005 0.00066 0.00046 0.04658 -0.00964 118 2PZ 0.00009 -0.00015 0.00041 0.01668 -0.01499 119 3S -0.00370 0.00810 -0.02414 0.13001 -0.01720 120 3PX -0.00001 0.00079 -0.00466 -0.00259 0.00143 121 3PY -0.00114 0.00311 -0.01141 0.01293 0.00027 122 3PZ -0.00112 -0.00202 -0.00117 -0.00367 -0.00732 123 4XX -0.00013 0.00013 0.00000 -0.00595 0.00188 124 4YY -0.00002 -0.00037 0.00083 0.00086 -0.00037 125 4ZZ 0.00013 -0.00034 0.00064 -0.00008 -0.00054 126 4XY 0.00005 0.00009 -0.00020 -0.00234 0.00106 127 4XZ 0.00005 0.00003 -0.00010 0.00570 -0.00205 128 4YZ 0.00007 -0.00001 -0.00014 0.00227 -0.00148 129 13 C 1S -0.00018 -0.00040 0.00004 -0.08489 0.01847 130 2S 0.00018 0.00221 -0.00291 0.15996 -0.03378 131 2PX 0.00002 0.00109 -0.00093 0.02347 0.00350 132 2PY -0.00003 0.00046 0.00039 0.01948 -0.00478 133 2PZ 0.00008 0.00003 0.00028 0.02744 -0.00889 134 3S -0.00038 -0.00405 0.01573 0.11481 -0.03571 135 3PX 0.00003 -0.00390 0.00929 0.00065 -0.00035 136 3PY -0.00019 -0.00020 0.00659 0.00433 0.00036 137 3PZ -0.00036 -0.00046 0.00061 0.00303 -0.00252 138 4XX 0.00003 0.00020 -0.00022 -0.00109 0.00101 139 4YY 0.00004 0.00035 -0.00009 0.00166 -0.00025 140 4ZZ 0.00003 0.00026 -0.00026 -0.00009 0.00003 141 4XY 0.00000 0.00015 0.00021 -0.00007 0.00015 142 4XZ -0.00004 -0.00011 0.00020 0.00254 -0.00072 143 4YZ -0.00005 -0.00007 0.00013 -0.00008 -0.00002 144 14 C 1S 0.00018 -0.00040 -0.00005 -0.08489 0.01845 145 2S -0.00018 0.00221 0.00292 0.15996 -0.03373 146 2PX -0.00002 0.00109 0.00093 0.02348 0.00351 147 2PY -0.00003 -0.00046 0.00039 -0.01949 0.00480 148 2PZ -0.00008 0.00003 -0.00028 0.02743 -0.00888 149 3S 0.00039 -0.00405 -0.01573 0.11480 -0.03568 150 3PX -0.00003 -0.00390 -0.00930 0.00065 -0.00035 151 3PY -0.00019 0.00020 0.00660 -0.00433 -0.00035 152 3PZ 0.00037 -0.00046 -0.00061 0.00303 -0.00253 153 4XX -0.00004 0.00020 0.00022 -0.00109 0.00101 154 4YY -0.00004 0.00035 0.00009 0.00166 -0.00025 155 4ZZ -0.00003 0.00026 0.00026 -0.00009 0.00003 156 4XY 0.00001 -0.00015 0.00021 0.00007 -0.00015 157 4XZ 0.00004 -0.00011 -0.00020 0.00254 -0.00072 158 4YZ -0.00005 0.00007 0.00013 0.00008 0.00002 159 15 C 1S -0.01353 -0.00220 -0.00284 -0.09083 0.01505 160 2S -0.00065 0.00217 0.00019 0.16945 -0.02973 161 2PX 0.00005 0.00174 0.00174 -0.01466 0.01409 162 2PY 0.00005 -0.00066 0.00046 -0.04657 0.00963 163 2PZ -0.00010 -0.00015 -0.00041 0.01668 -0.01499 164 3S 0.00375 0.00809 0.02416 0.13004 -0.01712 165 3PX 0.00002 0.00079 0.00466 -0.00259 0.00143 166 3PY -0.00115 -0.00311 -0.01141 -0.01294 -0.00027 167 3PZ 0.00115 -0.00202 0.00117 -0.00368 -0.00733 168 4XX 0.00013 0.00013 0.00000 -0.00594 0.00188 169 4YY 0.00002 -0.00037 -0.00083 0.00085 -0.00037 170 4ZZ -0.00013 -0.00034 -0.00064 -0.00009 -0.00054 171 4XY 0.00005 -0.00009 -0.00020 0.00234 -0.00106 172 4XZ -0.00006 0.00003 0.00010 0.00570 -0.00205 173 4YZ 0.00007 0.00001 -0.00014 -0.00228 0.00148 174 16 H 1S -0.00023 0.00030 0.00023 0.03509 -0.01342 175 2S 0.00083 0.00016 -0.00072 0.00135 -0.00330 176 17 H 1S 0.00023 0.00030 -0.00022 0.03509 -0.01343 177 2S -0.00080 0.00016 0.00072 0.00135 -0.00329 178 18 H 1S 0.00000 0.00048 -0.00092 0.03694 -0.00503 179 2S -0.00002 0.00152 -0.00347 0.00571 -0.00021 180 19 H 1S 0.00000 0.00076 -0.00135 0.03970 -0.00617 181 2S -0.00023 0.00037 -0.00023 0.00578 0.00201 182 20 H 1S 0.00000 0.00076 0.00135 0.03970 -0.00616 183 2S 0.00024 0.00037 0.00023 0.00578 0.00201 184 21 H 1S 0.00000 0.00048 0.00093 0.03695 -0.00500 185 2S 0.00002 0.00152 0.00347 0.00571 -0.00021 186 22 H 1S -0.00006 0.00003 -0.00006 0.04104 -0.01212 187 2S -0.00009 -0.00141 -0.00301 0.00393 -0.00228 188 23 H 1S 0.00006 0.00003 0.00006 0.04104 -0.01214 189 2S 0.00009 -0.00141 0.00301 0.00393 -0.00229 16 17 18 19 20 O O O O O Eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60786 -0.60674 1 1 C 1S -0.00900 0.00002 -0.12549 -0.00007 -0.00003 2 2S 0.01867 -0.00005 0.26473 0.00014 0.00006 3 2PX 0.00190 0.00000 0.08970 0.00008 0.00004 4 2PY 0.00000 0.02032 -0.00009 0.19144 0.10718 5 2PZ -0.00114 0.00000 0.02937 0.00006 0.00003 6 3S 0.01547 -0.00004 0.24901 0.00015 0.00006 7 3PX 0.00179 0.00000 0.03687 0.00003 0.00001 8 3PY 0.00000 0.00351 -0.00002 0.05015 0.02900 9 3PZ -0.00125 0.00000 0.00548 0.00002 0.00001 10 4XX -0.00069 0.00000 -0.00319 0.00000 0.00000 11 4YY 0.00018 0.00000 -0.01318 -0.00001 0.00000 12 4ZZ -0.00018 0.00000 0.00618 0.00001 0.00000 13 4XY 0.00000 -0.00231 0.00001 -0.01688 -0.00928 14 4XZ 0.00006 0.00000 -0.00309 0.00000 0.00000 15 4YZ 0.00000 -0.00098 0.00000 -0.00348 -0.00231 16 2 C 1S 0.00174 0.01289 -0.06748 0.08901 0.04415 17 2S -0.00364 -0.02427 0.13635 -0.18395 -0.08954 18 2PX -0.00413 0.01293 -0.08223 -0.01913 -0.01217 19 2PY 0.00114 -0.01633 -0.14869 -0.12313 -0.06062 20 2PZ -0.00958 -0.00039 -0.09434 0.01953 -0.00116 21 3S -0.00390 -0.03252 0.12096 -0.17280 -0.10019 22 3PX -0.00273 0.00415 -0.02112 0.01071 -0.00596 23 3PY -0.00054 0.00230 -0.02741 -0.02814 -0.01106 24 3PZ -0.00227 -0.00541 -0.02662 0.01788 -0.00359 25 4XX 0.00086 0.00050 -0.01166 0.00359 0.00220 26 4YY -0.00005 0.00106 0.00675 0.00674 0.00333 27 4ZZ -0.00072 0.00001 -0.00618 -0.00038 -0.00093 28 4XY -0.00031 0.00114 -0.00834 -0.00293 -0.00201 29 4XZ 0.00024 0.00031 -0.00653 -0.00771 -0.00375 30 4YZ -0.00009 0.00037 -0.00738 0.00401 0.00076 31 3 C 1S 0.00174 -0.01293 -0.06740 -0.08905 -0.04416 32 2S -0.00364 0.02436 0.13618 0.18403 0.08957 33 2PX -0.00413 -0.01290 -0.08230 0.01907 0.01215 34 2PY -0.00113 -0.01630 0.14882 -0.12306 -0.06059 35 2PZ -0.00958 0.00038 -0.09430 -0.01961 0.00111 36 3S -0.00389 0.03257 0.12079 0.17286 0.10021 37 3PX -0.00272 -0.00415 -0.02113 -0.01073 0.00595 38 3PY 0.00055 0.00231 0.02743 -0.02812 -0.01105 39 3PZ -0.00226 0.00540 -0.02661 -0.01791 0.00357 40 4XX 0.00085 -0.00051 -0.01165 -0.00359 -0.00220 41 4YY -0.00005 -0.00106 0.00676 -0.00673 -0.00333 42 4ZZ -0.00072 -0.00001 -0.00618 0.00038 0.00093 43 4XY 0.00031 0.00114 0.00835 -0.00292 -0.00200 44 4XZ 0.00024 -0.00031 -0.00654 0.00770 0.00376 45 4YZ 0.00009 0.00037 0.00738 0.00401 0.00077 46 4 H 1S 0.00563 -0.00002 0.11788 0.00009 0.00004 47 2S 0.00069 0.00000 0.03917 0.00004 0.00002 48 5 H 1S 0.00349 -0.01586 0.05612 -0.11182 -0.04855 49 2S 0.00438 -0.00903 0.01648 -0.04744 -0.01804 50 6 H 1S 0.00349 0.01588 0.05602 0.11187 0.04857 51 2S 0.00438 0.00904 0.01644 0.04746 0.01805 52 7 H 1S 0.00636 -0.00002 0.11736 0.00007 0.00003 53 2S 0.00074 0.00000 0.03372 0.00003 0.00001 54 8 O 1S -0.00040 0.00740 0.06975 0.02379 0.01368 55 2S 0.00086 -0.01624 -0.16283 -0.05622 -0.03024 56 2PX 0.01219 -0.01780 0.10128 -0.18354 -0.10554 57 2PY 0.00340 -0.00707 0.08534 -0.05094 -0.02907 58 2PZ 0.00149 -0.00516 0.04061 -0.12361 -0.06085 59 3S 0.00176 -0.02373 -0.21434 -0.06908 -0.04964 60 3PX 0.00513 -0.00623 0.04075 -0.08594 -0.04647 61 3PY 0.00170 -0.00426 0.04648 -0.02033 -0.01391 62 3PZ -0.00044 -0.00188 0.01501 -0.06030 -0.02579 63 4XX -0.00036 0.00108 0.00066 0.00275 0.00225 64 4YY 0.00037 -0.00002 0.00964 -0.00355 -0.00122 65 4ZZ -0.00015 0.00088 -0.00013 0.00464 0.00288 66 4XY 0.00100 -0.00057 0.00459 -0.00761 -0.00409 67 4XZ 0.00018 0.00028 0.00005 0.00576 0.00239 68 4YZ 0.00007 -0.00012 -0.00057 -0.00444 -0.00203 69 9 O 1S -0.00040 -0.00740 0.06977 -0.02374 -0.01366 70 2S 0.00086 0.01624 -0.16287 0.05609 0.03020 71 2PX 0.01219 0.01774 0.10108 0.18360 0.10557 72 2PY -0.00340 -0.00706 -0.08528 -0.05102 -0.02910 73 2PZ 0.00148 0.00512 0.04046 0.12362 0.06083 74 3S 0.00177 0.02375 -0.21441 0.06891 0.04959 75 3PX 0.00513 0.00620 0.04067 0.08597 0.04649 76 3PY -0.00171 -0.00426 -0.04645 -0.02038 -0.01394 77 3PZ -0.00044 0.00186 0.01495 0.06030 0.02578 78 4XX -0.00036 -0.00108 0.00066 -0.00275 -0.00225 79 4YY 0.00037 0.00002 0.00964 0.00356 0.00122 80 4ZZ -0.00016 -0.00088 -0.00013 -0.00464 -0.00288 81 4XY -0.00100 -0.00056 -0.00458 -0.00761 -0.00409 82 4XZ 0.00018 -0.00027 0.00006 -0.00576 -0.00239 83 4YZ -0.00007 -0.00011 0.00057 -0.00444 -0.00202 84 10 C 1S 0.10624 0.06309 0.00402 -0.04826 0.06570 85 2S -0.20695 -0.12601 -0.00656 0.09806 -0.13450 86 2PX -0.01157 0.01278 0.00192 -0.00082 -0.01191 87 2PY 0.05074 -0.07623 0.00059 0.06179 -0.08489 88 2PZ 0.00458 0.05688 -0.00505 -0.01316 0.01746 89 3S -0.14962 -0.07283 -0.00996 0.07448 -0.09852 90 3PX -0.00587 -0.00393 0.00029 0.00548 -0.00893 91 3PY 0.00539 -0.02419 0.00029 0.01606 -0.03220 92 3PZ -0.00675 -0.00813 0.00103 0.01105 -0.01451 93 4XX 0.00960 0.00422 0.00026 -0.00309 0.00408 94 4YY -0.00497 0.00622 0.00001 -0.00450 0.00600 95 4ZZ 0.00307 -0.00540 0.00065 0.00166 -0.00266 96 4XY -0.00112 0.00055 -0.00029 0.00065 -0.00208 97 4XZ -0.00307 -0.00449 -0.00056 0.00306 -0.00271 98 4YZ -0.00148 0.00491 0.00012 -0.00013 0.00035 99 11 C 1S 0.10624 -0.06310 0.00400 0.04821 -0.06571 100 2S -0.20695 0.12604 -0.00652 -0.09797 0.13453 101 2PX -0.01159 -0.01281 0.00191 0.00087 0.01187 102 2PY -0.05074 -0.07623 -0.00062 0.06189 -0.08487 103 2PZ 0.00456 -0.05688 -0.00506 0.01322 -0.01744 104 3S -0.14962 0.07285 -0.00991 -0.07440 0.09854 105 3PX -0.00587 0.00392 0.00029 -0.00547 0.00892 106 3PY -0.00539 -0.02419 -0.00029 0.01609 -0.03220 107 3PZ -0.00676 0.00813 0.00102 -0.01103 0.01452 108 4XX 0.00960 -0.00422 0.00026 0.00309 -0.00409 109 4YY -0.00497 -0.00622 0.00001 0.00450 -0.00600 110 4ZZ 0.00307 0.00540 0.00065 -0.00166 0.00266 111 4XY 0.00112 0.00055 0.00029 0.00065 -0.00209 112 4XZ -0.00307 0.00449 -0.00056 -0.00305 0.00271 113 4YZ 0.00148 0.00491 -0.00012 -0.00014 0.00035 114 12 C 1S 0.01110 -0.12383 -0.00144 0.02138 -0.01670 115 2S -0.02087 0.24000 0.00197 -0.04440 0.03379 116 2PX -0.05208 -0.01855 0.00996 -0.01728 0.08372 117 2PY -0.01249 0.00645 0.00240 -0.00625 0.00170 118 2PZ -0.09374 0.01781 -0.00584 -0.08349 0.12439 119 3S -0.02238 0.20502 0.00935 -0.04136 0.03939 120 3PX -0.00829 -0.00453 0.00047 -0.00295 0.02182 121 3PY -0.00893 0.00114 0.00470 0.00031 0.00144 122 3PZ -0.01618 -0.00331 -0.00342 -0.02810 0.02698 123 4XX 0.00488 -0.00730 -0.00114 0.00466 -0.00498 124 4YY -0.00068 -0.00066 0.00007 -0.00061 0.00077 125 4ZZ -0.00140 -0.00084 -0.00008 -0.00134 0.00141 126 4XY -0.00412 -0.00285 0.00111 -0.00089 0.00273 127 4XZ 0.00257 0.00642 -0.00095 -0.00057 -0.00398 128 4YZ -0.00795 0.00210 -0.00051 -0.00333 0.00519 129 13 C 1S -0.11055 -0.06889 0.01225 -0.03293 0.09318 130 2S 0.21313 0.13378 -0.02382 0.06797 -0.18842 131 2PX -0.01340 0.02893 0.01597 -0.00111 0.01619 132 2PY 0.03717 -0.06703 -0.00486 -0.03362 0.09456 133 2PZ -0.01862 0.03268 -0.00231 -0.01847 0.01672 134 3S 0.18639 0.10957 -0.02839 0.05793 -0.18528 135 3PX -0.00303 0.00106 0.00733 -0.00233 0.00801 136 3PY 0.00610 -0.01619 0.00043 -0.01275 0.03927 137 3PZ -0.00680 0.00447 -0.00203 -0.00836 0.01289 138 4XX -0.00239 0.00240 0.00072 0.00101 -0.00230 139 4YY 0.00371 -0.00769 -0.00059 -0.00370 0.01034 140 4ZZ -0.00301 0.00348 0.00014 0.00022 -0.00214 141 4XY 0.00093 -0.00242 -0.00011 0.00030 -0.00186 142 4XZ -0.00305 0.00336 0.00019 -0.00214 0.00334 143 4YZ 0.00125 -0.00256 -0.00009 0.00180 -0.00216 144 14 C 1S -0.11054 0.06890 0.01226 0.03291 -0.09319 145 2S 0.21311 -0.13380 -0.02384 -0.06792 0.18846 146 2PX -0.01341 -0.02895 0.01598 0.00107 -0.01619 147 2PY -0.03718 -0.06701 0.00485 -0.03366 0.09453 148 2PZ -0.01863 -0.03268 -0.00232 0.01843 -0.01671 149 3S 0.18636 -0.10959 -0.02843 -0.05788 0.18531 150 3PX -0.00303 -0.00106 0.00732 0.00232 -0.00800 151 3PY -0.00610 -0.01619 -0.00043 -0.01277 0.03926 152 3PZ -0.00681 -0.00447 -0.00204 0.00834 -0.01288 153 4XX -0.00239 -0.00240 0.00072 -0.00101 0.00229 154 4YY 0.00372 0.00769 -0.00059 0.00370 -0.01034 155 4ZZ -0.00301 -0.00347 0.00014 -0.00022 0.00214 156 4XY -0.00093 -0.00241 0.00011 0.00030 -0.00187 157 4XZ -0.00305 -0.00336 0.00019 0.00214 -0.00334 158 4YZ -0.00125 -0.00256 0.00009 0.00179 -0.00216 159 15 C 1S 0.01112 0.12383 -0.00142 -0.02131 0.01673 160 2S -0.02090 -0.24000 0.00193 0.04426 -0.03385 161 2PX -0.05207 0.01857 0.00997 0.01726 -0.08374 162 2PY 0.01251 0.00644 -0.00240 -0.00633 0.00171 163 2PZ -0.09373 -0.01781 -0.00588 0.08350 -0.12437 164 3S -0.02240 -0.20503 0.00934 0.04124 -0.03945 165 3PX -0.00829 0.00453 0.00047 0.00294 -0.02183 166 3PY 0.00893 0.00113 -0.00471 0.00028 0.00144 167 3PZ -0.01618 0.00331 -0.00343 0.02811 -0.02697 168 4XX 0.00488 0.00729 -0.00114 -0.00466 0.00499 169 4YY -0.00068 0.00066 0.00007 0.00061 -0.00077 170 4ZZ -0.00140 0.00084 -0.00008 0.00135 -0.00141 171 4XY 0.00412 -0.00285 -0.00111 -0.00089 0.00273 172 4XZ 0.00257 -0.00642 -0.00095 0.00057 0.00399 173 4YZ 0.00795 0.00210 0.00051 -0.00333 0.00518 174 16 H 1S -0.06029 -0.03698 -0.00392 0.04608 -0.06538 175 2S -0.01166 -0.00208 -0.00250 0.01537 -0.02005 176 17 H 1S -0.06029 0.03699 -0.00390 -0.04604 0.06540 177 2S -0.01165 0.00209 -0.00249 -0.01536 0.02005 178 18 H 1S -0.00368 0.07761 0.00071 -0.01218 0.01483 179 2S -0.00328 0.01835 -0.00130 -0.00153 0.00672 180 19 H 1S 0.07128 0.04460 -0.00441 0.04021 -0.09048 181 2S 0.01671 0.01068 0.00244 0.01900 -0.03193 182 20 H 1S 0.07127 -0.04460 -0.00442 -0.04019 0.09050 183 2S 0.01671 -0.01068 0.00244 -0.01899 0.03194 184 21 H 1S -0.00369 -0.07761 0.00070 0.01210 -0.01486 185 2S -0.00328 -0.01834 -0.00130 0.00149 -0.00674 186 22 H 1S 0.06861 -0.04511 -0.01417 -0.02846 0.08884 187 2S 0.01635 -0.00859 -0.00340 -0.01092 0.03297 188 23 H 1S 0.06862 0.04510 -0.01415 0.02849 -0.08882 189 2S 0.01635 0.00859 -0.00340 0.01094 -0.03296 21 22 23 24 25 O O O O O Eigenvalues -- -0.58530 -0.52881 -0.50066 -0.49470 -0.47085 1 1 C 1S -0.00169 -0.00800 0.00614 0.00293 0.00001 2 2S 0.00471 0.01627 -0.01165 -0.00569 -0.00003 3 2PX 0.01515 0.20377 -0.11771 0.04145 -0.00007 4 2PY 0.00008 -0.00004 -0.00003 -0.00003 -0.09020 5 2PZ 0.01694 0.04309 0.34132 0.05999 0.00002 6 3S 0.00452 0.03590 -0.02010 -0.00545 -0.00004 7 3PX 0.00584 0.06428 -0.04605 0.01728 -0.00002 8 3PY 0.00002 -0.00002 -0.00002 -0.00002 -0.03621 9 3PZ 0.00686 0.01505 0.14602 0.02879 0.00001 10 4XX -0.00153 -0.01012 -0.00514 -0.00337 0.00000 11 4YY 0.00064 -0.00083 0.00161 0.00070 0.00001 12 4ZZ 0.00033 0.00857 0.00266 0.00255 0.00000 13 4XY -0.00001 0.00000 0.00000 0.00000 0.00457 14 4XZ -0.00154 -0.01018 0.00344 -0.00243 0.00000 15 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00103 16 2 C 1S 0.00885 -0.00678 -0.00868 -0.00119 0.00726 17 2S -0.01993 0.01228 0.01789 0.00212 -0.01255 18 2PX -0.02567 -0.05774 -0.10452 -0.03585 0.06157 19 2PY 0.04654 0.21742 -0.01414 0.03978 -0.01434 20 2PZ 0.00650 -0.13481 0.04033 -0.00946 0.05790 21 3S -0.00700 0.03720 0.02142 0.00966 -0.02716 22 3PX -0.00770 -0.01422 -0.04868 -0.01173 0.01897 23 3PY 0.01442 0.06585 -0.00111 0.01150 -0.00623 24 3PZ 0.00648 -0.04206 0.02318 -0.00168 0.00899 25 4XX 0.00114 -0.00186 -0.01050 -0.00125 0.00206 26 4YY -0.00083 0.00059 0.00177 -0.00001 -0.00143 27 4ZZ 0.00139 0.00466 0.00661 0.00177 -0.00026 28 4XY 0.00099 0.00714 0.00139 0.00409 0.00666 29 4XZ -0.00105 -0.00106 0.00003 -0.00121 0.00358 30 4YZ 0.00077 0.00165 -0.00161 -0.00003 0.00633 31 3 C 1S 0.00878 -0.00677 -0.00867 -0.00119 -0.00728 32 2S -0.01979 0.01226 0.01788 0.00210 0.01259 33 2PX -0.02563 -0.05778 -0.10456 -0.03589 -0.06164 34 2PY -0.04664 -0.21740 0.01411 -0.03978 -0.01432 35 2PZ 0.00646 -0.13488 0.04033 -0.00950 -0.05803 36 3S -0.00687 0.03719 0.02138 0.00965 0.02719 37 3PX -0.00770 -0.01421 -0.04869 -0.01174 -0.01899 38 3PY -0.01445 -0.06583 0.00109 -0.01151 -0.00622 39 3PZ 0.00646 -0.04206 0.02317 -0.00169 -0.00904 40 4XX 0.00114 -0.00186 -0.01051 -0.00125 -0.00207 41 4YY -0.00083 0.00060 0.00177 -0.00001 0.00143 42 4ZZ 0.00139 0.00465 0.00662 0.00177 0.00026 43 4XY -0.00099 -0.00713 -0.00139 -0.00408 0.00666 44 4XZ -0.00104 -0.00106 0.00003 -0.00121 -0.00357 45 4YZ -0.00077 -0.00165 0.00161 0.00003 0.00633 46 4 H 1S 0.00989 0.05252 0.14695 0.03201 -0.00001 47 2S 0.00325 0.03538 0.09051 0.01700 -0.00001 48 5 H 1S 0.00729 0.12868 0.00785 0.01867 -0.05124 49 2S 0.00507 0.08379 0.00860 0.00893 -0.04016 50 6 H 1S 0.00739 0.12869 0.00787 0.01869 0.05132 51 2S 0.00512 0.08381 0.00861 0.00894 0.04022 52 7 H 1S 0.00258 0.07567 -0.15167 -0.00266 -0.00005 53 2S 0.00192 0.05464 -0.09211 0.00216 -0.00003 54 8 O 1S -0.00714 -0.03099 -0.01200 -0.01354 0.00505 55 2S 0.01758 0.07135 0.02254 0.03028 -0.01040 56 2PX 0.00044 0.02480 -0.07668 -0.00503 0.09819 57 2PY -0.02711 -0.20565 -0.02759 -0.06727 0.01471 58 2PZ 0.01265 -0.03924 0.21117 0.02049 0.04807 59 3S 0.01959 0.10267 0.05784 0.05109 -0.02818 60 3PX 0.00315 0.02184 -0.04786 0.00030 0.05227 61 3PY -0.01602 -0.12147 -0.01157 -0.03849 0.00479 62 3PZ 0.00768 -0.01901 0.11918 0.01131 0.02388 63 4XX 0.00185 0.00788 0.00095 0.00238 0.00099 64 4YY -0.00183 -0.01783 -0.00218 -0.00564 0.00138 65 4ZZ 0.00042 0.00773 -0.00409 0.00093 0.00028 66 4XY 0.00171 0.00926 -0.00575 0.00109 0.00433 67 4XZ 0.00006 0.00312 0.00349 0.00141 -0.00055 68 4YZ 0.00200 0.00441 0.01510 0.00350 0.00187 69 9 O 1S -0.00715 -0.03099 -0.01199 -0.01354 -0.00507 70 2S 0.01762 0.07134 0.02251 0.03028 0.01045 71 2PX 0.00059 0.02468 -0.07663 -0.00509 -0.09810 72 2PY 0.02706 0.20559 0.02751 0.06723 0.01476 73 2PZ 0.01277 -0.03922 0.21105 0.02045 -0.04797 74 3S 0.01963 0.10267 0.05778 0.05109 0.02826 75 3PX 0.00322 0.02178 -0.04782 0.00027 -0.05223 76 3PY 0.01599 0.12143 0.01153 0.03847 0.00482 77 3PZ 0.00774 -0.01900 0.11911 0.01128 -0.02383 78 4XX 0.00184 0.00787 0.00095 0.00238 -0.00100 79 4YY -0.00183 -0.01783 -0.00217 -0.00563 -0.00138 80 4ZZ 0.00041 0.00773 -0.00410 0.00093 -0.00028 81 4XY -0.00172 -0.00926 0.00574 -0.00109 0.00433 82 4XZ 0.00005 0.00312 0.00349 0.00141 0.00055 83 4YZ -0.00200 -0.00441 -0.01509 -0.00350 0.00187 84 10 C 1S 0.05845 -0.01089 0.00235 0.00660 -0.06596 85 2S -0.11865 0.02265 -0.00934 -0.01362 0.13624 86 2PX -0.03658 0.02235 0.04201 -0.07600 0.03237 87 2PY 0.13440 -0.00832 0.00192 -0.11881 0.07722 88 2PZ -0.11861 0.05575 0.02885 -0.16566 0.08022 89 3S -0.10307 0.02503 0.00651 -0.02697 0.13748 90 3PX -0.01228 0.00563 0.02136 -0.02400 0.01680 91 3PY 0.03057 -0.00053 -0.00086 -0.03598 0.02319 92 3PZ -0.03833 0.01640 0.00093 -0.05351 0.04404 93 4XX 0.00366 -0.00084 0.00057 -0.00135 -0.00217 94 4YY -0.00402 0.00138 -0.00071 -0.00242 -0.00884 95 4ZZ 0.00655 -0.00074 0.00002 -0.00106 0.00152 96 4XY -0.00205 0.00071 -0.00017 -0.00033 0.00427 97 4XZ -0.00165 0.00084 -0.00177 -0.00235 0.00539 98 4YZ -0.00623 0.00036 0.00056 0.00215 0.01050 99 11 C 1S 0.05846 -0.01091 0.00233 0.00660 0.06596 100 2S -0.11867 0.02269 -0.00928 -0.01361 -0.13624 101 2PX -0.03663 0.02236 0.04201 -0.07597 -0.03234 102 2PY -0.13438 0.00829 -0.00197 0.11884 0.07721 103 2PZ -0.11862 0.05576 0.02887 -0.16567 -0.08020 104 3S -0.10307 0.02505 0.00655 -0.02695 -0.13747 105 3PX -0.01229 0.00563 0.02137 -0.02399 -0.01680 106 3PY -0.03056 0.00051 0.00083 0.03599 0.02319 107 3PZ -0.03834 0.01642 0.00095 -0.05352 -0.04403 108 4XX 0.00366 -0.00084 0.00057 -0.00134 0.00218 109 4YY -0.00402 0.00138 -0.00071 -0.00242 0.00884 110 4ZZ 0.00655 -0.00074 0.00002 -0.00106 -0.00152 111 4XY 0.00205 -0.00071 0.00017 0.00033 0.00428 112 4XZ -0.00165 0.00084 -0.00177 -0.00235 -0.00539 113 4YZ 0.00623 -0.00037 -0.00056 -0.00215 0.01050 114 12 C 1S -0.10190 0.01259 0.00928 0.00854 -0.05985 115 2S 0.20613 -0.02572 -0.01814 -0.01988 0.12489 116 2PX 0.00489 0.01667 0.03679 -0.02438 0.01421 117 2PY -0.07417 -0.02933 -0.01543 0.20213 -0.11462 118 2PZ -0.00524 -0.01581 -0.02810 0.00684 -0.07698 119 3S 0.19022 -0.02821 -0.02649 -0.02167 0.13286 120 3PX 0.00390 0.01202 0.01483 -0.00522 0.00405 121 3PY -0.03168 -0.01516 -0.01014 0.08184 -0.04980 122 3PZ -0.01129 -0.00517 -0.00889 -0.00107 -0.04248 123 4XX -0.00824 0.00105 0.00208 0.00014 -0.00657 124 4YY 0.00398 -0.00035 0.00028 -0.00246 0.01070 125 4ZZ -0.00814 0.00227 0.00144 -0.00172 -0.01136 126 4XY -0.00177 0.00014 0.00179 -0.00068 -0.00208 127 4XZ -0.00022 -0.00117 -0.00056 -0.00175 -0.00372 128 4YZ -0.00058 -0.00018 -0.00157 0.00196 -0.00131 129 13 C 1S 0.04070 -0.00055 -0.00048 0.00253 0.04568 130 2S -0.08231 0.00017 0.00107 -0.00467 -0.09251 131 2PX 0.08040 0.00161 0.02408 0.06517 0.09587 132 2PY -0.07816 -0.00868 -0.00010 0.09210 0.03426 133 2PZ 0.07205 -0.04597 -0.05563 0.09588 0.05656 134 3S -0.08200 0.00458 0.00443 -0.01096 -0.12495 135 3PX 0.02709 0.00453 0.01234 0.02440 0.04121 136 3PY -0.02369 -0.00287 -0.00033 0.03840 0.01620 137 3PZ 0.02414 -0.01340 -0.02145 0.03972 0.02437 138 4XX 0.00245 -0.00037 -0.00036 -0.00149 -0.00162 139 4YY -0.00226 -0.00009 0.00018 -0.00060 0.00757 140 4ZZ 0.00248 0.00067 0.00084 -0.00205 -0.00237 141 4XY -0.00348 -0.00053 -0.00023 0.00268 -0.00843 142 4XZ 0.00679 -0.00193 -0.00111 0.00538 0.00581 143 4YZ -0.00370 0.00018 0.00057 0.00210 -0.00562 144 14 C 1S 0.04070 -0.00054 -0.00047 0.00253 -0.04567 145 2S -0.08231 0.00014 0.00105 -0.00467 0.09251 146 2PX 0.08043 0.00162 0.02409 0.06514 -0.09595 147 2PY 0.07813 0.00868 0.00009 -0.09214 0.03432 148 2PZ 0.07205 -0.04596 -0.05563 0.09586 -0.05648 149 3S -0.08200 0.00456 0.00442 -0.01096 0.12495 150 3PX 0.02709 0.00454 0.01235 0.02438 -0.04124 151 3PY 0.02369 0.00287 0.00033 -0.03840 0.01622 152 3PZ 0.02414 -0.01339 -0.02145 0.03972 -0.02433 153 4XX 0.00245 -0.00037 -0.00036 -0.00148 0.00161 154 4YY -0.00227 -0.00009 0.00018 -0.00060 -0.00757 155 4ZZ 0.00247 0.00067 0.00084 -0.00205 0.00237 156 4XY 0.00348 0.00053 0.00023 -0.00268 -0.00844 157 4XZ 0.00679 -0.00193 -0.00111 0.00537 -0.00582 158 4YZ 0.00369 -0.00018 -0.00057 -0.00210 -0.00562 159 15 C 1S -0.10191 0.01258 0.00926 0.00854 0.05985 160 2S 0.20614 -0.02570 -0.01811 -0.01990 -0.12489 161 2PX 0.00490 0.01669 0.03681 -0.02444 -0.01426 162 2PY 0.07417 0.02936 0.01544 -0.20211 -0.11458 163 2PZ -0.00522 -0.01585 -0.02814 0.00683 0.07700 164 3S 0.19024 -0.02821 -0.02649 -0.02167 -0.13288 165 3PX 0.00391 0.01204 0.01483 -0.00524 -0.00407 166 3PY 0.03168 0.01518 0.01015 -0.08185 -0.04978 167 3PZ -0.01128 -0.00518 -0.00891 -0.00107 0.04249 168 4XX -0.00824 0.00105 0.00208 0.00014 0.00658 169 4YY 0.00398 -0.00035 0.00028 -0.00246 -0.01070 170 4ZZ -0.00814 0.00227 0.00144 -0.00172 0.01136 171 4XY 0.00177 -0.00014 -0.00179 0.00068 -0.00208 172 4XZ -0.00022 -0.00117 -0.00056 -0.00175 0.00372 173 4YZ 0.00058 0.00018 0.00157 -0.00196 -0.00131 174 16 H 1S -0.06479 0.03299 0.01759 -0.11823 0.12808 175 2S -0.02650 0.02055 0.01787 -0.07922 0.07733 176 17 H 1S -0.06480 0.03302 0.01763 -0.11823 -0.12806 177 2S -0.02651 0.02055 0.01789 -0.07923 -0.07732 178 18 H 1S 0.11594 0.00612 0.00311 -0.11394 0.12718 179 2S 0.05033 0.00712 0.00337 -0.06907 0.07883 180 19 H 1S -0.04273 0.02717 0.03110 -0.06037 -0.06687 181 2S -0.02045 0.02295 0.02215 -0.03979 -0.03628 182 20 H 1S -0.04273 0.02716 0.03109 -0.06038 0.06685 183 2S -0.02046 0.02294 0.02214 -0.03980 0.03627 184 21 H 1S 0.11594 0.00615 0.00313 -0.11393 -0.12716 185 2S 0.05033 0.00714 0.00338 -0.06906 -0.07881 186 22 H 1S -0.04628 -0.00437 -0.01778 -0.03887 0.08957 187 2S -0.02120 -0.00131 -0.01085 -0.02752 0.05312 188 23 H 1S -0.04629 -0.00434 -0.01776 -0.03889 -0.08952 189 2S -0.02120 -0.00130 -0.01084 -0.02752 -0.05309 26 27 28 29 30 O O O O O Eigenvalues -- -0.45310 -0.45144 -0.43987 -0.40848 -0.39752 1 1 C 1S 0.01426 0.00005 -0.02213 0.00482 -0.00001 2 2S -0.02960 -0.00010 0.04354 -0.01007 0.00002 3 2PX -0.14659 -0.00051 0.26762 -0.01851 -0.00003 4 2PY -0.00096 0.19254 -0.00017 0.00004 -0.03017 5 2PZ -0.16280 -0.00071 0.02317 -0.04744 0.00001 6 3S -0.03610 -0.00011 0.06234 -0.01054 0.00002 7 3PX -0.05680 -0.00020 0.09986 -0.00632 -0.00001 8 3PY -0.00041 0.08481 -0.00009 0.00002 -0.00597 9 3PZ -0.06677 -0.00030 0.00881 -0.01646 0.00001 10 4XX -0.00217 0.00000 0.01174 -0.00167 0.00000 11 4YY 0.01760 0.00006 -0.02778 0.00656 -0.00001 12 4ZZ -0.01539 -0.00006 0.01588 -0.00455 0.00000 13 4XY 0.00004 -0.00856 0.00000 0.00000 0.00155 14 4XZ 0.00032 0.00000 -0.00580 -0.00232 0.00000 15 4YZ 0.00003 -0.00422 0.00000 0.00000 0.00340 16 2 C 1S 0.01995 -0.03897 -0.00117 0.00035 0.01173 17 2S -0.04528 0.07649 0.00587 -0.00407 -0.01813 18 2PX -0.06070 -0.11959 0.07464 -0.03513 -0.00403 19 2PY -0.00067 0.06450 0.00050 -0.01629 -0.00904 20 2PZ -0.04947 -0.19281 0.20322 -0.02440 0.02231 21 3S -0.05390 0.13074 0.00412 0.00476 -0.08514 22 3PX -0.02721 -0.03253 0.01629 -0.01111 -0.00797 23 3PY -0.00924 -0.00145 0.00218 -0.00686 0.02886 24 3PZ -0.01686 -0.05478 0.07791 -0.00587 0.00032 25 4XX 0.00567 -0.00748 0.00366 -0.00230 -0.00062 26 4YY -0.00143 0.00155 -0.00209 0.00056 0.00203 27 4ZZ 0.00053 0.00160 -0.00342 0.00105 0.00098 28 4XY -0.00284 -0.01269 0.00595 0.00017 -0.00031 29 4XZ -0.00214 -0.00509 0.00268 -0.00240 -0.00030 30 4YZ -0.00237 -0.02117 0.00410 -0.00023 0.00355 31 3 C 1S 0.01954 0.03918 -0.00121 0.00036 -0.01173 32 2S -0.04448 -0.07696 0.00594 -0.00409 0.01813 33 2PX -0.06188 0.11917 0.07447 -0.03507 0.00407 34 2PY 0.00001 0.06442 -0.00061 0.01631 -0.00913 35 2PZ -0.05142 0.19252 0.20286 -0.02433 -0.02229 36 3S -0.05249 -0.13129 0.00427 0.00473 0.08512 37 3PX -0.02752 0.03231 0.01625 -0.01110 0.00798 38 3PY 0.00928 -0.00139 -0.00219 0.00684 0.02884 39 3PZ -0.01739 0.05468 0.07781 -0.00587 -0.00031 40 4XX 0.00559 0.00754 0.00365 -0.00229 0.00063 41 4YY -0.00142 -0.00157 -0.00209 0.00056 -0.00203 42 4ZZ 0.00054 -0.00159 -0.00341 0.00104 -0.00098 43 4XY 0.00297 -0.01267 -0.00594 -0.00017 -0.00030 44 4XZ -0.00218 0.00507 0.00267 -0.00240 0.00031 45 4YZ 0.00258 -0.02116 -0.00406 0.00022 0.00355 46 4 H 1S -0.12955 -0.00053 0.08171 -0.03914 0.00002 47 2S -0.09071 -0.00037 0.05721 -0.03255 0.00001 48 5 H 1S 0.01675 0.17744 -0.09713 0.00890 -0.02032 49 2S 0.02756 0.13980 -0.07215 0.00584 -0.01265 50 6 H 1S 0.01857 -0.17738 -0.09683 0.00884 0.02034 51 2S 0.02900 -0.13961 -0.07190 0.00577 0.01267 52 7 H 1S -0.03437 -0.00007 0.14786 0.00073 -0.00001 53 2S -0.02405 -0.00005 0.10852 0.00333 -0.00001 54 8 O 1S -0.01020 -0.01720 0.01854 -0.00592 0.00590 55 2S 0.02362 0.03789 -0.04258 0.01227 -0.00927 56 2PX 0.13037 -0.22418 -0.19720 0.04910 0.02976 57 2PY 0.05509 -0.03559 -0.03806 -0.01566 0.03588 58 2PZ 0.02785 -0.06193 -0.09760 0.02818 -0.03718 59 3S 0.04535 0.08352 -0.07709 0.02613 -0.03742 60 3PX 0.06917 -0.11841 -0.10815 0.02767 0.02346 61 3PY 0.02785 -0.01181 -0.01580 -0.01340 0.01959 62 3PZ 0.00922 -0.02665 -0.05162 0.01715 -0.02469 63 4XX -0.00430 -0.00125 0.00751 -0.00015 0.00020 64 4YY 0.00405 -0.00195 -0.00336 -0.00144 0.00256 65 4ZZ -0.00296 -0.00341 0.00023 -0.00108 0.00230 66 4XY 0.00544 -0.00934 -0.00786 0.00224 0.00096 67 4XZ -0.00455 0.00005 0.00244 -0.00178 0.00047 68 4YZ -0.00086 -0.00242 -0.00408 0.00080 -0.00167 69 9 O 1S -0.01038 0.01712 0.01852 -0.00592 -0.00588 70 2S 0.02402 -0.03770 -0.04254 0.01226 0.00922 71 2PX 0.12814 0.22517 -0.19766 0.04918 -0.02983 72 2PY -0.05468 -0.03604 0.03809 0.01566 0.03576 73 2PZ 0.02726 0.06201 -0.09767 0.02826 0.03716 74 3S 0.04625 -0.08314 -0.07698 0.02611 0.03731 75 3PX 0.06799 0.11894 -0.10840 0.02770 -0.02350 76 3PY -0.02771 -0.01203 0.01581 0.01341 0.01952 77 3PZ 0.00897 0.02664 -0.05165 0.01720 0.02468 78 4XX -0.00431 0.00122 0.00751 -0.00015 -0.00020 79 4YY 0.00402 0.00199 -0.00336 -0.00144 -0.00255 80 4ZZ -0.00299 0.00338 0.00022 -0.00108 -0.00230 81 4XY -0.00535 -0.00938 0.00788 -0.00225 0.00096 82 4XZ -0.00455 -0.00009 0.00245 -0.00178 -0.00047 83 4YZ 0.00088 -0.00240 0.00408 -0.00081 -0.00167 84 10 C 1S -0.00250 -0.02761 0.00239 -0.00474 0.00868 85 2S 0.00803 0.05884 -0.00484 0.00977 -0.02299 86 2PX 0.02539 0.02556 0.03923 -0.00423 0.08805 87 2PY -0.06143 0.03331 -0.00969 0.19370 0.01382 88 2PZ 0.00814 0.04842 -0.01800 -0.17663 0.17993 89 3S 0.00171 0.06825 -0.00680 0.01265 -0.02900 90 3PX 0.01167 0.00271 0.02087 0.00361 0.02637 91 3PY -0.01749 0.01942 -0.00212 0.07022 0.03521 92 3PZ 0.00435 0.01268 -0.00706 -0.06669 0.03027 93 4XX -0.00168 -0.00126 -0.00048 -0.00201 0.00013 94 4YY 0.00109 -0.00304 -0.00031 -0.00312 0.00826 95 4ZZ 0.00046 0.00162 0.00092 0.00348 -0.00319 96 4XY -0.00029 0.00282 -0.00068 -0.00043 0.00635 97 4XZ -0.00143 0.00226 -0.00273 -0.00258 -0.00098 98 4YZ 0.00129 0.00534 0.00071 -0.00129 0.01036 99 11 C 1S -0.00277 0.02758 0.00238 -0.00473 -0.00868 100 2S 0.00861 -0.05875 -0.00482 0.00975 0.02298 101 2PX 0.02567 -0.02524 0.03924 -0.00437 -0.08804 102 2PY 0.06109 0.03404 0.00966 -0.19368 0.01386 103 2PZ 0.00860 -0.04832 -0.01796 -0.17673 -0.17983 104 3S 0.00236 -0.06822 -0.00678 0.01260 0.02899 105 3PX 0.01170 -0.00256 0.02086 0.00357 -0.02637 106 3PY 0.01728 0.01963 0.00208 -0.07021 0.03523 107 3PZ 0.00447 -0.01263 -0.00707 -0.06671 -0.03023 108 4XX -0.00169 0.00124 -0.00048 -0.00201 -0.00012 109 4YY 0.00106 0.00305 -0.00030 -0.00312 -0.00826 110 4ZZ 0.00047 -0.00162 0.00092 0.00348 0.00319 111 4XY 0.00027 0.00283 0.00067 0.00044 0.00635 112 4XZ -0.00141 -0.00228 -0.00273 -0.00258 0.00099 113 4YZ -0.00134 0.00533 -0.00071 0.00130 0.01036 114 12 C 1S -0.00324 -0.02707 0.00008 0.00107 -0.02666 115 2S 0.00546 0.05467 -0.00164 -0.00167 0.06291 116 2PX 0.02772 -0.02366 0.05384 0.14841 -0.07351 117 2PY 0.02390 -0.03885 0.01058 0.03115 0.26788 118 2PZ -0.07839 -0.01366 -0.02386 0.23031 0.06599 119 3S 0.01434 0.07832 0.00698 -0.01371 0.08741 120 3PX 0.01393 -0.00664 0.02308 0.05357 -0.02930 121 3PY 0.01525 -0.00831 0.01333 0.00547 0.07495 122 3PZ -0.03219 0.00683 -0.01206 0.07459 0.03257 123 4XX -0.00548 -0.00127 -0.00108 -0.00396 0.00213 124 4YY 0.00118 0.00414 0.00074 -0.00235 -0.01220 125 4ZZ 0.00336 -0.00631 0.00122 0.00491 0.00201 126 4XY 0.00147 -0.00120 0.00204 0.00381 -0.00061 127 4XZ 0.00088 0.00060 0.00109 -0.00210 0.00072 128 4YZ -0.00202 0.00007 -0.00107 0.00380 0.00285 129 13 C 1S 0.00075 0.00722 -0.00407 0.00367 -0.00875 130 2S -0.00127 -0.01264 0.00952 -0.00881 0.01490 131 2PX 0.20965 0.00767 0.09204 -0.11208 0.02586 132 2PY -0.00037 0.00189 0.02190 0.13299 0.01532 133 2PZ -0.13941 0.05193 -0.10841 -0.16389 0.14481 134 3S -0.00468 -0.02629 0.00947 -0.02053 0.06319 135 3PX 0.09159 -0.00668 0.03537 -0.04793 0.00822 136 3PY 0.00059 -0.00938 0.00668 0.06658 0.03970 137 3PZ -0.06155 0.01853 -0.05198 -0.07194 0.06740 138 4XX -0.00866 0.00041 -0.00514 -0.00223 0.00290 139 4YY -0.00005 0.00202 0.00105 0.00154 -0.00510 140 4ZZ 0.00720 -0.00095 0.00403 0.00299 0.00019 141 4XY -0.00157 -0.00106 -0.00050 0.00199 0.00143 142 4XZ 0.00238 0.00246 0.00065 -0.00408 0.00623 143 4YZ 0.00203 -0.00436 0.00163 0.00189 -0.00696 144 14 C 1S 0.00082 -0.00722 -0.00409 0.00367 0.00875 145 2S -0.00138 0.01264 0.00956 -0.00882 -0.01489 146 2PX 0.20969 -0.00535 0.09196 -0.11209 -0.02580 147 2PY 0.00033 0.00189 -0.02188 -0.13293 0.01531 148 2PZ -0.13890 -0.05346 -0.10839 -0.16396 -0.14473 149 3S -0.00491 0.02625 0.00951 -0.02054 -0.06316 150 3PX 0.09152 0.00768 0.03532 -0.04794 -0.00819 151 3PY -0.00050 -0.00938 -0.00665 -0.06655 0.03969 152 3PZ -0.06136 -0.01921 -0.05197 -0.07197 -0.06736 153 4XX -0.00866 -0.00051 -0.00514 -0.00223 -0.00291 154 4YY -0.00003 -0.00202 0.00104 0.00154 0.00511 155 4ZZ 0.00719 0.00103 0.00403 0.00299 -0.00020 156 4XY 0.00158 -0.00104 0.00049 -0.00198 0.00143 157 4XZ 0.00241 -0.00243 0.00065 -0.00408 -0.00623 158 4YZ -0.00199 -0.00438 -0.00163 -0.00189 -0.00696 159 15 C 1S -0.00351 0.02703 0.00007 0.00109 0.02666 160 2S 0.00601 -0.05461 -0.00164 -0.00169 -0.06290 161 2PX 0.02742 0.02395 0.05381 0.14843 0.07355 162 2PY -0.02356 -0.03912 -0.01064 -0.03115 0.26784 163 2PZ -0.07854 0.01274 -0.02386 0.23025 -0.06608 164 3S 0.01512 -0.07816 0.00702 -0.01376 -0.08739 165 3PX 0.01384 0.00679 0.02308 0.05359 0.02932 166 3PY -0.01517 -0.00848 -0.01337 -0.00547 0.07494 167 3PZ -0.03212 -0.00721 -0.01204 0.07456 -0.03260 168 4XX -0.00549 0.00121 -0.00108 -0.00397 -0.00213 169 4YY 0.00121 -0.00412 0.00074 -0.00235 0.01220 170 4ZZ 0.00330 0.00635 0.00121 0.00492 -0.00201 171 4XY -0.00145 -0.00121 -0.00204 -0.00381 -0.00061 172 4XZ 0.00089 -0.00059 0.00109 -0.00210 -0.00072 173 4YZ 0.00202 0.00010 0.00107 -0.00380 0.00285 174 16 H 1S -0.00488 0.06593 -0.00444 -0.02096 0.10619 175 2S -0.00688 0.04506 -0.00463 -0.02015 0.10362 176 17 H 1S -0.00424 -0.06598 -0.00440 -0.02104 -0.10615 177 2S -0.00645 -0.04514 -0.00460 -0.02023 -0.10359 178 18 H 1S -0.00549 0.04740 -0.00168 -0.01723 -0.14878 179 2S -0.00413 0.03226 0.00270 -0.01649 -0.15130 180 19 H 1S 0.09822 -0.04009 0.06518 0.05049 -0.07715 181 2S 0.07780 -0.03752 0.04260 0.04868 -0.06554 182 20 H 1S 0.09780 0.04116 0.06516 0.05054 0.07712 183 2S 0.07741 0.03837 0.04257 0.04872 0.06552 184 21 H 1S -0.00504 -0.04746 -0.00171 -0.01722 0.14877 185 2S -0.00384 -0.03230 0.00268 -0.01646 0.15129 186 22 H 1S -0.13165 0.00262 -0.06576 0.00961 -0.01171 187 2S -0.09847 0.00476 -0.05394 0.01196 -0.00674 188 23 H 1S -0.13162 -0.00408 -0.06580 0.00966 0.01166 189 2S -0.09842 -0.00587 -0.05396 0.01200 0.00669 31 32 33 34 35 O O O O O Eigenvalues -- -0.38849 -0.37954 -0.36267 -0.35121 -0.34583 1 1 C 1S -0.01613 -0.02994 -0.00001 0.00002 0.02288 2 2S 0.04098 0.07404 0.00003 -0.00004 -0.05581 3 2PX -0.07073 -0.12802 -0.00006 0.00007 0.03499 4 2PY -0.00002 -0.00004 -0.07700 -0.13512 -0.00002 5 2PZ 0.05922 0.10320 -0.00002 0.00009 0.20388 6 3S 0.04031 0.07739 0.00002 -0.00006 -0.07806 7 3PX -0.02311 -0.05228 -0.00003 0.00004 0.03713 8 3PY 0.00000 0.00000 -0.00727 0.00273 -0.00004 9 3PZ 0.02009 0.02752 0.00001 0.00004 0.05912 10 4XX 0.00215 0.00363 0.00000 -0.00001 -0.01382 11 4YY -0.00708 -0.01380 -0.00001 0.00000 0.00257 12 4ZZ 0.00454 0.00872 0.00000 0.00001 0.01489 13 4XY 0.00000 0.00000 0.00316 0.01643 -0.00001 14 4XZ 0.00716 0.01399 0.00000 0.00001 0.01267 15 4YZ 0.00000 0.00000 0.01703 0.01361 0.00001 16 2 C 1S 0.00536 0.01143 0.01223 0.01542 -0.00447 17 2S -0.01192 -0.02439 -0.02565 -0.03484 0.01596 18 2PX 0.06331 0.11944 -0.09579 -0.08547 0.14536 19 2PY 0.11746 0.23038 -0.00440 0.02339 -0.18102 20 2PZ -0.02591 -0.04972 0.04165 -0.07333 -0.07952 21 3S -0.02489 -0.04560 -0.05271 -0.07162 0.00430 22 3PX 0.03420 0.05474 -0.06075 -0.00087 0.08090 23 3PY 0.02760 0.05933 0.01997 0.06541 -0.05895 24 3PZ -0.00512 -0.02497 0.02724 -0.00320 -0.06470 25 4XX 0.00331 0.00954 -0.00702 -0.01075 0.00084 26 4YY -0.00439 -0.00880 0.00347 0.01021 0.00548 27 4ZZ 0.00385 0.00627 0.00550 0.00159 -0.01066 28 4XY -0.00345 -0.00531 -0.00403 0.00058 0.00013 29 4XZ 0.00492 0.00891 -0.00344 -0.00607 -0.00358 30 4YZ -0.00192 -0.00362 0.00541 -0.00104 0.00793 31 3 C 1S 0.00536 0.01143 -0.01222 -0.01543 -0.00447 32 2S -0.01190 -0.02438 0.02565 0.03487 0.01596 33 2PX 0.06328 0.11942 0.09568 0.08553 0.14536 34 2PY -0.11745 -0.23035 -0.00463 0.02362 0.18102 35 2PZ -0.02594 -0.04974 -0.04162 0.07328 -0.07964 36 3S -0.02485 -0.04560 0.05271 0.07165 0.00432 37 3PX 0.03418 0.05472 0.06068 0.00089 0.08096 38 3PY -0.02758 -0.05928 0.01991 0.06548 0.05891 39 3PZ -0.00514 -0.02497 -0.02721 0.00317 -0.06473 40 4XX 0.00331 0.00954 0.00702 0.01075 0.00084 41 4YY -0.00439 -0.00880 -0.00348 -0.01020 0.00549 42 4ZZ 0.00385 0.00627 -0.00548 -0.00160 -0.01067 43 4XY 0.00345 0.00532 -0.00403 0.00057 -0.00014 44 4XZ 0.00492 0.00892 0.00344 0.00606 -0.00359 45 4YZ 0.00192 0.00362 0.00542 -0.00105 -0.00792 46 4 H 1S 0.04904 0.09029 0.00000 0.00006 0.12355 47 2S 0.03187 0.07214 -0.00001 0.00007 0.13817 48 5 H 1S 0.04811 0.08528 -0.01210 0.03987 -0.06526 49 2S 0.05600 0.08494 -0.00480 0.03835 -0.07197 50 6 H 1S 0.04812 0.08528 0.01217 -0.03995 -0.06524 51 2S 0.05602 0.08496 0.00487 -0.03844 -0.07195 52 7 H 1S -0.03785 -0.06854 -0.00001 -0.00002 -0.09775 53 2S -0.04377 -0.07975 -0.00001 -0.00002 -0.09746 54 8 O 1S 0.02075 0.03797 0.01954 0.03007 -0.01777 55 2S -0.04039 -0.07510 -0.03664 -0.06083 0.03512 56 2PX -0.05053 -0.09529 0.08885 -0.02276 0.07158 57 2PY 0.10236 0.19218 0.14266 0.33794 -0.12052 58 2PZ -0.04938 -0.11001 -0.22305 -0.13250 -0.10210 59 3S -0.10040 -0.17943 -0.09440 -0.10695 0.08852 60 3PX -0.03135 -0.06232 0.06566 -0.01545 0.05544 61 3PY 0.06392 0.12125 0.09042 0.22452 -0.07450 62 3PZ -0.02978 -0.06850 -0.14863 -0.09400 -0.06647 63 4XX -0.00133 -0.00311 -0.00290 -0.00206 -0.00657 64 4YY 0.00802 0.01402 0.00757 0.01587 -0.00858 65 4ZZ 0.00361 0.00684 0.00645 0.00015 0.00655 66 4XY -0.00077 -0.00114 0.00274 -0.00341 -0.00056 67 4XZ 0.00198 0.00373 0.00015 0.00069 0.00437 68 4YZ -0.00086 -0.00260 -0.01083 -0.01030 -0.00482 69 9 O 1S 0.02075 0.03797 -0.01952 -0.03011 -0.01776 70 2S -0.04038 -0.07509 0.03660 0.06091 0.03510 71 2PX -0.05053 -0.09530 -0.08890 0.02281 0.07127 72 2PY -0.10229 -0.19201 0.14247 0.33815 0.12026 73 2PZ -0.04946 -0.11012 0.22311 0.13255 -0.10181 74 3S -0.10039 -0.17941 0.09429 0.10713 0.08854 75 3PX -0.03134 -0.06232 -0.06570 0.01548 0.05523 76 3PY -0.06387 -0.12114 0.09030 0.22465 0.07432 77 3PZ -0.02983 -0.06856 0.14866 0.09404 -0.06627 78 4XX -0.00132 -0.00310 0.00290 0.00206 -0.00657 79 4YY 0.00802 0.01401 -0.00755 -0.01589 -0.00857 80 4ZZ 0.00361 0.00685 -0.00645 -0.00015 0.00654 81 4XY 0.00077 0.00114 0.00274 -0.00341 0.00058 82 4XZ 0.00199 0.00373 -0.00016 -0.00069 0.00437 83 4YZ 0.00086 0.00260 -0.01083 -0.01030 0.00481 84 10 C 1S -0.01886 0.00414 -0.00775 0.00530 -0.00793 85 2S 0.04385 -0.00813 0.00950 -0.01309 0.01959 86 2PX -0.07045 -0.00819 0.01651 -0.01407 -0.12812 87 2PY -0.18922 0.11954 -0.00629 -0.00272 0.08254 88 2PZ -0.12420 0.03041 -0.05108 0.00115 0.01024 89 3S 0.06862 -0.01614 0.08491 -0.02825 0.00546 90 3PX -0.02687 -0.01340 0.00887 0.00309 -0.07366 91 3PY -0.05031 0.03673 -0.02490 -0.00254 0.02835 92 3PZ -0.04608 0.01362 -0.05041 0.00497 0.01499 93 4XX -0.00332 0.00156 -0.00136 0.00070 0.00004 94 4YY 0.00574 -0.00242 -0.00511 0.00114 -0.00060 95 4ZZ -0.00860 0.00451 0.00298 -0.00221 -0.00022 96 4XY -0.00132 0.00129 0.00157 -0.00125 0.00261 97 4XZ -0.00520 0.00401 -0.00151 0.00003 0.00541 98 4YZ -0.00236 0.00049 -0.00159 -0.00081 -0.00109 99 11 C 1S -0.01886 0.00415 0.00776 -0.00530 -0.00792 100 2S 0.04386 -0.00815 -0.00952 0.01310 0.01958 101 2PX -0.07038 -0.00818 -0.01640 0.01401 -0.12818 102 2PY 0.18925 -0.11954 -0.00614 -0.00275 -0.08250 103 2PZ -0.12421 0.03046 0.05109 -0.00117 0.01023 104 3S 0.06860 -0.01618 -0.08494 0.02825 0.00538 105 3PX -0.02684 -0.01340 -0.00881 -0.00312 -0.07368 106 3PY 0.05031 -0.03673 -0.02485 -0.00255 -0.02835 107 3PZ -0.04607 0.01363 0.05040 -0.00497 0.01502 108 4XX -0.00332 0.00156 0.00136 -0.00070 0.00004 109 4YY 0.00574 -0.00241 0.00511 -0.00114 -0.00060 110 4ZZ -0.00860 0.00451 -0.00298 0.00221 -0.00022 111 4XY 0.00132 -0.00130 0.00157 -0.00125 -0.00261 112 4XZ -0.00520 0.00401 0.00150 -0.00003 0.00541 113 4YZ 0.00237 -0.00049 -0.00159 -0.00081 0.00109 114 12 C 1S 0.00040 -0.00306 0.00570 -0.00692 -0.00639 115 2S -0.00150 0.00761 -0.01716 0.01695 0.01793 116 2PX 0.01287 -0.01467 -0.06017 0.02586 -0.10670 117 2PY -0.02936 0.03149 -0.12612 0.03698 0.02176 118 2PZ 0.03669 0.02873 0.04275 -0.03894 0.07083 119 3S -0.00557 0.00985 0.02464 0.02032 0.00487 120 3PX -0.01382 -0.00442 -0.05210 0.01216 -0.05846 121 3PY -0.01079 -0.00059 -0.01705 0.00496 0.00420 122 3PZ -0.01705 0.01246 0.03424 -0.03617 0.05151 123 4XX -0.00089 -0.00260 0.00104 -0.00418 -0.00644 124 4YY 0.00270 -0.00227 0.00598 -0.00112 -0.00453 125 4ZZ -0.00052 0.00269 -0.00612 0.00419 0.00654 126 4XY 0.00422 -0.00450 -0.00171 0.00075 -0.00246 127 4XZ -0.00120 -0.00003 -0.00079 0.00185 0.00080 128 4YZ 0.01047 -0.00386 0.00075 -0.00121 0.00122 129 13 C 1S 0.01874 -0.01129 0.00689 -0.00206 -0.00177 130 2S -0.04057 0.02639 -0.00956 0.00663 0.00151 131 2PX -0.08380 0.07664 -0.16749 0.14274 0.08417 132 2PY -0.19835 0.13958 -0.00460 -0.00128 -0.06110 133 2PZ -0.12413 0.02476 0.11395 -0.10261 -0.05858 134 3S -0.07965 0.03243 -0.06563 0.00136 0.01406 135 3PX -0.05121 0.03452 -0.08265 0.05862 0.04104 136 3PY -0.08010 0.06427 -0.02459 0.00643 -0.03078 137 3PZ -0.05448 0.01566 0.03589 -0.05099 -0.02359 138 4XX 0.00294 -0.00629 0.00589 -0.00630 -0.00832 139 4YY -0.00640 0.00441 0.00262 -0.00033 -0.00195 140 4ZZ 0.00881 -0.00108 -0.00717 0.00654 0.00992 141 4XY -0.00007 -0.00016 0.00961 -0.00885 -0.00009 142 4XZ -0.00390 0.00251 -0.00326 0.00187 0.00151 143 4YZ 0.00093 0.00023 -0.00930 0.00752 0.00009 144 14 C 1S 0.01874 -0.01129 -0.00689 0.00206 -0.00178 145 2S -0.04058 0.02639 0.00957 -0.00663 0.00152 146 2PX -0.08378 0.07653 0.16739 -0.14270 0.08444 147 2PY 0.19839 -0.13960 -0.00474 -0.00117 0.06110 148 2PZ -0.12409 0.02488 -0.11389 0.10259 -0.05867 149 3S -0.07963 0.03245 0.06563 -0.00134 0.01411 150 3PX -0.05119 0.03447 0.08260 -0.05858 0.04118 151 3PY 0.08012 -0.06431 -0.02466 0.00648 0.03077 152 3PZ -0.05444 0.01572 -0.03587 0.05098 -0.02359 153 4XX 0.00294 -0.00628 -0.00588 0.00630 -0.00833 154 4YY -0.00640 0.00441 -0.00262 0.00033 -0.00195 155 4ZZ 0.00881 -0.00109 0.00715 -0.00653 0.00993 156 4XY 0.00006 0.00015 0.00961 -0.00885 0.00011 157 4XZ -0.00390 0.00251 0.00326 -0.00188 0.00152 158 4YZ -0.00093 -0.00022 -0.00930 0.00752 -0.00010 159 15 C 1S 0.00040 -0.00307 -0.00570 0.00693 -0.00640 160 2S -0.00151 0.00763 0.01716 -0.01696 0.01795 161 2PX 0.01286 -0.01475 0.06021 -0.02587 -0.10674 162 2PY 0.02939 -0.03156 -0.12612 0.03698 -0.02180 163 2PZ 0.03670 0.02879 -0.04286 0.03898 0.07075 164 3S -0.00561 0.00987 -0.02462 -0.02039 0.00485 165 3PX -0.01383 -0.00447 0.05214 -0.01217 -0.05843 166 3PY 0.01083 0.00058 -0.01708 0.00496 -0.00417 167 3PZ -0.01705 0.01248 -0.03431 0.03622 0.05147 168 4XX -0.00089 -0.00260 -0.00103 0.00417 -0.00645 169 4YY 0.00270 -0.00228 -0.00597 0.00112 -0.00453 170 4ZZ -0.00052 0.00269 0.00612 -0.00419 0.00654 171 4XY -0.00422 0.00450 -0.00171 0.00075 0.00246 172 4XZ -0.00120 -0.00003 0.00079 -0.00185 0.00081 173 4YZ -0.01047 0.00386 0.00076 -0.00121 -0.00122 174 16 H 1S -0.12055 0.04957 -0.01525 -0.01176 0.01044 175 2S -0.11927 0.04881 -0.00096 -0.00445 0.01306 176 17 H 1S -0.12056 0.04961 0.01523 0.01175 0.01042 177 2S -0.11929 0.04885 0.00094 0.00445 0.01303 178 18 H 1S 0.02106 -0.01891 0.07142 -0.01548 -0.02342 179 2S 0.02024 -0.02648 0.07461 -0.03192 -0.02576 180 19 H 1S 0.09373 -0.02346 -0.10150 0.08836 0.06532 181 2S 0.09644 -0.01927 -0.10009 0.08310 0.06315 182 20 H 1S 0.09374 -0.02356 0.10139 -0.08830 0.06541 183 2S 0.09645 -0.01937 0.09998 -0.08305 0.06325 184 21 H 1S 0.02108 -0.01896 -0.07139 0.01547 -0.02345 185 2S 0.02025 -0.02653 -0.07457 0.03193 -0.02581 186 22 H 1S 0.05298 -0.06151 -0.11867 0.10622 -0.05206 187 2S 0.04636 -0.06012 -0.11156 0.10335 -0.05403 188 23 H 1S 0.05299 -0.06159 0.11870 -0.10622 -0.05188 189 2S 0.04637 -0.06019 0.11160 -0.10335 -0.05386 36 37 38 39 40 O O O O O Eigenvalues -- -0.32852 -0.32253 -0.31725 -0.27466 -0.19648 1 1 C 1S 0.00000 0.00000 0.00621 0.00533 -0.00006 2 2S -0.00001 -0.00001 -0.01557 -0.01466 0.00017 3 2PX 0.00008 0.00002 -0.00824 -0.05051 -0.00032 4 2PY -0.10183 -0.01902 -0.00002 -0.00003 0.03311 5 2PZ -0.00003 0.00002 0.06966 0.11481 0.00026 6 3S -0.00001 -0.00001 -0.01865 -0.01752 0.00020 7 3PX 0.00005 0.00002 0.00534 -0.01871 0.00015 8 3PY -0.00618 0.00207 -0.00001 0.00000 0.04261 9 3PZ -0.00001 0.00000 0.01477 0.00287 -0.00011 10 4XX 0.00001 0.00000 -0.00655 -0.01595 -0.00008 11 4YY 0.00000 0.00000 0.00246 0.00581 0.00003 12 4ZZ 0.00000 0.00000 0.00533 0.01160 0.00003 13 4XY 0.01950 0.00616 0.00000 0.00000 0.00524 14 4XZ 0.00000 0.00000 0.00635 0.01626 0.00007 15 4YZ -0.01355 -0.00622 -0.00001 0.00000 -0.00904 16 2 C 1S 0.02811 0.00906 0.00007 0.00739 -0.00328 17 2S -0.06340 -0.02171 0.00181 -0.02134 0.00215 18 2PX 0.06185 0.02459 0.05211 0.06479 -0.06684 19 2PY -0.01678 -0.00571 -0.06288 -0.02472 -0.00202 20 2PZ -0.04908 -0.01975 -0.03173 -0.02877 0.08679 21 3S -0.09261 -0.02109 0.00410 0.00219 0.02166 22 3PX 0.07207 0.04382 0.03758 0.05215 -0.05183 23 3PY 0.01192 -0.00506 -0.01515 -0.00544 0.04401 24 3PZ -0.01565 0.01211 -0.02394 -0.01899 0.05188 25 4XX 0.00886 0.00254 0.00148 0.01078 0.00792 26 4YY 0.00599 0.00209 0.00266 -0.00081 -0.00127 27 4ZZ -0.01154 -0.00353 -0.00436 -0.00764 -0.00491 28 4XY 0.01009 0.00335 -0.00113 0.00056 -0.00404 29 4XZ -0.00530 -0.00188 -0.00246 -0.00767 -0.00825 30 4YZ 0.00130 0.00022 0.00304 0.00174 0.00638 31 3 C 1S -0.02811 -0.00907 0.00004 0.00737 0.00314 32 2S 0.06342 0.02171 0.00186 -0.02131 -0.00185 33 2PX -0.06184 -0.02453 0.05204 0.06476 0.06500 34 2PY -0.01673 -0.00564 0.06288 0.02472 -0.00258 35 2PZ 0.04912 0.01970 -0.03172 -0.02879 -0.08508 36 3S 0.09260 0.02109 0.00421 0.00229 -0.02081 37 3PX -0.07207 -0.04378 0.03752 0.05210 0.05045 38 3PY 0.01193 -0.00504 0.01517 0.00543 0.04344 39 3PZ 0.01566 -0.01214 -0.02393 -0.01898 -0.05078 40 4XX -0.00887 -0.00254 0.00148 0.01077 -0.00781 41 4YY -0.00599 -0.00209 0.00265 -0.00081 0.00127 42 4ZZ 0.01154 0.00353 -0.00436 -0.00764 0.00479 43 4XY 0.01009 0.00335 0.00113 -0.00055 -0.00415 44 4XZ 0.00530 0.00187 -0.00245 -0.00767 0.00824 45 4YZ 0.00130 0.00022 -0.00304 -0.00173 0.00647 46 4 H 1S -0.00001 0.00001 0.04456 0.09022 0.00032 47 2S -0.00002 0.00001 0.05243 0.13792 0.00039 48 5 H 1S -0.03697 -0.00886 -0.02570 -0.03207 -0.05708 49 2S -0.01608 0.01069 -0.03068 -0.04243 -0.09894 50 6 H 1S 0.03695 0.00885 -0.02566 -0.03204 0.05682 51 2S 0.01605 -0.01070 -0.03064 -0.04241 0.09834 52 7 H 1S 0.00006 0.00000 -0.04783 -0.11325 -0.00048 53 2S 0.00005 -0.00001 -0.05324 -0.13719 -0.00093 54 8 O 1S 0.01644 0.00224 -0.00292 0.00339 -0.00910 55 2S -0.03497 -0.00668 0.00601 -0.00397 0.02168 56 2PX -0.15373 -0.06787 0.05097 0.14014 -0.09483 57 2PY 0.22667 0.06366 -0.03332 -0.02704 0.02450 58 2PZ 0.26630 0.10456 -0.05277 -0.18913 0.11114 59 3S -0.05337 0.00886 0.01072 -0.03362 0.05311 60 3PX -0.11558 -0.05262 0.03704 0.10656 -0.06862 61 3PY 0.15527 0.04710 -0.02441 -0.03018 0.02290 62 3PZ 0.18586 0.07140 -0.03387 -0.12839 0.08935 63 4XX 0.00406 0.00093 -0.00258 -0.00356 -0.00379 64 4YY 0.01145 0.00266 -0.00178 -0.00220 0.00204 65 4ZZ -0.00766 -0.00326 0.00291 0.00934 0.00004 66 4XY -0.00719 -0.00337 0.00106 0.00469 -0.00348 67 4XZ 0.00203 0.00107 0.00090 -0.00013 0.00309 68 4YZ 0.00740 0.00312 -0.00243 -0.00626 0.00412 69 9 O 1S -0.01645 -0.00225 -0.00292 0.00339 0.00914 70 2S 0.03500 0.00670 0.00602 -0.00397 -0.02174 71 2PX 0.15364 0.06790 0.05104 0.14021 0.09633 72 2PY 0.22682 0.06374 0.03339 0.02715 0.02441 73 2PZ -0.26623 -0.10457 -0.05295 -0.18930 -0.11327 74 3S 0.05344 -0.00883 0.01073 -0.03361 -0.05330 75 3PX 0.11551 0.05264 0.03710 0.10661 0.06991 76 3PY 0.15536 0.04716 0.02446 0.03025 0.02276 77 3PZ -0.18581 -0.07140 -0.03399 -0.12851 -0.09107 78 4XX -0.00406 -0.00093 -0.00258 -0.00356 0.00382 79 4YY -0.01146 -0.00266 -0.00179 -0.00221 -0.00202 80 4ZZ 0.00766 0.00327 0.00291 0.00935 -0.00003 81 4XY -0.00719 -0.00337 -0.00107 -0.00469 -0.00354 82 4XZ -0.00203 -0.00107 0.00090 -0.00013 -0.00308 83 4YZ 0.00739 0.00312 0.00243 0.00626 0.00416 84 10 C 1S -0.00563 -0.00159 -0.00440 0.00855 0.00571 85 2S 0.01410 0.01626 0.01510 -0.00725 -0.01368 86 2PX -0.00135 -0.05409 -0.01190 0.26888 0.18870 87 2PY 0.00349 0.01741 -0.21745 -0.00213 -0.02679 88 2PZ 0.05866 -0.19810 0.01167 -0.08582 -0.03598 89 3S 0.01890 -0.08280 0.00602 -0.06370 0.02569 90 3PX -0.01695 -0.00125 -0.00420 0.17110 0.12750 91 3PY 0.00378 0.04638 -0.07765 -0.00612 -0.05774 92 3PZ 0.01859 -0.02454 0.01530 -0.04370 -0.05418 93 4XX -0.00035 -0.00213 -0.00235 -0.00031 -0.00259 94 4YY -0.00066 0.00100 0.00965 -0.00104 -0.00290 95 4ZZ 0.00205 -0.00376 -0.00974 0.00653 0.00804 96 4XY 0.00032 -0.00446 -0.00060 -0.00714 0.01350 97 4XZ 0.00394 -0.00630 -0.00529 -0.00253 -0.00679 98 4YZ 0.00520 -0.01618 -0.00470 0.00518 -0.00061 99 11 C 1S 0.00562 0.00159 -0.00440 0.00855 -0.00569 100 2S -0.01409 -0.01625 0.01509 -0.00724 0.01366 101 2PX 0.00119 0.05404 -0.01179 0.26893 -0.19001 102 2PY 0.00334 0.01729 0.21747 0.00204 -0.02694 103 2PZ -0.05862 0.19808 0.01166 -0.08587 0.03667 104 3S -0.01888 0.08281 0.00606 -0.06359 -0.02571 105 3PX 0.01686 0.00123 -0.00415 0.17114 -0.12867 106 3PY 0.00372 0.04634 0.07766 0.00611 -0.05789 107 3PZ -0.01857 0.02453 0.01528 -0.04378 0.05483 108 4XX 0.00035 0.00213 -0.00235 -0.00031 0.00260 109 4YY 0.00066 -0.00099 0.00965 -0.00104 0.00290 110 4ZZ -0.00204 0.00376 -0.00974 0.00653 -0.00801 111 4XY 0.00032 -0.00446 0.00060 0.00713 0.01345 112 4XZ -0.00393 0.00629 -0.00529 -0.00253 0.00677 113 4YZ 0.00520 -0.01618 0.00470 -0.00518 -0.00060 114 12 C 1S 0.00833 0.00156 0.00141 -0.01293 0.01336 115 2S -0.02231 0.00066 -0.00836 0.02453 -0.02685 116 2PX 0.07193 -0.14651 0.06573 0.10779 -0.26144 117 2PY -0.02888 0.02829 -0.19001 0.06202 -0.08039 118 2PZ 0.07286 -0.21884 -0.01472 -0.07733 0.14965 119 3S -0.00862 -0.04622 0.01563 0.06972 -0.05633 120 3PX 0.03460 -0.05230 0.02141 0.06691 -0.21425 121 3PY -0.00704 -0.02670 -0.05530 0.06263 -0.03297 122 3PZ 0.03576 -0.08818 -0.01113 -0.04909 0.11529 123 4XX 0.00404 0.00651 -0.00653 0.00236 -0.00660 124 4YY 0.00126 -0.00334 0.02105 -0.00185 0.00181 125 4ZZ -0.00331 -0.00152 -0.01063 -0.00494 0.00611 126 4XY 0.00194 -0.00373 -0.00366 0.00536 -0.00225 127 4XZ -0.00270 0.00275 -0.00448 0.01141 -0.00605 128 4YZ 0.00260 -0.00792 0.00111 -0.00085 0.00135 129 13 C 1S 0.00464 -0.00716 -0.00600 -0.00321 0.00765 130 2S -0.00897 0.01884 0.01693 0.00825 -0.01073 131 2PX -0.15274 0.11128 -0.03081 -0.01516 0.06421 132 2PY 0.00846 -0.01631 0.26996 -0.06320 -0.01230 133 2PZ 0.00382 0.21044 -0.02777 0.04127 -0.04996 134 3S -0.02710 0.04959 0.00459 0.01198 -0.08283 135 3PX -0.08206 0.06701 -0.02645 -0.01010 0.03320 136 3PY -0.00289 -0.00702 0.13436 -0.04401 -0.02235 137 3PZ 0.00717 0.11142 -0.02322 -0.00283 -0.01935 138 4XX 0.00660 0.00249 -0.00612 0.00783 -0.01449 139 4YY -0.00017 0.00074 0.01200 -0.00201 0.00376 140 4ZZ -0.00371 -0.00668 -0.00848 -0.00561 0.01196 141 4XY 0.00938 -0.00668 -0.00336 0.00079 -0.00419 142 4XZ -0.00402 0.00620 -0.00162 0.00110 -0.00057 143 4YZ -0.00067 -0.01336 -0.00240 0.00168 0.00092 144 14 C 1S -0.00463 0.00715 -0.00600 -0.00321 -0.00754 145 2S 0.00897 -0.01884 0.01693 0.00826 0.01048 146 2PX 0.15282 -0.11126 -0.03086 -0.01507 -0.06461 147 2PY 0.00852 -0.01622 -0.26994 0.06320 -0.01227 148 2PZ -0.00386 -0.21047 -0.02781 0.04125 0.04976 149 3S 0.02711 -0.04959 0.00457 0.01189 0.08204 150 3PX 0.08210 -0.06700 -0.02647 -0.01010 -0.03328 151 3PY -0.00287 -0.00698 -0.13434 0.04403 -0.02252 152 3PZ -0.00718 -0.11143 -0.02325 -0.00289 0.01914 153 4XX -0.00660 -0.00251 -0.00613 0.00782 0.01454 154 4YY 0.00017 -0.00073 0.01200 -0.00201 -0.00378 155 4ZZ 0.00372 0.00669 -0.00848 -0.00560 -0.01198 156 4XY 0.00938 -0.00668 0.00336 -0.00079 -0.00420 157 4XZ 0.00403 -0.00619 -0.00162 0.00110 0.00054 158 4YZ -0.00067 -0.01335 0.00240 -0.00168 0.00092 159 15 C 1S -0.00833 -0.00157 0.00140 -0.01295 -0.01333 160 2S 0.02232 -0.00064 -0.00834 0.02454 0.02671 161 2PX -0.07211 0.14646 0.06574 0.10766 0.26183 162 2PY -0.02891 0.02820 0.19002 -0.06201 -0.08052 163 2PZ -0.07278 0.21890 -0.01471 -0.07730 -0.14976 164 3S 0.00861 0.04622 0.01569 0.06986 0.05665 165 3PX -0.03468 0.05226 0.02139 0.06680 0.21441 166 3PY -0.00705 -0.02672 0.05529 -0.06269 -0.03330 167 3PZ -0.03571 0.08822 -0.01112 -0.04909 -0.11558 168 4XX -0.00405 -0.00652 -0.00654 0.00235 0.00661 169 4YY -0.00127 0.00334 0.02105 -0.00185 -0.00183 170 4ZZ 0.00332 0.00152 -0.01063 -0.00494 -0.00608 171 4XY 0.00194 -0.00372 0.00367 -0.00536 -0.00226 172 4XZ 0.00270 -0.00275 -0.00448 0.01141 0.00595 173 4YZ 0.00260 -0.00792 -0.00110 0.00084 0.00137 174 16 H 1S 0.04497 -0.12971 -0.07677 0.02527 0.02837 175 2S 0.04274 -0.16011 -0.08732 0.02214 0.04489 176 17 H 1S -0.04493 0.12972 -0.07677 0.02526 -0.02830 177 2S -0.04270 0.16013 -0.08731 0.02215 -0.04491 178 18 H 1S 0.01489 -0.02980 0.15641 -0.02275 0.02014 179 2S 0.01819 -0.04249 0.17271 -0.02423 0.04831 180 19 H 1S -0.02909 -0.11867 -0.05355 -0.01892 0.06556 181 2S -0.02126 -0.12417 -0.05986 -0.04918 0.10792 182 20 H 1S 0.02912 0.11873 -0.05354 -0.01887 -0.06560 183 2S 0.02130 0.12424 -0.05986 -0.04914 -0.10787 184 21 H 1S -0.01495 0.02977 0.15643 -0.02272 -0.02024 185 2S -0.01824 0.04245 0.17273 -0.02418 -0.04842 186 22 H 1S -0.09805 0.02594 -0.04330 0.04238 0.08367 187 2S -0.09495 0.02515 -0.04676 0.04272 0.10310 188 23 H 1S 0.09802 -0.02602 -0.04328 0.04244 -0.08345 189 2S 0.09492 -0.02523 -0.04675 0.04280 -0.10247 41 42 43 44 45 O V V V V Eigenvalues -- -0.19050 -0.00462 0.01544 0.08100 0.10930 1 1 C 1S 0.01259 0.00370 0.00001 -0.02421 -0.00003 2 2S -0.03914 -0.00989 -0.00003 0.04996 0.00006 3 2PX 0.06704 -0.00598 0.00000 -0.00155 -0.00002 4 2PY 0.00014 0.00021 -0.11138 -0.00004 0.23890 5 2PZ -0.05254 0.01234 0.00002 0.01879 -0.00006 6 3S -0.04481 -0.01620 -0.00007 0.26755 0.00021 7 3PX -0.03404 -0.01223 -0.00001 0.04382 0.00000 8 3PY 0.00017 0.00032 -0.17659 -0.00009 0.61373 9 3PZ 0.02466 -0.01995 -0.00009 0.07385 -0.00004 10 4XX 0.01673 0.00258 0.00000 -0.00503 0.00000 11 4YY -0.00644 -0.00085 0.00000 -0.00201 -0.00001 12 4ZZ -0.00612 0.00134 0.00000 -0.00246 0.00000 13 4XY 0.00002 0.00002 -0.01134 0.00000 0.01855 14 4XZ -0.01481 -0.00080 0.00000 -0.00335 0.00000 15 4YZ -0.00004 -0.00001 0.00443 0.00000 0.00614 16 2 C 1S 0.01540 0.01246 0.04280 -0.03550 -0.05563 17 2S -0.03326 -0.03715 -0.09877 0.06348 0.11714 18 2PX 0.21225 0.14586 0.24284 -0.04330 -0.03570 19 2PY -0.06648 -0.02689 -0.07030 0.09701 0.10481 20 2PZ -0.19696 -0.09775 -0.23177 -0.07926 0.06544 21 3S -0.09778 -0.00887 -0.17585 0.51316 0.46463 22 3PX 0.16577 0.16496 0.37717 -0.06506 -0.12663 23 3PY -0.06728 -0.00673 -0.21105 0.23026 0.23588 24 3PZ -0.13150 -0.10699 -0.15632 -0.15867 -0.12282 25 4XX -0.01086 0.00742 0.00215 -0.00634 -0.01314 26 4YY -0.00049 -0.00141 0.00199 0.00073 0.00059 27 4ZZ 0.01339 0.00070 0.00930 -0.00029 -0.00214 28 4XY -0.01255 -0.01302 0.01121 0.00282 0.00085 29 4XZ -0.00003 -0.01008 0.00277 -0.00198 -0.00468 30 4YZ 0.01081 0.01231 -0.01047 0.00173 -0.00008 31 3 C 1S 0.01539 0.01260 -0.04272 -0.03552 0.05561 32 2S -0.03322 -0.03750 0.09859 0.06356 -0.11706 33 2PX 0.21281 0.14684 -0.24226 -0.04334 0.03565 34 2PY 0.06651 0.02719 -0.07021 -0.09704 0.10486 35 2PZ -0.19775 -0.09872 0.23151 -0.07922 -0.06530 36 3S -0.09783 -0.00933 0.17558 0.51310 -0.46462 37 3PX 0.16621 0.16633 -0.37648 -0.06528 0.12674 38 3PY 0.06765 0.00752 -0.21104 -0.23050 0.23587 39 3PZ -0.13202 -0.10751 0.15602 -0.15871 0.12310 40 4XX -0.01093 0.00741 -0.00212 -0.00634 0.01312 41 4YY -0.00047 -0.00140 -0.00199 0.00073 -0.00057 42 4ZZ 0.01342 0.00073 -0.00930 -0.00030 0.00215 43 4XY 0.01251 0.01297 0.01126 -0.00282 0.00085 44 4XZ 0.00004 -0.01006 -0.00281 -0.00198 0.00468 45 4YZ -0.01076 -0.01227 -0.01051 -0.00173 -0.00007 46 4 H 1S -0.06866 -0.00372 0.00001 -0.01649 0.00001 47 2S -0.08064 -0.00152 0.00007 -0.25700 0.00002 48 5 H 1S 0.02307 -0.03633 0.06702 -0.00914 -0.03290 49 2S 0.05989 -0.08415 0.30326 -0.61186 -0.55373 50 6 H 1S 0.02355 -0.03605 -0.06708 -0.00917 0.03296 51 2S 0.06071 -0.08294 -0.30340 -0.61214 0.55415 52 7 H 1S 0.10159 0.00931 0.00000 -0.00455 -0.00002 53 2S 0.20299 0.04200 0.00003 -0.11453 -0.00022 54 8 O 1S -0.00446 0.00327 0.01725 0.00687 -0.04748 55 2S 0.00545 -0.00130 -0.03497 -0.00028 0.08538 56 2PX -0.15760 -0.03364 0.06699 0.00118 0.01757 57 2PY -0.01647 -0.00722 -0.04073 -0.00029 0.07648 58 2PZ 0.22819 0.08507 -0.07218 0.02206 0.01649 59 3S 0.01824 -0.05548 -0.11891 -0.09213 0.47744 60 3PX -0.13779 -0.02811 0.04518 0.01872 0.09600 61 3PY -0.02167 -0.02271 -0.03195 0.02890 0.13515 62 3PZ 0.18775 0.09210 -0.10354 0.03325 0.01818 63 4XX -0.00403 -0.00165 0.01856 0.00836 -0.02608 64 4YY -0.00253 0.00199 0.00010 0.00586 -0.00079 65 4ZZ -0.00012 0.00503 -0.00518 0.00616 -0.01172 66 4XY -0.00712 0.00056 0.00179 0.00427 0.00240 67 4XZ -0.00122 0.00053 0.00291 0.00252 -0.00578 68 4YZ 0.00381 -0.00122 -0.00134 0.00270 -0.00049 69 9 O 1S -0.00438 0.00333 -0.01723 0.00685 0.04751 70 2S 0.00527 -0.00145 0.03495 -0.00023 -0.08544 71 2PX -0.15677 -0.03332 -0.06704 0.00117 -0.01753 72 2PY 0.01661 0.00736 -0.04075 0.00027 0.07664 73 2PZ 0.22720 0.08473 0.07243 0.02207 -0.01646 74 3S 0.01779 -0.05585 0.11864 -0.09205 -0.47773 75 3PX -0.13718 -0.02791 -0.04521 0.01875 -0.09593 76 3PY 0.02182 0.02280 -0.03190 -0.02891 0.13539 77 3PZ 0.18695 0.09166 0.10383 0.03329 -0.01809 78 4XX -0.00399 -0.00158 -0.01856 0.00835 0.02609 79 4YY -0.00254 0.00198 -0.00009 0.00587 0.00080 80 4ZZ -0.00013 0.00500 0.00520 0.00616 0.01172 81 4XY 0.00709 -0.00057 0.00178 -0.00426 0.00240 82 4XZ -0.00125 0.00053 -0.00291 0.00252 0.00577 83 4YZ -0.00377 0.00123 -0.00134 -0.00270 -0.00049 84 10 C 1S -0.00216 0.00427 0.00498 -0.02226 0.02043 85 2S 0.00132 -0.01118 -0.00504 0.05015 -0.04524 86 2PX 0.15181 -0.16840 0.23495 0.01647 0.20725 87 2PY -0.02645 0.03588 -0.00127 0.02029 0.01414 88 2PZ -0.07728 0.06528 -0.11298 0.04496 -0.08039 89 3S -0.00274 -0.03434 -0.02711 0.19010 -0.19031 90 3PX 0.13497 -0.22174 0.30247 0.07389 0.33364 91 3PY -0.02451 0.01865 -0.05341 0.04064 -0.07074 92 3PZ -0.07282 0.08823 -0.15200 0.11426 -0.19112 93 4XX 0.00034 -0.00747 -0.00041 -0.00271 0.00383 94 4YY 0.00004 -0.00490 0.00187 0.00452 0.00762 95 4ZZ -0.00352 0.01288 0.00101 -0.00463 -0.00878 96 4XY -0.00610 0.01704 0.01287 -0.00414 0.00698 97 4XZ 0.00246 -0.01013 0.00092 -0.00252 0.00479 98 4YZ 0.00165 -0.00151 -0.00534 -0.00837 -0.00501 99 11 C 1S -0.00221 0.00428 -0.00495 -0.02226 -0.02042 100 2S 0.00146 -0.01119 0.00498 0.05014 0.04525 101 2PX 0.15006 -0.16767 -0.23557 0.01646 -0.20727 102 2PY 0.02615 -0.03582 -0.00131 -0.02030 0.01423 103 2PZ -0.07692 0.06491 0.11321 0.04496 0.08039 104 3S -0.00302 -0.03433 0.02691 0.19018 0.19018 105 3PX 0.13378 -0.22083 -0.30336 0.07385 -0.33366 106 3PY 0.02389 -0.01838 -0.05337 -0.04063 -0.07059 107 3PZ -0.07225 0.08772 0.15232 0.11424 0.19114 108 4XX 0.00037 -0.00748 0.00039 -0.00270 -0.00382 109 4YY 0.00007 -0.00488 -0.00190 0.00452 -0.00762 110 4ZZ -0.00360 0.01288 -0.00096 -0.00463 0.00878 111 4XY 0.00622 -0.01708 0.01280 0.00414 0.00698 112 4XZ 0.00253 -0.01013 -0.00096 -0.00252 -0.00479 113 4YZ -0.00166 0.00153 -0.00534 0.00837 -0.00501 114 12 C 1S -0.00521 -0.02784 0.01035 -0.02659 -0.00912 115 2S 0.01893 0.04879 -0.04242 0.04840 0.02012 116 2PX -0.04998 0.29144 -0.02436 -0.03292 0.17698 117 2PY -0.00475 0.09086 -0.01649 -0.08389 0.07809 118 2PZ 0.01366 -0.17752 -0.00119 0.01120 -0.12576 119 3S -0.02460 0.21178 0.03677 0.33489 0.05951 120 3PX -0.02272 0.37357 -0.04466 -0.01897 0.16840 121 3PY -0.02794 0.10326 -0.00001 -0.14695 0.16200 122 3PZ 0.03467 -0.21148 -0.02608 0.06730 -0.27866 123 4XX -0.00183 -0.00835 0.00238 -0.00052 -0.01076 124 4YY 0.00212 -0.00242 -0.00417 -0.00943 0.00295 125 4ZZ -0.00321 0.00201 0.00511 0.00484 0.00554 126 4XY -0.00075 -0.00666 -0.00010 0.00460 -0.00762 127 4XZ 0.01061 -0.00178 -0.02051 0.00521 -0.01016 128 4YZ 0.00187 0.00215 -0.00100 -0.00182 0.00537 129 13 C 1S -0.01249 0.00841 0.01424 -0.05480 0.02466 130 2S 0.02805 -0.02004 -0.02703 0.07344 -0.02675 131 2PX 0.04486 -0.00873 -0.03096 -0.02563 -0.01212 132 2PY -0.00144 -0.02698 0.02451 -0.06469 0.06935 133 2PZ 0.02139 -0.03608 -0.04204 -0.12769 0.00602 134 3S 0.08890 -0.04294 -0.14085 0.81093 -0.42626 135 3PX 0.00920 -0.01198 -0.00956 -0.07730 0.03830 136 3PY -0.02211 -0.01276 0.05869 -0.21431 0.15325 137 3PZ 0.02229 -0.05428 -0.04683 -0.32524 0.01150 138 4XX -0.00542 0.01872 0.00163 -0.00644 0.01584 139 4YY 0.00281 -0.00610 -0.00039 0.00135 -0.00291 140 4ZZ 0.00254 -0.01173 0.00112 -0.00734 -0.00782 141 4XY -0.00046 -0.00091 0.00141 -0.00219 -0.00005 142 4XZ 0.00228 0.00406 -0.00231 0.00375 0.00003 143 4YZ -0.00074 0.00588 0.00175 -0.00940 0.00333 144 14 C 1S -0.01257 0.00846 -0.01421 -0.05478 -0.02473 145 2S 0.02815 -0.02013 0.02696 0.07343 0.02685 146 2PX 0.04435 -0.00885 0.03098 -0.02565 0.01189 147 2PY 0.00132 0.02689 0.02460 0.06471 0.06940 148 2PZ 0.02184 -0.03624 0.04189 -0.12764 -0.00591 149 3S 0.08977 -0.04337 0.14067 0.81064 0.42737 150 3PX 0.00898 -0.01211 0.00959 -0.07740 -0.03892 151 3PY 0.02190 0.01254 0.05873 0.21441 0.15359 152 3PZ 0.02251 -0.05444 0.04659 -0.32512 -0.01125 153 4XX -0.00529 0.01872 -0.00155 -0.00643 -0.01586 154 4YY 0.00277 -0.00610 0.00037 0.00135 0.00291 155 4ZZ 0.00243 -0.01171 -0.00117 -0.00734 0.00782 156 4XY 0.00043 0.00089 0.00141 0.00219 -0.00002 157 4XZ 0.00229 0.00405 0.00232 0.00375 -0.00002 158 4YZ 0.00074 -0.00589 0.00173 0.00940 0.00333 159 15 C 1S -0.00533 -0.02783 -0.01046 -0.02659 0.00914 160 2S 0.01919 0.04865 0.04261 0.04838 -0.02014 161 2PX -0.04767 0.29122 0.02548 -0.03289 -0.17705 162 2PY 0.00405 -0.09087 -0.01686 0.08388 0.07816 163 2PZ 0.01232 -0.17747 0.00052 0.01120 0.12584 164 3S -0.02413 0.21217 -0.03591 0.33492 -0.05971 165 3PX -0.02072 0.37332 0.04622 -0.01895 -0.16830 166 3PY 0.02771 -0.10338 -0.00049 0.14685 0.16198 167 3PZ 0.03362 -0.21152 0.02515 0.06728 0.27873 168 4XX -0.00177 -0.00833 -0.00242 -0.00052 0.01077 169 4YY 0.00210 -0.00244 0.00417 -0.00943 -0.00296 170 4ZZ -0.00327 0.00202 -0.00511 0.00484 -0.00554 171 4XY 0.00073 0.00666 -0.00007 -0.00460 -0.00761 172 4XZ 0.01067 -0.00185 0.02051 0.00521 0.01016 173 4YZ -0.00187 -0.00214 -0.00101 0.00181 0.00536 174 16 H 1S -0.00740 0.01415 0.01212 -0.03185 0.00847 175 2S 0.00242 0.06318 0.04552 -0.35476 0.11102 176 17 H 1S -0.00765 0.01419 -0.01205 -0.03186 -0.00847 177 2S 0.00198 0.06333 -0.04519 -0.35477 -0.11097 178 18 H 1S 0.01013 -0.01401 -0.01527 -0.03105 0.01494 179 2S 0.00772 -0.06138 -0.01905 -0.43944 0.14712 180 19 H 1S 0.00797 -0.02718 0.00743 -0.03821 -0.02883 181 2S -0.00116 -0.12750 0.03795 -0.80728 0.15987 182 20 H 1S 0.00738 -0.02711 -0.00755 -0.03822 0.02885 183 2S -0.00214 -0.12729 -0.03852 -0.80716 -0.15990 184 21 H 1S 0.00996 -0.01407 0.01524 -0.03105 -0.01496 185 2S 0.00728 -0.06151 0.01895 -0.43936 -0.14706 186 22 H 1S -0.02432 0.05664 -0.00826 -0.01519 -0.06051 187 2S -0.07181 0.17624 -0.08762 -0.38022 -0.35378 188 23 H 1S -0.02505 0.05664 0.00849 -0.01521 0.06041 189 2S -0.07270 0.17606 0.08841 -0.38031 0.35224 46 47 48 49 50 V V V V V Eigenvalues -- 0.11267 0.11965 0.13057 0.13383 0.14565 1 1 C 1S -0.00314 0.05429 -0.10121 -0.00003 -0.00005 2 2S 0.00893 -0.08100 0.16326 0.00006 0.00008 3 2PX 0.02704 -0.21284 0.19167 0.00011 -0.00010 4 2PY 0.00013 0.00010 0.00012 -0.06776 0.30601 5 2PZ 0.00868 -0.11632 0.03263 -0.00002 -0.00023 6 3S 0.06166 -0.97869 1.52576 0.00051 0.00037 7 3PX 0.06500 -0.63860 0.48908 0.00028 -0.00026 8 3PY 0.00031 0.00022 0.00027 -0.13607 0.81925 9 3PZ 0.00319 -0.33987 0.10257 -0.00001 -0.00060 10 4XX 0.00534 0.00214 -0.00665 0.00000 -0.00001 11 4YY -0.00963 -0.00043 -0.00381 0.00000 -0.00002 12 4ZZ 0.00111 0.01277 -0.01111 0.00000 0.00002 13 4XY 0.00001 0.00001 0.00000 -0.00363 0.01786 14 4XZ 0.00215 -0.00488 0.00183 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00547 0.01541 16 2 C 1S 0.01700 -0.01315 -0.02089 -0.03532 0.01293 17 2S -0.05186 -0.00332 0.05860 0.04738 -0.00556 18 2PX -0.07331 -0.07866 0.02214 0.07295 0.23362 19 2PY 0.01146 0.06189 0.03949 0.01376 0.04601 20 2PZ -0.13399 -0.06381 -0.05417 -0.17426 -0.03251 21 3S -0.07511 0.37123 0.28488 0.59094 -0.34593 22 3PX -0.28647 -0.09056 -0.03594 -0.03184 0.45490 23 3PY -0.05779 0.19977 0.14690 0.06473 0.27753 24 3PZ -0.28775 -0.13990 -0.10124 -0.54856 0.03787 25 4XX 0.00935 0.00468 -0.00384 -0.00530 0.00114 26 4YY -0.01160 -0.00396 0.00450 -0.00682 0.00837 27 4ZZ -0.00143 -0.00129 -0.00116 0.00195 0.00141 28 4XY 0.01160 0.00848 0.00101 0.00189 0.01041 29 4XZ 0.01184 0.00135 -0.00165 -0.00686 -0.00628 30 4YZ 0.01586 0.00298 0.00352 -0.00922 0.00110 31 3 C 1S 0.01703 -0.01316 -0.02095 0.03530 -0.01290 32 2S -0.05193 -0.00330 0.05871 -0.04733 0.00549 33 2PX -0.07320 -0.07869 0.02211 -0.07286 -0.23353 34 2PY -0.01134 -0.06186 -0.03949 0.01367 0.04609 35 2PZ -0.13412 -0.06391 -0.05438 0.17409 0.03257 36 3S -0.07534 0.37140 0.28579 -0.59051 0.34579 37 3PX -0.28637 -0.09074 -0.03626 0.03189 -0.45471 38 3PY 0.05801 -0.19983 -0.14688 0.06444 0.27745 39 3PZ -0.28785 -0.14017 -0.10190 0.54821 -0.03770 40 4XX 0.00936 0.00469 -0.00385 0.00530 -0.00113 41 4YY -0.01160 -0.00397 0.00449 0.00683 -0.00836 42 4ZZ -0.00144 -0.00128 -0.00116 -0.00195 -0.00141 43 4XY -0.01161 -0.00847 -0.00101 0.00189 0.01043 44 4XZ 0.01184 0.00135 -0.00166 0.00686 0.00627 45 4YZ -0.01586 -0.00298 -0.00350 -0.00924 0.00109 46 4 H 1S 0.02152 0.03790 -0.05356 -0.00002 0.00006 47 2S -0.02137 1.01275 -0.97441 -0.00029 0.00069 48 5 H 1S -0.03779 -0.02221 -0.01708 -0.00599 -0.02942 49 2S -0.34374 -0.46891 -0.37467 -0.74660 0.07302 50 6 H 1S -0.03778 -0.02220 -0.01709 0.00599 0.02942 51 2S -0.34353 -0.46930 -0.37569 0.74581 -0.07286 52 7 H 1S 0.01691 0.04024 -0.03995 -0.00001 -0.00004 53 2S -0.05490 0.79036 -1.13739 -0.00054 -0.00052 54 8 O 1S -0.03296 0.00747 0.00924 0.00798 -0.05792 55 2S 0.05662 -0.01014 0.00262 -0.00239 0.07426 56 2PX -0.12575 -0.01539 -0.02860 -0.00985 0.13108 57 2PY 0.04966 -0.00426 -0.01261 0.00675 0.06181 58 2PZ -0.06866 -0.01374 0.01912 -0.07476 -0.03510 59 3S 0.38848 -0.12520 -0.13478 -0.15723 0.76412 60 3PX -0.19656 0.02367 -0.07913 0.00788 0.18139 61 3PY 0.11241 -0.04959 -0.01399 -0.04125 0.18680 62 3PZ -0.12232 0.03481 0.01693 -0.09062 -0.05670 63 4XX -0.01112 -0.00458 0.01303 0.00731 -0.02296 64 4YY -0.00518 -0.00070 0.00833 0.00478 -0.01414 65 4ZZ -0.00700 0.00599 0.00610 -0.00120 -0.02700 66 4XY -0.00013 0.00287 0.00520 0.00271 0.00142 67 4XZ 0.00288 -0.00843 0.00777 -0.00385 -0.00707 68 4YZ -0.00217 0.00109 -0.00023 0.00053 -0.00258 69 9 O 1S -0.03291 0.00750 0.00928 -0.00799 0.05798 70 2S 0.05654 -0.01017 0.00259 0.00242 -0.07436 71 2PX -0.12579 -0.01545 -0.02871 0.00981 -0.13118 72 2PY -0.04959 0.00429 0.01261 0.00669 0.06211 73 2PZ -0.06876 -0.01380 0.01904 0.07481 0.03520 74 3S 0.38795 -0.12552 -0.13531 0.15725 -0.76484 75 3PX -0.19666 0.02359 -0.07923 -0.00796 -0.18151 76 3PY -0.11226 0.04967 0.01414 -0.04137 0.18733 77 3PZ -0.12241 0.03476 0.01687 0.09070 0.05693 78 4XX -0.01109 -0.00456 0.01305 -0.00730 0.02297 79 4YY -0.00518 -0.00069 0.00835 -0.00477 0.01416 80 4ZZ -0.00699 0.00600 0.00611 0.00120 0.02702 81 4XY 0.00013 -0.00287 -0.00520 0.00271 0.00140 82 4XZ 0.00288 -0.00842 0.00777 0.00386 0.00705 83 4YZ 0.00217 -0.00110 0.00023 0.00053 -0.00258 84 10 C 1S -0.01380 0.03206 0.02477 -0.00694 0.00052 85 2S 0.02299 -0.05366 -0.02324 0.00431 0.01585 86 2PX 0.05357 -0.07398 -0.01658 -0.10056 -0.15143 87 2PY 0.00395 -0.07115 -0.06046 0.03904 -0.03828 88 2PZ 0.02432 -0.10533 -0.09653 0.08500 0.01524 89 3S 0.16774 -0.61260 -0.45516 0.15526 -0.26770 90 3PX 0.08538 -0.08290 -0.08798 -0.10844 -0.25748 91 3PY 0.04174 -0.22509 -0.11314 -0.09503 0.05023 92 3PZ 0.04887 -0.22035 -0.18108 0.22133 0.04485 93 4XX -0.00471 0.00251 0.00058 -0.00572 0.00037 94 4YY 0.00299 -0.00255 0.00086 0.00496 -0.00778 95 4ZZ -0.00339 0.00061 0.00590 -0.00180 0.00590 96 4XY -0.00454 0.00162 0.00314 -0.00427 -0.00404 97 4XZ 0.00051 0.00226 0.00385 -0.00437 -0.00350 98 4YZ -0.00342 0.00883 0.01199 0.00338 0.00294 99 11 C 1S -0.01383 0.03205 0.02477 0.00698 -0.00056 100 2S 0.02303 -0.05366 -0.02326 -0.00434 -0.01582 101 2PX 0.05325 -0.07399 -0.01662 0.10053 0.15143 102 2PY -0.00395 0.07117 0.06044 0.03912 -0.03843 103 2PZ 0.02448 -0.10530 -0.09648 -0.08518 -0.01512 104 3S 0.16810 -0.61246 -0.45509 -0.15609 0.26843 105 3PX 0.08485 -0.08281 -0.08800 0.10827 0.25753 106 3PY -0.04175 0.22522 0.11340 -0.09480 0.04989 107 3PZ 0.04912 -0.22022 -0.18104 -0.22169 -0.04464 108 4XX -0.00472 0.00250 0.00057 0.00572 -0.00037 109 4YY 0.00298 -0.00255 0.00087 -0.00495 0.00778 110 4ZZ -0.00338 0.00061 0.00590 0.00181 -0.00591 111 4XY 0.00456 -0.00162 -0.00313 -0.00428 -0.00404 112 4XZ 0.00051 0.00226 0.00385 0.00438 0.00349 113 4YZ 0.00341 -0.00883 -0.01199 0.00336 0.00295 114 12 C 1S 0.00072 0.01269 0.02932 0.03313 -0.00925 115 2S -0.00703 -0.02566 -0.04274 -0.04905 0.01061 116 2PX 0.00288 -0.05733 -0.02773 -0.10630 -0.09215 117 2PY -0.03231 0.05323 0.09078 0.11858 -0.12978 118 2PZ 0.02929 0.00667 0.00141 0.06320 0.06818 119 3S 0.03748 -0.13483 -0.42071 -0.60996 0.21390 120 3PX -0.10410 -0.09733 -0.04135 -0.20853 -0.16318 121 3PY -0.12189 0.17185 0.28510 0.36181 -0.41654 122 3PZ 0.08958 0.14253 0.09936 -0.05614 0.06591 123 4XX -0.00616 -0.00254 -0.00029 0.01177 0.00480 124 4YY 0.00152 0.00837 0.01059 -0.00097 -0.00371 125 4ZZ 0.00385 -0.00194 -0.00336 -0.00412 -0.00137 126 4XY 0.00611 0.00277 0.00006 0.00301 0.01105 127 4XZ -0.00074 -0.00457 -0.00074 -0.00075 0.00221 128 4YZ -0.00885 0.00205 0.00200 0.00261 -0.00308 129 13 C 1S 0.03720 -0.00447 -0.00015 0.05304 0.02583 130 2S -0.04924 -0.01086 -0.00890 -0.03706 -0.04194 131 2PX 0.17726 0.00085 0.01684 0.01347 -0.01033 132 2PY 0.03667 -0.02102 -0.01265 0.02196 -0.05923 133 2PZ -0.04588 -0.09443 -0.03341 0.12566 0.01915 134 3S -0.60875 0.20262 0.10671 -1.06624 -0.28326 135 3PX 0.50186 0.04390 0.02176 0.03301 0.03873 136 3PY 0.19720 -0.09723 -0.09885 -0.15711 -0.09414 137 3PZ -0.14713 -0.25352 -0.09464 0.36918 0.11247 138 4XX 0.01386 -0.00187 -0.00191 -0.00088 -0.00496 139 4YY -0.00152 -0.00272 -0.00097 0.00549 0.01001 140 4ZZ -0.00322 0.00171 0.00366 0.00710 0.00089 141 4XY 0.01042 0.00389 0.00526 0.00118 0.00028 142 4XZ -0.00728 0.00488 0.00346 -0.00107 -0.00277 143 4YZ -0.00675 -0.00113 0.00426 -0.00406 -0.00401 144 14 C 1S 0.03719 -0.00445 -0.00009 -0.05303 -0.02584 145 2S -0.04922 -0.01088 -0.00894 0.03702 0.04196 146 2PX 0.17725 0.00082 0.01684 -0.01337 0.01045 147 2PY -0.03661 0.02103 0.01262 0.02199 -0.05922 148 2PZ -0.04589 -0.09435 -0.03324 -0.12583 -0.01916 149 3S -0.60860 0.20210 0.10536 1.06627 0.28326 150 3PX 0.50171 0.04375 0.02171 -0.03281 -0.03842 151 3PY -0.19694 0.09734 0.09901 -0.15693 -0.09413 152 3PZ -0.14730 -0.25334 -0.09414 -0.36965 -0.11236 153 4XX 0.01383 -0.00187 -0.00191 0.00088 0.00497 154 4YY -0.00151 -0.00271 -0.00096 -0.00549 -0.01001 155 4ZZ -0.00321 0.00172 0.00367 -0.00710 -0.00089 156 4XY -0.01043 -0.00389 -0.00526 0.00117 0.00027 157 4XZ -0.00729 0.00488 0.00346 0.00108 0.00276 158 4YZ 0.00676 0.00113 -0.00426 -0.00406 -0.00401 159 15 C 1S 0.00075 0.01271 0.02936 -0.03311 0.00925 160 2S -0.00709 -0.02568 -0.04280 0.04901 -0.01061 161 2PX 0.00264 -0.05739 -0.02782 0.10628 0.09220 162 2PY 0.03238 -0.05326 -0.09093 0.11843 -0.12975 163 2PZ 0.02949 0.00670 0.00144 -0.06322 -0.06820 164 3S 0.03720 -0.13510 -0.42130 0.60967 -0.21394 165 3PX -0.10430 -0.09747 -0.04155 0.20855 0.16331 166 3PY 0.12197 -0.17199 -0.28562 0.36142 -0.41638 167 3PZ 0.08998 0.14249 0.09918 0.05636 -0.06598 168 4XX -0.00615 -0.00253 -0.00028 -0.01178 -0.00479 169 4YY 0.00152 0.00837 0.01058 0.00098 0.00369 170 4ZZ 0.00385 -0.00194 -0.00337 0.00411 0.00137 171 4XY -0.00611 -0.00277 -0.00005 0.00301 0.01106 172 4XZ -0.00072 -0.00457 -0.00074 0.00075 -0.00220 173 4YZ 0.00886 -0.00204 -0.00200 0.00260 -0.00308 174 16 H 1S -0.01647 0.02477 0.05262 -0.01452 -0.00742 175 2S -0.24841 0.75347 0.57844 -0.20784 0.19603 176 17 H 1S -0.01647 0.02477 0.05261 0.01458 0.00734 177 2S -0.24850 0.75334 0.57846 0.20890 -0.19683 178 18 H 1S 0.00519 0.02757 0.03576 -0.00926 -0.03403 179 2S -0.10581 0.34523 0.59640 0.69760 -0.59372 180 19 H 1S -0.03528 -0.01134 0.00883 0.01976 0.00600 181 2S -0.07441 -0.38642 -0.13350 0.74395 0.17900 182 20 H 1S -0.03525 -0.01132 0.00886 -0.01977 -0.00599 183 2S -0.07444 -0.38605 -0.13252 -0.74462 -0.17903 184 21 H 1S 0.00517 0.02756 0.03574 0.00930 0.03397 185 2S -0.10573 0.34550 0.59722 -0.69693 0.59337 186 22 H 1S 0.07118 0.00056 -0.00345 0.00933 0.01439 187 2S 1.01662 0.05225 0.03080 -0.22130 -0.01398 188 23 H 1S 0.07125 0.00057 -0.00345 -0.00930 -0.01436 189 2S 1.01701 0.05223 0.03057 0.22193 0.01445 51 52 53 54 55 V V V V V Eigenvalues -- 0.15450 0.16964 0.17165 0.17519 0.18002 1 1 C 1S 0.00445 -0.00006 -0.00746 -0.00627 0.07049 2 2S -0.01554 0.00008 0.00248 -0.00620 -0.10518 3 2PX -0.07330 0.00003 0.12431 0.12103 0.19822 4 2PY -0.00001 0.17778 -0.00045 -0.00002 0.00019 5 2PZ 0.13007 -0.00079 -0.41342 -0.16533 0.12564 6 3S -0.06016 0.00059 0.09757 0.12746 -0.79512 7 3PX -0.17881 -0.00002 0.28621 0.24441 0.66044 8 3PY 0.00005 0.51159 -0.00140 0.00001 0.00070 9 3PZ 0.35607 -0.00217 -1.09171 -0.39748 0.46876 10 4XX -0.00247 -0.00002 -0.00341 -0.00690 0.01578 11 4YY 0.00943 -0.00002 -0.00478 0.00670 0.00933 12 4ZZ -0.00309 0.00003 0.00820 -0.00365 -0.01765 13 4XY 0.00000 0.01323 -0.00003 0.00000 0.00002 14 4XZ -0.00537 0.00001 0.00770 0.00050 0.01197 15 4YZ 0.00000 0.00807 -0.00002 0.00000 0.00001 16 2 C 1S -0.02122 0.02742 0.02061 -0.01735 0.04301 17 2S 0.02519 -0.04260 -0.03551 0.03960 -0.05434 18 2PX 0.12077 0.09865 -0.00939 0.09304 -0.01676 19 2PY 0.00866 0.00994 -0.05539 0.04551 -0.10254 20 2PZ 0.16115 0.05958 0.03289 0.09169 0.04338 21 3S 0.21121 -0.33523 -0.28641 0.16588 -0.81996 22 3PX 0.35921 0.27929 -0.01244 0.20663 -0.05399 23 3PY 0.10538 -0.11308 -0.09413 0.06258 -0.41594 24 3PZ 0.38972 0.26564 0.08888 0.18695 0.11611 25 4XX -0.00626 0.00132 0.00263 -0.00338 0.00195 26 4YY 0.00762 0.01122 0.00104 0.00393 -0.00579 27 4ZZ -0.00235 0.00077 0.00286 0.00046 0.00628 28 4XY -0.00772 0.00445 -0.00422 -0.01254 0.00308 29 4XZ -0.01025 -0.00107 0.00208 -0.00986 0.01423 30 4YZ -0.02215 0.00518 0.00050 -0.01221 -0.00690 31 3 C 1S -0.02117 -0.02737 0.02073 -0.01731 0.04299 32 2S 0.02509 0.04248 -0.03566 0.03955 -0.05435 33 2PX 0.12087 -0.09870 -0.00877 0.09308 -0.01700 34 2PY -0.00866 0.01009 0.05526 -0.04551 0.10259 35 2PZ 0.16106 -0.05949 0.03308 0.09164 0.04326 36 3S 0.21069 0.33485 -0.28817 0.16531 -0.81919 37 3PX 0.35955 -0.27930 -0.01082 0.20670 -0.05458 38 3PY -0.10545 -0.11308 0.09408 -0.06287 0.41636 39 3PZ 0.38965 -0.26543 0.08989 0.18682 0.11550 40 4XX -0.00626 -0.00131 0.00263 -0.00338 0.00194 41 4YY 0.00762 -0.01121 0.00110 0.00394 -0.00581 42 4ZZ -0.00234 -0.00077 0.00287 0.00047 0.00628 43 4XY 0.00772 0.00447 0.00419 0.01254 -0.00307 44 4XZ -0.01025 0.00106 0.00207 -0.00986 0.01424 45 4YZ 0.02215 0.00517 -0.00052 0.01221 0.00691 46 4 H 1S -0.04089 0.00015 0.06373 -0.01910 -0.02192 47 2S -0.43775 0.00255 1.33807 0.40681 -0.24533 48 5 H 1S 0.04300 0.00060 0.02140 0.03363 0.07034 49 2S 0.39990 0.48715 0.35708 0.12547 0.82493 50 6 H 1S 0.04302 -0.00062 0.02138 0.03364 0.07040 51 2S 0.40023 -0.48662 0.35894 0.12554 0.82439 52 7 H 1S -0.00240 -0.00009 -0.04750 -0.03539 0.00263 53 2S 0.48032 -0.00218 -1.27667 -0.69128 0.15150 54 8 O 1S 0.04130 -0.02950 0.00064 0.02126 -0.06020 55 2S -0.06297 0.02361 -0.00543 -0.03267 0.07907 56 2PX 0.14664 0.09021 -0.05100 0.07110 0.00167 57 2PY -0.05489 0.04928 -0.02109 -0.03333 0.15646 58 2PZ 0.06708 0.00676 0.04667 0.10610 -0.04958 59 3S -0.52626 0.45394 -0.01507 -0.27112 0.82341 60 3PX 0.28353 0.11330 -0.10771 0.12233 -0.00565 61 3PY -0.13715 0.13161 -0.05331 -0.05419 0.33467 62 3PZ 0.11168 0.02709 0.11826 0.18255 -0.11753 63 4XX 0.01229 -0.01947 -0.00109 0.01186 -0.02086 64 4YY 0.00954 -0.01026 0.00079 0.00215 -0.01449 65 4ZZ 0.01410 -0.01683 -0.00629 0.00637 -0.02865 66 4XY -0.00208 0.00139 0.00255 -0.00071 -0.01102 67 4XZ -0.00269 -0.00322 -0.00601 0.00125 0.00632 68 4YZ 0.00644 -0.00313 -0.00906 -0.00285 -0.00412 69 9 O 1S 0.04130 0.02958 0.00046 0.02126 -0.06010 70 2S -0.06299 -0.02372 -0.00527 -0.03266 0.07895 71 2PX 0.14670 -0.09045 -0.05055 0.07113 0.00151 72 2PY 0.05492 0.04965 0.02083 0.03335 -0.15635 73 2PZ 0.06710 -0.00656 0.04665 0.10612 -0.04959 74 3S -0.52630 -0.45493 -0.01242 -0.27112 0.82185 75 3PX 0.28354 -0.11374 -0.10706 0.12240 -0.00587 76 3PY 0.13719 0.13233 0.05256 0.05419 -0.33431 77 3PZ 0.11168 -0.02656 0.11826 0.18256 -0.11760 78 4XX 0.01229 0.01949 -0.00119 0.01186 -0.02081 79 4YY 0.00954 0.01028 0.00073 0.00215 -0.01446 80 4ZZ 0.01410 0.01685 -0.00638 0.00637 -0.02860 81 4XY 0.00208 0.00137 -0.00256 0.00072 0.01102 82 4XZ -0.00269 0.00319 -0.00603 0.00125 0.00633 83 4YZ -0.00644 -0.00311 0.00907 0.00285 0.00412 84 10 C 1S -0.01639 -0.04670 -0.02152 0.03046 0.01221 85 2S 0.01239 0.06379 0.03346 -0.05120 0.02427 86 2PX 0.00408 0.02739 -0.01575 0.00056 -0.03377 87 2PY 0.03525 0.05587 0.03155 -0.05936 -0.03631 88 2PZ 0.00911 0.08524 0.00788 -0.01689 -0.08861 89 3S 0.32957 0.90970 0.31969 -0.52061 -0.33560 90 3PX 0.03717 0.13780 -0.00789 0.02158 -0.08906 91 3PY 0.18550 0.00806 0.13074 -0.27140 -0.12997 92 3PZ 0.03140 0.32750 -0.01946 -0.02340 -0.14630 93 4XX 0.00118 -0.00187 -0.00198 0.00390 -0.00258 94 4YY 0.00075 0.00016 0.00344 -0.00457 0.00514 95 4ZZ -0.00532 -0.00329 -0.00518 0.00216 0.00788 96 4XY -0.00298 0.00104 0.00293 -0.00876 0.00001 97 4XZ -0.00500 -0.00127 -0.00381 0.00320 0.00110 98 4YZ 0.00219 0.00102 -0.00156 -0.00329 0.00656 99 11 C 1S -0.01639 0.04659 -0.02170 0.03048 0.01231 100 2S 0.01240 -0.06368 0.03374 -0.05123 0.02409 101 2PX 0.00400 -0.02738 -0.01574 0.00052 -0.03373 102 2PY -0.03525 0.05569 -0.03174 0.05938 0.03636 103 2PZ 0.00913 -0.08505 0.00820 -0.01687 -0.08876 104 3S 0.32963 -0.90786 0.32278 -0.52085 -0.33683 105 3PX 0.03698 -0.13769 -0.00746 0.02152 -0.08929 106 3PY -0.18541 0.00743 -0.13092 0.27147 0.13032 107 3PZ 0.03139 -0.32732 -0.01802 -0.02341 -0.14719 108 4XX 0.00118 0.00186 -0.00199 0.00391 -0.00258 109 4YY 0.00075 -0.00015 0.00343 -0.00457 0.00516 110 4ZZ -0.00532 0.00326 -0.00520 0.00216 0.00788 111 4XY 0.00299 0.00102 -0.00293 0.00875 -0.00001 112 4XZ -0.00500 0.00125 -0.00381 0.00320 0.00111 113 4YZ -0.00219 0.00104 0.00155 0.00329 -0.00655 114 12 C 1S 0.03875 0.02871 0.04002 -0.07662 -0.01470 115 2S -0.06679 -0.02477 -0.04725 0.08638 0.03574 116 2PX -0.03498 -0.03401 0.03617 -0.11278 -0.00568 117 2PY 0.03050 0.14311 0.00818 -0.06734 -0.00100 118 2PZ 0.03283 0.05733 0.03550 -0.03712 -0.02012 119 3S -0.55918 -0.61180 -0.69938 1.35351 0.17734 120 3PX -0.14133 -0.00624 0.14205 -0.28880 -0.01962 121 3PY 0.20837 0.38618 -0.01418 -0.23085 -0.04181 122 3PZ 0.02801 0.27411 0.09400 -0.10226 -0.03362 123 4XX 0.00244 0.00114 0.00289 -0.00416 -0.01037 124 4YY -0.00340 0.00824 -0.00325 -0.00280 0.00551 125 4ZZ 0.00726 -0.00250 0.00817 -0.00838 0.00293 126 4XY 0.00531 -0.00537 0.00067 0.00396 0.00650 127 4XZ 0.00003 -0.00373 0.00169 -0.00431 0.00254 128 4YZ -0.00441 -0.00873 -0.00158 0.00135 0.00439 129 13 C 1S -0.01076 -0.05995 -0.03665 0.05102 -0.02095 130 2S 0.02908 0.06981 0.04079 -0.04432 0.02066 131 2PX 0.16784 -0.00190 0.04064 0.02761 -0.05107 132 2PY 0.01195 0.10925 -0.04041 0.07662 -0.03202 133 2PZ -0.10789 -0.02444 -0.01894 -0.08720 -0.11747 134 3S 0.06490 0.95922 0.64043 -0.93493 0.43808 135 3PX 0.38142 0.03201 0.19185 -0.05686 -0.02896 136 3PY -0.08434 0.26295 -0.22638 0.37301 -0.11585 137 3PZ -0.28502 -0.12365 0.02826 -0.31550 -0.33870 138 4XX -0.00287 0.00091 -0.00005 0.00075 0.00760 139 4YY 0.00658 -0.01881 0.00262 -0.00026 -0.00021 140 4ZZ -0.00428 0.00747 -0.00906 0.01054 -0.01175 141 4XY 0.00818 0.00200 0.00510 -0.00843 -0.00143 142 4XZ -0.00306 0.00183 -0.00618 0.00951 0.00331 143 4YZ -0.00235 0.00192 0.00156 -0.01453 -0.00899 144 14 C 1S -0.01073 0.05983 -0.03680 0.05108 -0.02087 145 2S 0.02907 -0.06966 0.04095 -0.04436 0.02062 146 2PX 0.16782 0.00214 0.04068 0.02759 -0.05103 147 2PY -0.01193 0.10939 0.04000 -0.07649 0.03219 148 2PZ -0.10791 0.02457 -0.01903 -0.08716 -0.11749 149 3S 0.06438 -0.95719 0.64302 -0.93613 0.43628 150 3PX 0.38127 -0.03116 0.19234 -0.05707 -0.02911 151 3PY 0.08448 0.26367 0.22534 -0.37247 0.11659 152 3PZ -0.28515 0.12438 0.02784 -0.31542 -0.33902 153 4XX -0.00287 -0.00092 -0.00004 0.00075 0.00760 154 4YY 0.00659 0.01882 0.00257 -0.00025 -0.00020 155 4ZZ -0.00428 -0.00749 -0.00903 0.01054 -0.01176 156 4XY -0.00818 0.00198 -0.00510 0.00843 0.00143 157 4XZ -0.00307 -0.00186 -0.00618 0.00952 0.00330 158 4YZ 0.00235 0.00191 -0.00156 0.01453 0.00899 159 15 C 1S 0.03877 -0.02855 0.04010 -0.07661 -0.01470 160 2S -0.06681 0.02456 -0.04730 0.08635 0.03566 161 2PX -0.03504 0.03426 0.03604 -0.11285 -0.00560 162 2PY -0.03047 0.14309 -0.00861 0.06741 0.00101 163 2PZ 0.03286 -0.05718 0.03572 -0.03708 -0.02025 164 3S -0.55925 0.60901 -0.70135 1.35345 0.17792 165 3PX -0.14158 0.00708 0.14193 -0.28903 -0.01976 166 3PY -0.20844 0.38634 0.01323 0.23095 0.04134 167 3PZ 0.02800 -0.27374 0.09494 -0.10228 -0.03411 168 4XX 0.00245 -0.00112 0.00290 -0.00415 -0.01037 169 4YY -0.00340 -0.00826 -0.00322 -0.00280 0.00550 170 4ZZ 0.00726 0.00252 0.00816 -0.00838 0.00293 171 4XY -0.00532 -0.00537 -0.00066 -0.00397 -0.00650 172 4XZ 0.00004 0.00373 0.00167 -0.00430 0.00254 173 4YZ 0.00441 -0.00872 0.00162 -0.00136 -0.00441 174 16 H 1S -0.01829 -0.02223 -0.02944 0.00962 0.03445 175 2S -0.27525 -0.76976 -0.23287 0.42964 0.44657 176 17 H 1S -0.01829 0.02206 -0.02953 0.00963 0.03451 177 2S -0.27517 0.76805 -0.23584 0.42986 0.44810 178 18 H 1S -0.00681 0.05582 -0.00750 -0.03197 0.01183 179 2S 0.46494 0.83316 0.25441 -0.79442 -0.11439 180 19 H 1S -0.02562 0.01225 -0.01911 -0.01214 -0.06972 181 2S -0.58108 -0.31342 -0.39141 0.08084 -0.69687 182 20 H 1S -0.02560 -0.01223 -0.01905 -0.01215 -0.06976 183 2S -0.58089 0.31290 -0.39218 0.08123 -0.69690 184 21 H 1S -0.00682 -0.05587 -0.00734 -0.03199 0.01181 185 2S 0.46500 -0.83229 0.25673 -0.79446 -0.11421 186 22 H 1S 0.02812 0.00546 0.02544 -0.01993 0.02744 187 2S 0.59861 0.20461 -0.04675 0.47502 -0.12233 188 23 H 1S 0.02815 -0.00539 0.02545 -0.01992 0.02743 189 2S 0.59859 -0.20473 -0.04665 0.47482 -0.12285 56 57 58 59 60 V V V V V Eigenvalues -- 0.19724 0.20299 0.21250 0.24289 0.24318 1 1 C 1S 0.00000 0.00005 -0.11818 0.00798 0.00003 2 2S 0.00001 -0.00007 0.18983 -0.02419 -0.00015 3 2PX -0.00004 0.00012 -0.23611 0.03419 0.00023 4 2PY -0.02595 0.03025 -0.00001 0.00047 -0.05932 5 2PZ 0.00005 0.00010 0.00866 0.04433 0.00036 6 3S -0.00006 -0.00064 1.61126 -0.09472 -0.00029 7 3PX -0.00006 0.00043 -0.92905 0.05196 0.00017 8 3PY 0.01403 0.21546 -0.00032 0.00166 -0.20291 9 3PZ 0.00016 0.00037 -0.10575 0.11783 0.00091 10 4XX 0.00000 0.00000 -0.00111 -0.00294 -0.00002 11 4YY 0.00000 0.00001 -0.02812 0.00801 0.00006 12 4ZZ 0.00000 -0.00001 0.02829 -0.00729 -0.00005 13 4XY 0.00036 0.00227 0.00000 0.00004 -0.00526 14 4XZ 0.00000 0.00001 -0.01329 0.00177 0.00001 15 4YZ 0.00531 0.00120 -0.00001 0.00000 0.00037 16 2 C 1S -0.05191 0.00387 0.04858 -0.01475 -0.01215 17 2S 0.07143 -0.03031 -0.09901 0.03108 0.03562 18 2PX 0.05300 0.04201 -0.06712 0.04128 0.02987 19 2PY 0.01396 -0.02033 -0.14955 0.03568 0.03126 20 2PZ -0.14418 -0.00057 0.03274 0.03398 -0.03679 21 3S 0.84178 0.21122 -0.67254 0.15644 0.05568 22 3PX -0.08815 0.06385 -0.07701 -0.00553 0.09244 23 3PY 0.06116 -0.31906 -0.25562 0.04041 0.19873 24 3PZ -0.42831 0.03413 0.02932 0.02911 -0.11181 25 4XX -0.00322 0.00275 0.00243 -0.00301 -0.00195 26 4YY -0.01197 0.00214 0.00277 0.00132 0.00173 27 4ZZ -0.00084 -0.00233 0.00045 -0.00117 0.00062 28 4XY 0.00185 0.00136 0.01312 -0.00719 -0.00078 29 4XZ -0.00345 0.00009 0.00097 -0.00143 -0.00572 30 4YZ -0.00719 0.00171 0.00854 -0.00369 -0.00261 31 3 C 1S 0.05190 -0.00388 0.04856 -0.01494 0.01194 32 2S -0.07142 0.03034 -0.09897 0.03166 -0.03517 33 2PX -0.05294 -0.04197 -0.06694 0.04175 -0.02921 34 2PY 0.01393 -0.02037 0.14941 -0.03615 0.03078 35 2PZ 0.14401 0.00058 0.03283 0.03334 0.03733 36 3S -0.84137 -0.21132 -0.67276 0.15730 -0.05375 37 3PX 0.08814 -0.06379 -0.07643 -0.00400 -0.09256 38 3PY 0.06089 -0.31892 0.25495 -0.04365 0.19826 39 3PZ 0.42801 -0.03416 0.02943 0.02724 0.11221 40 4XX 0.00322 -0.00274 0.00242 -0.00304 0.00191 41 4YY 0.01198 -0.00215 0.00277 0.00135 -0.00171 42 4ZZ 0.00083 0.00234 0.00044 -0.00116 -0.00064 43 4XY 0.00185 0.00137 -0.01313 0.00720 -0.00067 44 4XZ 0.00345 -0.00008 0.00095 -0.00152 0.00570 45 4YZ -0.00720 0.00172 -0.00854 0.00373 -0.00256 46 4 H 1S 0.00000 -0.00003 0.04824 -0.02838 -0.00022 47 2S -0.00017 -0.00020 -0.49700 -0.11707 -0.00110 48 5 H 1S -0.02919 0.00186 -0.02284 0.00266 -0.01251 49 2S -0.86440 0.15982 0.60070 -0.08283 -0.27179 50 6 H 1S 0.02918 -0.00180 -0.02290 0.00246 0.01254 51 2S 0.86370 -0.15973 0.60048 -0.08729 0.27077 52 7 H 1S 0.00002 -0.00001 0.04473 -0.00891 -0.00005 53 2S 0.00022 0.00019 0.01687 0.08210 0.00065 54 8 O 1S -0.00301 -0.00580 0.03324 0.00514 0.00185 55 2S 0.00954 0.00171 -0.03139 -0.02453 0.00463 56 2PX -0.00778 0.03869 -0.16265 0.06713 -0.05167 57 2PY 0.02381 0.01760 -0.21557 0.02135 -0.01293 58 2PZ -0.04719 0.01216 -0.13276 0.01083 -0.03858 59 3S 0.00450 0.11780 -0.53514 0.00006 -0.04995 60 3PX 0.00150 0.06976 -0.31829 0.08635 -0.08106 61 3PY 0.00402 0.06815 -0.47987 0.03434 -0.04605 62 3PZ -0.07384 0.01853 -0.23587 0.02615 -0.07546 63 4XX 0.00325 -0.00255 0.00766 0.00201 0.00453 64 4YY 0.00283 0.00023 0.01361 -0.00677 0.00176 65 4ZZ -0.00685 -0.00604 0.01907 -0.00285 0.00110 66 4XY 0.00373 0.00212 0.00367 -0.00087 -0.00091 67 4XZ -0.00372 -0.00092 -0.01160 0.00227 -0.00074 68 4YZ 0.00212 0.00105 0.00747 -0.00185 -0.00037 69 9 O 1S 0.00300 0.00575 0.03318 0.00518 -0.00175 70 2S -0.00953 -0.00165 -0.03131 -0.02447 -0.00504 71 2PX 0.00775 -0.03858 -0.16271 0.06633 0.05265 72 2PY 0.02379 0.01741 0.21560 -0.02114 -0.01319 73 2PZ 0.04718 -0.01214 -0.13278 0.01018 0.03867 74 3S -0.00442 -0.11702 -0.53414 -0.00081 0.04977 75 3PX -0.00153 -0.06955 -0.31833 0.08507 0.08222 76 3PY 0.00396 0.06770 0.47976 -0.03359 -0.04638 77 3PZ 0.07383 -0.01848 -0.23588 0.02491 0.07570 78 4XX -0.00326 0.00254 0.00764 0.00208 -0.00450 79 4YY -0.00282 -0.00025 0.01360 -0.00675 -0.00186 80 4ZZ 0.00685 0.00602 0.01904 -0.00283 -0.00114 81 4XY 0.00372 0.00213 -0.00367 0.00088 -0.00090 82 4XZ 0.00372 0.00093 -0.01160 0.00226 0.00077 83 4YZ 0.00212 0.00105 -0.00747 0.00186 -0.00034 84 10 C 1S -0.01353 0.08145 0.00857 0.01360 -0.00870 85 2S 0.01501 -0.15594 -0.01274 -0.02849 0.00963 86 2PX 0.01892 -0.06566 -0.04564 -0.03905 -0.11751 87 2PY -0.02539 -0.03852 -0.02352 -0.10061 -0.06285 88 2PZ -0.03710 -0.07644 -0.03243 -0.08925 -0.09189 89 3S 0.07273 -0.80296 -0.24658 -0.49513 0.28907 90 3PX 0.09649 -0.45273 -0.04791 -0.26942 -0.33831 91 3PY -0.04526 -0.40552 -0.14591 -0.40314 -0.31962 92 3PZ -0.02064 -0.68217 -0.06230 -0.40503 -0.48383 93 4XX -0.00275 -0.00136 0.00256 0.00213 -0.00236 94 4YY -0.00809 0.01527 -0.00032 0.00937 -0.00666 95 4ZZ 0.00073 0.00357 -0.00316 -0.01518 0.00883 96 4XY 0.00094 -0.00451 -0.00132 0.00573 -0.00490 97 4XZ -0.00206 -0.00025 -0.00112 -0.00851 -0.00101 98 4YZ 0.00086 -0.00605 -0.00086 -0.00941 -0.00362 99 11 C 1S 0.01353 -0.08144 0.00852 0.01346 0.00894 100 2S -0.01503 0.15595 -0.01265 -0.02832 -0.01008 101 2PX -0.01889 0.06566 -0.04564 -0.04095 0.11678 102 2PY -0.02538 -0.03853 0.02356 0.10164 -0.06120 103 2PZ 0.03709 0.07640 -0.03239 -0.09076 0.09044 104 3S -0.07267 0.80284 -0.24577 -0.49054 -0.29764 105 3PX -0.09657 0.45255 -0.04769 -0.27476 0.33373 106 3PY -0.04524 -0.40569 0.14585 0.40850 -0.31292 107 3PZ 0.02060 0.68209 -0.06209 -0.41282 0.47725 108 4XX 0.00275 0.00136 0.00256 0.00208 0.00239 109 4YY 0.00809 -0.01527 -0.00034 0.00927 0.00682 110 4ZZ -0.00074 -0.00357 -0.00316 -0.01504 -0.00907 111 4XY 0.00094 -0.00452 0.00132 -0.00565 -0.00499 112 4XZ 0.00206 0.00025 -0.00111 -0.00852 0.00087 113 4YZ 0.00086 -0.00606 0.00086 0.00947 -0.00346 114 12 C 1S -0.00055 0.05801 -0.01864 0.03468 0.01152 115 2S 0.01443 -0.11048 0.02463 -0.04155 -0.03789 116 2PX -0.00343 -0.02137 -0.01891 0.15789 -0.02806 117 2PY -0.07821 0.07862 -0.04647 -0.20944 -0.05631 118 2PZ 0.04756 -0.00392 -0.00190 0.12860 0.03719 119 3S -0.01067 -0.53206 0.30054 -0.60547 0.08019 120 3PX 0.26918 -0.18464 0.08899 0.65772 -0.03001 121 3PY -0.33985 0.71486 -0.20138 -1.02036 -0.14836 122 3PZ 0.01900 -0.06268 0.07239 0.59195 0.44279 123 4XX 0.00408 0.00397 -0.00437 0.00472 -0.00316 124 4YY -0.00064 -0.00246 -0.00223 0.00068 0.00229 125 4ZZ -0.00293 0.01010 0.00200 -0.00087 0.00223 126 4XY -0.00898 0.00172 0.00236 -0.00644 -0.00670 127 4XZ -0.00161 0.00982 -0.00093 -0.00057 -0.00080 128 4YZ -0.00411 0.00893 0.00326 -0.00337 -0.02066 129 13 C 1S -0.09118 -0.02788 -0.00938 -0.04405 -0.05513 130 2S 0.06291 0.07102 0.00255 0.02775 0.06320 131 2PX -0.17537 -0.00043 -0.02557 0.09808 0.20229 132 2PY 0.03142 -0.07778 -0.01905 -0.03962 0.25389 133 2PZ 0.05800 -0.00885 -0.05157 0.06855 -0.02303 134 3S 1.81716 0.05332 0.24781 0.97810 0.91275 135 3PX -0.49540 -0.16635 0.04040 0.63708 0.81615 136 3PY 0.46484 -0.46371 -0.02959 -0.24339 1.08552 137 3PZ 0.37425 -0.19135 -0.10868 0.64498 -0.05727 138 4XX -0.00349 -0.00390 0.00459 -0.01000 0.00592 139 4YY -0.01318 -0.00020 -0.00162 0.00188 -0.02273 140 4ZZ -0.00485 -0.00575 -0.00571 -0.00022 0.00880 141 4XY 0.00358 0.00077 -0.00328 0.00845 -0.00641 142 4XZ -0.00233 -0.00509 -0.00017 -0.02493 -0.00671 143 4YZ -0.00325 0.00259 -0.00857 0.01166 -0.00210 144 14 C 1S 0.09118 0.02789 -0.00938 -0.04497 0.05438 145 2S -0.06294 -0.07102 0.00253 0.02881 -0.06272 146 2PX 0.17535 0.00044 -0.02542 0.10143 -0.20059 147 2PY 0.03139 -0.07779 0.01897 0.03538 0.25459 148 2PZ -0.05796 0.00879 -0.05167 0.06820 0.02426 149 3S -1.81710 -0.05361 0.24815 0.99324 -0.89602 150 3PX 0.49545 0.16625 0.04119 0.65070 -0.80523 151 3PY 0.46482 -0.46387 0.02916 0.22505 1.08974 152 3PZ -0.37394 0.19103 -0.10899 0.64394 0.06825 153 4XX 0.00349 0.00390 0.00460 -0.00991 -0.00608 154 4YY 0.01318 0.00020 -0.00163 0.00151 0.02276 155 4ZZ 0.00485 0.00575 -0.00570 -0.00006 -0.00881 156 4XY 0.00358 0.00077 0.00328 -0.00833 -0.00655 157 4XZ 0.00232 0.00509 -0.00017 -0.02505 0.00630 158 4YZ -0.00325 0.00259 0.00857 -0.01161 -0.00230 159 15 C 1S 0.00057 -0.05803 -0.01866 0.03489 -0.01096 160 2S -0.01443 0.11050 0.02466 -0.04217 0.03721 161 2PX 0.00348 0.02137 -0.01888 0.15747 0.03068 162 2PY -0.07825 0.07862 0.04656 0.21029 -0.05288 163 2PZ -0.04758 0.00391 -0.00187 0.12923 -0.03501 164 3S 0.01021 0.53230 0.30083 -0.60444 -0.08988 165 3PX -0.26909 0.18473 0.08916 0.65755 0.04105 166 3PY -0.33975 0.71475 0.20183 1.02255 -0.13164 167 3PZ -0.01889 0.06255 0.07278 0.59905 -0.43270 168 4XX -0.00409 -0.00397 -0.00438 0.00468 0.00323 169 4YY 0.00064 0.00247 -0.00223 0.00071 -0.00227 170 4ZZ 0.00293 -0.01010 0.00200 -0.00083 -0.00225 171 4XY -0.00897 0.00172 -0.00236 0.00655 -0.00659 172 4XZ 0.00161 -0.00981 -0.00094 -0.00058 0.00079 173 4YZ -0.00411 0.00894 -0.00325 0.00371 -0.02059 174 16 H 1S 0.00211 0.04004 -0.00953 -0.03918 0.01404 175 2S 0.02058 1.34351 0.25813 0.76701 0.68006 176 17 H 1S -0.00212 -0.04000 -0.00954 -0.03895 -0.01470 177 2S -0.02058 -1.34332 0.25755 0.77812 -0.66728 178 18 H 1S 0.00846 0.03283 -0.01908 -0.00886 0.02682 179 2S -0.36680 1.00416 -0.35724 -0.93290 -0.07296 180 19 H 1S 0.00075 -0.02880 -0.03637 0.07038 0.02653 181 2S -0.04312 -0.42288 -0.30460 0.11732 -0.14940 182 20 H 1S -0.00071 0.02879 -0.03638 0.07084 -0.02537 183 2S 0.04353 0.42278 -0.30503 0.11504 0.15107 184 21 H 1S -0.00845 -0.03281 -0.01910 -0.00842 -0.02696 185 2S 0.36695 -1.00416 -0.35784 -0.93393 0.05758 186 22 H 1S 0.00810 0.01986 0.01890 0.04195 -0.04886 187 2S 1.16705 0.37574 -0.02281 0.14446 -0.96262 188 23 H 1S -0.00809 -0.01986 0.01885 0.04117 0.04957 189 2S -1.16713 -0.37559 -0.02385 0.12877 0.96472 61 62 63 64 65 V V V V V Eigenvalues -- 0.24789 0.30577 0.31743 0.32868 0.37585 1 1 C 1S 0.00001 -0.00001 -0.00291 -0.00002 -0.00002 2 2S -0.00004 0.00000 -0.00490 -0.00001 0.00001 3 2PX 0.00005 0.00001 -0.00336 -0.00001 0.00000 4 2PY 0.02142 -0.00188 0.00003 -0.03251 -0.34543 5 2PZ 0.00001 -0.00001 -0.00931 -0.00002 -0.00002 6 3S -0.00015 0.00011 0.02541 0.00052 0.00036 7 3PX 0.00012 -0.00006 -0.04974 -0.00031 -0.00026 8 3PY -0.08057 -0.01699 -0.00029 -0.94199 0.13293 9 3PZ -0.00004 -0.00006 -0.02528 -0.00020 -0.00014 10 4XX 0.00000 0.00000 -0.00107 0.00000 0.00000 11 4YY 0.00001 0.00000 -0.00498 0.00000 -0.00001 12 4ZZ -0.00001 0.00000 0.00101 0.00001 0.00001 13 4XY -0.00121 0.00071 0.00000 -0.01230 -0.02169 14 4XZ 0.00000 0.00000 -0.00178 -0.00001 -0.00001 15 4YZ -0.00467 0.00091 0.00000 0.00447 -0.00614 16 2 C 1S 0.04396 0.01574 -0.00551 0.01646 -0.10928 17 2S -0.08046 -0.02063 0.02751 0.02448 0.10562 18 2PX -0.05156 -0.03568 0.00343 0.14074 0.11459 19 2PY 0.00211 0.01259 -0.01321 0.23684 -0.16470 20 2PZ 0.11196 0.08275 -0.03875 0.09507 0.24867 21 3S -0.76710 -0.31132 0.13327 -1.23631 2.60543 22 3PX 0.10689 0.13948 -0.05305 0.67959 1.08517 23 3PY 0.16427 0.06004 0.08775 1.77560 -1.84319 24 3PZ 0.44637 0.23759 -0.00813 0.36194 1.04272 25 4XX 0.00363 0.00040 0.00157 -0.00173 0.01134 26 4YY 0.00763 0.00533 0.00594 0.02371 -0.02632 27 4ZZ -0.00130 0.00168 -0.00284 -0.00710 0.00872 28 4XY -0.00037 0.00089 -0.00608 0.00492 -0.00248 29 4XZ 0.00694 0.00197 0.00531 -0.01626 -0.01081 30 4YZ 0.00414 0.00114 0.00177 -0.00045 0.00496 31 3 C 1S -0.04400 -0.01576 -0.00557 -0.01645 0.10928 32 2S 0.08048 0.02067 0.02754 -0.02444 -0.10566 33 2PX 0.05158 0.03567 0.00334 -0.14076 -0.11462 34 2PY 0.00196 0.01253 0.01346 0.23685 -0.16478 35 2PZ -0.11188 -0.08273 -0.03870 -0.09496 -0.24871 36 3S 0.76769 0.31163 0.13520 1.23575 -2.60530 37 3PX -0.10691 -0.13952 -0.05302 -0.67988 -1.08517 38 3PY 0.16415 0.05994 -0.08572 1.77583 -1.84304 39 3PZ -0.44619 -0.23752 -0.00783 -0.36152 -1.04344 40 4XX -0.00363 -0.00040 0.00157 0.00173 -0.01133 41 4YY -0.00764 -0.00533 0.00592 -0.02371 0.02630 42 4ZZ 0.00131 -0.00168 -0.00283 0.00710 -0.00871 43 4XY -0.00036 0.00089 0.00608 0.00492 -0.00249 44 4XZ -0.00695 -0.00197 0.00531 0.01627 0.01080 45 4YZ 0.00414 0.00115 -0.00177 -0.00045 0.00496 46 4 H 1S -0.00002 -0.00001 0.00405 0.00000 0.00003 47 2S 0.00007 0.00002 0.02606 0.00000 0.00002 48 5 H 1S 0.03615 0.02343 0.00050 -0.04908 -0.07984 49 2S 0.69435 0.35888 -0.21869 -0.30153 1.11671 50 6 H 1S -0.03620 -0.02346 0.00054 0.04909 0.07988 51 2S -0.69466 -0.35913 -0.21784 0.30196 -1.11738 52 7 H 1S -0.00002 0.00001 0.00936 0.00003 0.00004 53 2S -0.00005 -0.00005 0.00356 -0.00008 -0.00004 54 8 O 1S 0.00148 -0.00156 0.00071 -0.02051 -0.03943 55 2S -0.01865 -0.01698 -0.00100 0.05548 0.02455 56 2PX 0.00895 0.00540 -0.00419 -0.21011 -0.19612 57 2PY -0.03109 0.00185 -0.01648 -0.07455 0.00615 58 2PZ 0.03830 0.00244 -0.01078 -0.13833 -0.12044 59 3S 0.05973 0.10197 -0.02486 0.19552 0.93441 60 3PX -0.05471 -0.04173 0.00458 -0.50974 -0.38672 61 3PY -0.02170 -0.00092 0.00405 -0.20653 0.29355 62 3PZ 0.02761 -0.00806 -0.00111 -0.33772 -0.26315 63 4XX -0.00186 -0.00649 -0.00256 0.00339 -0.01617 64 4YY -0.00869 -0.00745 0.00171 -0.00973 -0.00150 65 4ZZ 0.00263 -0.00355 0.00178 0.00278 -0.02684 66 4XY -0.00533 0.00117 -0.00085 -0.02204 0.02847 67 4XZ 0.00538 0.00134 -0.00107 -0.00175 0.01165 68 4YZ -0.00365 -0.00513 -0.00051 -0.01349 0.00897 69 9 O 1S -0.00147 0.00157 0.00070 0.02052 0.03945 70 2S 0.01863 0.01698 -0.00103 -0.05548 -0.02453 71 2PX -0.00882 -0.00540 -0.00413 0.21010 0.19607 72 2PY -0.03116 0.00190 0.01642 -0.07449 0.00619 73 2PZ -0.03823 -0.00241 -0.01074 0.13828 0.12038 74 3S -0.05983 -0.10218 -0.02457 -0.19581 -0.93458 75 3PX 0.05491 0.04176 0.00472 0.50959 0.38654 76 3PY -0.02178 -0.00085 -0.00431 -0.20635 0.29370 77 3PZ -0.02747 0.00811 -0.00099 0.33752 0.26314 78 4XX 0.00187 0.00650 -0.00258 -0.00338 0.01618 79 4YY 0.00867 0.00745 0.00171 0.00974 0.00149 80 4ZZ -0.00262 0.00356 0.00177 -0.00277 0.02687 81 4XY -0.00533 0.00117 0.00084 -0.02203 0.02847 82 4XZ -0.00537 -0.00134 -0.00106 0.00175 -0.01165 83 4YZ -0.00365 -0.00513 0.00050 -0.01349 0.00895 84 10 C 1S 0.01996 -0.04518 -0.06143 0.01584 0.01478 85 2S -0.01989 0.05051 0.04012 -0.03192 -0.00788 86 2PX -0.03737 0.06465 -0.03418 0.03041 -0.01102 87 2PY 0.06450 -0.19070 0.04310 0.01173 -0.02411 88 2PZ -0.10276 -0.02044 -0.14402 0.04154 0.04374 89 3S -0.47199 1.31443 2.01170 -0.39231 -0.65483 90 3PX -0.21297 0.24030 -0.29130 0.08921 0.06438 91 3PY 0.25109 -1.30166 0.74332 0.15870 0.23439 92 3PZ -0.44796 0.07446 -1.18475 0.20547 0.43548 93 4XX -0.00195 0.00434 0.00310 0.00270 0.00744 94 4YY 0.01177 -0.02229 0.00822 0.00180 -0.00673 95 4ZZ -0.00582 0.01556 -0.02129 -0.00652 -0.00176 96 4XY -0.00184 -0.00180 0.01163 0.00156 -0.00107 97 4XZ -0.00625 0.01613 0.00160 0.00121 -0.01037 98 4YZ -0.00581 0.00175 0.03135 -0.00042 0.00213 99 11 C 1S -0.01996 0.04516 -0.06143 -0.01580 -0.01482 100 2S 0.01986 -0.05049 0.04016 0.03191 0.00786 101 2PX 0.03739 -0.06476 -0.03419 -0.03039 0.01098 102 2PY 0.06448 -0.19069 -0.04295 0.01173 -0.02409 103 2PZ 0.10277 0.02037 -0.14395 -0.04147 -0.04375 104 3S 0.47198 -1.31382 2.01145 0.39100 0.65615 105 3PX 0.21299 -0.24086 -0.29160 -0.08887 -0.06454 106 3PY 0.25100 -1.30177 -0.74274 0.15924 0.23386 107 3PZ 0.44798 -0.07497 -1.18399 -0.20461 -0.43620 108 4XX 0.00195 -0.00435 0.00309 -0.00270 -0.00744 109 4YY -0.01177 0.02230 0.00822 -0.00181 0.00673 110 4ZZ 0.00582 -0.01557 -0.02128 0.00653 0.00174 111 4XY -0.00185 -0.00178 -0.01163 0.00157 -0.00108 112 4XZ 0.00624 -0.01613 0.00158 -0.00120 0.01035 113 4YZ -0.00581 0.00176 -0.03136 -0.00040 0.00210 114 12 C 1S -0.02259 0.05272 0.05187 0.01301 0.00629 115 2S 0.02687 -0.06035 -0.04469 0.01099 0.06157 116 2PX -0.01658 0.16496 -0.06286 0.05349 -0.00462 117 2PY 0.02355 -0.03932 -0.12536 0.02930 0.00232 118 2PZ -0.05208 0.02396 -0.22904 -0.01002 0.01473 119 3S 0.61985 -1.30308 -1.51904 -0.39098 -0.48357 120 3PX 0.00428 0.63310 -0.41272 0.00982 -0.00177 121 3PY 0.09850 -0.09464 -0.87529 -0.10789 -0.31445 122 3PZ -0.12162 0.28332 -1.42291 -0.09565 -0.19217 123 4XX 0.00045 0.00790 -0.00035 -0.01060 -0.00651 124 4YY 0.01374 -0.01972 -0.00194 0.00875 0.00472 125 4ZZ -0.01530 0.01836 0.00955 0.00543 0.00785 126 4XY -0.01026 -0.00893 0.00474 0.01042 -0.01100 127 4XZ -0.00452 0.01094 -0.00359 0.00040 0.00052 128 4YZ -0.00071 -0.01670 0.01763 0.00294 0.00667 129 13 C 1S 0.01096 -0.01792 0.01191 -0.00337 0.00384 130 2S -0.00011 0.02396 -0.00976 -0.00578 -0.01644 131 2PX -0.12726 0.09744 -0.00800 -0.07067 -0.00516 132 2PY 0.19864 -0.14032 0.07225 -0.04719 0.02482 133 2PZ 0.18133 0.24951 -0.03185 -0.02273 0.02773 134 3S -0.25328 0.27000 -0.49707 0.19243 0.07167 135 3PX -0.65374 0.41267 -0.11288 -0.05727 -0.02048 136 3PY 0.70947 -0.52228 0.29485 -0.22118 0.12665 137 3PZ 0.61578 1.00784 0.12897 -0.02529 0.17231 138 4XX 0.00761 0.00338 -0.00198 0.01237 0.00457 139 4YY -0.01256 0.00851 0.01261 0.00219 -0.00102 140 4ZZ 0.01054 -0.01303 -0.01021 -0.01119 0.00074 141 4XY 0.00378 -0.00259 -0.02351 0.00267 -0.00149 142 4XZ 0.00330 -0.01072 -0.00383 -0.00301 0.00017 143 4YZ -0.00446 -0.00440 -0.00493 0.00142 0.00077 144 14 C 1S -0.01096 0.01793 0.01192 0.00337 -0.00383 145 2S 0.00010 -0.02395 -0.00978 0.00581 0.01643 146 2PX 0.12725 -0.09749 -0.00803 0.07068 0.00516 147 2PY 0.19865 -0.14030 -0.07219 -0.04717 0.02479 148 2PZ -0.18132 -0.24951 -0.03174 0.02269 -0.02769 149 3S 0.25327 -0.27035 -0.49712 -0.19224 -0.07201 150 3PX 0.65384 -0.41295 -0.11306 0.05732 0.02041 151 3PY 0.70944 -0.52217 -0.29468 -0.22105 0.12650 152 3PZ -0.61566 -1.00779 0.12961 0.02495 -0.17216 153 4XX -0.00761 -0.00338 -0.00197 -0.01236 -0.00458 154 4YY 0.01255 -0.00850 0.01260 -0.00219 0.00103 155 4ZZ -0.01054 0.01302 -0.01021 0.01119 -0.00075 156 4XY 0.00379 -0.00257 0.02351 0.00266 -0.00149 157 4XZ -0.00331 0.01072 -0.00383 0.00302 -0.00017 158 4YZ -0.00445 -0.00441 0.00493 0.00142 0.00077 159 15 C 1S 0.02261 -0.05270 0.05190 -0.01304 -0.00625 160 2S -0.02689 0.06032 -0.04466 -0.01092 -0.06165 161 2PX 0.01662 -0.16507 -0.06284 -0.05345 0.00465 162 2PY 0.02352 -0.03920 0.12542 0.02923 0.00242 163 2PZ 0.05206 -0.02397 -0.22905 0.01021 -0.01496 164 3S -0.62013 1.30249 -1.52011 0.39206 0.48263 165 3PX -0.00414 -0.63345 -0.41224 -0.00988 0.00140 166 3PY 0.09840 -0.09404 0.87580 -0.10861 -0.31396 167 3PZ 0.12167 -0.28368 -1.42332 0.09652 0.19133 168 4XX -0.00045 -0.00791 -0.00034 0.01061 0.00651 169 4YY -0.01374 0.01972 -0.00195 -0.00875 -0.00470 170 4ZZ 0.01529 -0.01835 0.00956 -0.00543 -0.00786 171 4XY -0.01027 -0.00892 -0.00472 0.01043 -0.01103 172 4XZ 0.00451 -0.01095 -0.00359 -0.00040 -0.00052 173 4YZ -0.00072 -0.01670 -0.01763 0.00294 0.00668 174 16 H 1S -0.02295 0.06792 0.08768 0.00282 -0.02642 175 2S 0.45935 0.17261 0.19521 -0.12669 -0.18587 176 17 H 1S 0.02294 -0.06790 0.08769 -0.00287 0.02648 177 2S -0.45931 -0.17247 0.19505 0.12651 0.18591 178 18 H 1S 0.06993 -0.07947 -0.02796 0.03991 0.00381 179 2S 0.00777 0.10508 -0.41945 0.12479 -0.15015 180 19 H 1S 0.06265 -0.00500 -0.03233 -0.04677 0.00193 181 2S 1.30621 0.62468 0.18493 -0.23547 0.19396 182 20 H 1S -0.06262 0.00503 -0.03235 0.04677 -0.00193 183 2S -1.30604 -0.62453 0.18549 0.23513 -0.19365 184 21 H 1S -0.06993 0.07947 -0.02804 -0.03989 -0.00378 185 2S -0.00763 -0.10528 -0.41960 -0.12453 0.15004 186 22 H 1S 0.00580 -0.01387 -0.04456 -0.02866 -0.01235 187 2S 0.47133 0.15909 0.07138 0.25757 0.02325 188 23 H 1S -0.00581 0.01382 -0.04457 0.02871 0.01230 189 2S -0.47130 -0.15886 0.07162 -0.25754 -0.02324 66 67 68 69 70 V V V V V Eigenvalues -- 0.43552 0.47078 0.48268 0.48733 0.50572 1 1 C 1S 0.00000 -0.00507 0.00001 -0.00298 0.01418 2 2S 0.00003 0.28783 -0.00079 0.24088 -0.11577 3 2PX 0.00001 -0.37682 0.00141 -0.46285 0.23442 4 2PY -0.07960 -0.00007 -0.21611 -0.00038 0.00020 5 2PZ -0.00006 -0.16393 0.00002 0.04634 -0.07760 6 3S -0.00005 -0.77706 0.00199 -0.56211 0.14272 7 3PX -0.00004 0.81103 -0.00328 1.06136 -0.33803 8 3PY 0.00698 -0.00008 0.25576 0.00022 -0.00027 9 3PZ 0.00014 0.35893 0.00002 -0.13598 0.27222 10 4XX 0.00001 0.02729 -0.00001 -0.00536 0.01897 11 4YY -0.00001 -0.04092 0.00006 -0.01632 0.01103 12 4ZZ -0.00001 0.00174 -0.00005 0.02066 -0.01366 13 4XY -0.00516 -0.00002 -0.01083 -0.00003 0.00002 14 4XZ -0.00001 0.00235 -0.00008 0.03193 -0.00190 15 4YZ -0.00291 -0.00001 0.00302 -0.00001 0.00001 16 2 C 1S -0.01372 0.00810 -0.01264 -0.00989 0.01874 17 2S 0.03214 0.19218 0.08239 -0.04530 -0.10563 18 2PX 0.05426 -0.08895 0.13710 -0.15270 -0.04698 19 2PY 0.01506 -0.31213 0.03326 0.03272 -0.15515 20 2PZ 0.00697 -0.19924 0.02978 0.18438 -0.25119 21 3S 0.22145 -0.04014 -0.02815 0.00014 0.07825 22 3PX -0.07296 0.10068 -0.13491 0.26826 0.00690 23 3PY -0.00464 0.39973 0.15583 -0.11730 0.13897 24 3PZ -0.00628 0.28636 -0.04590 -0.14260 0.28014 25 4XX 0.00091 -0.01304 0.01047 -0.01250 -0.01142 26 4YY 0.00055 0.06761 0.00203 -0.00044 -0.00388 27 4ZZ -0.00005 -0.01004 -0.00932 -0.00681 0.01965 28 4XY -0.00125 -0.00025 -0.00386 0.00749 0.01784 29 4XZ -0.00354 0.03390 -0.00249 -0.01449 0.01265 30 4YZ -0.00073 0.00281 -0.00343 0.01019 0.00187 31 3 C 1S 0.01374 0.00815 0.01270 -0.00983 0.01873 32 2S -0.03199 0.19219 -0.08237 -0.04578 -0.10552 33 2PX -0.05426 -0.08913 -0.13621 -0.15332 -0.04683 34 2PY 0.01533 0.31198 0.03318 -0.03253 0.15526 35 2PZ -0.00714 -0.19937 -0.03030 0.18430 -0.25125 36 3S -0.22154 -0.04092 0.02803 0.00049 0.07819 37 3PX 0.07275 0.10050 0.13337 0.26878 0.00682 38 3PY -0.00492 -0.39995 0.15561 0.11799 -0.13899 39 3PZ 0.00641 0.28591 0.04610 -0.14225 0.28004 40 4XX -0.00092 -0.01305 -0.01039 -0.01254 -0.01140 41 4YY -0.00049 0.06766 -0.00208 -0.00047 -0.00389 42 4ZZ 0.00005 -0.01002 0.00935 -0.00677 0.01963 43 4XY -0.00124 0.00022 -0.00381 -0.00750 -0.01784 44 4XZ 0.00358 0.03391 0.00253 -0.01448 0.01266 45 4YZ -0.00073 -0.00278 -0.00337 -0.01021 -0.00186 46 4 H 1S -0.00003 -0.03604 -0.00010 0.06204 -0.02975 47 2S -0.00003 -0.02036 -0.00006 0.03666 -0.12345 48 5 H 1S -0.02019 0.12530 -0.04226 -0.08190 0.11493 49 2S -0.14699 -0.00085 -0.22713 0.14752 0.09071 50 6 H 1S 0.02029 0.12545 0.04245 -0.08175 0.11486 51 2S 0.14693 -0.00119 0.22646 0.14868 0.09057 52 7 H 1S 0.00005 0.00248 0.00050 -0.19724 0.08009 53 2S 0.00005 -0.02744 0.00052 -0.20384 0.12748 54 8 O 1S -0.00431 -0.01240 -0.00556 0.00026 -0.00863 55 2S 0.03215 0.00211 0.01317 -0.08493 0.06225 56 2PX -0.06332 -0.10441 -0.05484 -0.05996 0.02790 57 2PY -0.01036 -0.06624 -0.01679 -0.04721 0.10927 58 2PZ -0.00582 -0.02803 -0.03841 0.08026 -0.14337 59 3S -0.00766 0.31811 0.07798 0.41186 -0.20907 60 3PX -0.03925 0.07186 -0.01416 -0.03395 0.02316 61 3PY -0.00044 0.28081 0.00065 0.14208 -0.05457 62 3PZ -0.02365 -0.03027 -0.01601 0.09145 -0.03178 63 4XX 0.00492 -0.03484 0.00571 -0.01420 -0.00666 64 4YY 0.01063 0.06146 0.00707 0.01551 -0.00572 65 4ZZ 0.00236 -0.03798 -0.01289 -0.04762 0.01186 66 4XY 0.00459 0.02824 0.02211 0.02603 -0.00346 67 4XZ 0.00106 0.00415 -0.00740 0.01174 -0.03729 68 4YZ 0.00453 0.01171 0.01163 0.00599 0.00325 69 9 O 1S 0.00430 -0.01239 0.00558 0.00028 -0.00862 70 2S -0.03213 0.00210 -0.01277 -0.08504 0.06222 71 2PX 0.06331 -0.10430 0.05528 -0.05965 0.02787 72 2PY -0.01037 0.06624 -0.01714 0.04714 -0.10919 73 2PZ 0.00571 -0.02794 0.03804 0.08047 -0.14343 74 3S 0.00777 0.31775 -0.08038 0.41190 -0.20897 75 3PX 0.03926 0.07210 0.01412 -0.03377 0.02322 76 3PY -0.00057 -0.28077 0.00176 -0.14221 0.05457 77 3PZ 0.02354 -0.03018 0.01558 0.09152 -0.03175 78 4XX -0.00494 -0.03485 -0.00560 -0.01423 -0.00664 79 4YY -0.01061 0.06146 -0.00724 0.01545 -0.00570 80 4ZZ -0.00237 -0.03797 0.01317 -0.04758 0.01185 81 4XY 0.00459 -0.02821 0.02228 -0.02596 0.00343 82 4XZ -0.00107 0.00415 0.00734 0.01177 -0.03728 83 4YZ 0.00453 -0.01167 0.01167 -0.00593 -0.00328 84 10 C 1S -0.09085 0.00822 -0.03938 0.01118 -0.00338 85 2S 0.02611 0.05830 0.01469 0.16130 -0.30035 86 2PX -0.08714 0.18002 -0.01981 0.17615 0.01697 87 2PY -0.17877 0.04541 0.21643 -0.25526 -0.10643 88 2PZ -0.06273 -0.12376 -0.19488 0.06958 0.17623 89 3S 3.40743 -0.14639 1.77377 -0.41639 0.32038 90 3PX -0.60504 -0.14842 -0.49401 -0.20095 -0.03206 91 3PY -2.40455 -0.15905 1.52019 0.30402 0.17418 92 3PZ -1.28350 0.14621 -2.38753 -0.03783 -0.18646 93 4XX 0.00366 -0.00116 0.00035 -0.00930 0.00715 94 4YY -0.01034 -0.00331 0.02138 0.05335 -0.02517 95 4ZZ 0.00674 0.02076 -0.01184 -0.00059 -0.04692 96 4XY -0.00265 -0.00773 -0.00232 0.00504 0.00580 97 4XZ 0.00371 0.00285 0.00766 0.00933 -0.02638 98 4YZ -0.01068 -0.01671 -0.00627 0.02104 0.00617 99 11 C 1S 0.09086 0.00823 0.03933 0.01136 -0.00342 100 2S -0.02619 0.05833 -0.01548 0.16120 -0.30034 101 2PX 0.08714 0.17999 0.01883 0.17634 0.01694 102 2PY -0.17892 -0.04506 0.21546 0.25612 0.10639 103 2PZ 0.06270 -0.12349 0.19488 0.07047 0.17613 104 3S -3.40725 -0.14751 -1.77258 -0.42489 0.32177 105 3PX 0.60423 -0.14786 0.49598 -0.19868 -0.03242 106 3PY -2.40468 0.16286 1.52128 -0.29805 -0.17438 107 3PZ 1.28337 0.14944 2.38775 -0.02722 -0.18774 108 4XX -0.00365 -0.00115 -0.00030 -0.00931 0.00715 109 4YY 0.01031 -0.00335 -0.02159 0.05325 -0.02517 110 4ZZ -0.00674 0.02078 0.01179 -0.00054 -0.04693 111 4XY -0.00265 0.00772 -0.00231 -0.00503 -0.00581 112 4XZ -0.00370 0.00285 -0.00768 0.00928 -0.02638 113 4YZ -0.01067 0.01670 -0.00618 -0.02107 -0.00615 114 12 C 1S -0.07624 -0.00679 -0.04852 -0.01047 -0.00189 115 2S 0.06361 0.11352 -0.00597 -0.03881 -0.02983 116 2PX -0.08869 0.10292 0.12990 -0.14233 -0.01798 117 2PY 0.12645 0.06459 0.06720 -0.04968 0.03003 118 2PZ -0.16754 0.08968 0.11071 -0.09068 -0.30094 119 3S 2.15748 0.01248 2.35266 0.28415 -0.19121 120 3PX -0.72249 -0.04305 0.78335 0.34975 0.10239 121 3PY 1.79914 -0.04465 1.08169 0.25301 -0.14273 122 3PZ -0.26026 -0.15533 2.28338 0.27138 0.48193 123 4XX -0.00391 0.01018 0.01325 0.00327 0.02659 124 4YY -0.00238 -0.00728 0.00984 0.00010 -0.00481 125 4ZZ 0.01309 0.00745 -0.02335 -0.01636 -0.01567 126 4XY 0.00539 -0.00749 -0.00468 -0.01587 -0.01497 127 4XZ 0.00925 0.01512 0.01104 0.01683 -0.00322 128 4YZ -0.01643 0.01782 -0.01279 -0.02506 -0.02607 129 13 C 1S 0.05512 0.00112 0.01134 -0.00266 0.00001 130 2S 0.01998 0.05978 -0.00351 0.03142 -0.02582 131 2PX -0.10085 0.13101 0.11076 0.09595 0.10970 132 2PY 0.03746 0.13573 -0.20402 -0.18436 -0.18497 133 2PZ -0.04938 -0.07599 0.06165 0.08330 -0.07390 134 3S -1.77136 -0.12250 -0.10747 0.00908 0.18537 135 3PX -1.19929 -0.12308 0.31834 -0.10149 -0.06933 136 3PY -0.28907 -0.11995 -1.16092 0.15879 0.20134 137 3PZ -1.30000 0.12827 -0.01352 -0.13460 0.09853 138 4XX 0.01213 -0.02859 -0.02009 0.00497 -0.00668 139 4YY -0.00252 0.02829 0.00832 -0.02645 -0.03810 140 4ZZ -0.00422 0.01172 0.01224 0.02124 0.04465 141 4XY 0.00207 -0.01467 0.00868 -0.00405 -0.02392 142 4XZ 0.02780 0.00250 0.00733 0.01477 0.02430 143 4YZ -0.00111 0.01623 0.00118 -0.00476 0.00335 144 14 C 1S -0.05512 0.00113 -0.01134 -0.00273 0.00002 145 2S -0.01997 0.05976 0.00327 0.03147 -0.02578 146 2PX 0.10096 0.13071 -0.11136 0.09560 0.10978 147 2PY 0.03745 -0.13600 -0.20419 0.18339 0.18503 148 2PZ 0.04927 -0.07622 -0.06192 0.08306 -0.07384 149 3S 1.77116 -0.12293 0.10795 0.00981 0.18494 150 3PX 1.19933 -0.12402 -0.31804 -0.10268 -0.06953 151 3PY -0.28968 0.11811 -1.16064 -0.16383 -0.20087 152 3PZ 1.29959 0.12760 0.01385 -0.13420 0.09811 153 4XX -0.01215 -0.02855 0.02016 0.00506 -0.00667 154 4YY 0.00251 0.02828 -0.00834 -0.02649 -0.03810 155 4ZZ 0.00426 0.01169 -0.01231 0.02119 0.04466 156 4XY 0.00209 0.01469 0.00865 0.00408 0.02390 157 4XZ -0.02779 0.00251 -0.00740 0.01473 0.02433 158 4YZ -0.00109 -0.01622 0.00117 0.00475 -0.00337 159 15 C 1S 0.07624 -0.00675 0.04856 -0.01024 -0.00193 160 2S -0.06349 0.11360 0.00611 -0.03889 -0.02966 161 2PX 0.08882 0.10258 -0.12951 -0.14291 -0.01795 162 2PY 0.12629 -0.06459 0.06699 0.05007 -0.03010 163 2PZ 0.16752 0.08946 -0.11049 -0.09104 -0.30091 164 3S -2.15765 0.00962 -2.35356 0.27376 -0.18996 165 3PX 0.72306 -0.04473 -0.78402 0.34662 0.10249 166 3PY 1.79882 0.04555 1.08286 -0.24806 0.14189 167 3PZ 0.25996 -0.15917 -2.28352 0.26136 0.48281 168 4XX 0.00393 0.01016 -0.01329 0.00323 0.02661 169 4YY 0.00237 -0.00731 -0.00983 0.00004 -0.00479 170 4ZZ -0.01307 0.00750 0.02344 -0.01627 -0.01568 171 4XY 0.00541 0.00747 -0.00471 0.01585 0.01496 172 4XZ -0.00924 0.01510 -0.01113 0.01678 -0.00318 173 4YZ -0.01645 -0.01784 -0.01284 0.02499 0.02609 174 16 H 1S -0.04304 0.00058 -0.03536 0.10838 -0.10289 175 2S 0.99320 0.08112 0.48803 0.03079 -0.04179 176 17 H 1S 0.04302 0.00061 0.03480 0.10850 -0.10295 177 2S -0.99323 0.08083 -0.48831 0.02836 -0.04138 178 18 H 1S -0.08709 -0.05085 0.03838 0.01650 -0.04432 179 2S 0.73460 -0.00391 0.27737 0.04421 -0.05330 180 19 H 1S -0.06897 0.07661 0.05923 0.02483 0.12949 181 2S -0.25765 0.03262 -0.21488 -0.05841 -0.04953 182 20 H 1S 0.06895 0.07644 -0.05934 0.02460 0.12951 183 2S 0.25753 0.03261 0.21494 -0.05737 -0.04972 184 21 H 1S 0.08705 -0.05102 -0.03835 0.01635 -0.04428 185 2S -0.73437 -0.00397 -0.27741 0.04282 -0.05304 186 22 H 1S 0.04492 -0.11373 0.06273 -0.00713 -0.11370 187 2S 0.28598 0.09322 -0.03053 0.03069 0.04435 188 23 H 1S -0.04493 -0.11381 -0.06246 -0.00741 -0.11362 189 2S -0.28595 0.09337 0.03021 0.03070 0.04439 71 72 73 74 75 V V V V V Eigenvalues -- 0.53041 0.53409 0.54682 0.57018 0.57365 1 1 C 1S -0.01489 -0.02368 -0.00004 -0.00488 -0.00002 2 2S 0.12886 0.14484 0.00026 0.04257 0.00021 3 2PX -0.25323 -0.23297 -0.00036 0.00961 -0.00011 4 2PY 0.00056 0.00084 -0.84182 0.00018 -0.02039 5 2PZ -0.12065 -0.27300 -0.00028 -0.17858 -0.00075 6 3S -0.20033 -0.25579 -0.00042 -0.05961 -0.00038 7 3PX 0.42954 0.21260 0.00005 0.01904 0.00053 8 3PY -0.00098 -0.00141 1.45705 -0.00034 0.06999 9 3PZ 0.20797 0.56992 0.00042 0.50273 0.00219 10 4XX 0.00484 0.01347 0.00000 0.00466 0.00003 11 4YY -0.03166 -0.02808 -0.00004 -0.01603 -0.00007 12 4ZZ -0.00035 -0.02574 -0.00001 -0.00241 -0.00003 13 4XY 0.00004 0.00006 -0.07799 -0.00004 0.00722 14 4XZ -0.00664 -0.03317 -0.00007 -0.01471 -0.00004 15 4YZ 0.00001 0.00002 -0.03736 -0.00008 0.01226 16 2 C 1S -0.01566 -0.00733 0.05308 0.00438 0.01020 17 2S -0.06217 0.23126 -0.12334 0.14656 0.21283 18 2PX 0.21223 0.38866 -0.16875 -0.11916 -0.05136 19 2PY 0.15260 -0.01039 0.03916 0.07831 0.12244 20 2PZ -0.00158 -0.07377 -0.09154 0.01425 0.24513 21 3S -0.01041 -0.29837 -1.13740 -0.44703 -0.78033 22 3PX -0.16918 -0.49215 -0.12054 0.18326 -0.01578 23 3PY -0.29081 -0.00545 0.91190 -0.28358 0.03840 24 3PZ 0.11959 0.05449 -0.34701 -0.00543 -0.69117 25 4XX -0.00595 -0.01552 0.01094 -0.02025 -0.00942 26 4YY -0.01898 0.03915 -0.00170 0.01214 0.02752 27 4ZZ -0.00678 -0.00917 0.00141 0.03423 0.00819 28 4XY -0.01458 -0.04162 -0.01519 0.02010 -0.00512 29 4XZ -0.01460 0.00765 0.02099 0.00397 -0.00567 30 4YZ -0.01277 -0.03243 -0.01291 -0.03675 0.00146 31 3 C 1S -0.01560 -0.00724 -0.05309 0.00446 -0.01017 32 2S -0.06230 0.23127 0.12384 0.14820 -0.21186 33 2PX 0.21212 0.38839 0.16983 -0.11867 0.05067 34 2PY -0.15271 0.01008 0.03930 -0.08005 0.12204 35 2PZ -0.00164 -0.07397 0.09146 0.01647 -0.24525 36 3S -0.01181 -0.30060 1.13687 -0.45223 0.77708 37 3PX -0.16945 -0.49218 0.11906 0.18142 0.01721 38 3PY 0.28994 0.00428 0.91158 0.28439 0.04019 39 3PZ 0.11897 0.05383 0.34738 -0.01031 0.69118 40 4XX -0.00597 -0.01552 -0.01097 -0.02038 0.00927 41 4YY -0.01897 0.03922 0.00180 0.01247 -0.02743 42 4ZZ -0.00679 -0.00916 -0.00148 0.03423 -0.00798 43 4XY 0.01461 0.04164 -0.01508 -0.02007 -0.00528 44 4XZ -0.01457 0.00769 -0.02099 0.00388 0.00569 45 4YZ 0.01279 0.03248 -0.01286 0.03675 0.00168 46 4 H 1S -0.04625 -0.16908 -0.00010 -0.05859 -0.00031 47 2S -0.04812 -0.08229 0.00012 -0.22644 -0.00099 48 5 H 1S 0.02093 0.11891 0.06609 0.15056 0.02275 49 2S 0.14229 -0.07752 -0.44062 0.11732 -0.13734 50 6 H 1S 0.02097 0.11907 -0.06600 0.15089 -0.02190 51 2S 0.14187 -0.07834 0.44069 0.11673 0.13823 52 7 H 1S -0.00965 0.13724 0.00021 0.04850 0.00014 53 2S -0.06545 0.09288 0.00012 0.11413 0.00039 54 8 O 1S 0.00684 0.00074 0.01249 -0.00458 0.00376 55 2S -0.08095 -0.16928 -0.09239 -0.00818 -0.00569 56 2PX -0.01553 0.07273 -0.00397 0.00811 -0.01594 57 2PY -0.16064 -0.18156 -0.28486 -0.08674 0.04940 58 2PZ 0.04315 -0.03398 0.05231 -0.04898 -0.06462 59 3S 0.26828 0.62379 0.39621 0.15645 -0.26954 60 3PX 0.03629 -0.03229 0.30847 -0.04076 0.14019 61 3PY 0.07459 0.20160 0.03574 0.04264 -0.05881 62 3PZ -0.05054 -0.15956 0.11005 -0.07134 0.05605 63 4XX -0.01515 -0.04564 0.02720 0.00317 -0.02931 64 4YY 0.01475 -0.00494 0.00374 0.00238 0.00242 65 4ZZ -0.01634 -0.05290 -0.02126 -0.01108 0.00316 66 4XY 0.00085 -0.00527 0.06191 -0.00513 0.01655 67 4XZ 0.02754 0.04371 0.04629 0.00023 -0.02623 68 4YZ -0.00171 -0.00881 0.01962 0.00624 -0.00074 69 9 O 1S 0.00685 0.00075 -0.01246 -0.00456 -0.00380 70 2S -0.08102 -0.16945 0.09203 -0.00829 0.00550 71 2PX -0.01558 0.07269 0.00407 0.00782 0.01601 72 2PY 0.16097 0.18204 -0.28438 0.08619 0.04999 73 2PZ 0.04323 -0.03392 -0.05233 -0.04965 0.06423 74 3S 0.26863 0.62443 -0.39515 0.15409 0.27115 75 3PX 0.03673 -0.03170 -0.30849 -0.03982 -0.14049 76 3PY -0.07464 -0.20163 0.03546 -0.04212 -0.05932 77 3PZ -0.05038 -0.15937 -0.11037 -0.07074 -0.05657 78 4XX -0.01512 -0.04561 -0.02726 0.00286 0.02928 79 4YY 0.01476 -0.00493 -0.00372 0.00239 -0.00240 80 4ZZ -0.01637 -0.05296 0.02119 -0.01112 -0.00329 81 4XY -0.00094 0.00515 0.06189 0.00498 0.01655 82 4XZ 0.02757 0.04376 -0.04614 -0.00010 0.02623 83 4YZ 0.00169 0.00879 0.01962 -0.00626 -0.00079 84 10 C 1S 0.00563 0.00196 0.00158 -0.01629 0.03643 85 2S -0.24003 0.12128 -0.02498 0.08055 0.12770 86 2PX 0.24182 -0.12795 -0.08471 -0.17252 -0.16706 87 2PY 0.09105 -0.12680 -0.01615 0.24932 0.30014 88 2PZ 0.05668 0.02595 0.08689 -0.04463 -0.04140 89 3S 0.30135 -0.10807 -0.15407 -0.03067 -0.75152 90 3PX -0.16649 0.13566 0.20791 0.08608 0.26224 91 3PY -0.12844 0.17965 -0.16437 -0.26539 -0.29246 92 3PZ -0.14621 -0.02205 0.23821 -0.02537 0.61211 93 4XX 0.00138 -0.00624 -0.00006 0.00776 -0.02762 94 4YY -0.04599 0.03449 -0.00233 -0.01871 0.06984 95 4ZZ 0.01633 0.00031 -0.00634 0.00421 0.01072 96 4XY -0.00380 0.00187 -0.00232 0.02932 -0.00339 97 4XZ 0.00861 -0.01234 0.00539 0.01510 0.02866 98 4YZ 0.03568 -0.00764 0.00002 0.03010 -0.00743 99 11 C 1S 0.00564 0.00194 -0.00155 -0.01599 -0.03655 100 2S -0.24009 0.12132 0.02491 0.08152 -0.12714 101 2PX 0.24176 -0.12807 0.08511 -0.17322 0.16560 102 2PY -0.09106 0.12680 -0.01583 -0.25132 0.29817 103 2PZ 0.05682 0.02600 -0.08676 -0.04520 0.04115 104 3S 0.30035 -0.10785 0.15434 -0.03704 0.75148 105 3PX -0.16609 0.13573 -0.20818 0.08783 -0.26161 106 3PY 0.12878 -0.17964 -0.16471 0.26748 -0.29023 107 3PZ -0.14515 -0.02219 -0.23848 -0.01982 -0.61243 108 4XX 0.00137 -0.00623 0.00004 0.00752 0.02768 109 4YY -0.04600 0.03450 0.00236 -0.01819 -0.06998 110 4ZZ 0.01633 0.00030 0.00637 0.00434 -0.01066 111 4XY 0.00377 -0.00184 -0.00229 -0.02933 -0.00365 112 4XZ 0.00859 -0.01232 -0.00538 0.01527 -0.02854 113 4YZ -0.03568 0.00765 0.00002 -0.03006 -0.00762 114 12 C 1S -0.00179 0.00642 0.01237 0.03625 -0.00176 115 2S -0.08185 0.08072 -0.01301 -0.00487 -0.09645 116 2PX 0.14757 0.04144 0.06981 -0.05092 0.06537 117 2PY -0.00059 0.05704 -0.00170 -0.18377 0.07550 118 2PZ -0.09247 -0.06491 -0.01902 0.08179 -0.32979 119 3S -0.22407 -0.11262 -0.40025 0.12574 -0.98683 120 3PX -0.20560 -0.20457 -0.15677 0.10544 -0.16633 121 3PY -0.25335 -0.02664 -0.21098 0.22230 -0.74774 122 3PZ 0.10077 0.20429 -0.23143 -0.34128 0.27098 123 4XX -0.01056 0.00347 -0.00585 -0.03082 0.03502 124 4YY 0.03742 -0.00008 0.00461 0.05810 -0.03418 125 4ZZ -0.04548 0.02381 0.00110 0.01581 -0.03987 126 4XY 0.02717 -0.00460 0.01739 -0.03794 0.04083 127 4XZ -0.03804 0.01313 -0.00015 0.04604 -0.04305 128 4YZ 0.00357 -0.02369 0.00345 0.01374 0.00837 129 13 C 1S 0.00372 -0.00177 -0.00776 -0.00970 0.00361 130 2S -0.16888 0.03830 0.02047 0.09893 -0.18332 131 2PX -0.24017 -0.03301 -0.04996 0.27674 -0.23534 132 2PY -0.06854 -0.12002 0.04376 -0.26246 -0.02426 133 2PZ -0.31524 0.21722 -0.03899 0.08154 -0.24385 134 3S 0.22551 -0.07232 0.06279 -0.36227 0.84300 135 3PX 0.27802 0.07864 0.11537 -0.36492 0.57112 136 3PY 0.09058 0.17280 0.08191 0.35724 0.36929 137 3PZ 0.34564 -0.29720 0.08831 -0.02708 0.64003 138 4XX -0.00568 0.04768 0.01015 0.00015 -0.01470 139 4YY -0.04003 -0.01671 -0.00320 -0.02778 0.00224 140 4ZZ 0.01967 -0.02374 -0.00547 0.01837 0.00930 141 4XY 0.00563 0.01680 -0.00018 0.01248 -0.00692 142 4XZ -0.02068 -0.00007 -0.00987 -0.00235 0.00232 143 4YZ 0.01679 -0.03146 0.00034 0.03904 -0.00742 144 14 C 1S 0.00370 -0.00177 0.00776 -0.00965 -0.00368 145 2S -0.16884 0.03828 -0.02065 0.09744 0.18394 146 2PX -0.24032 -0.03311 0.04952 0.27541 0.23724 147 2PY 0.06854 0.11992 0.04421 0.26270 -0.02241 148 2PZ -0.31518 0.21708 0.03886 0.07987 0.24431 149 3S 0.22577 -0.07219 -0.06264 -0.35579 -0.84544 150 3PX 0.27817 0.07891 -0.11470 -0.36162 -0.57353 151 3PY -0.09118 -0.17269 0.08118 -0.36036 0.36680 152 3PZ 0.34571 -0.29714 -0.08829 -0.02267 -0.63972 153 4XX -0.00569 0.04769 -0.01005 -0.00001 0.01473 154 4YY -0.04002 -0.01672 0.00307 -0.02772 -0.00246 155 4ZZ 0.01969 -0.02375 0.00547 0.01843 -0.00919 156 4XY -0.00563 -0.01682 -0.00019 -0.01243 -0.00702 157 4XZ -0.02068 -0.00010 0.00984 -0.00229 -0.00237 158 4YZ -0.01680 0.03146 0.00040 -0.03899 -0.00767 159 15 C 1S -0.00175 0.00641 -0.01239 0.03623 0.00202 160 2S -0.08173 0.08069 0.01313 -0.00576 0.09622 161 2PX 0.14750 0.04162 -0.06957 -0.05118 -0.06609 162 2PY 0.00057 -0.05708 -0.00197 0.18340 0.07679 163 2PZ -0.09251 -0.06495 0.01878 0.07947 0.33065 164 3S -0.22550 -0.11280 0.39963 0.11871 0.98790 165 3PX -0.20579 -0.20495 0.15602 0.10519 0.16735 166 3PY 0.25421 0.02680 -0.21033 -0.21690 -0.74881 167 3PZ 0.09993 0.20461 0.23204 -0.34026 -0.27378 168 4XX -0.01059 0.00347 0.00589 -0.03052 -0.03521 169 4YY 0.03747 -0.00009 -0.00461 0.05778 0.03454 170 4ZZ -0.04546 0.02379 -0.00112 0.01551 0.03997 171 4XY -0.02717 0.00457 0.01738 0.03774 0.04112 172 4XZ -0.03804 0.01313 0.00011 0.04572 0.04333 173 4YZ -0.00356 0.02369 0.00350 -0.01381 0.00825 174 16 H 1S 0.12775 -0.05419 -0.01347 0.12682 0.16261 175 2S -0.09571 0.02677 -0.10862 -0.04009 -0.09952 176 17 H 1S 0.12774 -0.05421 0.01349 0.12811 -0.16171 177 2S -0.09609 0.02677 0.10857 -0.04110 0.09927 178 18 H 1S 0.12411 -0.02878 0.01484 0.33827 -0.17838 179 2S -0.20991 0.09086 -0.04626 -0.05175 -0.22186 180 19 H 1S 0.14513 -0.15874 -0.01571 0.11093 0.09448 181 2S -0.08327 0.04440 -0.01426 0.02218 0.12937 182 20 H 1S 0.14517 -0.15876 0.01565 0.11157 -0.09371 183 2S -0.08318 0.04425 0.01416 0.02321 -0.12904 184 21 H 1S 0.12417 -0.02882 -0.01493 0.33691 0.18073 185 2S -0.21018 0.09087 0.04607 -0.05340 0.22117 186 22 H 1S 0.01838 0.14797 -0.02502 0.01393 0.05053 187 2S -0.03889 -0.08082 0.01896 -0.02896 -0.08276 188 23 H 1S 0.01842 0.14789 0.02530 0.01434 -0.05029 189 2S -0.03889 -0.08076 -0.01906 -0.02978 0.08255 76 77 78 79 80 V V V V V Eigenvalues -- 0.58249 0.58292 0.60597 0.62645 0.64669 1 1 C 1S -0.01337 -0.00033 -0.00394 -0.00910 -0.00001 2 2S 0.13392 0.00321 0.01479 0.00613 -0.00006 3 2PX -0.31946 -0.00795 -0.04702 -0.11418 -0.00013 4 2PY -0.00746 0.28170 -0.00004 0.00019 0.00399 5 2PZ -0.28020 -0.00678 -0.03459 -0.08441 -0.00003 6 3S -0.20415 -0.00482 0.07411 0.04458 0.00022 7 3PX 1.22942 0.03071 0.08615 0.44115 0.00066 8 3PY 0.01218 -0.46323 0.00007 -0.00039 -0.04086 9 3PZ 0.95406 0.02331 0.09796 0.31136 0.00024 10 4XX 0.02725 0.00067 -0.00284 0.01223 0.00001 11 4YY -0.03109 -0.00075 0.00297 0.02453 0.00002 12 4ZZ -0.03337 -0.00084 -0.00044 -0.05070 -0.00006 13 4XY -0.00009 0.00163 0.00000 0.00001 -0.00915 14 4XZ 0.03160 0.00082 0.00663 0.01390 0.00004 15 4YZ 0.00048 -0.02007 0.00000 0.00000 0.00020 16 2 C 1S -0.01656 -0.01976 -0.01706 -0.00681 -0.02230 17 2S -0.28850 -0.06675 -0.03851 -0.11542 -0.01615 18 2PX -0.14258 -0.41356 0.01952 0.05562 -0.07525 19 2PY 0.17938 -0.31711 0.18701 -0.12282 -0.33184 20 2PZ -0.13524 -0.13548 0.03307 -0.06736 -0.14282 21 3S 0.14994 0.38109 -0.12919 0.36543 -0.14319 22 3PX 0.41565 1.06210 -0.00349 0.00453 0.25069 23 3PY -0.46948 0.05270 -0.39721 0.31264 0.76161 24 3PZ 0.24706 0.11780 0.04087 -0.04642 0.13397 25 4XX -0.01847 0.02973 -0.01018 0.01019 0.04524 26 4YY -0.04715 -0.05461 -0.02621 0.01000 -0.06451 27 4ZZ 0.02098 0.02991 -0.00096 -0.03994 0.00353 28 4XY 0.03365 0.00004 -0.00220 0.00515 -0.00135 29 4XZ -0.02825 0.00375 -0.00236 -0.01020 -0.00387 30 4YZ 0.02332 0.01334 0.00916 0.05941 0.00989 31 3 C 1S -0.01759 0.01890 -0.01707 -0.00678 0.02228 32 2S -0.29141 0.05198 -0.03860 -0.11536 0.01563 33 2PX -0.16316 0.40599 0.01948 0.05590 0.07515 34 2PY -0.16285 -0.32577 -0.18690 0.12307 -0.33162 35 2PZ -0.14174 0.12855 0.03313 -0.06766 0.14258 36 3S 0.16966 -0.37272 -0.12891 0.36342 0.14445 37 3PX 0.46871 -1.03998 -0.00333 0.00344 -0.25028 38 3PY 0.46683 0.07614 0.39699 -0.31473 0.76097 39 3PZ 0.25260 -0.10550 0.04098 -0.04654 -0.13366 40 4XX -0.01694 -0.03057 -0.01018 0.01025 -0.04520 41 4YY -0.04990 0.05212 -0.02624 0.00996 0.06450 42 4ZZ 0.02246 -0.02885 -0.00095 -0.03996 -0.00363 43 4XY -0.03362 -0.00161 0.00220 -0.00515 -0.00139 44 4XZ -0.02805 -0.00517 -0.00236 -0.01022 0.00385 45 4YZ -0.02401 0.01214 -0.00918 -0.05940 0.00977 46 4 H 1S -0.23752 -0.00591 -0.02173 -0.21987 -0.00026 47 2S -0.56438 -0.01395 -0.08114 -0.10678 -0.00017 48 5 H 1S -0.07713 -0.11480 -0.04672 -0.30004 -0.19602 49 2S 0.34332 0.09281 0.19256 -0.04753 -0.13925 50 6 H 1S -0.08305 0.11069 -0.04676 -0.30017 0.19536 51 2S 0.34821 -0.07586 0.19264 -0.04830 0.13927 52 7 H 1S -0.20334 -0.00520 -0.03747 -0.10405 -0.00026 53 2S -0.10967 -0.00286 0.00852 -0.05189 -0.00012 54 8 O 1S 0.00073 -0.00085 0.00393 0.00280 -0.00559 55 2S -0.14641 0.07153 -0.02419 -0.12845 0.01173 56 2PX -0.03121 0.06608 0.01759 0.02358 0.08601 57 2PY -0.05323 -0.03491 -0.03973 0.12476 -0.05791 58 2PZ -0.12142 0.08067 0.00197 -0.03871 -0.05791 59 3S 0.41520 0.13198 0.05887 0.22938 0.23322 60 3PX 0.03006 -0.06815 -0.02936 -0.00900 -0.13491 61 3PY 0.09278 0.05132 -0.06801 0.04129 0.00776 62 3PZ 0.05031 -0.16578 -0.01201 0.04063 -0.02844 63 4XX -0.04537 0.04022 0.00667 -0.04045 0.03510 64 4YY -0.01111 0.01271 -0.00889 -0.03623 -0.01877 65 4ZZ -0.05820 0.03941 -0.00434 -0.04192 -0.00247 66 4XY 0.02452 -0.03531 -0.00069 0.02319 -0.00372 67 4XZ -0.02362 0.05803 0.01143 -0.00159 0.02439 68 4YZ 0.01726 -0.02116 -0.00408 0.00719 -0.00299 69 9 O 1S 0.00068 0.00090 0.00392 0.00281 0.00560 70 2S -0.14254 -0.07878 -0.02421 -0.12857 -0.01201 71 2PX -0.02780 -0.06756 0.01762 0.02367 -0.08609 72 2PY 0.05469 -0.03234 0.03972 -0.12465 -0.05826 73 2PZ -0.11720 -0.08659 0.00197 -0.03881 0.05786 74 3S 0.42079 -0.11136 0.05907 0.22948 -0.23306 75 3PX 0.02647 0.06962 -0.02948 -0.00890 0.13502 76 3PY -0.09522 0.04677 0.06799 -0.04118 0.00782 77 3PZ 0.04179 0.16826 -0.01205 0.04084 0.02866 78 4XX -0.04331 -0.04243 0.00666 -0.04042 -0.03521 79 4YY -0.01047 -0.01328 -0.00892 -0.03628 0.01869 80 4ZZ -0.05612 -0.04226 -0.00434 -0.04197 0.00239 81 4XY -0.02265 -0.03647 0.00069 -0.02323 -0.00377 82 4XZ -0.02072 -0.05916 0.01144 -0.00161 -0.02442 83 4YZ -0.01614 -0.02196 0.00409 -0.00721 -0.00301 84 10 C 1S -0.00495 -0.03431 -0.03174 -0.01272 0.05541 85 2S -0.13012 0.03094 -0.25537 -0.05664 -0.18093 86 2PX -0.27302 -0.23064 0.28196 -0.07748 0.04385 87 2PY 0.05178 0.00608 0.17032 0.15567 0.20114 88 2PZ 0.11016 0.03459 -0.37519 -0.06266 0.11214 89 3S -0.09507 0.45831 0.36792 0.53604 0.25913 90 3PX 0.24627 0.02866 -0.26719 -0.01754 0.05726 91 3PY -0.08191 0.24288 -0.10797 -0.23148 -0.45530 92 3PZ 0.02942 -0.70292 0.43451 -0.23797 0.19054 93 4XX 0.00679 0.01984 0.00898 0.02721 -0.03741 94 4YY -0.01998 -0.00710 -0.04866 -0.03035 0.04939 95 4ZZ -0.01843 -0.03071 -0.06216 -0.00618 0.02543 96 4XY 0.00827 -0.00537 -0.03207 -0.00824 -0.00421 97 4XZ -0.02574 0.00162 -0.07266 0.02848 0.02724 98 4YZ 0.00017 0.00212 0.00732 -0.02140 -0.01835 99 11 C 1S -0.00660 0.03405 -0.03174 -0.01258 -0.05545 100 2S -0.12846 -0.03752 -0.25543 -0.05691 0.18065 101 2PX -0.28434 0.21687 0.28199 -0.07764 -0.04405 102 2PY -0.05204 0.00407 -0.17031 -0.15632 0.20076 103 2PZ 0.11192 -0.02882 -0.37513 -0.06256 -0.11225 104 3S -0.07345 -0.46279 0.36795 0.53641 -0.25804 105 3PX 0.24796 -0.01616 -0.26718 -0.01709 -0.05724 106 3PY 0.07035 0.24587 0.10813 0.23250 -0.45469 107 3PZ -0.00433 0.70375 0.43454 -0.23725 -0.19097 108 4XX 0.00774 -0.01950 0.00900 0.02713 0.03748 109 4YY -0.02027 0.00617 -0.04870 -0.03020 -0.04949 110 4ZZ -0.01992 0.02974 -0.06216 -0.00612 -0.02547 111 4XY -0.00799 -0.00571 0.03205 0.00823 -0.00424 112 4XZ -0.02560 -0.00296 -0.07267 0.02855 -0.02722 113 4YZ -0.00027 0.00219 -0.00729 0.02144 -0.01832 114 12 C 1S -0.00869 -0.00959 0.02908 0.02168 0.02630 115 2S -0.08675 0.05517 -0.18628 0.03489 -0.02369 116 2PX -0.03625 0.31383 -0.00972 -0.32396 -0.17035 117 2PY -0.08789 0.13026 -0.06470 0.14514 -0.05230 118 2PZ -0.07264 0.06898 -0.13900 0.12631 -0.36223 119 3S 0.14960 0.30405 0.35848 -0.46914 0.01067 120 3PX 0.08241 -0.28391 0.07163 0.30951 0.15436 121 3PY 0.26268 0.04291 0.04278 -0.97338 0.04266 122 3PZ 0.22799 0.54619 -0.00854 -0.40691 0.12407 123 4XX 0.00090 -0.00079 0.00583 0.01251 -0.01638 124 4YY -0.00453 0.00989 -0.03167 -0.02123 0.03419 125 4ZZ -0.01240 -0.00596 0.03951 0.02513 0.01703 126 4XY 0.02226 0.02129 0.02104 -0.01569 -0.01089 127 4XZ -0.01211 -0.00619 0.05173 -0.02298 0.04414 128 4YZ 0.00278 -0.00995 0.01164 0.02273 0.01013 129 13 C 1S 0.00597 -0.00302 -0.01172 -0.00307 0.02003 130 2S -0.01011 0.03686 0.06997 -0.06111 -0.05945 131 2PX -0.00916 -0.09752 0.13845 -0.11857 0.17725 132 2PY 0.27793 0.03480 -0.09689 -0.27403 -0.27718 133 2PZ 0.03443 -0.05689 0.14588 -0.15855 0.13665 134 3S 0.25087 -0.11154 -0.03640 -0.09748 0.38164 135 3PX 0.01398 0.28301 -0.27159 0.31606 -0.48719 136 3PY -0.49065 -0.35668 0.07042 0.64221 0.56162 137 3PZ -0.10224 0.11403 -0.24100 0.47780 -0.39367 138 4XX -0.01908 0.01506 0.00729 0.02498 0.00748 139 4YY 0.05406 -0.00654 0.01429 -0.06548 0.03101 140 4ZZ -0.01849 -0.00088 -0.01550 0.01610 -0.01498 141 4XY 0.01090 0.00952 -0.01496 -0.03492 -0.00997 142 4XZ 0.01986 -0.01795 0.00465 -0.02939 0.03331 143 4YZ 0.00111 0.00669 -0.01441 -0.03397 -0.00656 144 14 C 1S 0.00580 0.00334 -0.01173 -0.00300 -0.02003 145 2S -0.00821 -0.03748 0.07003 -0.06159 0.05931 146 2PX -0.01406 0.09643 0.13853 -0.11854 -0.17775 147 2PY -0.27949 0.01991 0.09672 0.27498 -0.27674 148 2PZ 0.03145 0.05848 0.14592 -0.15837 -0.13699 149 3S 0.24507 0.12488 -0.03664 -0.09540 -0.38168 150 3PX 0.02808 -0.28147 -0.27192 0.31604 0.48847 151 3PY 0.50732 -0.33015 -0.07008 -0.64417 0.56040 152 3PZ -0.09601 -0.11927 -0.24099 0.47746 0.39458 153 4XX -0.01830 -0.01601 0.00732 0.02496 -0.00746 154 4YY 0.05365 0.00936 0.01427 -0.06541 -0.03111 155 4ZZ -0.01851 -0.00012 -0.01550 0.01609 0.01502 156 4XY -0.01134 0.00900 0.01496 0.03494 -0.00992 157 4XZ 0.01893 0.01897 0.00466 -0.02928 -0.03335 158 4YZ -0.00143 0.00668 0.01441 0.03398 -0.00645 159 15 C 1S -0.00912 0.00903 0.02909 0.02170 -0.02626 160 2S -0.08398 -0.05951 -0.18625 0.03486 0.02380 161 2PX -0.02036 -0.31497 -0.00982 -0.32440 0.16978 162 2PY 0.08134 0.13427 0.06475 -0.14506 -0.05260 163 2PZ -0.06943 -0.07279 -0.13892 0.12516 0.36219 164 3S 0.16307 -0.29590 0.35847 -0.46982 -0.01185 165 3PX 0.06756 0.28761 0.07179 0.31049 -0.15395 166 3PY -0.26359 0.02935 -0.04285 0.97367 0.04454 167 3PZ 0.25396 -0.53334 -0.00887 -0.40588 -0.12429 168 4XX 0.00086 0.00093 0.00581 0.01252 0.01640 169 4YY -0.00401 -0.01026 -0.03164 -0.02121 -0.03422 170 4ZZ -0.01270 0.00528 0.03952 0.02513 -0.01696 171 4XY -0.02331 0.02005 -0.02105 0.01566 -0.01090 172 4XZ -0.01240 0.00547 0.05173 -0.02293 -0.04420 173 4YZ -0.00229 -0.01002 -0.01167 -0.02276 0.01008 174 16 H 1S -0.05193 -0.08024 -0.31631 -0.09210 0.17382 175 2S -0.02186 0.21827 -0.00288 0.11517 -0.10969 176 17 H 1S -0.05570 0.07722 -0.31633 -0.09163 -0.17409 177 2S -0.01134 -0.21908 -0.00291 0.11492 0.10984 178 18 H 1S -0.04909 -0.01954 -0.06022 -0.04107 0.15374 179 2S 0.08792 0.05500 0.08307 -0.42039 -0.05249 180 19 H 1S -0.05025 0.00781 -0.15017 0.03697 -0.02381 181 2S -0.05409 -0.08973 -0.01948 0.23072 0.03262 182 20 H 1S -0.04974 -0.01058 -0.15024 0.03708 0.02380 183 2S -0.05820 0.08672 -0.01942 0.23102 -0.03210 184 21 H 1S -0.04999 0.01625 -0.06017 -0.04090 -0.15385 185 2S 0.09018 -0.05002 0.08308 -0.42055 0.05167 186 22 H 1S -0.04339 -0.01175 -0.09632 0.10372 -0.02478 187 2S 0.00399 0.09294 -0.08778 0.14029 0.04376 188 23 H 1S -0.04388 0.00939 -0.09634 0.10370 0.02510 189 2S 0.00865 -0.09254 -0.08764 0.14001 -0.04334 81 82 83 84 85 V V V V V Eigenvalues -- 0.65172 0.68027 0.69179 0.72548 0.73816 1 1 C 1S 0.00000 -0.00001 0.00618 0.02052 0.00000 2 2S 0.00000 0.00013 -0.09209 0.00946 0.00005 3 2PX -0.00001 0.00005 -0.01972 -0.03798 0.00009 4 2PY 0.01460 0.05936 0.00005 0.00004 0.04076 5 2PZ -0.00005 -0.00026 0.15456 0.04671 -0.00031 6 3S 0.00004 -0.00006 0.06241 -0.10402 0.00015 7 3PX 0.00017 -0.00038 0.30988 -0.02999 -0.00081 8 3PY -0.01182 -0.09560 -0.00020 -0.00020 -0.17802 9 3PZ 0.00023 0.00073 -0.41067 -0.24259 0.00108 10 4XX 0.00000 0.00001 0.00403 -0.01179 0.00011 11 4YY -0.00001 0.00004 -0.02019 -0.00831 0.00005 12 4ZZ 0.00000 -0.00005 0.01102 0.04669 -0.00012 13 4XY 0.00649 0.01356 0.00002 -0.00001 -0.00510 14 4XZ 0.00002 -0.00008 0.05212 0.01091 -0.00020 15 4YZ 0.00623 -0.00341 -0.00001 -0.00001 -0.00592 16 2 C 1S 0.00299 0.01234 0.01253 0.01722 -0.00358 17 2S 0.14482 -0.01065 -0.24295 0.17786 -0.30960 18 2PX 0.25099 0.24588 -0.00215 0.08614 -0.33615 19 2PY -0.09210 0.03604 -0.19370 0.06009 0.35323 20 2PZ 0.00402 -0.02719 -0.30345 -0.10723 0.10853 21 3S -0.82826 -0.15690 0.58302 -0.73179 1.81422 22 3PX -0.69221 -0.66945 0.20322 -0.10433 0.96944 23 3PY 0.46541 -0.11441 0.42037 -0.34549 -1.05977 24 3PZ -0.46800 -0.05583 0.52411 -0.00405 0.36028 25 4XX 0.01585 -0.02132 0.02829 -0.00630 -0.02778 26 4YY -0.01918 0.00453 -0.00308 0.01201 0.05512 27 4ZZ 0.00201 0.00775 -0.03119 0.02418 -0.01518 28 4XY -0.00551 -0.00003 0.01238 -0.04182 0.01511 29 4XZ -0.01721 -0.01095 0.01006 -0.00442 0.00241 30 4YZ 0.00196 -0.00789 -0.01282 -0.01985 0.00184 31 3 C 1S -0.00300 -0.01238 0.01250 0.01721 0.00354 32 2S -0.14494 0.01117 -0.24274 0.17850 0.30945 33 2PX -0.25115 -0.24592 -0.00250 0.08683 0.33636 34 2PY -0.09224 0.03570 0.19403 -0.05945 0.35313 35 2PZ -0.00384 0.02808 -0.30373 -0.10779 -0.10821 36 3S 0.82833 0.15620 0.58322 -0.73458 -1.81372 37 3PX 0.69234 0.66885 0.20455 -0.10578 -0.96938 38 3PY 0.46570 -0.11392 -0.42036 0.34415 -1.05995 39 3PZ 0.46797 0.05432 0.52472 -0.00336 -0.36098 40 4XX -0.01588 0.02123 0.02841 -0.00621 0.02789 41 4YY 0.01915 -0.00451 -0.00310 0.01193 -0.05517 42 4ZZ -0.00198 -0.00768 -0.03121 0.02419 0.01511 43 4XY -0.00553 -0.00004 -0.01235 0.04186 0.01498 44 4XZ 0.01722 0.01092 0.01009 -0.00442 -0.00256 45 4YZ 0.00197 -0.00797 0.01280 0.01983 0.00158 46 4 H 1S -0.00005 -0.00033 0.13338 0.27278 -0.00072 47 2S -0.00018 -0.00006 0.03663 -0.00132 0.00021 48 5 H 1S -0.03789 0.14230 0.09288 0.15546 0.00420 49 2S -0.30775 -0.04310 -0.05787 0.10464 0.30483 50 6 H 1S 0.03784 -0.14281 0.09246 0.15533 -0.00540 51 2S 0.30798 0.04302 -0.05752 0.10493 -0.30415 52 7 H 1S -0.00009 0.00023 -0.20243 0.11877 0.00074 53 2S 0.00003 0.00024 -0.17298 -0.04197 0.00001 54 8 O 1S 0.00306 0.00532 0.00255 -0.01049 -0.00588 55 2S 0.08950 0.08634 0.03193 0.03916 -0.05287 56 2PX -0.07764 -0.11940 -0.13670 0.13292 0.06780 57 2PY 0.03027 0.05697 0.09928 -0.07884 -0.01595 58 2PZ 0.01275 0.13653 0.09697 -0.01334 -0.01211 59 3S -0.51389 -0.45958 -0.39398 0.21396 0.50722 60 3PX 0.13513 0.12445 0.21873 -0.22032 -0.19583 61 3PY -0.08225 -0.06042 -0.05751 0.06004 0.10727 62 3PZ 0.06448 -0.00472 0.05030 -0.05654 -0.12980 63 4XX 0.01618 0.00966 -0.03326 0.01994 -0.01820 64 4YY 0.02504 0.03821 0.02549 0.01240 0.00104 65 4ZZ 0.01863 0.02233 0.01080 -0.00368 -0.02292 66 4XY 0.00929 0.00119 0.00984 -0.00300 -0.02225 67 4XZ -0.01857 -0.00567 -0.04165 -0.00040 0.02498 68 4YZ 0.02210 0.01684 0.00350 -0.02442 -0.03994 69 9 O 1S -0.00306 -0.00533 0.00254 -0.01048 0.00592 70 2S -0.08960 -0.08656 0.03167 0.03913 0.05302 71 2PX 0.07765 0.11974 -0.13634 0.13291 -0.06775 72 2PY 0.03025 0.05706 -0.09914 0.07876 -0.01616 73 2PZ -0.01281 -0.13682 0.09657 -0.01343 0.01181 74 3S 0.51411 0.46068 -0.39273 0.21363 -0.50799 75 3PX -0.13513 -0.12489 0.21843 -0.22014 0.19604 76 3PY -0.08223 -0.06057 0.05727 -0.05991 0.10763 77 3PZ -0.06447 0.00459 0.05048 -0.05625 0.12977 78 4XX -0.01618 -0.00961 -0.03327 0.01997 0.01822 79 4YY -0.02508 -0.03834 0.02537 0.01236 -0.00105 80 4ZZ -0.01866 -0.02239 0.01072 -0.00369 0.02310 81 4XY 0.00928 0.00120 -0.00983 0.00297 -0.02224 82 4XZ 0.01855 0.00576 -0.04165 -0.00046 -0.02486 83 4YZ 0.02210 0.01682 -0.00348 0.02435 -0.04007 84 10 C 1S 0.02711 -0.01106 0.00305 -0.00260 0.01284 85 2S -0.03210 -0.07450 -0.11119 -0.06393 -0.01153 86 2PX -0.20972 -0.42541 0.03864 0.10079 -0.28277 87 2PY 0.11696 -0.02748 0.03268 0.01862 0.22098 88 2PZ 0.17582 0.32683 -0.09907 -0.03093 0.05336 89 3S 0.27780 0.34007 -0.06798 -0.21011 0.31316 90 3PX 0.34129 0.67921 0.04727 -0.30848 0.49915 91 3PY -0.37600 -0.37680 0.06208 -0.11398 -0.00477 92 3PZ -0.24918 -0.65737 0.30769 0.15466 -0.61345 93 4XX -0.00584 0.00643 0.00542 0.00327 -0.00993 94 4YY 0.02397 0.00065 -0.01210 -0.01481 0.02907 95 4ZZ 0.01608 -0.01298 -0.00245 -0.00505 0.00719 96 4XY -0.00469 -0.00627 -0.00838 -0.00299 0.00715 97 4XZ 0.04814 0.00096 -0.02596 -0.00396 0.00672 98 4YZ 0.00858 -0.00432 0.05509 0.02042 0.01714 99 11 C 1S -0.02712 0.01105 0.00311 -0.00263 -0.01276 100 2S 0.03206 0.07486 -0.11111 -0.06385 0.01142 101 2PX 0.20963 0.42528 0.04017 0.10168 0.28337 102 2PY 0.11690 -0.02759 -0.03272 -0.01817 0.22154 103 2PZ -0.17571 -0.32656 -0.10007 -0.03128 -0.05291 104 3S -0.27824 -0.33962 -0.06878 -0.21126 -0.31175 105 3PX -0.34115 -0.67944 0.04476 -0.30992 -0.49940 106 3PY -0.37571 -0.37629 -0.06254 0.11388 -0.00633 107 3PZ 0.24923 0.65625 0.31052 0.15673 0.61294 108 4XX 0.00584 -0.00644 0.00538 0.00331 0.00982 109 4YY -0.02397 -0.00062 -0.01210 -0.01487 -0.02896 110 4ZZ -0.01610 0.01300 -0.00240 -0.00507 -0.00713 111 4XY -0.00472 -0.00629 0.00836 0.00300 0.00716 112 4XZ -0.04814 -0.00087 -0.02599 -0.00400 -0.00667 113 4YZ 0.00862 -0.00415 -0.05507 -0.02038 0.01721 114 12 C 1S 0.01398 0.00840 0.01429 -0.00262 0.00058 115 2S -0.21851 -0.01719 -0.19808 0.20506 0.02552 116 2PX 0.26821 -0.02125 -0.00030 -0.60184 -0.31890 117 2PY -0.18283 0.00801 -0.30004 -0.00481 -0.13200 118 2PZ -0.06344 0.03468 0.04353 -0.05508 0.20429 119 3S 0.74025 0.24271 0.43111 -0.65599 0.46773 120 3PX -0.39094 0.13927 -0.38431 1.28460 0.57475 121 3PY 0.61131 0.01575 0.67450 0.02802 0.44730 122 3PZ -0.24605 -0.38570 0.09284 0.44633 0.09931 123 4XX -0.00165 -0.01033 -0.01112 -0.01098 0.01419 124 4YY 0.01559 0.00516 0.03445 0.03788 -0.00756 125 4ZZ -0.01440 0.00484 -0.01712 -0.00585 0.01527 126 4XY 0.00391 0.02111 0.01558 -0.00187 -0.02190 127 4XZ 0.03873 0.02206 -0.00293 -0.00522 0.01396 128 4YZ -0.01260 0.02805 -0.00584 0.01373 -0.01532 129 13 C 1S -0.03341 0.01268 0.00233 0.02057 -0.00230 130 2S 0.36311 -0.14245 -0.06166 -0.07650 0.02990 131 2PX 0.18195 -0.05329 -0.11956 -0.02714 0.17466 132 2PY 0.43130 -0.38024 -0.03978 0.27251 0.05935 133 2PZ 0.18942 -0.00924 0.21932 -0.14497 0.11666 134 3S -1.35393 0.49394 -0.19806 0.88284 -0.04626 135 3PX -0.73068 0.17932 0.18225 0.18333 -0.57384 136 3PY -1.10546 1.17808 0.02674 -0.60429 -0.56018 137 3PZ -0.70793 0.22709 -0.55628 0.47711 -0.49063 138 4XX 0.00855 -0.02163 0.02303 0.02159 0.01854 139 4YY -0.03525 0.03474 -0.01657 0.01567 -0.00758 140 4ZZ 0.01895 -0.01535 -0.02918 -0.00282 -0.01239 141 4XY 0.00595 -0.00598 0.08189 -0.00066 0.00121 142 4XZ -0.00441 -0.02043 -0.01862 0.04493 0.02130 143 4YZ 0.00851 0.00060 -0.01213 -0.02207 -0.00441 144 14 C 1S 0.03342 -0.01269 0.00232 0.02057 0.00220 145 2S -0.36312 0.14256 -0.06149 -0.07666 -0.02995 146 2PX -0.18197 0.05339 -0.11954 -0.02783 -0.17370 147 2PY 0.43116 -0.38021 0.03894 -0.27250 0.05996 148 2PZ -0.18939 0.00853 0.21901 -0.14538 -0.11613 149 3S 1.35438 -0.49368 -0.19886 0.88321 0.04433 150 3PX 0.73080 -0.17928 0.18209 0.18547 0.57062 151 3PY -1.10531 1.17775 -0.02438 0.60334 -0.56100 152 3PZ 0.70762 -0.22522 -0.55603 0.47870 0.48838 153 4XX -0.00855 0.02158 0.02301 0.02157 -0.01874 154 4YY 0.03528 -0.03474 -0.01662 0.01567 0.00761 155 4ZZ -0.01895 0.01542 -0.02911 -0.00280 0.01238 156 4XY 0.00598 -0.00576 -0.08189 0.00066 0.00114 157 4XZ 0.00444 0.02044 -0.01860 0.04489 -0.02135 158 4YZ 0.00855 0.00057 0.01216 0.02205 -0.00467 159 15 C 1S -0.01400 -0.00843 0.01426 -0.00265 -0.00062 160 2S 0.21860 0.01780 -0.19790 0.20492 -0.02651 161 2PX -0.26807 0.02137 -0.00008 -0.60102 0.32018 162 2PY -0.18290 0.00704 0.30010 0.00457 -0.13131 163 2PZ 0.06313 -0.03480 0.04300 -0.05564 -0.20274 164 3S -0.74028 -0.24432 0.42920 -0.65746 -0.46501 165 3PX 0.39118 -0.13862 -0.38529 1.28355 -0.57744 166 3PY 0.61115 0.01826 -0.67419 -0.02694 0.44518 167 3PZ 0.24693 0.38527 0.09395 0.44627 -0.10306 168 4XX 0.00165 0.01039 -0.01114 -0.01104 -0.01412 169 4YY -0.01561 -0.00529 0.03445 0.03787 0.00746 170 4ZZ 0.01440 -0.00478 -0.01714 -0.00591 -0.01537 171 4XY 0.00389 0.02115 -0.01550 0.00184 -0.02188 172 4XZ -0.03874 -0.02204 -0.00301 -0.00529 -0.01399 173 4YZ -0.01259 0.02803 0.00587 -0.01376 -0.01516 174 16 H 1S 0.12510 -0.04836 0.07855 -0.01064 0.11915 175 2S -0.07863 0.20217 -0.22937 -0.01096 0.02301 176 17 H 1S -0.12520 0.04817 0.07867 -0.01090 -0.11862 177 2S 0.07864 -0.20146 -0.23005 -0.01117 -0.02330 178 18 H 1S 0.00803 0.11787 0.09510 0.08238 -0.11929 179 2S 0.08411 -0.02870 0.18097 -0.03248 0.15615 180 19 H 1S -0.08933 0.09952 -0.11471 0.01186 -0.17255 181 2S -0.27921 0.27625 -0.11279 0.12588 -0.24155 182 20 H 1S 0.08925 -0.09918 -0.11472 0.01230 0.17240 183 2S 0.27917 -0.27586 -0.11317 0.12647 0.24023 184 21 H 1S -0.00815 -0.11819 0.09485 0.08255 0.11886 185 2S -0.08398 0.02801 0.18106 -0.03300 -0.15501 186 22 H 1S 0.16699 -0.09477 0.26495 0.14307 -0.00058 187 2S 0.29328 -0.23780 -0.07213 -0.08412 0.29234 188 23 H 1S -0.16703 0.09410 0.26518 0.14314 -0.00046 189 2S -0.29321 0.23816 -0.07181 -0.08483 -0.29322 86 87 88 89 90 V V V V V Eigenvalues -- 0.74710 0.76305 0.80487 0.81302 0.82473 1 1 C 1S -0.01032 -0.01306 -0.00003 -0.03643 0.04835 2 2S -0.06037 0.09794 -0.00002 -0.29480 0.17744 3 2PX -0.10454 0.07461 0.00019 0.33826 0.11461 4 2PY -0.00005 0.00003 0.00340 -0.00005 0.00010 5 2PZ 0.25451 -0.04929 -0.00017 -0.54353 -0.68850 6 3S 0.01773 -0.15524 0.00007 0.67987 -0.44908 7 3PX 0.66030 -0.20964 -0.00027 -0.61438 -0.35233 8 3PY -0.00018 -0.00020 -0.07791 0.00009 -0.00017 9 3PZ -0.78180 0.14742 0.00052 1.32445 1.42444 10 4XX -0.05436 -0.01377 -0.00003 -0.05376 -0.04516 11 4YY -0.05373 0.03192 -0.00001 -0.02644 0.01360 12 4ZZ 0.06083 -0.01820 -0.00001 0.01000 0.11160 13 4XY -0.00003 0.00000 0.01157 -0.00001 0.00000 14 4XZ 0.11364 -0.00895 0.00002 0.06817 0.07699 15 4YZ -0.00004 -0.00001 0.01394 -0.00002 0.00001 16 2 C 1S 0.00483 -0.00630 -0.00772 0.00235 -0.02179 17 2S -0.13240 0.14606 0.06501 0.03730 0.01826 18 2PX -0.01133 -0.16350 0.14939 -0.09585 -0.02927 19 2PY 0.03004 -0.09244 -0.45781 0.11453 -0.01707 20 2PZ -0.02739 0.20278 0.16812 -0.02382 -0.01187 21 3S 0.12931 0.23847 -1.02522 -0.13300 0.06222 22 3PX -0.12304 0.10910 -0.61652 0.23548 0.04035 23 3PY -0.12572 0.32671 1.70507 -0.30873 0.11614 24 3PZ 0.06536 -0.18813 -0.36401 0.14829 -0.05644 25 4XX -0.01216 -0.02364 0.01205 0.02514 -0.04622 26 4YY -0.02126 0.03135 -0.07976 -0.01739 0.01782 27 4ZZ 0.01804 0.00365 0.02497 0.02676 -0.01472 28 4XY -0.07007 0.03959 -0.00311 0.00068 0.00225 29 4XZ 0.02711 0.02691 0.01693 0.05700 -0.05348 30 4YZ -0.05111 -0.01239 -0.01775 -0.02227 0.02973 31 3 C 1S 0.00482 -0.00630 0.00771 0.00234 -0.02179 32 2S -0.13130 0.14719 -0.06509 0.03770 0.01811 33 2PX -0.01040 -0.16255 -0.14958 -0.09567 -0.02920 34 2PY -0.02895 0.09389 -0.45790 -0.11393 0.01691 35 2PZ -0.02796 0.20280 -0.16801 -0.02382 -0.01179 36 3S 0.12394 0.23154 1.02576 -0.13455 0.06243 37 3PX -0.12529 0.10585 0.61670 0.23489 0.04000 38 3PY 0.12287 -0.33163 1.70512 0.30719 -0.11598 39 3PZ 0.06517 -0.19040 0.36453 0.14836 -0.05686 40 4XX -0.01206 -0.02354 -0.01201 0.02515 -0.04626 41 4YY -0.02142 0.03109 0.07972 -0.01749 0.01784 42 4ZZ 0.01810 0.00374 -0.02495 0.02685 -0.01475 43 4XY 0.07011 -0.03955 -0.00319 -0.00067 -0.00225 44 4XZ 0.02715 0.02691 -0.01689 0.05703 -0.05349 45 4YZ 0.05111 0.01243 -0.01767 0.02228 -0.02973 46 4 H 1S 0.32968 -0.14092 -0.00015 0.00639 0.76028 47 2S -0.03544 0.06896 -0.00029 -1.06541 -1.32234 48 5 H 1S 0.30464 0.03154 0.15998 0.11621 -0.23243 49 2S -0.30863 -0.22451 -0.76548 0.03722 0.12778 50 6 H 1S 0.30463 0.03154 -0.15988 0.11654 -0.23255 51 2S -0.30902 -0.22649 0.76558 0.03676 0.12762 52 7 H 1S -0.42982 -0.10562 -0.00033 -0.53909 -0.10296 53 2S -0.18985 0.23705 0.00050 1.03300 1.09504 54 8 O 1S -0.01074 0.00577 -0.00410 0.00802 -0.00381 55 2S -0.03469 -0.02272 0.03040 -0.18171 0.17770 56 2PX -0.04322 -0.07594 0.01783 -0.19297 0.17547 57 2PY -0.16255 0.08084 0.01314 0.04404 -0.02569 58 2PZ 0.07626 0.00926 -0.00096 -0.07610 0.20053 59 3S 0.25940 -0.07704 -0.13746 0.00602 -0.14721 60 3PX -0.05338 0.11310 -0.10002 0.26629 -0.11867 61 3PY 0.19196 -0.03875 -0.12412 -0.23166 0.13590 62 3PZ 0.04953 0.02459 -0.02612 -0.06358 -0.31855 63 4XX -0.00699 0.00824 0.01899 -0.04725 0.07345 64 4YY 0.02044 -0.01748 -0.02970 -0.06185 0.06064 65 4ZZ -0.04618 -0.01045 0.01716 -0.05534 0.03645 66 4XY -0.01374 0.00857 0.03108 -0.02250 0.03533 67 4XZ -0.03080 0.00717 -0.00348 -0.03575 -0.00760 68 4YZ -0.03920 0.01435 0.01023 -0.03352 -0.02402 69 9 O 1S -0.01074 0.00578 0.00411 0.00802 -0.00381 70 2S -0.03456 -0.02242 -0.03050 -0.18165 0.17773 71 2PX -0.04334 -0.07617 -0.01820 -0.19303 0.17549 72 2PY 0.16245 -0.08086 0.01315 -0.04404 0.02566 73 2PZ 0.07633 0.00929 0.00095 -0.07597 0.20044 74 3S 0.25836 -0.07909 0.13722 0.00576 -0.14746 75 3PX -0.05295 0.11378 0.10050 0.26620 -0.11857 76 3PY -0.19174 0.03917 -0.12395 0.23177 -0.13584 77 3PZ 0.04980 0.02493 0.02613 -0.06365 -0.31841 78 4XX -0.00695 0.00834 -0.01903 -0.04726 0.07343 79 4YY 0.02039 -0.01747 0.02964 -0.06191 0.06064 80 4ZZ -0.04613 -0.01033 -0.01717 -0.05528 0.03648 81 4XY 0.01369 -0.00867 0.03110 0.02249 -0.03532 82 4XZ -0.03088 0.00710 0.00348 -0.03575 -0.00761 83 4YZ 0.03911 -0.01448 0.01024 0.03348 0.02401 84 10 C 1S -0.01223 -0.02001 -0.02025 0.01432 0.00355 85 2S 0.02247 0.21868 0.05094 -0.07744 -0.04136 86 2PX -0.22163 -0.07122 -0.06542 0.17866 -0.09723 87 2PY 0.11417 0.16115 0.17417 -0.23637 -0.00289 88 2PZ 0.05024 -0.20243 0.02545 -0.05906 -0.06323 89 3S 0.27093 -0.95347 0.57505 0.97320 -0.19674 90 3PX 0.17102 0.23227 0.28370 -0.25641 0.19267 91 3PY -0.25443 -0.45409 -0.64298 0.65143 -0.08958 92 3PZ -0.39497 0.45551 -0.66261 -0.05408 0.20485 93 4XX 0.02256 0.02450 0.00099 -0.04550 0.00855 94 4YY -0.01613 -0.00377 0.02837 0.01696 -0.00639 95 4ZZ -0.00170 -0.02144 -0.02644 0.02665 -0.00918 96 4XY -0.00058 0.02102 0.00255 -0.02249 0.01100 97 4XZ -0.00214 0.00217 -0.01637 0.00746 0.01045 98 4YZ -0.05004 0.05565 -0.00008 -0.02726 0.02495 99 11 C 1S -0.01224 -0.02004 0.02024 0.01429 0.00356 100 2S 0.02246 0.21863 -0.05085 -0.07749 -0.04130 101 2PX -0.22090 -0.07074 0.06561 0.17902 -0.09721 102 2PY -0.11372 -0.16055 0.17430 0.23571 0.00323 103 2PZ 0.05001 -0.20224 -0.02564 -0.05886 -0.06315 104 3S 0.27044 -0.95291 -0.57490 0.97554 -0.19725 105 3PX 0.16961 0.23138 -0.28382 -0.25781 0.19287 106 3PY 0.25434 0.45427 -0.64347 -0.64896 0.08854 107 3PZ -0.39314 0.45542 0.66307 -0.05610 0.20495 108 4XX 0.02258 0.02450 -0.00100 -0.04548 0.00854 109 4YY -0.01618 -0.00382 -0.02833 0.01703 -0.00642 110 4ZZ -0.00172 -0.02143 0.02639 0.02659 -0.00914 111 4XY 0.00058 -0.02102 0.00260 0.02250 -0.01100 112 4XZ -0.00213 0.00216 0.01636 0.00746 0.01045 113 4YZ 0.05010 -0.05560 -0.00007 0.02726 -0.02494 114 12 C 1S 0.01330 0.00255 -0.01210 -0.01069 -0.00456 115 2S 0.02125 0.13467 0.15487 0.27172 -0.12668 116 2PX 0.05379 0.03419 -0.33998 -0.02893 0.08309 117 2PY 0.28854 0.10246 0.08665 0.12314 -0.03056 118 2PZ -0.05057 -0.55717 0.16209 0.18832 -0.06251 119 3S -0.25750 0.13562 -0.58167 -0.73660 0.49372 120 3PX -0.13849 0.12751 1.21140 0.01521 -0.14546 121 3PY -1.04203 0.01043 -0.02298 -0.13600 0.10997 122 3PZ -0.15722 1.26048 0.06891 -0.78497 0.23199 123 4XX 0.01097 -0.03175 -0.02418 -0.00880 0.00130 124 4YY -0.03194 0.02716 0.03336 0.01841 -0.01714 125 4ZZ 0.01943 0.03467 -0.01514 -0.00201 0.00396 126 4XY 0.00142 0.00032 0.01275 -0.00437 0.00287 127 4XZ 0.00292 0.00950 -0.01782 0.00128 -0.00678 128 4YZ 0.00555 0.04398 0.00465 -0.01690 0.00794 129 13 C 1S -0.00491 0.02120 0.00063 0.00547 -0.00248 130 2S 0.06889 0.08077 0.01314 0.05601 0.04195 131 2PX -0.04977 -0.18905 0.01366 -0.01729 0.02767 132 2PY -0.14828 0.13661 0.22721 -0.00296 -0.03276 133 2PZ -0.05479 -0.02899 -0.38734 -0.06978 -0.03279 134 3S -0.26739 0.14653 -0.07898 -0.35902 -0.14348 135 3PX 0.21950 0.65330 0.22947 -0.01028 -0.03123 136 3PY 0.45895 -0.15133 -1.04897 0.17420 0.05956 137 3PZ 0.30511 0.14093 1.30872 0.19107 -0.01592 138 4XX 0.00635 0.02779 0.04701 0.02604 0.00366 139 4YY -0.01688 0.00219 -0.01877 -0.00962 0.00596 140 4ZZ 0.01474 0.00977 -0.02142 -0.00795 -0.00605 141 4XY -0.04704 0.00065 0.00240 -0.00568 0.01018 142 4XZ -0.01870 0.00573 0.01296 -0.00607 -0.01202 143 4YZ -0.02502 -0.04248 -0.01032 -0.00553 -0.01619 144 14 C 1S -0.00491 0.02120 -0.00060 0.00547 -0.00248 145 2S 0.06882 0.08088 -0.01305 0.05606 0.04200 146 2PX -0.05032 -0.18934 -0.01367 -0.01752 0.02768 147 2PY 0.14832 -0.13640 0.22708 0.00287 0.03273 148 2PZ -0.05483 -0.02910 0.38744 -0.06983 -0.03288 149 3S -0.26740 0.14567 0.07846 -0.35999 -0.14343 150 3PX 0.22144 0.65400 -0.22976 -0.00963 -0.03125 151 3PY -0.45982 0.15003 -1.04878 -0.17354 -0.05948 152 3PZ 0.30564 0.14104 -1.30898 0.19099 -0.01550 153 4XX 0.00635 0.02776 -0.04699 0.02612 0.00361 154 4YY -0.01691 0.00220 0.01876 -0.00964 0.00597 155 4ZZ 0.01476 0.00979 0.02144 -0.00803 -0.00599 156 4XY 0.04703 -0.00066 0.00247 0.00566 -0.01016 157 4XZ -0.01873 0.00568 -0.01296 -0.00612 -0.01201 158 4YZ 0.02500 0.04246 -0.01036 0.00553 0.01620 159 15 C 1S 0.01330 0.00256 0.01208 -0.01071 -0.00455 160 2S 0.02110 0.13439 -0.15443 0.27165 -0.12667 161 2PX 0.05458 0.03473 0.34005 -0.02901 0.08310 162 2PY -0.28899 -0.10259 0.08668 -0.12311 0.03060 163 2PZ -0.05118 -0.55764 -0.16226 0.18864 -0.06276 164 3S -0.25866 0.13640 0.58082 -0.73544 0.49355 165 3PX -0.13976 0.12621 -1.21191 0.01530 -0.14533 166 3PY 1.04336 -0.01068 -0.02344 0.13491 -0.10992 167 3PZ -0.15687 1.26029 -0.06863 -0.78507 0.23241 168 4XX 0.01092 -0.03181 0.02417 -0.00887 0.00133 169 4YY -0.03189 0.02720 -0.03337 0.01847 -0.01716 170 4ZZ 0.01937 0.03466 0.01521 -0.00202 0.00396 171 4XY -0.00150 -0.00036 0.01275 0.00432 -0.00287 172 4XZ 0.00287 0.00948 0.01781 0.00126 -0.00678 173 4YZ -0.00556 -0.04403 0.00464 0.01691 -0.00798 174 16 H 1S -0.15949 -0.03591 -0.01151 0.02833 0.08463 175 2S 0.32048 -0.11225 0.43475 -0.21059 -0.17846 176 17 H 1S -0.15980 -0.03617 0.01129 0.02823 0.08459 177 2S 0.32033 -0.11189 -0.43502 -0.20896 -0.17876 178 18 H 1S -0.03189 0.13855 0.02173 0.04557 -0.05990 179 2S -0.43259 -0.05327 -0.10111 0.00537 0.03189 180 19 H 1S 0.01803 0.08861 -0.17656 -0.00363 -0.05371 181 2S 0.26080 0.15170 0.54931 0.21721 0.07953 182 20 H 1S 0.01840 0.08896 0.17688 -0.00383 -0.05357 183 2S 0.26105 0.15205 -0.54950 0.21731 0.07963 184 21 H 1S -0.03153 0.13901 -0.02181 0.04561 -0.05988 185 2S -0.43314 -0.05334 0.10180 0.00564 0.03196 186 22 H 1S -0.05677 0.24708 -0.19031 0.11720 0.02688 187 2S 0.20411 0.20508 0.36174 -0.02032 -0.04375 188 23 H 1S -0.05682 0.24708 0.19039 0.11691 0.02704 189 2S 0.20331 0.20457 -0.36147 -0.02031 -0.04386 91 92 93 94 95 V V V V V Eigenvalues -- 0.83567 0.84780 0.84911 0.85910 0.86660 1 1 C 1S 0.00003 -0.02401 -0.00019 0.02832 -0.00004 2 2S -0.00019 0.31806 0.00283 -0.59394 0.00082 3 2PX -0.00020 0.19473 0.00166 -0.21486 0.00031 4 2PY 0.00071 0.00003 -0.00219 0.00001 -0.00930 5 2PZ 0.00013 -0.19850 -0.00207 -0.11750 0.00007 6 3S 0.00046 -0.61879 -0.00563 1.22436 -0.00166 7 3PX 0.00026 -0.53411 -0.00464 0.49912 -0.00077 8 3PY 0.00705 0.00100 -0.09530 0.00012 0.00543 9 3PZ -0.00015 0.28916 0.00334 0.49515 -0.00059 10 4XX 0.00004 -0.06547 -0.00055 0.07534 -0.00011 11 4YY -0.00002 0.06319 0.00051 -0.11122 0.00015 12 4ZZ 0.00000 0.01434 0.00016 -0.00163 0.00002 13 4XY -0.00333 0.00010 -0.01040 0.00001 -0.00183 14 4XZ -0.00006 0.04596 0.00041 -0.02610 0.00006 15 4YZ 0.00987 -0.00007 0.00670 0.00000 0.00533 16 2 C 1S 0.01138 0.01851 -0.01106 -0.00748 -0.00191 17 2S -0.20679 -0.10794 0.01662 -0.18018 -0.03689 18 2PX -0.03445 0.28151 0.01890 -0.14901 -0.06411 19 2PY -0.07538 -0.18064 0.09609 0.06813 0.29325 20 2PZ 0.43096 0.18823 -0.20800 -0.07045 -0.13758 21 3S -0.14375 0.27258 0.03232 0.22219 0.57081 22 3PX -0.25663 -0.44134 0.06512 0.38541 0.27707 23 3PY 0.86397 0.37066 -0.06099 -0.12821 -0.85338 24 3PZ -1.63407 -0.45961 0.71614 0.25753 0.42854 25 4XX -0.00625 -0.00640 0.03307 0.03802 0.01767 26 4YY -0.02539 0.00686 0.00862 -0.02730 0.03881 27 4ZZ -0.02271 -0.01000 -0.03392 -0.01445 -0.03352 28 4XY -0.00158 -0.00526 0.01215 -0.00312 0.01091 29 4XZ -0.01044 0.01910 -0.00445 -0.00248 -0.01684 30 4YZ -0.00328 -0.01474 0.00883 -0.03408 0.01825 31 3 C 1S -0.01142 0.01827 0.01141 -0.00751 0.00195 32 2S 0.20722 -0.10745 -0.01935 -0.17995 0.03736 33 2PX 0.03402 0.28195 -0.01343 -0.14882 0.06481 34 2PY -0.07568 0.17827 0.09960 -0.06768 0.29343 35 2PZ -0.43106 0.18312 0.21140 -0.07065 0.13770 36 3S 0.14262 0.27407 -0.02588 0.22053 -0.57167 37 3PX 0.25741 -0.43946 -0.07320 0.38479 -0.27842 38 3PY 0.86455 -0.36750 -0.06850 0.12615 -0.85365 39 3PZ 1.63460 -0.44173 -0.72429 0.25831 -0.42936 40 4XX 0.00628 -0.00569 -0.03308 0.03807 -0.01771 41 4YY 0.02539 0.00709 -0.00852 -0.02739 -0.03874 42 4ZZ 0.02272 -0.01069 0.03360 -0.01445 0.03353 43 4XY -0.00163 0.00499 0.01224 0.00312 0.01097 44 4XZ 0.01037 0.01900 0.00474 -0.00246 0.01686 45 4YZ -0.00338 0.01455 0.00919 0.03410 0.01813 46 4 H 1S 0.00001 -0.00260 0.00028 0.18070 -0.00013 47 2S 0.00003 -0.02243 -0.00084 -0.76071 0.00088 48 5 H 1S 0.01613 0.10031 -0.22735 0.00740 -0.23065 49 2S -1.13588 -0.49132 0.51711 0.13172 0.63597 50 6 H 1S -0.01658 0.09543 0.22908 0.00730 0.23065 51 2S 1.13728 -0.47839 -0.52628 0.13168 -0.63631 52 7 H 1S 0.00048 -0.41043 -0.00343 0.47307 -0.00072 53 2S -0.00070 0.92153 0.00833 -0.78748 0.00126 54 8 O 1S 0.00563 -0.00130 -0.00256 0.00108 0.00060 55 2S 0.05977 -0.08421 0.03872 0.04933 -0.06797 56 2PX 0.03284 -0.06171 0.01955 0.04910 0.04429 57 2PY -0.00380 0.03398 -0.04162 -0.02107 0.01549 58 2PZ -0.10972 0.02562 -0.01444 0.00324 -0.06115 59 3S -0.44853 0.32498 0.10937 -0.32703 0.21350 60 3PX 0.13615 0.03599 -0.13931 0.02739 -0.06202 61 3PY -0.10144 0.06127 0.04584 -0.04632 0.03207 62 3PZ 0.04463 -0.06576 -0.00050 -0.00512 0.05708 63 4XX 0.01363 0.00634 0.03789 -0.04705 -0.01160 64 4YY 0.01391 -0.03663 0.01511 0.05674 0.00081 65 4ZZ 0.01925 -0.04020 -0.01302 0.02823 -0.03904 66 4XY 0.01597 0.01942 -0.01311 -0.03675 -0.01756 67 4XZ -0.00865 0.01963 -0.00025 -0.02896 -0.01094 68 4YZ -0.00540 -0.02695 -0.01200 0.00715 -0.01498 69 9 O 1S -0.00562 -0.00136 0.00253 0.00107 -0.00061 70 2S -0.05957 -0.08355 -0.03997 0.04959 0.06777 71 2PX -0.03262 -0.06126 -0.02058 0.04905 -0.04440 72 2PY -0.00392 -0.03316 -0.04204 0.02121 0.01543 73 2PZ 0.10967 0.02542 0.01523 0.00328 0.06119 74 3S 0.44791 0.32814 -0.10386 -0.32740 -0.21233 75 3PX -0.13637 0.03276 0.14008 0.02714 0.06187 76 3PY -0.10112 -0.06236 0.04426 0.04635 0.03197 77 3PZ -0.04454 -0.06583 -0.00101 -0.00513 -0.05717 78 4XX -0.01360 0.00709 -0.03781 -0.04693 0.01170 79 4YY -0.01387 -0.03635 -0.01558 0.05676 -0.00097 80 4ZZ -0.01915 -0.04053 0.01240 0.02830 0.03892 81 4XY 0.01596 -0.01911 -0.01344 0.03675 -0.01765 82 4XZ 0.00867 0.01961 0.00061 -0.02893 0.01102 83 4YZ -0.00543 0.02719 -0.01152 -0.00715 -0.01493 84 10 C 1S -0.01248 -0.01460 0.01489 0.00227 -0.02008 85 2S 0.25406 0.11374 0.04281 0.05304 0.19896 86 2PX -0.03044 0.03141 -0.33314 -0.01651 0.18881 87 2PY -0.35223 0.15593 -0.43283 -0.10149 0.09685 88 2PZ 0.04048 0.09204 -0.27499 -0.19258 0.45543 89 3S -1.50934 -0.56143 -1.45638 0.40733 0.16773 90 3PX 0.19939 -0.12759 1.39256 0.03223 -0.57319 91 3PY 0.79554 -0.35031 1.94661 0.34218 -0.59480 92 3PZ 0.27032 -0.13932 1.49185 0.24765 -1.43832 93 4XX 0.01685 0.01185 0.01010 -0.03507 0.01873 94 4YY -0.04398 0.00473 -0.06324 0.01882 0.03641 95 4ZZ 0.02809 -0.01568 0.01922 0.01804 -0.00625 96 4XY -0.00166 0.00071 -0.00847 -0.02052 -0.01831 97 4XZ 0.02265 -0.01507 0.00467 -0.01956 -0.03007 98 4YZ 0.00645 -0.00045 -0.00571 0.00649 -0.04852 99 11 C 1S 0.01251 -0.01429 -0.01519 0.00235 0.02008 100 2S -0.25397 0.11445 -0.04023 0.05297 -0.19906 101 2PX 0.03008 0.02451 0.33332 -0.01785 -0.18884 102 2PY -0.35208 -0.14775 -0.43597 0.10295 0.09671 103 2PZ -0.04087 0.08638 0.27639 -0.19452 -0.45515 104 3S 1.50806 -0.58998 1.44495 0.40151 -0.16936 105 3PX -0.19844 -0.09874 -1.39385 0.03757 0.57296 106 3PY 0.79566 0.31232 1.95326 -0.34899 -0.59416 107 3PZ -0.26882 -0.10853 -1.49349 0.25607 1.43836 108 4XX -0.01689 0.01205 -0.00992 -0.03506 -0.01870 109 4YY 0.04400 0.00353 0.06340 0.01856 -0.03643 110 4ZZ -0.02807 -0.01537 -0.01952 0.01809 0.00623 111 4XY -0.00170 -0.00052 -0.00837 0.02052 -0.01839 112 4XZ -0.02263 -0.01508 -0.00510 -0.01949 0.03006 113 4YZ 0.00633 0.00061 -0.00572 -0.00658 -0.04858 114 12 C 1S 0.01293 0.01200 0.00783 0.00059 0.02485 115 2S -0.06660 -0.00594 0.06934 0.08962 -0.23069 116 2PX 0.13293 -0.14198 -0.25193 -0.02711 -0.02292 117 2PY -0.00031 -0.17356 0.23936 0.04569 0.23515 118 2PZ 0.00473 -0.02183 -0.16235 0.01891 -0.12390 119 3S 0.32256 -0.19297 -1.44749 -0.05730 0.78219 120 3PX -0.48983 0.30693 1.40016 -0.19709 0.30508 121 3PY -0.28746 0.29191 -1.22140 0.00120 -0.25848 122 3PZ -0.74736 0.38536 0.49077 -0.32934 0.36155 123 4XX 0.03970 0.01093 0.01089 0.01112 -0.05055 124 4YY -0.04021 0.00997 0.00037 -0.00263 0.08250 125 4ZZ 0.01087 -0.00388 -0.03244 0.00406 -0.03981 126 4XY -0.00200 -0.00923 -0.03204 0.01349 -0.00920 127 4XZ 0.03138 -0.00022 -0.00021 0.00555 -0.00509 128 4YZ -0.00528 0.00705 0.00134 0.00993 0.04977 129 13 C 1S -0.00709 -0.00218 0.00894 0.01125 -0.00080 130 2S 0.15901 -0.23569 -0.11253 0.18660 -0.05368 131 2PX 0.38900 -0.16729 -0.00572 -0.39051 0.18637 132 2PY -0.22270 0.09616 0.18117 -0.04228 0.14444 133 2PZ -0.24042 0.31225 -0.14926 0.28354 -0.18835 134 3S -0.14492 0.87741 0.88140 -0.75988 0.07492 135 3PX -1.39313 0.17698 0.25865 0.62059 -0.42788 136 3PY 1.09197 -0.42804 -0.93450 0.32877 -0.51588 137 3PZ 0.41618 -0.46889 1.14400 -0.36968 0.85195 138 4XX -0.01278 -0.06124 -0.03359 -0.02716 0.00380 139 4YY 0.02651 -0.00692 -0.02140 0.00211 -0.01358 140 4ZZ 0.00694 0.03876 0.06787 0.05604 0.00071 141 4XY 0.00454 -0.04174 -0.00500 -0.07052 0.01469 142 4XZ 0.00587 0.02768 0.04361 -0.02894 0.00057 143 4YZ -0.00810 0.08272 0.00704 0.03943 0.00628 144 14 C 1S 0.00708 -0.00199 -0.00894 0.01128 0.00077 145 2S -0.15851 -0.23835 0.10803 0.18631 0.05327 146 2PX -0.38871 -0.16749 0.00116 -0.39071 -0.18566 147 2PY -0.22256 -0.10033 0.17925 0.04217 0.14428 148 2PZ 0.24007 0.30902 0.15652 0.28362 0.18807 149 3S 0.14382 0.89641 -0.86504 -0.75718 -0.07268 150 3PX 1.39287 0.18346 -0.25357 0.62181 0.42646 151 3PY 1.09162 0.44902 -0.92607 -0.32773 -0.51457 152 3PZ -0.41593 -0.44393 -1.15459 -0.36836 -0.85168 153 4XX 0.01279 -0.06185 0.03222 -0.02723 -0.00380 154 4YY -0.02644 -0.00740 0.02124 0.00206 0.01362 155 4ZZ -0.00697 0.04009 -0.06686 0.05621 -0.00080 156 4XY 0.00448 0.04182 -0.00392 0.07054 0.01461 157 4XZ -0.00591 0.02861 -0.04315 -0.02880 -0.00047 158 4YZ -0.00802 -0.08289 0.00518 -0.03947 0.00630 159 15 C 1S -0.01296 0.01216 -0.00756 0.00058 -0.02484 160 2S 0.06630 -0.00448 -0.06932 0.09003 0.23052 161 2PX -0.13245 -0.14729 0.24880 -0.02776 0.02283 162 2PY -0.00011 0.16817 0.24302 -0.04621 0.23555 163 2PZ -0.00509 -0.02510 0.16183 0.01893 0.12385 164 3S -0.32026 -0.22423 1.44299 -0.06331 -0.78205 165 3PX 0.48951 0.33709 -1.39472 -0.19395 -0.30414 166 3PY -0.28893 -0.26568 -1.22722 0.00301 -0.25934 167 3PZ 0.74847 0.39588 -0.48301 -0.32955 -0.36011 168 4XX -0.03973 0.01101 -0.01063 0.01123 0.05056 169 4YY 0.04018 0.01011 -0.00016 -0.00275 -0.08247 170 4ZZ -0.01085 -0.00463 0.03239 0.00400 0.03979 171 4XY -0.00201 0.00993 -0.03189 -0.01340 -0.00926 172 4XZ -0.03136 -0.00030 0.00021 0.00552 0.00512 173 4YZ -0.00530 -0.00709 0.00117 -0.00979 0.04977 174 16 H 1S -0.00712 -0.08745 0.17883 0.01158 -0.32292 175 2S -0.22471 0.34654 -1.41971 -0.26453 1.28238 176 17 H 1S 0.00758 -0.08400 -0.18084 0.01281 0.32310 177 2S 0.22357 0.31812 1.42607 -0.27165 -1.28219 178 18 H 1S -0.00287 -0.01866 0.15585 0.01226 0.28007 179 2S -0.03418 0.19199 -0.62514 0.04690 -0.68923 180 19 H 1S -0.09512 0.28284 0.15963 0.37624 0.01466 181 2S 0.65401 -0.85470 0.06298 -0.43647 0.42620 182 20 H 1S 0.09478 0.28609 -0.15244 0.37664 -0.01526 183 2S -0.65317 -0.85316 -0.08210 -0.43706 -0.42591 184 21 H 1S 0.00279 -0.01523 -0.15624 0.01239 -0.28013 185 2S 0.03465 0.17789 0.62941 0.04559 0.68977 186 22 H 1S 0.05989 -0.34860 0.12061 -0.17169 -0.06941 187 2S 0.48202 0.33187 0.11229 0.85506 0.56074 188 23 H 1S -0.05975 -0.34628 -0.12830 -0.17136 0.06925 189 2S -0.48233 0.33435 -0.10293 0.85447 -0.56201 96 97 98 99 100 V V V V V Eigenvalues -- 0.88228 0.88805 0.89108 0.89724 0.90402 1 1 C 1S 0.01452 -0.00002 0.00002 -0.00423 0.01180 2 2S -0.11929 -0.00034 0.00142 -0.79066 -0.10135 3 2PX -0.00878 -0.00012 0.00047 -0.27485 -0.06500 4 2PY 0.00003 0.00345 0.00626 -0.00003 -0.00001 5 2PZ -0.20247 0.00009 0.00014 -0.15277 -0.02872 6 3S 0.14679 0.00100 -0.00379 2.08066 0.35970 7 3PX 0.20312 -0.00016 -0.00022 0.22255 -0.15387 8 3PY 0.00002 0.00895 -0.06149 -0.00011 -0.00003 9 3PZ 0.74293 -0.00067 0.00027 0.09567 -0.05882 10 4XX 0.05553 -0.00006 0.00007 -0.02243 -0.01673 11 4YY -0.05495 0.00004 0.00004 -0.03570 0.01914 12 4ZZ -0.00946 0.00000 -0.00001 0.00223 0.02528 13 4XY -0.00002 -0.01253 -0.00059 0.00002 0.00003 14 4XZ 0.00039 0.00000 -0.00003 0.01679 -0.01504 15 4YZ 0.00001 -0.00490 -0.00417 0.00000 0.00001 16 2 C 1S -0.00485 0.00328 -0.00752 0.00906 -0.00627 17 2S -0.39766 0.14933 -0.03091 -0.21433 0.36031 18 2PX -0.15049 0.05299 -0.00074 0.14318 -0.00972 19 2PY -0.14634 0.11976 0.09823 -0.13274 0.16708 20 2PZ 0.23076 -0.23767 -0.21058 0.18752 -0.25255 21 3S 0.96453 -0.20264 0.52357 0.50029 -0.83107 22 3PX 0.19041 0.11907 0.26854 -0.34743 0.10337 23 3PY 0.39936 -0.54112 -0.67993 0.25303 -0.45268 24 3PZ -0.43098 0.83613 0.78794 -0.44260 0.58978 25 4XX -0.03899 0.01944 0.02126 -0.02172 0.02826 26 4YY -0.01883 0.02142 0.02192 -0.01302 0.01990 27 4ZZ -0.00333 0.00289 -0.02040 0.01890 0.00550 28 4XY -0.02735 0.00251 0.00124 -0.04091 0.04948 29 4XZ -0.00385 0.00823 -0.00990 0.05599 -0.00391 30 4YZ -0.05375 0.00736 0.01587 -0.01920 0.05181 31 3 C 1S -0.00488 -0.00324 0.00748 0.00912 -0.00627 32 2S -0.39793 -0.14889 0.03122 -0.21408 0.36074 33 2PX -0.15050 -0.05240 0.00003 0.14327 -0.00973 34 2PY 0.14645 0.11968 0.09803 0.13280 -0.16712 35 2PZ 0.23071 0.23725 0.21013 0.18820 -0.25279 36 3S 0.96545 0.20154 -0.52393 0.49811 -0.83190 37 3PX 0.19013 -0.11999 -0.26706 -0.34822 0.10360 38 3PY -0.39937 -0.54069 -0.67978 -0.25456 0.45309 39 3PZ -0.43078 -0.83558 -0.78696 -0.44527 0.59055 40 4XX -0.03902 -0.01941 -0.02125 -0.02177 0.02828 41 4YY -0.01887 -0.02140 -0.02185 -0.01306 0.01994 42 4ZZ -0.00333 -0.00284 0.02028 0.01897 0.00552 43 4XY 0.02736 0.00249 0.00113 0.04091 -0.04948 44 4XZ -0.00388 -0.00812 0.00969 0.05604 -0.00390 45 4YZ 0.05373 0.00732 0.01586 0.01926 -0.05181 46 4 H 1S 0.02023 0.00013 -0.00035 0.23786 0.18554 47 2S -0.53088 0.00009 0.00110 -0.79986 -0.16558 48 5 H 1S 0.14622 -0.06539 -0.15944 0.16311 -0.22174 49 2S -0.76353 0.78382 0.70074 -0.67890 0.92327 50 6 H 1S 0.14613 0.06547 0.15892 0.16376 -0.22181 51 2S -0.76368 -0.78334 -0.69943 -0.68096 0.92412 52 7 H 1S 0.20530 -0.00011 -0.00018 0.16754 0.05319 53 2S -0.04074 -0.00029 0.00118 -0.66448 -0.06472 54 8 O 1S -0.00655 -0.00312 -0.00205 -0.00257 0.00885 55 2S 0.06950 0.01666 0.01159 -0.22841 -0.02602 56 2PX 0.09028 -0.06268 -0.00435 0.03057 -0.07700 57 2PY -0.07781 -0.04256 -0.00157 0.20603 0.15530 58 2PZ -0.05060 0.08818 0.02003 -0.10010 0.08494 59 3S -0.08847 0.10461 0.19000 0.28799 -0.15947 60 3PX -0.06655 0.00278 -0.08732 -0.16571 0.13363 61 3PY 0.21623 0.10989 0.05490 -0.26982 -0.34755 62 3PZ 0.04549 -0.05059 -0.02667 0.06656 -0.12720 63 4XX -0.00979 0.00642 0.01100 -0.07679 -0.00307 64 4YY 0.06128 0.00874 0.01563 -0.06120 -0.03340 65 4ZZ 0.00611 0.00316 -0.01242 -0.09618 0.00745 66 4XY -0.01299 -0.01410 -0.02003 -0.03746 0.00437 67 4XZ -0.02070 -0.00265 0.01089 -0.01818 0.00750 68 4YZ 0.00497 0.00703 -0.00343 -0.03303 0.01023 69 9 O 1S -0.00655 0.00313 0.00205 -0.00256 0.00884 70 2S 0.06955 -0.01720 -0.01060 -0.22844 -0.02596 71 2PX 0.09029 0.06251 0.00435 0.03045 -0.07708 72 2PY 0.07777 -0.04305 -0.00071 -0.20599 -0.15518 73 2PZ -0.05063 -0.08822 -0.01959 -0.10002 0.08497 74 3S -0.08856 -0.10398 -0.19122 0.28723 -0.15944 75 3PX -0.06665 -0.00270 0.08784 -0.16517 0.13371 76 3PY -0.21610 0.11072 0.05351 0.26984 0.34730 77 3PZ 0.04552 0.05053 0.02636 0.06652 -0.12711 78 4XX -0.00978 -0.00653 -0.01071 -0.07682 -0.00305 79 4YY 0.06130 -0.00896 -0.01530 -0.06126 -0.03339 80 4ZZ 0.00612 -0.00334 0.01280 -0.09612 0.00748 81 4XY 0.01301 -0.01408 -0.02016 0.03741 -0.00437 82 4XZ -0.02065 0.00265 -0.01085 -0.01823 0.00750 83 4YZ -0.00496 0.00706 -0.00358 0.03299 -0.01025 84 10 C 1S -0.02136 0.00683 0.00464 0.00553 -0.00766 85 2S 0.01102 -0.10159 -0.14379 -0.01992 0.32308 86 2PX 0.21902 -0.07779 0.06373 0.00462 0.19876 87 2PY 0.12696 0.24811 -0.09354 0.08469 0.20384 88 2PZ 0.26849 -0.38535 0.18940 -0.05442 0.36330 89 3S 0.25042 -0.06407 1.07567 -0.75824 -0.90129 90 3PX -0.39060 0.32345 -0.35871 -0.05544 -0.50407 91 3PY -0.19560 -1.47934 0.49022 -0.66592 -0.63376 92 3PZ -0.87483 2.04330 -1.23669 0.09593 -0.88126 93 4XX 0.02897 -0.02092 -0.01248 -0.00045 0.02034 94 4YY -0.01099 0.02737 -0.01761 -0.03673 0.00915 95 4ZZ -0.02061 -0.03474 0.04449 0.02704 0.02655 96 4XY -0.03161 0.00493 -0.00563 0.06950 -0.01829 97 4XZ 0.00052 -0.02679 0.00983 0.03463 -0.04275 98 4YZ -0.07046 0.02103 0.00329 0.04741 -0.04599 99 11 C 1S -0.02135 -0.00678 -0.00469 0.00552 -0.00765 100 2S 0.01071 0.10184 0.14377 -0.01947 0.32306 101 2PX 0.21909 0.07769 -0.06348 0.00448 0.19867 102 2PY -0.12676 0.24801 -0.09344 -0.08554 -0.20400 103 2PZ 0.26922 0.38513 -0.18860 -0.05540 0.36303 104 3S 0.25365 0.06247 -1.07259 -0.76251 -0.90164 105 3PX -0.39147 -0.32419 0.35869 -0.05435 -0.50357 106 3PY 0.19372 -1.47823 0.48778 0.67073 0.63519 107 3PZ -0.87976 -2.04272 1.23492 0.10292 -0.87948 108 4XX 0.02900 0.02085 0.01257 -0.00048 0.02032 109 4YY -0.01107 -0.02740 0.01774 -0.03655 0.00914 110 4ZZ -0.02050 0.03489 -0.04467 0.02683 0.02655 111 4XY 0.03160 0.00475 -0.00532 -0.06954 0.01829 112 4XZ 0.00061 0.02678 -0.00998 0.03453 -0.04273 113 4YZ 0.07047 0.02088 0.00360 -0.04744 0.04599 114 12 C 1S 0.00057 -0.01289 -0.01887 0.01043 0.01556 115 2S -0.13980 -0.06860 0.36482 -0.13124 -0.01525 116 2PX 0.02556 0.20278 0.00447 -0.01545 0.00095 117 2PY 0.21553 0.08413 -0.56260 0.10757 0.24430 118 2PZ 0.08266 0.18600 -0.22034 -0.06133 -0.01836 119 3S -0.18049 -0.84711 -0.34307 0.35906 -0.09805 120 3PX -0.09593 -0.71736 0.49729 0.47124 0.15649 121 3PY -0.76426 -0.45483 1.66309 -0.42093 -0.79083 122 3PZ -0.45524 -1.62288 1.10857 0.85737 0.22188 123 4XX -0.01890 -0.01321 0.02536 0.01862 -0.00329 124 4YY 0.00712 -0.00984 -0.06496 0.00377 0.03560 125 4ZZ -0.03119 -0.01749 0.08001 -0.03192 -0.03977 126 4XY -0.02638 -0.00758 0.02747 -0.00936 -0.00297 127 4XZ -0.02750 -0.03108 0.00577 0.02200 0.03275 128 4YZ -0.01753 -0.05794 0.04524 0.03371 -0.01636 129 13 C 1S 0.00604 0.00288 0.00264 -0.02600 -0.00461 130 2S -0.41371 -0.17239 0.01410 -0.02915 0.19104 131 2PX 0.10142 0.44428 0.05128 0.05732 -0.11038 132 2PY 0.10026 -0.11313 0.07038 -0.01927 -0.00351 133 2PZ 0.13619 -0.23746 -0.33659 -0.04409 0.11747 134 3S 0.72348 0.21467 -0.28307 0.75941 0.05557 135 3PX -0.09570 -1.51512 0.07442 0.08510 0.37080 136 3PY -0.05350 0.90334 -0.73474 -0.30787 -0.07373 137 3PZ -0.25054 0.42229 1.16510 0.19788 -0.21955 138 4XX 0.01087 0.03542 0.01372 -0.03495 -0.01971 139 4YY -0.07129 -0.00125 -0.00127 0.03682 0.03693 140 4ZZ -0.00724 -0.05812 -0.01593 -0.01890 0.02131 141 4XY 0.07041 0.02935 -0.02380 0.00856 0.00996 142 4XZ -0.00604 -0.02377 -0.02684 0.03471 0.04773 143 4YZ 0.00877 0.00297 -0.03629 -0.05592 -0.01266 144 14 C 1S 0.00605 -0.00294 -0.00253 -0.02602 -0.00461 145 2S -0.41344 0.17326 -0.01505 -0.02936 0.19079 146 2PX 0.10037 -0.44475 -0.05100 0.05785 -0.11008 147 2PY -0.10064 -0.11274 0.07004 0.01996 0.00365 148 2PZ 0.13637 0.23760 0.33681 -0.04286 0.11752 149 3S 0.72224 -0.21510 0.28199 0.76054 0.05583 150 3PX -0.09235 1.51637 -0.07578 0.08196 0.36940 151 3PY 0.05666 0.90323 -0.73524 0.30183 0.07244 152 3PZ -0.25057 -0.42217 -1.16636 0.19217 -0.22003 153 4XX 0.01074 -0.03554 -0.01351 -0.03492 -0.01971 154 4YY -0.07127 0.00146 0.00099 0.03684 0.03693 155 4ZZ -0.00711 0.05815 0.01590 -0.01899 0.02127 156 4XY -0.07032 0.02951 -0.02399 -0.00868 -0.00997 157 4XZ -0.00607 0.02390 0.02669 0.03480 0.04770 158 4YZ -0.00873 0.00304 -0.03650 0.05579 0.01264 159 15 C 1S 0.00054 0.01293 0.01882 0.01049 0.01555 160 2S -0.13877 0.06890 -0.36443 -0.13299 -0.01558 161 2PX 0.02508 -0.20304 -0.00453 -0.01485 0.00101 162 2PY -0.21418 0.08437 -0.56207 -0.10980 -0.24432 163 2PZ 0.08214 -0.18597 0.22071 -0.06025 -0.01820 164 3S -0.18038 0.84663 0.34094 0.36101 -0.09813 165 3PX -0.09374 0.71834 -0.49891 0.46658 0.15589 166 3PY 0.75969 -0.45509 1.66178 0.42764 0.79109 167 3PZ -0.45105 1.62437 -1.11238 0.85010 0.22009 168 4XX -0.01880 0.01333 -0.02544 0.01851 -0.00328 169 4YY 0.00699 0.00985 0.06494 0.00397 0.03557 170 4ZZ -0.03102 0.01745 -0.07990 -0.03222 -0.03981 171 4XY 0.02634 -0.00763 0.02749 0.00946 0.00297 172 4XZ -0.02744 0.03118 -0.00590 0.02194 0.03272 173 4YZ 0.01738 -0.05803 0.04542 -0.03347 0.01639 174 16 H 1S -0.26153 0.04401 -0.03391 0.31295 -0.18793 175 2S 0.82975 -0.58335 0.28955 -0.07860 1.15539 176 17 H 1S -0.26156 -0.04313 0.03213 0.31294 -0.18788 177 2S 0.83098 0.58280 -0.28781 -0.07968 1.15487 178 18 H 1S 0.12068 -0.00795 -0.34314 0.05359 0.27982 179 2S -0.58058 -0.18655 1.46356 -0.38588 -0.70923 180 19 H 1S 0.02901 -0.17727 -0.02021 -0.32004 -0.10480 181 2S -0.29046 0.72348 0.69400 0.23395 -0.16466 182 20 H 1S 0.02951 0.17677 0.02121 -0.32045 -0.10478 183 2S -0.29172 -0.72300 -0.69519 0.23207 -0.16452 184 21 H 1S 0.11993 0.00790 0.34286 0.05472 0.27984 185 2S -0.57696 0.18674 -1.46206 -0.39174 -0.70943 186 22 H 1S 0.29710 -0.27542 -0.11252 -0.21183 -0.12912 187 2S -0.47024 1.08855 0.31777 -0.02427 0.39380 188 23 H 1S 0.29761 0.27417 0.11418 -0.21171 -0.12924 189 2S -0.47245 -1.08668 -0.31930 -0.02404 0.39444 101 102 103 104 105 V V V V V Eigenvalues -- 0.91949 0.95054 0.96227 0.97336 0.98563 1 1 C 1S -0.00176 -0.00920 0.00000 0.00000 -0.00001 2 2S -0.63121 -0.22691 -0.00003 -0.00006 -0.00012 3 2PX -0.31113 -0.18008 -0.00006 0.00004 -0.00002 4 2PY 0.00000 -0.00009 0.05360 0.07033 -0.10989 5 2PZ -0.09749 0.10626 0.00002 -0.00005 -0.00003 6 3S 1.69612 0.75670 0.00015 -0.00001 0.00022 7 3PX 0.24946 0.10211 0.00000 -0.00005 0.00001 8 3PY -0.00001 0.00023 -0.19168 -0.09738 0.42768 9 3PZ 0.02739 -0.62127 -0.00022 0.00023 0.00000 10 4XX -0.03712 -0.07253 -0.00003 0.00000 -0.00001 11 4YY -0.04328 0.02743 0.00002 -0.00001 -0.00001 12 4ZZ 0.02587 0.02301 0.00001 0.00000 0.00000 13 4XY 0.00001 0.00004 -0.02465 -0.05419 0.03409 14 4XZ -0.00290 0.00544 0.00000 -0.00002 -0.00001 15 4YZ 0.00000 0.00000 0.00077 -0.03219 -0.04370 16 2 C 1S 0.00373 0.00230 -0.00987 -0.01329 0.00076 17 2S 0.12425 0.24930 -0.19007 0.04725 0.64342 18 2PX 0.09307 0.14987 0.04037 0.05841 -0.02037 19 2PY 0.03909 0.07749 0.07901 -0.05717 -0.05215 20 2PZ 0.04503 -0.06238 -0.08637 -0.00481 -0.26754 21 3S -0.18041 -0.67323 1.06257 -0.19944 -2.50952 22 3PX -0.15092 -0.30251 0.07844 -0.63744 -0.40934 23 3PY -0.08861 -0.29738 -0.66514 0.29459 0.62133 24 3PZ -0.02597 0.14318 0.52806 -0.19325 0.72110 25 4XX 0.02837 0.00516 0.00120 0.01166 0.00748 26 4YY -0.00140 0.00937 0.00904 -0.00977 -0.00056 27 4ZZ 0.00310 0.00929 -0.01371 -0.01905 0.02257 28 4XY 0.02311 -0.01129 0.01147 0.00043 -0.00696 29 4XZ 0.02630 0.01696 0.00275 0.01190 -0.01165 30 4YZ -0.01466 0.07992 0.00320 0.00799 0.01043 31 3 C 1S 0.00373 0.00229 0.00987 0.01327 -0.00075 32 2S 0.12452 0.24893 0.19010 -0.04724 -0.64334 33 2PX 0.09310 0.14984 -0.04017 -0.05854 0.02047 34 2PY -0.03886 -0.07759 0.07901 -0.05726 -0.05215 35 2PZ 0.04496 -0.06224 0.08632 0.00473 0.26743 36 3S -0.18175 -0.67099 -1.06257 0.19959 2.50973 37 3PX -0.15112 -0.30201 -0.07883 0.63750 0.40898 38 3PY 0.08768 0.29834 -0.66510 0.29469 0.62123 39 3PZ -0.02593 0.14338 -0.52810 0.19362 -0.72067 40 4XX 0.02840 0.00514 -0.00120 -0.01166 -0.00749 41 4YY -0.00144 0.00942 -0.00904 0.00976 0.00058 42 4ZZ 0.00312 0.00926 0.01372 0.01905 -0.02256 43 4XY -0.02311 0.01126 0.01148 0.00041 -0.00698 44 4XZ 0.02630 0.01700 -0.00274 -0.01190 0.01168 45 4YZ 0.01466 -0.07990 0.00314 0.00799 0.01049 46 4 H 1S 0.30410 0.15578 0.00009 0.00002 0.00001 47 2S -0.72483 0.04694 0.00003 -0.00015 -0.00004 48 5 H 1S 0.01115 -0.15515 -0.05337 -0.17765 -0.18513 49 2S 0.05125 0.57663 0.43614 -0.10208 0.86962 50 6 H 1S 0.01104 -0.15499 0.05331 0.17755 0.18523 51 2S 0.05123 0.57652 -0.43605 0.10262 -0.86970 52 7 H 1S 0.18795 -0.03754 -0.00002 0.00003 0.00001 53 2S -0.64943 -0.38068 -0.00008 0.00007 -0.00008 54 8 O 1S 0.00305 0.00300 -0.00211 0.00136 -0.00232 55 2S -0.08019 -0.08927 0.10169 0.19504 -0.21917 56 2PX -0.11497 -0.02815 -0.02005 0.04353 0.05868 57 2PY 0.15143 0.10377 -0.08880 -0.23630 0.06521 58 2PZ 0.04842 -0.02454 0.11095 -0.14195 -0.32038 59 3S 0.01623 0.16700 -0.02012 -0.54859 0.29769 60 3PX 0.06891 -0.06692 -0.10268 -0.01602 0.03480 61 3PY -0.27612 -0.22129 0.18414 0.29837 -0.15347 62 3PZ -0.05889 0.03369 -0.15969 0.23855 0.59680 63 4XX -0.03939 0.01359 0.04767 0.07276 -0.10710 64 4YY -0.02903 -0.06248 0.02841 0.02163 -0.07281 65 4ZZ -0.02129 -0.03375 0.02369 0.07961 -0.03737 66 4XY -0.02846 0.00123 -0.01337 0.00088 0.01077 67 4XZ 0.00958 0.01252 0.00892 -0.01053 -0.01988 68 4YZ -0.01982 -0.01950 -0.00567 0.00000 0.00773 69 9 O 1S 0.00305 0.00298 0.00211 -0.00135 0.00233 70 2S -0.08014 -0.08910 -0.10181 -0.19499 0.21926 71 2PX -0.11497 -0.02812 0.01998 -0.04358 -0.05868 72 2PY -0.15142 -0.10353 -0.08891 -0.23631 0.06520 73 2PZ 0.04830 -0.02441 -0.11092 0.14196 0.32034 74 3S 0.01617 0.16708 0.02038 0.54834 -0.29798 75 3PX 0.06890 -0.06715 0.10273 0.01622 -0.03475 76 3PY 0.27615 0.22078 0.18426 0.29837 -0.15340 77 3PZ -0.05870 0.03338 0.15966 -0.23857 -0.59677 78 4XX -0.03937 0.01369 -0.04768 -0.07275 0.10713 79 4YY -0.02906 -0.06246 -0.02846 -0.02160 0.07283 80 4ZZ -0.02127 -0.03369 -0.02374 -0.07958 0.03742 81 4XY 0.02845 -0.00122 -0.01336 0.00088 0.01077 82 4XZ 0.00958 0.01252 -0.00891 0.01053 0.01987 83 4YZ 0.01982 0.01951 -0.00567 0.00000 0.00775 84 10 C 1S -0.00330 -0.00178 -0.00184 -0.00021 0.01006 85 2S 0.29391 -0.23127 -0.13969 0.41415 0.47092 86 2PX -0.03952 -0.13860 0.05338 -0.02762 -0.07728 87 2PY 0.10525 -0.12471 0.19163 0.22536 -0.08736 88 2PZ 0.09004 -0.16187 -0.06451 -0.03412 0.06215 89 3S -0.45266 0.64633 0.56144 -1.29627 -2.00104 90 3PX 0.12665 0.22401 0.10703 0.43642 -0.07665 91 3PY 0.06158 0.26471 -1.00101 -1.98278 0.70185 92 3PZ 0.00023 0.25043 0.60290 1.16840 -0.52224 93 4XX 0.02939 -0.00716 -0.00572 0.01883 0.03156 94 4YY 0.04953 -0.02607 0.02118 0.03618 -0.00085 95 4ZZ -0.03566 0.00571 -0.02245 -0.00813 0.03679 96 4XY -0.03041 -0.01271 -0.01628 -0.00655 0.02413 97 4XZ -0.00679 0.00226 -0.02805 -0.02086 0.02834 98 4YZ -0.04626 0.02892 -0.00576 0.00982 0.03070 99 11 C 1S -0.00330 -0.00178 0.00184 0.00021 -0.01006 100 2S 0.29394 -0.23134 0.13944 -0.41385 -0.47064 101 2PX -0.03959 -0.13839 -0.05338 0.02788 0.07733 102 2PY -0.10508 0.12468 0.19171 0.22521 -0.08743 103 2PZ 0.09016 -0.16171 0.06441 0.03427 -0.06211 104 3S -0.45266 0.64666 -0.56088 1.29525 2.00069 105 3PX 0.12674 0.22366 -0.10739 -0.43752 0.07671 106 3PY -0.06274 -0.26487 -1.00100 -1.98210 0.70181 107 3PZ -0.00077 0.24997 -0.60288 -1.16876 0.52214 108 4XX 0.02942 -0.00716 0.00571 -0.01882 -0.03154 109 4YY 0.04948 -0.02606 -0.02121 -0.03615 0.00087 110 4ZZ -0.03563 0.00570 0.02248 0.00814 -0.03680 111 4XY 0.03042 0.01273 -0.01631 -0.00658 0.02418 112 4XZ -0.00676 0.00222 0.02804 0.02084 -0.02834 113 4YZ 0.04625 -0.02890 -0.00581 0.00982 0.03074 114 12 C 1S -0.00458 -0.00595 0.00522 -0.00838 -0.01181 115 2S 0.31113 -0.30326 0.01768 0.16814 -0.14221 116 2PX 0.04570 0.04971 -0.03408 -0.02379 0.00364 117 2PY -0.38719 0.27629 0.01886 -0.18987 0.04388 118 2PZ -0.07827 -0.00661 0.04965 0.27812 0.21093 119 3S -0.66464 0.84248 -0.48415 -1.70567 0.72705 120 3PX -0.17164 -0.21618 0.16183 -0.24311 -0.21436 121 3PY 0.80557 -0.34750 -0.13493 0.27466 -0.19060 122 3PZ -0.05443 -0.19746 -0.54793 -2.11660 -0.57434 123 4XX -0.00389 -0.03732 0.01880 0.07709 0.00589 124 4YY -0.02874 0.02241 0.00614 -0.01800 -0.05917 125 4ZZ 0.08425 -0.03675 -0.02274 -0.07329 0.02620 126 4XY 0.01544 -0.00402 -0.05137 -0.04805 0.02974 127 4XZ -0.01151 -0.02589 0.02627 -0.02438 0.00073 128 4YZ -0.01145 -0.00130 0.01510 0.02649 -0.02533 129 13 C 1S 0.01139 0.00823 -0.02506 0.00753 -0.00995 130 2S -0.21588 -0.39476 0.70383 -0.17499 0.18463 131 2PX 0.15076 0.30688 -0.19994 0.04010 -0.10952 132 2PY 0.00990 0.19615 -0.21204 -0.01796 -0.17248 133 2PZ -0.17889 0.19537 -0.25213 0.08243 -0.02688 134 3S 0.19553 0.80542 -1.64156 -0.02091 -0.49400 135 3PX -0.39698 -0.58464 0.11362 -0.74161 0.05480 136 3PY -0.03891 -0.16847 0.43282 0.55855 0.90891 137 3PZ 0.22432 -0.32082 0.75656 0.12900 -0.16167 138 4XX 0.03285 0.00025 -0.02850 -0.10918 0.03233 139 4YY -0.04094 -0.07183 0.04724 -0.00717 0.02120 140 4ZZ -0.01778 0.00941 0.04875 0.09482 -0.03784 141 4XY -0.00978 0.00395 -0.01981 -0.01472 -0.00560 142 4XZ -0.02098 -0.03072 0.06508 -0.03672 -0.00145 143 4YZ 0.03209 0.06576 -0.00838 0.02975 -0.01080 144 14 C 1S 0.01139 0.00820 0.02506 -0.00752 0.00997 145 2S -0.21571 -0.39425 -0.70454 0.17455 -0.18414 146 2PX 0.15066 0.30665 0.20031 -0.04001 0.10943 147 2PY -0.00997 -0.19614 -0.21228 -0.01801 -0.17247 148 2PZ -0.17918 0.19519 0.25217 -0.08229 0.02672 149 3S 0.19521 0.80458 1.64306 0.02183 0.49292 150 3PX -0.39640 -0.58435 -0.11424 0.74183 -0.05443 151 3PY 0.03982 0.16843 0.43320 0.55847 0.90865 152 3PZ 0.22569 -0.31998 -0.75652 -0.12934 0.16209 153 4XX 0.03284 0.00015 0.02843 0.10916 -0.03231 154 4YY -0.04093 -0.07177 -0.04732 0.00710 -0.02115 155 4ZZ -0.01775 0.00949 -0.04871 -0.09479 0.03786 156 4XY 0.00979 -0.00395 -0.01985 -0.01480 -0.00558 157 4XZ -0.02101 -0.03069 -0.06516 0.03661 0.00148 158 4YZ -0.03207 -0.06575 -0.00837 0.02978 -0.01079 159 15 C 1S -0.00459 -0.00594 -0.00521 0.00838 0.01182 160 2S 0.31147 -0.30339 -0.01797 -0.16830 0.14247 161 2PX 0.04568 0.04952 0.03403 0.02378 -0.00371 162 2PY 0.38752 -0.27630 0.01867 -0.18990 0.04395 163 2PZ -0.07834 -0.00667 -0.04957 -0.27822 -0.21098 164 3S -0.66523 0.84289 0.48441 1.70590 -0.72762 165 3PX -0.17093 -0.21563 -0.16191 0.24309 0.21435 166 3PY -0.80633 0.34782 -0.13433 0.27488 -0.19080 167 3PZ -0.05345 -0.19711 0.54784 2.11721 0.57422 168 4XX -0.00386 -0.03728 -0.01883 -0.07709 -0.00586 169 4YY -0.02879 0.02238 -0.00610 0.01801 0.05913 170 4ZZ 0.08430 -0.03677 0.02269 0.07326 -0.02615 171 4XY -0.01546 0.00409 -0.05137 -0.04800 0.02978 172 4XZ -0.01148 -0.02586 -0.02628 0.02440 -0.00073 173 4YZ 0.01143 0.00126 0.01509 0.02647 -0.02531 174 16 H 1S -0.28589 0.09436 -0.12557 -0.16349 0.17208 175 2S 0.34945 -0.49442 0.03148 0.39416 0.24630 176 17 H 1S -0.28590 0.09415 0.12572 0.16344 -0.17220 177 2S 0.34953 -0.49404 -0.03181 -0.39349 -0.24589 178 18 H 1S -0.29921 0.18716 0.04287 -0.08069 -0.08787 179 2S 0.93837 -0.59480 -0.14568 0.46000 0.00357 180 19 H 1S 0.10644 0.38359 -0.32152 0.45482 -0.25606 181 2S 0.05651 -0.74696 1.05312 -0.37250 0.51817 182 20 H 1S 0.10649 0.38353 0.32181 -0.45462 0.25606 183 2S 0.05701 -0.74649 -1.05374 0.37192 -0.51765 184 21 H 1S -0.29945 0.18710 -0.04279 0.08067 0.08780 185 2S 0.93930 -0.59504 0.14511 -0.46031 -0.00330 186 22 H 1S 0.15875 0.21061 0.54840 0.14269 0.07321 187 2S -0.47333 -0.66841 -0.93409 -0.00484 -0.35315 188 23 H 1S 0.15881 0.21122 -0.54819 -0.14244 -0.07320 189 2S -0.47347 -0.66947 0.93319 0.00450 0.35348 106 107 108 109 110 V V V V V Eigenvalues -- 1.01136 1.05339 1.07607 1.12043 1.12965 1 1 C 1S -0.00001 -0.00528 0.00002 0.05225 -0.05106 2 2S -0.00011 -0.08715 0.00028 0.81654 -0.78721 3 2PX -0.00006 -0.22098 -0.00022 -0.16843 -0.10856 4 2PY 0.16925 -0.00009 0.12321 0.00005 0.00021 5 2PZ -0.00005 -0.07493 0.00010 0.07350 0.00823 6 3S 0.00012 0.40748 -0.00002 -1.40049 1.65218 7 3PX -0.00005 0.15045 0.00008 0.15947 0.25117 8 3PY -0.56969 0.00036 -0.52723 -0.00013 -0.00005 9 3PZ 0.00016 0.12893 -0.00067 -0.58050 -0.19088 10 4XX -0.00005 -0.08732 -0.00005 0.02792 -0.20955 11 4YY -0.00002 0.02555 0.00015 0.10908 -0.00405 12 4ZZ 0.00003 0.02361 -0.00002 0.02926 0.03392 13 4XY -0.06240 0.00000 0.05654 -0.00013 -0.00014 14 4XZ -0.00007 -0.04289 0.00001 0.07594 -0.09129 15 4YZ 0.02621 0.00008 -0.19707 0.00028 0.00004 16 2 C 1S 0.01205 0.01973 -0.00239 -0.01326 0.01072 17 2S 0.49404 0.16909 -0.42422 0.10487 0.37414 18 2PX -0.01258 0.02762 0.16512 -0.02635 -0.09688 19 2PY 0.02552 -0.15424 0.10204 0.06256 -0.04439 20 2PZ -0.01011 0.23007 -0.07945 0.09302 0.07952 21 3S -0.69172 0.09558 2.26588 -0.03894 -0.17365 22 3PX 0.42221 0.08930 0.12853 0.23958 0.05547 23 3PY -0.10897 0.35225 -1.61196 -0.25715 0.35092 24 3PZ 0.65469 -0.37971 1.17897 0.02960 -0.13933 25 4XX 0.05504 0.03039 -0.06589 -0.09496 0.00112 26 4YY 0.01491 0.03871 0.01316 0.00418 0.05305 27 4ZZ 0.04770 -0.03898 0.05621 0.06788 -0.02846 28 4XY 0.00484 0.04597 -0.03760 0.06915 0.03419 29 4XZ 0.09751 -0.00823 0.02852 0.02212 0.02314 30 4YZ -0.02187 -0.01035 -0.03337 -0.02448 0.07063 31 3 C 1S -0.01204 0.01974 0.00238 -0.01328 0.01071 32 2S -0.49397 0.16892 0.42441 0.10507 0.37594 33 2PX 0.01272 0.02773 -0.16498 -0.02637 -0.09767 34 2PY 0.02554 0.15408 0.10225 -0.06213 0.04533 35 2PZ 0.01017 0.23002 0.07969 0.09269 0.07911 36 3S 0.69202 0.09796 -2.26573 -0.04005 -0.18008 37 3PX -0.42229 0.08976 -0.12871 0.24018 0.05907 38 3PY -0.10904 -0.35027 -1.61214 0.25698 -0.35550 39 3PZ -0.65447 -0.37801 -1.17979 0.03221 -0.13418 40 4XX -0.05499 0.03038 0.06568 -0.09524 0.00091 41 4YY -0.01493 0.03873 -0.01309 0.00415 0.05307 42 4ZZ -0.04767 -0.03889 -0.05616 0.06809 -0.02822 43 4XY 0.00475 -0.04591 -0.03786 -0.06907 -0.03420 44 4XZ -0.09750 -0.00815 -0.02856 0.02215 0.02329 45 4YZ -0.02186 0.01041 -0.03322 0.02462 -0.07036 46 4 H 1S 0.00009 0.09880 0.00016 0.20878 0.00208 47 2S -0.00023 -0.27768 0.00037 0.53684 -0.38062 48 5 H 1S 0.13621 0.12861 0.39405 0.13587 -0.11673 49 2S 0.41736 -0.44729 0.30461 -0.03897 0.04117 50 6 H 1S -0.13614 0.12915 -0.39379 0.13700 -0.11510 51 2S -0.41748 -0.44673 -0.30557 -0.03865 0.04156 52 7 H 1S 0.00009 0.14578 0.00010 0.09492 -0.08849 53 2S -0.00006 -0.23293 -0.00024 0.08006 -0.55414 54 8 O 1S -0.01096 0.00404 0.00323 0.00410 0.00964 55 2S 0.21440 0.13365 0.26011 -0.02676 0.20351 56 2PX 0.08218 -0.13849 0.24263 0.17339 -0.12461 57 2PY -0.31263 0.04474 -0.12039 0.28117 -0.23707 58 2PZ 0.23543 0.04174 -0.32192 -0.12849 -0.05318 59 3S -0.27915 -0.21643 -0.26772 0.14068 -0.58865 60 3PX -0.35572 0.13268 -0.57916 -0.22595 0.11934 61 3PY 0.54152 0.01189 0.33956 -0.45810 0.36326 62 3PZ -0.39157 0.02060 0.40783 0.32133 0.16101 63 4XX 0.10173 0.05187 0.01142 0.00743 0.13838 64 4YY -0.00609 -0.00950 0.06241 0.02030 -0.06386 65 4ZZ 0.09348 0.06520 0.15918 -0.07781 0.11567 66 4XY 0.02735 0.03278 0.01447 0.04608 0.01550 67 4XZ -0.03497 0.03607 0.11673 0.02180 0.01759 68 4YZ 0.01415 -0.00336 0.02746 -0.00959 0.00056 69 9 O 1S 0.01097 0.00403 -0.00323 0.00411 0.00960 70 2S -0.21435 0.13387 -0.26002 -0.02659 0.20292 71 2PX -0.08269 -0.13815 -0.24242 0.17331 -0.12467 72 2PY -0.31265 -0.04448 -0.12088 -0.28156 0.23622 73 2PZ -0.23540 0.04152 0.32219 -0.12925 -0.05339 74 3S 0.27890 -0.21642 0.26771 0.14109 -0.58526 75 3PX 0.35659 0.13182 0.57858 -0.22593 0.11836 76 3PY 0.54146 -0.01258 0.34014 0.45850 -0.36168 77 3PZ 0.39159 0.02077 -0.40808 0.32256 0.16096 78 4XX -0.10171 0.05192 -0.01135 0.00722 0.13804 79 4YY 0.00606 -0.00950 -0.06246 0.02040 -0.06401 80 4ZZ -0.09343 0.06538 -0.15917 -0.07756 0.11555 81 4XY 0.02737 -0.03282 0.01442 -0.04611 -0.01555 82 4XZ 0.03501 0.03614 -0.11669 0.02212 0.01781 83 4YZ 0.01415 0.00330 0.02741 0.00956 -0.00053 84 10 C 1S 0.01225 -0.01783 -0.00090 -0.01792 -0.01858 85 2S 0.25310 -0.47005 -0.26443 -0.57014 -0.57758 86 2PX 0.10718 -0.18213 -0.03441 0.01037 0.01594 87 2PY -0.17238 -0.19588 0.00209 -0.03407 0.08322 88 2PZ 0.16638 0.01380 0.00168 0.08460 0.13572 89 3S -0.94591 1.63454 1.27859 2.12921 1.07748 90 3PX -0.47055 0.43293 -0.22134 -0.13405 -0.18836 91 3PY 1.85593 1.08393 0.14451 0.46769 -0.22670 92 3PZ -1.14221 0.23212 -0.57197 -0.77205 -0.74583 93 4XX -0.01242 0.01703 -0.00576 0.01752 0.06981 94 4YY -0.01802 -0.01084 -0.00351 -0.08743 -0.09297 95 4ZZ 0.06833 -0.06251 0.00045 0.00411 -0.03703 96 4XY 0.00522 -0.08425 -0.00272 0.00987 0.08913 97 4XZ 0.02139 -0.00016 -0.01909 -0.01580 0.02460 98 4YZ 0.00003 -0.00556 -0.00306 -0.06783 -0.03621 99 11 C 1S -0.01224 -0.01782 0.00085 -0.01797 -0.01858 100 2S -0.25283 -0.47064 0.26267 -0.57182 -0.57813 101 2PX -0.10742 -0.18198 0.03416 0.01028 0.01561 102 2PY -0.17225 0.19612 0.00244 0.03409 -0.08309 103 2PZ -0.16654 0.01393 -0.00158 0.08456 0.13561 104 3S 0.94525 1.63701 -1.27217 2.13658 1.08166 105 3PX 0.47159 0.43146 0.22157 -0.13336 -0.18550 106 3PY 1.85563 -1.08671 0.14222 -0.46703 0.22683 107 3PZ 1.14293 0.22918 0.57066 -0.77093 -0.74162 108 4XX 0.01241 0.01709 0.00578 0.01740 0.06956 109 4YY 0.01805 -0.01093 0.00333 -0.08745 -0.09293 110 4ZZ -0.06831 -0.06251 -0.00051 0.00406 -0.03689 111 4XY 0.00525 0.08423 -0.00265 -0.00982 -0.08907 112 4XZ -0.02142 -0.00012 0.01905 -0.01594 0.02433 113 4YZ 0.00000 0.00555 -0.00292 0.06798 0.03645 114 12 C 1S -0.00565 -0.00335 -0.01647 0.00766 0.00630 115 2S -0.48290 -0.25458 -0.05802 0.61665 0.39176 116 2PX -0.11000 -0.03877 0.11561 0.14466 0.00055 117 2PY 0.04380 0.00363 0.04979 -0.02576 -0.04802 118 2PZ -0.08681 0.12314 -0.12807 0.13284 0.02124 119 3S 1.94415 0.17968 0.89380 -2.10483 -1.58213 120 3PX 0.27127 -0.33443 0.09959 -0.46095 0.15523 121 3PY -0.15694 0.67589 0.28416 -0.42176 -0.55433 122 3PZ 1.00293 -0.89648 0.71112 -1.01419 -0.01870 123 4XX 0.01337 -0.09724 -0.04950 0.03126 0.08607 124 4YY -0.08135 0.08022 0.01181 0.03446 -0.00404 125 4ZZ 0.02776 -0.01452 0.01837 -0.01999 -0.03865 126 4XY 0.02206 -0.03291 -0.01678 0.00420 -0.06981 127 4XZ -0.02107 -0.03608 0.00037 0.03617 0.01523 128 4YZ -0.00757 -0.04067 0.00558 0.01062 0.01076 129 13 C 1S -0.00786 0.00178 0.00037 0.00449 -0.00748 130 2S -0.10817 0.30124 -0.00424 0.02671 -0.13435 131 2PX 0.05119 -0.13011 0.00551 -0.11849 -0.08287 132 2PY -0.00832 -0.01769 0.04172 -0.05592 -0.02274 133 2PZ 0.03544 -0.17452 -0.06256 0.13887 0.18873 134 3S 0.59972 -1.23005 -0.09738 -0.30729 0.70892 135 3PX -0.08942 -0.17944 0.07240 0.32802 0.46372 136 3PY 0.06810 0.11304 -0.38056 0.27668 -0.07452 137 3PZ -0.25754 0.08636 0.09174 -0.17425 -0.23289 138 4XX 0.01777 0.03244 0.00951 0.00145 -0.04834 139 4YY -0.00180 0.04879 -0.00452 -0.00924 -0.02338 140 4ZZ -0.03096 -0.04377 -0.01455 0.01690 0.05298 141 4XY 0.00476 0.02492 0.00659 -0.01110 0.03050 142 4XZ -0.00640 0.06075 0.00506 -0.01921 0.02576 143 4YZ -0.01706 0.09321 0.00055 -0.03608 -0.06474 144 14 C 1S 0.00788 0.00179 -0.00038 0.00442 -0.00762 145 2S 0.10870 0.30128 0.00406 0.02598 -0.13609 146 2PX -0.05103 -0.13024 -0.00575 -0.11808 -0.08214 147 2PY -0.00837 0.01760 0.04177 0.05588 0.02273 148 2PZ -0.03559 -0.17454 0.06265 0.13881 0.18863 149 3S -0.60102 -1.22991 0.09733 -0.30509 0.71453 150 3PX 0.08899 -0.17849 -0.07220 0.32598 0.45986 151 3PY 0.06787 -0.11171 -0.38069 -0.27604 0.07654 152 3PZ 0.25782 0.08663 -0.09170 -0.17430 -0.23245 153 4XX -0.01774 0.03251 -0.00945 0.00129 -0.04872 154 4YY 0.00187 0.04882 0.00450 -0.00927 -0.02345 155 4ZZ 0.03094 -0.04387 0.01447 0.01694 0.05316 156 4XY 0.00477 -0.02494 0.00667 0.01107 -0.03060 157 4XZ 0.00640 0.06070 -0.00501 -0.01923 0.02583 158 4YZ -0.01709 -0.09318 0.00048 0.03606 0.06464 159 15 C 1S 0.00565 -0.00338 0.01651 0.00763 0.00632 160 2S 0.48227 -0.25496 0.05917 0.61535 0.38998 161 2PX 0.10995 -0.03875 -0.11559 0.14477 0.00022 162 2PY 0.04342 -0.00383 0.04978 0.02617 0.04939 163 2PZ 0.08674 0.12287 0.12856 0.13247 0.02076 164 3S -1.94183 0.18336 -0.89912 -2.10175 -1.58262 165 3PX -0.27128 -0.33369 -0.10018 -0.45987 0.15800 166 3PY -0.15675 -0.67601 0.28474 0.42046 0.55102 167 3PZ -1.00302 -0.89339 -0.71392 -1.01289 -0.01754 168 4XX -0.01342 -0.09733 0.04942 0.03128 0.08630 169 4YY 0.08133 0.08017 -0.01163 0.03439 -0.00421 170 4ZZ -0.02778 -0.01445 -0.01841 -0.02008 -0.03885 171 4XY 0.02207 0.03292 -0.01677 -0.00416 0.07001 172 4XZ 0.02107 -0.03603 -0.00031 0.03605 0.01485 173 4YZ -0.00758 0.04071 0.00561 -0.01075 -0.01089 174 16 H 1S 0.04799 -0.31571 0.05785 0.01537 0.12102 175 2S 0.16487 -0.57635 -0.00164 -0.07513 0.11775 176 17 H 1S -0.04803 -0.31536 -0.05807 0.01433 0.11917 177 2S -0.16516 -0.57634 0.00071 -0.07615 0.11613 178 18 H 1S -0.12881 0.35151 0.02074 -0.06646 -0.18998 179 2S -0.19473 -0.08063 -0.07422 0.23498 0.12522 180 19 H 1S -0.11746 -0.15196 -0.03953 0.04296 -0.02155 181 2S -0.05224 0.45528 0.05969 -0.12392 -0.38430 182 20 H 1S 0.11746 -0.15203 0.03937 0.04284 -0.02170 183 2S 0.05287 0.45523 -0.05964 -0.12439 -0.38594 184 21 H 1S 0.12917 0.35139 -0.02039 -0.06647 -0.18966 185 2S 0.19387 -0.08105 0.07450 0.23509 0.12685 186 22 H 1S -0.00971 -0.14383 -0.03364 0.06454 0.01611 187 2S 0.17959 0.22777 0.11827 0.28374 0.22088 188 23 H 1S 0.00976 -0.14397 0.03347 0.06504 0.01749 189 2S -0.17969 0.22774 -0.11792 0.28500 0.22322 111 112 113 114 115 V V V V V Eigenvalues -- 1.14031 1.14808 1.19959 1.20299 1.25151 1 1 C 1S -0.00003 0.00540 -0.03742 0.00074 0.03730 2 2S -0.00042 0.08110 -0.59475 0.01176 0.59596 3 2PX -0.00055 -0.04550 0.08251 -0.00168 0.02479 4 2PY -0.08542 0.00009 0.00102 0.05376 0.00013 5 2PZ -0.00002 -0.04794 0.14543 -0.00297 -0.07804 6 3S 0.00101 -0.28497 1.69050 -0.03382 -1.71906 7 3PX 0.00054 0.17404 0.16517 -0.00348 0.00821 8 3PY 0.01226 -0.00031 -0.00637 -0.28598 0.00061 9 3PZ -0.00081 -0.44381 -0.52610 0.01103 0.40216 10 4XX -0.00053 -0.12854 0.07247 -0.00157 0.05282 11 4YY 0.00019 0.02215 -0.06304 0.00132 -0.03790 12 4ZZ 0.00015 0.09979 -0.04297 0.00084 0.04175 13 4XY 0.06627 0.00003 0.00034 0.01344 -0.00002 14 4XZ -0.00027 0.03798 0.13920 -0.00298 0.00386 15 4YZ -0.02372 -0.00011 -0.00004 -0.00198 -0.00021 16 2 C 1S -0.00519 0.01874 0.00868 0.00204 0.01885 17 2S 0.36976 0.18776 0.43037 0.14364 0.48304 18 2PX -0.17559 -0.01015 -0.16735 -0.05664 -0.21614 19 2PY -0.20097 -0.00330 -0.01705 0.12817 0.09740 20 2PZ -0.08586 0.00372 -0.07224 0.13286 -0.01919 21 3S -1.25798 0.01825 -1.10452 0.62875 -0.80730 22 3PX 0.78964 0.43488 -0.21033 0.25807 0.69536 23 3PY 0.93717 0.09606 -0.01484 -0.77943 -0.39882 24 3PZ 1.11284 0.10319 -0.26906 -0.28099 0.27154 25 4XX -0.05012 0.04579 0.02255 0.01316 0.10473 26 4YY 0.00074 0.00138 0.08792 0.00700 0.00865 27 4ZZ 0.06052 0.03089 -0.11388 0.01326 -0.03674 28 4XY -0.00037 -0.06563 -0.11828 -0.01992 0.03166 29 4XZ 0.03235 0.00407 0.05502 0.05058 -0.01880 30 4YZ -0.05433 0.11565 -0.00827 0.02875 -0.08196 31 3 C 1S 0.00517 0.01872 0.00857 -0.00245 0.01888 32 2S -0.36862 0.18755 0.42230 -0.16246 0.48352 33 2PX 0.17543 -0.01030 -0.16442 0.06383 -0.21607 34 2PY -0.20093 0.00337 0.02210 0.12748 -0.09727 35 2PZ 0.08650 0.00382 -0.07771 -0.12973 -0.01912 36 3S 1.25961 0.01851 -1.12461 -0.58074 -0.81142 37 3PX -0.78882 0.43497 -0.22229 -0.25017 0.69422 38 3PY 0.93611 -0.09706 -0.01468 -0.78000 0.39484 39 3PZ -1.11236 0.10232 -0.25908 0.29152 0.27105 40 4XX 0.04975 0.04580 0.02199 -0.01425 0.10501 41 4YY -0.00065 0.00142 0.08756 -0.01071 0.00857 42 4ZZ -0.06023 0.03075 -0.11444 -0.00844 -0.03690 43 4XY -0.00110 0.06558 0.11736 -0.02471 -0.03176 44 4XZ -0.03230 0.00403 0.05266 -0.05282 -0.01878 45 4YZ -0.05450 -0.11570 0.00937 0.02819 0.08205 46 4 H 1S 0.00039 0.20225 -0.14665 0.00290 0.08979 47 2S -0.00016 -0.00208 -0.04638 0.00075 0.07227 48 5 H 1S 0.34209 0.03390 -0.18053 -0.03520 0.08927 49 2S 0.10117 0.12927 0.30184 0.12924 0.52900 50 6 H 1S -0.34201 0.03360 -0.17945 0.04248 0.08891 51 2S -0.10169 0.12872 0.29566 -0.14256 0.52841 52 7 H 1S 0.00018 -0.07463 -0.30364 0.00624 0.18731 53 2S -0.00095 0.00437 -0.38848 0.00782 0.39071 54 8 O 1S -0.00888 0.01451 -0.01745 -0.00118 -0.00473 55 2S -0.11276 0.20094 -0.30436 -0.05371 0.06986 56 2PX -0.03352 0.04195 0.34246 0.14790 -0.16434 57 2PY 0.19426 -0.02498 -0.05092 -0.05665 0.05317 58 2PZ -0.02554 -0.47705 -0.02014 0.03094 -0.05158 59 3S 0.70463 -0.59168 0.72107 -0.04472 0.08918 60 3PX -0.18151 0.04896 -0.88750 -0.25573 0.39588 61 3PY -0.34205 -0.01295 0.08242 0.17168 -0.05066 62 3PZ -0.03537 0.90276 -0.09962 -0.13578 0.15871 63 4XX -0.07074 0.10883 -0.14042 -0.02479 -0.05611 64 4YY -0.02418 0.02565 -0.03951 -0.02635 0.05011 65 4ZZ -0.02258 0.04186 -0.07857 0.02032 0.02723 66 4XY 0.01230 0.05395 -0.00741 0.02319 -0.00492 67 4XZ 0.04931 0.00479 -0.04170 -0.03460 0.03446 68 4YZ -0.01631 -0.09881 -0.05237 0.04001 -0.03915 69 9 O 1S 0.00898 0.01449 -0.01737 0.00191 -0.00470 70 2S 0.11427 0.20057 -0.30189 0.06634 0.07025 71 2PX 0.03267 0.04167 0.33579 -0.16207 -0.16386 72 2PY 0.19461 0.02494 0.04872 -0.05841 -0.05328 73 2PZ 0.02523 -0.47679 -0.02147 -0.02972 -0.05164 74 3S -0.70881 -0.59062 0.72199 0.01437 0.08744 75 3PX 0.18324 0.04949 -0.87507 0.29244 0.39475 76 3PY -0.34239 0.01305 -0.07573 0.17442 0.05143 77 3PZ 0.03675 0.90228 -0.09353 0.13898 0.15860 78 4XX 0.07169 0.10879 -0.13925 0.03078 -0.05575 79 4YY 0.02399 0.02554 -0.03837 0.02786 0.05023 80 4ZZ 0.02314 0.04167 -0.07937 -0.01703 0.02714 81 4XY 0.01213 -0.05387 0.00850 0.02291 0.00478 82 4XZ -0.04910 0.00468 -0.04024 0.03625 0.03429 83 4YZ -0.01646 0.09885 0.05394 0.03767 0.03934 84 10 C 1S -0.00078 0.01030 -0.00775 0.01098 0.00999 85 2S -0.12083 0.38074 0.00157 0.34094 0.07815 86 2PX -0.04017 0.06499 0.01113 -0.12742 -0.09254 87 2PY -0.04160 0.05377 -0.03416 -0.07479 -0.02312 88 2PZ -0.00583 0.00928 -0.02827 -0.15313 -0.07793 89 3S 0.77340 -1.15054 0.18057 0.03832 -0.64859 90 3PX 0.52484 0.06438 0.14615 0.26467 0.17479 91 3PY 0.21002 -0.16253 0.28621 -0.74288 -0.15655 92 3PZ 0.72137 0.39684 0.22911 0.98151 0.52257 93 4XX -0.04339 -0.01567 -0.00134 -0.03692 -0.03395 94 4YY -0.00533 0.04663 0.01653 0.01063 0.04265 95 4ZZ 0.02903 0.01729 -0.03656 0.06308 0.01605 96 4XY -0.02910 -0.05049 -0.00998 0.01479 0.14153 97 4XZ -0.05661 0.00726 0.07799 -0.01086 0.02798 98 4YZ -0.04893 0.05224 -0.01042 -0.03740 -0.00599 99 11 C 1S 0.00066 0.01032 -0.00818 -0.01067 0.00990 100 2S 0.11696 0.38158 -0.01199 -0.34109 0.07588 101 2PX 0.04026 0.06512 0.01668 0.12698 -0.09266 102 2PY -0.04199 -0.05379 0.03092 -0.07625 0.02286 103 2PZ 0.00670 0.00940 -0.02177 0.15432 -0.07777 104 3S -0.76380 -1.15474 0.17609 -0.04431 -0.64413 105 3PX -0.52631 0.06386 0.13284 -0.27112 0.17656 106 3PY 0.21087 0.16160 -0.31615 -0.73014 0.15676 107 3PZ -0.72729 0.39612 0.18540 -0.99155 0.52320 108 4XX 0.04373 -0.01562 0.00031 0.03706 -0.03383 109 4YY 0.00467 0.04662 0.01609 -0.01142 0.04270 110 4ZZ -0.02908 0.01733 -0.03919 -0.06158 0.01567 111 4XY -0.02966 0.05049 0.01053 0.01448 -0.14147 112 4XZ 0.05644 0.00730 0.07855 0.00756 0.02792 113 4YZ -0.04860 -0.05232 0.00868 -0.03774 0.00600 114 12 C 1S 0.00040 -0.03048 0.00114 0.01807 -0.02269 115 2S -0.48141 -0.55060 0.18053 0.14475 -0.44900 116 2PX -0.09368 0.03431 0.12479 0.06099 -0.09818 117 2PY -0.23620 -0.11125 -0.13762 -0.37497 0.02425 118 2PZ -0.07271 0.00465 -0.05214 -0.04230 0.00606 119 3S 0.30407 2.12210 -0.62027 -1.69708 0.84811 120 3PX 0.57842 -0.31769 -0.06709 -0.53532 0.73264 121 3PY 0.44566 0.55953 0.60834 1.77539 -0.18342 122 3PZ 0.24896 -0.07899 0.14956 0.07259 0.55844 123 4XX 0.05183 -0.02277 -0.10631 -0.06056 -0.02827 124 4YY -0.04501 -0.03265 0.08953 0.13411 -0.00640 125 4ZZ -0.04531 -0.00931 0.01562 -0.02820 -0.03855 126 4XY -0.04821 0.02070 -0.06519 0.00067 0.01023 127 4XZ -0.07604 -0.04124 -0.01987 -0.07223 0.04147 128 4YZ 0.02993 0.00379 -0.00335 -0.06603 0.02942 129 13 C 1S -0.03029 0.02184 -0.02551 0.01341 -0.04967 130 2S -0.35254 0.37216 -0.41062 0.15900 -1.01054 131 2PX 0.15302 -0.12475 -0.10428 -0.16625 -0.18935 132 2PY -0.00308 -0.04697 -0.01651 -0.05142 -0.10146 133 2PZ -0.02791 -0.01102 -0.02825 -0.01914 -0.03561 134 3S 1.22117 -1.52900 0.92701 -1.48573 2.07651 135 3PX -0.84403 -0.03158 0.09237 0.71146 0.42327 136 3PY -0.28573 0.37062 -0.34420 -1.10266 -0.20850 137 3PZ 0.19093 -0.30366 -0.10356 -0.40695 0.15148 138 4XX -0.08635 0.00668 0.00728 0.07621 -0.05022 139 4YY -0.01138 0.03132 -0.03882 -0.01643 -0.08256 140 4ZZ 0.04053 0.02222 -0.03449 -0.04513 -0.02760 141 4XY 0.01955 0.07479 0.03858 0.05502 -0.01016 142 4XZ -0.00170 -0.01784 0.08412 -0.00567 -0.03981 143 4YZ 0.01167 0.01898 0.10228 0.04431 -0.05633 144 14 C 1S 0.03032 0.02184 -0.02597 -0.01226 -0.04968 145 2S 0.35265 0.37210 -0.41607 -0.14005 -1.01039 146 2PX -0.15340 -0.12464 -0.09746 0.17075 -0.18900 147 2PY -0.00289 0.04704 0.01432 -0.05231 0.10145 148 2PZ 0.02925 -0.01089 -0.02744 0.02044 -0.03540 149 3S -1.22002 -1.52841 0.98485 1.44299 2.07855 150 3PX 0.84684 -0.03234 0.06393 -0.71516 0.42193 151 3PY -0.28678 -0.37198 0.29781 -1.11615 0.20546 152 3PZ -0.19248 -0.30413 -0.08646 0.41046 0.15220 153 4XX 0.08607 0.00659 0.00427 -0.07631 -0.05035 154 4YY 0.01131 0.03137 -0.03804 0.01815 -0.08251 155 4ZZ -0.04012 0.02226 -0.03268 0.04655 -0.02749 156 4XY 0.01950 -0.07476 -0.03628 0.05673 0.01036 157 4XZ 0.00152 -0.01785 0.08428 0.00227 -0.03983 158 4YZ 0.01236 -0.01895 -0.10038 0.04846 0.05644 159 15 C 1S -0.00033 -0.03049 0.00039 -0.01806 -0.02273 160 2S 0.48464 -0.55057 0.17588 -0.15102 -0.44921 161 2PX 0.09375 0.03430 0.12261 -0.06608 -0.09819 162 2PY -0.23631 0.11097 0.12134 -0.38044 -0.02497 163 2PZ 0.07314 0.00489 -0.05026 0.04429 0.00613 164 3S -0.31614 2.12269 -0.55011 1.71890 0.85085 165 3PX -0.57881 -0.31841 -0.04645 0.53710 0.73388 166 3PY 0.45084 -0.55811 -0.53358 1.79952 0.18776 167 3PZ -0.25152 -0.08013 0.14569 -0.07918 0.55713 168 4XX -0.05109 -0.02268 -0.10380 0.06504 -0.02818 169 4YY 0.04491 -0.03274 0.08401 -0.13778 -0.00669 170 4ZZ 0.04499 -0.00929 0.01687 0.02767 -0.03846 171 4XY -0.04799 -0.02070 0.06517 -0.00208 -0.01038 172 4XZ 0.07634 -0.04123 -0.01664 0.07290 0.04166 173 4YZ 0.02976 -0.00378 0.00071 -0.06607 -0.02963 174 16 H 1S -0.36951 -0.07105 -0.13303 -0.06305 -0.01836 175 2S -0.32714 0.13626 -0.19150 -0.21227 -0.26541 176 17 H 1S 0.37036 -0.07070 -0.12913 0.06871 -0.01909 177 2S 0.32811 0.13693 -0.18104 0.22061 -0.26636 178 18 H 1S 0.02257 -0.10203 0.12620 0.53995 -0.11281 179 2S 0.16304 0.03491 0.29641 0.84684 -0.30812 180 19 H 1S -0.00725 0.05971 -0.12210 -0.16666 -0.16708 181 2S -0.29512 0.16166 -0.32829 -0.08322 -0.35650 182 20 H 1S 0.00753 0.05983 -0.11476 0.17182 -0.16663 183 2S 0.29348 0.16146 -0.32394 0.09723 -0.35601 184 21 H 1S -0.02376 -0.10233 0.10369 -0.54466 -0.11423 185 2S -0.16252 0.03446 0.26089 -0.85787 -0.31002 186 22 H 1S 0.29825 0.06895 -0.18066 -0.11066 -0.17678 187 2S 0.48470 0.29218 -0.07394 -0.24560 -0.14665 188 23 H 1S -0.29752 0.06893 -0.17647 0.11848 -0.17661 189 2S -0.48293 0.29216 -0.06441 0.24891 -0.14646 116 117 118 119 120 V V V V V Eigenvalues -- 1.28989 1.31434 1.32928 1.39995 1.41508 1 1 C 1S -0.00007 0.00003 -0.02258 -0.01890 0.00005 2 2S -0.00108 0.00074 -0.45027 -0.20990 0.00064 3 2PX 0.00010 0.00007 -0.11660 -0.01168 0.00002 4 2PY 0.06246 0.20312 0.00033 0.00004 -0.01401 5 2PZ 0.00008 -0.00002 0.00343 0.00145 -0.00001 6 3S 0.00296 -0.00233 1.47591 0.84616 -0.00234 7 3PX -0.00023 -0.00013 0.16347 -0.00657 0.00014 8 3PY 0.54951 1.22195 0.00195 0.00001 -0.18467 9 3PZ -0.00043 0.00079 -0.36932 -0.17740 0.00033 10 4XX 0.00003 0.00032 -0.23544 0.00766 0.00000 11 4YY 0.00001 -0.00015 0.17128 -0.04009 0.00002 12 4ZZ -0.00010 -0.00007 0.03097 0.03389 -0.00002 13 4XY -0.03055 -0.13712 -0.00027 0.00004 0.02983 14 4XZ 0.00007 0.00015 -0.13762 0.10837 -0.00015 15 4YZ -0.13754 -0.16052 -0.00005 -0.00012 0.02506 16 2 C 1S -0.02561 -0.00965 -0.00971 -0.00079 0.01109 17 2S -0.35388 0.21657 -0.22744 -0.05458 0.43032 18 2PX -0.03935 -0.04236 0.06755 0.08513 -0.15592 19 2PY -0.01677 -0.00700 -0.03184 -0.04326 0.06703 20 2PZ -0.11249 0.13169 -0.10986 0.07895 0.05156 21 3S 1.90164 -0.79865 0.30266 0.11886 -1.17083 22 3PX 0.59305 -0.81358 0.07497 -0.22862 0.18414 23 3PY -1.30636 -0.56985 0.00299 0.15235 0.37625 24 3PZ 0.68276 -1.35394 0.26461 -0.22086 -0.27912 25 4XX -0.12544 -0.07930 -0.15454 0.20362 -0.06933 26 4YY 0.01035 0.00533 0.00760 0.02285 -0.01308 27 4ZZ 0.09121 0.00646 0.08743 -0.24567 0.08059 28 4XY -0.02505 -0.01140 0.24801 0.05567 0.02227 29 4XZ -0.04592 -0.02116 -0.11907 -0.01122 0.06155 30 4YZ 0.00493 0.00073 -0.02447 -0.07457 -0.00700 31 3 C 1S 0.02560 0.00966 -0.00968 -0.00083 -0.01112 32 2S 0.35349 -0.21583 -0.22796 -0.05544 -0.43054 33 2PX 0.03959 0.04210 0.06775 0.08532 0.15572 34 2PY -0.01661 -0.00725 0.03186 0.04344 0.06689 35 2PZ 0.11244 -0.13121 -0.11026 0.07871 -0.05178 36 3S -1.90158 0.79766 0.30381 0.12137 1.17167 37 3PX -0.59447 0.81379 0.07630 -0.22859 -0.18338 38 3PY -1.30685 -0.56937 -0.00521 -0.15179 0.37637 39 3PZ -0.68385 1.35310 0.26798 -0.21929 0.28028 40 4XX 0.12531 0.07959 -0.15433 0.20377 0.06886 41 4YY -0.01028 -0.00536 0.00750 0.02284 0.01293 42 4ZZ -0.09124 -0.00663 0.08746 -0.24580 -0.07990 43 4XY -0.02473 -0.01095 -0.24796 -0.05562 0.02247 44 4XZ 0.04601 0.02147 -0.11902 -0.01136 -0.06153 45 4YZ 0.00464 0.00070 0.02443 0.07463 -0.00732 46 4 H 1S -0.00021 0.00002 -0.00079 -0.07508 0.00020 47 2S -0.00022 0.00016 -0.13062 -0.10684 0.00026 48 5 H 1S 0.19135 -0.11244 0.10666 -0.01372 -0.02721 49 2S 0.28893 -0.20055 0.01900 -0.17486 -0.02169 50 6 H 1S -0.19167 0.11231 0.10693 -0.01360 0.02712 51 2S -0.28969 0.20056 0.01941 -0.17458 0.02222 52 7 H 1S -0.00039 0.00026 -0.15770 -0.12189 0.00029 53 2S -0.00042 0.00062 -0.42745 -0.09768 0.00028 54 8 O 1S -0.01582 -0.00325 0.02310 0.00412 0.00569 55 2S -0.08164 -0.05144 0.16099 0.02976 0.03190 56 2PX -0.29587 -0.40165 0.13311 0.09186 0.05684 57 2PY -0.01049 -0.20420 -0.03497 -0.00220 0.00033 58 2PZ 0.07504 -0.22260 -0.06920 -0.01141 0.00984 59 3S 0.80753 -0.24782 -0.83277 -0.12480 -0.28135 60 3PX 0.53492 1.42147 -0.30604 -0.27740 -0.10450 61 3PY 0.26233 0.57086 -0.09467 -0.04481 -0.07857 62 3PZ -0.05405 0.70377 0.10881 0.08983 -0.02570 63 4XX -0.09901 -0.02148 0.20344 -0.15983 -0.04798 64 4YY -0.03501 -0.10550 -0.14828 0.01980 0.02455 65 4ZZ 0.03080 0.08107 0.14103 0.16713 0.06179 66 4XY -0.07195 -0.05439 0.10621 0.07793 0.06229 67 4XZ 0.09998 -0.01025 -0.03850 0.05983 -0.01878 68 4YZ 0.03432 0.00582 0.09214 -0.11415 -0.03422 69 9 O 1S 0.01582 0.00320 0.02315 0.00411 -0.00570 70 2S 0.08127 0.05106 0.16169 0.02980 -0.03190 71 2PX 0.29655 0.40142 0.13437 0.09185 -0.05727 72 2PY -0.01036 -0.20462 0.03428 0.00206 0.00038 73 2PZ -0.07500 0.22285 -0.06868 -0.01142 -0.00983 74 3S -0.80727 0.25004 -0.83377 -0.12406 0.28150 75 3PX -0.53663 -1.42075 -0.31016 -0.27768 0.10605 76 3PY 0.26239 0.57124 0.09677 0.04499 -0.07896 77 3PZ 0.05364 -0.70398 0.10713 0.08982 0.02571 78 4XX 0.09898 0.02096 0.20352 -0.15968 0.04847 79 4YY 0.03495 0.10592 -0.14769 0.01980 -0.02454 80 4ZZ -0.03092 -0.08143 0.14097 0.16696 -0.06229 81 4XY -0.07192 -0.05418 -0.10641 -0.07785 0.06254 82 4XZ -0.10009 0.01039 -0.03828 0.05986 0.01861 83 4YZ 0.03433 0.00605 -0.09230 0.11416 -0.03453 84 10 C 1S 0.03126 -0.02915 0.00907 -0.00357 -0.04952 85 2S 0.67566 -0.56017 0.32262 0.03743 -0.90260 86 2PX 0.18874 -0.05108 0.03603 -0.05434 0.12236 87 2PY -0.03630 -0.05313 -0.07045 -0.06910 -0.02610 88 2PZ 0.04535 0.00460 -0.09303 0.00740 0.07033 89 3S -1.60802 2.59739 -0.33372 0.51019 5.14091 90 3PX -1.06464 0.20678 0.00273 0.16907 -1.04412 91 3PY -0.11284 0.12480 0.20183 0.53535 -2.76968 92 3PZ -1.10777 -0.29282 0.31188 0.09117 -2.23198 93 4XX -0.05954 -0.00894 -0.14616 -0.06630 0.11370 94 4YY 0.01024 -0.01275 0.05377 -0.02263 0.01076 95 4ZZ 0.11245 -0.03830 0.07473 0.10882 -0.15340 96 4XY -0.00815 0.00970 -0.00608 0.10967 0.02326 97 4XZ 0.04925 -0.01256 -0.05172 -0.19400 0.16051 98 4YZ 0.04945 -0.04433 -0.02247 -0.00897 -0.02018 99 11 C 1S -0.03128 0.02911 0.00910 -0.00349 0.04952 100 2S -0.67550 0.55873 0.32343 0.03895 0.90283 101 2PX -0.18850 0.05102 0.03617 -0.05442 -0.12244 102 2PY -0.03624 -0.05343 0.07033 0.06910 -0.02578 103 2PZ -0.04520 -0.00419 -0.09315 0.00738 -0.07067 104 3S 1.60890 -2.59535 -0.33733 0.50206 -5.14031 105 3PX 1.06434 -0.20692 0.00235 0.16980 1.04343 106 3PY -0.11401 0.12584 -0.20069 -0.53959 -2.77140 107 3PZ 1.10717 0.29090 0.31271 0.09378 2.23270 108 4XX 0.05964 0.00943 -0.14614 -0.06663 -0.11367 109 4YY -0.01031 0.01250 0.05380 -0.02257 -0.01064 110 4ZZ -0.11249 0.03804 0.07477 0.10916 0.15320 111 4XY -0.00779 0.00975 0.00621 -0.10960 0.02358 112 4XZ -0.04924 0.01277 -0.05164 -0.19429 -0.16024 113 4YZ 0.04939 -0.04435 0.02241 0.00899 -0.01999 114 12 C 1S 0.00266 0.00520 0.01339 0.00485 0.00690 115 2S 0.03772 -0.26569 0.15205 0.06315 -0.12564 116 2PX -0.00579 -0.11096 0.03409 0.01702 -0.01383 117 2PY -0.04654 -0.05519 0.02074 -0.03426 -0.07724 118 2PZ 0.03096 -0.07821 -0.00753 0.02838 0.19210 119 3S 0.03019 0.98482 -0.49563 -0.11352 2.03276 120 3PX -0.15884 0.18197 0.03482 -0.40250 -0.52236 121 3PY 0.85792 0.43202 0.16349 0.50504 1.92356 122 3PZ -0.02447 0.94110 0.22131 -0.51260 -0.42068 123 4XX 0.02096 -0.00185 -0.06974 0.17007 0.03996 124 4YY 0.03075 0.01266 0.03479 0.02007 0.10286 125 4ZZ -0.03158 0.01538 0.02089 -0.18129 -0.09067 126 4XY -0.07069 0.04513 0.09542 0.10154 0.21592 127 4XZ -0.01310 -0.04338 0.06407 0.12008 0.06576 128 4YZ -0.02541 -0.02134 0.02050 0.05691 0.04078 129 13 C 1S -0.00222 0.01049 -0.02369 0.01805 0.01161 130 2S -0.15553 0.22449 -0.47532 0.19982 0.13308 131 2PX 0.01345 -0.05937 -0.04680 0.11349 0.05478 132 2PY 0.01829 0.01192 -0.04040 0.04612 0.00472 133 2PZ -0.13751 0.03549 -0.06034 -0.09420 -0.16677 134 3S -0.07849 -0.79131 0.98430 -0.80233 -1.66367 135 3PX -0.34139 0.60403 0.12199 -0.40329 -1.03485 136 3PY -0.33564 -0.56162 -0.15584 0.11247 -0.09496 137 3PZ 0.32093 -0.25654 0.20551 0.07669 0.34454 138 4XX -0.05255 0.05313 0.02888 -0.14503 -0.08980 139 4YY -0.01890 0.00318 -0.02691 0.03317 0.00978 140 4ZZ 0.04490 -0.04348 -0.05765 0.12903 0.07459 141 4XY 0.03377 0.02325 -0.08175 0.06342 0.02835 142 4XZ 0.02056 -0.01863 -0.06608 -0.05471 -0.08541 143 4YZ 0.01590 -0.00508 -0.02220 -0.16985 -0.04783 144 14 C 1S 0.00234 -0.01040 -0.02371 0.01802 -0.01170 145 2S 0.15782 -0.22272 -0.47572 0.19947 -0.13440 146 2PX -0.01317 0.05949 -0.04667 0.11345 -0.05507 147 2PY 0.01806 0.01179 0.04050 -0.04611 0.00474 148 2PZ 0.13759 -0.03513 -0.06043 -0.09407 0.16671 149 3S 0.07272 0.78785 0.98503 -0.79956 1.66671 150 3PX 0.34015 -0.60421 0.12000 -0.40272 1.03544 151 3PY -0.33634 -0.56222 0.15367 -0.11299 -0.09428 152 3PZ -0.32198 0.25570 0.20590 0.07661 -0.34471 153 4XX 0.05263 -0.05300 0.02875 -0.14504 0.08978 154 4YY 0.01906 -0.00308 -0.02694 0.03313 -0.00999 155 4ZZ -0.04479 0.04348 -0.05751 0.12906 -0.07449 156 4XY 0.03357 0.02323 0.08184 -0.06327 0.02804 157 4XZ -0.02047 0.01886 -0.06615 -0.05449 0.08540 158 4YZ 0.01571 -0.00529 0.02222 0.16978 -0.04776 159 15 C 1S -0.00265 -0.00525 0.01332 0.00482 -0.00686 160 2S -0.03727 0.26577 0.15190 0.06296 0.12630 161 2PX 0.00608 0.11111 0.03434 0.01706 0.01402 162 2PY -0.04629 -0.05531 -0.02087 0.03412 -0.07711 163 2PZ -0.03090 0.07821 -0.00719 0.02815 -0.19227 164 3S -0.03008 -0.98430 -0.49539 -0.11507 -2.03536 165 3PX 0.15703 -0.18222 0.03409 -0.40186 0.52337 166 3PY 0.85635 0.43365 -0.16281 -0.50216 1.92196 167 3PZ 0.02261 -0.94210 0.21820 -0.51234 0.42097 168 4XX -0.02092 0.00192 -0.06977 0.16996 -0.03994 169 4YY -0.03068 -0.01278 0.03474 0.01991 -0.10293 170 4ZZ 0.03157 -0.01529 0.02078 -0.18112 0.09072 171 4XY -0.07062 0.04534 -0.09537 -0.10117 0.21622 172 4XZ 0.01292 0.04322 0.06421 0.11984 -0.06586 173 4YZ -0.02543 -0.02122 -0.02065 -0.05698 0.04071 174 16 H 1S 0.44773 -0.19430 -0.05035 -0.14869 0.38544 175 2S 0.74002 -0.30587 -0.06981 -0.15450 0.72762 176 17 H 1S -0.44785 0.19465 -0.05005 -0.14910 -0.38567 177 2S -0.73956 0.30636 -0.06938 -0.15516 -0.72835 178 18 H 1S 0.23836 0.03905 0.16174 0.15262 0.25653 179 2S 0.29128 -0.01229 0.04400 0.21577 0.48535 180 19 H 1S 0.02956 -0.07080 -0.08864 0.10217 0.19920 181 2S 0.03021 0.04847 -0.03615 0.18977 0.32884 182 20 H 1S -0.02918 0.07109 -0.08835 0.10196 -0.19964 183 2S -0.02963 -0.04837 -0.03604 0.18941 -0.32943 184 21 H 1S -0.23812 -0.03967 0.16152 0.15216 -0.25605 185 2S -0.29030 0.01197 0.04377 0.21489 -0.48450 186 22 H 1S 0.08450 -0.14680 -0.10354 0.09532 0.10419 187 2S 0.22194 -0.20699 -0.16693 -0.15177 0.24697 188 23 H 1S -0.08410 0.14726 -0.10320 0.09537 -0.10464 189 2S -0.22145 0.20773 -0.16643 -0.15184 -0.24707 121 122 123 124 125 V V V V V Eigenvalues -- 1.44141 1.46296 1.48673 1.53313 1.56378 1 1 C 1S -0.01050 -0.02736 -0.00001 -0.02241 0.00002 2 2S -0.19022 -0.35402 -0.00003 -0.27219 0.00015 3 2PX 0.00543 -0.03559 0.00005 -0.01989 0.00008 4 2PY 0.00007 -0.00021 0.11160 -0.00005 -0.10496 5 2PZ -0.03038 -0.03289 0.00008 -0.03929 0.00007 6 3S 0.72246 1.57123 -0.00045 1.25742 -0.00115 7 3PX -0.29685 -0.24129 0.00012 -0.27696 0.00026 8 3PY 0.00036 -0.00085 0.38383 -0.00027 -0.20241 9 3PZ 0.30780 0.08580 0.00011 0.16447 -0.00036 10 4XX 0.03063 -0.01200 0.00003 0.00888 0.00002 11 4YY 0.05455 0.04021 -0.00017 0.01868 -0.00012 12 4ZZ -0.08916 -0.02020 0.00013 -0.01470 0.00005 13 4XY -0.00007 0.00027 -0.23575 0.00003 -0.06834 14 4XZ -0.06495 0.01299 0.00005 0.01879 0.00005 15 4YZ 0.00006 -0.00024 0.45724 0.00016 0.21551 16 2 C 1S 0.00938 0.01924 -0.00276 0.01314 -0.01254 17 2S 0.16050 0.27622 -0.12717 0.33360 0.03154 18 2PX -0.10315 -0.06937 0.01672 -0.10649 -0.04723 19 2PY -0.01887 -0.00378 -0.04227 0.03979 0.00263 20 2PZ 0.07026 0.06906 -0.05206 0.06973 -0.04359 21 3S -0.41372 -0.81687 1.20580 -0.77776 -0.89692 22 3PX 0.04818 -0.02190 0.33388 0.08020 -1.05713 23 3PY -0.07450 -0.27669 -0.99054 -0.31383 -0.25493 24 3PZ -0.12789 -0.24106 0.70339 -0.15213 -0.30070 25 4XX -0.18104 0.01171 -0.06889 0.01352 0.00235 26 4YY 0.04348 0.05874 0.01659 0.05111 0.00538 27 4ZZ 0.12294 -0.08182 0.08120 -0.09625 -0.08974 28 4XY -0.25735 -0.01946 0.04580 -0.00810 0.00887 29 4XZ 0.09086 -0.02197 -0.01317 0.01941 -0.01445 30 4YZ 0.20781 -0.03224 -0.03909 -0.04737 -0.03643 31 3 C 1S 0.00937 0.01919 0.00278 0.01313 0.01250 32 2S 0.16054 0.27537 0.12732 0.33355 -0.03163 33 2PX -0.10330 -0.06919 -0.01672 -0.10651 0.04720 34 2PY 0.01876 0.00388 -0.04211 -0.03983 0.00266 35 2PZ 0.07020 0.06905 0.05216 0.06973 0.04353 36 3S -0.41314 -0.81269 -1.20569 -0.77845 0.89838 37 3PX 0.04865 -0.02202 -0.33411 0.07957 1.05706 38 3PY 0.07450 0.27964 -0.99106 0.31447 -0.25584 39 3PZ -0.12749 -0.24017 -0.70405 -0.15217 0.30062 40 4XX -0.18114 0.01178 0.06929 0.01376 -0.00251 41 4YY 0.04363 0.05877 -0.01654 0.05110 -0.00532 42 4ZZ 0.12287 -0.08191 -0.08157 -0.09654 0.08972 43 4XY 0.25729 0.01948 0.04610 0.00817 0.00864 44 4XZ 0.09095 -0.02209 0.01314 0.01932 0.01477 45 4YZ -0.20787 0.03232 -0.03919 0.04752 -0.03619 46 4 H 1S -0.08103 -0.15975 -0.00008 -0.15832 0.00014 47 2S -0.17376 -0.25730 0.00002 -0.22650 0.00028 48 5 H 1S 0.06382 0.13097 0.18143 0.10228 0.01946 49 2S -0.01724 0.03480 0.29927 0.13966 0.07215 50 6 H 1S 0.06367 0.13122 -0.18153 0.10240 -0.01992 51 2S -0.01700 0.03529 -0.29972 0.14003 -0.07243 52 7 H 1S 0.02374 -0.11249 0.00001 -0.07435 0.00007 53 2S 0.02652 -0.10809 0.00007 -0.02852 -0.00005 54 8 O 1S -0.00034 0.00210 -0.02342 0.00642 0.05018 55 2S 0.02715 0.05472 -0.35109 0.11914 0.92094 56 2PX -0.00343 0.07261 -0.02458 0.02798 -0.09157 57 2PY 0.02766 0.06628 -0.11354 0.04300 0.15005 58 2PZ 0.10057 0.06332 -0.09510 0.06281 -0.11105 59 3S -0.09084 -0.14653 1.13347 -0.30964 -2.50899 60 3PX -0.10123 -0.45878 0.01384 -0.28600 0.39552 61 3PY -0.13733 -0.28407 0.45125 -0.26258 -0.50046 62 3PZ -0.37321 -0.27421 0.29583 -0.23717 0.52260 63 4XX 0.16986 -0.02415 -0.02022 -0.02828 0.35102 64 4YY 0.02378 -0.00724 -0.17627 0.02913 0.34553 65 4ZZ -0.18454 0.07023 -0.08382 0.08699 -0.02110 66 4XY -0.06187 0.05491 0.10338 0.04250 0.03617 67 4XZ -0.04311 0.02517 -0.15555 0.04476 0.13268 68 4YZ 0.10346 -0.01735 -0.29804 -0.03498 -0.18410 69 9 O 1S -0.00033 0.00205 0.02339 0.00645 -0.05019 70 2S 0.02733 0.05400 0.35087 0.11980 -0.92121 71 2PX -0.00330 0.07231 0.02444 0.02773 0.09152 72 2PY -0.02779 -0.06603 -0.11348 -0.04313 0.15031 73 2PZ 0.10074 0.06299 0.09509 0.06265 0.11092 74 3S -0.09114 -0.14401 -1.13240 -0.31110 2.50959 75 3PX -0.10185 -0.45781 -0.01361 -0.28500 -0.39494 76 3PY 0.13778 0.28283 0.45079 0.26271 -0.50127 77 3PZ -0.37363 -0.27323 -0.29561 -0.23661 -0.52193 78 4XX 0.16978 -0.02403 0.01994 -0.02782 -0.35114 79 4YY 0.02401 -0.00770 0.17641 0.02924 -0.34547 80 4ZZ -0.18454 0.06996 0.08375 0.08690 0.02092 81 4XY 0.06187 -0.05490 0.10328 -0.04234 0.03631 82 4XZ -0.04305 0.02494 0.15561 0.04495 -0.13262 83 4YZ -0.10345 0.01762 -0.29780 0.03473 -0.18416 84 10 C 1S -0.00267 0.00159 -0.00073 0.00374 -0.00229 85 2S -0.00537 -0.17486 -0.16642 -0.13278 0.11664 86 2PX -0.07813 0.07083 -0.03896 -0.04432 0.05896 87 2PY -0.04393 0.08794 0.00480 0.07034 -0.02257 88 2PZ 0.03097 0.13658 0.06160 0.19857 -0.01882 89 3S 0.38159 -0.40341 0.87290 -0.51580 0.51279 90 3PX 0.17776 -0.07300 -0.38976 -0.20655 -0.36171 91 3PY 0.41827 -0.51737 -0.28582 -0.59158 -0.27513 92 3PZ 0.15143 -0.20544 -0.87120 -0.27137 -0.38417 93 4XX -0.14193 -0.03430 -0.01577 -0.09022 -0.08197 94 4YY 0.01132 0.00707 -0.00374 -0.06477 -0.00016 95 4ZZ 0.14460 0.02616 0.04303 0.18479 0.05811 96 4XY 0.04867 0.24108 0.02065 -0.40938 0.02184 97 4XZ -0.18521 -0.06303 -0.10524 -0.04775 0.03188 98 4YZ 0.05618 -0.00896 0.02362 0.26779 -0.01030 99 11 C 1S -0.00270 0.00165 0.00072 0.00377 0.00230 100 2S -0.00591 -0.17412 0.16606 -0.13204 -0.11647 101 2PX -0.07793 0.07048 0.03904 -0.04434 -0.05902 102 2PY 0.04395 -0.08804 0.00468 -0.07033 -0.02251 103 2PZ 0.03104 0.13654 -0.06149 0.19845 0.01893 104 3S 0.38574 -0.40758 -0.87314 -0.51953 -0.51323 105 3PX 0.17607 -0.07189 0.38974 -0.20556 0.36178 106 3PY -0.41526 0.51367 -0.28550 0.59031 -0.27532 107 3PZ 0.14916 -0.20412 0.87092 -0.26933 0.38426 108 4XX -0.14195 -0.03470 0.01598 -0.09005 0.08173 109 4YY 0.01137 0.00719 0.00374 -0.06499 0.00005 110 4ZZ 0.14458 0.02651 -0.04322 0.18482 -0.05774 111 4XY -0.04862 -0.24107 0.01997 0.40947 0.02198 112 4XZ -0.18512 -0.06349 0.10518 -0.04782 -0.03214 113 4YZ -0.05612 0.00890 0.02374 -0.26779 -0.01046 114 12 C 1S -0.01078 -0.04229 -0.00031 -0.01459 -0.02189 115 2S -0.09056 -0.48605 0.14035 -0.06204 -0.41604 116 2PX -0.03353 -0.06908 0.13445 -0.03964 -0.07321 117 2PY -0.08523 0.04518 -0.02393 0.03540 -0.06148 118 2PZ 0.06327 0.06754 -0.02437 0.01702 0.04943 119 3S 0.16282 1.74005 0.22247 0.14498 1.50782 120 3PX -0.13855 -0.09194 -0.04286 0.67296 -0.29080 121 3PY 0.35020 -0.33594 0.46274 -0.53942 0.83410 122 3PZ -0.42223 -0.09819 0.35513 0.51733 -0.25102 123 4XX 0.04844 -0.13942 -0.10996 -0.02564 0.00844 124 4YY 0.08144 0.01971 0.02678 -0.00019 0.01453 125 4ZZ -0.13998 0.07050 0.06688 0.01357 0.00615 126 4XY 0.13857 0.18369 -0.12788 0.03952 0.08413 127 4XZ 0.10017 0.10616 -0.06118 -0.05448 -0.08692 128 4YZ 0.01111 -0.16332 0.02013 0.03367 -0.07275 129 13 C 1S 0.00348 0.03315 -0.01573 -0.01338 0.03625 130 2S -0.11512 0.38871 -0.20372 -0.17991 0.45662 131 2PX -0.07360 -0.02893 0.01025 0.04532 -0.07827 132 2PY -0.04552 0.03212 0.00604 -0.05145 -0.04416 133 2PZ -0.06993 0.03211 -0.05662 0.09611 0.00799 134 3S -0.29932 -1.21925 0.51847 0.88553 -2.30573 135 3PX -0.06956 -0.05441 -0.12733 0.23063 0.02826 136 3PY 0.16014 0.32905 -0.15318 -0.14708 -0.25768 137 3PZ 0.04681 -0.26505 0.23752 0.04842 -0.35621 138 4XX -0.05378 0.20149 -0.01885 -0.00384 0.06824 139 4YY 0.00678 0.03588 -0.01412 0.05407 -0.00580 140 4ZZ 0.05463 -0.19885 0.00866 -0.05608 -0.03936 141 4XY 0.08459 -0.17032 0.01863 -0.15780 0.02845 142 4XZ -0.03513 0.03500 0.02773 -0.13541 -0.05164 143 4YZ -0.06330 0.19534 0.03728 -0.05808 0.03326 144 14 C 1S 0.00350 0.03311 0.01579 -0.01335 -0.03626 145 2S -0.11490 0.38816 0.20440 -0.17967 -0.45671 146 2PX -0.07353 -0.02912 -0.01025 0.04527 0.07833 147 2PY 0.04556 -0.03213 0.00588 0.05143 -0.04417 148 2PZ -0.07016 0.03226 0.05662 0.09622 -0.00802 149 3S -0.30177 -1.21640 -0.52038 0.88527 2.30618 150 3PX -0.07115 -0.05274 0.12710 0.23173 -0.02816 151 3PY -0.16021 -0.32861 -0.15345 0.14694 -0.25751 152 3PZ 0.04727 -0.26552 -0.23801 0.04774 0.35616 153 4XX -0.05397 0.20173 0.01917 -0.00376 -0.06815 154 4YY 0.00680 0.03583 0.01413 0.05399 0.00581 155 4ZZ 0.05479 -0.19908 -0.00896 -0.05605 0.03926 156 4XY -0.08456 0.17029 0.01891 0.15786 0.02870 157 4XZ -0.03519 0.03498 -0.02757 -0.13537 0.05155 158 4YZ 0.06332 -0.19546 0.03696 0.05816 0.03324 159 15 C 1S -0.01080 -0.04232 0.00028 -0.01459 0.02191 160 2S -0.09085 -0.48597 -0.14089 -0.06193 0.41637 161 2PX -0.03343 -0.06880 -0.13458 -0.03969 0.07323 162 2PY 0.08536 -0.04519 -0.02391 -0.03546 -0.06144 163 2PZ 0.06348 0.06718 0.02445 0.01688 -0.04949 164 3S 0.16542 1.73888 -0.22073 0.14339 -1.50861 165 3PX -0.13949 -0.09120 0.04255 0.67323 0.29095 166 3PY -0.35245 0.33739 0.46271 0.54048 0.83357 167 3PZ -0.42330 -0.09623 -0.35527 0.51713 0.25164 168 4XX 0.04840 -0.13982 0.10976 -0.02552 -0.00842 169 4YY 0.08158 0.01963 -0.02668 -0.00020 -0.01447 170 4ZZ -0.14006 0.07083 -0.06678 0.01344 -0.00623 171 4XY -0.13866 -0.18307 -0.12819 -0.03943 0.08391 172 4XZ 0.10015 0.10606 0.06138 -0.05439 0.08700 173 4YZ -0.01126 0.16331 0.02044 -0.03368 -0.07283 174 16 H 1S -0.17146 0.07865 0.16871 0.07818 0.04400 175 2S -0.16502 0.23334 0.28907 0.28771 0.17232 176 17 H 1S -0.17092 0.07829 -0.16862 0.07791 -0.04409 177 2S -0.16402 0.23260 -0.28886 0.28715 -0.17229 178 18 H 1S -0.02410 -0.24023 0.04486 -0.18971 0.06562 179 2S 0.15786 -0.32281 0.17393 -0.22250 0.12591 180 19 H 1S 0.02529 0.12233 -0.02454 -0.05450 0.07906 181 2S 0.06245 0.09218 0.00545 -0.14044 0.19856 182 20 H 1S 0.02556 0.12196 0.02472 -0.05464 -0.07918 183 2S 0.06295 0.09164 -0.00528 -0.14053 -0.19852 184 21 H 1S -0.02385 -0.24046 -0.04497 -0.18985 -0.06545 185 2S 0.15848 -0.32318 -0.17406 -0.22280 -0.12562 186 22 H 1S -0.02735 0.16916 0.10094 -0.00130 -0.13379 187 2S 0.02006 0.16232 0.18081 -0.01071 -0.27984 188 23 H 1S -0.02725 0.16908 -0.10063 -0.00158 0.13382 189 2S 0.02040 0.16202 -0.18063 -0.01116 0.27973 126 127 128 129 130 V V V V V Eigenvalues -- 1.58421 1.62899 1.64399 1.67990 1.73242 1 1 C 1S -0.04644 0.00003 -0.00003 -0.03928 0.02830 2 2S -0.53531 0.00037 -0.00029 -0.51791 0.45839 3 2PX -0.09172 0.00001 -0.00001 -0.11896 0.03045 4 2PY -0.00012 -0.04555 0.14178 -0.00011 0.00004 5 2PZ -0.04892 0.00002 0.00003 -0.08695 0.00225 6 3S 2.75021 -0.00131 0.00079 2.87747 -1.93221 7 3PX -0.45496 0.00024 -0.00006 -0.75692 0.55820 8 3PY -0.00041 -0.21954 0.48709 -0.00013 -0.00002 9 3PZ 0.07234 0.00000 0.00008 0.25002 0.35619 10 4XX -0.01584 -0.00002 -0.00002 -0.07979 -0.06673 11 4YY 0.11184 -0.00004 -0.00001 0.20631 -0.07578 12 4ZZ -0.05345 0.00006 0.00003 -0.10373 0.13794 13 4XY 0.00001 0.02118 -0.16938 0.00003 0.00013 14 4XZ -0.07359 0.00002 -0.00008 0.02826 -0.16629 15 4YZ 0.00032 0.10883 0.09259 0.00005 -0.00009 16 2 C 1S 0.04067 -0.00845 0.02739 0.00910 0.01838 17 2S 0.52732 -0.22242 0.21698 -0.04738 0.22526 18 2PX -0.01800 0.09479 -0.05089 0.00750 -0.06163 19 2PY 0.07986 -0.01172 0.09700 0.05761 -0.08118 20 2PZ 0.01408 -0.10767 -0.02660 -0.00405 0.04726 21 3S -2.00407 0.74026 -0.54184 -0.27421 -0.77751 22 3PX -0.05227 -0.04148 0.48881 0.07848 -0.16757 23 3PY -0.96031 -0.15264 -0.97620 -0.43129 -0.08320 24 3PZ -0.23890 0.08534 0.66788 0.34395 -0.28446 25 4XX -0.07834 -0.23511 0.16386 0.13934 0.05897 26 4YY 0.00169 -0.01022 -0.00343 -0.02878 -0.03156 27 4ZZ 0.10232 0.25189 -0.09970 -0.07159 0.01797 28 4XY 0.10247 0.03039 -0.07185 -0.24331 -0.13839 29 4XZ -0.07950 0.00452 -0.10590 -0.15841 -0.14888 30 4YZ -0.10892 0.08459 -0.11839 0.13205 0.05624 31 3 C 1S 0.04067 0.00840 -0.02731 0.00907 0.01828 32 2S 0.52766 0.22165 -0.21585 -0.04790 0.22386 33 2PX -0.01816 -0.09470 0.05083 0.00747 -0.06131 34 2PY -0.07981 -0.01179 0.09709 -0.05750 0.08126 35 2PZ 0.01415 0.10760 0.02659 -0.00411 0.04738 36 3S -2.00526 -0.73857 0.53889 -0.27005 -0.77171 37 3PX -0.05137 0.04169 -0.48917 0.08077 -0.16940 38 3PY 0.95979 -0.15293 -0.97550 0.43254 0.08533 39 3PZ -0.23834 -0.08478 -0.66874 0.34536 -0.28535 40 4XX -0.07819 0.23519 -0.16377 0.13927 0.05893 41 4YY 0.00162 0.01014 0.00347 -0.02862 -0.03145 42 4ZZ 0.10226 -0.25190 0.09964 -0.07163 0.01787 43 4XY -0.10241 0.03037 -0.07184 0.24341 0.13852 44 4XZ -0.07957 -0.00457 0.10574 -0.15827 -0.14891 45 4YZ 0.10907 0.08439 -0.11807 -0.13214 -0.05651 46 4 H 1S -0.25239 0.00008 -0.00011 -0.26931 0.06806 47 2S -0.34887 0.00018 -0.00010 -0.45987 0.09333 48 5 H 1S 0.27262 -0.11762 0.34731 0.22670 0.09235 49 2S 0.37632 0.01314 0.64699 0.30342 0.03843 50 6 H 1S 0.27292 0.11758 -0.34716 0.22675 0.09189 51 2S 0.37664 -0.01319 -0.64681 0.30380 0.03787 52 7 H 1S -0.23833 0.00011 -0.00011 -0.08416 0.08231 53 2S -0.20640 0.00011 -0.00008 -0.06617 0.19707 54 8 O 1S 0.00415 0.00366 -0.00936 0.04055 -0.04802 55 2S 0.02577 0.00601 -0.05065 0.59351 -0.58882 56 2PX 0.15440 -0.00058 -0.04806 0.00236 -0.00410 57 2PY 0.13991 -0.03837 0.00197 0.14698 -0.00910 58 2PZ 0.16754 0.06123 -0.08878 0.04747 0.02388 59 3S -0.08120 -0.02693 0.35232 -1.93926 2.11844 60 3PX -0.89367 -0.17015 0.36336 -0.33561 -0.07077 61 3PY -0.64934 -0.00955 0.26635 -0.87800 0.54099 62 3PZ -0.67195 -0.07603 0.31434 -0.34438 -0.17296 63 4XX 0.02997 -0.25980 0.26290 0.16602 -0.14377 64 4YY -0.05141 0.08019 -0.18218 0.18380 -0.29673 65 4ZZ 0.04483 0.18940 -0.14438 0.09029 0.02495 66 4XY 0.03613 0.10602 -0.01070 0.15155 0.00944 67 4XZ -0.02908 0.04033 0.00406 0.08166 -0.23007 68 4YZ 0.07733 -0.23901 0.04757 -0.04682 0.02468 69 9 O 1S 0.00412 -0.00366 0.00932 0.04047 -0.04802 70 2S 0.02543 -0.00609 0.05030 0.59219 -0.58857 71 2PX 0.15425 0.00051 0.04809 0.00250 -0.00408 72 2PY -0.13997 -0.03827 0.00186 -0.14685 0.00917 73 2PZ 0.16755 -0.06130 0.08892 0.04751 0.02387 74 3S -0.07969 0.02693 -0.35068 -1.93492 2.11760 75 3PX -0.89309 0.17083 -0.36415 -0.33635 -0.07077 76 3PY 0.64914 -0.00992 0.26643 0.87723 -0.54122 77 3PZ -0.67193 0.07645 -0.31497 -0.34475 -0.17295 78 4XX 0.03001 0.25984 -0.26311 0.16555 -0.14370 79 4YY -0.05164 -0.08015 0.18202 0.18340 -0.29668 80 4ZZ 0.04472 -0.18949 0.14446 0.09028 0.02492 81 4XY -0.03595 0.10601 -0.01073 -0.15151 -0.00927 82 4XZ -0.02898 -0.04035 -0.00418 0.08139 -0.23009 83 4YZ -0.07780 -0.23900 0.04763 0.04667 -0.02463 84 10 C 1S -0.00061 0.02161 0.02045 0.00957 -0.00546 85 2S 0.04537 0.48683 0.38878 0.08347 -0.06789 86 2PX 0.03384 -0.00541 0.01783 0.04119 0.06320 87 2PY -0.00400 -0.02632 -0.00988 -0.02504 -0.09791 88 2PZ -0.00576 -0.11282 -0.08258 -0.04927 0.11184 89 3S -0.09773 -2.72315 -2.46850 -0.22039 0.02396 90 3PX -0.00536 0.85707 0.57593 -0.06391 0.08485 91 3PY 0.06160 1.27723 0.53912 0.09887 0.34355 92 3PZ 0.21634 1.93377 1.67270 0.14677 0.17853 93 4XX 0.01852 0.01245 0.10257 0.12521 0.09058 94 4YY 0.03275 0.00945 0.01715 0.06441 -0.12725 95 4ZZ -0.05534 -0.05242 -0.12346 -0.18991 0.04842 96 4XY 0.03330 -0.07342 -0.08509 0.01833 0.08619 97 4XZ 0.10093 0.14828 0.17428 0.11104 0.20209 98 4YZ 0.02216 -0.03343 -0.02880 -0.09123 -0.02989 99 11 C 1S -0.00057 -0.02161 -0.02047 0.00959 -0.00548 100 2S 0.04594 -0.48673 -0.38916 0.08331 -0.06801 101 2PX 0.03386 0.00538 -0.01785 0.04118 0.06326 102 2PY 0.00390 -0.02632 -0.01001 0.02502 0.09796 103 2PZ -0.00583 0.11267 0.08274 -0.04913 0.11175 104 3S -0.10240 2.72394 2.46902 -0.22071 0.02615 105 3PX -0.00453 -0.85679 -0.57623 -0.06394 0.08439 106 3PY -0.06236 1.27756 0.54011 -0.09821 -0.34392 107 3PZ 0.21860 -1.93418 -1.67347 0.14687 0.17694 108 4XX 0.01861 -0.01253 -0.10255 0.12525 0.09068 109 4YY 0.03277 -0.00942 -0.01720 0.06439 -0.12717 110 4ZZ -0.05544 0.05241 0.12352 -0.18991 0.04829 111 4XY -0.03322 -0.07333 -0.08474 -0.01842 -0.08620 112 4XZ 0.10098 -0.14825 -0.17416 0.11102 0.20214 113 4YZ -0.02223 -0.03314 -0.02888 0.09122 0.02983 114 12 C 1S -0.05605 -0.00144 0.03656 0.02149 -0.01405 115 2S -0.72009 0.06062 0.54478 0.14481 -0.12178 116 2PX -0.06400 -0.06359 0.03476 0.07047 -0.00268 117 2PY 0.01488 0.02050 -0.01483 -0.02128 -0.09555 118 2PZ 0.08757 -0.10299 -0.06327 0.00071 -0.03772 119 3S 2.37269 -1.38886 -3.02873 -0.58274 0.45437 120 3PX 0.06919 0.14256 -0.02291 0.08822 -0.07173 121 3PY -0.03100 -1.04146 -0.96543 0.45697 0.74213 122 3PZ -0.79528 -0.09198 0.02276 0.20424 -0.02765 123 4XX 0.09334 0.13600 0.09543 0.02998 0.01172 124 4YY -0.07400 -0.01158 0.06441 -0.09226 0.01319 125 4ZZ -0.07263 -0.14076 -0.16984 0.09677 -0.03445 126 4XY -0.16164 0.11940 0.11181 -0.02568 0.08309 127 4XZ -0.06445 0.16405 0.22860 -0.04357 -0.05364 128 4YZ 0.11099 -0.04825 0.01804 -0.06223 0.16039 129 13 C 1S 0.02936 0.01373 -0.03133 -0.01083 0.01278 130 2S 0.34102 0.17023 -0.39451 -0.13460 0.14591 131 2PX -0.06276 -0.00321 0.01372 0.00108 0.05961 132 2PY 0.00882 0.01620 0.02857 0.06739 -0.04623 133 2PZ -0.01441 0.08035 0.02480 0.02399 0.07938 134 3S -1.52746 0.04603 2.13730 0.56120 -0.50113 135 3PX -0.33997 0.52627 0.51525 0.03109 -0.18460 136 3PY 0.44455 0.04252 0.31672 -0.34517 0.00000 137 3PZ -0.20617 -0.32573 0.07680 0.02725 -0.27840 138 4XX -0.11322 0.01152 -0.02953 -0.00060 -0.07462 139 4YY 0.00909 0.01787 0.01865 -0.03719 0.19545 140 4ZZ 0.14070 -0.01802 0.00710 0.02348 -0.10989 141 4XY 0.23743 -0.01242 -0.01317 -0.14318 -0.13265 142 4XZ 0.04401 0.03706 0.03742 -0.11680 -0.20779 143 4YZ -0.02290 -0.05949 -0.10127 -0.19899 -0.05940 144 14 C 1S 0.02929 -0.01376 0.03134 -0.01078 0.01251 145 2S 0.34005 -0.17057 0.39468 -0.13386 0.14257 146 2PX -0.06268 0.00324 -0.01369 0.00122 0.05923 147 2PY -0.00886 0.01635 0.02875 -0.06735 0.04611 148 2PZ -0.01443 -0.08035 -0.02468 0.02401 0.07932 149 3S -1.52259 -0.04474 -2.13765 0.55900 -0.49007 150 3PX -0.34018 -0.52594 -0.51523 0.03064 -0.18295 151 3PY -0.44577 0.04256 0.31627 0.34573 -0.00196 152 3PZ -0.20527 0.32631 -0.07652 0.02757 -0.27849 153 4XX -0.11342 -0.01155 0.02942 -0.00067 -0.07462 154 4YY 0.00920 -0.01785 -0.01848 -0.03733 0.19543 155 4ZZ 0.14074 0.01802 -0.00715 0.02373 -0.11002 156 4XY -0.23729 -0.01255 -0.01342 0.14306 0.13296 157 4XZ 0.04416 -0.03698 -0.03743 -0.11663 -0.20801 158 4YZ 0.02297 -0.05959 -0.10136 0.19896 0.05962 159 15 C 1S -0.05602 0.00149 -0.03661 0.02153 -0.01409 160 2S -0.71929 -0.05982 -0.54529 0.14524 -0.12256 161 2PX -0.06389 0.06362 -0.03496 0.07049 -0.00250 162 2PY -0.01500 0.02038 -0.01500 0.02122 0.09589 163 2PZ 0.08760 0.10285 0.06334 0.00064 -0.03746 164 3S 2.36849 1.38624 3.03006 -0.58363 0.45503 165 3PX 0.06957 -0.14310 0.02336 0.08795 -0.07078 166 3PY 0.03355 -1.04035 -0.96352 -0.45682 -0.74332 167 3PZ -0.79614 0.09214 -0.02340 0.20366 -0.02600 168 4XX 0.09346 -0.13602 -0.09529 0.03004 0.01165 169 4YY -0.07410 0.01150 -0.06454 -0.09215 0.01320 170 4ZZ -0.07270 0.14082 0.16985 0.09673 -0.03445 171 4XY 0.16157 0.11949 0.11190 0.02565 -0.08327 172 4XZ -0.06425 -0.16408 -0.22878 -0.04368 -0.05364 173 4YZ -0.11104 -0.04824 0.01808 0.06234 -0.16054 174 16 H 1S -0.06978 -0.32713 -0.15560 0.06265 -0.20911 175 2S -0.06438 -0.66272 -0.41781 -0.04241 -0.09369 176 17 H 1S -0.06989 0.32731 0.15574 0.06278 -0.20898 177 2S -0.06479 0.66278 0.41821 -0.04230 -0.09340 178 18 H 1S -0.29137 -0.08845 0.05383 0.24679 0.05979 179 2S -0.27528 -0.25823 -0.03648 0.25994 0.32651 180 19 H 1S 0.14533 -0.03915 -0.18416 -0.00297 0.05869 181 2S 0.06364 -0.12596 -0.15313 -0.12024 -0.08394 182 20 H 1S 0.14512 0.03906 0.18425 -0.00272 0.05765 183 2S 0.06353 0.12604 0.15322 -0.12007 -0.08486 184 21 H 1S -0.29155 0.08855 -0.05441 0.24679 0.06003 185 2S -0.27566 0.25808 0.03558 0.25993 0.32692 186 22 H 1S 0.06013 -0.18488 0.02884 -0.06288 0.06033 187 2S 0.16012 -0.21064 0.03036 -0.07886 0.02383 188 23 H 1S 0.06041 0.18474 -0.02883 -0.06295 0.06113 189 2S 0.16047 0.21054 -0.03019 -0.07881 0.02402 131 132 133 134 135 V V V V V Eigenvalues -- 1.74687 1.75981 1.79212 1.85799 1.87091 1 1 C 1S -0.00003 0.01565 -0.03388 -0.00002 -0.01133 2 2S -0.00035 0.25401 -0.49485 -0.00016 -0.05551 3 2PX -0.00008 0.02393 0.06426 -0.00004 0.05195 4 2PY 0.04441 0.00005 0.00008 0.01413 -0.00002 5 2PZ -0.00001 0.03630 0.02640 -0.00001 -0.00649 6 3S 0.00175 -1.19980 1.45399 0.00087 0.12219 7 3PX -0.00056 0.39481 -0.39984 -0.00019 0.05663 8 3PY 0.05370 0.00010 0.00014 0.01801 -0.00029 9 3PZ 0.00007 -0.03100 -0.66696 -0.00003 -0.36255 10 4XX -0.00006 0.01837 0.27097 -0.00003 0.31710 11 4YY 0.00015 -0.10159 -0.13628 0.00004 -0.36015 12 4ZZ -0.00009 0.06975 -0.12636 0.00000 0.06410 13 4XY 0.02588 -0.00003 -0.00007 0.00478 0.00019 14 4XZ 0.00010 -0.03447 0.14777 -0.00001 -0.01307 15 4YZ -0.01359 -0.00002 0.00004 -0.03400 0.00007 16 2 C 1S 0.03854 0.00793 0.00717 -0.00382 0.01153 17 2S 0.55587 0.11218 0.08818 0.02311 0.31145 18 2PX -0.15484 -0.00016 0.10872 -0.03036 0.05035 19 2PY 0.04913 -0.05801 -0.01462 0.00048 0.02996 20 2PZ -0.05757 0.03553 -0.01156 -0.02131 0.14139 21 3S -1.88055 -0.21708 0.24373 0.10268 -0.43549 22 3PX 1.14424 -0.09534 0.03697 0.33226 -0.02896 23 3PY 0.39724 0.13658 0.36986 0.07257 -0.07393 24 3PZ 0.78161 -0.28079 -0.07406 0.45514 -0.11309 25 4XX 0.01428 -0.04523 -0.14385 0.00178 -0.14888 26 4YY -0.00749 0.00734 0.06340 -0.00634 0.10859 27 4ZZ 0.01668 0.04911 0.06599 -0.00310 -0.00794 28 4XY 0.03395 0.02111 0.21673 0.02320 0.11808 29 4XZ 0.01696 0.00122 0.15220 0.01270 -0.13644 30 4YZ -0.13599 -0.00436 0.00201 -0.03484 0.18331 31 3 C 1S -0.03855 0.00796 0.00714 0.00382 0.01151 32 2S -0.55610 0.11269 0.08813 -0.02302 0.31165 33 2PX 0.15492 -0.00028 0.10880 0.03037 0.05037 34 2PY 0.04915 0.05804 0.01470 0.00050 -0.03039 35 2PZ 0.05745 0.03555 -0.01139 0.02130 0.14150 36 3S 1.88137 -0.21919 0.24275 -0.10265 -0.43647 37 3PX -1.14425 -0.09519 0.03434 -0.33243 -0.02874 38 3PY 0.39715 -0.13749 -0.37074 0.07262 0.07315 39 3PZ -0.78087 -0.28064 -0.07644 -0.45491 -0.11464 40 4XX -0.01401 -0.04518 -0.14391 -0.00169 -0.14912 41 4YY 0.00740 0.00736 0.06337 0.00622 0.10860 42 4ZZ -0.01682 0.04906 0.06594 0.00319 -0.00783 43 4XY 0.03413 -0.02118 -0.21676 0.02328 -0.11767 44 4XZ -0.01694 0.00121 0.15225 -0.01286 -0.13599 45 4YZ -0.13589 0.00444 -0.00213 -0.03482 -0.18308 46 4 H 1S -0.00016 0.08489 0.03394 -0.00008 0.02067 47 2S -0.00022 0.15241 0.08411 -0.00008 0.12509 48 5 H 1S 0.25700 -0.02480 -0.12279 0.04791 0.19733 49 2S 0.50237 -0.15879 -0.11295 0.14900 -0.00202 50 6 H 1S -0.25704 -0.02465 -0.12323 -0.04785 0.19666 51 2S -0.50251 -0.15872 -0.11410 -0.14898 -0.00245 52 7 H 1S 0.00002 0.03163 -0.22473 -0.00007 -0.27357 53 2S -0.00006 0.02052 -0.23144 -0.00005 -0.05989 54 8 O 1S -0.01112 -0.02497 0.02554 -0.00806 -0.00430 55 2S -0.20833 -0.36580 0.30724 -0.10233 -0.00544 56 2PX 0.00667 0.02729 0.04503 -0.00521 0.02907 57 2PY 0.02177 -0.02707 -0.05014 0.00545 0.03762 58 2PZ 0.01764 -0.01430 -0.04657 0.00650 -0.04525 59 3S 0.73691 1.22398 -1.16745 0.46586 0.14022 60 3PX -0.06992 -0.01692 0.01321 -0.09025 -0.00374 61 3PY 0.01141 0.38273 -0.16668 0.03751 0.01399 62 3PZ -0.10662 0.05596 0.26213 -0.08072 0.13627 63 4XX -0.02130 -0.07623 0.07595 -0.00472 -0.12400 64 4YY -0.09748 -0.13776 0.23689 -0.04809 -0.00305 65 4ZZ -0.01849 -0.03017 -0.11714 -0.01205 0.13872 66 4XY 0.04193 -0.04062 -0.16068 -0.00220 -0.08508 67 4XZ -0.01860 -0.11777 0.15162 -0.01500 -0.07348 68 4YZ 0.04685 0.02175 0.05542 0.01830 0.08293 69 9 O 1S 0.01119 -0.02496 0.02559 0.00808 -0.00434 70 2S 0.20938 -0.36576 0.30823 0.10268 -0.00510 71 2PX -0.00678 0.02735 0.04492 0.00521 0.02894 72 2PY 0.02168 0.02704 0.05004 0.00537 -0.03809 73 2PZ -0.01759 -0.01428 -0.04663 -0.00647 -0.04513 74 3S -0.74034 1.22363 -1.17068 -0.46688 0.13996 75 3PX 0.07003 -0.01710 0.01378 0.09007 -0.00321 76 3PY 0.01241 -0.38250 0.16728 0.03796 -0.01349 77 3PZ 0.10642 0.05582 0.26257 0.08054 0.13601 78 4XX 0.02155 -0.07620 0.07614 0.00469 -0.12378 79 4YY 0.09792 -0.13770 0.23731 0.04820 -0.00384 80 4ZZ 0.01853 -0.03024 -0.11711 0.01214 0.13924 81 4XY 0.04177 0.04067 0.16069 -0.00223 0.08460 82 4XZ 0.01888 -0.11782 0.15184 0.01505 -0.07306 83 4YZ 0.04708 -0.02181 -0.05529 0.01836 -0.08293 84 10 C 1S 0.01712 -0.00410 0.00508 0.01770 0.01323 85 2S 0.11594 -0.13920 0.03863 0.01750 0.13376 86 2PX -0.01701 -0.00719 0.06272 0.04299 -0.03972 87 2PY 0.02531 0.09392 -0.10512 0.10321 -0.00120 88 2PZ 0.05615 0.04231 0.09052 0.05767 -0.08588 89 3S -1.48086 0.04793 -0.30275 -1.31302 -0.41043 90 3PX 0.20220 0.11775 0.17634 0.30567 -0.02992 91 3PY -0.12606 -0.01320 0.40601 0.53362 -0.15297 92 3PZ 0.93795 0.13500 0.47485 0.65196 0.07527 93 4XX -0.06286 -0.10227 0.04179 0.07353 0.26332 94 4YY -0.01031 0.14236 -0.04195 -0.13179 -0.03441 95 4ZZ 0.05541 -0.03607 0.03466 0.02408 -0.16889 96 4XY 0.04566 0.02453 0.16096 -0.02956 -0.04682 97 4XZ -0.01744 0.00693 0.18073 0.11432 -0.19659 98 4YZ 0.00328 0.15735 0.05030 0.03155 -0.03468 99 11 C 1S -0.01712 -0.00411 0.00504 -0.01770 0.01323 100 2S -0.11597 -0.13949 0.03823 -0.01735 0.13385 101 2PX 0.01676 -0.00726 0.06281 -0.04295 -0.03975 102 2PY 0.02494 -0.09384 0.10514 0.10319 0.00095 103 2PZ -0.05643 0.04238 0.09052 -0.05782 -0.08595 104 3S 1.48141 0.04957 -0.29896 1.31336 -0.41160 105 3PX -0.20250 0.11717 0.17536 -0.30569 -0.02947 106 3PY -0.12506 0.01431 -0.40562 0.53386 0.15340 107 3PZ -0.93854 0.13397 0.47221 -0.65216 0.07585 108 4XX 0.06250 -0.10230 0.04165 -0.07334 0.26328 109 4YY 0.01080 0.14245 -0.04184 0.13174 -0.03448 110 4ZZ -0.05563 -0.03608 0.03470 -0.02419 -0.16871 111 4XY 0.04609 -0.02451 -0.16100 -0.02950 0.04670 112 4XZ 0.01705 0.00674 0.18055 -0.11437 -0.19677 113 4YZ 0.00312 -0.15730 -0.05038 0.03164 0.03449 114 12 C 1S 0.02762 -0.00160 -0.00854 0.00401 0.00630 115 2S 0.50725 -0.31133 -0.28764 -0.12691 0.07750 116 2PX -0.02851 0.12846 -0.01924 -0.03717 -0.05614 117 2PY 0.13579 -0.10980 -0.10715 -0.05721 0.05495 118 2PZ -0.13705 0.19060 0.03778 0.05339 0.03730 119 3S -0.90955 0.57627 0.84670 -0.51281 -0.12205 120 3PX -0.59681 -0.21035 -0.13634 0.30373 0.29115 121 3PY -0.60354 0.49926 1.03578 -0.60087 0.09853 122 3PZ -0.75408 -0.27242 0.06145 -0.55110 0.11956 123 4XX 0.08682 -0.01756 0.03358 -0.31116 0.15424 124 4YY 0.02221 0.01368 0.03361 0.12850 -0.11007 125 4ZZ -0.06476 0.02217 -0.02842 0.18704 0.02710 126 4XY -0.10278 -0.19840 -0.01976 0.11436 0.17323 127 4XZ -0.03267 0.10320 -0.05323 0.12154 -0.16813 128 4YZ -0.05034 -0.17142 0.10765 -0.39391 -0.14884 129 13 C 1S 0.11684 0.00444 0.00958 0.01409 -0.01519 130 2S 1.49937 0.23550 0.15399 -0.09670 -0.08419 131 2PX 0.18771 -0.05690 0.02596 0.01529 -0.03129 132 2PY -0.04717 0.24759 0.02931 -0.01923 0.01979 133 2PZ 0.03901 -0.05333 0.02560 -0.13117 0.00298 134 3S -4.80985 -0.54367 -0.55621 0.18732 0.43684 135 3PX -0.56736 -0.09752 -0.19460 -0.70967 -0.01558 136 3PY -0.93630 -0.26657 -0.12990 0.18650 -0.18171 137 3PZ -0.05060 -0.07202 -0.26681 1.21693 0.09434 138 4XX -0.06483 0.10235 -0.01109 0.15439 0.13324 139 4YY -0.02997 -0.29908 0.10369 -0.04361 -0.12695 140 4ZZ 0.14995 0.17261 -0.09494 -0.09036 0.02249 141 4XY 0.12619 -0.23921 -0.20378 -0.07296 0.09534 142 4XZ 0.12870 0.01820 -0.20957 0.25945 -0.14073 143 4YZ 0.01818 -0.27382 -0.09729 0.24784 -0.00516 144 14 C 1S -0.11688 0.00453 0.00944 -0.01411 -0.01526 145 2S -1.49989 0.23673 0.15216 0.09633 -0.08513 146 2PX -0.18796 -0.05689 0.02563 -0.01529 -0.03128 147 2PY -0.04736 -0.24748 -0.02938 -0.01913 -0.01995 148 2PZ -0.03925 -0.05329 0.02553 0.13114 0.00293 149 3S 4.81137 -0.54835 -0.55103 -0.18626 0.44074 150 3PX 0.56781 -0.09786 -0.19358 0.70993 -0.01570 151 3PY -0.93637 0.26728 0.12902 0.18645 0.18125 152 3PZ 0.05118 -0.07267 -0.26712 -1.21672 0.09541 153 4XX 0.06495 0.10229 -0.01105 -0.15451 0.13321 154 4YY 0.02920 -0.29929 0.10359 0.04354 -0.12684 155 4ZZ -0.14938 0.17292 -0.09493 0.09056 0.02237 156 4XY 0.12597 0.23889 0.20393 -0.07305 -0.09490 157 4XZ -0.12807 0.01833 -0.20973 -0.25911 -0.14086 158 4YZ 0.01824 0.27373 0.09742 0.24759 0.00529 159 15 C 1S -0.02759 -0.00161 -0.00859 -0.00399 0.00636 160 2S -0.50689 -0.31130 -0.28853 0.12746 0.07827 161 2PX 0.02883 0.12854 -0.01918 0.03712 -0.05606 162 2PY 0.13556 0.10973 0.10734 -0.05732 -0.05510 163 2PZ 0.13715 0.19056 0.03802 -0.05342 0.03738 164 3S 0.90809 0.57804 0.84949 0.51121 -0.12534 165 3PX 0.59674 -0.21128 -0.13613 -0.30375 0.29144 166 3PY -0.60162 -0.49994 -1.03728 -0.59990 -0.09789 167 3PZ 0.75376 -0.27290 0.06264 0.55125 0.11941 168 4XX -0.08708 -0.01735 0.03349 0.31121 0.15399 169 4YY -0.02218 0.01364 0.03354 -0.12844 -0.11039 170 4ZZ 0.06493 0.02204 -0.02833 -0.18716 0.02758 171 4XY -0.10235 0.19862 0.01992 0.11416 -0.17339 172 4XZ 0.03301 0.10306 -0.05335 -0.12188 -0.16788 173 4YZ -0.04979 0.17117 -0.10781 -0.39381 0.14889 174 16 H 1S -0.04256 -0.12976 -0.27924 -0.15670 0.20260 175 2S -0.15368 -0.03047 -0.18398 -0.22001 0.02931 176 17 H 1S 0.04311 -0.12948 -0.27899 0.15680 0.20249 177 2S 0.15386 -0.03005 -0.18333 0.22008 0.02939 178 18 H 1S -0.07148 0.01542 0.13121 -0.16116 0.12815 179 2S -0.11445 0.14224 0.29891 -0.17109 0.05992 180 19 H 1S 0.40379 0.03230 0.01291 0.32222 -0.07182 181 2S 0.36239 0.01717 -0.01041 0.39735 -0.00904 182 20 H 1S -0.40392 0.03250 0.01237 -0.32234 -0.07182 183 2S -0.36223 0.01734 -0.01098 -0.39737 -0.00910 184 21 H 1S 0.07119 0.01530 0.13131 0.16108 0.12865 185 2S 0.11363 0.14243 0.29916 0.17088 0.05987 186 22 H 1S -0.40039 0.02269 0.03394 0.16969 -0.21922 187 2S -0.15299 0.02447 0.01216 0.34449 -0.01608 188 23 H 1S 0.40030 0.02234 0.03436 -0.16973 -0.21886 189 2S 0.15293 0.02413 0.01209 -0.34445 -0.01557 136 137 138 139 140 V V V V V Eigenvalues -- 1.89380 1.89864 1.94415 1.96130 1.96313 1 1 C 1S 0.00001 -0.00270 0.01003 0.00012 -0.01277 2 2S 0.00007 0.03833 0.06334 0.00037 -0.03933 3 2PX 0.00005 0.02464 0.01171 0.00049 -0.06462 4 2PY 0.09351 0.00006 -0.00009 -0.08861 -0.00065 5 2PZ -0.00007 0.01396 0.01086 -0.00059 0.09070 6 3S -0.00038 -0.16603 -0.44901 -0.00319 0.36473 7 3PX 0.00039 -0.06129 0.28291 0.00235 -0.38025 8 3PY 0.20594 0.00007 -0.00002 0.06790 0.00065 9 3PZ -0.00055 -0.11037 -0.10922 -0.00563 0.89921 10 4XX 0.00028 0.25401 -0.15182 0.00134 -0.18026 11 4YY -0.00021 -0.26790 0.14222 0.00055 -0.08412 12 4ZZ -0.00007 0.01571 -0.00134 -0.00208 0.29431 13 4XY -0.06670 0.00010 -0.00023 -0.18840 -0.00146 14 4XZ -0.00021 0.10425 -0.10452 -0.00170 0.29785 15 4YZ -0.03567 -0.00009 0.00007 -0.06423 -0.00061 16 2 C 1S -0.00195 0.00909 -0.00045 -0.01890 -0.00049 17 2S -0.06779 -0.02223 0.08796 -0.28025 0.05543 18 2PX 0.02195 0.09235 -0.06286 0.10929 -0.04324 19 2PY 0.21528 -0.01381 0.01752 0.00039 -0.13984 20 2PZ -0.00017 0.11540 -0.06982 -0.02105 0.00708 21 3S -0.34073 0.08309 -0.25142 0.78319 0.00824 22 3PX 0.11940 -0.01372 -0.01045 -0.28543 0.02252 23 3PY 0.57932 0.03138 0.00546 0.25513 0.18814 24 3PZ -0.38890 0.08033 -0.28781 0.08699 0.06585 25 4XX -0.01546 0.02754 -0.10337 0.00994 0.03490 26 4YY -0.05871 0.03352 0.07687 0.02951 -0.23735 27 4ZZ 0.08186 -0.03746 -0.01151 0.00366 0.24218 28 4XY -0.24174 0.14057 -0.06263 -0.11416 0.13478 29 4XZ 0.11528 -0.08104 0.17363 -0.03597 0.04633 30 4YZ -0.10707 0.32061 -0.29387 0.03440 0.11918 31 3 C 1S 0.00195 0.00902 -0.00039 0.01890 -0.00025 32 2S 0.06806 -0.02341 0.08928 0.27886 0.05909 33 2PX -0.02194 0.09261 -0.06315 -0.10874 -0.04474 34 2PY 0.21499 0.01399 -0.01774 -0.00147 0.13993 35 2PZ 0.00043 0.11528 -0.06967 0.02113 0.00743 36 3S 0.34004 0.08897 -0.25774 -0.78261 -0.00175 37 3PX -0.11915 -0.01290 -0.01172 0.28538 0.02601 38 3PY 0.57995 -0.02996 -0.00705 0.25788 -0.18432 39 3PZ 0.38886 0.08223 -0.29016 -0.08708 0.06460 40 4XX 0.01505 0.02764 -0.10347 -0.01013 0.03477 41 4YY 0.05918 0.03375 0.07659 -0.02639 -0.23770 42 4ZZ -0.08213 -0.03759 -0.01144 -0.00704 0.24202 43 4XY -0.24192 -0.14042 0.06236 -0.11267 -0.13641 44 4XZ -0.11541 -0.08123 0.17390 0.03520 0.04686 45 4YZ -0.10711 -0.32080 0.29413 0.03498 -0.11881 46 4 H 1S 0.00030 -0.00903 0.10259 0.00367 -0.54668 47 2S 0.00016 0.08888 0.07137 0.00165 -0.25232 48 5 H 1S -0.30626 0.28882 -0.29181 -0.17503 0.05133 49 2S -0.18568 -0.11189 0.03208 -0.08560 -0.04391 50 6 H 1S 0.30657 0.28890 -0.29199 0.17536 0.05383 51 2S 0.18591 -0.11163 0.03172 0.08612 -0.04283 52 7 H 1S -0.00037 -0.06169 0.01069 -0.00222 0.37937 53 2S -0.00014 0.03701 -0.07699 -0.00115 0.20249 54 8 O 1S -0.01320 0.00779 -0.01632 -0.01398 0.01117 55 2S 0.01151 0.00703 -0.19229 0.01381 -0.00647 56 2PX -0.03038 0.01860 0.01163 0.07691 0.05653 57 2PY 0.18875 -0.00387 -0.01986 0.12025 -0.02794 58 2PZ 0.06684 0.03450 -0.05049 0.06634 0.19193 59 3S 0.17864 -0.12218 0.71097 0.23390 -0.20370 60 3PX 0.12933 0.18212 -0.17189 -0.19988 0.04664 61 3PY -0.25008 0.00777 0.20234 -0.15523 -0.02222 62 3PZ -0.13367 0.05675 0.06272 -0.12923 -0.42287 63 4XX 0.14392 -0.04564 -0.00589 0.04803 0.08498 64 4YY -0.43056 0.00349 -0.05049 -0.20188 -0.01788 65 4ZZ 0.21900 0.07874 -0.07588 0.09347 -0.04017 66 4XY 0.32664 -0.04778 -0.00970 0.02928 0.05444 67 4XZ 0.18702 -0.00881 -0.01110 0.04291 -0.07463 68 4YZ 0.00817 -0.00935 0.06409 0.00139 -0.37980 69 9 O 1S 0.01318 0.00774 -0.01626 0.01387 0.01138 70 2S -0.01159 0.00628 -0.19155 -0.01415 -0.00663 71 2PX 0.03041 0.01878 0.01139 -0.07758 0.05540 72 2PY 0.18863 0.00390 0.01991 0.11998 0.02971 73 2PZ -0.06703 0.03458 -0.05065 -0.06864 0.19088 74 3S -0.17801 -0.11934 0.70769 -0.23098 -0.20738 75 3PX -0.12937 0.18104 -0.17068 0.19973 0.04928 76 3PY -0.25010 -0.00824 -0.20190 -0.15559 0.02006 77 3PZ 0.13424 0.05622 0.06331 0.13460 -0.42084 78 4XX -0.14430 -0.04597 -0.00551 -0.04915 0.08429 79 4YY 0.43053 0.00325 -0.05016 0.20196 -0.01499 80 4ZZ -0.21863 0.07884 -0.07608 -0.09284 -0.04144 81 4XY 0.32685 0.04799 0.00942 0.02980 -0.05391 82 4XZ -0.18699 -0.00899 -0.01095 -0.04181 -0.07530 83 4YZ 0.00777 0.00931 -0.06408 -0.00342 0.37976 84 10 C 1S -0.00163 -0.00993 0.00566 0.00070 -0.00324 85 2S 0.05081 -0.28339 -0.13730 0.03649 -0.01336 86 2PX -0.01322 -0.01649 -0.02079 0.00763 0.03722 87 2PY 0.06278 0.08986 0.09745 -0.19537 0.05648 88 2PZ -0.03499 0.03360 -0.00281 0.02761 0.01005 89 3S -0.19964 0.52761 0.04021 -0.06115 0.21519 90 3PX 0.09106 -0.09343 0.01426 -0.20052 -0.02600 91 3PY -0.13272 -0.10946 -0.09028 0.47249 -0.01323 92 3PZ 0.14808 -0.28791 0.10531 -0.43204 -0.00383 93 4XX -0.04482 -0.21390 0.06223 0.09615 -0.03054 94 4YY 0.00511 0.18711 0.21739 0.04566 0.08794 95 4ZZ 0.05672 -0.05039 -0.26796 -0.16777 -0.06885 96 4XY 0.04519 -0.09916 -0.00864 -0.04672 0.10064 97 4XZ -0.04323 0.11111 -0.00037 -0.01518 0.01820 98 4YZ 0.05728 -0.08694 0.07405 -0.17733 0.17916 99 11 C 1S 0.00168 -0.00992 0.00565 -0.00068 -0.00325 100 2S -0.05034 -0.28339 -0.13745 -0.03643 -0.01405 101 2PX 0.01319 -0.01650 -0.02085 -0.00815 0.03712 102 2PY 0.06282 -0.08958 -0.09771 -0.19462 -0.05905 103 2PZ 0.03479 0.03367 -0.00283 -0.02773 0.00978 104 3S 0.19800 0.52808 0.03997 0.05891 0.21638 105 3PX -0.09112 -0.09362 0.01468 0.20086 -0.02354 106 3PY -0.13226 0.10878 0.09102 0.47204 0.01948 107 3PZ -0.14762 -0.28837 0.10584 0.43170 0.00152 108 4XX 0.04549 -0.21376 0.06210 -0.09629 -0.03177 109 4YY -0.00528 0.18709 0.21734 -0.04674 0.08734 110 4ZZ -0.05707 -0.05057 -0.26773 0.16900 -0.06668 111 4XY 0.04518 0.09937 0.00876 -0.04525 -0.10110 112 4XZ 0.04272 0.11133 -0.00057 0.01517 0.01836 113 4YZ 0.05738 0.08715 -0.07439 -0.17473 -0.18145 114 12 C 1S 0.00688 0.00072 -0.00370 -0.03405 0.00076 115 2S 0.12257 -0.05003 -0.03669 -0.51903 0.26253 116 2PX -0.02207 0.00847 -0.01688 -0.02754 -0.01708 117 2PY 0.07398 0.02292 0.07904 -0.13232 0.09143 118 2PZ 0.01197 -0.03455 0.09694 0.04009 0.05953 119 3S -0.37234 -0.19600 0.29758 1.65478 -0.41395 120 3PX 0.07975 -0.02830 0.11708 0.03621 0.05282 121 3PY -0.10651 -0.38726 0.24247 -0.20668 -0.16851 122 3PZ -0.15710 -0.22999 -0.29339 -0.07608 -0.09733 123 4XX -0.01864 -0.15288 0.04389 -0.08347 -0.01414 124 4YY -0.14074 -0.01475 -0.08309 0.40723 0.05072 125 4ZZ 0.14448 0.12043 0.10763 -0.26808 -0.00921 126 4XY 0.05848 -0.00318 0.18592 -0.09382 0.06505 127 4XZ -0.02718 0.17919 -0.06290 -0.07015 -0.10338 128 4YZ 0.01846 -0.02820 -0.23066 0.10050 -0.08624 129 13 C 1S -0.00283 0.02383 0.02064 -0.00046 -0.00895 130 2S 0.04883 -0.16107 -0.09664 0.02472 -0.04183 131 2PX 0.04455 -0.03752 -0.00141 -0.02434 -0.00023 132 2PY 0.02901 -0.10540 -0.08816 -0.11207 -0.03935 133 2PZ 0.01586 0.00913 0.00750 0.02532 0.02990 134 3S 0.04187 -0.15358 -0.25311 -0.14537 0.21283 135 3PX -0.31826 0.04833 -0.27378 0.24431 -0.00402 136 3PY -0.04639 0.28933 0.12878 0.58857 0.00987 137 3PZ 0.16357 0.12728 0.10504 -0.25047 0.03667 138 4XX 0.01834 -0.18388 -0.13974 -0.01149 0.01518 139 4YY 0.02102 0.29131 0.29818 -0.02064 0.00662 140 4ZZ -0.04932 -0.09708 -0.13190 0.05089 -0.02342 141 4XY -0.13265 0.06355 0.10167 0.23450 0.09112 142 4XZ -0.07612 0.17933 -0.04111 0.11340 -0.11795 143 4YZ -0.00133 -0.14293 -0.21546 0.17687 0.01061 144 14 C 1S 0.00279 0.02388 0.02058 0.00057 -0.00894 145 2S -0.04902 -0.16032 -0.09758 -0.02414 -0.04240 146 2PX -0.04459 -0.03748 -0.00149 0.02427 -0.00001 147 2PY 0.02900 0.10558 0.08796 -0.11264 0.03789 148 2PZ -0.01586 0.00927 0.00745 -0.02571 0.02950 149 3S -0.04092 -0.15647 -0.24965 0.14275 0.21493 150 3PX 0.31807 0.04831 -0.27302 -0.24354 -0.00670 151 3PY -0.04601 -0.28931 -0.12874 0.58873 -0.00238 152 3PZ -0.16345 0.12620 0.10554 0.24996 0.03987 153 4XX -0.01804 -0.18390 -0.13981 0.01127 0.01524 154 4YY -0.02121 0.29124 0.29821 0.02025 0.00689 155 4ZZ 0.04929 -0.09697 -0.13185 -0.05029 -0.02396 156 4XY -0.13291 -0.06385 -0.10117 0.23598 -0.08819 157 4XZ 0.07573 0.17937 -0.04110 -0.11157 -0.11919 158 4YZ -0.00144 0.14278 0.21593 0.17698 -0.00823 159 15 C 1S -0.00688 0.00065 -0.00363 0.03408 0.00120 160 2S -0.12252 -0.05097 -0.03556 0.51542 0.26911 161 2PX 0.02193 0.00831 -0.01669 0.02773 -0.01668 162 2PY 0.07384 -0.02281 -0.07919 -0.13090 -0.09305 163 2PZ -0.01195 -0.03459 0.09697 -0.04104 0.05906 164 3S 0.37284 -0.19240 0.29365 -1.65019 -0.43519 165 3PX -0.07906 -0.02807 0.11680 -0.03713 0.05212 166 3PY -0.10699 0.38697 -0.24206 -0.20859 0.16573 167 3PZ 0.15772 -0.23009 -0.29314 0.07747 -0.09633 168 4XX 0.01904 -0.15264 0.04375 0.08345 -0.01311 169 4YY 0.14042 -0.01438 -0.08352 -0.40776 0.04557 170 4ZZ -0.14438 0.11994 0.10798 0.26817 -0.00584 171 4XY 0.05813 0.00318 -0.18575 -0.09280 -0.06603 172 4XZ 0.02668 0.17894 -0.06248 0.07180 -0.10227 173 4YZ 0.01875 0.02810 0.23066 0.09901 0.08766 174 16 H 1S -0.04327 0.07889 0.02883 0.20880 -0.13168 175 2S 0.01304 0.02472 -0.03729 0.00000 0.01456 176 17 H 1S 0.04375 0.07900 0.02862 -0.20710 -0.13435 177 2S -0.01298 0.02461 -0.03721 -0.00014 0.01463 178 18 H 1S 0.13167 -0.03171 0.14746 -0.55431 -0.00541 179 2S -0.04584 -0.14997 0.05661 -0.11554 -0.02170 180 19 H 1S 0.06498 0.23207 0.24555 -0.08345 -0.03578 181 2S 0.02740 0.02899 0.01335 0.05766 -0.00010 182 20 H 1S -0.06515 0.23201 0.24538 0.08376 -0.03470 183 2S -0.02742 0.02893 0.01311 -0.05771 -0.00094 184 21 H 1S -0.13137 -0.03233 0.14811 0.55426 0.00166 185 2S 0.04600 -0.15012 0.05678 0.11577 -0.02018 186 22 H 1S 0.07045 0.14634 -0.02355 -0.07457 -0.11082 187 2S 0.11790 0.00974 -0.08316 -0.23733 0.00110 188 23 H 1S -0.07097 0.14609 -0.02343 0.07626 -0.10995 189 2S -0.11799 0.00930 -0.08295 0.23747 0.00407 141 142 143 144 145 V V V V V Eigenvalues -- 1.98887 2.01313 2.01546 2.02322 2.05921 1 1 C 1S -0.00009 -0.03851 0.00021 -0.03328 -0.02136 2 2S -0.00008 -0.27304 0.00091 -0.17161 0.06526 3 2PX -0.00026 -0.05865 0.00040 -0.05620 -0.11817 4 2PY 0.28710 -0.00047 -0.18088 -0.00096 -0.00034 5 2PZ 0.00002 0.04158 -0.00003 0.00947 -0.13654 6 3S 0.00208 1.26747 -0.00632 1.06323 0.80379 7 3PX 0.00002 -0.21508 0.00073 -0.16361 0.28786 8 3PY -0.17175 0.00030 0.08590 0.00046 0.00008 9 3PZ -0.00016 -0.43093 -0.00058 0.27585 -0.56959 10 4XX -0.00018 0.11724 0.00047 -0.10984 0.06204 11 4YY -0.00043 -0.22081 0.00106 -0.19975 0.03665 12 4ZZ 0.00056 0.10279 -0.00175 0.36420 -0.07715 13 4XY 0.59544 -0.00083 -0.32166 -0.00183 -0.00029 14 4XZ -0.00020 0.01882 0.00053 -0.07401 -0.43816 15 4YZ 0.23822 -0.00056 -0.14650 -0.00081 -0.00061 16 2 C 1S 0.00010 -0.00264 -0.00345 0.00576 0.00042 17 2S -0.11788 0.11054 0.20682 0.31594 0.13699 18 2PX -0.05773 0.21844 0.00424 0.01547 -0.01617 19 2PY 0.07303 0.00642 -0.00958 -0.11383 -0.21806 20 2PZ -0.01392 0.05428 0.08240 0.00523 -0.01411 21 3S -0.26779 0.47801 -0.86059 -0.16508 0.04706 22 3PX -0.32161 -0.42562 -0.55306 -0.05413 0.10700 23 3PY 0.12676 0.40215 0.39734 0.35872 0.23234 24 3PZ -0.56255 -0.14415 -0.93258 -0.27120 0.13992 25 4XX 0.09350 -0.12308 -0.06475 -0.10414 0.35799 26 4YY -0.08787 0.03043 0.03796 -0.12134 -0.43309 27 4ZZ -0.06275 0.13850 -0.04071 0.21528 0.13693 28 4XY -0.06802 -0.09601 -0.02816 -0.01438 0.02769 29 4XZ 0.14707 -0.36558 0.15817 0.07861 0.04101 30 4YZ -0.04005 -0.18862 0.08479 -0.14920 0.06893 31 3 C 1S -0.00012 -0.00260 0.00343 0.00586 0.00033 32 2S 0.11810 0.10955 -0.20942 0.31524 0.13426 33 2PX 0.05805 0.21831 -0.00475 0.01518 -0.01593 34 2PY 0.07326 -0.00659 -0.01081 0.11359 0.21806 35 2PZ 0.01392 0.05395 -0.08243 0.00466 -0.01444 36 3S 0.26930 0.48035 0.86009 -0.16315 0.05809 37 3PX 0.32117 -0.42463 0.55414 -0.05031 0.10839 38 3PY 0.12537 -0.40094 0.40153 -0.35646 -0.22880 39 3PZ 0.56225 -0.14169 0.93458 -0.26468 0.14447 40 4XX -0.09367 -0.12254 0.06531 -0.10364 0.35867 41 4YY 0.08748 0.03006 -0.03644 -0.12192 -0.43320 42 4ZZ 0.06344 0.13849 0.03853 0.21580 0.13675 43 4XY -0.06785 0.09613 -0.02853 0.01388 -0.02711 44 4XZ -0.14716 -0.36579 -0.15834 0.07725 0.04043 45 4YZ -0.03935 0.18880 0.08334 0.15009 -0.06914 46 4 H 1S -0.00057 -0.14163 0.00199 -0.42738 0.21688 47 2S -0.00009 0.04158 0.00058 -0.14313 0.01796 48 5 H 1S -0.15537 -0.26085 -0.15086 -0.24628 0.08940 49 2S -0.16003 -0.21282 -0.29990 -0.08198 -0.01905 50 6 H 1S 0.15441 -0.26037 0.15337 -0.24485 0.08978 51 2S 0.15959 -0.21211 0.30112 -0.07958 -0.01810 52 7 H 1S -0.00044 -0.22488 0.00100 -0.12257 -0.51865 53 2S -0.00029 -0.19380 0.00028 0.00356 -0.20164 54 8 O 1S 0.02357 -0.00462 0.00012 -0.00236 0.02095 55 2S -0.04015 0.49141 0.33034 0.22960 0.15576 56 2PX -0.22161 -0.13670 0.07778 0.06160 0.18413 57 2PY -0.16814 0.09289 0.17387 0.04809 0.01847 58 2PZ -0.10064 -0.13833 -0.00949 0.04010 0.00386 59 3S -0.44316 -0.92419 -0.89843 -0.41981 -0.65177 60 3PX 0.39408 0.09906 0.05088 -0.16890 -0.32897 61 3PY 0.06731 -0.19255 -0.29917 -0.08362 -0.22447 62 3PZ 0.17574 0.18630 0.09313 -0.13955 0.14562 63 4XX 0.02032 0.00892 0.06572 0.02177 -0.03527 64 4YY 0.08999 0.17753 -0.00875 0.08535 0.05432 65 4ZZ -0.07282 -0.00069 0.09462 -0.03849 0.08699 66 4XY 0.25552 -0.04692 -0.05237 -0.07995 -0.16914 67 4XZ 0.08352 -0.17507 -0.03935 -0.09851 0.10852 68 4YZ 0.06873 -0.01691 -0.04264 -0.16743 0.14076 69 9 O 1S -0.02357 -0.00460 -0.00012 -0.00230 0.02092 70 2S 0.04167 0.49023 -0.33350 0.22706 0.15388 71 2PX 0.22167 -0.13711 -0.07832 0.06060 0.18411 72 2PY -0.16843 -0.09216 0.17447 -0.04627 -0.01795 73 2PZ 0.10050 -0.13863 0.00937 0.03999 0.00370 74 3S 0.43987 -0.92175 0.90503 -0.41438 -0.64608 75 3PX -0.39428 0.09912 -0.04932 -0.16827 -0.33008 76 3PY 0.06810 0.19154 -0.30062 0.08108 0.22300 77 3PZ -0.17552 0.18668 -0.09244 -0.13968 0.14562 78 4XX -0.02026 0.00879 -0.06590 0.02132 -0.03560 79 4YY -0.08962 0.17765 0.00767 0.08581 0.05406 80 4ZZ 0.07288 -0.00116 -0.09439 -0.03954 0.08677 81 4XY 0.25594 0.04651 -0.05331 0.07935 0.16902 82 4XZ -0.08378 -0.17508 0.04033 -0.09794 0.10848 83 4YZ 0.06897 0.01649 -0.04405 0.16704 -0.14136 84 10 C 1S -0.00521 -0.00912 -0.01024 0.01045 0.00449 85 2S -0.16793 -0.05600 -0.45364 0.05550 0.13641 86 2PX 0.02957 -0.00743 0.03178 -0.05727 -0.02367 87 2PY -0.01967 0.04920 0.08811 -0.13728 -0.01501 88 2PZ 0.06782 0.00314 0.12966 -0.01314 -0.02544 89 3S 0.57479 0.51144 1.61243 -0.49375 0.02036 90 3PX -0.16687 0.06242 -0.23883 0.05834 0.04209 91 3PY -0.11661 0.02317 -0.72241 0.12450 0.02152 92 3PZ -0.43386 -0.10668 -0.72453 0.10833 0.06467 93 4XX 0.01745 -0.04488 -0.01198 0.14836 0.13733 94 4YY -0.03029 0.03374 -0.09879 -0.15913 -0.07006 95 4ZZ -0.00115 0.00297 0.12484 0.04511 -0.03685 96 4XY -0.07727 0.07085 -0.07029 -0.17820 0.00403 97 4XZ 0.00847 0.01068 0.03042 -0.10582 0.00921 98 4YZ -0.00839 0.22010 0.09844 -0.31578 0.15621 99 11 C 1S 0.00519 -0.00910 0.01017 0.01053 0.00449 100 2S 0.16766 -0.05594 0.45296 0.05947 0.13582 101 2PX -0.02961 -0.00742 -0.03122 -0.05749 -0.02358 102 2PY -0.01979 -0.04923 0.08696 0.13809 0.01490 103 2PZ -0.06777 0.00326 -0.12942 -0.01428 -0.02510 104 3S -0.57385 0.51056 -1.60957 -0.50824 0.02269 105 3PX 0.16700 0.06258 0.23805 0.06048 0.04192 106 3PY -0.11676 -0.02385 -0.72113 -0.13078 -0.02151 107 3PZ 0.43370 -0.10616 0.72400 0.11481 0.06381 108 4XX -0.01762 -0.04495 0.01074 0.14859 0.13713 109 4YY 0.03052 0.03373 0.10034 -0.15835 -0.07028 110 4ZZ 0.00108 0.00298 -0.12540 0.04398 -0.03655 111 4XY -0.07737 -0.07091 -0.07178 0.17748 -0.00431 112 4XZ -0.00841 0.01089 -0.02957 -0.10612 0.00984 113 4YZ -0.00875 -0.21999 0.09602 0.31664 -0.15607 114 12 C 1S -0.00061 0.01473 0.00630 0.00003 0.00464 115 2S -0.18406 0.45742 -0.19161 -0.51683 0.22356 116 2PX 0.04814 0.06382 0.13137 -0.00084 0.08249 117 2PY -0.06248 0.08307 -0.04381 -0.17192 0.04153 118 2PZ 0.07028 0.05216 0.12494 -0.05473 0.09111 119 3S 0.44549 -1.01815 0.65351 0.78109 -0.39768 120 3PX -0.18165 -0.21362 -0.51762 -0.00195 -0.05780 121 3PY 0.10485 -0.38747 0.61592 0.64000 -0.20645 122 3PZ 0.04646 0.00716 -0.13152 0.17889 -0.02571 123 4XX 0.04946 0.01169 0.16371 0.04216 -0.02422 124 4YY 0.07499 0.08624 -0.13748 -0.07896 0.10088 125 4ZZ -0.09553 -0.10913 -0.00864 0.04634 -0.08258 126 4XY -0.17686 -0.05887 -0.26670 0.03993 0.03972 127 4XZ 0.08089 0.05960 0.16214 0.13555 0.05248 128 4YZ -0.01993 -0.03135 -0.12987 0.06021 -0.09171 129 13 C 1S -0.00109 0.00143 0.01899 0.01327 -0.00757 130 2S -0.28220 -0.11382 -0.29323 -0.03721 -0.18253 131 2PX -0.10836 0.05565 -0.18718 -0.06190 -0.01913 132 2PY -0.01499 -0.06352 0.02666 0.03874 -0.05942 133 2PZ -0.04206 -0.01771 -0.10351 -0.03008 -0.00685 134 3S 0.41126 0.30503 -0.32905 -0.27902 0.28943 135 3PX 0.47130 0.10150 0.56377 -0.00084 0.15117 136 3PY 0.23145 0.07740 -0.01806 -0.06413 0.08686 137 3PZ -0.19366 0.08518 -0.35658 -0.03855 0.13944 138 4XX 0.00093 -0.11592 -0.02671 0.07252 0.02112 139 4YY -0.04577 0.12620 -0.08956 0.02539 0.04504 140 4ZZ 0.07356 -0.01297 0.14709 -0.06864 -0.07481 141 4XY 0.10734 -0.05000 0.12086 -0.09248 -0.00896 142 4XZ 0.13485 0.10841 0.22107 0.12261 0.09119 143 4YZ -0.04284 0.09992 -0.22002 -0.13526 -0.02470 144 14 C 1S 0.00110 0.00144 -0.01909 0.01307 -0.00751 145 2S 0.28205 -0.11356 0.29408 -0.03511 -0.18179 146 2PX 0.10847 0.05580 0.18768 -0.06029 -0.01907 147 2PY -0.01490 0.06354 0.02675 -0.03853 0.05951 148 2PZ 0.04205 -0.01769 0.10379 -0.02917 -0.00691 149 3S -0.41082 0.30472 0.33035 -0.27395 0.28576 150 3PX -0.47115 0.10073 -0.56431 -0.00513 0.14960 151 3PY 0.23150 -0.07700 -0.01820 0.06368 -0.08615 152 3PZ 0.19380 0.08580 0.35633 -0.03520 0.13950 153 4XX -0.00121 -0.11580 0.02614 0.07280 0.02113 154 4YY 0.04608 0.12619 0.08916 0.02613 0.04490 155 4ZZ -0.07361 -0.01306 -0.14635 -0.06993 -0.07470 156 4XY 0.10747 0.05000 0.11994 0.09358 0.00863 157 4XZ -0.13485 0.10830 -0.22292 0.12076 0.09081 158 4YZ -0.04281 -0.10002 -0.22099 0.13329 0.02463 159 15 C 1S 0.00064 0.01474 -0.00638 0.00002 0.00456 160 2S 0.18489 0.45738 0.19503 -0.51457 0.22234 161 2PX -0.04807 0.06355 -0.13168 -0.00181 0.08208 162 2PY -0.06259 -0.08317 -0.04522 0.17153 -0.04174 163 2PZ -0.07022 0.05212 -0.12459 -0.05586 0.09121 164 3S -0.44727 -1.01849 -0.65677 0.77329 -0.39295 165 3PX 0.18131 -0.21270 0.51867 0.00219 -0.05655 166 3PY 0.10496 0.38786 0.61982 -0.63403 0.20517 167 3PZ -0.04641 0.00722 0.13007 0.18049 -0.02652 168 4XX -0.04962 0.01188 -0.16413 0.04056 -0.02361 169 4YY -0.07472 0.08615 0.13795 -0.07762 0.10050 170 4ZZ 0.09543 -0.10910 0.00856 0.04641 -0.08252 171 4XY -0.17694 0.05857 -0.26650 -0.04219 -0.04022 172 4XZ -0.08079 0.05927 -0.16365 0.13428 0.05174 173 4YZ -0.01970 0.03167 -0.12927 -0.06154 0.09249 174 16 H 1S 0.04968 -0.17128 -0.03664 0.27145 -0.08766 175 2S 0.11046 -0.01406 0.22804 -0.09319 0.00326 176 17 H 1S -0.04999 -0.17147 0.03459 0.27183 -0.08808 177 2S -0.11053 -0.01423 -0.22726 -0.09516 0.00336 178 18 H 1S -0.10084 -0.02999 0.15691 0.11971 -0.05002 179 2S 0.03320 -0.01614 0.14257 0.11955 -0.03535 180 19 H 1S -0.07765 -0.02702 -0.01591 0.12870 0.04148 181 2S -0.10539 -0.02564 -0.16162 -0.00593 0.01906 182 20 H 1S 0.07763 -0.02688 0.01467 0.12867 0.04171 183 2S 0.10531 -0.02545 0.16155 -0.00460 0.01938 184 21 H 1S 0.10098 -0.02995 -0.15780 0.11833 -0.04983 185 2S -0.03311 -0.01633 -0.14338 0.11834 -0.03567 186 22 H 1S -0.07532 0.12373 -0.18260 0.04168 0.00620 187 2S -0.14405 -0.06787 -0.17580 0.03187 0.00139 188 23 H 1S 0.07548 0.12395 0.18190 0.04327 0.00642 189 2S 0.14392 -0.06761 0.17563 0.03348 0.00146 146 147 148 149 150 V V V V V Eigenvalues -- 2.07780 2.09876 2.11356 2.18128 2.18377 1 1 C 1S 0.01862 -0.00011 0.00407 0.00044 -0.03078 2 2S 0.03141 0.00026 -0.22069 0.00592 -0.43037 3 2PX 0.05171 -0.00050 0.08209 0.00003 -0.00008 4 2PY 0.00020 0.03416 0.00008 0.05470 0.00077 5 2PZ 0.01719 -0.00027 0.03871 -0.00006 0.00804 6 3S -0.51287 0.00307 0.03363 -0.01536 1.07704 7 3PX -0.07733 0.00114 -0.42103 0.00892 -0.65765 8 3PY -0.00027 -0.09429 -0.00018 0.02350 0.00023 9 3PZ 0.25622 -0.00220 0.06375 0.00627 -0.43031 10 4XX -0.00231 0.00013 0.11604 -0.00514 0.36734 11 4YY 0.11653 -0.00065 0.18303 -0.00357 0.27676 12 4ZZ -0.11506 0.00051 -0.30109 0.00874 -0.64625 13 4XY 0.00008 -0.02033 0.00008 0.21581 0.00315 14 4XZ 0.14177 -0.00137 0.25573 -0.00261 0.21015 15 4YZ 0.00078 0.23770 0.00069 -0.44896 -0.00580 16 2 C 1S 0.00569 -0.02900 0.00772 0.02832 0.02986 17 2S 0.00698 -0.76574 -0.02462 0.45239 0.64693 18 2PX -0.09117 0.11885 0.03420 0.15762 0.04937 19 2PY 0.00960 -0.02332 0.03319 0.03421 -0.21225 20 2PZ -0.02847 -0.09444 -0.00301 0.19349 0.08863 21 3S -0.24090 2.89768 -0.16004 -1.88815 -0.69481 22 3PX 0.25297 0.01887 -0.13962 -0.99287 -0.27084 23 3PY -0.14817 -0.69947 -0.10350 1.05532 0.46162 24 3PZ 0.14114 1.03938 -0.05017 -1.15941 -0.56116 25 4XX 0.01029 0.16414 0.00852 -0.06456 0.16138 26 4YY 0.01729 0.00117 0.04622 0.00667 -0.24318 27 4ZZ -0.03177 -0.03655 -0.02890 0.09605 0.08613 28 4XY 0.06260 -0.14661 0.05308 0.18331 0.08641 29 4XZ 0.01725 -0.17529 -0.13921 -0.41762 -0.15486 30 4YZ 0.10750 0.08410 -0.01959 -0.15610 -0.11111 31 3 C 1S 0.00585 0.02889 0.00781 -0.02914 0.02905 32 2S 0.01138 0.76550 -0.02219 -0.46996 0.63399 33 2PX -0.09168 -0.11813 0.03402 -0.15900 0.04495 34 2PY -0.00960 -0.02250 -0.03321 0.02831 0.21319 35 2PZ -0.02788 0.09474 -0.00260 -0.19590 0.08322 36 3S -0.25725 -2.89291 -0.16835 1.90614 -0.64183 37 3PX 0.25260 -0.02028 -0.14009 0.99991 -0.24326 38 3PY 0.14395 -0.70206 0.10128 1.06768 -0.43199 39 3PZ 0.13503 -1.03909 -0.05297 1.17444 -0.52822 40 4XX 0.00930 -0.16271 0.00795 0.05977 0.16313 41 4YY 0.01747 -0.00291 0.04625 0.00020 -0.24327 42 4ZZ -0.03157 0.03711 -0.02861 -0.09831 0.08341 43 4XY -0.06339 -0.14598 -0.05370 0.18546 -0.08147 44 4XZ 0.01792 0.17488 -0.13931 0.42185 -0.14300 45 4YZ -0.10703 0.08400 0.01996 -0.15881 0.10679 46 4 H 1S 0.04602 0.00016 0.11308 -0.00431 0.31248 47 2S -0.04620 0.00032 -0.02948 0.00024 -0.02120 48 5 H 1S 0.16221 0.01955 0.03459 -0.15572 -0.06520 49 2S 0.11952 0.13995 0.01739 -0.48758 -0.23085 50 6 H 1S 0.16206 -0.02006 0.03462 0.15710 -0.06076 51 2S 0.11862 -0.14137 0.01690 0.49410 -0.21705 52 7 H 1S 0.22717 -0.00189 0.24587 -0.00038 0.05414 53 2S 0.11540 -0.00091 0.09597 0.00096 -0.06342 54 8 O 1S 0.00551 -0.00815 0.00312 0.02016 0.01598 55 2S -0.23168 -0.33098 -0.12545 -0.13750 -0.13247 56 2PX 0.02435 0.08214 -0.09787 0.11887 -0.04537 57 2PY -0.04995 -0.03825 -0.07312 -0.09685 -0.11926 58 2PZ 0.01654 -0.01085 -0.01551 0.13650 -0.04373 59 3S 0.32783 1.09966 0.17044 -0.60087 0.02819 60 3PX 0.00278 -0.45977 0.07952 0.11825 -0.23556 61 3PY 0.07814 0.17741 0.05976 -0.03190 0.03112 62 3PZ -0.03359 -0.04584 -0.07416 -0.14766 -0.00224 63 4XX 0.09907 -0.04767 0.09317 0.17801 0.19198 64 4YY -0.07678 -0.12052 -0.02471 -0.04057 -0.01870 65 4ZZ -0.07080 0.03015 -0.08793 -0.12887 -0.15264 66 4XY 0.06339 -0.01756 0.07987 0.13654 -0.01535 67 4XZ -0.01981 -0.05382 -0.03815 0.16522 -0.15190 68 4YZ -0.03453 0.11050 -0.03137 -0.27184 -0.04679 69 9 O 1S 0.00555 0.00819 0.00314 -0.02060 0.01540 70 2S -0.22979 0.33379 -0.12471 0.14073 -0.12835 71 2PX 0.02409 -0.08167 -0.09781 -0.11769 -0.04862 72 2PY 0.04968 -0.03886 0.07302 -0.09995 0.11632 73 2PZ 0.01677 0.01063 -0.01525 -0.13527 -0.04748 74 3S 0.32145 -1.10590 0.16764 0.60077 0.04503 75 3PX 0.00511 0.45916 0.08047 -0.11157 -0.23879 76 3PY -0.07703 0.17902 -0.05933 -0.03141 -0.03190 77 3PZ -0.03355 0.04724 -0.07434 0.14749 0.00183 78 4XX 0.09929 0.04675 0.09351 -0.18319 0.18714 79 4YY -0.07617 0.12135 -0.02448 0.04104 -0.01757 80 4ZZ -0.07084 -0.02910 -0.08819 0.13284 -0.14910 81 4XY -0.06335 -0.01661 -0.07982 0.13608 0.01920 82 4XZ -0.01947 0.05420 -0.03801 -0.16099 -0.15669 83 4YZ 0.03532 0.10989 0.03198 -0.27309 0.03946 84 10 C 1S 0.02663 -0.00207 0.00623 -0.01252 -0.00542 85 2S 0.33908 -0.27364 0.33450 -0.21083 -0.23004 86 2PX -0.00506 0.02691 -0.01678 0.00076 -0.01296 87 2PY -0.08326 0.04696 -0.14011 0.00270 0.03796 88 2PZ -0.04491 0.14372 -0.03885 0.06307 0.04089 89 3S -0.86653 0.88087 -0.15056 0.61088 -0.03134 90 3PX 0.17034 -0.03779 -0.03052 -0.03728 -0.03293 91 3PY 0.02455 -0.07601 0.18932 -0.36391 -0.16906 92 3PZ 0.54101 -0.35709 0.12219 -0.17832 -0.16920 93 4XX 0.23711 -0.08540 0.23562 -0.01494 -0.00661 94 4YY -0.02920 -0.10233 -0.29360 -0.02236 0.03544 95 4ZZ -0.17590 0.13822 0.10192 0.02620 -0.01686 96 4XY -0.00478 0.06105 -0.03393 0.08992 -0.07526 97 4XZ -0.20400 0.23214 0.11781 0.02035 -0.08734 98 4YZ 0.11681 -0.04114 0.09900 -0.01208 -0.15305 99 11 C 1S 0.02664 0.00187 0.00622 0.01268 -0.00504 100 2S 0.34062 0.27079 0.33513 0.21755 -0.22385 101 2PX -0.00523 -0.02689 -0.01681 -0.00041 -0.01298 102 2PY 0.08361 0.04592 0.14027 0.00397 -0.03790 103 2PZ -0.04562 -0.14344 -0.03934 -0.06422 0.03924 104 3S -0.87265 -0.87323 -0.15087 -0.61065 -0.05174 105 3PX 0.17097 0.03699 -0.03095 0.03813 -0.03100 106 3PY -0.02521 -0.07558 -0.18888 -0.36860 0.15773 107 3PZ 0.54347 0.35297 0.12237 0.18337 -0.16281 108 4XX 0.23741 0.08319 0.23598 0.01548 -0.00634 109 4YY -0.02861 0.10334 -0.29324 0.02094 0.03586 110 4ZZ -0.17656 -0.13739 0.10140 -0.02561 -0.01733 111 4XY 0.00484 0.06080 0.03384 0.08783 0.07786 112 4XZ -0.20556 -0.23097 0.11721 -0.01795 -0.08787 113 4YZ -0.11680 -0.04081 -0.09920 -0.01635 0.15265 114 12 C 1S -0.01129 -0.02597 0.00400 0.00997 -0.00944 115 2S -0.18436 -0.37085 -0.02304 0.02924 -0.20614 116 2PX 0.08780 -0.08559 0.05780 0.05964 -0.05141 117 2PY 0.02357 0.05585 -0.03371 -0.01786 -0.04141 118 2PZ 0.17770 0.06281 0.09849 0.07725 -0.07972 119 3S 0.92623 1.45343 -0.02924 -0.21217 0.36586 120 3PX -0.21461 0.33197 0.21421 -0.10048 0.12115 121 3PY 0.52967 0.36916 -0.22191 -0.00235 0.18725 122 3PZ 0.11556 -0.31037 -0.10781 -0.15621 0.08598 123 4XX 0.35973 0.22435 -0.07064 0.01347 -0.09746 124 4YY -0.18799 -0.14067 0.13504 -0.02334 0.01639 125 4ZZ -0.09873 -0.00945 -0.08628 0.01682 0.09518 126 4XY -0.17889 0.11095 0.08094 -0.05907 0.12946 127 4XZ 0.04839 -0.24324 0.06838 -0.04750 -0.00518 128 4YZ 0.06482 -0.28382 -0.07496 -0.05087 -0.06208 129 13 C 1S 0.02154 0.01298 -0.00923 -0.01413 0.00362 130 2S -0.34246 0.04364 -0.06428 -0.29532 0.12204 131 2PX -0.08360 -0.04438 0.00266 -0.05959 0.01118 132 2PY -0.08872 -0.04296 -0.01199 -0.01067 0.03236 133 2PZ -0.11475 -0.02486 0.03435 -0.01133 0.00177 134 3S -0.23404 -0.72695 0.22048 0.72593 -0.15376 135 3PX 0.28064 -0.20106 -0.15639 0.30250 -0.01515 136 3PY 0.19457 -0.09872 0.03555 0.25917 -0.08685 137 3PZ -0.14636 -0.12912 0.42364 0.00763 -0.19020 138 4XX -0.08183 -0.03384 0.28312 0.01700 -0.23794 139 4YY 0.25263 -0.07718 -0.02939 -0.03456 -0.02254 140 4ZZ -0.09724 0.12747 -0.28087 0.05042 0.25472 141 4XY -0.27408 0.19904 0.16429 0.08783 -0.06505 142 4XZ 0.16640 -0.11243 0.19487 0.06020 -0.09706 143 4YZ 0.15339 -0.08834 -0.29433 -0.08435 0.05427 144 14 C 1S 0.02142 -0.01311 -0.00925 0.01403 0.00397 145 2S -0.34320 -0.04238 -0.06419 0.29165 0.13000 146 2PX -0.08330 0.04492 0.00274 0.05924 0.01292 147 2PY 0.08856 -0.04320 0.01182 -0.00976 -0.03258 148 2PZ -0.11455 0.02537 0.03435 0.01125 0.00220 149 3S -0.22755 0.72974 0.22098 -0.72134 -0.17150 150 3PX 0.28157 0.20107 -0.15584 -0.30201 -0.02336 151 3PY -0.19597 -0.09797 -0.03555 0.25675 0.09338 152 3PZ -0.14522 0.12927 0.42408 -0.00204 -0.19022 153 4XX -0.08154 0.03341 0.28334 -0.01027 -0.23866 154 4YY 0.25300 0.07610 -0.02915 0.03529 -0.02156 155 4ZZ -0.09796 -0.12639 -0.28140 -0.05767 0.25356 156 4XY 0.27516 0.19818 -0.16362 0.08603 0.06705 157 4XZ 0.16701 0.11158 0.19510 -0.05721 -0.09875 158 4YZ -0.15378 -0.08858 0.29393 -0.08252 -0.05637 159 15 C 1S -0.01112 0.02615 0.00404 -0.00970 -0.00970 160 2S -0.18190 0.37401 -0.02253 -0.02407 -0.20609 161 2PX 0.08838 0.08530 0.05805 -0.05815 -0.05304 162 2PY -0.02332 0.05564 0.03394 -0.01888 0.04071 163 2PZ 0.17742 -0.06392 0.09835 -0.07489 -0.08195 164 3S 0.91658 -1.46465 -0.03135 0.20309 0.36908 165 3PX -0.21631 -0.33239 0.21317 0.09739 0.12448 166 3PY -0.52648 0.37363 0.22161 0.00236 -0.18530 167 3PZ 0.11684 0.31014 -0.10676 0.15407 0.08986 168 4XX 0.35836 -0.22621 -0.07124 -0.01065 -0.09806 169 4YY -0.18705 0.14169 0.13530 0.02290 0.01734 170 4ZZ -0.09874 0.00987 -0.08616 -0.01945 0.09457 171 4XY 0.17917 0.11044 -0.08052 -0.05549 -0.13131 172 4XZ 0.04956 0.24307 0.06911 0.04762 -0.00390 173 4YZ -0.06626 -0.28356 0.07395 -0.05254 0.06097 174 16 H 1S 0.05628 -0.15380 -0.10727 -0.02369 0.17774 175 2S -0.12322 0.05463 -0.00382 0.06294 0.03201 176 17 H 1S 0.05721 0.15308 -0.10680 0.01874 0.17819 177 2S -0.12367 -0.05378 -0.00376 -0.06389 0.02985 178 18 H 1S 0.11467 0.05351 -0.14772 0.02662 0.01550 179 2S 0.15958 -0.08863 -0.08779 0.03769 0.01597 180 19 H 1S -0.03977 -0.01070 0.38510 -0.04534 -0.18806 181 2S -0.01012 0.01246 0.04931 -0.05431 -0.01555 182 20 H 1S -0.03980 0.00974 0.38527 0.05088 -0.18697 183 2S -0.01012 -0.01255 0.04946 0.05464 -0.01416 184 21 H 1S 0.11416 -0.05370 -0.14771 -0.02706 0.01446 185 2S 0.15987 0.08785 -0.08725 -0.03814 0.01445 186 22 H 1S 0.31306 0.06306 -0.25205 0.02915 0.12857 187 2S 0.07884 -0.08016 -0.08681 -0.07639 0.01633 188 23 H 1S 0.31292 -0.06365 -0.25232 -0.03273 0.12791 189 2S 0.07944 0.07986 -0.08660 0.07582 0.01838 151 152 153 154 155 V V V V V Eigenvalues -- 2.23782 2.26188 2.27815 2.27958 2.31624 1 1 C 1S 0.00000 -0.02076 0.00194 -0.00005 -0.00001 2 2S 0.00030 -0.16666 -0.25765 0.00066 0.00025 3 2PX -0.00005 -0.04604 0.09852 -0.00045 -0.00010 4 2PY 0.01202 0.00000 0.00000 -0.00287 0.00340 5 2PZ -0.00004 0.00942 0.03885 -0.00016 -0.00011 6 3S -0.00036 0.59078 0.04385 0.00100 0.00001 7 3PX 0.00043 -0.13844 -0.11241 0.00008 -0.00025 8 3PY -0.02058 -0.00003 0.00003 0.01962 -0.07512 9 3PZ 0.00012 -0.51495 -0.29626 0.00045 0.00072 10 4XX -0.00011 0.09821 -0.16341 0.00082 0.00058 11 4YY -0.00025 0.13509 0.16092 -0.00041 -0.00008 12 4ZZ 0.00033 -0.25354 0.02494 -0.00051 -0.00047 13 4XY -0.06908 0.00014 -0.00009 -0.02995 -0.01262 14 4XZ -0.00030 0.12521 0.41497 -0.00141 -0.00083 15 4YZ 0.30644 -0.00040 0.00095 0.18061 0.26779 16 2 C 1S 0.01492 0.00356 0.01781 0.01595 -0.00405 17 2S 0.27135 0.31977 0.13348 0.31315 0.15429 18 2PX 0.02225 0.03426 -0.07131 0.03371 0.05154 19 2PY 0.03744 -0.14740 -0.10645 0.01089 -0.00849 20 2PZ 0.05500 0.06918 -0.01750 0.03523 0.07481 21 3S -0.87096 -0.06627 -0.34141 -1.37749 -0.27130 22 3PX -0.17271 -0.29417 -0.21143 -0.07771 -0.39869 23 3PY 0.18036 0.40610 0.11566 0.43398 0.34155 24 3PZ -0.28361 -0.23747 -0.05291 -0.47109 -0.22021 25 4XX -0.07199 0.00458 -0.28155 -0.07756 -0.09081 26 4YY -0.03117 -0.19722 -0.10248 -0.01270 0.01283 27 4ZZ 0.09178 0.16864 0.42913 0.05050 0.04865 28 4XY -0.17040 -0.08317 -0.13989 -0.15321 -0.14670 29 4XZ -0.19333 -0.05485 -0.02370 0.02657 -0.22280 30 4YZ 0.09613 -0.03731 0.00919 0.13022 0.07099 31 3 C 1S -0.01498 0.00366 0.01769 -0.01606 0.00401 32 2S -0.27212 0.32105 0.13111 -0.31289 -0.15383 33 2PX -0.02220 0.03443 -0.07162 -0.03305 -0.05176 34 2PY 0.03723 0.14730 0.10658 0.01057 -0.00865 35 2PZ -0.05502 0.06936 -0.01771 -0.03486 -0.07480 36 3S 0.87236 -0.07268 -0.33153 1.37938 0.27125 37 3PX 0.17292 -0.29500 -0.21120 0.07853 0.39963 38 3PY 0.18061 -0.40807 -0.11292 0.43335 0.34166 39 3PZ 0.28441 -0.23962 -0.04969 0.47059 0.21998 40 4XX 0.07214 0.00439 -0.28104 0.07964 0.09152 41 4YY 0.03121 -0.19729 -0.10228 0.01282 -0.01265 42 4ZZ -0.09197 0.16885 0.42871 -0.05317 -0.04995 43 4XY -0.17044 0.08385 0.13825 -0.15407 -0.14735 44 4XZ 0.19339 -0.05505 -0.02373 -0.02641 0.22282 45 4YZ 0.09604 0.03677 -0.00806 0.13049 0.07123 46 4 H 1S -0.00011 0.17709 -0.00136 0.00025 0.00024 47 2S -0.00001 0.09393 0.15809 -0.00053 -0.00043 48 5 H 1S 0.04532 -0.13430 -0.09909 0.01124 -0.03292 49 2S -0.06048 -0.12892 0.02341 -0.07274 -0.17665 50 6 H 1S -0.04527 -0.13418 -0.09925 -0.01100 0.03311 51 2S 0.06064 -0.12939 0.02371 0.07217 0.17653 52 7 H 1S -0.00021 -0.03450 0.21445 -0.00089 -0.00037 53 2S 0.00000 -0.19418 -0.13962 0.00028 0.00050 54 8 O 1S 0.01239 0.00443 -0.00622 0.00405 0.01622 55 2S -0.03716 -0.00622 -0.18275 0.11928 -0.13096 56 2PX 0.06430 -0.03391 -0.06765 -0.03154 0.09284 57 2PY -0.05314 -0.03878 -0.05777 -0.02368 -0.06828 58 2PZ 0.02213 -0.04179 -0.02254 0.01170 0.02144 59 3S -0.28148 -0.04372 0.43543 -0.47595 -0.11630 60 3PX 0.01146 -0.09551 -0.00016 0.18717 -0.12821 61 3PY 0.01955 0.01341 0.15665 -0.03154 0.01857 62 3PZ 0.11935 0.05737 -0.08969 0.06477 0.08294 63 4XX -0.02308 -0.11914 -0.39502 -0.04572 0.02174 64 4YY 0.06202 -0.00275 -0.02992 0.08231 0.00967 65 4ZZ -0.02277 0.12703 0.36571 -0.01488 -0.00405 66 4XY -0.08491 -0.00333 0.07760 -0.07119 -0.08461 67 4XZ 0.15863 0.00948 0.30417 0.16195 0.12767 68 4YZ 0.12187 0.04294 0.14726 0.05220 0.12171 69 9 O 1S -0.01240 0.00446 -0.00626 -0.00399 -0.01623 70 2S 0.03761 -0.00578 -0.18343 -0.11794 0.13137 71 2PX -0.06423 -0.03387 -0.06741 0.03198 -0.09281 72 2PY -0.05327 0.03885 0.05746 -0.02397 -0.06824 73 2PZ -0.02207 -0.04172 -0.02259 -0.01164 -0.02134 74 3S 0.28059 -0.04591 0.43868 0.47247 0.11545 75 3PX -0.01112 -0.09484 -0.00148 -0.18764 0.12815 76 3PY 0.01975 -0.01320 -0.15667 -0.03035 0.01878 77 3PZ -0.11918 0.05783 -0.09031 -0.06395 -0.08305 78 4XX 0.02300 -0.11934 -0.39453 0.04845 -0.02044 79 4YY -0.06199 -0.00239 -0.03054 -0.08216 -0.00983 80 4ZZ 0.02285 0.12704 0.36573 0.01241 0.00273 81 4XY -0.08481 0.00360 -0.07832 -0.07053 -0.08428 82 4XZ -0.15864 0.01019 0.30289 -0.16440 -0.12854 83 4YZ 0.12187 -0.04328 -0.14685 0.05329 0.12285 84 10 C 1S -0.00645 -0.00852 -0.00406 0.02786 -0.00798 85 2S -0.14669 -0.39038 0.05295 0.38597 -0.16283 86 2PX -0.02358 0.01845 -0.03667 -0.07358 0.01228 87 2PY 0.03851 0.09376 -0.00208 0.07279 -0.00436 88 2PZ -0.03580 0.09666 -0.04461 -0.05622 -0.06039 89 3S 1.49879 0.43424 0.04394 -2.98838 1.42060 90 3PX -0.45445 0.09475 -0.01724 0.60736 0.09493 91 3PY -0.53387 -0.04609 0.07600 1.03328 -0.66634 92 3PZ -0.43595 -0.27042 0.05804 1.62236 -0.78024 93 4XX 0.25720 -0.27239 0.05788 0.14935 -0.08210 94 4YY 0.02015 0.19180 -0.01999 -0.07025 0.03888 95 4ZZ -0.20373 0.09441 -0.05056 -0.11107 0.12734 96 4XY 0.19467 0.04847 -0.05952 0.39447 -0.33790 97 4XZ 0.20465 -0.14842 0.11362 -0.06752 -0.35516 98 4YZ -0.02489 -0.02056 -0.03427 -0.03756 0.18210 99 11 C 1S 0.00643 -0.00845 -0.00427 -0.02784 0.00776 100 2S 0.14695 -0.38945 0.04994 -0.38773 0.15985 101 2PX 0.02364 0.01820 -0.03607 0.07398 -0.01334 102 2PY 0.03857 -0.09394 0.00270 0.07242 -0.00658 103 2PZ 0.03573 0.09655 -0.04399 0.05698 0.06067 104 3S -1.49782 0.42613 0.06497 2.98869 -1.41442 105 3PX 0.45444 0.09648 -0.02161 -0.60659 -0.09762 106 3PY -0.53451 0.04357 -0.06885 1.03440 -0.66524 107 3PZ 0.43569 -0.26586 0.04614 -1.62319 0.77785 108 4XX -0.25740 -0.27196 0.05661 -0.15018 0.08123 109 4YY -0.02047 0.19172 -0.01957 0.07098 -0.03507 110 4ZZ 0.20419 0.09403 -0.04958 0.11129 -0.13116 111 4XY 0.19453 -0.04951 0.06240 0.39401 -0.33510 112 4XZ -0.20465 -0.14865 0.11415 0.06623 0.36065 113 4YZ -0.02509 0.02073 0.03412 -0.03772 0.18219 114 12 C 1S -0.00549 0.00529 0.00973 0.03396 -0.00906 115 2S -0.41032 0.13806 -0.07411 0.39169 -0.43219 116 2PX 0.01155 -0.03074 0.00422 0.00367 -0.00149 117 2PY -0.10834 -0.00061 -0.03925 0.01227 -0.07765 118 2PZ 0.01844 -0.06463 -0.00238 -0.10904 0.08094 119 3S 1.17652 -0.46330 -0.09234 -2.70883 1.25658 120 3PX -0.48206 -0.32938 0.09441 0.41646 0.13560 121 3PY 0.98190 0.22706 0.00932 -1.54220 0.74811 122 3PZ 0.20209 0.05036 -0.01262 -0.05338 -0.20934 123 4XX 0.17370 0.21946 0.03394 -0.36086 0.08499 124 4YY -0.23209 -0.31127 0.10616 0.07167 -0.01479 125 4ZZ 0.10882 0.07201 -0.10095 0.20794 0.00838 126 4XY -0.24431 -0.18406 0.12593 0.10214 0.24460 127 4XZ -0.04085 -0.04964 0.06680 -0.00054 0.11453 128 4YZ 0.18046 0.17591 -0.04809 -0.05636 0.07022 129 13 C 1S 0.02868 0.01052 -0.00138 -0.03965 -0.00494 130 2S 0.20205 0.03231 -0.03690 -0.26131 0.17777 131 2PX -0.04017 -0.03772 0.00675 0.06882 -0.02006 132 2PY 0.01779 0.02668 -0.00382 0.02160 0.08067 133 2PZ -0.05570 0.02796 -0.00764 0.06297 -0.00297 134 3S -1.56199 -0.13596 0.10245 2.23762 -0.71254 135 3PX 0.03516 -0.09432 0.07446 0.37459 -0.17260 136 3PY -0.42434 -0.04034 -0.02156 0.42934 0.10809 137 3PZ -0.23557 -0.12669 0.01364 0.52996 0.13340 138 4XX 0.11330 0.39895 -0.11632 -0.26612 -0.01800 139 4YY -0.04725 0.01864 -0.00714 0.08581 0.16984 140 4ZZ -0.08170 -0.38794 0.13548 0.18224 -0.23256 141 4XY -0.19780 0.12486 -0.07564 0.24193 0.15633 142 4XZ 0.18586 -0.08537 0.06237 0.08862 0.19398 143 4YZ 0.20718 -0.03017 0.02697 -0.28774 -0.10355 144 14 C 1S -0.02871 0.01038 -0.00113 0.03971 0.00478 145 2S -0.20223 0.03138 -0.03550 0.26178 -0.17626 146 2PX 0.04018 -0.03750 0.00627 -0.06906 0.02008 147 2PY 0.01786 -0.02679 0.00403 0.02141 0.07968 148 2PZ 0.05584 0.02815 -0.00808 -0.06294 0.00320 149 3S 1.56270 -0.12848 0.08852 -2.23942 0.71440 150 3PX -0.03509 -0.09271 0.07186 -0.37551 0.17475 151 3PY -0.42444 0.03913 0.02406 0.42948 0.10881 152 3PZ 0.23592 -0.12454 0.01006 -0.53062 -0.13380 153 4XX -0.11272 0.39815 -0.11430 0.26823 0.02125 154 4YY 0.04725 0.01896 -0.00782 -0.08581 -0.17283 155 4ZZ 0.08109 -0.38747 0.13421 -0.18432 0.23164 156 4XY -0.19798 -0.12565 0.07746 0.24097 0.15624 157 4XZ -0.18551 -0.08504 0.06163 -0.08969 -0.19346 158 4YZ 0.20757 0.03112 -0.02920 -0.28769 -0.10557 159 15 C 1S 0.00554 0.00544 0.00950 -0.03405 0.00920 160 2S 0.41110 0.13938 -0.07644 -0.39096 0.43321 161 2PX -0.01146 -0.03065 0.00423 -0.00374 0.00156 162 2PY -0.10834 0.00063 0.03918 0.01194 -0.07800 163 2PZ -0.01835 -0.06490 -0.00151 0.10888 -0.08160 164 3S -1.17868 -0.47253 -0.07379 2.70945 -1.26326 165 3PX 0.48200 -0.32817 0.09176 -0.41892 -0.13278 166 3PY 0.98234 -0.22240 -0.01943 -1.54336 0.75119 167 3PZ -0.20232 0.05047 -0.01231 0.05385 0.20837 168 4XX -0.17384 0.21879 0.03650 0.36166 -0.07878 169 4YY 0.23212 -0.31137 0.10598 -0.07371 0.01434 170 4ZZ -0.10883 0.07260 -0.10270 -0.20703 -0.01417 171 4XY -0.24387 0.18345 -0.12520 0.10343 0.23993 172 4XZ 0.04073 -0.04986 0.06672 0.00005 -0.11030 173 4YZ 0.18034 -0.17581 0.04789 -0.05751 0.06831 174 16 H 1S -0.02404 -0.00338 -0.00562 -0.13766 0.13549 175 2S 0.16794 0.03440 -0.05188 -0.46583 0.18561 176 17 H 1S 0.02360 -0.00375 -0.00458 0.13784 -0.13570 177 2S -0.16792 0.03319 -0.04850 0.46624 -0.18512 178 18 H 1S 0.20455 0.25645 -0.03230 -0.10086 0.07127 179 2S 0.22772 0.13121 0.00806 -0.32832 0.13231 180 19 H 1S 0.06442 0.21010 -0.07565 -0.05401 0.27820 181 2S 0.03948 -0.12939 -0.01667 -0.00645 0.07718 182 20 H 1S -0.06384 0.21003 -0.07548 0.05499 -0.27894 183 2S -0.03962 -0.12933 -0.01665 0.00625 -0.07765 184 21 H 1S -0.20450 0.25645 -0.03186 0.10208 -0.07040 185 2S -0.22766 0.13025 0.01021 0.32873 -0.13349 186 22 H 1S -0.21155 -0.23725 0.09657 0.07598 -0.00383 187 2S -0.02517 0.05145 0.00407 0.05072 -0.07092 188 23 H 1S 0.21106 -0.23707 0.09620 -0.07728 0.00305 189 2S 0.02518 0.05157 0.00379 -0.05053 0.07244 156 157 158 159 160 V V V V V Eigenvalues -- 2.31861 2.37237 2.41458 2.44861 2.45988 1 1 C 1S -0.00063 0.00000 0.00000 0.01083 -0.00765 2 2S 0.01170 0.00004 -0.00002 -0.07481 -0.05412 3 2PX -0.00218 0.00000 0.00001 0.07599 -0.00541 4 2PY -0.00001 0.00352 -0.03750 0.00004 0.00009 5 2PZ -0.00921 -0.00003 0.00001 0.01258 0.00981 6 3S -0.01651 0.00000 -0.00004 -0.27372 0.26608 7 3PX -0.04764 0.00004 0.00001 -0.04689 0.01668 8 3PY 0.00055 -0.00975 -0.00784 0.00006 0.00011 9 3PZ 0.09333 0.00014 -0.00005 0.08569 -0.16212 10 4XX 0.06693 0.00000 0.00000 0.29404 -0.46662 11 4YY -0.00042 -0.00006 0.00000 -0.02648 0.07556 12 4ZZ -0.05763 0.00005 0.00001 -0.24264 0.40610 13 4XY 0.00015 -0.08095 0.05168 -0.00008 -0.00004 14 4XZ -0.08168 -0.00008 0.00002 -0.31877 0.50137 15 4YZ -0.00222 0.23643 -0.05629 0.00020 -0.00006 16 2 C 1S 0.00096 0.00843 0.00472 0.00027 0.01217 17 2S 0.03834 0.36724 -0.19125 -0.20250 0.13004 18 2PX -0.01709 0.01826 -0.02792 0.02988 0.03614 19 2PY 0.00405 0.02386 -0.00953 0.04389 -0.06314 20 2PZ -0.00519 0.07996 -0.06930 -0.02452 0.00189 21 3S -0.05696 -1.19250 0.22248 0.16915 -0.29308 22 3PX 0.05527 -0.19458 0.02678 -0.07328 -0.08966 23 3PY -0.00779 0.59572 -0.14970 -0.01813 0.03997 24 3PZ -0.04557 -0.35954 0.08332 0.10209 -0.26680 25 4XX 0.03459 -0.12243 0.08448 -0.14971 0.21452 26 4YY 0.02120 -0.01838 -0.00075 0.06688 -0.04065 27 4ZZ -0.07692 0.06592 -0.03483 0.15177 -0.17644 28 4XY 0.03767 -0.06400 0.01408 -0.02650 0.02692 29 4XZ 0.00045 -0.09693 0.02481 0.08347 -0.13304 30 4YZ -0.02180 -0.01501 0.01861 0.00577 -0.03160 31 3 C 1S 0.00090 -0.00844 -0.00472 0.00020 0.01213 32 2S 0.04086 -0.36719 0.19129 -0.20389 0.12793 33 2PX -0.01630 -0.01833 0.02790 0.02957 0.03567 34 2PY -0.00392 0.02379 -0.00947 -0.04375 0.06298 35 2PZ -0.00410 -0.07995 0.06928 -0.02488 0.00141 36 3S -0.06164 1.19235 -0.22242 0.17520 -0.28852 37 3PX 0.04940 0.19482 -0.02683 -0.07174 -0.08981 38 3PY 0.00267 0.59590 -0.14988 0.02057 -0.03907 39 3PZ -0.04882 0.35991 -0.08341 0.10541 -0.26380 40 4XX 0.03323 0.12229 -0.08444 -0.14932 0.21449 41 4YY 0.02137 0.01841 0.00069 0.06696 -0.04096 42 4ZZ -0.07624 -0.06584 0.03480 0.15156 -0.17567 43 4XY -0.03523 -0.06407 0.01413 0.02648 -0.02799 44 4XZ -0.00291 0.09709 -0.02492 0.08340 -0.13315 45 4YZ 0.02064 -0.01501 0.01856 -0.00588 0.03258 46 4 H 1S 0.02422 -0.00002 0.00001 0.21049 -0.31985 47 2S -0.04645 -0.00007 0.00003 -0.07618 0.17222 48 5 H 1S 0.00814 -0.04335 0.02869 -0.08327 0.05815 49 2S -0.01453 -0.13911 0.05035 0.04952 -0.09754 50 6 H 1S 0.00772 0.04335 -0.02866 -0.08282 0.05785 51 2S -0.01698 0.13939 -0.05046 0.05045 -0.09695 52 7 H 1S -0.02857 -0.00004 0.00000 -0.16045 0.26495 53 2S 0.06628 0.00004 -0.00001 0.15935 -0.19497 54 8 O 1S -0.00199 0.00997 -0.00039 -0.00028 -0.00138 55 2S 0.00721 -0.05957 0.09267 -0.04570 -0.07387 56 2PX -0.00205 0.06186 -0.03362 -0.03633 0.04354 57 2PY -0.00482 -0.02889 0.01156 -0.01820 0.00037 58 2PZ 0.00451 0.01781 -0.01647 0.01282 -0.04418 59 3S 0.01137 -0.20622 -0.11728 0.07742 0.24018 60 3PX -0.00990 -0.02377 0.06043 0.19583 -0.30146 61 3PY 0.00898 -0.02856 -0.04079 0.07143 0.04082 62 3PZ -0.01537 0.07304 0.01735 -0.08155 0.13217 63 4XX 0.08068 -0.01579 -0.01840 -0.08871 0.09032 64 4YY -0.00852 0.03678 -0.02049 -0.00519 0.05416 65 4ZZ -0.08880 0.00536 0.04703 0.09322 -0.14420 66 4XY -0.02074 -0.07588 0.02412 0.19271 -0.25658 67 4XZ -0.04462 0.15691 -0.10813 0.00732 0.00249 68 4YZ -0.06695 0.12429 -0.02265 -0.22347 0.34918 69 9 O 1S -0.00175 -0.00997 0.00039 -0.00031 -0.00140 70 2S 0.00526 0.05964 -0.09274 -0.04579 -0.07350 71 2PX -0.00067 -0.06183 0.03363 -0.03646 0.04347 72 2PY 0.00592 -0.02890 0.01156 0.01811 -0.00060 73 2PZ 0.00480 -0.01775 0.01643 0.01281 -0.04430 74 3S 0.00951 0.20597 0.11744 0.07937 0.24085 75 3PX -0.01175 0.02382 -0.06047 0.19532 -0.30190 76 3PY -0.00936 -0.02842 -0.04087 -0.07149 -0.04033 77 3PZ -0.01396 -0.07314 -0.01730 -0.08186 0.13234 78 4XX 0.08081 0.01570 0.01843 -0.08870 0.09044 79 4YY -0.00832 -0.03685 0.02052 -0.00551 0.05400 80 4ZZ -0.08873 -0.00522 -0.04710 0.09338 -0.14422 81 4XY 0.02221 -0.07592 0.02411 -0.19286 0.25638 82 4XZ -0.04259 -0.15691 0.10817 0.00670 0.00188 83 4YZ 0.06498 0.12436 -0.02263 0.22360 -0.34964 84 10 C 1S -0.01381 -0.00046 -0.02120 0.02170 0.01321 85 2S -0.18962 -0.19497 -0.13241 0.14219 0.00241 86 2PX -0.07018 0.00132 0.01402 -0.00980 0.00465 87 2PY 0.14413 -0.04810 -0.14059 0.00503 0.02411 88 2PZ 0.01765 0.09997 0.10351 -0.01256 0.03407 89 3S 0.37061 0.42283 0.31418 -0.75924 -0.57087 90 3PX -0.16709 0.00445 -0.11311 0.10224 0.02955 91 3PY -0.07381 0.10545 -0.32837 -0.11489 -0.19370 92 3PZ -0.14189 -0.45728 -0.21110 0.39513 0.18519 93 4XX -0.03139 -0.06877 -0.25847 0.15965 0.10650 94 4YY 0.23267 -0.08410 0.17458 0.11152 0.09017 95 4ZZ -0.25449 0.11734 0.06464 -0.27106 -0.18631 96 4XY -0.18825 0.00249 0.39773 -0.04989 -0.07084 97 4XZ 0.36218 -0.21510 -0.13244 -0.15054 -0.12159 98 4YZ -0.02141 -0.24309 -0.27174 -0.06907 -0.05053 99 11 C 1S -0.01395 0.00046 0.02119 0.02174 0.01324 100 2S -0.19241 0.19506 0.13205 0.14333 0.00372 101 2PX -0.07002 -0.00140 -0.01413 -0.00985 0.00453 102 2PY -0.14382 -0.04807 -0.14073 -0.00522 -0.02416 103 2PZ 0.01701 -0.09996 -0.10336 -0.01311 0.03355 104 3S 0.39169 -0.42299 -0.31387 -0.75821 -0.57097 105 3PX -0.16548 -0.00433 0.11277 0.10159 0.02929 106 3PY 0.08383 0.10524 -0.32819 0.11444 0.19341 107 3PZ -0.15399 0.45762 0.21092 0.39444 0.18571 108 4XX -0.03291 0.06883 0.25876 0.16006 0.10687 109 4YY 0.23319 0.08419 -0.17450 0.11131 0.09017 110 4ZZ -0.25229 -0.11753 -0.06507 -0.27134 -0.18690 111 4XY 0.19298 0.00257 0.39774 0.04980 0.07054 112 4XZ 0.35634 0.21521 0.13277 -0.15075 -0.12147 113 4YZ 0.01900 -0.24326 -0.27195 0.06914 0.05084 114 12 C 1S 0.00694 -0.00115 0.04136 -0.04625 -0.04075 115 2S 0.04304 -0.08500 0.23397 -0.11223 -0.13464 116 2PX 0.00222 0.03657 0.17538 -0.06166 -0.05375 117 2PY 0.02419 0.01566 0.00065 0.06401 0.04954 118 2PZ -0.04392 0.06766 0.20426 -0.03154 -0.03702 119 3S -0.35447 0.97635 -1.35204 1.44543 1.20061 120 3PX 0.18246 -0.13982 0.40477 -0.23069 -0.07848 121 3PY -0.20735 0.25240 -0.54475 0.39960 0.30914 122 3PZ -0.07856 -0.16976 0.13639 0.04446 0.04158 123 4XX 0.38279 -0.01968 0.23023 -0.20322 -0.10573 124 4YY -0.00977 0.27796 0.03613 0.38112 0.18563 125 4ZZ -0.37482 -0.17820 -0.22001 -0.20017 -0.10068 126 4XY 0.30882 -0.12077 0.19716 -0.27582 -0.14367 127 4XZ 0.27579 0.12367 -0.06716 0.25975 0.20474 128 4YZ 0.11946 -0.24571 0.02877 0.03945 0.02784 129 13 C 1S -0.00981 0.04395 -0.06534 0.02757 0.01959 130 2S 0.10962 0.18020 -0.40558 0.12379 0.14256 131 2PX 0.00171 -0.00911 0.05072 -0.04270 -0.03765 132 2PY 0.06468 -0.06963 0.10564 0.02621 0.04193 133 2PZ 0.01192 -0.04650 0.02774 -0.07768 -0.05030 134 3S 0.09215 -1.42262 2.42023 -0.74292 -0.58676 135 3PX 0.12557 -0.47671 0.45715 -0.37483 -0.28530 136 3PY -0.04304 -0.52434 0.55079 0.08996 0.04181 137 3PZ -0.02976 -0.39736 0.84776 -0.25830 -0.22540 138 4XX 0.18777 0.02664 0.01768 0.04498 0.05052 139 4YY -0.19443 -0.18649 0.25458 0.11335 0.04801 140 4ZZ -0.03793 0.19255 -0.30038 -0.14132 -0.10766 141 4XY 0.00061 -0.41671 -0.17629 0.07150 0.07421 142 4XZ 0.02026 -0.23423 0.40883 -0.33638 -0.26518 143 4YZ 0.13285 -0.15086 -0.11120 0.03651 0.03460 144 14 C 1S -0.00997 -0.04396 0.06533 0.02772 0.01973 145 2S 0.11176 -0.18039 0.40565 0.12528 0.14361 146 2PX 0.00150 0.00907 -0.05070 -0.04287 -0.03789 147 2PY -0.06604 -0.06964 0.10560 -0.02621 -0.04185 148 2PZ 0.01191 0.04645 -0.02771 -0.07779 -0.05036 149 3S 0.08520 1.42280 -2.42000 -0.75132 -0.59369 150 3PX 0.12352 0.47692 -0.45694 -0.37656 -0.28717 151 3PY 0.04053 -0.52447 0.55109 -0.08763 -0.04002 152 3PZ -0.02649 0.39712 -0.84756 -0.25971 -0.22611 153 4XX 0.18717 -0.02661 -0.01763 0.04463 0.05139 154 4YY -0.19142 0.18666 -0.25467 0.11334 0.04778 155 4ZZ -0.04160 -0.19268 0.30039 -0.14112 -0.10836 156 4XY -0.00296 -0.41655 -0.17632 -0.07121 -0.07459 157 4XZ 0.02357 0.23423 -0.40873 -0.33653 -0.26546 158 4YZ -0.13089 -0.15095 -0.11140 -0.03568 -0.03322 159 15 C 1S 0.00688 0.00117 -0.04135 -0.04638 -0.04089 160 2S 0.03715 0.08496 -0.23376 -0.11494 -0.13695 161 2PX 0.00245 -0.03647 -0.17534 -0.06187 -0.05393 162 2PY -0.02311 0.01569 0.00064 -0.06344 -0.04903 163 2PZ -0.04238 -0.06761 -0.20423 -0.03158 -0.03700 164 3S -0.33784 -0.97632 1.35143 1.45264 1.20632 165 3PX 0.18547 0.14005 -0.40490 -0.23132 -0.07874 166 3PY 0.19747 0.25189 -0.54437 -0.40382 -0.31239 167 3PZ -0.08162 0.16983 -0.13618 0.04451 0.04083 168 4XX 0.38394 0.02012 -0.22949 -0.20332 -0.10586 169 4YY -0.00943 -0.27812 -0.03647 0.38106 0.18557 170 4ZZ -0.37503 0.17797 0.21957 -0.19962 -0.10022 171 4XY -0.31305 -0.12116 0.19692 0.27608 0.14416 172 4XZ 0.27737 -0.12361 0.06764 0.26007 0.20490 173 4YZ -0.12042 -0.24580 0.02839 -0.03969 -0.02812 174 16 H 1S -0.00858 0.15573 0.08273 0.16546 0.16408 175 2S 0.03224 -0.02848 0.13022 -0.09794 -0.01895 176 17 H 1S -0.00632 -0.15583 -0.08277 0.16569 0.16418 177 2S 0.03509 0.02833 -0.13012 -0.09791 -0.01916 178 18 H 1S 0.03934 -0.18847 0.01154 -0.30297 -0.18051 179 2S -0.08731 0.06071 -0.08218 0.13017 0.07452 180 19 H 1S -0.06201 -0.05093 0.15299 0.04260 0.02631 181 2S -0.02063 -0.04197 0.03882 0.00954 0.00237 182 20 H 1S -0.05767 0.05082 -0.15307 0.04322 0.02761 183 2S -0.01937 0.04191 -0.03880 0.00944 0.00213 184 21 H 1S 0.04014 0.18873 -0.01136 -0.30286 -0.18057 185 2S -0.08557 -0.06060 0.08208 0.13110 0.07530 186 22 H 1S -0.03991 -0.10054 0.04579 -0.08629 -0.07810 187 2S 0.09465 0.14575 0.05685 -0.04099 -0.01081 188 23 H 1S -0.03997 0.10066 -0.04584 -0.08672 -0.07756 189 2S 0.09373 -0.14567 -0.05674 -0.04102 -0.01107 161 162 163 164 165 V V V V V Eigenvalues -- 2.46408 2.48232 2.51086 2.55046 2.59075 1 1 C 1S -0.00001 0.00003 0.00004 0.00002 0.06994 2 2S 0.00018 -0.00004 -0.00021 -0.00003 -0.52140 3 2PX -0.00013 0.00013 0.00025 0.00007 0.55420 4 2PY 0.03671 -0.03954 -0.07810 -0.03371 0.00024 5 2PZ -0.00005 0.00003 0.00014 0.00006 0.23201 6 3S 0.00005 -0.00076 -0.00108 -0.00050 -2.02849 7 3PX -0.00019 0.00015 0.00035 0.00009 0.78995 8 3PY 0.01478 -0.01464 -0.18184 -0.15528 0.00013 9 3PZ 0.00026 0.00013 -0.00009 0.00008 0.12706 10 4XX 0.00070 0.00029 -0.00005 0.00006 -0.23309 11 4YY -0.00002 -0.00012 0.00005 0.00006 0.04854 12 4ZZ -0.00072 -0.00012 0.00009 -0.00009 0.36097 13 4XY 0.08018 0.03106 0.23860 0.26944 -0.00010 14 4XZ -0.00060 -0.00037 -0.00024 -0.00016 -0.43944 15 4YZ -0.14742 -0.03192 -0.17243 -0.22923 -0.00002 16 2 C 1S 0.00209 -0.01728 -0.04818 -0.00497 0.03527 17 2S 0.31585 0.27696 -0.86498 0.23680 0.02521 18 2PX 0.08223 0.05388 -0.10802 -0.02437 -0.21275 19 2PY -0.04981 -0.15670 -0.11583 -0.15368 -0.14378 20 2PZ 0.07622 0.03793 -0.18666 -0.02777 -0.07874 21 3S -0.49803 0.67560 3.60373 0.15668 -0.72722 22 3PX 0.00217 0.79798 0.36787 0.77041 -0.38443 23 3PY -0.06839 -0.67860 -1.45822 -0.33719 0.20963 24 3PZ -0.48480 0.09344 1.56704 0.42327 -0.54875 25 4XX -0.04124 0.38373 0.05007 -0.24765 -0.08908 26 4YY 0.08095 0.23541 0.13743 0.23379 0.08936 27 4ZZ -0.10170 -0.66146 -0.03946 -0.00340 0.04313 28 4XY -0.24093 -0.17497 0.00370 -0.43043 0.05012 29 4XZ 0.05407 -0.05183 -0.13038 0.07092 -0.38278 30 4YZ 0.27259 -0.03646 0.05439 0.38554 0.02217 31 3 C 1S -0.00213 0.01728 0.04819 0.00499 0.03520 32 2S -0.31593 -0.27737 0.86430 -0.23710 0.02440 33 2PX -0.08231 -0.05403 0.10796 0.02430 -0.21298 34 2PY -0.05000 -0.15677 -0.11588 -0.15374 0.14424 35 2PZ -0.07618 -0.03801 0.18651 0.02765 -0.07903 36 3S 0.49860 -0.67565 -3.60323 -0.15679 -0.72328 37 3PX -0.00155 -0.79782 -0.36850 -0.77045 -0.38366 38 3PY -0.06825 -0.67834 -1.45802 -0.33715 -0.20728 39 3PZ 0.48554 -0.09334 -1.56736 -0.42339 -0.54691 40 4XX 0.04076 -0.38381 -0.04996 0.24774 -0.08923 41 4YY -0.08109 -0.23527 -0.13725 -0.23380 0.09011 42 4ZZ 0.10217 0.66151 0.03940 0.00341 0.04277 43 4XY -0.24084 -0.17494 0.00373 -0.43036 -0.04990 44 4XZ -0.05364 0.05182 0.12991 -0.07116 -0.38292 45 4YZ 0.27240 -0.03688 0.05421 0.38536 -0.02200 46 4 H 1S 0.00045 0.00020 0.00011 0.00010 0.09854 47 2S -0.00032 -0.00003 0.00016 0.00000 0.16889 48 5 H 1S 0.06762 0.22052 0.12496 0.21410 0.04120 49 2S -0.04529 0.13823 0.45753 0.20329 -0.21111 50 6 H 1S -0.06762 -0.22020 -0.12484 -0.21390 0.04143 51 2S 0.04556 -0.13831 -0.45781 -0.20351 -0.21032 52 7 H 1S -0.00032 -0.00019 -0.00003 -0.00001 -0.05120 53 2S 0.00025 0.00019 0.00005 0.00009 0.09250 54 8 O 1S 0.00432 -0.00646 -0.00308 0.00864 -0.05993 55 2S -0.05223 -0.12638 -0.01361 -0.09609 -0.88812 56 2PX 0.00536 -0.01808 -0.02176 0.00403 -0.02160 57 2PY -0.04877 -0.04547 0.02104 -0.04004 -0.08839 58 2PZ 0.00595 0.07364 -0.00278 0.02448 -0.01896 59 3S -0.14327 0.46439 0.69269 0.28394 2.91881 60 3PX 0.07811 0.06012 -0.31756 -0.14800 -0.12656 61 3PY 0.11248 0.20627 -0.01255 0.04869 1.22972 62 3PZ -0.02340 -0.34442 -0.10228 -0.12670 -0.15582 63 4XX 0.08662 -0.43080 0.12626 0.25014 -0.20928 64 4YY 0.04334 0.03493 -0.15306 -0.01664 0.38901 65 4ZZ -0.11118 0.32983 -0.01658 -0.21043 -0.45739 66 4XY -0.01587 -0.01543 0.06795 -0.04705 0.07623 67 4XZ 0.03106 0.14819 -0.32932 -0.17609 0.29728 68 4YZ -0.16235 -0.30290 -0.06306 -0.16882 -0.11645 69 9 O 1S -0.00428 0.00644 0.00304 -0.00867 -0.05991 70 2S 0.05272 0.12603 0.01279 0.09576 -0.88785 71 2PX -0.00547 0.01807 0.02172 -0.00407 -0.02160 72 2PY -0.04879 -0.04544 0.02114 -0.03998 0.08841 73 2PZ -0.00582 -0.07358 0.00273 -0.02446 -0.01889 74 3S 0.14157 -0.46337 -0.69021 -0.28292 2.91859 75 3PX -0.07736 -0.05976 0.31768 0.14808 -0.12685 76 3PY 0.11306 0.20582 -0.01362 0.04825 -1.22937 77 3PZ 0.02304 0.34421 0.10222 0.12651 -0.15621 78 4XX -0.08671 0.43072 -0.12642 -0.25012 -0.20928 79 4YY -0.04356 -0.03487 0.15344 0.01678 0.38871 80 4ZZ 0.11163 -0.32995 0.01612 0.21010 -0.45715 81 4XY -0.01647 -0.01579 0.06765 -0.04716 -0.07615 82 4XZ -0.03120 -0.14798 0.32951 0.17619 0.29672 83 4YZ -0.16146 -0.30249 -0.06283 -0.16861 0.11677 84 10 C 1S -0.00595 0.01131 0.03357 -0.00080 0.00612 85 2S -0.26042 0.07278 0.50562 0.00719 -0.26964 86 2PX 0.02307 0.02236 -0.01189 -0.00403 -0.01094 87 2PY -0.00803 0.03014 0.09937 -0.01652 -0.04633 88 2PZ 0.08626 -0.00359 -0.19674 0.02235 0.13527 89 3S 0.18535 -0.25016 0.15599 -0.34728 -0.00004 90 3PX 0.04567 -0.14535 -0.34395 0.04122 0.09659 91 3PY 0.07734 -0.15879 0.43005 -0.09054 -0.02911 92 3PZ -0.23442 0.03381 -0.35095 0.25884 0.00315 93 4XX -0.09222 0.09123 0.25621 -0.02157 0.06737 94 4YY -0.00088 -0.04018 -0.15235 0.02371 0.00978 95 4ZZ 0.15131 -0.04508 -0.15499 -0.01752 0.00483 96 4XY -0.06403 -0.00823 0.02005 -0.01081 0.00509 97 4XZ -0.02345 -0.05559 -0.14287 0.05771 -0.03963 98 4YZ 0.08453 0.01275 -0.04070 -0.05359 0.09456 99 11 C 1S 0.00590 -0.01131 -0.03353 0.00079 0.00616 100 2S 0.26025 -0.07283 -0.50517 -0.00722 -0.26907 101 2PX -0.02311 -0.02234 0.01187 0.00403 -0.01092 102 2PY -0.00799 0.03017 0.09937 -0.01655 0.04630 103 2PZ -0.08636 0.00362 0.19665 -0.02241 0.13516 104 3S -0.18302 0.25054 -0.15725 0.34760 -0.00095 105 3PX -0.04585 0.14531 0.34452 -0.04131 0.09631 106 3PY 0.07668 -0.15895 0.43001 -0.09063 0.02883 107 3PZ 0.23353 -0.03389 0.35171 -0.25893 0.00344 108 4XX 0.09179 -0.09128 -0.25596 0.02151 0.06756 109 4YY 0.00061 0.04019 0.15251 -0.02368 0.00976 110 4ZZ -0.15061 0.04513 0.15452 0.01757 0.00459 111 4XY -0.06427 -0.00822 0.02033 -0.01085 -0.00523 112 4XZ 0.02401 0.05560 0.14247 -0.05777 -0.03977 113 4YZ 0.08442 0.01261 -0.04065 -0.05349 -0.09444 114 12 C 1S 0.02530 0.01462 -0.05084 0.00060 -0.01786 115 2S 0.37521 0.05205 -1.36016 0.30805 -0.07701 116 2PX 0.05384 -0.00875 -0.04897 -0.04024 -0.01668 117 2PY 0.08958 -0.03675 -0.26526 0.08163 0.01857 118 2PZ -0.00631 -0.03267 -0.05698 -0.01843 0.04309 119 3S -0.92956 -0.28725 3.36267 -0.33167 0.42510 120 3PX 0.05918 -0.22984 -0.14478 -0.10534 -0.00020 121 3PY -0.57438 0.21263 1.97309 -0.27911 0.25999 122 3PZ 0.38464 -0.01510 0.07931 -0.27453 -0.01267 123 4XX 0.05161 -0.00692 0.02734 -0.05685 -0.01815 124 4YY -0.01590 0.01967 0.02938 0.02566 -0.16660 125 4ZZ -0.06280 -0.00049 0.22474 -0.06579 0.19191 126 4XY 0.15059 -0.02484 0.04496 -0.11433 0.04493 127 4XZ -0.03808 0.03457 0.07133 0.01855 0.11944 128 4YZ -0.02554 -0.00013 -0.02003 -0.01536 0.05954 129 13 C 1S -0.03949 0.01914 0.05941 0.02279 0.01113 130 2S -0.22596 0.12122 0.62880 0.30962 0.06215 131 2PX 0.03940 0.02024 -0.08248 0.08453 -0.02795 132 2PY 0.04869 -0.02439 0.01865 -0.03702 0.04637 133 2PZ 0.01637 -0.00567 -0.04568 -0.00686 -0.02314 134 3S 1.62001 -0.65235 -3.58849 -0.85287 -0.27333 135 3PX 0.67985 -0.25654 -0.36137 -0.79607 -0.14031 136 3PY 0.41764 -0.33132 -0.95333 -0.26351 -0.01643 137 3PZ 0.00647 -0.00508 -0.90967 0.27077 -0.08380 138 4XX -0.49453 0.11738 -0.24255 0.31445 -0.01623 139 4YY 0.14913 -0.08620 -0.00021 -0.11104 -0.01311 140 4ZZ 0.33163 -0.01952 0.14431 -0.26065 0.04192 141 4XY -0.18552 -0.02849 -0.21189 0.05954 0.06277 142 4XZ 0.11286 -0.01639 0.02066 -0.13477 -0.05710 143 4YZ 0.37729 -0.05304 -0.18139 -0.13078 0.01941 144 14 C 1S 0.03942 -0.01915 -0.05934 -0.02280 0.01118 145 2S 0.22543 -0.12130 -0.62836 -0.30970 0.06272 146 2PX -0.03927 -0.02028 0.08236 -0.08453 -0.02797 147 2PY 0.04886 -0.02437 0.01852 -0.03697 -0.04630 148 2PZ -0.01617 0.00567 0.04549 0.00689 -0.02315 149 3S -1.61795 0.65245 3.58635 0.85315 -0.27620 150 3PX -0.67868 0.25667 0.36029 0.79611 -0.14077 151 3PY 0.41790 -0.33144 -0.95389 -0.26359 0.01758 152 3PZ -0.00543 0.00500 0.90873 -0.27085 -0.08411 153 4XX 0.49422 -0.11731 0.24254 -0.31436 -0.01616 154 4YY -0.14937 0.08619 0.00060 0.11107 -0.01330 155 4ZZ -0.33104 0.01947 -0.14474 0.26055 0.04195 156 4XY -0.18534 -0.02844 -0.21225 0.05969 -0.06265 157 4XZ -0.11207 0.01648 -0.02169 0.13498 -0.05707 158 4YZ 0.37748 -0.05310 -0.18136 -0.13083 -0.01908 159 15 C 1S -0.02515 -0.01462 0.05075 -0.00059 -0.01788 160 2S -0.37490 -0.05175 1.36008 -0.30796 -0.07772 161 2PX -0.05360 0.00882 0.04863 0.04031 -0.01668 162 2PY 0.08981 -0.03679 -0.26544 0.08166 -0.01835 163 2PZ 0.00639 0.03271 0.05694 0.01840 0.04301 164 3S 0.92533 0.28676 -3.36000 0.33109 0.42633 165 3PX -0.05897 0.22980 0.14451 0.10534 -0.00041 166 3PY -0.57317 0.21273 1.97234 -0.27911 -0.26122 167 3PZ -0.38500 0.01491 -0.07967 0.27442 -0.01270 168 4XX -0.05090 0.00696 -0.02802 0.05669 -0.01810 169 4YY 0.01499 -0.01986 -0.02833 -0.02548 -0.16657 170 4ZZ 0.06313 0.00054 -0.22512 0.06578 0.19202 171 4XY 0.14998 -0.02478 0.04569 -0.11431 -0.04501 172 4XZ 0.03737 -0.03459 -0.07060 -0.01877 0.11941 173 4YZ -0.02544 -0.00023 -0.01991 -0.01533 -0.05956 174 16 H 1S -0.04783 0.08447 0.14949 0.00686 -0.03580 175 2S 0.05842 0.05773 0.00365 -0.04979 -0.00684 176 17 H 1S 0.04728 -0.08458 -0.14920 -0.00686 -0.03562 177 2S -0.05828 -0.05773 -0.00389 0.04977 -0.00687 178 18 H 1S 0.03307 0.07615 0.07952 -0.04848 0.08552 179 2S -0.14757 0.08502 0.41593 -0.09935 0.05653 180 19 H 1S -0.45628 0.09784 0.08242 0.31363 0.00641 181 2S 0.06299 -0.04388 -0.06269 0.05512 -0.01004 182 20 H 1S 0.45614 -0.09787 -0.08224 -0.31364 0.00665 183 2S -0.06292 0.04389 0.06268 -0.05509 -0.01007 184 21 H 1S -0.03233 -0.07607 -0.08033 0.04843 0.08565 185 2S 0.14725 -0.08497 -0.41552 0.09947 0.05685 186 22 H 1S -0.33612 0.05025 -0.39342 0.27324 -0.02142 187 2S 0.01504 0.07705 -0.07897 0.18942 -0.00032 188 23 H 1S 0.33643 -0.05023 0.39319 -0.27322 -0.02151 189 2S -0.01497 -0.07697 0.07888 -0.18940 -0.00033 166 167 168 169 170 V V V V V Eigenvalues -- 2.63366 2.64871 2.67413 2.69191 2.70151 1 1 C 1S -0.01817 -0.00001 -0.00001 0.00098 -0.00002 2 2S 0.09377 -0.00014 0.00008 0.00616 0.00003 3 2PX -0.13585 0.00007 -0.00008 0.00725 -0.00007 4 2PY -0.00007 0.20436 -0.03165 -0.00010 0.25258 5 2PZ -0.06355 0.00006 -0.00003 0.00817 0.00001 6 3S 0.55754 -0.00003 0.00024 0.01143 0.00042 7 3PX -0.27143 -0.00003 -0.00011 0.05011 -0.00017 8 3PY -0.00009 0.27743 0.03402 -0.00021 0.31169 9 3PZ -0.05911 0.00003 -0.00006 -0.00064 -0.00004 10 4XX 0.13471 0.00002 0.00010 -0.04548 0.00010 11 4YY -0.07087 0.00003 -0.00007 0.02712 -0.00003 12 4ZZ -0.08720 -0.00006 -0.00006 -0.00989 -0.00017 13 4XY 0.00008 -0.24086 0.02567 0.00015 -0.30117 14 4XZ 0.13250 -0.00006 0.00004 -0.02873 0.00000 15 4YZ 0.00000 -0.18636 -0.04129 0.00014 -0.17892 16 2 C 1S -0.00061 0.02803 0.03237 -0.00371 0.03660 17 2S -0.09790 0.06949 -0.02618 0.00377 0.13727 18 2PX 0.07315 0.06499 -0.05218 0.04973 0.04114 19 2PY 0.01525 0.16763 0.13826 0.02781 0.24573 20 2PZ -0.02382 0.00976 -0.04915 0.04008 0.03659 21 3S 0.17836 -0.88862 -1.13204 0.11747 -1.35466 22 3PX 0.05888 0.31585 -0.02478 0.06624 0.21495 23 3PY -0.01243 0.39894 0.47800 0.00445 0.74029 24 3PZ 0.14085 0.01811 -0.06043 0.04176 -0.13318 25 4XX 0.00089 0.15809 0.14291 0.01788 0.28341 26 4YY 0.00548 -0.30371 -0.26165 -0.00676 -0.47776 27 4ZZ 0.04344 0.14369 0.14225 0.01123 0.14488 28 4XY -0.04988 0.00756 -0.01446 0.04384 -0.04211 29 4XZ 0.12490 0.13177 -0.07349 0.05762 0.03484 30 4YZ -0.03512 0.07106 0.13433 0.03398 0.16947 31 3 C 1S -0.00055 -0.02804 -0.03238 -0.00360 -0.03661 32 2S -0.09744 -0.06931 0.02605 0.00402 -0.13751 33 2PX 0.07307 -0.06507 0.05227 0.04965 -0.04105 34 2PY -0.01560 0.16776 0.13821 -0.02836 0.24570 35 2PZ -0.02372 -0.00973 0.04918 0.04005 -0.03653 36 3S 0.17552 0.88853 1.13250 0.11292 1.35518 37 3PX 0.05864 -0.31605 0.02481 0.06609 -0.21499 38 3PY 0.01115 0.39858 0.47791 -0.00668 0.74019 39 3PZ 0.14001 -0.01825 0.06085 0.04089 0.13359 40 4XX 0.00133 -0.15813 -0.14291 0.01850 -0.28334 41 4YY 0.00484 0.30358 0.26159 -0.00779 0.47768 42 4ZZ 0.04352 -0.14367 -0.14214 0.01159 -0.14480 43 4XY 0.04978 0.00757 -0.01446 -0.04380 -0.04212 44 4XZ 0.12482 -0.13193 0.07367 0.05744 -0.03469 45 4YZ 0.03489 0.07123 0.13449 -0.03443 0.16973 46 4 H 1S -0.02428 0.00002 0.00001 0.00774 0.00003 47 2S -0.03201 0.00000 -0.00001 -0.01799 -0.00005 48 5 H 1S -0.07163 0.06452 0.11099 0.00670 0.13233 49 2S 0.09450 0.03084 -0.02651 -0.02235 -0.14479 50 6 H 1S -0.07146 -0.06459 -0.11114 0.00703 -0.13250 51 2S 0.09409 -0.03106 0.02665 -0.02283 0.14485 52 7 H 1S -0.00397 -0.00002 -0.00002 0.00057 -0.00004 53 2S 0.00094 0.00002 -0.00001 -0.03052 -0.00001 54 8 O 1S 0.01345 -0.02873 -0.00076 0.00858 -0.01841 55 2S 0.22275 -0.12047 0.13262 0.02249 -0.17869 56 2PX 0.00285 -0.04679 -0.03848 0.01594 -0.03125 57 2PY 0.02112 0.02677 0.01907 0.00296 0.01293 58 2PZ -0.00236 0.00455 -0.01576 0.00280 -0.01093 59 3S -0.73558 0.60938 -0.29443 -0.16222 0.56037 60 3PX 0.03771 0.14285 0.14038 0.05227 0.18014 61 3PY -0.31347 0.21048 -0.11313 -0.03556 0.24505 62 3PZ 0.03262 -0.08047 0.06905 0.06900 -0.02514 63 4XX 0.07718 -0.03761 -0.00150 -0.03436 -0.04847 64 4YY -0.15858 0.09918 -0.00947 0.07950 0.15067 65 4ZZ 0.14249 -0.17461 0.00748 -0.00106 -0.11926 66 4XY -0.00329 0.10308 0.03285 0.04730 0.12662 67 4XZ -0.02808 0.10512 -0.07233 -0.08308 0.09634 68 4YZ 0.02009 -0.05586 -0.00450 0.02044 -0.04112 69 9 O 1S 0.01345 0.02872 0.00078 0.00857 0.01843 70 2S 0.22279 0.12040 -0.13235 0.02263 0.17907 71 2PX 0.00280 0.04678 0.03849 0.01585 0.03127 72 2PY -0.02114 0.02675 0.01903 -0.00304 0.01282 73 2PZ -0.00243 -0.00457 0.01575 0.00277 0.01091 74 3S -0.73593 -0.60895 0.29345 -0.16258 -0.56150 75 3PX 0.03808 -0.14287 -0.14024 0.05282 -0.18004 76 3PY 0.31342 0.21023 -0.11274 0.03568 0.24555 77 3PZ 0.03286 0.08048 -0.06893 0.06915 0.02532 78 4XX 0.07701 0.03765 0.00161 -0.03443 0.04865 79 4YY -0.15842 -0.09912 0.00932 0.07962 -0.15085 80 4ZZ 0.14261 0.17452 -0.00733 -0.00113 0.11943 81 4XY 0.00321 0.10310 0.03274 -0.04757 0.12656 82 4XZ -0.02795 -0.10501 0.07224 -0.08311 -0.09639 83 4YZ -0.02018 -0.05589 -0.00451 -0.02038 -0.04121 84 10 C 1S 0.03422 0.09820 0.01671 -0.02485 -0.03183 85 2S 0.01221 0.30055 0.03248 0.09095 0.02870 86 2PX 0.05881 0.02224 0.02890 -0.07513 -0.00753 87 2PY -0.27993 0.22329 -0.07182 0.04788 -0.26013 88 2PZ 0.31079 0.14259 0.04412 -0.24045 0.02408 89 3S -0.98109 -5.02645 -0.68404 1.02115 0.62255 90 3PX 0.11740 0.58139 0.31093 -0.10578 0.14274 91 3PY -0.03526 1.51013 -0.19821 0.40714 -0.46517 92 3PZ 0.54298 1.79894 0.53026 -0.47031 0.12912 93 4XX 0.27247 0.60324 0.01117 -0.11529 -0.16707 94 4YY -0.12413 -0.52863 0.12852 -0.21197 0.48032 95 4ZZ -0.17615 -0.09114 -0.07261 0.44526 -0.32336 96 4XY 0.06273 -0.11819 0.26698 -0.07460 -0.30661 97 4XZ 0.01333 -0.27522 -0.31262 0.26512 0.09567 98 4YZ 0.38449 -0.21233 0.24077 -0.16995 -0.00799 99 11 C 1S 0.03406 -0.09826 -0.01669 -0.02485 0.03183 100 2S 0.01155 -0.30061 -0.03249 0.09094 -0.02854 101 2PX 0.05895 -0.02226 -0.02890 -0.07516 0.00739 102 2PY 0.28052 0.22285 -0.07152 -0.04746 -0.26004 103 2PZ 0.31071 -0.14305 -0.04394 -0.24029 -0.02425 104 3S -0.97335 5.02849 0.68402 1.02065 -0.62191 105 3PX 0.11700 -0.58128 -0.31101 -0.10543 -0.14293 106 3PY 0.03833 1.51030 -0.19841 -0.40648 -0.46563 107 3PZ 0.54070 -1.79999 -0.53022 -0.46947 -0.12937 108 4XX 0.27130 -0.60370 -0.01080 -0.11523 0.16687 109 4YY -0.12281 0.52882 -0.12906 -0.21135 -0.48044 110 4ZZ -0.17617 0.09149 0.07288 0.44469 0.32383 111 4XY -0.06344 -0.11762 0.26691 0.07486 -0.30683 112 4XZ 0.01307 0.27532 0.31295 0.26503 -0.09538 113 4YZ -0.38496 -0.21181 0.24036 0.16965 -0.00799 114 12 C 1S -0.05411 0.05200 0.02385 0.00075 0.03836 115 2S 0.04585 0.62906 0.08547 -0.04829 0.13362 116 2PX 0.00926 -0.04060 -0.03459 -0.13809 0.04842 117 2PY 0.15271 0.03781 -0.05981 -0.07914 -0.04821 118 2PZ 0.18899 -0.17910 -0.15329 -0.29827 0.10051 119 3S 1.38172 -3.38618 -1.14210 -0.30603 -0.96692 120 3PX -0.05257 0.08674 0.27409 -0.47254 0.25781 121 3PY 0.60062 -1.77772 -0.46270 -0.09625 -0.30387 122 3PZ 0.30054 -0.49079 -0.16034 -0.94196 0.14625 123 4XX -0.18376 0.23245 0.17966 0.30622 -0.17218 124 4YY -0.40616 -0.20119 -0.06987 -0.24816 0.04776 125 4ZZ 0.51750 -0.11951 -0.19321 -0.12386 0.13615 126 4XY 0.06484 0.01224 0.20354 -0.24697 0.02758 127 4XZ 0.49724 -0.14877 0.13623 0.23660 -0.35999 128 4YZ 0.21643 -0.23675 -0.02120 -0.64366 0.00349 129 13 C 1S 0.02386 -0.03326 0.04121 0.03995 -0.00890 130 2S -0.03247 -0.11037 -0.09430 -0.08824 0.10498 131 2PX -0.09879 0.07567 0.02212 -0.13933 0.11290 132 2PY 0.10512 0.03617 -0.20035 0.05934 -0.08068 133 2PZ -0.10329 0.06912 0.00102 -0.13520 0.07828 134 3S -0.42091 1.90116 -0.33903 -0.74418 0.18961 135 3PX -0.21693 0.22250 0.09173 -0.26653 0.00166 136 3PY -0.00992 0.55237 -0.58823 0.23456 -0.51693 137 3PZ -0.14173 0.36595 0.32568 -0.26591 0.41815 138 4XX -0.03605 0.00327 0.40773 -0.05005 0.02394 139 4YY -0.03334 0.12004 -0.64059 0.13784 -0.21784 140 4ZZ 0.13998 -0.16686 0.38174 -0.00682 0.12911 141 4XY 0.17690 0.07088 0.09529 0.16374 -0.20589 142 4XZ -0.16113 -0.00129 0.01961 -0.31318 0.22921 143 4YZ 0.12567 0.05683 0.16667 0.19259 -0.27275 144 14 C 1S 0.02393 0.03322 -0.04114 0.03998 0.00897 145 2S -0.03253 0.11035 0.09412 -0.08815 -0.10513 146 2PX -0.09887 -0.07552 -0.02239 -0.13922 -0.11320 147 2PY -0.10481 0.03637 -0.20050 -0.05900 -0.08081 148 2PZ -0.10336 -0.06899 -0.00130 -0.13505 -0.07854 149 3S -0.42312 -1.90024 0.33792 -0.74426 -0.19102 150 3PX -0.21719 -0.22210 -0.09235 -0.26651 -0.00249 151 3PY 0.01143 0.55241 -0.58838 -0.23330 -0.51718 152 3PZ -0.14152 -0.36536 -0.32618 -0.26518 -0.41875 153 4XX -0.03595 -0.00325 -0.40776 -0.04999 -0.02416 154 4YY -0.03406 -0.12008 0.64062 0.13713 0.21819 155 4ZZ 0.14081 0.16676 -0.38156 -0.00611 -0.12907 156 4XY -0.17687 0.07107 0.09526 -0.16350 -0.20624 157 4XZ -0.16102 0.00159 -0.02000 -0.31297 -0.22994 158 4YZ -0.12551 0.05688 0.16654 -0.19228 -0.27296 159 15 C 1S -0.05413 -0.05190 -0.02390 0.00083 -0.03840 160 2S 0.04538 -0.62896 -0.08538 -0.04795 -0.13356 161 2PX 0.00925 0.04057 0.03447 -0.13804 -0.04861 162 2PY -0.15259 0.03801 -0.05990 0.07930 -0.04820 163 2PZ 0.18918 0.17875 0.15320 -0.29829 -0.10079 164 3S 1.38440 3.38332 1.14306 -0.30874 0.96752 165 3PX -0.05261 -0.08737 -0.27499 -0.47208 -0.25890 166 3PY -0.60236 -1.77626 -0.46313 0.09750 -0.30419 167 3PZ 0.30123 0.49022 0.15995 -0.94211 -0.14722 168 4XX -0.18403 -0.23205 -0.17949 0.30647 0.17253 169 4YY -0.40593 0.20151 0.06894 -0.24834 -0.04834 170 4ZZ 0.51751 0.11886 0.19381 -0.12396 -0.13606 171 4XY -0.06510 0.01253 0.20389 0.24657 0.02792 172 4XZ 0.49750 0.14794 -0.13548 0.23646 0.36071 173 4YZ -0.21690 -0.23635 -0.02082 0.64367 0.00405 174 16 H 1S -0.10202 0.23674 -0.04246 -0.12058 0.04987 175 2S -0.06418 -0.54332 -0.05457 0.11289 -0.04423 176 17 H 1S -0.10235 -0.23664 0.04223 -0.12047 -0.05007 177 2S -0.06339 0.54356 0.05465 0.11271 0.04432 178 18 H 1S 0.21215 0.07811 0.05473 0.12654 -0.00985 179 2S 0.01079 -0.32968 -0.18026 -0.07040 -0.05763 180 19 H 1S -0.06008 -0.00891 -0.10634 -0.05579 0.09910 181 2S 0.05509 -0.06562 0.07651 -0.01119 -0.02801 182 20 H 1S -0.06017 0.00895 0.10622 -0.05584 -0.09918 183 2S 0.05522 0.06566 -0.07646 -0.01121 0.02801 184 21 H 1S 0.21213 -0.07826 -0.05429 0.12659 0.01015 185 2S 0.01104 0.32938 0.18017 -0.07068 0.05759 186 22 H 1S -0.04856 0.11857 0.13743 -0.01478 -0.01284 187 2S -0.02627 0.00991 -0.01615 0.00716 0.16673 188 23 H 1S -0.04857 -0.11852 -0.13750 -0.01475 0.01274 189 2S -0.02614 -0.00994 0.01614 0.00729 -0.16679 171 172 173 174 175 V V V V V Eigenvalues -- 2.75474 2.76764 2.80341 2.88866 2.89672 1 1 C 1S 0.00000 0.02963 -0.00005 -0.00044 -0.07564 2 2S 0.00008 -0.04872 -0.00020 0.00132 0.24782 3 2PX -0.00001 0.10807 0.00002 -0.00227 -0.41018 4 2PY 0.32371 -0.00035 0.68771 0.28811 -0.00196 5 2PZ 0.00003 0.03159 0.00011 -0.00072 -0.13377 6 3S -0.00046 -0.80410 0.00078 0.01176 2.09071 7 3PX -0.00025 0.01685 -0.00011 -0.00275 -0.48057 8 3PY 0.36193 -0.00051 0.41749 0.31175 -0.00202 9 3PZ 0.00001 -0.00428 -0.00017 -0.00073 -0.13889 10 4XX 0.00083 0.49017 -0.00016 -0.00075 -0.14648 11 4YY -0.00107 -0.73191 0.00027 0.00308 0.57310 12 4ZZ 0.00019 0.30949 -0.00024 -0.00251 -0.45012 13 4XY -0.37906 0.00050 -0.64609 -0.27634 0.00173 14 4XZ 0.00012 0.07903 -0.00008 0.00024 0.03948 15 4YZ -0.21408 0.00020 -0.24205 0.02106 0.00015 16 2 C 1S 0.01731 0.02567 -0.10057 0.00388 0.02888 17 2S -0.00515 -0.06349 -0.63337 0.20284 -0.20320 18 2PX -0.02915 -0.22946 0.24549 -0.13462 -0.32514 19 2PY 0.27624 -0.17685 -0.24868 -0.23461 -0.09339 20 2PZ 0.02575 -0.18633 0.01825 -0.07703 -0.23133 21 3S -0.62244 -0.64592 5.69031 -0.65657 -0.95794 22 3PX 0.14737 -0.23357 0.84038 -0.12515 -0.41038 23 3PY 0.65750 -0.15307 -2.19820 0.17830 -0.30321 24 3PZ 0.17027 -0.24501 1.97405 -0.39474 -0.33624 25 4XX 0.38237 0.02110 -0.14759 -0.16560 -0.23860 26 4YY -0.60706 -0.04101 0.44220 0.44709 0.20962 27 4ZZ 0.10271 0.01678 -0.14862 -0.30446 -0.04693 28 4XY -0.04875 -0.21682 -0.03104 0.44271 -0.14810 29 4XZ -0.09809 -0.22473 0.35922 -0.19245 -0.38298 30 4YZ 0.21384 -0.23366 -0.20360 0.54105 -0.09855 31 3 C 1S -0.01725 0.02576 0.10055 -0.00354 0.02890 32 2S 0.00454 -0.06331 0.63308 -0.20517 -0.20097 33 2PX 0.02836 -0.22970 -0.24538 0.13082 -0.32674 34 2PY 0.27662 0.17598 -0.24865 -0.23348 0.09603 35 2PZ -0.02631 -0.18633 -0.01833 0.07423 -0.23226 36 3S 0.62096 -0.64987 -5.68957 0.64523 -0.96527 37 3PX -0.14807 -0.23277 -0.84041 0.12034 -0.41170 38 3PY 0.65838 0.15021 -2.19817 0.18178 0.30140 39 3PZ -0.17032 -0.24463 -1.97443 0.39081 -0.34059 40 4XX -0.38225 0.02257 0.14774 0.16273 -0.24048 41 4YY 0.60697 -0.04315 -0.44214 -0.44478 0.21452 42 4ZZ -0.10261 0.01697 0.14853 0.30414 -0.05037 43 4XY -0.04815 0.21674 -0.03087 0.44464 0.14317 44 4XZ 0.09753 -0.22512 -0.35933 0.18810 -0.38514 45 4YZ 0.21486 0.23254 -0.20402 0.54210 0.09236 46 4 H 1S -0.00006 -0.06423 0.00006 0.00004 0.01017 47 2S 0.00016 0.18121 -0.00005 -0.00097 -0.17268 48 5 H 1S 0.19003 -0.04314 -0.15258 0.32111 0.04518 49 2S -0.17878 0.04785 0.67122 -0.26470 0.01517 50 6 H 1S -0.19024 -0.04212 0.15280 -0.32072 0.04889 51 2S 0.17926 0.04713 -0.67163 0.26496 0.01223 52 7 H 1S -0.00018 -0.09586 -0.00003 -0.00033 -0.05681 53 2S 0.00028 0.19038 -0.00013 -0.00069 -0.12897 54 8 O 1S -0.01475 -0.04982 -0.04003 -0.02619 0.00125 55 2S -0.26147 -0.36183 -0.94342 0.06515 -0.02172 56 2PX -0.01759 0.00633 0.05340 -0.03026 0.04167 57 2PY 0.02386 0.07155 -0.04089 0.03686 0.04474 58 2PZ -0.01766 -0.00737 0.00703 -0.02082 0.02923 59 3S 0.82684 1.47101 3.20183 0.03730 0.05280 60 3PX 0.14376 -0.21270 -0.49577 0.32680 -1.17046 61 3PY 0.28337 0.22274 1.09267 -0.06811 -0.40294 62 3PZ 0.00155 -0.21665 -0.26975 0.13956 -0.74158 63 4XX -0.04698 0.43941 0.08279 -0.00655 0.13016 64 4YY 0.17788 -0.49140 0.28929 -0.16449 -0.29162 65 4ZZ -0.09597 -0.15893 -0.39847 -0.01081 0.23137 66 4XY 0.21390 0.17102 0.17523 0.45309 -0.73154 67 4XZ 0.04620 0.50875 0.22187 0.15784 0.27650 68 4YZ -0.02054 0.04629 0.02984 0.26568 -0.42677 69 9 O 1S 0.01462 -0.04988 0.04006 0.02617 0.00093 70 2S 0.26096 -0.36245 0.94370 -0.06551 -0.02124 71 2PX 0.01766 0.00620 -0.05331 0.03073 0.04138 72 2PY 0.02349 -0.07163 -0.04099 0.03630 -0.04519 73 2PZ 0.01768 -0.00745 -0.00704 0.02116 0.02900 74 3S -0.82405 1.47306 -3.20268 -0.03595 0.05413 75 3PX -0.14448 -0.21217 0.49557 -0.34012 -1.16619 76 3PY 0.28359 -0.22330 1.09293 -0.06359 0.40337 77 3PZ -0.00229 -0.21679 0.27001 -0.14811 -0.73956 78 4XX 0.04855 0.43910 -0.08290 0.00812 0.13011 79 4YY -0.17977 -0.49092 -0.28912 0.16079 -0.29342 80 4ZZ 0.09579 -0.15910 0.39868 0.01354 0.23112 81 4XY 0.21349 -0.17187 0.17537 0.46130 0.72600 82 4XZ -0.04462 0.50880 -0.22191 -0.15430 0.27842 83 4YZ -0.02065 -0.04625 0.02973 0.27047 0.42350 84 10 C 1S -0.04009 -0.00676 0.00412 0.00279 -0.00579 85 2S -0.23140 -0.07671 0.23641 -0.02876 0.00818 86 2PX -0.01057 -0.01539 0.00224 0.01024 0.00748 87 2PY 0.10304 0.04725 -0.00637 -0.06858 0.00495 88 2PZ -0.13186 -0.04074 -0.08848 0.06080 -0.01966 89 3S 2.98651 0.28740 0.54593 -0.35720 0.15495 90 3PX -0.51833 -0.01552 -0.20556 0.09541 -0.01473 91 3PY -0.56374 0.02916 0.05808 -0.11392 0.07379 92 3PZ -1.49737 -0.16026 -0.28791 0.30930 -0.06486 93 4XX -0.19138 -0.03633 -0.04901 0.01622 -0.01646 94 4YY -0.14203 0.00707 0.04337 0.10184 -0.02428 95 4ZZ 0.31703 0.07720 -0.04191 -0.10124 0.03064 96 4XY 0.17788 -0.01904 0.14243 -0.00253 -0.00838 97 4XZ 0.08863 0.00758 -0.02230 -0.02957 -0.00255 98 4YZ 0.04738 -0.05936 0.03043 0.04483 -0.02858 99 11 C 1S 0.04008 -0.00686 -0.00410 -0.00286 -0.00576 100 2S 0.23151 -0.07735 -0.23634 0.02879 0.00780 101 2PX 0.01060 -0.01544 -0.00222 -0.01019 0.00759 102 2PY 0.10307 -0.04760 -0.00629 -0.06865 -0.00415 103 2PZ 0.13180 -0.04109 0.08858 -0.06106 -0.01895 104 3S -2.98629 0.29500 -0.54630 0.35932 0.15115 105 3PX 0.51828 -0.01698 0.20565 -0.09566 -0.01374 106 3PY -0.56419 -0.02766 0.05806 -0.11482 -0.07207 107 3PZ 1.49728 -0.16420 0.28813 -0.31018 -0.06126 108 4XX 0.19144 -0.03676 0.04915 -0.01643 -0.01626 109 4YY 0.14181 0.00654 -0.04342 -0.10213 -0.02307 110 4ZZ -0.31690 0.07811 0.04174 0.10168 0.02946 111 4XY 0.17789 0.01864 0.14237 -0.00247 0.00836 112 4XZ -0.08867 0.00789 0.02229 0.02960 -0.00284 113 4YZ 0.04745 0.05927 0.03028 0.04518 0.02795 114 12 C 1S -0.06148 -0.00192 -0.03626 0.00851 -0.00701 115 2S -0.71532 -0.01938 -0.69288 0.23803 -0.03994 116 2PX -0.09119 -0.01393 -0.01625 -0.00754 -0.00010 117 2PY 0.00832 -0.02064 -0.09556 0.01180 -0.01438 118 2PZ 0.07764 -0.05723 -0.03393 -0.06648 -0.02051 119 3S 3.71408 -0.05635 1.81846 -0.73092 0.17159 120 3PX -0.30027 -0.05075 0.25802 -0.09374 -0.08835 121 3PY 1.68776 -0.06224 0.93028 -0.35349 0.08286 122 3PZ 0.04708 -0.21142 0.13361 -0.14082 -0.23427 123 4XX -0.04683 0.05622 0.13140 -0.00835 0.02641 124 4YY 0.18345 -0.01434 0.00437 -0.03853 -0.02678 125 4ZZ 0.07065 -0.06621 0.01643 -0.06551 -0.01362 126 4XY -0.15334 -0.04086 0.13485 -0.04472 -0.03942 127 4XZ 0.37468 -0.02808 0.04910 -0.01282 0.01010 128 4YZ 0.12618 -0.08852 0.02987 -0.09338 -0.06150 129 13 C 1S 0.04111 0.00373 0.02648 -0.00780 0.00902 130 2S 0.30579 0.06427 0.18157 -0.03239 0.08241 131 2PX -0.09189 0.00993 -0.04019 0.02267 0.00189 132 2PY 0.10033 0.00958 -0.03302 0.01466 0.02560 133 2PZ -0.12918 -0.00302 -0.02926 0.00367 -0.01685 134 3S -2.31094 -0.15267 -1.41651 0.41261 -0.29923 135 3PX -0.86238 -0.11055 -0.16003 -0.05404 -0.17890 136 3PY -0.06822 0.03101 -0.48374 0.12856 0.02469 137 3PZ -0.59116 -0.04296 -0.19816 0.06184 -0.06571 138 4XX -0.10745 -0.00531 0.06038 -0.00169 -0.02321 139 4YY 0.28580 0.01088 -0.13290 0.03265 0.01651 140 4ZZ -0.18455 -0.02970 0.05850 -0.04680 -0.00414 141 4XY 0.06007 0.02080 0.00152 0.00821 0.02343 142 4XZ -0.23460 -0.03164 0.01080 -0.03201 -0.03941 143 4YZ 0.06934 0.00242 -0.01766 0.01270 0.00443 144 14 C 1S -0.04108 0.00386 -0.02650 0.00791 0.00894 145 2S -0.30559 0.06531 -0.18148 0.03333 0.08210 146 2PX 0.09192 0.00973 0.04021 -0.02264 0.00210 147 2PY 0.10019 -0.00985 -0.03303 0.01437 -0.02580 148 2PZ 0.12911 -0.00339 0.02928 -0.00387 -0.01685 149 3S 2.31007 -0.15942 1.41654 -0.41612 -0.29501 150 3PX 0.86198 -0.11334 0.16003 0.05191 -0.17974 151 3PY -0.06860 -0.03070 -0.48379 0.12824 -0.02623 152 3PZ 0.59053 -0.04446 0.19814 -0.06258 -0.06507 153 4XX 0.10761 -0.00556 -0.06042 0.00143 -0.02330 154 4YY -0.28577 0.01167 0.13284 -0.03244 0.01701 155 4ZZ 0.18430 -0.03031 -0.05847 0.04675 -0.00473 156 4XY 0.05977 -0.02094 0.00160 0.00790 -0.02351 157 4XZ 0.23438 -0.03234 -0.01073 0.03155 -0.03985 158 4YZ 0.06908 -0.00259 -0.01755 0.01260 -0.00458 159 15 C 1S 0.06145 -0.00208 0.03627 -0.00859 -0.00692 160 2S 0.71540 -0.02102 0.69289 -0.23842 -0.03727 161 2PX 0.09118 -0.01416 0.01614 0.00755 -0.00018 162 2PY 0.00826 0.02058 -0.09561 0.01199 0.01428 163 2PZ -0.07780 -0.05702 0.03411 0.06618 -0.02131 164 3S -3.71351 -0.04668 -1.81863 0.73267 0.16347 165 3PX 0.30053 -0.05175 -0.25774 0.09253 -0.08971 166 3PY 1.68726 0.05782 0.93043 -0.35443 -0.07906 167 3PZ -0.04770 -0.21146 -0.13342 0.13789 -0.23616 168 4XX 0.04661 0.05610 -0.13159 0.00867 0.02636 169 4YY -0.18323 -0.01386 -0.00429 0.03814 -0.02720 170 4ZZ -0.07071 -0.06607 -0.01626 0.06533 -0.01441 171 4XY -0.15326 0.04136 0.13481 -0.04421 0.03999 172 4XZ -0.37434 -0.02701 -0.04903 0.01286 0.01004 173 4YZ 0.12659 0.08815 0.02969 -0.09257 0.06261 174 16 H 1S -0.10434 0.00514 -0.00483 0.00116 -0.00084 175 2S 0.36899 0.02705 0.07050 -0.05294 0.00993 176 17 H 1S 0.10432 0.00488 0.00482 -0.00119 -0.00087 177 2S -0.36903 0.02806 -0.07056 0.05308 0.00938 178 18 H 1S -0.12097 -0.01509 0.00926 0.01751 0.00356 179 2S 0.40334 -0.00215 0.13096 -0.08951 0.03087 180 19 H 1S 0.15928 0.03373 0.04595 0.00646 0.03489 181 2S 0.02292 -0.04117 0.01946 -0.03669 -0.02660 182 20 H 1S -0.15916 0.03429 -0.04596 -0.00605 0.03500 183 2S -0.02320 -0.04110 -0.01934 0.03637 -0.02696 184 21 H 1S 0.12087 -0.01542 -0.00931 -0.01742 0.00378 185 2S -0.40318 -0.00099 -0.13094 0.08986 0.02996 186 22 H 1S -0.04778 -0.00817 -0.04928 0.04260 -0.00145 187 2S 0.04710 -0.02382 -0.06053 0.05288 -0.04027 188 23 H 1S 0.04771 -0.00823 0.04930 -0.04262 -0.00098 189 2S -0.04716 -0.02358 0.06055 -0.05337 -0.03967 176 177 178 179 180 V V V V V Eigenvalues -- 2.94339 3.13273 3.13759 4.01192 4.12426 1 1 C 1S 0.00001 0.00001 0.00001 -0.12394 0.00021 2 2S -0.00004 0.00010 0.00006 0.95553 -0.00054 3 2PX 0.00004 -0.00008 -0.00007 0.16549 0.00014 4 2PY 0.05148 -0.24431 -0.21424 -0.00003 -0.05148 5 2PZ 0.00002 -0.00005 -0.00005 0.08563 0.00003 6 3S -0.00018 0.00006 0.00014 -2.06854 -0.00262 7 3PX 0.00004 -0.00004 -0.00004 0.78658 0.00073 8 3PY 0.04753 -0.62900 -0.54799 0.00008 -0.38789 9 3PZ 0.00002 -0.00019 -0.00020 0.18792 0.00061 10 4XX 0.00004 0.00011 0.00010 -0.59085 0.00046 11 4YY -0.00009 -0.00012 -0.00008 -0.37867 0.00056 12 4ZZ 0.00005 0.00009 0.00007 -0.54385 0.00066 13 4XY -0.03213 0.31436 0.27709 0.00005 -0.11057 14 4XZ -0.00001 0.00007 0.00006 -0.03180 -0.00019 15 4YZ 0.00773 0.13894 0.12361 0.00000 -0.00802 16 2 C 1S -0.00368 -0.05432 -0.03782 0.00133 -0.08582 17 2S -0.00782 -0.11692 -0.14638 0.15140 0.86325 18 2PX -0.01489 0.28897 0.27629 -0.06702 -0.15728 19 2PY -0.01930 0.18233 0.14685 -0.04207 0.10537 20 2PZ -0.00819 0.16424 0.12543 0.02318 -0.05912 21 3S 0.26748 2.62278 2.08923 -0.95700 -2.92127 22 3PX 0.17804 0.84796 0.76546 -0.33933 -1.42656 23 3PY -0.16221 -0.37533 -0.22255 -0.07593 0.59843 24 3PZ 0.15807 1.37901 1.23337 -0.43868 -1.69731 25 4XX -0.01335 0.19943 0.17173 0.01450 -0.47306 26 4YY 0.04305 -0.19556 -0.14109 -0.01755 -0.53162 27 4ZZ -0.02462 -0.01173 0.03994 0.01151 -0.40217 28 4XY 0.08449 0.33227 0.31367 0.07763 0.00808 29 4XZ -0.00127 0.36033 0.34542 -0.05415 -0.15240 30 4YZ 0.10918 0.27006 0.22169 0.06947 0.01161 31 3 C 1S 0.00368 0.05429 0.03779 0.00134 0.08435 32 2S 0.00785 0.11664 0.14616 0.15096 -0.85312 33 2PX 0.01488 -0.28900 -0.27631 -0.06695 0.15677 34 2PY -0.01930 0.18235 0.14692 0.04206 0.10598 35 2PZ 0.00818 -0.16428 -0.12548 0.02321 0.05896 36 3S -0.26758 -2.62223 -2.08874 -0.95602 2.92367 37 3PX -0.17795 -0.84797 -0.76559 -0.33905 1.42666 38 3PY -0.16211 -0.37517 -0.22258 0.07620 0.59820 39 3PZ -0.15806 -1.37885 -1.23329 -0.43802 1.69678 40 4XX 0.01334 -0.19935 -0.17172 0.01473 0.46673 41 4YY -0.04310 0.19549 0.14101 -0.01737 0.52617 42 4ZZ 0.02470 0.01175 -0.03993 0.01166 0.39616 43 4XY 0.08451 0.33235 0.31378 -0.07768 0.00819 44 4XZ 0.00131 -0.36021 -0.34537 -0.05410 0.15213 45 4YZ 0.10918 0.27006 0.22168 -0.06957 0.01171 46 4 H 1S 0.00000 -0.00001 -0.00001 0.24392 0.00001 47 2S 0.00002 0.00008 0.00007 0.04106 0.00010 48 5 H 1S 0.08591 0.13716 0.10031 0.08410 0.01908 49 2S 0.01999 0.20292 0.21228 -0.07792 -0.50183 50 6 H 1S -0.08593 -0.13717 -0.10034 0.08417 -0.01839 51 2S -0.01996 -0.20299 -0.21242 -0.07776 0.50070 52 7 H 1S -0.00001 -0.00003 -0.00003 0.21769 0.00013 53 2S 0.00002 -0.00001 -0.00003 -0.05419 0.00028 54 8 O 1S -0.00819 0.00902 0.00164 -0.39386 0.40266 55 2S -0.02831 -0.37904 -0.31923 -0.40220 0.63361 56 2PX -0.02230 0.01394 0.00485 0.04683 -0.04944 57 2PY -0.00406 0.02351 0.02237 -0.13947 0.16607 58 2PZ -0.00995 -0.01890 -0.01592 0.04419 -0.03966 59 3S 0.23057 1.26310 1.14194 4.81434 -5.56077 60 3PX 0.00837 -1.19479 -1.04489 -0.11553 0.85430 61 3PY 0.05903 0.01960 0.00966 0.97382 -0.87086 62 3PZ -0.01638 -0.65557 -0.58375 -0.16566 0.61568 63 4XX 0.00296 0.35201 0.29772 -1.26880 1.15521 64 4YY -0.03985 -0.25961 -0.24342 -1.17526 1.26412 65 4ZZ -0.00595 0.19245 0.14268 -1.33768 1.38001 66 4XY 0.03965 -0.36809 -0.32391 0.09142 0.14407 67 4XZ 0.03679 0.33598 0.30739 0.08589 -0.24397 68 4YZ 0.02819 -0.19815 -0.16616 0.00716 0.11691 69 9 O 1S 0.00818 -0.00903 -0.00165 -0.39386 -0.40286 70 2S 0.02823 0.37923 0.31938 -0.40228 -0.63427 71 2PX 0.02230 -0.01399 -0.00490 0.04684 0.04912 72 2PY -0.00408 0.02352 0.02238 0.13947 0.16611 73 2PZ 0.00995 0.01886 0.01588 0.04422 0.03960 74 3S -0.23027 -1.26346 -1.14216 4.81455 5.56448 75 3PX -0.00830 1.19489 1.04487 -0.11594 -0.85446 76 3PY 0.05898 0.01969 0.00971 -0.97382 -0.87219 77 3PZ 0.01644 0.65560 0.58373 -0.16608 -0.61646 78 4XX -0.00291 -0.35203 -0.29774 -1.26870 -1.15537 79 4YY 0.03980 0.25947 0.24329 -1.17528 -1.26466 80 4ZZ 0.00591 -0.19248 -0.14271 -1.33768 -1.38042 81 4XY 0.03949 -0.36812 -0.32387 -0.09140 0.14433 82 4XZ -0.03674 -0.33604 -0.30740 0.08596 0.24470 83 4YZ 0.02814 -0.19807 -0.16605 -0.00709 0.11728 84 10 C 1S -0.00195 -0.03545 0.04248 0.01078 -0.02493 85 2S 0.01619 0.24364 0.02660 -0.10670 0.30229 86 2PX -0.06385 -0.00051 0.00422 0.01502 0.03551 87 2PY 0.40660 -0.03710 0.05017 0.00446 0.02116 88 2PZ -0.24606 -0.10811 0.05045 0.02210 0.05301 89 3S 0.21728 1.38495 -1.17634 -0.05954 -0.97973 90 3PX -0.16089 -0.34352 0.13383 0.01885 0.10296 91 3PY 1.38264 -0.31101 0.32670 -0.00320 0.27387 92 3PZ -0.97346 -0.62996 0.45378 0.03587 0.48310 93 4XX 0.00464 -0.24462 0.22832 0.06226 -0.07056 94 4YY -0.64538 0.23488 -0.28351 0.04595 -0.22689 95 4ZZ 0.62299 -0.15401 0.09396 0.02038 -0.19377 96 4XY -0.13861 -0.05682 0.14517 -0.01290 0.00183 97 4XZ 0.18773 -0.05275 0.07182 -0.02764 -0.03248 98 4YZ -0.36681 -0.47024 0.54579 0.00448 0.02977 99 11 C 1S 0.00194 0.03547 -0.04249 0.01079 0.02335 100 2S -0.01625 -0.24355 -0.02652 -0.10685 -0.29144 101 2PX 0.06404 0.00052 -0.00424 0.01500 -0.03565 102 2PY 0.40654 -0.03699 0.05011 -0.00445 0.02158 103 2PZ 0.24607 0.10816 -0.05048 0.02209 -0.05311 104 3S -0.21741 -1.38526 1.17643 -0.05921 0.98295 105 3PX 0.16144 0.34347 -0.13377 0.01879 -0.10249 106 3PY 1.38272 -0.31117 0.32681 0.00343 0.27352 107 3PZ 0.97347 0.63013 -0.45380 0.03571 -0.48246 108 4XX -0.00478 0.24463 -0.22829 0.06234 0.06442 109 4YY 0.64553 -0.23485 0.28341 0.04604 0.22109 110 4ZZ -0.62299 0.15395 -0.09397 0.02046 0.18750 111 4XY -0.13836 -0.05705 0.14543 0.01289 0.00195 112 4XZ -0.18796 0.05256 -0.07155 -0.02763 0.03242 113 4YZ -0.36665 -0.47039 0.54587 -0.00447 0.02983 114 12 C 1S -0.00653 -0.05212 0.02011 0.02129 -0.00099 115 2S 0.09684 -0.35678 -0.32861 -0.34997 0.49159 116 2PX 0.12176 -0.00981 -0.02306 0.00066 0.00822 117 2PY 0.12835 0.00603 -0.09201 -0.01535 0.00370 118 2PZ 0.31023 0.10865 -0.17197 0.01085 -0.03380 119 3S 0.71230 2.19308 -0.31359 0.34376 -1.33068 120 3PX 0.58012 -0.09641 0.21528 -0.02608 -0.03100 121 3PY 0.20472 1.00275 -0.07246 0.22713 -0.79715 122 3PZ 1.32182 -0.06924 -0.12057 -0.14591 0.02945 123 4XX -0.20184 0.04280 0.10827 0.15652 -0.15672 124 4YY 0.06412 -0.29912 0.37346 0.12153 -0.12747 125 4ZZ 0.21655 0.32940 -0.32805 0.15155 -0.18144 126 4XY 0.24066 0.02015 0.00169 -0.00234 -0.00918 127 4XZ -0.06491 0.27480 -0.27243 0.01688 -0.08229 128 4YZ 0.56796 -0.01056 -0.00963 -0.02042 -0.01421 129 13 C 1S -0.00079 0.04246 -0.01462 -0.00353 0.01332 130 2S 0.02989 0.23144 0.15371 0.15361 -0.52577 131 2PX 0.07577 -0.06197 0.06472 -0.01314 -0.00694 132 2PY -0.12478 0.03605 -0.03855 0.02596 0.00347 133 2PZ 0.08796 -0.08293 0.04310 -0.02069 0.05048 134 3S 0.15501 -1.84606 0.02713 -0.26485 1.18694 135 3PX 0.49713 -0.57160 -0.12116 -0.15394 0.62651 136 3PY -0.75731 -0.29840 -0.13935 0.01257 0.38925 137 3PZ 0.25185 -0.29490 0.04202 -0.08360 0.13340 138 4XX 0.18923 -0.02233 0.00553 -0.07045 0.16836 139 4YY -0.36484 -0.03027 0.00695 -0.03284 0.20581 140 4ZZ 0.18387 0.05649 -0.13579 -0.05676 0.18629 141 4XY -0.07619 0.15440 -0.18491 0.01806 -0.00120 142 4XZ 0.22095 -0.11092 0.06750 -0.04174 0.05873 143 4YZ -0.09484 0.12350 -0.17091 0.00164 -0.00203 144 14 C 1S 0.00078 -0.04246 0.01460 -0.00354 -0.01478 145 2S -0.02982 -0.23144 -0.15364 0.15394 0.53507 146 2PX -0.07581 0.06197 -0.06471 -0.01317 0.00699 147 2PY -0.12476 0.03599 -0.03849 -0.02594 0.00325 148 2PZ -0.08793 0.08290 -0.04305 -0.02072 -0.05047 149 3S -0.15491 1.84601 -0.02692 -0.26568 -1.18309 150 3PX -0.49734 0.57161 0.12118 -0.15431 -0.62731 151 3PY -0.75709 -0.29859 -0.13937 -0.01241 0.38974 152 3PZ -0.25190 0.29468 -0.04195 -0.08369 -0.13364 153 4XX -0.18938 0.02248 -0.00571 -0.07059 -0.17427 154 4YY 0.36486 0.03014 -0.00686 -0.03295 -0.21086 155 4ZZ -0.18379 -0.05653 0.13576 -0.05687 -0.19206 156 4XY -0.07601 0.15435 -0.18490 -0.01805 -0.00112 157 4XZ -0.22098 0.11094 -0.06751 -0.04177 -0.05871 158 4YZ -0.09463 0.12343 -0.17085 -0.00162 -0.00191 159 15 C 1S 0.00654 0.05212 -0.02008 0.02127 -0.00003 160 2S -0.09688 0.35675 0.32854 -0.35009 -0.48547 161 2PX -0.12168 0.00976 0.02292 0.00069 -0.00834 162 2PY 0.12837 0.00596 -0.09201 0.01537 0.00334 163 2PZ -0.31021 -0.10856 0.17197 0.01087 0.03419 164 3S -0.71217 -2.19297 0.31308 0.34456 1.33345 165 3PX -0.57999 0.09676 -0.21537 -0.02627 0.03055 166 3PY 0.20503 1.00264 -0.07212 -0.22762 -0.79731 167 3PZ -1.32174 0.06926 0.12066 -0.14616 -0.02985 168 4XX 0.20209 -0.04295 -0.10829 0.15654 0.15329 169 4YY -0.06418 0.29918 -0.37332 0.12151 0.12345 170 4ZZ -0.21670 -0.32923 0.32804 0.15154 0.17843 171 4XY 0.24052 0.02024 0.00159 0.00234 -0.00892 172 4XZ 0.06511 -0.27466 0.27235 0.01691 0.08283 173 4YZ 0.56786 -0.01049 -0.00972 0.02042 -0.01425 174 16 H 1S -0.00505 0.21483 -0.21434 0.00752 0.02714 175 2S 0.02165 0.06645 0.00714 -0.00066 -0.14103 176 17 H 1S 0.00510 -0.21485 0.21435 0.00751 -0.02646 177 2S -0.02162 -0.06649 -0.00713 -0.00057 0.13943 178 18 H 1S -0.01993 0.12498 -0.16484 -0.01643 0.00083 179 2S 0.04840 0.11945 0.09061 0.10132 -0.20488 180 19 H 1S -0.02204 0.07021 0.10052 0.03222 -0.12380 181 2S -0.02855 0.04623 -0.10958 -0.02986 0.03642 182 20 H 1S 0.02201 -0.07021 -0.10053 0.03228 0.12439 183 2S 0.02852 -0.04625 0.10963 -0.02984 -0.03774 184 21 H 1S 0.01987 -0.12502 0.16478 -0.01641 -0.00025 185 2S -0.04842 -0.11944 -0.09069 0.10147 0.20396 186 22 H 1S -0.01129 -0.01643 -0.00713 0.00453 0.00981 187 2S -0.03329 0.02637 0.06466 -0.02371 -0.18478 188 23 H 1S 0.01131 0.01641 0.00713 0.00451 -0.00920 189 2S 0.03331 -0.02635 -0.06468 -0.02366 0.18304 181 182 183 184 185 V V V V V Eigenvalues -- 4.12772 4.22312 4.28834 4.36075 4.37986 1 1 C 1S 0.06781 -0.06124 -0.42860 -0.17079 0.00011 2 2S -0.26709 0.31144 2.39257 1.13187 -0.00072 3 2PX 0.01380 0.00838 0.14971 0.07005 -0.00001 4 2PY 0.00023 0.00000 0.00007 0.00004 -0.00600 5 2PZ 0.00857 -0.01779 0.07133 0.00909 0.00000 6 3S -0.74392 0.52759 2.26277 0.82264 -0.00073 7 3PX 0.18708 -0.12225 -0.01959 0.02595 0.00003 8 3PY 0.00160 0.00007 0.00006 -0.00014 -0.17736 9 3PZ 0.13632 0.02823 -0.14133 0.17674 -0.00006 10 4XX 0.20170 -0.22547 -1.67865 -0.75782 0.00046 11 4YY 0.24002 -0.23724 -1.86081 -0.78562 0.00052 12 4ZZ 0.23508 -0.22837 -1.60923 -0.67946 0.00042 13 4XY 0.00047 0.00002 -0.00002 -0.00004 -0.03128 14 4XZ -0.03825 0.01925 -0.03406 -0.05073 0.00003 15 4YZ 0.00003 0.00000 -0.00005 -0.00003 -0.01152 16 2 C 1S -0.18267 0.10058 0.09066 -0.27565 0.12047 17 2S 1.20422 -0.54867 -0.32854 1.45045 -0.96009 18 2PX -0.05506 0.00621 0.00605 -0.02180 0.01408 19 2PY -0.07611 0.05439 -0.01798 -0.04601 -0.08731 20 2PZ -0.02600 -0.00176 0.03054 -0.09471 0.02040 21 3S 0.36593 -0.35386 -0.20539 1.13099 -0.45553 22 3PX -0.00224 0.20516 -0.06622 -0.03555 -0.26263 23 3PY 0.02508 -0.09968 0.20162 0.04256 -0.03042 24 3PZ -0.07180 0.15706 -0.12791 0.19986 0.05471 25 4XX -0.75544 0.37140 0.27124 -1.08463 0.58772 26 4YY -0.66262 0.34407 0.26093 -0.94428 0.65342 27 4ZZ -0.73727 0.40178 0.32058 -1.05963 0.53527 28 4XY -0.02145 0.03172 0.01101 -0.03346 0.03568 29 4XZ -0.03230 0.05202 -0.02875 -0.05809 0.01314 30 4YZ 0.00118 0.01901 -0.02271 0.00516 0.00506 31 3 C 1S -0.18346 0.10058 0.09065 -0.27589 -0.12004 32 2S 1.21204 -0.54861 -0.32821 1.45221 0.95804 33 2PX -0.05645 0.00614 0.00596 -0.02187 -0.01414 34 2PY 0.07516 -0.05439 0.01795 0.04587 -0.08740 35 2PZ -0.02650 -0.00178 0.03050 -0.09478 -0.02031 36 3S 0.34128 -0.35468 -0.20703 1.13189 0.45297 37 3PX -0.01437 0.20467 -0.06685 -0.03517 0.26259 38 3PY -0.03006 0.09961 -0.20214 -0.04253 -0.02994 39 3PZ -0.08626 0.15642 -0.12868 0.19980 -0.05515 40 4XX -0.75975 0.37137 0.27108 -1.08576 -0.58609 41 4YY -0.66749 0.34406 0.26074 -0.94552 -0.65197 42 4ZZ -0.74095 0.40173 0.32046 -1.06063 -0.53368 43 4XY 0.02137 -0.03172 -0.01095 0.03350 0.03560 44 4XZ -0.03363 0.05198 -0.02884 -0.05813 -0.01308 45 4YZ -0.00125 -0.01903 0.02272 -0.00508 0.00503 46 4 H 1S 0.00306 -0.00880 0.09802 0.01488 0.00000 47 2S 0.05670 -0.11181 -0.43838 -0.26355 0.00015 48 5 H 1S 0.08544 -0.01540 -0.08031 0.09924 -0.05366 49 2S -0.17680 0.25306 -0.01508 -0.23736 0.12524 50 6 H 1S 0.08564 -0.01541 -0.08031 0.09932 0.05364 51 2S -0.18106 0.25291 -0.01537 -0.23756 -0.12472 52 7 H 1S 0.02026 0.01050 0.05898 0.05648 0.00000 53 2S 0.08289 -0.03960 -0.53071 -0.14955 0.00012 54 8 O 1S -0.03252 0.02765 0.08758 0.05978 0.09813 55 2S -0.08009 0.07161 -0.03085 0.03489 0.08352 56 2PX -0.04481 0.03053 0.04025 -0.03322 -0.03974 57 2PY -0.01174 0.00975 0.06791 0.05902 0.05567 58 2PZ -0.01348 0.00788 0.01270 -0.02924 -0.01990 59 3S 0.54895 -0.50883 -0.92700 -0.87413 -1.11341 60 3PX -0.01823 0.04602 0.04677 0.07127 0.00017 61 3PY 0.17428 -0.13706 0.07260 -0.02234 -0.12672 62 3PZ -0.07757 0.05797 0.05929 -0.04043 0.01664 63 4XX -0.05105 0.05054 0.32209 0.29682 0.36309 64 4YY -0.10084 0.09554 0.51885 0.26129 0.33286 65 4ZZ -0.07548 0.06994 0.22670 0.23794 0.36583 66 4XY -0.04667 0.04970 0.18205 0.03608 -0.02561 67 4XZ 0.08331 -0.05306 0.02584 0.12297 0.04394 68 4YZ -0.04686 0.03485 0.07205 -0.03681 -0.02142 69 9 O 1S -0.02914 0.02781 0.08773 0.05965 -0.09833 70 2S -0.07466 0.07185 -0.03063 0.03475 -0.08377 71 2PX -0.04521 0.03047 0.04018 -0.03316 0.03984 72 2PY 0.01035 -0.00981 -0.06790 -0.05890 0.05577 73 2PZ -0.01379 0.00785 0.01264 -0.02921 0.01998 74 3S 0.50188 -0.51094 -0.92910 -0.87260 1.11635 75 3PX -0.01089 0.04638 0.04712 0.07130 -0.00056 76 3PY -0.16688 0.13733 -0.07219 0.02223 -0.12695 77 3PZ -0.07232 0.05821 0.05956 -0.04038 -0.01682 78 4XX -0.04139 0.05099 0.32243 0.29629 -0.36386 79 4YY -0.09024 0.09607 0.51933 0.26080 -0.33364 80 4ZZ -0.06388 0.07050 0.22714 0.23743 -0.36660 81 4XY 0.04542 -0.04974 -0.18211 -0.03614 -0.02558 82 4XZ 0.08122 -0.05315 0.02567 0.12283 -0.04408 83 4YZ 0.04585 -0.03488 -0.07201 0.03678 -0.02147 84 10 C 1S -0.19016 0.18104 -0.13465 0.18653 0.20250 85 2S 1.30123 -0.98140 0.76651 -0.99310 -1.24529 86 2PX -0.01605 -0.02946 -0.00635 0.02439 0.02502 87 2PY -0.05786 0.05012 -0.03798 0.02333 -0.15013 88 2PZ -0.00270 -0.11870 0.06639 -0.06853 -0.03169 89 3S 0.43189 -0.86315 0.39935 -0.65969 -0.31033 90 3PX 0.04777 0.03725 0.01641 -0.04651 -0.23214 91 3PY 0.06368 -0.04976 -0.01288 0.00358 0.07467 92 3PZ 0.06276 0.23143 -0.07157 0.11500 -0.35735 93 4XX -0.74180 0.69627 -0.51553 0.70885 0.78045 94 4YY -0.70074 0.61142 -0.47282 0.63337 0.97495 95 4ZZ -0.76151 0.75272 -0.54271 0.71441 0.76650 96 4XY -0.00399 -0.02520 -0.00237 0.01240 0.02199 97 4XZ -0.01000 0.01210 -0.02128 0.03391 -0.00277 98 4YZ 0.00244 -0.04906 0.01557 0.00418 -0.01334 99 11 C 1S -0.19041 0.18106 -0.13472 0.18639 -0.20260 100 2S 1.30401 -0.98144 0.76694 -0.99224 1.24575 101 2PX -0.01573 -0.02949 -0.00633 0.02435 -0.02512 102 2PY 0.05764 -0.05010 0.03793 -0.02345 -0.15023 103 2PZ -0.00226 -0.11869 0.06640 -0.06854 0.03159 104 3S 0.42370 -0.86375 0.39937 -0.66006 0.31021 105 3PX 0.04860 0.03741 0.01647 -0.04615 0.23229 106 3PY -0.06600 0.04966 0.01278 -0.00369 0.07471 107 3PZ 0.06687 0.23173 -0.07148 0.11559 0.35739 108 4XX -0.74249 0.69638 -0.51578 0.70831 -0.78081 109 4YY -0.70286 0.61144 -0.47315 0.63272 -0.97524 110 4ZZ -0.76327 0.75274 -0.54296 0.71392 -0.76672 111 4XY 0.00399 0.02518 0.00239 -0.01239 0.02195 112 4XZ -0.01028 0.01212 -0.02129 0.03390 0.00276 113 4YZ -0.00270 0.04905 -0.01556 -0.00418 -0.01320 114 12 C 1S -0.10302 -0.11085 0.00686 0.03317 -0.19988 115 2S 0.63056 0.56300 -0.06308 -0.05279 0.75326 116 2PX -0.02046 -0.05660 -0.00892 -0.00104 -0.02355 117 2PY 0.04702 -0.03488 0.02491 -0.02001 -0.05245 118 2PZ 0.05386 -0.12201 0.04172 -0.05463 0.08305 119 3S 0.22106 0.58971 -0.18150 -0.07652 1.41657 120 3PX -0.02609 0.18218 0.07258 -0.08906 -0.07494 121 3PY 0.01613 0.05881 0.00213 -0.01276 0.66021 122 3PZ -0.05921 0.21470 0.05944 0.09843 0.04510 123 4XX -0.35754 -0.33491 0.04011 0.04372 -0.69489 124 4YY -0.40556 -0.44941 0.03315 0.11934 -0.64386 125 4ZZ -0.28529 -0.45929 0.10187 0.00810 -0.55325 126 4XY -0.03070 -0.04267 0.02453 -0.02967 -0.02053 127 4XZ 0.07343 0.01762 0.01912 0.00590 0.10657 128 4YZ 0.00650 -0.11338 0.04778 -0.03082 0.03356 129 13 C 1S -0.16673 -0.27398 -0.01268 0.03675 -0.14537 130 2S 1.06094 1.43498 0.08123 -0.21136 0.92096 131 2PX 0.00382 -0.02894 -0.00406 0.03258 -0.03209 132 2PY 0.02773 0.00365 0.00604 -0.00008 -0.04599 133 2PZ -0.00033 -0.01929 0.01522 -0.02699 -0.00127 134 3S 0.44666 1.16020 0.14630 -0.11254 0.17794 135 3PX -0.08943 0.06486 0.03706 -0.07540 -0.10603 136 3PY -0.03986 -0.08224 -0.05336 0.01177 -0.05410 137 3PZ -0.04897 0.02893 -0.03551 0.11918 -0.31058 138 4XX -0.67130 -1.04081 -0.04558 0.13832 -0.57977 139 4YY -0.57974 -0.90597 -0.04715 0.13084 -0.66214 140 4ZZ -0.66591 -1.02847 -0.05472 0.14389 -0.54347 141 4XY -0.00555 -0.02544 -0.00111 0.01226 -0.02351 142 4XZ 0.00000 0.03211 -0.01160 0.01209 0.02701 143 4YZ -0.00892 -0.00801 -0.00244 0.00565 -0.03013 144 14 C 1S -0.16658 -0.27395 -0.01263 0.03700 0.14555 145 2S 1.05635 1.43455 0.08086 -0.21298 -0.92192 146 2PX 0.00374 -0.02894 -0.00406 0.03261 0.03209 147 2PY -0.02777 -0.00364 -0.00606 0.00001 -0.04597 148 2PZ 0.00009 -0.01927 0.01524 -0.02697 0.00138 149 3S 0.45644 1.16067 0.14654 -0.11294 -0.17939 150 3PX -0.08411 0.06517 0.03735 -0.07515 0.10603 151 3PY 0.03660 0.08199 0.05335 -0.01189 -0.05431 152 3PZ -0.04789 0.02907 -0.03546 0.11966 0.31010 153 4XX -0.66977 -1.04059 -0.04538 0.13929 0.58053 154 4YY -0.57786 -0.90579 -0.04692 0.13199 0.66278 155 4ZZ -0.66424 -1.02829 -0.05452 0.14487 0.54424 156 4XY 0.00558 0.02547 0.00111 -0.01230 -0.02338 157 4XZ 0.00048 0.03216 -0.01160 0.01207 -0.02696 158 4YZ 0.00895 0.00803 0.00244 -0.00570 -0.03000 159 15 C 1S -0.10297 -0.11087 0.00694 0.03340 0.19947 160 2S 0.63424 0.56333 -0.06333 -0.05366 -0.75103 161 2PX -0.02042 -0.05656 -0.00894 -0.00103 0.02358 162 2PY -0.04702 0.03489 -0.02492 0.01993 -0.05234 163 2PZ 0.05356 -0.12200 0.04169 -0.05466 -0.08304 164 3S 0.20977 0.58917 -0.18219 -0.07847 -1.41405 165 3PX -0.02642 0.18219 0.07267 -0.08894 0.07519 166 3PY -0.00945 -0.05849 -0.00185 0.01378 0.65988 167 3PZ -0.05897 0.21460 0.05959 0.09841 -0.04538 168 4XX -0.35857 -0.33501 0.04033 0.04451 0.69335 169 4YY -0.40644 -0.44957 0.03341 0.12007 0.64229 170 4ZZ -0.28661 -0.45946 0.10208 0.00878 0.55162 171 4XY 0.03077 0.04263 -0.02452 0.02961 -0.02063 172 4XZ 0.07269 0.01762 0.01906 0.00578 -0.10668 173 4YZ -0.00642 0.11334 -0.04780 0.03082 0.03362 174 16 H 1S 0.07581 -0.05786 0.06029 -0.08990 -0.04489 175 2S -0.19319 0.08326 -0.09689 0.16695 0.26636 176 17 H 1S 0.07605 -0.05787 0.06031 -0.08988 0.04499 177 2S -0.19441 0.08319 -0.09698 0.16663 -0.26645 178 18 H 1S 0.05964 0.04751 0.00788 -0.02027 0.08247 179 2S -0.08609 -0.12403 0.01700 0.03342 0.05222 180 19 H 1S 0.06694 0.07180 -0.00416 0.00009 0.02485 181 2S -0.15170 -0.27593 -0.06150 0.13357 -0.20276 182 20 H 1S 0.06588 0.07175 -0.00421 0.00003 -0.02488 183 2S -0.15139 -0.27585 -0.06147 0.13391 0.20272 184 21 H 1S 0.05964 0.04750 0.00783 -0.02037 -0.08237 185 2S -0.08777 -0.12414 0.01700 0.03324 -0.05254 186 22 H 1S 0.06811 0.08767 -0.00113 -0.02115 -0.08579 187 2S -0.19144 -0.25757 0.00881 -0.04868 0.15924 188 23 H 1S 0.06817 0.08770 -0.00112 -0.02103 0.08580 189 2S -0.19304 -0.25768 0.00870 -0.04897 -0.15890 186 187 188 189 V V V V Eigenvalues -- 4.44862 4.50901 4.60323 4.87091 1 1 C 1S -0.04515 0.00004 -0.00002 -0.00001 2 2S 0.21423 -0.00020 0.00008 0.00008 3 2PX 0.05541 -0.00002 0.00001 0.00006 4 2PY 0.00000 -0.00104 0.02509 -0.05380 5 2PZ 0.00667 0.00000 0.00001 -0.00001 6 3S -0.03200 -0.00030 0.00004 -0.00015 7 3PX 0.02937 0.00006 0.00000 -0.00001 8 3PY 0.00009 0.06117 0.10490 -0.04682 9 3PZ 0.10203 0.00001 -0.00004 0.00018 10 4XX -0.18198 0.00015 -0.00007 -0.00006 11 4YY -0.15438 0.00016 -0.00004 -0.00009 12 4ZZ -0.17168 0.00015 -0.00008 -0.00004 13 4XY 0.00004 -0.00818 0.02060 -0.02145 14 4XZ 0.00265 0.00000 0.00001 -0.00001 15 4YZ 0.00001 0.01135 -0.00284 -0.00299 16 2 C 1S 0.03367 -0.04659 -0.31068 0.18577 17 2S 0.05290 0.23162 1.25903 -0.07114 18 2PX -0.01403 0.00463 0.00584 -0.07536 19 2PY -0.01685 0.02115 0.14750 -0.04655 20 2PZ 0.00971 0.02965 -0.10660 0.04505 21 3S -0.59306 0.11300 3.68964 -4.80553 22 3PX -0.01129 -0.53541 0.13460 -0.43908 23 3PY -0.09394 0.21266 -0.93511 1.07408 24 3PZ -0.24076 -0.51702 0.73525 -1.72894 25 4XX 0.03770 -0.17795 -1.10362 0.39245 26 4YY 0.07374 -0.23354 -1.31708 0.58783 27 4ZZ 0.07196 -0.17561 -1.09363 0.47050 28 4XY 0.02966 -0.01086 0.00410 -0.00299 29 4XZ 0.01274 -0.05360 -0.02106 -0.01950 30 4YZ -0.01694 -0.02540 -0.05682 0.02249 31 3 C 1S 0.03355 0.04667 0.31055 -0.18569 32 2S 0.05309 -0.23198 -1.25846 0.07122 33 2PX -0.01418 -0.00466 -0.00583 0.07543 34 2PY 0.01680 0.02113 0.14755 -0.04648 35 2PZ 0.00966 -0.02958 0.10663 -0.04506 36 3S -0.59229 -0.11339 -3.68894 4.80437 37 3PX -0.01221 0.53543 -0.13465 0.43921 38 3PY 0.09420 0.21271 -0.93519 1.07387 39 3PZ -0.24085 0.51689 -0.73561 1.72886 40 4XX 0.03742 0.17825 1.10315 -0.39239 41 4YY 0.07332 0.23379 1.31668 -0.58769 42 4ZZ 0.07163 0.17589 1.09315 -0.47027 43 4XY -0.02966 -0.01090 0.00408 -0.00302 44 4XZ 0.01262 0.05361 0.02105 0.01956 45 4YZ 0.01695 -0.02536 -0.05675 0.02252 46 4 H 1S 0.01819 0.00000 0.00001 -0.00001 47 2S -0.07049 0.00004 0.00002 -0.00007 48 5 H 1S 0.02196 -0.08375 0.05168 0.00400 49 2S -0.00215 -0.33554 -0.08747 -0.23136 50 6 H 1S 0.02197 0.08372 -0.05169 -0.00405 51 2S -0.00232 0.33569 0.08715 0.23151 52 7 H 1S 0.04390 -0.00001 0.00000 0.00004 53 2S -0.00083 0.00003 -0.00002 0.00006 54 8 O 1S -0.05024 -0.00609 -0.07064 0.14311 55 2S -0.11607 0.04419 -0.10902 0.38776 56 2PX 0.01290 0.02064 0.03441 -0.04989 57 2PY -0.01938 -0.01528 -0.04155 0.05876 58 2PZ 0.01894 -0.00464 0.03694 -0.02488 59 3S 0.80875 -0.22568 1.35942 -2.85251 60 3PX -0.10626 0.10692 -0.14820 0.66252 61 3PY 0.15833 -0.03408 0.16465 -0.41668 62 3PZ -0.09118 0.11126 -0.05942 0.29652 63 4XX -0.14958 -0.06108 -0.26283 0.37536 64 4YY -0.12398 -0.02421 -0.25078 0.46333 65 4ZZ -0.18395 -0.03983 -0.28003 0.50507 66 4XY 0.01550 0.02523 0.05488 0.03120 67 4XZ 0.01557 -0.02938 -0.11926 -0.01065 68 4YZ 0.00833 0.02750 0.03853 0.01414 69 9 O 1S -0.05004 0.00605 0.07063 -0.14313 70 2S -0.11571 -0.04426 0.10897 -0.38785 71 2PX 0.01282 -0.02063 -0.03439 0.04987 72 2PY 0.01929 -0.01526 -0.04153 0.05879 73 2PZ 0.01893 0.00466 -0.03697 0.02491 74 3S 0.80618 0.22629 -1.35924 2.85303 75 3PX -0.10587 -0.10699 0.14815 -0.66246 76 3PY -0.15791 -0.03411 0.16456 -0.41691 77 3PZ -0.09096 -0.11126 0.05950 -0.29667 78 4XX -0.14901 0.06095 0.26281 -0.37546 79 4YY -0.12330 0.02406 0.25072 -0.46331 80 4ZZ -0.18324 0.03969 0.28000 -0.50517 81 4XY -0.01558 0.02525 0.05488 0.03118 82 4XZ 0.01543 0.02936 0.11930 0.01067 83 4YZ -0.00838 0.02749 0.03857 0.01411 84 10 C 1S 0.01456 -0.22769 0.18758 0.02357 85 2S -0.07338 1.10153 -0.87636 -0.19508 86 2PX -0.03168 0.02202 -0.00767 -0.03081 87 2PY 0.08363 0.08450 -0.07765 0.04059 88 2PZ -0.11324 0.12295 -0.10420 -0.02166 89 3S -0.55626 2.39762 -1.65132 -2.53575 90 3PX 0.04406 -0.12180 0.00220 0.46777 91 3PY -0.08371 -0.40534 0.52394 0.13984 92 3PZ 0.18048 -0.68179 0.22449 1.21886 93 4XX 0.06638 -0.82468 0.66281 0.08811 94 4YY 0.09127 -1.03211 0.86169 0.19213 95 4ZZ 0.16890 -0.86997 0.71349 0.20322 96 4XY -0.02652 0.03943 0.02526 -0.04570 97 4XZ 0.03529 -0.02942 0.03319 0.02862 98 4YZ -0.13437 0.09300 -0.08400 -0.13416 99 11 C 1S 0.01495 0.22760 -0.18754 -0.02364 100 2S -0.07552 -1.10116 0.87623 0.19527 101 2PX -0.03169 -0.02201 0.00763 0.03087 102 2PY -0.08337 0.08450 -0.07771 0.04056 103 2PZ -0.11334 -0.12289 0.10410 0.02174 104 3S -0.55799 -2.39745 1.65074 2.53609 105 3PX 0.04389 0.12170 -0.00202 -0.46794 106 3PY 0.08310 -0.40530 0.52404 0.14018 107 3PZ 0.18025 0.68167 -0.22430 -1.21903 108 4XX 0.06786 0.82439 -0.66265 -0.08834 109 4YY 0.09310 1.03180 -0.86155 -0.19233 110 4ZZ 0.17030 0.86965 -0.71328 -0.20347 111 4XY 0.02650 0.03952 0.02519 -0.04575 112 4XZ 0.03536 0.02945 -0.03315 -0.02868 113 4YZ 0.13443 0.09300 -0.08391 -0.13412 114 12 C 1S -0.32479 -0.08618 0.02286 0.39277 115 2S 1.72520 0.30544 -0.54968 -0.87420 116 2PX -0.00028 -0.02472 0.00164 0.04545 117 2PY -0.10201 -0.06431 0.03229 0.21923 118 2PZ -0.01363 -0.08248 0.04370 0.00575 119 3S 2.16655 0.90307 -0.12067 -5.51831 120 3PX 0.01946 0.15435 0.31089 -0.05247 121 3PY 0.23863 0.30486 -0.00228 -2.02304 122 3PZ -0.10249 0.27122 0.03778 -0.03706 123 4XX -1.23429 -0.21754 0.24223 1.19498 124 4YY -1.24356 -0.31292 0.19323 1.21163 125 4ZZ -1.34392 -0.40349 0.32764 1.30181 126 4XY 0.03540 -0.04847 0.05220 -0.04593 127 4XZ -0.10953 0.03197 0.03953 0.05681 128 4YZ -0.01717 -0.10895 0.02982 0.00117 129 13 C 1S 0.15502 -0.29142 -0.11649 -0.17103 130 2S -0.79185 1.32789 0.58087 0.43162 131 2PX 0.05397 -0.05426 -0.04238 0.02023 132 2PY -0.02483 -0.05014 -0.01610 0.00945 133 2PZ 0.05705 -0.03209 -0.00604 -0.00111 134 3S -1.21306 2.29886 1.01277 3.92800 135 3PX -0.17612 0.15620 0.15110 0.65353 136 3PY 0.10616 0.32365 0.04776 0.64170 137 3PZ -0.15394 -0.00279 -0.05639 0.74973 138 4XX 0.63504 -1.02478 -0.43258 -0.51983 139 4YY 0.53406 -1.17952 -0.50537 -0.59574 140 4ZZ 0.65586 -1.01252 -0.42305 -0.54999 141 4XY -0.08113 0.00037 0.03826 0.09693 142 4XZ 0.08047 0.02241 -0.03035 -0.06908 143 4YZ -0.07658 0.02099 -0.00172 0.09886 144 14 C 1S 0.15475 0.29145 0.11664 0.17102 145 2S -0.79036 -1.32797 -0.58147 -0.43156 146 2PX 0.05390 0.05427 0.04244 -0.02023 147 2PY 0.02488 -0.05016 -0.01611 0.00946 148 2PZ 0.05704 0.03211 0.00605 0.00107 149 3S -1.21199 -2.29888 -1.01402 -3.92785 150 3PX -0.17613 -0.15613 -0.15136 -0.65356 151 3PY -0.10624 0.32377 0.04765 0.64194 152 3PZ -0.15435 0.00275 0.05638 -0.74932 153 4XX 0.63412 1.02485 0.43313 0.51982 154 4YY 0.53283 1.17961 0.50582 0.59561 155 4ZZ 0.65486 1.01261 0.42363 0.54996 156 4XY 0.08110 0.00043 0.03832 0.09696 157 4XZ 0.08053 -0.02241 0.03041 0.06911 158 4YZ 0.07656 0.02104 -0.00165 0.09881 159 15 C 1S -0.32508 0.08617 -0.02312 -0.39277 160 2S 1.72593 -0.30543 0.55114 0.87379 161 2PX -0.00027 0.02467 -0.00172 -0.04525 162 2PY 0.10205 -0.06431 0.03236 0.21920 163 2PZ -0.01350 0.08247 -0.04365 -0.00580 164 3S 2.16866 -0.90302 0.12229 5.51884 165 3PX 0.01957 -0.15414 -0.31110 0.05207 166 3PY -0.23931 0.30483 -0.00220 -2.02280 167 3PZ -0.10251 -0.27106 -0.03786 0.03701 168 4XX -1.23520 0.21744 -0.24332 -1.19472 169 4YY -1.24440 0.31292 -0.19426 -1.21160 170 4ZZ -1.34455 0.40350 -0.32875 -1.30163 171 4XY -0.03542 -0.04846 0.05219 -0.04594 172 4XZ -0.10938 -0.03202 -0.03952 -0.05689 173 4YZ 0.01718 -0.10897 0.02986 0.00117 174 16 H 1S 0.02608 0.05787 -0.05291 -0.00950 175 2S 0.00565 -0.02994 0.10348 -0.20085 176 17 H 1S 0.02599 -0.05782 0.05292 0.00958 177 2S 0.00601 0.02990 -0.10341 0.20089 178 18 H 1S 0.06095 0.02983 -0.02731 -0.05777 179 2S -0.29864 -0.01814 0.01152 -0.08155 180 19 H 1S -0.01555 -0.01872 -0.01553 -0.11006 181 2S 0.16953 -0.32383 -0.21091 -0.09258 182 20 H 1S -0.01554 0.01871 0.01553 0.11005 183 2S 0.16913 0.32372 0.21118 0.09268 184 21 H 1S 0.06100 -0.02981 0.02735 0.05773 185 2S -0.29869 0.01815 -0.01186 0.08136 186 22 H 1S -0.00546 -0.02204 -0.00318 0.13585 187 2S 0.14794 0.27659 0.04655 0.15714 188 23 H 1S -0.00555 0.02205 0.00317 -0.13584 189 2S 0.14807 -0.27656 -0.04649 -0.15719 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.04988 2 2S -0.06565 0.34507 3 2PX -0.01935 0.03140 0.38994 4 2PY 0.00000 0.00000 0.00001 0.29478 5 2PZ -0.00692 0.01464 -0.02506 -0.00001 0.46070 6 3S -0.14933 0.26010 0.06912 0.00003 0.01026 7 3PX -0.01725 0.03492 0.12990 -0.00001 0.00343 8 3PY 0.00000 0.00001 -0.00002 0.07132 -0.00002 9 3PZ -0.00163 0.00467 -0.00311 -0.00002 0.16102 10 4XX -0.01697 -0.00181 0.00431 0.00000 -0.01505 11 4YY -0.01319 -0.01006 -0.02120 0.00000 -0.00793 12 4ZZ -0.01826 0.00097 0.01463 0.00000 0.02225 13 4XY 0.00000 0.00000 -0.00001 -0.02764 0.00000 14 4XZ 0.00017 0.00018 -0.01751 0.00000 0.01527 15 4YZ 0.00000 0.00000 0.00000 -0.01019 -0.00001 16 2 C 1S -0.00314 0.00673 -0.01267 0.00315 -0.00739 17 2S 0.00638 -0.01753 0.03068 -0.00785 0.01914 18 2PX 0.01152 -0.03149 0.02355 -0.03053 0.02701 19 2PY -0.00990 0.03286 -0.02100 -0.02357 -0.00823 20 2PZ 0.00088 0.00092 0.02322 -0.03727 -0.00102 21 3S 0.00659 -0.00918 0.04599 0.01696 0.03497 22 3PX 0.00869 -0.01918 0.02153 -0.02819 0.02187 23 3PY -0.00707 0.01699 -0.00388 -0.02953 0.00444 24 3PZ -0.00109 0.00905 0.00788 -0.02186 -0.00484 25 4XX -0.00090 0.00265 -0.00613 0.00294 -0.00295 26 4YY 0.00096 -0.00239 0.00374 -0.00283 0.00195 27 4ZZ -0.00057 0.00111 -0.00264 0.00156 -0.00165 28 4XY 0.00137 -0.00301 0.00532 -0.00802 0.00252 29 4XZ 0.00004 0.00068 -0.00384 -0.00057 -0.00166 30 4YZ 0.00181 -0.00437 0.00547 -0.00723 0.00160 31 3 C 1S -0.00314 0.00673 -0.01268 -0.00315 -0.00739 32 2S 0.00638 -0.01754 0.03069 0.00784 0.01915 33 2PX 0.01152 -0.03149 0.02354 0.03053 0.02702 34 2PY 0.00990 -0.03286 0.02099 -0.02360 0.00822 35 2PZ 0.00088 0.00091 0.02324 0.03727 -0.00102 36 3S 0.00660 -0.00919 0.04600 -0.01697 0.03496 37 3PX 0.00869 -0.01918 0.02152 0.02819 0.02188 38 3PY 0.00707 -0.01698 0.00386 -0.02953 -0.00445 39 3PZ -0.00109 0.00906 0.00788 0.02186 -0.00485 40 4XX -0.00090 0.00265 -0.00613 -0.00294 -0.00296 41 4YY 0.00096 -0.00239 0.00375 0.00283 0.00195 42 4ZZ -0.00057 0.00112 -0.00264 -0.00156 -0.00165 43 4XY -0.00137 0.00302 -0.00532 -0.00802 -0.00252 44 4XZ 0.00004 0.00068 -0.00384 0.00057 -0.00166 45 4YZ -0.00181 0.00437 -0.00547 -0.00723 -0.00160 46 4 H 1S -0.06049 0.12724 0.04986 -0.00002 0.27570 47 2S -0.01309 0.03866 0.02088 -0.00002 0.22751 48 5 H 1S -0.00639 0.01742 -0.02347 0.02368 -0.00883 49 2S -0.00664 0.01862 -0.03202 0.02341 -0.02335 50 6 H 1S -0.00640 0.01743 -0.02348 -0.02368 -0.00883 51 2S -0.00665 0.01863 -0.03205 -0.02341 -0.02335 52 7 H 1S -0.05869 0.11885 0.21471 0.00001 -0.17350 53 2S -0.00827 0.02349 0.17724 0.00002 -0.16444 54 8 O 1S 0.00368 -0.00203 0.02027 0.02802 0.00808 55 2S -0.00673 0.00298 -0.04949 -0.06708 -0.01883 56 2PX -0.03469 0.07270 -0.09685 -0.17468 -0.03598 57 2PY -0.05993 0.13213 -0.18917 -0.22059 -0.06972 58 2PZ -0.01058 0.01812 -0.03505 -0.06348 -0.01040 59 3S 0.01956 -0.05250 -0.03487 -0.03412 -0.01699 60 3PX -0.01125 0.02665 -0.05638 -0.07984 -0.00579 61 3PY -0.03578 0.07756 -0.11133 -0.13353 -0.03810 62 3PZ -0.00086 -0.00021 -0.00522 -0.02268 -0.02128 63 4XX -0.00074 0.00110 0.00914 0.00066 -0.00076 64 4YY -0.00707 0.01324 -0.01503 -0.01035 -0.00495 65 4ZZ 0.00146 -0.00268 0.00327 0.00276 0.00640 66 4XY -0.00477 0.00902 -0.00117 -0.00632 -0.00327 67 4XZ -0.00072 0.00063 0.00111 0.00042 0.00698 68 4YZ -0.00109 0.00218 -0.00150 0.00045 0.00678 69 9 O 1S 0.00368 -0.00202 0.02026 -0.02801 0.00807 70 2S -0.00672 0.00296 -0.04946 0.06705 -0.01881 71 2PX -0.03469 0.07269 -0.09684 0.17468 -0.03595 72 2PY 0.05992 -0.13210 0.18914 -0.22065 0.06967 73 2PZ -0.01056 0.01808 -0.03499 0.06341 -0.01039 74 3S 0.01957 -0.05250 -0.03485 0.03408 -0.01700 75 3PX -0.01125 0.02665 -0.05638 0.07985 -0.00578 76 3PY 0.03577 -0.07755 0.11133 -0.13357 0.03808 77 3PZ -0.00085 -0.00023 -0.00520 0.02264 -0.02127 78 4XX -0.00074 0.00110 0.00914 -0.00067 -0.00076 79 4YY -0.00707 0.01324 -0.01503 0.01036 -0.00495 80 4ZZ 0.00146 -0.00268 0.00327 -0.00276 0.00639 81 4XY 0.00477 -0.00902 0.00117 -0.00632 0.00327 82 4XZ -0.00072 0.00063 0.00111 -0.00043 0.00698 83 4YZ 0.00109 -0.00218 0.00149 0.00046 -0.00678 84 10 C 1S -0.00021 0.00045 -0.00019 0.00002 0.00044 85 2S 0.00037 -0.00093 -0.00090 0.00104 0.00038 86 2PX 0.00255 -0.01070 0.00184 0.01260 -0.00407 87 2PY -0.00074 0.00231 -0.00183 -0.00063 -0.00065 88 2PZ -0.00129 0.00344 0.00043 -0.00512 -0.00103 89 3S 0.00094 0.00128 -0.00189 0.00092 -0.00742 90 3PX 0.00300 -0.01040 0.00524 0.00692 -0.00286 91 3PY -0.00022 0.00173 -0.00230 -0.00236 -0.00161 92 3PZ -0.00183 0.00464 -0.00312 -0.00256 0.00213 93 4XX -0.00009 0.00005 -0.00001 -0.00017 0.00037 94 4YY 0.00002 -0.00008 -0.00020 0.00003 0.00024 95 4ZZ -0.00012 0.00036 -0.00074 0.00072 -0.00003 96 4XY -0.00007 0.00038 -0.00013 0.00085 0.00004 97 4XZ 0.00017 -0.00037 0.00031 -0.00048 0.00002 98 4YZ 0.00003 -0.00012 -0.00002 -0.00028 -0.00005 99 11 C 1S -0.00021 0.00045 -0.00019 -0.00002 0.00044 100 2S 0.00037 -0.00093 -0.00090 -0.00104 0.00038 101 2PX 0.00255 -0.01070 0.00184 -0.01260 -0.00407 102 2PY 0.00074 -0.00231 0.00183 -0.00062 0.00065 103 2PZ -0.00129 0.00344 0.00043 0.00512 -0.00103 104 3S 0.00094 0.00127 -0.00187 -0.00092 -0.00741 105 3PX 0.00299 -0.01039 0.00524 -0.00691 -0.00285 106 3PY 0.00022 -0.00173 0.00229 -0.00236 0.00161 107 3PZ -0.00183 0.00464 -0.00312 0.00256 0.00213 108 4XX -0.00009 0.00005 -0.00001 0.00017 0.00037 109 4YY 0.00002 -0.00008 -0.00020 -0.00003 0.00024 110 4ZZ -0.00012 0.00036 -0.00074 -0.00072 -0.00003 111 4XY 0.00007 -0.00038 0.00013 0.00085 -0.00004 112 4XZ 0.00017 -0.00037 0.00031 0.00048 0.00002 113 4YZ -0.00003 0.00012 0.00002 -0.00028 0.00005 114 12 C 1S 0.00027 -0.00037 0.00136 0.00231 -0.00019 115 2S 0.00024 -0.00033 -0.00247 -0.00449 0.00111 116 2PX -0.00298 0.00787 -0.01144 -0.02130 -0.00274 117 2PY -0.00030 0.00138 -0.00154 -0.00325 -0.00073 118 2PZ 0.00114 -0.00187 0.00334 0.00769 0.00114 119 3S -0.00367 0.00581 -0.01152 -0.01389 0.00543 120 3PX -0.00193 0.00376 -0.00373 -0.01391 -0.00371 121 3PY -0.00126 0.00123 -0.00221 0.00029 0.00570 122 3PZ 0.00180 -0.00620 0.01194 0.01120 0.00117 123 4XX 0.00012 -0.00003 0.00057 0.00046 -0.00027 124 4YY 0.00016 -0.00029 -0.00007 -0.00011 0.00020 125 4ZZ 0.00000 0.00021 -0.00019 0.00036 0.00013 126 4XY -0.00009 0.00008 -0.00001 -0.00032 -0.00026 127 4XZ 0.00028 -0.00103 0.00039 -0.00031 0.00035 128 4YZ 0.00002 -0.00011 0.00014 0.00006 0.00013 129 13 C 1S -0.00054 0.00145 -0.00150 -0.00098 -0.00051 130 2S 0.00085 -0.00315 0.00258 0.00132 0.00143 131 2PX 0.00145 -0.00494 0.00379 0.00600 0.00241 132 2PY -0.00079 0.00162 -0.00212 -0.00249 -0.00040 133 2PZ 0.00008 -0.00042 -0.00053 -0.00263 -0.00198 134 3S 0.00408 -0.01163 0.01697 0.00749 0.00016 135 3PX 0.00122 -0.00216 0.00153 0.00583 0.00061 136 3PY -0.00091 0.00357 -0.00550 -0.00294 -0.00067 137 3PZ 0.00031 -0.00057 0.00191 -0.00001 -0.00484 138 4XX -0.00031 0.00073 -0.00097 -0.00137 -0.00043 139 4YY 0.00000 -0.00023 0.00021 0.00013 0.00010 140 4ZZ 0.00011 -0.00036 0.00065 0.00087 0.00016 141 4XY 0.00001 -0.00001 0.00000 -0.00032 -0.00004 142 4XZ 0.00012 -0.00023 0.00023 0.00014 0.00011 143 4YZ 0.00000 0.00009 -0.00020 0.00001 0.00009 144 14 C 1S -0.00054 0.00146 -0.00150 0.00098 -0.00051 145 2S 0.00085 -0.00316 0.00258 -0.00132 0.00143 146 2PX 0.00145 -0.00494 0.00379 -0.00601 0.00241 147 2PY 0.00079 -0.00162 0.00213 -0.00249 0.00040 148 2PZ 0.00008 -0.00043 -0.00052 0.00262 -0.00198 149 3S 0.00408 -0.01164 0.01698 -0.00750 0.00015 150 3PX 0.00122 -0.00217 0.00154 -0.00584 0.00061 151 3PY 0.00091 -0.00357 0.00551 -0.00294 0.00067 152 3PZ 0.00032 -0.00058 0.00192 0.00001 -0.00484 153 4XX -0.00031 0.00073 -0.00097 0.00137 -0.00043 154 4YY 0.00000 -0.00023 0.00021 -0.00013 0.00010 155 4ZZ 0.00011 -0.00036 0.00065 -0.00087 0.00016 156 4XY -0.00001 0.00000 0.00000 -0.00032 0.00004 157 4XZ 0.00012 -0.00023 0.00023 -0.00014 0.00011 158 4YZ 0.00000 -0.00009 0.00020 0.00001 -0.00009 159 15 C 1S 0.00027 -0.00037 0.00136 -0.00231 -0.00019 160 2S 0.00024 -0.00033 -0.00248 0.00450 0.00111 161 2PX -0.00298 0.00788 -0.01145 0.02131 -0.00274 162 2PY 0.00030 -0.00138 0.00154 -0.00325 0.00074 163 2PZ 0.00114 -0.00187 0.00334 -0.00769 0.00114 164 3S -0.00368 0.00581 -0.01153 0.01392 0.00544 165 3PX -0.00193 0.00376 -0.00373 0.01391 -0.00371 166 3PY 0.00126 -0.00123 0.00220 0.00029 -0.00571 167 3PZ 0.00180 -0.00621 0.01196 -0.01121 0.00117 168 4XX 0.00012 -0.00003 0.00057 -0.00046 -0.00027 169 4YY 0.00016 -0.00029 -0.00007 0.00011 0.00020 170 4ZZ 0.00000 0.00021 -0.00019 -0.00036 0.00013 171 4XY 0.00009 -0.00009 0.00001 -0.00032 0.00026 172 4XZ 0.00028 -0.00103 0.00039 0.00031 0.00035 173 4YZ -0.00002 0.00011 -0.00014 0.00006 -0.00013 174 16 H 1S -0.00011 -0.00047 -0.00046 0.00124 -0.00164 175 2S 0.00008 -0.00106 0.00132 0.00019 0.00139 176 17 H 1S -0.00011 -0.00046 -0.00046 -0.00124 -0.00164 177 2S 0.00007 -0.00106 0.00131 -0.00019 0.00140 178 18 H 1S 0.00010 -0.00066 -0.00114 -0.00163 0.00107 179 2S 0.00086 -0.00313 0.00343 0.00630 0.00331 180 19 H 1S 0.00065 -0.00191 0.00270 0.00507 0.00138 181 2S 0.00001 0.00066 0.00041 0.00585 -0.00251 182 20 H 1S 0.00065 -0.00191 0.00270 -0.00507 0.00138 183 2S 0.00001 0.00067 0.00041 -0.00584 -0.00251 184 21 H 1S 0.00010 -0.00066 -0.00114 0.00164 0.00106 185 2S 0.00086 -0.00313 0.00343 -0.00631 0.00331 186 22 H 1S -0.00085 0.00271 -0.00323 0.00622 -0.00156 187 2S -0.00217 0.00712 -0.00980 0.00906 -0.00118 188 23 H 1S -0.00085 0.00271 -0.00322 -0.00622 -0.00156 189 2S -0.00217 0.00711 -0.00980 -0.00906 -0.00118 6 7 8 9 10 6 3S 0.23162 7 3PX 0.03445 0.05548 8 3PY 0.00001 -0.00001 0.02776 9 3PZ -0.00043 -0.00132 -0.00001 0.06558 10 4XX 0.00000 -0.00077 0.00000 -0.00237 0.00243 11 4YY -0.01252 -0.00632 0.00000 -0.00359 -0.00114 12 4ZZ 0.00474 0.00611 0.00000 0.00601 -0.00063 13 4XY 0.00000 0.00000 -0.00411 0.00000 0.00000 14 4XZ -0.00242 -0.00338 0.00000 0.00255 -0.00114 15 4YZ 0.00000 0.00000 -0.00225 0.00000 0.00000 16 2 C 1S 0.01015 -0.01056 0.00295 -0.00561 -0.00080 17 2S -0.01294 0.01965 -0.00741 0.00942 0.00210 18 2PX -0.04934 -0.00270 -0.03170 0.01389 0.00733 19 2PY 0.04941 -0.01598 -0.00308 -0.00429 0.00190 20 2PZ -0.00081 0.03442 -0.02777 -0.00634 0.00471 21 3S 0.00519 0.02793 0.00490 0.00687 -0.00284 22 3PX -0.02302 -0.00698 -0.01052 0.01224 0.00316 23 3PY 0.02300 0.00174 0.00031 -0.00258 -0.00097 24 3PZ 0.01582 0.01560 -0.00461 -0.00742 0.00061 25 4XX 0.00059 -0.00036 -0.00022 -0.00345 -0.00048 26 4YY -0.00173 0.00157 0.00093 0.00071 -0.00031 27 4ZZ 0.00098 -0.00328 -0.00015 0.00177 0.00078 28 4XY -0.00263 0.00344 -0.00335 0.00021 -0.00045 29 4XZ -0.00112 -0.00084 -0.00257 0.00039 0.00076 30 4YZ -0.00502 0.00130 -0.00314 0.00124 0.00012 31 3 C 1S 0.01015 -0.01056 -0.00294 -0.00561 -0.00080 32 2S -0.01295 0.01965 0.00739 0.00943 0.00210 33 2PX -0.04935 -0.00270 0.03168 0.01390 0.00733 34 2PY -0.04942 0.01598 -0.00311 0.00430 -0.00190 35 2PZ -0.00081 0.03443 0.02777 -0.00634 0.00471 36 3S 0.00518 0.02793 -0.00491 0.00687 -0.00284 37 3PX -0.02302 -0.00700 0.01051 0.01224 0.00315 38 3PY -0.02301 -0.00175 0.00030 0.00258 0.00097 39 3PZ 0.01583 0.01561 0.00461 -0.00743 0.00061 40 4XX 0.00059 -0.00036 0.00022 -0.00345 -0.00048 41 4YY -0.00173 0.00157 -0.00093 0.00071 -0.00031 42 4ZZ 0.00098 -0.00328 0.00015 0.00177 0.00078 43 4XY 0.00263 -0.00344 -0.00335 -0.00021 0.00045 44 4XZ -0.00112 -0.00084 0.00257 0.00039 0.00076 45 4YZ 0.00502 -0.00130 -0.00314 -0.00124 -0.00013 46 4 H 1S 0.10523 0.03670 -0.00001 0.08871 -0.01010 47 2S 0.03141 0.02453 -0.00001 0.06329 -0.01138 48 5 H 1S 0.02692 -0.01896 0.01606 0.00207 0.00020 49 2S 0.02466 -0.02621 0.01286 0.00066 0.00292 50 6 H 1S 0.02693 -0.01896 -0.01606 0.00206 0.00020 51 2S 0.02467 -0.02621 -0.01286 0.00065 0.00292 52 7 H 1S 0.11410 0.06670 0.00000 -0.04677 0.01189 53 2S 0.03153 0.03661 0.00000 -0.02962 0.01582 54 8 O 1S 0.02965 -0.00241 0.00259 -0.00277 0.00099 55 2S -0.07504 0.00617 -0.00242 0.00519 -0.00186 56 2PX 0.04354 -0.01033 -0.07789 -0.04616 -0.02082 57 2PY 0.09850 -0.06247 -0.01594 -0.02577 0.00948 58 2PZ 0.00495 -0.04482 -0.01986 0.04517 0.01054 59 3S -0.13433 0.01246 0.00763 0.01191 -0.00485 60 3PX 0.01206 -0.00013 -0.04101 -0.02741 -0.01459 61 3PY 0.05908 -0.03570 -0.00585 -0.01362 0.00612 62 3PZ -0.00682 -0.02735 -0.00589 0.02748 0.00907 63 4XX 0.00253 0.00327 -0.00023 0.00008 0.00018 64 4YY 0.00995 -0.00460 -0.00088 -0.00199 0.00064 65 4ZZ -0.00061 0.00084 0.00006 0.00090 -0.00056 66 4XY 0.00667 0.00074 -0.00320 -0.00251 -0.00093 67 4XZ -0.00039 0.00116 0.00090 0.00266 -0.00004 68 4YZ 0.00167 -0.00140 -0.00068 0.00418 -0.00001 69 9 O 1S 0.02965 -0.00241 -0.00259 -0.00277 0.00099 70 2S -0.07504 0.00618 0.00242 0.00519 -0.00186 71 2PX 0.04357 -0.01033 0.07792 -0.04617 -0.02081 72 2PY -0.09852 0.06251 -0.01597 0.02576 -0.00948 73 2PZ 0.00490 -0.04483 0.01984 0.04520 0.01054 74 3S -0.13434 0.01247 -0.00764 0.01191 -0.00485 75 3PX 0.01209 -0.00013 0.04104 -0.02742 -0.01459 76 3PY -0.05909 0.03573 -0.00587 0.01362 -0.00613 77 3PZ -0.00686 -0.02735 0.00588 0.02751 0.00906 78 4XX 0.00253 0.00327 0.00023 0.00008 0.00018 79 4YY 0.00996 -0.00460 0.00088 -0.00199 0.00064 80 4ZZ -0.00061 0.00084 -0.00006 0.00090 -0.00056 81 4XY -0.00667 -0.00074 -0.00320 0.00251 0.00093 82 4XZ -0.00039 0.00116 -0.00090 0.00266 -0.00004 83 4YZ -0.00166 0.00140 -0.00068 -0.00418 0.00001 84 10 C 1S 0.00163 -0.00074 -0.00013 0.00020 -0.00009 85 2S -0.00175 0.00010 0.00005 -0.00051 -0.00044 86 2PX -0.00665 -0.02493 0.01586 -0.00434 0.00044 87 2PY 0.00142 0.00075 -0.00148 -0.00234 -0.00025 88 2PZ 0.00526 0.00663 -0.00356 -0.00296 -0.00041 89 3S 0.00125 -0.00036 0.00331 0.00191 0.00161 90 3PX -0.00937 -0.01783 0.00997 0.00053 0.00123 91 3PY 0.00196 0.00140 -0.00365 -0.00216 -0.00035 92 3PZ 0.00541 0.00728 -0.00532 -0.00404 -0.00157 93 4XX 0.00004 -0.00007 -0.00030 0.00023 0.00007 94 4YY -0.00007 0.00005 -0.00019 -0.00008 -0.00006 95 4ZZ 0.00060 -0.00013 0.00076 -0.00071 -0.00019 96 4XY 0.00040 0.00075 0.00114 -0.00007 -0.00006 97 4XZ -0.00059 -0.00011 -0.00051 0.00021 0.00005 98 4YZ -0.00008 -0.00037 -0.00010 -0.00013 -0.00002 99 11 C 1S 0.00163 -0.00074 0.00013 0.00020 -0.00009 100 2S -0.00176 0.00010 -0.00005 -0.00051 -0.00044 101 2PX -0.00664 -0.02491 -0.01585 -0.00434 0.00044 102 2PY -0.00142 -0.00074 -0.00147 0.00234 0.00025 103 2PZ 0.00526 0.00663 0.00356 -0.00295 -0.00041 104 3S 0.00125 -0.00034 -0.00331 0.00190 0.00161 105 3PX -0.00937 -0.01783 -0.00997 0.00053 0.00123 106 3PY -0.00195 -0.00138 -0.00365 0.00216 0.00034 107 3PZ 0.00540 0.00727 0.00532 -0.00403 -0.00156 108 4XX 0.00004 -0.00007 0.00030 0.00023 0.00007 109 4YY -0.00007 0.00005 0.00019 -0.00008 -0.00006 110 4ZZ 0.00060 -0.00013 -0.00076 -0.00071 -0.00019 111 4XY -0.00040 -0.00075 0.00114 0.00007 0.00006 112 4XZ -0.00059 -0.00011 0.00051 0.00021 0.00005 113 4YZ 0.00008 0.00037 -0.00010 0.00013 0.00002 114 12 C 1S -0.00011 0.00091 0.00176 0.00031 0.00038 115 2S -0.00143 -0.00221 -0.00297 -0.00114 -0.00037 116 2PX 0.01459 -0.00299 -0.02400 -0.01039 -0.00278 117 2PY 0.00083 -0.00133 -0.00633 -0.00087 -0.00051 118 2PZ -0.00542 0.00394 0.01163 0.00566 0.00110 119 3S 0.00442 -0.00017 -0.00330 -0.00743 -0.00272 120 3PX 0.00691 -0.00163 -0.01830 -0.00653 -0.00166 121 3PY 0.00086 0.00249 -0.00132 -0.00362 -0.00214 122 3PZ -0.00892 0.00282 0.01092 0.00588 0.00123 123 4XX 0.00036 0.00001 -0.00026 0.00012 0.00011 124 4YY -0.00018 -0.00014 0.00009 0.00009 0.00000 125 4ZZ 0.00015 0.00032 0.00034 0.00010 -0.00001 126 4XY 0.00023 -0.00005 -0.00020 -0.00030 -0.00007 127 4XZ -0.00132 -0.00112 -0.00033 0.00018 0.00008 128 4YZ -0.00028 0.00004 0.00009 0.00027 0.00004 129 13 C 1S 0.00214 0.00085 -0.00014 -0.00081 -0.00030 130 2S -0.00368 -0.00243 0.00061 0.00134 0.00069 131 2PX -0.00725 -0.00253 0.00592 0.00148 0.00092 132 2PY 0.00447 -0.00088 -0.00186 -0.00003 0.00011 133 2PZ -0.00090 -0.00502 -0.00317 0.00104 0.00026 134 3S -0.01288 -0.00459 -0.00563 0.00580 0.00219 135 3PX -0.00264 -0.00041 0.00171 -0.00013 -0.00009 136 3PY 0.00542 0.00044 -0.00377 -0.00114 -0.00032 137 3PZ -0.00071 -0.00325 -0.00149 0.00192 0.00111 138 4XX 0.00106 -0.00011 -0.00128 -0.00064 -0.00020 139 4YY -0.00024 -0.00020 0.00032 0.00019 0.00009 140 4ZZ -0.00076 0.00032 0.00110 0.00051 0.00017 141 4XY -0.00002 0.00003 -0.00037 0.00001 0.00000 142 4XZ -0.00033 -0.00014 0.00001 0.00010 0.00003 143 4YZ 0.00014 -0.00003 0.00000 -0.00010 -0.00004 144 14 C 1S 0.00214 0.00085 0.00014 -0.00081 -0.00030 145 2S -0.00369 -0.00243 -0.00061 0.00134 0.00069 146 2PX -0.00726 -0.00253 -0.00593 0.00149 0.00092 147 2PY -0.00447 0.00088 -0.00186 0.00003 -0.00011 148 2PZ -0.00090 -0.00503 0.00317 0.00104 0.00026 149 3S -0.01289 -0.00460 0.00562 0.00582 0.00220 150 3PX -0.00265 -0.00042 -0.00172 -0.00012 -0.00008 151 3PY -0.00542 -0.00044 -0.00378 0.00114 0.00032 152 3PZ -0.00071 -0.00326 0.00148 0.00193 0.00111 153 4XX 0.00106 -0.00011 0.00128 -0.00064 -0.00020 154 4YY -0.00024 -0.00020 -0.00032 0.00019 0.00009 155 4ZZ -0.00076 0.00032 -0.00110 0.00051 0.00017 156 4XY 0.00002 -0.00003 -0.00037 -0.00001 0.00000 157 4XZ -0.00033 -0.00014 -0.00001 0.00010 0.00003 158 4YZ -0.00014 0.00003 0.00000 0.00010 0.00004 159 15 C 1S -0.00011 0.00091 -0.00177 0.00032 0.00038 160 2S -0.00143 -0.00222 0.00297 -0.00114 -0.00037 161 2PX 0.01460 -0.00300 0.02401 -0.01039 -0.00278 162 2PY -0.00083 0.00133 -0.00634 0.00088 0.00051 163 2PZ -0.00542 0.00394 -0.01164 0.00566 0.00110 164 3S 0.00443 -0.00017 0.00332 -0.00745 -0.00273 165 3PX 0.00691 -0.00164 0.01830 -0.00652 -0.00165 166 3PY -0.00086 -0.00250 -0.00133 0.00363 0.00215 167 3PZ -0.00892 0.00283 -0.01092 0.00588 0.00123 168 4XX 0.00036 0.00001 0.00026 0.00012 0.00011 169 4YY -0.00018 -0.00014 -0.00009 0.00009 0.00000 170 4ZZ 0.00015 0.00032 -0.00034 0.00010 -0.00001 171 4XY -0.00023 0.00005 -0.00020 0.00030 0.00007 172 4XZ -0.00132 -0.00112 0.00033 0.00019 0.00008 173 4YZ 0.00028 -0.00004 0.00009 -0.00027 -0.00004 174 16 H 1S 0.00059 -0.00268 0.00270 -0.00340 -0.00036 175 2S -0.00065 -0.00264 0.00379 -0.00048 -0.00001 176 17 H 1S 0.00059 -0.00267 -0.00269 -0.00340 -0.00036 177 2S -0.00064 -0.00264 -0.00379 -0.00048 -0.00001 178 18 H 1S -0.00023 -0.00044 0.00108 -0.00048 -0.00008 179 2S -0.00302 0.00209 0.00435 0.00069 -0.00033 180 19 H 1S -0.00318 0.00186 0.00537 0.00104 0.00052 181 2S -0.00051 0.00212 0.00795 0.00150 0.00096 182 20 H 1S -0.00317 0.00186 -0.00537 0.00104 0.00052 183 2S -0.00050 0.00212 -0.00795 0.00150 0.00096 184 21 H 1S -0.00023 -0.00044 -0.00108 -0.00048 -0.00008 185 2S -0.00303 0.00209 -0.00436 0.00069 -0.00033 186 22 H 1S 0.00387 0.00003 0.00695 -0.00187 -0.00081 187 2S 0.00946 0.00266 0.01008 -0.00586 -0.00244 188 23 H 1S 0.00386 0.00003 -0.00695 -0.00187 -0.00081 189 2S 0.00946 0.00266 -0.01007 -0.00586 -0.00244 11 12 13 14 15 11 4YY 0.00355 12 4ZZ -0.00161 0.00259 13 4XY 0.00000 0.00000 0.00351 14 4XZ 0.00048 0.00084 0.00000 0.00234 15 4YZ 0.00000 0.00000 0.00055 0.00000 0.00183 16 2 C 1S 0.00216 -0.00172 0.00068 -0.00080 0.00033 17 2S -0.00472 0.00371 -0.00166 0.00197 -0.00055 18 2PX -0.00926 0.00744 -0.00086 0.00587 -0.00624 19 2PY -0.00494 0.00112 0.00201 -0.00055 0.00077 20 2PZ -0.00647 0.00216 -0.00227 0.00268 0.00038 21 3S -0.00306 0.00512 -0.00068 0.00163 -0.00114 22 3PX -0.00456 0.00388 0.00386 0.00125 -0.00306 23 3PY -0.00140 0.00127 0.00347 0.00087 0.00150 24 3PZ -0.00241 0.00065 0.00208 0.00070 0.00113 25 4XX 0.00034 0.00021 -0.00026 0.00104 -0.00104 26 4YY 0.00017 0.00013 0.00068 -0.00015 0.00032 27 4ZZ -0.00013 -0.00067 -0.00053 -0.00079 0.00065 28 4XY 0.00018 0.00033 0.00051 0.00003 -0.00033 29 4XZ -0.00039 -0.00018 -0.00063 0.00020 -0.00006 30 4YZ -0.00003 0.00020 0.00023 -0.00020 0.00012 31 3 C 1S 0.00216 -0.00173 -0.00068 -0.00080 -0.00033 32 2S -0.00472 0.00371 0.00166 0.00197 0.00055 33 2PX -0.00926 0.00745 0.00086 0.00588 0.00623 34 2PY 0.00494 -0.00112 0.00200 0.00055 0.00077 35 2PZ -0.00647 0.00216 0.00227 0.00267 -0.00038 36 3S -0.00306 0.00512 0.00068 0.00163 0.00114 37 3PX -0.00456 0.00388 -0.00386 0.00125 0.00306 38 3PY 0.00140 -0.00126 0.00347 -0.00086 0.00150 39 3PZ -0.00241 0.00065 -0.00208 0.00070 -0.00113 40 4XX 0.00034 0.00021 0.00026 0.00104 0.00104 41 4YY 0.00018 0.00013 -0.00068 -0.00015 -0.00033 42 4ZZ -0.00013 -0.00068 0.00053 -0.00079 -0.00065 43 4XY -0.00018 -0.00033 0.00051 -0.00003 -0.00033 44 4XZ -0.00039 -0.00018 0.00063 0.00020 0.00006 45 4YZ 0.00003 -0.00020 0.00022 0.00020 0.00012 46 4 H 1S -0.01175 0.01846 0.00000 0.00996 0.00000 47 2S -0.00629 0.01678 0.00000 0.01243 0.00000 48 5 H 1S -0.00001 -0.00167 -0.00039 -0.00196 0.00185 49 2S -0.00055 -0.00353 -0.00063 -0.00320 0.00224 50 6 H 1S -0.00001 -0.00168 0.00039 -0.00196 -0.00185 51 2S -0.00055 -0.00353 0.00063 -0.00319 -0.00224 52 7 H 1S -0.01320 -0.00199 0.00000 -0.01732 0.00000 53 2S -0.01024 -0.00601 0.00000 -0.01983 0.00000 54 8 O 1S -0.00619 0.00363 -0.00596 -0.00064 -0.00162 55 2S 0.01488 -0.00781 0.01406 0.00193 0.00410 56 2PX 0.02162 -0.00449 0.00415 0.00781 0.01290 57 2PY -0.00440 -0.00732 0.02790 0.00849 0.00889 58 2PZ 0.00456 -0.01652 0.01234 -0.01794 -0.02081 59 3S 0.02278 -0.01117 0.01300 -0.00158 0.00068 60 3PX 0.01356 -0.00073 -0.00048 0.00694 0.00861 61 3PY -0.00340 -0.00408 0.01782 0.00507 0.00512 62 3PZ 0.00147 -0.01072 0.00718 -0.01303 -0.01492 63 4XX -0.00055 0.00023 -0.00004 -0.00057 -0.00022 64 4YY -0.00033 -0.00056 0.00123 0.00071 0.00036 65 4ZZ -0.00034 0.00092 -0.00065 0.00050 0.00038 66 4XY 0.00082 -0.00020 0.00007 0.00009 0.00046 67 4XZ -0.00034 0.00049 0.00026 0.00035 -0.00001 68 4YZ 0.00022 -0.00038 0.00008 -0.00059 -0.00096 69 9 O 1S -0.00619 0.00363 0.00596 -0.00064 0.00161 70 2S 0.01488 -0.00781 -0.01405 0.00192 -0.00409 71 2PX 0.02162 -0.00449 -0.00415 0.00781 -0.01289 72 2PY 0.00438 0.00733 0.02790 -0.00848 0.00888 73 2PZ 0.00455 -0.01651 -0.01233 -0.01794 0.02081 74 3S 0.02277 -0.01117 -0.01300 -0.00159 -0.00067 75 3PX 0.01356 -0.00074 0.00048 0.00693 -0.00860 76 3PY 0.00339 0.00409 0.01782 -0.00506 0.00511 77 3PZ 0.00147 -0.01071 -0.00718 -0.01303 0.01492 78 4XX -0.00055 0.00023 0.00004 -0.00057 0.00022 79 4YY -0.00033 -0.00056 -0.00123 0.00071 -0.00036 80 4ZZ -0.00034 0.00092 0.00065 0.00050 -0.00038 81 4XY -0.00082 0.00020 0.00007 -0.00009 0.00046 82 4XZ -0.00034 0.00049 -0.00026 0.00035 0.00001 83 4YZ -0.00022 0.00038 0.00008 0.00059 -0.00096 84 10 C 1S 0.00010 -0.00004 0.00002 0.00017 -0.00001 85 2S 0.00015 0.00045 0.00011 0.00039 -0.00058 86 2PX 0.00024 0.00039 0.00120 -0.00042 -0.00207 87 2PY 0.00000 -0.00004 -0.00009 0.00028 -0.00004 88 2PZ -0.00017 -0.00036 -0.00047 0.00030 0.00072 89 3S -0.00058 -0.00114 -0.00034 -0.00144 0.00193 90 3PX -0.00008 -0.00005 0.00088 -0.00114 -0.00131 91 3PY 0.00009 0.00003 0.00002 0.00035 -0.00034 92 3PZ 0.00036 0.00055 -0.00038 0.00147 -0.00071 93 4XX -0.00007 0.00000 -0.00005 0.00000 0.00005 94 4YY 0.00001 0.00006 -0.00001 0.00009 -0.00002 95 4ZZ 0.00006 0.00007 0.00007 0.00016 -0.00013 96 4XY 0.00001 -0.00001 0.00009 0.00003 -0.00014 97 4XZ -0.00003 0.00000 -0.00002 -0.00003 0.00003 98 4YZ 0.00001 0.00002 -0.00002 0.00001 0.00003 99 11 C 1S 0.00010 -0.00004 -0.00002 0.00017 0.00001 100 2S 0.00015 0.00045 -0.00011 0.00039 0.00058 101 2PX 0.00024 0.00040 -0.00120 -0.00042 0.00206 102 2PY 0.00000 0.00004 -0.00009 -0.00028 -0.00005 103 2PZ -0.00017 -0.00036 0.00047 0.00030 -0.00072 104 3S -0.00058 -0.00114 0.00034 -0.00143 -0.00193 105 3PX -0.00008 -0.00005 -0.00088 -0.00114 0.00131 106 3PY -0.00009 -0.00003 0.00002 -0.00035 -0.00034 107 3PZ 0.00036 0.00055 0.00038 0.00146 0.00071 108 4XX -0.00007 0.00000 0.00005 0.00000 -0.00005 109 4YY 0.00001 0.00006 0.00001 0.00009 0.00002 110 4ZZ 0.00006 0.00007 -0.00007 0.00016 0.00013 111 4XY -0.00001 0.00001 0.00009 -0.00003 -0.00014 112 4XZ -0.00003 0.00000 0.00002 -0.00003 -0.00003 113 4YZ -0.00001 -0.00002 -0.00002 -0.00001 0.00003 114 12 C 1S -0.00008 -0.00012 0.00018 -0.00032 -0.00046 115 2S 0.00011 0.00031 -0.00052 0.00043 0.00087 116 2PX 0.00155 0.00053 -0.00176 0.00163 0.00279 117 2PY 0.00022 0.00017 -0.00062 0.00015 0.00053 118 2PZ -0.00039 -0.00010 0.00084 -0.00077 -0.00119 119 3S 0.00080 0.00178 0.00033 0.00332 0.00359 120 3PX 0.00111 0.00019 -0.00147 0.00067 0.00203 121 3PY 0.00082 0.00126 -0.00048 0.00187 0.00136 122 3PZ -0.00030 -0.00036 0.00065 -0.00154 -0.00160 123 4XX -0.00008 -0.00006 -0.00003 -0.00013 -0.00013 124 4YY 0.00002 0.00000 -0.00001 0.00001 0.00004 125 4ZZ 0.00000 -0.00003 0.00002 -0.00001 -0.00006 126 4XY 0.00007 -0.00001 0.00002 0.00000 0.00000 127 4XZ -0.00004 0.00008 -0.00005 0.00002 0.00017 128 4YZ -0.00001 0.00002 -0.00001 -0.00003 0.00001 129 13 C 1S 0.00022 -0.00011 0.00013 0.00006 -0.00009 130 2S -0.00059 0.00020 0.00007 -0.00001 0.00026 131 2PX -0.00082 0.00015 0.00021 -0.00004 -0.00002 132 2PY -0.00006 -0.00007 -0.00007 0.00004 0.00008 133 2PZ -0.00003 -0.00029 -0.00022 -0.00048 -0.00009 134 3S -0.00107 -0.00025 -0.00194 -0.00197 -0.00025 135 3PX 0.00010 -0.00010 -0.00061 -0.00010 -0.00042 136 3PY 0.00016 -0.00011 -0.00048 0.00035 0.00011 137 3PZ -0.00035 -0.00077 0.00010 -0.00125 -0.00107 138 4XX 0.00015 -0.00003 -0.00004 0.00006 0.00010 139 4YY -0.00006 0.00001 0.00004 -0.00001 -0.00003 140 4ZZ -0.00011 -0.00001 0.00009 -0.00008 -0.00009 141 4XY 0.00001 -0.00001 -0.00002 -0.00001 0.00000 142 4XZ -0.00003 0.00002 -0.00003 -0.00001 0.00001 143 4YZ 0.00000 0.00002 -0.00001 0.00004 0.00003 144 14 C 1S 0.00022 -0.00011 -0.00013 0.00006 0.00009 145 2S -0.00059 0.00020 -0.00007 -0.00001 -0.00026 146 2PX -0.00082 0.00015 -0.00021 -0.00004 0.00002 147 2PY 0.00006 0.00007 -0.00007 -0.00004 0.00008 148 2PZ -0.00003 -0.00029 0.00022 -0.00048 0.00009 149 3S -0.00107 -0.00025 0.00194 -0.00198 0.00025 150 3PX 0.00010 -0.00010 0.00061 -0.00010 0.00042 151 3PY -0.00016 0.00011 -0.00048 -0.00035 0.00011 152 3PZ -0.00035 -0.00077 -0.00010 -0.00125 0.00107 153 4XX 0.00015 -0.00003 0.00004 0.00006 -0.00010 154 4YY -0.00006 0.00001 -0.00004 -0.00001 0.00003 155 4ZZ -0.00011 -0.00001 -0.00009 -0.00008 0.00009 156 4XY -0.00001 0.00001 -0.00002 0.00001 0.00000 157 4XZ -0.00003 0.00002 0.00003 -0.00001 -0.00001 158 4YZ 0.00000 -0.00002 -0.00001 -0.00004 0.00003 159 15 C 1S -0.00008 -0.00012 -0.00018 -0.00032 0.00046 160 2S 0.00011 0.00031 0.00052 0.00043 -0.00087 161 2PX 0.00156 0.00053 0.00176 0.00163 -0.00279 162 2PY -0.00022 -0.00017 -0.00063 -0.00015 0.00053 163 2PZ -0.00039 -0.00010 -0.00084 -0.00077 0.00119 164 3S 0.00080 0.00178 -0.00033 0.00332 -0.00359 165 3PX 0.00111 0.00018 0.00147 0.00067 -0.00202 166 3PY -0.00083 -0.00126 -0.00048 -0.00188 0.00136 167 3PZ -0.00030 -0.00036 -0.00065 -0.00154 0.00160 168 4XX -0.00008 -0.00006 0.00003 -0.00013 0.00013 169 4YY 0.00002 0.00000 0.00001 0.00001 -0.00004 170 4ZZ 0.00000 -0.00003 -0.00002 -0.00001 0.00006 171 4XY -0.00007 0.00001 0.00002 0.00000 0.00000 172 4XZ -0.00004 0.00008 0.00005 0.00002 -0.00018 173 4YZ 0.00001 -0.00002 -0.00001 0.00003 0.00001 174 16 H 1S 0.00005 0.00009 0.00016 0.00029 -0.00048 175 2S -0.00008 -0.00007 0.00016 -0.00016 0.00036 176 17 H 1S 0.00005 0.00009 -0.00016 0.00029 0.00048 177 2S -0.00007 -0.00007 -0.00016 -0.00015 -0.00036 178 18 H 1S 0.00007 0.00010 0.00008 0.00028 0.00034 179 2S 0.00029 0.00030 -0.00018 0.00021 -0.00030 180 19 H 1S -0.00043 0.00012 0.00038 -0.00003 -0.00022 181 2S -0.00048 -0.00048 0.00090 -0.00060 -0.00118 182 20 H 1S -0.00043 0.00012 -0.00038 -0.00003 0.00021 183 2S -0.00048 -0.00048 -0.00090 -0.00060 0.00118 184 21 H 1S 0.00007 0.00010 -0.00008 0.00028 -0.00034 185 2S 0.00029 0.00030 0.00018 0.00021 0.00030 186 22 H 1S 0.00063 -0.00004 0.00036 0.00022 -0.00038 187 2S 0.00159 0.00008 0.00069 0.00119 -0.00057 188 23 H 1S 0.00063 -0.00004 -0.00036 0.00022 0.00038 189 2S 0.00159 0.00008 -0.00069 0.00119 0.00057 16 17 18 19 20 16 2 C 1S 2.05261 17 2S -0.06334 0.33256 18 2PX 0.01176 -0.01998 0.35370 19 2PY 0.00634 -0.01500 -0.03631 0.42805 20 2PZ 0.01404 -0.02169 -0.01906 -0.02885 0.37250 21 3S -0.17198 0.27274 -0.08763 0.01082 -0.02656 22 3PX 0.02121 -0.04293 0.18175 -0.03495 -0.08694 23 3PY 0.00657 -0.00324 -0.04956 0.11868 0.01997 24 3PZ 0.00674 -0.02184 -0.07207 0.00934 0.15203 25 4XX -0.01239 -0.01159 0.01053 0.00768 0.01099 26 4YY -0.01714 -0.00125 -0.00616 -0.01253 -0.00529 27 4ZZ -0.01510 -0.00556 -0.00141 0.01278 -0.00455 28 4XY 0.00069 -0.00120 0.00172 0.00375 0.01206 29 4XZ -0.00382 0.00899 0.00965 0.01028 0.00675 30 4YZ 0.00389 -0.00798 0.01323 -0.00744 0.00864 31 3 C 1S 0.01933 -0.04074 0.01092 0.08150 -0.00944 32 2S -0.04074 0.07597 -0.02247 -0.16746 0.01921 33 2PX 0.01095 -0.02251 0.16288 -0.01399 -0.10688 34 2PY -0.08149 0.16743 0.01407 -0.32253 -0.03107 35 2PZ -0.00947 0.01927 -0.10691 0.03098 0.12976 36 3S 0.00367 0.02478 -0.04725 -0.13775 0.06409 37 3PX 0.00177 -0.00270 0.10789 -0.01348 -0.06750 38 3PY -0.00213 0.01918 0.01647 -0.09536 -0.01935 39 3PZ -0.00505 0.01676 -0.06607 0.03741 0.08655 40 4XX 0.00306 -0.00698 -0.00154 0.01249 0.00060 41 4YY -0.00652 0.01196 0.00051 -0.00768 0.00131 42 4ZZ 0.00376 -0.00871 0.00354 0.01074 -0.00492 43 4XY 0.00011 -0.00072 0.01305 -0.00507 -0.00442 44 4XZ 0.00126 -0.00299 -0.00133 0.00510 0.00098 45 4YZ 0.00093 -0.00175 -0.00411 -0.00040 0.01358 46 4 H 1S -0.00639 0.01539 0.02374 0.00702 0.01456 47 2S -0.00610 0.01492 0.04136 -0.00541 0.01431 48 5 H 1S -0.06711 0.13219 -0.07496 0.16957 -0.18397 49 2S -0.01672 0.03913 -0.03834 0.14224 -0.16122 50 6 H 1S 0.01686 -0.03778 0.01255 0.04264 -0.00217 51 2S 0.02110 -0.04291 0.02474 0.07154 0.00609 52 7 H 1S -0.00128 0.00253 0.00530 0.00494 0.00591 53 2S 0.00094 -0.00186 0.03562 -0.00678 -0.02526 54 8 O 1S -0.00167 0.00506 0.00607 -0.00188 0.00720 55 2S 0.00707 -0.01595 -0.01456 0.01746 -0.01527 56 2PX -0.00948 0.02372 -0.05406 -0.04110 0.03140 57 2PY 0.02371 -0.05641 -0.02197 0.05733 -0.01757 58 2PZ 0.00044 -0.00378 0.05072 -0.04293 -0.05479 59 3S -0.00449 -0.00279 -0.04409 -0.02610 -0.04177 60 3PX -0.00713 0.01772 -0.04782 -0.02586 0.03642 61 3PY 0.01439 -0.03754 -0.02404 0.04144 -0.00842 62 3PZ 0.00260 -0.00729 0.05536 -0.03221 -0.04928 63 4XX 0.00035 -0.00011 -0.00296 0.00359 0.00423 64 4YY 0.00145 -0.00240 -0.00041 0.00269 0.00111 65 4ZZ 0.00100 -0.00105 0.00402 0.00274 -0.00165 66 4XY 0.00095 -0.00216 -0.00302 0.00611 0.00029 67 4XZ -0.00014 0.00039 0.00122 -0.00119 0.00037 68 4YZ 0.00075 -0.00153 -0.00079 0.00423 0.00014 69 9 O 1S 0.00574 -0.00817 -0.02660 -0.00952 -0.02435 70 2S -0.01014 0.01260 0.06257 0.03254 0.05493 71 2PX 0.05526 -0.11976 -0.16226 -0.10594 -0.18092 72 2PY 0.02649 -0.05514 -0.08202 -0.03445 -0.07951 73 2PZ 0.03853 -0.07482 -0.18833 -0.07731 -0.08632 74 3S 0.00859 -0.01458 0.03696 -0.02901 0.05861 75 3PX 0.02443 -0.05740 -0.09470 -0.05563 -0.08462 76 3PY 0.02158 -0.04412 -0.05068 -0.03048 -0.06482 77 3PZ 0.01944 -0.03655 -0.09278 -0.04357 -0.06401 78 4XX -0.00264 0.00397 -0.00731 0.00643 0.00497 79 4YY -0.00114 0.00121 0.00361 0.00068 0.00434 80 4ZZ -0.00133 0.00153 0.00646 0.00547 -0.00851 81 4XY -0.00424 0.00849 0.00830 -0.00376 0.00942 82 4XZ -0.00528 0.00877 0.00427 0.00366 0.00103 83 4YZ -0.00346 0.00612 0.01220 -0.00314 0.00307 84 10 C 1S -0.00147 0.00106 -0.00434 0.00049 0.00469 85 2S 0.00123 -0.00455 0.01454 -0.00143 -0.01529 86 2PX 0.00411 -0.01446 0.01848 -0.00664 -0.00158 87 2PY -0.00076 0.00062 -0.00451 0.00325 0.00046 88 2PZ -0.00342 0.01439 -0.02132 0.00218 0.01567 89 3S 0.00181 -0.00136 -0.02213 0.01127 0.00470 90 3PX 0.00603 -0.01485 0.02984 -0.01358 -0.01380 91 3PY -0.00356 0.00375 0.00266 0.00681 -0.00869 92 3PZ -0.00327 0.01038 -0.00667 0.00128 0.01236 93 4XX -0.00073 0.00068 0.00074 0.00005 -0.00027 94 4YY -0.00019 -0.00014 0.00203 -0.00055 -0.00171 95 4ZZ -0.00079 0.00054 -0.00379 0.00138 0.00331 96 4XY -0.00064 0.00110 -0.00483 0.00092 0.00453 97 4XZ 0.00042 -0.00088 0.00371 -0.00057 -0.00410 98 4YZ 0.00008 -0.00014 0.00083 -0.00005 -0.00074 99 11 C 1S -0.00081 0.00108 -0.00283 -0.00030 0.00256 100 2S 0.00203 -0.00181 0.00629 0.00018 -0.00487 101 2PX 0.00962 -0.02495 0.07959 -0.00868 -0.07390 102 2PY 0.00215 -0.00412 0.01584 -0.00475 -0.01327 103 2PZ -0.00592 0.01177 -0.04178 0.00047 0.03682 104 3S 0.00054 0.00015 0.01600 0.01384 -0.01087 105 3PX 0.00685 -0.01759 0.06939 -0.01265 -0.06698 106 3PY -0.00001 -0.00210 0.02334 -0.00347 -0.02403 107 3PZ -0.00509 0.00931 -0.04606 0.00077 0.03741 108 4XX -0.00013 0.00020 -0.00029 -0.00023 0.00057 109 4YY -0.00010 0.00011 0.00035 -0.00051 -0.00016 110 4ZZ 0.00004 -0.00016 -0.00074 0.00118 0.00058 111 4XY 0.00000 -0.00029 0.00042 -0.00071 0.00046 112 4XZ 0.00007 -0.00010 0.00113 -0.00026 -0.00087 113 4YZ 0.00005 0.00032 0.00001 0.00007 -0.00003 114 12 C 1S -0.00087 0.00284 -0.00614 -0.00131 0.00597 115 2S 0.00340 -0.00361 0.01795 0.00280 -0.01530 116 2PX 0.00345 -0.00871 0.00238 0.01763 -0.01206 117 2PY 0.00462 -0.00684 0.00664 0.01472 -0.00694 118 2PZ -0.00223 0.00599 -0.00500 -0.00875 0.00834 119 3S -0.00191 -0.00263 -0.00498 0.00303 -0.00916 120 3PX 0.00290 -0.00729 0.01481 0.01431 -0.02571 121 3PY -0.00119 -0.00026 -0.01266 -0.00281 0.00904 122 3PZ -0.00259 0.00498 0.00069 -0.01854 -0.00179 123 4XX 0.00024 -0.00030 -0.00127 0.00119 0.00139 124 4YY -0.00007 0.00036 0.00064 -0.00103 -0.00063 125 4ZZ 0.00001 0.00038 -0.00194 0.00082 0.00185 126 4XY -0.00027 0.00025 -0.00122 -0.00074 0.00073 127 4XZ 0.00049 -0.00107 0.00619 -0.00141 -0.00555 128 4YZ 0.00025 -0.00040 0.00130 0.00016 -0.00105 129 13 C 1S -0.00111 0.00181 -0.00868 0.00054 0.00636 130 2S 0.00217 -0.00414 0.01776 -0.00136 -0.01399 131 2PX 0.00250 -0.00432 0.02087 0.00079 -0.01473 132 2PY 0.00146 -0.00201 0.00592 0.00077 -0.00442 133 2PZ 0.00247 -0.00326 0.01050 0.00034 -0.01052 134 3S 0.00506 -0.00646 0.06638 -0.01067 -0.04805 135 3PX 0.00016 0.00019 0.00532 0.00062 0.00112 136 3PY 0.00059 0.00054 -0.00025 0.00521 0.00525 137 3PZ 0.00228 -0.00320 0.01256 0.00323 -0.01129 138 4XX -0.00016 0.00025 -0.00239 0.00105 0.00074 139 4YY 0.00001 -0.00008 0.00133 -0.00075 -0.00048 140 4ZZ -0.00016 0.00035 0.00044 -0.00031 -0.00004 141 4XY -0.00002 -0.00012 -0.00015 -0.00039 0.00053 142 4XZ 0.00023 -0.00039 0.00156 0.00014 -0.00103 143 4YZ -0.00005 0.00009 -0.00041 0.00071 0.00021 144 14 C 1S -0.00252 0.00480 -0.00742 0.00329 0.00118 145 2S 0.00389 -0.00791 0.02077 -0.00691 -0.00214 146 2PX 0.00834 -0.01839 0.02875 -0.01258 -0.00753 147 2PY 0.00134 -0.00288 0.00193 -0.00484 0.00437 148 2PZ -0.00374 0.00642 -0.00450 0.00858 -0.00897 149 3S 0.01273 -0.02732 0.02703 -0.02355 -0.01482 150 3PX 0.00698 -0.01248 0.00067 -0.00632 -0.00750 151 3PY 0.00303 -0.00508 0.01965 -0.00942 -0.00327 152 3PZ -0.00322 0.00393 -0.00520 0.00968 -0.01193 153 4XX -0.00136 0.00219 -0.00744 0.00215 0.00482 154 4YY 0.00003 -0.00022 0.00284 -0.00071 -0.00169 155 4ZZ 0.00050 -0.00107 0.00457 -0.00135 -0.00251 156 4XY 0.00038 -0.00071 0.00066 -0.00040 -0.00003 157 4XZ 0.00042 -0.00107 0.00081 -0.00036 0.00008 158 4YZ -0.00008 0.00035 0.00036 -0.00022 -0.00084 159 15 C 1S -0.00178 0.00088 0.00338 0.00036 -0.00709 160 2S 0.00203 -0.01176 -0.00218 -0.00341 0.00897 161 2PX -0.01016 0.01515 -0.09619 0.02838 0.08500 162 2PY 0.00432 -0.00319 0.03276 -0.01782 -0.02218 163 2PZ 0.00361 -0.00713 0.05344 -0.01151 -0.05580 164 3S 0.00643 -0.00116 0.00327 -0.00313 0.03659 165 3PX 0.00004 0.00216 -0.06338 0.01664 0.06050 166 3PY 0.00140 -0.00542 0.00961 0.00036 -0.02171 167 3PZ 0.00539 -0.00890 0.04566 -0.02345 -0.04285 168 4XX -0.00117 0.00203 -0.00413 0.00260 0.00356 169 4YY 0.00008 -0.00132 0.00200 -0.00199 -0.00090 170 4ZZ -0.00041 0.00005 -0.00061 0.00069 -0.00120 171 4XY 0.00011 -0.00072 0.00214 0.00057 -0.00182 172 4XZ 0.00101 -0.00281 0.00601 -0.00293 -0.00182 173 4YZ -0.00033 0.00076 -0.00201 -0.00008 0.00169 174 16 H 1S -0.00021 0.00178 -0.00449 0.00132 0.00415 175 2S -0.00032 0.00115 -0.01194 0.00116 0.00745 176 17 H 1S 0.00002 -0.00081 -0.00140 0.00105 -0.00024 177 2S -0.00007 -0.00123 0.00781 0.00046 -0.00693 178 18 H 1S -0.00157 0.00237 0.00430 -0.00873 -0.00433 179 2S -0.00290 0.00461 -0.00195 -0.01590 0.00487 180 19 H 1S -0.00089 0.00093 0.00030 0.00055 0.00171 181 2S -0.00225 0.00354 -0.01050 0.00518 0.00985 182 20 H 1S 0.00527 -0.00989 0.02033 -0.00878 -0.00528 183 2S 0.00153 -0.00350 0.01467 -0.00001 -0.01674 184 21 H 1S 0.00352 -0.00613 0.01583 -0.01299 -0.00548 185 2S 0.00300 -0.00427 0.02177 -0.01748 -0.01240 186 22 H 1S -0.00569 0.01143 -0.02669 0.00982 0.01420 187 2S -0.00774 0.01692 -0.06151 0.01884 0.03321 188 23 H 1S -0.00017 -0.00010 -0.00824 0.00090 0.00462 189 2S -0.00101 0.00166 -0.02949 0.00627 0.02402 21 22 23 24 25 21 3S 0.29974 22 3PX -0.06711 0.12471 23 3PY -0.00398 -0.03310 0.05430 24 3PZ 0.00053 -0.06145 0.02262 0.08173 25 4XX -0.00903 0.00247 0.00219 0.00351 0.00257 26 4YY -0.00021 0.00008 -0.00158 -0.00049 -0.00066 27 4ZZ -0.00500 -0.00044 0.00161 -0.00235 -0.00051 28 4XY -0.00207 -0.00129 0.00261 0.00469 0.00076 29 4XZ 0.00357 0.00042 0.00122 -0.00012 0.00029 30 4YZ -0.01236 0.00582 -0.00152 0.00033 0.00050 31 3 C 1S 0.00366 0.00175 0.00214 -0.00505 0.00306 32 2S 0.02479 -0.00267 -0.01920 0.01675 -0.00698 33 2PX -0.04733 0.10789 -0.01646 -0.06604 -0.00153 34 2PY 0.13771 0.01353 -0.09538 -0.03742 -0.01249 35 2PZ 0.06420 -0.06754 0.01934 0.08654 0.00060 36 3S -0.03677 -0.02452 0.00687 0.03434 -0.00353 37 3PX -0.02458 0.06256 -0.01791 -0.05313 -0.00135 38 3PY -0.00691 0.01792 -0.01861 -0.01741 -0.00402 39 3PZ 0.03440 -0.05316 0.01742 0.04911 0.00175 40 4XX -0.00353 -0.00135 0.00402 0.00175 0.00068 41 4YY 0.01095 -0.00199 -0.00317 -0.00133 -0.00030 42 4ZZ -0.00907 0.00425 0.00188 -0.00196 0.00019 43 4XY -0.00648 0.00819 -0.00235 -0.00436 0.00013 44 4XZ -0.00359 0.00003 0.00294 0.00229 0.00006 45 4YZ -0.00472 -0.00509 0.00302 0.00620 0.00048 46 4 H 1S 0.03112 0.01288 0.01182 0.00640 0.00095 47 2S 0.02963 0.01981 0.00735 0.00351 0.00366 48 5 H 1S 0.13427 -0.02269 0.03640 -0.06121 -0.00934 49 2S 0.04262 0.00484 0.02193 -0.05496 -0.00724 50 6 H 1S -0.07011 0.00642 0.02493 -0.00021 0.00263 51 2S -0.06764 0.00799 0.02647 -0.00149 0.00349 52 7 H 1S -0.00399 0.00740 -0.00321 0.00178 -0.00398 53 2S -0.02480 0.03244 -0.01792 -0.02140 -0.00781 54 8 O 1S -0.02204 -0.00009 0.00839 -0.00190 0.00001 55 2S 0.04462 0.00142 -0.01356 0.00721 0.00037 56 2PX 0.03899 -0.06130 -0.00424 0.00347 0.00316 57 2PY -0.12846 0.02255 0.07207 0.02407 -0.00010 58 2PZ -0.01856 0.06053 -0.04182 -0.03843 -0.00257 59 3S 0.08731 -0.00886 -0.03795 -0.00349 -0.00165 60 3PX 0.03135 -0.05162 0.00044 0.01115 0.00260 61 3PY -0.08184 0.00996 0.05020 0.01959 -0.00019 62 3PZ -0.02235 0.05507 -0.03132 -0.03404 -0.00153 63 4XX 0.00069 -0.00177 0.00133 0.00260 -0.00003 64 4YY -0.00732 0.00045 0.00374 0.00171 0.00023 65 4ZZ -0.00196 0.00144 0.00125 -0.00161 0.00020 66 4XY 0.00006 -0.00314 0.00169 0.00009 0.00042 67 4XZ 0.00026 0.00114 0.00043 0.00069 -0.00002 68 4YZ 0.00025 -0.00006 -0.00031 -0.00022 0.00011 69 9 O 1S 0.03492 0.00475 -0.01020 0.00952 -0.00322 70 2S -0.08914 -0.01373 0.02120 -0.02437 0.00839 71 2PX -0.03541 -0.03147 -0.01152 -0.03242 0.00943 72 2PY -0.06758 0.02143 0.04807 -0.00626 -0.01046 73 2PZ -0.08962 -0.07251 -0.03327 -0.03089 -0.02941 74 3S -0.13468 -0.02483 0.01205 -0.02985 0.00468 75 3PX -0.00259 -0.02166 0.00066 -0.00692 0.00783 76 3PY -0.05255 0.01951 0.02862 -0.00928 -0.00632 77 3PZ -0.05651 -0.03126 -0.02423 -0.02962 -0.02040 78 4XX 0.00521 -0.00493 0.00303 0.00340 -0.00032 79 4YY 0.00233 -0.00108 -0.00265 0.00113 0.00061 80 4ZZ 0.00369 0.00568 0.00102 -0.00309 0.00039 81 4XY 0.00425 0.00179 -0.00214 0.00152 -0.00057 82 4XZ 0.00578 0.00025 0.00086 -0.00112 -0.00006 83 4YZ 0.00522 0.00470 -0.00169 -0.00029 0.00114 84 10 C 1S 0.00628 -0.00386 0.00121 0.00700 -0.00017 85 2S 0.00376 0.01646 -0.01052 -0.00538 0.00025 86 2PX -0.02073 0.02053 0.00786 -0.00984 0.00359 87 2PY 0.00932 -0.00477 -0.00274 0.00210 -0.00040 88 2PZ -0.00711 -0.03439 0.01737 -0.00168 -0.00053 89 3S 0.00522 -0.01597 -0.00056 0.00405 -0.00201 90 3PX -0.02072 0.02879 -0.00181 -0.01375 0.00155 91 3PY 0.00413 0.00351 -0.00221 -0.00166 -0.00031 92 3PZ 0.01027 -0.01177 0.00331 0.00582 0.00088 93 4XX 0.00014 -0.00003 0.00001 -0.00048 -0.00008 94 4YY -0.00167 0.00135 0.00028 -0.00116 0.00002 95 4ZZ 0.00223 -0.00275 0.00112 0.00202 0.00034 96 4XY 0.00139 -0.00429 0.00220 0.00254 0.00016 97 4XZ -0.00138 0.00246 -0.00125 -0.00261 -0.00009 98 4YZ -0.00157 -0.00007 0.00037 -0.00142 0.00004 99 11 C 1S 0.00322 -0.00175 -0.00071 0.00133 -0.00011 100 2S -0.01717 0.00020 0.00700 -0.00757 0.00030 101 2PX -0.02585 0.07627 -0.03391 -0.04356 -0.00113 102 2PY -0.00653 0.02017 -0.00771 -0.00501 -0.00025 103 2PZ 0.04042 -0.03050 0.00101 0.03444 0.00034 104 3S -0.01581 0.01135 0.00543 -0.00496 -0.00046 105 3PX -0.02585 0.06198 -0.02751 -0.04223 -0.00154 106 3PY -0.00756 0.02271 -0.00857 -0.01207 -0.00065 107 3PZ 0.02019 -0.03709 0.01205 0.02566 0.00092 108 4XX 0.00058 -0.00019 0.00002 0.00055 0.00000 109 4YY 0.00130 0.00030 -0.00056 0.00012 0.00004 110 4ZZ -0.00033 -0.00036 0.00039 0.00040 0.00008 111 4XY -0.00078 0.00032 0.00069 -0.00021 0.00016 112 4XZ -0.00070 0.00040 0.00027 -0.00058 0.00003 113 4YZ -0.00103 -0.00091 0.00071 -0.00087 -0.00005 114 12 C 1S -0.00273 -0.00468 0.00257 0.00230 -0.00010 115 2S -0.01789 0.01285 0.00144 -0.01588 0.00008 116 2PX -0.00113 0.00852 -0.01040 -0.00855 -0.00068 117 2PY -0.04082 0.00806 0.01209 -0.00735 0.00035 118 2PZ -0.00819 -0.02080 0.01392 -0.00722 0.00020 119 3S -0.00973 -0.00121 0.00634 -0.00799 0.00043 120 3PX -0.00297 0.01709 -0.01233 -0.01409 -0.00098 121 3PY -0.00290 -0.00774 0.00362 0.00453 0.00086 122 3PZ -0.00039 -0.00677 0.00138 -0.00698 -0.00015 123 4XX 0.00013 -0.00034 -0.00014 0.00142 -0.00003 124 4YY 0.00170 0.00053 -0.00098 -0.00051 -0.00004 125 4ZZ 0.00004 -0.00198 0.00133 0.00116 0.00004 126 4XY 0.00048 -0.00048 -0.00017 0.00049 -0.00002 127 4XZ -0.00209 0.00506 -0.00188 -0.00352 -0.00011 128 4YZ -0.00116 0.00052 0.00013 -0.00100 -0.00003 129 13 C 1S 0.00591 -0.00658 0.00087 0.00573 -0.00012 130 2S -0.00784 0.01730 -0.00302 -0.00704 0.00019 131 2PX -0.01472 0.01932 0.00356 -0.00955 0.00068 132 2PY -0.00701 0.00217 0.00163 -0.00872 0.00028 133 2PZ -0.01728 0.01183 -0.00358 -0.00538 -0.00014 134 3S -0.02352 0.04972 -0.01820 -0.03323 -0.00132 135 3PX -0.00234 0.00344 0.00168 -0.00065 0.00064 136 3PY -0.00614 -0.00336 0.00512 -0.00081 0.00024 137 3PZ -0.01199 0.01093 -0.00281 -0.00580 -0.00021 138 4XX 0.00063 -0.00100 -0.00021 0.00097 -0.00006 139 4YY -0.00002 0.00068 -0.00047 -0.00066 0.00003 140 4ZZ -0.00020 -0.00017 0.00081 -0.00019 -0.00002 141 4XY -0.00068 -0.00054 -0.00060 -0.00011 0.00007 142 4XZ -0.00133 0.00122 -0.00003 -0.00086 0.00001 143 4YZ 0.00091 -0.00033 0.00057 0.00004 0.00002 144 14 C 1S 0.00752 -0.00620 0.00413 0.00045 -0.00102 145 2S -0.01863 0.00786 -0.00703 -0.00999 0.00157 146 2PX -0.03654 0.01115 -0.02235 -0.01894 0.00369 147 2PY -0.00836 -0.00189 -0.00382 0.00287 0.00007 148 2PZ 0.02678 -0.00121 0.01031 -0.00722 -0.00053 149 3S -0.03288 0.01696 -0.01116 -0.01683 0.00053 150 3PX -0.01727 -0.00039 -0.00820 -0.00774 0.00120 151 3PY -0.01615 0.01069 -0.00503 -0.00599 -0.00009 152 3PZ 0.01051 -0.00265 0.00539 -0.00720 -0.00164 153 4XX 0.00464 -0.00474 0.00286 0.00364 0.00008 154 4YY -0.00125 0.00209 -0.00033 -0.00131 -0.00006 155 4ZZ -0.00270 0.00276 -0.00257 -0.00177 -0.00011 156 4XY -0.00136 0.00008 -0.00068 -0.00051 0.00012 157 4XZ -0.00062 0.00061 -0.00055 -0.00031 0.00013 158 4YZ 0.00098 0.00028 0.00030 -0.00063 -0.00010 159 15 C 1S 0.01627 -0.00364 -0.00003 0.00155 -0.00145 160 2S -0.00060 0.00783 -0.00570 0.00701 0.00260 161 2PX 0.03825 -0.05823 0.03775 0.05984 0.00450 162 2PY -0.03811 0.02309 0.00624 -0.01613 -0.00217 163 2PZ 0.00096 0.04996 -0.02707 -0.01993 -0.00488 164 3S 0.01385 0.00397 -0.00071 0.01977 0.00639 165 3PX 0.01593 -0.04194 0.02788 0.03869 0.00377 166 3PY -0.01743 0.00786 -0.00033 -0.01252 -0.00275 167 3PZ -0.01387 0.03717 -0.02218 -0.02312 -0.00391 168 4XX 0.00247 -0.00354 0.00196 0.00187 -0.00016 169 4YY -0.00286 0.00205 0.00003 -0.00072 0.00001 170 4ZZ 0.00019 -0.00070 -0.00085 -0.00039 -0.00010 171 4XY -0.00121 0.00115 -0.00008 -0.00128 0.00002 172 4XZ -0.00361 0.00414 -0.00154 -0.00210 0.00029 173 4YZ 0.00034 -0.00204 0.00065 0.00043 0.00009 174 16 H 1S -0.00487 -0.01027 0.00725 -0.00468 0.00094 175 2S -0.00908 -0.01681 0.01080 -0.00448 0.00039 176 17 H 1S 0.00819 0.00087 -0.00425 0.00481 0.00001 177 2S 0.01022 0.00997 -0.00992 0.00222 -0.00018 178 18 H 1S 0.01881 0.00227 -0.00882 -0.00334 -0.00027 179 2S 0.02526 -0.00328 -0.00983 0.00170 0.00021 180 19 H 1S 0.00694 -0.00100 0.00437 0.00150 0.00022 181 2S 0.00816 -0.01118 0.01101 0.00608 0.00037 182 20 H 1S -0.03049 0.00987 -0.01592 -0.00561 0.00064 183 2S -0.02129 0.00872 -0.01603 -0.00794 -0.00125 184 21 H 1S -0.02334 0.01587 0.00394 -0.00445 0.00013 185 2S -0.02507 0.01980 0.00221 -0.00895 -0.00085 186 22 H 1S 0.02484 -0.01503 0.01742 0.01523 -0.00108 187 2S 0.03967 -0.03712 0.02692 0.03098 -0.00019 188 23 H 1S 0.00310 -0.00534 -0.00560 0.00481 -0.00021 189 2S 0.00912 -0.02228 -0.00152 0.01616 0.00068 26 27 28 29 30 26 4YY 0.00122 27 4ZZ -0.00036 0.00177 28 4XY -0.00008 -0.00055 0.00157 29 4XZ -0.00086 0.00049 0.00038 0.00159 30 4YZ -0.00003 0.00000 0.00056 0.00008 0.00181 31 3 C 1S -0.00652 0.00376 -0.00011 0.00126 -0.00094 32 2S 0.01196 -0.00871 0.00072 -0.00299 0.00176 33 2PX 0.00050 0.00354 -0.01305 -0.00134 0.00411 34 2PY 0.00768 -0.01074 -0.00508 -0.00510 -0.00039 35 2PZ 0.00132 -0.00493 0.00442 0.00098 -0.01358 36 3S 0.01095 -0.00907 0.00647 -0.00359 0.00473 37 3PX -0.00199 0.00425 -0.00819 0.00003 0.00509 38 3PY 0.00317 -0.00187 -0.00235 -0.00294 0.00303 39 3PZ -0.00132 -0.00197 0.00436 0.00229 -0.00621 40 4XX -0.00030 0.00019 -0.00013 0.00006 -0.00048 41 4YY -0.00012 -0.00030 0.00009 0.00025 0.00008 42 4ZZ -0.00031 0.00079 0.00001 0.00011 0.00019 43 4XY -0.00009 0.00000 0.00003 0.00031 0.00058 44 4XZ 0.00025 0.00011 -0.00031 0.00001 -0.00019 45 4YZ -0.00008 -0.00019 0.00058 0.00019 0.00061 46 4 H 1S 0.00056 -0.00334 0.00174 -0.00117 -0.00005 47 2S 0.00073 -0.00572 0.00256 -0.00167 0.00088 48 5 H 1S -0.00167 0.00676 -0.00634 0.00355 -0.01345 49 2S -0.00147 0.00845 -0.00604 0.00266 -0.01024 50 6 H 1S 0.00051 0.00228 0.00244 0.00114 0.00701 51 2S -0.00296 0.00487 0.00041 0.00217 0.00665 52 7 H 1S -0.00002 0.00291 -0.00085 0.00022 0.00136 53 2S 0.00013 0.00705 -0.00259 0.00116 0.00382 54 8 O 1S -0.00112 -0.00027 0.00006 0.00024 0.00031 55 2S 0.00166 0.00067 0.00010 -0.00049 -0.00054 56 2PX -0.00309 -0.00288 0.00582 0.00024 0.00542 57 2PY 0.00537 -0.00049 -0.00300 -0.00140 -0.00363 58 2PZ -0.00237 0.00311 0.00420 0.00091 0.00347 59 3S 0.00285 -0.00035 0.00067 -0.00291 -0.00098 60 3PX -0.00146 -0.00278 0.00413 0.00006 0.00252 61 3PY 0.00403 -0.00065 -0.00134 -0.00124 -0.00270 62 3PZ -0.00135 0.00230 0.00166 0.00036 0.00313 63 4XX 0.00007 -0.00004 0.00054 0.00008 -0.00008 64 4YY 0.00005 -0.00002 -0.00036 0.00014 -0.00034 65 4ZZ -0.00008 0.00005 -0.00010 -0.00004 0.00041 66 4XY -0.00039 0.00016 0.00033 0.00011 0.00019 67 4XZ 0.00029 -0.00022 0.00000 -0.00009 0.00008 68 4YZ -0.00036 0.00031 0.00040 0.00015 0.00004 69 9 O 1S 0.00182 -0.00090 -0.00470 -0.00505 -0.00413 70 2S -0.00409 0.00234 0.01079 0.01161 0.00922 71 2PX 0.00918 -0.01397 -0.00449 -0.02005 -0.01220 72 2PY 0.01653 -0.00638 0.01261 -0.01476 0.00926 73 2PZ 0.00565 0.02477 -0.01651 -0.00339 -0.00083 74 3S -0.00024 0.00266 0.01469 0.00972 0.01448 75 3PX 0.00558 -0.01124 0.00028 -0.01187 -0.00699 76 3PY 0.01096 -0.00436 0.00711 -0.01042 0.00564 77 3PZ 0.00316 0.01747 -0.01091 -0.00064 0.00084 78 4XX -0.00004 0.00019 0.00022 0.00006 -0.00013 79 4YY -0.00085 0.00032 -0.00094 0.00074 -0.00074 80 4ZZ 0.00003 -0.00048 0.00014 -0.00023 -0.00017 81 4XY -0.00024 0.00030 0.00006 0.00079 0.00053 82 4XZ -0.00022 0.00002 0.00024 0.00065 0.00001 83 4YZ -0.00030 -0.00107 0.00033 0.00029 0.00010 84 10 C 1S -0.00029 -0.00095 0.00007 0.00034 0.00007 85 2S -0.00008 0.00042 0.00026 -0.00041 -0.00025 86 2PX -0.00185 0.00118 -0.00515 -0.00640 0.00504 87 2PY -0.00028 -0.00018 0.00109 0.00051 -0.00085 88 2PZ 0.00138 -0.00156 0.00182 0.00302 -0.00227 89 3S -0.00025 0.00264 -0.00148 0.00013 -0.00005 90 3PX -0.00116 0.00164 -0.00406 -0.00435 0.00457 91 3PY 0.00011 -0.00033 0.00142 0.00108 -0.00177 92 3PZ 0.00057 -0.00229 0.00286 0.00203 -0.00225 93 4XX 0.00000 0.00003 0.00001 0.00014 -0.00004 94 4YY 0.00008 -0.00005 -0.00003 0.00004 -0.00001 95 4ZZ -0.00010 -0.00020 0.00001 -0.00024 -0.00005 96 4XY -0.00001 -0.00016 -0.00002 -0.00010 0.00005 97 4XZ 0.00003 0.00007 0.00001 0.00012 -0.00003 98 4YZ -0.00002 0.00003 0.00002 -0.00001 -0.00003 99 11 C 1S -0.00013 -0.00033 0.00019 0.00001 -0.00005 100 2S 0.00012 0.00043 -0.00064 -0.00032 0.00062 101 2PX -0.00060 0.00323 -0.00062 -0.00079 -0.00010 102 2PY 0.00051 0.00056 -0.00022 0.00004 0.00000 103 2PZ 0.00067 -0.00211 0.00096 0.00078 -0.00077 104 3S 0.00002 0.00079 0.00111 0.00195 -0.00064 105 3PX -0.00039 0.00298 -0.00146 -0.00054 0.00051 106 3PY 0.00041 0.00042 0.00024 0.00065 -0.00063 107 3PZ 0.00062 -0.00198 0.00013 -0.00062 -0.00050 108 4XX 0.00001 -0.00004 -0.00005 -0.00002 0.00004 109 4YY 0.00000 -0.00003 -0.00008 -0.00006 0.00008 110 4ZZ 0.00000 -0.00006 0.00023 0.00007 -0.00020 111 4XY -0.00008 0.00002 -0.00031 -0.00031 0.00030 112 4XZ -0.00003 0.00005 -0.00019 -0.00005 0.00021 113 4YZ 0.00004 -0.00001 0.00002 0.00011 -0.00004 114 12 C 1S 0.00014 -0.00016 -0.00029 -0.00012 0.00042 115 2S -0.00011 0.00093 0.00009 0.00031 -0.00030 116 2PX 0.00040 -0.00007 0.00546 0.00234 -0.00522 117 2PY -0.00008 0.00083 0.00216 0.00093 -0.00158 118 2PZ -0.00049 -0.00005 -0.00308 -0.00171 0.00311 119 3S 0.00088 -0.00051 -0.00001 -0.00077 -0.00202 120 3PX 0.00024 0.00054 0.00373 0.00235 -0.00404 121 3PY 0.00030 -0.00100 0.00080 -0.00078 -0.00121 122 3PZ -0.00009 -0.00011 -0.00275 -0.00178 0.00259 123 4XX 0.00002 0.00000 0.00022 0.00009 -0.00017 124 4YY -0.00001 0.00001 -0.00012 -0.00006 0.00007 125 4ZZ -0.00003 -0.00004 0.00002 0.00003 0.00005 126 4XY 0.00003 -0.00007 0.00009 -0.00008 -0.00009 127 4XZ -0.00004 0.00023 -0.00026 -0.00006 0.00011 128 4YZ -0.00003 0.00008 -0.00010 -0.00001 0.00008 129 13 C 1S 0.00005 -0.00043 0.00017 -0.00013 -0.00020 130 2S 0.00008 0.00076 -0.00072 0.00013 0.00039 131 2PX -0.00046 0.00081 -0.00117 0.00000 0.00086 132 2PY 0.00026 0.00015 0.00033 0.00030 0.00029 133 2PZ 0.00027 0.00080 0.00008 -0.00001 0.00017 134 3S -0.00050 0.00260 -0.00093 0.00191 0.00113 135 3PX -0.00060 0.00021 -0.00002 0.00029 0.00053 136 3PY 0.00012 -0.00006 0.00104 0.00101 -0.00020 137 3PZ -0.00002 0.00076 0.00008 0.00045 0.00033 138 4XX 0.00007 -0.00007 0.00035 0.00009 -0.00034 139 4YY -0.00001 0.00001 -0.00013 -0.00005 0.00013 140 4ZZ -0.00004 0.00003 -0.00023 -0.00006 0.00018 141 4XY -0.00001 -0.00004 0.00004 0.00000 0.00001 142 4XZ -0.00003 0.00007 -0.00002 0.00002 0.00001 143 4YZ -0.00003 -0.00001 0.00005 0.00000 -0.00007 144 14 C 1S 0.00005 -0.00016 0.00019 -0.00002 -0.00076 145 2S -0.00062 -0.00010 -0.00037 0.00007 0.00131 146 2PX -0.00094 -0.00063 -0.00065 -0.00012 0.00182 147 2PY -0.00025 -0.00044 0.00021 0.00013 -0.00009 148 2PZ -0.00026 0.00031 -0.00053 -0.00085 -0.00048 149 3S 0.00010 0.00098 -0.00252 -0.00241 0.00407 150 3PX 0.00021 -0.00053 -0.00016 -0.00067 0.00018 151 3PY -0.00016 0.00021 0.00030 0.00049 0.00080 152 3PZ -0.00010 0.00151 -0.00096 0.00008 -0.00020 153 4XX -0.00005 -0.00012 -0.00002 -0.00026 -0.00012 154 4YY 0.00005 0.00008 -0.00005 0.00009 0.00007 155 4ZZ 0.00000 0.00012 0.00006 0.00026 0.00005 156 4XY -0.00001 -0.00004 -0.00003 -0.00001 0.00007 157 4XZ -0.00004 -0.00001 -0.00005 -0.00010 0.00011 158 4YZ 0.00003 0.00002 -0.00003 0.00002 -0.00001 159 15 C 1S -0.00025 -0.00002 0.00061 0.00108 -0.00072 160 2S -0.00060 -0.00077 -0.00158 -0.00262 0.00176 161 2PX -0.00146 -0.00198 -0.00189 -0.00601 0.00142 162 2PY 0.00225 0.00006 -0.00082 0.00200 0.00062 163 2PZ 0.00099 0.00252 0.00154 0.00294 -0.00120 164 3S -0.00161 -0.00389 0.00038 -0.00235 0.00168 165 3PX -0.00109 -0.00145 -0.00156 -0.00458 0.00232 166 3PY 0.00074 0.00224 -0.00189 0.00115 0.00026 167 3PZ 0.00119 0.00186 0.00098 0.00211 0.00022 168 4XX -0.00007 0.00014 0.00005 0.00007 -0.00008 169 4YY 0.00015 -0.00003 -0.00011 -0.00007 0.00014 170 4ZZ 0.00002 0.00004 0.00014 0.00016 -0.00021 171 4XY 0.00001 0.00003 -0.00001 0.00011 0.00003 172 4XZ -0.00009 0.00001 -0.00024 -0.00027 0.00044 173 4YZ 0.00000 -0.00010 0.00002 -0.00001 -0.00005 174 16 H 1S -0.00008 -0.00042 -0.00001 -0.00034 -0.00014 175 2S -0.00004 0.00006 -0.00063 -0.00061 0.00044 176 17 H 1S 0.00001 -0.00010 0.00040 0.00019 -0.00037 177 2S -0.00014 0.00003 0.00092 0.00060 -0.00058 178 18 H 1S 0.00011 -0.00015 -0.00109 -0.00042 0.00054 179 2S 0.00003 -0.00073 -0.00139 -0.00109 0.00106 180 19 H 1S -0.00038 -0.00001 -0.00092 -0.00021 0.00054 181 2S -0.00044 -0.00021 -0.00096 -0.00034 0.00087 182 20 H 1S -0.00016 0.00013 0.00028 0.00112 0.00061 183 2S 0.00008 0.00120 0.00041 0.00224 -0.00075 184 21 H 1S 0.00116 -0.00051 -0.00130 -0.00029 0.00132 185 2S 0.00170 -0.00047 -0.00010 0.00036 0.00092 186 22 H 1S 0.00009 -0.00012 0.00011 -0.00077 -0.00087 187 2S 0.00024 -0.00138 0.00081 -0.00157 -0.00221 188 23 H 1S 0.00033 -0.00032 0.00128 0.00034 -0.00108 189 2S 0.00028 -0.00144 0.00305 0.00062 -0.00220 31 32 33 34 35 31 3 C 1S 2.05261 32 2S -0.06335 0.33258 33 2PX 0.01176 -0.01998 0.35370 34 2PY -0.00635 0.01501 0.03632 0.42806 35 2PZ 0.01405 -0.02170 -0.01905 0.02885 0.37251 36 3S -0.17195 0.27270 -0.08758 -0.01079 -0.02662 37 3PX 0.02121 -0.04292 0.18173 0.03495 -0.08696 38 3PY -0.00657 0.00325 0.04957 0.11866 -0.01998 39 3PZ 0.00676 -0.02187 -0.07210 -0.00937 0.15206 40 4XX -0.01239 -0.01159 0.01053 -0.00768 0.01098 41 4YY -0.01714 -0.00125 -0.00616 0.01253 -0.00529 42 4ZZ -0.01510 -0.00556 -0.00141 -0.01278 -0.00454 43 4XY -0.00069 0.00120 -0.00173 0.00375 -0.01206 44 4XZ -0.00382 0.00899 0.00965 -0.01029 0.00675 45 4YZ -0.00389 0.00798 -0.01323 -0.00743 -0.00864 46 4 H 1S -0.00639 0.01539 0.02376 -0.00702 0.01455 47 2S -0.00610 0.01492 0.04138 0.00541 0.01429 48 5 H 1S 0.01685 -0.03778 0.01257 -0.04263 -0.00220 49 2S 0.02110 -0.04291 0.02475 -0.07152 0.00605 50 6 H 1S -0.06712 0.13220 -0.07502 -0.16957 -0.18395 51 2S -0.01673 0.03914 -0.03839 -0.14224 -0.16119 52 7 H 1S -0.00129 0.00253 0.00529 -0.00494 0.00592 53 2S 0.00093 -0.00184 0.03560 0.00678 -0.02525 54 8 O 1S 0.00575 -0.00817 -0.02661 0.00953 -0.02436 55 2S -0.01014 0.01260 0.06258 -0.03256 0.05494 56 2PX 0.05527 -0.11977 -0.16223 0.10597 -0.18094 57 2PY -0.02650 0.05515 0.08204 -0.03448 0.07952 58 2PZ 0.03852 -0.07481 -0.18834 0.07731 -0.08626 59 3S 0.00857 -0.01456 0.03697 0.02899 0.05866 60 3PX 0.02443 -0.05741 -0.09468 0.05563 -0.08462 61 3PY -0.02159 0.04412 0.05068 -0.03050 0.06483 62 3PZ 0.01943 -0.03654 -0.09278 0.04357 -0.06397 63 4XX -0.00264 0.00397 -0.00732 -0.00644 0.00497 64 4YY -0.00114 0.00121 0.00362 -0.00068 0.00434 65 4ZZ -0.00133 0.00153 0.00646 -0.00547 -0.00851 66 4XY 0.00424 -0.00849 -0.00830 -0.00376 -0.00942 67 4XZ -0.00528 0.00877 0.00426 -0.00366 0.00103 68 4YZ 0.00346 -0.00613 -0.01220 -0.00314 -0.00306 69 9 O 1S -0.00167 0.00506 0.00607 0.00187 0.00720 70 2S 0.00707 -0.01595 -0.01455 -0.01745 -0.01527 71 2PX -0.00947 0.02370 -0.05406 0.04109 0.03139 72 2PY -0.02372 0.05642 0.02195 0.05730 0.01761 73 2PZ 0.00043 -0.00375 0.05068 0.04294 -0.05476 74 3S -0.00448 -0.00279 -0.04408 0.02611 -0.04176 75 3PX -0.00713 0.01770 -0.04782 0.02585 0.03642 76 3PY -0.01440 0.03755 0.02403 0.04143 0.00844 77 3PZ 0.00259 -0.00727 0.05533 0.03223 -0.04926 78 4XX 0.00035 -0.00011 -0.00296 -0.00359 0.00423 79 4YY 0.00145 -0.00240 -0.00041 -0.00269 0.00110 80 4ZZ 0.00100 -0.00105 0.00402 -0.00273 -0.00165 81 4XY -0.00095 0.00216 0.00302 0.00611 -0.00029 82 4XZ -0.00014 0.00039 0.00122 0.00119 0.00038 83 4YZ -0.00075 0.00153 0.00079 0.00423 -0.00014 84 10 C 1S -0.00081 0.00108 -0.00283 0.00030 0.00256 85 2S 0.00203 -0.00181 0.00628 -0.00017 -0.00487 86 2PX 0.00961 -0.02494 0.07964 0.00870 -0.07397 87 2PY -0.00215 0.00412 -0.01587 -0.00476 0.01331 88 2PZ -0.00592 0.01177 -0.04180 -0.00048 0.03685 89 3S 0.00055 0.00014 0.01601 -0.01390 -0.01087 90 3PX 0.00684 -0.01758 0.06942 0.01268 -0.06702 91 3PY 0.00000 0.00211 -0.02338 -0.00347 0.02408 92 3PZ -0.00510 0.00931 -0.04609 -0.00075 0.03745 93 4XX -0.00013 0.00020 -0.00029 0.00023 0.00057 94 4YY -0.00010 0.00011 0.00035 0.00051 -0.00016 95 4ZZ 0.00005 -0.00016 -0.00074 -0.00118 0.00058 96 4XY 0.00000 0.00028 -0.00042 -0.00071 -0.00046 97 4XZ 0.00007 -0.00010 0.00113 0.00026 -0.00087 98 4YZ -0.00005 -0.00032 -0.00001 0.00007 0.00003 99 11 C 1S -0.00147 0.00106 -0.00434 -0.00049 0.00468 100 2S 0.00123 -0.00454 0.01454 0.00143 -0.01529 101 2PX 0.00411 -0.01445 0.01847 0.00664 -0.00158 102 2PY 0.00076 -0.00061 0.00451 0.00325 -0.00047 103 2PZ -0.00341 0.01438 -0.02130 -0.00218 0.01565 104 3S 0.00180 -0.00135 -0.02216 -0.01121 0.00474 105 3PX 0.00602 -0.01484 0.02982 0.01357 -0.01380 106 3PY 0.00355 -0.00373 -0.00269 0.00681 0.00871 107 3PZ -0.00326 0.01036 -0.00665 -0.00131 0.01232 108 4XX -0.00073 0.00068 0.00075 -0.00005 -0.00027 109 4YY -0.00019 -0.00014 0.00203 0.00055 -0.00171 110 4ZZ -0.00079 0.00054 -0.00379 -0.00138 0.00331 111 4XY 0.00064 -0.00110 0.00483 0.00092 -0.00453 112 4XZ 0.00042 -0.00088 0.00371 0.00057 -0.00410 113 4YZ -0.00008 0.00014 -0.00084 -0.00005 0.00075 114 12 C 1S -0.00178 0.00088 0.00336 -0.00036 -0.00708 115 2S 0.00203 -0.01175 -0.00215 0.00342 0.00895 116 2PX -0.01014 0.01510 -0.09615 -0.02837 0.08500 117 2PY -0.00431 0.00317 -0.03271 -0.01780 0.02216 118 2PZ 0.00360 -0.00711 0.05341 0.01150 -0.05579 119 3S 0.00644 -0.00117 0.00329 0.00308 0.03654 120 3PX 0.00004 0.00216 -0.06340 -0.01665 0.06055 121 3PY -0.00140 0.00540 -0.00956 0.00034 0.02166 122 3PZ 0.00538 -0.00889 0.04566 0.02344 -0.04286 123 4XX -0.00117 0.00202 -0.00413 -0.00259 0.00356 124 4YY 0.00008 -0.00132 0.00200 0.00199 -0.00090 125 4ZZ -0.00041 0.00005 -0.00061 -0.00069 -0.00119 126 4XY -0.00011 0.00072 -0.00214 0.00057 0.00182 127 4XZ 0.00101 -0.00281 0.00600 0.00293 -0.00182 128 4YZ 0.00033 -0.00075 0.00200 -0.00008 -0.00168 129 13 C 1S -0.00252 0.00480 -0.00742 -0.00329 0.00118 130 2S 0.00388 -0.00790 0.02077 0.00691 -0.00214 131 2PX 0.00833 -0.01838 0.02874 0.01257 -0.00752 132 2PY -0.00135 0.00289 -0.00193 -0.00483 -0.00437 133 2PZ -0.00374 0.00643 -0.00451 -0.00858 -0.00897 134 3S 0.01271 -0.02729 0.02698 0.02356 -0.01477 135 3PX 0.00698 -0.01247 0.00065 0.00632 -0.00748 136 3PY -0.00303 0.00508 -0.01966 -0.00940 0.00328 137 3PZ -0.00322 0.00394 -0.00523 -0.00968 -0.01191 138 4XX -0.00136 0.00219 -0.00744 -0.00215 0.00482 139 4YY 0.00003 -0.00022 0.00284 0.00071 -0.00169 140 4ZZ 0.00050 -0.00107 0.00457 0.00136 -0.00251 141 4XY -0.00038 0.00071 -0.00066 -0.00040 0.00003 142 4XZ 0.00042 -0.00107 0.00080 0.00036 0.00008 143 4YZ 0.00008 -0.00035 -0.00036 -0.00022 0.00084 144 14 C 1S -0.00111 0.00181 -0.00869 -0.00054 0.00636 145 2S 0.00217 -0.00414 0.01776 0.00136 -0.01400 146 2PX 0.00249 -0.00431 0.02088 -0.00079 -0.01475 147 2PY -0.00146 0.00201 -0.00592 0.00077 0.00442 148 2PZ 0.00247 -0.00326 0.01050 -0.00034 -0.01053 149 3S 0.00506 -0.00646 0.06642 0.01066 -0.04812 150 3PX 0.00016 0.00019 0.00534 -0.00062 0.00109 151 3PY -0.00059 -0.00053 0.00025 0.00522 -0.00525 152 3PZ 0.00228 -0.00321 0.01258 -0.00323 -0.01131 153 4XX -0.00015 0.00025 -0.00239 -0.00105 0.00074 154 4YY 0.00001 -0.00008 0.00133 0.00075 -0.00048 155 4ZZ -0.00016 0.00035 0.00044 0.00031 -0.00004 156 4XY 0.00002 0.00012 0.00015 -0.00039 -0.00053 157 4XZ 0.00023 -0.00039 0.00156 -0.00014 -0.00103 158 4YZ 0.00005 -0.00009 0.00041 0.00071 -0.00021 159 15 C 1S -0.00087 0.00284 -0.00614 0.00131 0.00598 160 2S 0.00340 -0.00362 0.01796 -0.00281 -0.01531 161 2PX 0.00346 -0.00872 0.00239 -0.01763 -0.01206 162 2PY -0.00462 0.00685 -0.00664 0.01473 0.00695 163 2PZ -0.00223 0.00600 -0.00500 0.00876 0.00834 164 3S -0.00191 -0.00263 -0.00497 -0.00299 -0.00919 165 3PX 0.00291 -0.00730 0.01486 -0.01430 -0.02576 166 3PY 0.00119 0.00026 0.01267 -0.00282 -0.00906 167 3PZ -0.00260 0.00499 0.00067 0.01856 -0.00179 168 4XX 0.00024 -0.00030 -0.00127 -0.00119 0.00139 169 4YY -0.00007 0.00036 0.00064 0.00103 -0.00063 170 4ZZ 0.00001 0.00038 -0.00194 -0.00083 0.00185 171 4XY 0.00027 -0.00025 0.00123 -0.00074 -0.00073 172 4XZ 0.00049 -0.00107 0.00619 0.00141 -0.00556 173 4YZ -0.00025 0.00040 -0.00130 0.00016 0.00105 174 16 H 1S 0.00002 -0.00081 -0.00140 -0.00105 -0.00024 175 2S -0.00006 -0.00124 0.00782 -0.00047 -0.00695 176 17 H 1S -0.00020 0.00178 -0.00449 -0.00132 0.00415 177 2S -0.00033 0.00116 -0.01195 -0.00115 0.00747 178 18 H 1S 0.00351 -0.00612 0.01582 0.01298 -0.00548 179 2S 0.00299 -0.00426 0.02176 0.01745 -0.01240 180 19 H 1S 0.00527 -0.00989 0.02034 0.00879 -0.00529 181 2S 0.00154 -0.00350 0.01468 0.00002 -0.01675 182 20 H 1S -0.00089 0.00093 0.00030 -0.00055 0.00171 183 2S -0.00225 0.00354 -0.01051 -0.00519 0.00987 184 21 H 1S -0.00158 0.00237 0.00430 0.00875 -0.00434 185 2S -0.00291 0.00462 -0.00196 0.01592 0.00488 186 22 H 1S -0.00017 -0.00011 -0.00824 -0.00090 0.00463 187 2S -0.00100 0.00164 -0.02949 -0.00628 0.02403 188 23 H 1S -0.00569 0.01142 -0.02669 -0.00982 0.01420 189 2S -0.00773 0.01691 -0.06150 -0.01885 0.03322 36 37 38 39 40 36 3S 0.29964 37 3PX -0.06706 0.12469 38 3PY 0.00400 0.03310 0.05429 39 3PZ 0.00049 -0.06147 -0.02264 0.08177 40 4XX -0.00903 0.00247 -0.00219 0.00351 0.00257 41 4YY -0.00021 0.00008 0.00157 -0.00049 -0.00066 42 4ZZ -0.00500 -0.00044 -0.00161 -0.00234 -0.00051 43 4XY 0.00208 0.00129 0.00261 -0.00470 -0.00076 44 4XZ 0.00357 0.00042 -0.00122 -0.00012 0.00029 45 4YZ 0.01236 -0.00582 -0.00152 -0.00033 -0.00050 46 4 H 1S 0.03112 0.01288 -0.01181 0.00640 0.00095 47 2S 0.02964 0.01981 -0.00734 0.00351 0.00366 48 5 H 1S -0.07011 0.00642 -0.02493 -0.00022 0.00263 49 2S -0.06763 0.00798 -0.02647 -0.00150 0.00349 50 6 H 1S 0.13428 -0.02270 -0.03640 -0.06120 -0.00934 51 2S 0.04264 0.00484 -0.02193 -0.05495 -0.00723 52 7 H 1S -0.00398 0.00739 0.00320 0.00178 -0.00398 53 2S -0.02477 0.03243 0.01791 -0.02142 -0.00782 54 8 O 1S 0.03491 0.00475 0.01020 0.00952 -0.00323 55 2S -0.08911 -0.01372 -0.02120 -0.02436 0.00840 56 2PX -0.03538 -0.03145 0.01154 -0.03239 0.00944 57 2PY 0.06758 -0.02142 0.04806 0.00628 0.01047 58 2PZ -0.08960 -0.07249 0.03325 -0.03091 -0.02941 59 3S -0.13463 -0.02482 -0.01207 -0.02984 0.00469 60 3PX -0.00258 -0.02165 -0.00065 -0.00690 0.00783 61 3PY 0.05255 -0.01951 0.02861 0.00930 0.00633 62 3PZ -0.05649 -0.03124 0.02421 -0.02964 -0.02040 63 4XX 0.00520 -0.00493 -0.00303 0.00340 -0.00032 64 4YY 0.00233 -0.00108 0.00265 0.00113 0.00061 65 4ZZ 0.00369 0.00568 -0.00102 -0.00310 0.00039 66 4XY -0.00425 -0.00179 -0.00214 -0.00152 0.00057 67 4XZ 0.00577 0.00025 -0.00086 -0.00112 -0.00006 68 4YZ -0.00522 -0.00470 -0.00169 0.00029 -0.00114 69 9 O 1S -0.02204 -0.00009 -0.00839 -0.00190 0.00001 70 2S 0.04462 0.00142 0.01356 0.00723 0.00037 71 2PX 0.03898 -0.06129 0.00425 0.00348 0.00316 72 2PY 0.12847 -0.02259 0.07204 -0.02405 0.00010 73 2PZ -0.01851 0.06049 0.04181 -0.03845 -0.00257 74 3S 0.08732 -0.00886 0.03795 -0.00347 -0.00165 75 3PX 0.03134 -0.05161 -0.00043 0.01116 0.00260 76 3PY 0.08186 -0.00998 0.05019 -0.01957 0.00019 77 3PZ -0.02231 0.05503 0.03131 -0.03405 -0.00153 78 4XX 0.00069 -0.00177 -0.00133 0.00260 -0.00003 79 4YY -0.00732 0.00045 -0.00374 0.00171 0.00023 80 4ZZ -0.00196 0.00144 -0.00125 -0.00161 0.00020 81 4XY -0.00006 0.00314 0.00169 -0.00009 -0.00042 82 4XZ 0.00026 0.00113 -0.00043 0.00069 -0.00002 83 4YZ -0.00025 0.00006 -0.00031 0.00022 -0.00011 84 10 C 1S 0.00322 -0.00175 0.00071 0.00133 -0.00011 85 2S -0.01717 0.00019 -0.00700 -0.00757 0.00030 86 2PX -0.02581 0.07630 0.03393 -0.04361 -0.00114 87 2PY 0.00650 -0.02021 -0.00775 0.00503 0.00025 88 2PZ 0.04041 -0.03051 -0.00100 0.03448 0.00034 89 3S -0.01585 0.01135 -0.00544 -0.00497 -0.00046 90 3PX -0.02581 0.06200 0.02753 -0.04227 -0.00154 91 3PY 0.00757 -0.02276 -0.00860 0.01211 0.00065 92 3PZ 0.02020 -0.03711 -0.01205 0.02570 0.00092 93 4XX 0.00058 -0.00019 -0.00002 0.00055 0.00000 94 4YY 0.00130 0.00030 0.00056 0.00012 0.00004 95 4ZZ -0.00033 -0.00036 -0.00039 0.00040 0.00008 96 4XY 0.00078 -0.00031 0.00069 0.00021 -0.00016 97 4XZ -0.00070 0.00039 -0.00027 -0.00058 0.00003 98 4YZ 0.00103 0.00090 0.00071 0.00087 0.00005 99 11 C 1S 0.00628 -0.00386 -0.00121 0.00700 -0.00017 100 2S 0.00376 0.01646 0.01053 -0.00538 0.00025 101 2PX -0.02066 0.02049 -0.00788 -0.00982 0.00359 102 2PY -0.00927 0.00477 -0.00271 -0.00210 0.00040 103 2PZ -0.00714 -0.03436 -0.01735 -0.00168 -0.00053 104 3S 0.00524 -0.01599 0.00056 0.00407 -0.00201 105 3PX -0.02066 0.02876 0.00179 -0.01373 0.00154 106 3PY -0.00409 -0.00353 -0.00221 0.00168 0.00031 107 3PZ 0.01023 -0.01174 -0.00330 0.00581 0.00088 108 4XX 0.00014 -0.00002 -0.00001 -0.00049 -0.00008 109 4YY -0.00167 0.00135 -0.00028 -0.00116 0.00002 110 4ZZ 0.00222 -0.00275 -0.00112 0.00202 0.00034 111 4XY -0.00139 0.00429 0.00220 -0.00254 -0.00016 112 4XZ -0.00138 0.00247 0.00125 -0.00261 -0.00009 113 4YZ 0.00157 0.00007 0.00037 0.00142 -0.00004 114 12 C 1S 0.01627 -0.00364 0.00002 0.00155 -0.00145 115 2S -0.00060 0.00782 0.00570 0.00700 0.00259 116 2PX 0.03823 -0.05824 -0.03775 0.05987 0.00450 117 2PY 0.03808 -0.02307 0.00623 0.01612 0.00217 118 2PZ 0.00096 0.04994 0.02706 -0.01995 -0.00488 119 3S 0.01382 0.00396 0.00071 0.01976 0.00638 120 3PX 0.01595 -0.04198 -0.02790 0.03875 0.00377 121 3PY 0.01740 -0.00783 -0.00033 0.01251 0.00275 122 3PZ -0.01386 0.03718 0.02218 -0.02314 -0.00391 123 4XX 0.00247 -0.00353 -0.00196 0.00187 -0.00016 124 4YY -0.00285 0.00204 -0.00003 -0.00072 0.00001 125 4ZZ 0.00019 -0.00070 0.00085 -0.00039 -0.00010 126 4XY 0.00121 -0.00115 -0.00008 0.00128 -0.00002 127 4XZ -0.00360 0.00414 0.00154 -0.00210 0.00029 128 4YZ -0.00034 0.00204 0.00065 -0.00043 -0.00009 129 13 C 1S 0.00751 -0.00620 -0.00413 0.00045 -0.00102 130 2S -0.01862 0.00785 0.00704 -0.00999 0.00157 131 2PX -0.03650 0.01114 0.02235 -0.01892 0.00369 132 2PY 0.00837 0.00189 -0.00382 -0.00286 -0.00007 133 2PZ 0.02678 -0.00122 -0.01032 -0.00721 -0.00053 134 3S -0.03280 0.01691 0.01114 -0.01680 0.00053 135 3PX -0.01723 -0.00041 0.00820 -0.00772 0.00120 136 3PY 0.01615 -0.01070 -0.00503 0.00601 0.00009 137 3PZ 0.01053 -0.00267 -0.00540 -0.00718 -0.00164 138 4XX 0.00463 -0.00474 -0.00286 0.00364 0.00008 139 4YY -0.00125 0.00209 0.00033 -0.00131 -0.00006 140 4ZZ -0.00270 0.00276 0.00257 -0.00178 -0.00011 141 4XY 0.00136 -0.00007 -0.00068 0.00051 -0.00012 142 4XZ -0.00062 0.00061 0.00055 -0.00031 0.00013 143 4YZ -0.00098 -0.00028 0.00030 0.00063 0.00010 144 14 C 1S 0.00590 -0.00658 -0.00088 0.00574 -0.00012 145 2S -0.00783 0.01730 0.00302 -0.00704 0.00019 146 2PX -0.01471 0.01933 -0.00354 -0.00955 0.00068 147 2PY 0.00700 -0.00217 0.00163 0.00872 -0.00028 148 2PZ -0.01729 0.01183 0.00358 -0.00539 -0.00014 149 3S -0.02351 0.04976 0.01822 -0.03328 -0.00132 150 3PX -0.00235 0.00346 -0.00167 -0.00066 0.00064 151 3PY 0.00615 0.00336 0.00512 0.00081 -0.00024 152 3PZ -0.01200 0.01094 0.00281 -0.00582 -0.00021 153 4XX 0.00063 -0.00100 0.00021 0.00096 -0.00006 154 4YY -0.00002 0.00067 0.00047 -0.00066 0.00003 155 4ZZ -0.00020 -0.00018 -0.00081 -0.00019 -0.00002 156 4XY 0.00068 0.00054 -0.00060 0.00010 -0.00007 157 4XZ -0.00133 0.00122 0.00003 -0.00087 0.00001 158 4YZ -0.00091 0.00033 0.00057 -0.00004 -0.00002 159 15 C 1S -0.00273 -0.00469 -0.00257 0.00230 -0.00010 160 2S -0.01789 0.01286 -0.00144 -0.01590 0.00008 161 2PX -0.00114 0.00854 0.01042 -0.00856 -0.00067 162 2PY 0.04084 -0.00808 0.01209 0.00737 -0.00035 163 2PZ -0.00820 -0.02082 -0.01394 -0.00722 0.00020 164 3S -0.00972 -0.00119 -0.00633 -0.00801 0.00043 165 3PX -0.00300 0.01714 0.01235 -0.01413 -0.00098 166 3PY 0.00289 0.00775 0.00361 -0.00454 -0.00086 167 3PZ -0.00038 -0.00679 -0.00139 -0.00698 -0.00016 168 4XX 0.00013 -0.00034 0.00014 0.00142 -0.00003 169 4YY 0.00170 0.00053 0.00098 -0.00051 -0.00004 170 4ZZ 0.00004 -0.00198 -0.00133 0.00116 0.00004 171 4XY -0.00048 0.00048 -0.00017 -0.00049 0.00002 172 4XZ -0.00208 0.00506 0.00188 -0.00352 -0.00011 173 4YZ 0.00116 -0.00053 0.00013 0.00100 0.00003 174 16 H 1S 0.00818 0.00087 0.00425 0.00481 0.00001 175 2S 0.01021 0.00999 0.00992 0.00221 -0.00018 176 17 H 1S -0.00487 -0.01027 -0.00725 -0.00467 0.00094 177 2S -0.00908 -0.01682 -0.01081 -0.00447 0.00039 178 18 H 1S -0.02332 0.01586 -0.00393 -0.00445 0.00013 179 2S -0.02505 0.01979 -0.00220 -0.00895 -0.00085 180 19 H 1S -0.03049 0.00988 0.01593 -0.00562 0.00064 181 2S -0.02130 0.00874 0.01605 -0.00796 -0.00125 182 20 H 1S 0.00695 -0.00101 -0.00437 0.00150 0.00022 183 2S 0.00815 -0.01120 -0.01101 0.00610 0.00037 184 21 H 1S 0.01883 0.00227 0.00883 -0.00334 -0.00027 185 2S 0.02530 -0.00330 0.00984 0.00171 0.00020 186 22 H 1S 0.00308 -0.00533 0.00559 0.00481 -0.00021 187 2S 0.00909 -0.02228 0.00152 0.01617 0.00068 188 23 H 1S 0.02482 -0.01504 -0.01743 0.01523 -0.00108 189 2S 0.03964 -0.03712 -0.02693 0.03099 -0.00018 41 42 43 44 45 41 4YY 0.00122 42 4ZZ -0.00036 0.00177 43 4XY 0.00008 0.00055 0.00157 44 4XZ -0.00086 0.00049 -0.00038 0.00159 45 4YZ 0.00004 0.00000 0.00056 -0.00008 0.00181 46 4 H 1S 0.00056 -0.00334 -0.00174 -0.00117 0.00005 47 2S 0.00073 -0.00572 -0.00256 -0.00167 -0.00087 48 5 H 1S 0.00052 0.00228 -0.00243 0.00114 -0.00701 49 2S -0.00295 0.00487 -0.00041 0.00217 -0.00665 50 6 H 1S -0.00166 0.00675 0.00634 0.00355 0.01345 51 2S -0.00147 0.00844 0.00604 0.00266 0.01023 52 7 H 1S -0.00002 0.00291 0.00086 0.00022 -0.00136 53 2S 0.00013 0.00704 0.00259 0.00116 -0.00382 54 8 O 1S 0.00182 -0.00090 0.00470 -0.00505 0.00413 55 2S -0.00409 0.00234 -0.01080 0.01161 -0.00922 56 2PX 0.00918 -0.01397 0.00449 -0.02005 0.01221 57 2PY -0.01653 0.00638 0.01261 0.01476 0.00926 58 2PZ 0.00565 0.02477 0.01652 -0.00338 0.00083 59 3S -0.00024 0.00266 -0.01469 0.00972 -0.01448 60 3PX 0.00558 -0.01124 -0.00028 -0.01187 0.00700 61 3PY -0.01096 0.00436 0.00710 0.01042 0.00564 62 3PZ 0.00316 0.01746 0.01091 -0.00064 -0.00084 63 4XX -0.00004 0.00019 -0.00022 0.00006 0.00013 64 4YY -0.00085 0.00032 0.00094 0.00074 0.00074 65 4ZZ 0.00003 -0.00048 -0.00014 -0.00023 0.00017 66 4XY 0.00024 -0.00030 0.00006 -0.00079 0.00053 67 4XZ -0.00022 0.00002 -0.00024 0.00065 -0.00001 68 4YZ 0.00030 0.00107 0.00033 -0.00029 0.00010 69 9 O 1S -0.00112 -0.00027 -0.00006 0.00024 -0.00031 70 2S 0.00166 0.00067 -0.00010 -0.00049 0.00054 71 2PX -0.00309 -0.00289 -0.00582 0.00024 -0.00542 72 2PY -0.00537 0.00048 -0.00300 0.00140 -0.00363 73 2PZ -0.00238 0.00310 -0.00420 0.00091 -0.00347 74 3S 0.00285 -0.00035 -0.00067 -0.00291 0.00097 75 3PX -0.00146 -0.00278 -0.00413 0.00006 -0.00252 76 3PY -0.00403 0.00065 -0.00134 0.00124 -0.00270 77 3PZ -0.00135 0.00230 -0.00166 0.00036 -0.00313 78 4XX 0.00007 -0.00004 -0.00054 0.00008 0.00008 79 4YY 0.00005 -0.00002 0.00036 0.00014 0.00034 80 4ZZ -0.00008 0.00005 0.00010 -0.00004 -0.00041 81 4XY 0.00039 -0.00016 0.00033 -0.00011 0.00019 82 4XZ 0.00029 -0.00022 0.00000 -0.00009 -0.00008 83 4YZ 0.00036 -0.00031 0.00040 -0.00015 0.00004 84 10 C 1S -0.00013 -0.00033 -0.00019 0.00001 0.00005 85 2S 0.00012 0.00043 0.00064 -0.00032 -0.00062 86 2PX -0.00060 0.00323 0.00062 -0.00079 0.00010 87 2PY -0.00051 -0.00056 -0.00022 -0.00004 0.00000 88 2PZ 0.00067 -0.00212 -0.00096 0.00078 0.00077 89 3S 0.00001 0.00080 -0.00110 0.00195 0.00064 90 3PX -0.00039 0.00298 0.00146 -0.00054 -0.00051 91 3PY -0.00041 -0.00042 0.00024 -0.00065 -0.00063 92 3PZ 0.00063 -0.00198 -0.00013 -0.00062 0.00050 93 4XX 0.00001 -0.00004 0.00005 -0.00002 -0.00004 94 4YY 0.00000 -0.00003 0.00008 -0.00006 -0.00008 95 4ZZ 0.00000 -0.00006 -0.00023 0.00007 0.00020 96 4XY 0.00008 -0.00002 -0.00031 0.00031 0.00030 97 4XZ -0.00003 0.00005 0.00019 -0.00005 -0.00021 98 4YZ -0.00004 0.00001 0.00002 -0.00011 -0.00004 99 11 C 1S -0.00029 -0.00095 -0.00007 0.00034 -0.00007 100 2S -0.00008 0.00042 -0.00025 -0.00041 0.00025 101 2PX -0.00185 0.00117 0.00514 -0.00639 -0.00503 102 2PY 0.00028 0.00018 0.00108 -0.00051 -0.00085 103 2PZ 0.00138 -0.00155 -0.00182 0.00302 0.00227 104 3S -0.00025 0.00264 0.00148 0.00013 0.00004 105 3PX -0.00116 0.00164 0.00405 -0.00434 -0.00456 106 3PY -0.00011 0.00033 0.00142 -0.00108 -0.00176 107 3PZ 0.00057 -0.00229 -0.00285 0.00203 0.00225 108 4XX 0.00000 0.00003 -0.00001 0.00014 0.00004 109 4YY 0.00008 -0.00005 0.00003 0.00004 0.00001 110 4ZZ -0.00010 -0.00020 -0.00001 -0.00024 0.00005 111 4XY 0.00001 0.00016 -0.00002 0.00009 0.00005 112 4XZ 0.00003 0.00007 -0.00001 0.00012 0.00003 113 4YZ 0.00002 -0.00003 0.00002 0.00001 -0.00003 114 12 C 1S -0.00025 -0.00002 -0.00060 0.00108 0.00072 115 2S -0.00060 -0.00077 0.00158 -0.00262 -0.00176 116 2PX -0.00146 -0.00198 0.00189 -0.00601 -0.00141 117 2PY -0.00225 -0.00006 -0.00082 -0.00199 0.00062 118 2PZ 0.00099 0.00252 -0.00154 0.00294 0.00120 119 3S -0.00161 -0.00388 -0.00039 -0.00234 -0.00168 120 3PX -0.00109 -0.00146 0.00156 -0.00458 -0.00232 121 3PY -0.00074 -0.00224 -0.00189 -0.00115 0.00026 122 3PZ 0.00119 0.00186 -0.00098 0.00211 -0.00022 123 4XX -0.00007 0.00014 -0.00005 0.00007 0.00008 124 4YY 0.00015 -0.00003 0.00011 -0.00007 -0.00014 125 4ZZ 0.00002 0.00004 -0.00014 0.00016 0.00021 126 4XY -0.00001 -0.00003 -0.00001 -0.00011 0.00003 127 4XZ -0.00009 0.00001 0.00024 -0.00027 -0.00044 128 4YZ 0.00000 0.00010 0.00002 0.00001 -0.00005 129 13 C 1S 0.00005 -0.00016 -0.00019 -0.00002 0.00076 130 2S -0.00062 -0.00009 0.00037 0.00007 -0.00131 131 2PX -0.00094 -0.00063 0.00065 -0.00012 -0.00182 132 2PY 0.00025 0.00044 0.00021 -0.00013 -0.00009 133 2PZ -0.00026 0.00031 0.00053 -0.00085 0.00048 134 3S 0.00010 0.00097 0.00252 -0.00241 -0.00406 135 3PX 0.00021 -0.00054 0.00016 -0.00067 -0.00018 136 3PY 0.00016 -0.00022 0.00030 -0.00049 0.00080 137 3PZ -0.00010 0.00151 0.00096 0.00008 0.00020 138 4XX -0.00005 -0.00012 0.00002 -0.00026 0.00012 139 4YY 0.00005 0.00008 0.00005 0.00009 -0.00007 140 4ZZ 0.00000 0.00012 -0.00006 0.00026 -0.00005 141 4XY 0.00001 0.00004 -0.00003 0.00001 0.00007 142 4XZ -0.00004 -0.00001 0.00005 -0.00010 -0.00011 143 4YZ -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 144 14 C 1S 0.00005 -0.00043 -0.00017 -0.00013 0.00020 145 2S 0.00008 0.00076 0.00072 0.00013 -0.00039 146 2PX -0.00046 0.00081 0.00117 0.00000 -0.00086 147 2PY -0.00026 -0.00015 0.00033 -0.00030 0.00029 148 2PZ 0.00027 0.00080 -0.00008 -0.00001 -0.00017 149 3S -0.00051 0.00260 0.00093 0.00191 -0.00113 150 3PX -0.00060 0.00021 0.00002 0.00029 -0.00053 151 3PY -0.00012 0.00006 0.00104 -0.00101 -0.00020 152 3PZ -0.00002 0.00076 -0.00008 0.00045 -0.00033 153 4XX 0.00007 -0.00007 -0.00035 0.00009 0.00034 154 4YY -0.00001 0.00001 0.00013 -0.00005 -0.00013 155 4ZZ -0.00003 0.00003 0.00023 -0.00006 -0.00018 156 4XY 0.00001 0.00004 0.00004 0.00000 0.00001 157 4XZ -0.00003 0.00007 0.00002 0.00002 -0.00002 158 4YZ 0.00003 0.00001 0.00005 0.00000 -0.00007 159 15 C 1S 0.00014 -0.00016 0.00029 -0.00012 -0.00043 160 2S -0.00011 0.00093 -0.00009 0.00031 0.00030 161 2PX 0.00040 -0.00007 -0.00546 0.00234 0.00522 162 2PY 0.00009 -0.00083 0.00217 -0.00092 -0.00158 163 2PZ -0.00049 -0.00005 0.00308 -0.00171 -0.00311 164 3S 0.00088 -0.00051 0.00001 -0.00077 0.00202 165 3PX 0.00024 0.00054 -0.00373 0.00234 0.00404 166 3PY -0.00030 0.00100 0.00080 0.00078 -0.00121 167 3PZ -0.00009 -0.00011 0.00275 -0.00177 -0.00259 168 4XX 0.00002 0.00000 -0.00022 0.00009 0.00017 169 4YY -0.00001 0.00001 0.00012 -0.00006 -0.00007 170 4ZZ -0.00003 -0.00004 -0.00003 0.00003 -0.00005 171 4XY -0.00003 0.00007 0.00009 0.00008 -0.00009 172 4XZ -0.00004 0.00023 0.00026 -0.00006 -0.00011 173 4YZ 0.00003 -0.00008 -0.00010 0.00001 0.00008 174 16 H 1S 0.00001 -0.00010 -0.00040 0.00019 0.00037 175 2S -0.00014 0.00003 -0.00092 0.00060 0.00057 176 17 H 1S -0.00008 -0.00042 0.00001 -0.00034 0.00014 177 2S -0.00004 0.00006 0.00063 -0.00061 -0.00044 178 18 H 1S 0.00115 -0.00051 0.00129 -0.00029 -0.00132 179 2S 0.00170 -0.00047 0.00010 0.00036 -0.00092 180 19 H 1S -0.00016 0.00013 -0.00028 0.00112 -0.00061 181 2S 0.00008 0.00120 -0.00041 0.00224 0.00075 182 20 H 1S -0.00037 -0.00001 0.00092 -0.00020 -0.00054 183 2S -0.00044 -0.00021 0.00096 -0.00034 -0.00087 184 21 H 1S 0.00011 -0.00015 0.00109 -0.00041 -0.00054 185 2S 0.00003 -0.00073 0.00139 -0.00109 -0.00106 186 22 H 1S 0.00033 -0.00032 -0.00128 0.00034 0.00108 187 2S 0.00028 -0.00144 -0.00305 0.00062 0.00220 188 23 H 1S 0.00009 -0.00012 -0.00011 -0.00077 0.00087 189 2S 0.00024 -0.00138 -0.00081 -0.00156 0.00221 46 47 48 49 50 46 4 H 1S 0.22384 47 2S 0.16997 0.15551 48 5 H 1S -0.00859 -0.01971 0.21513 49 2S -0.02134 -0.03377 0.15898 0.14253 50 6 H 1S -0.00859 -0.01971 -0.00991 -0.00501 0.21512 51 2S -0.02133 -0.03375 -0.00501 -0.00014 0.15896 52 7 H 1S -0.04284 -0.07927 0.00315 0.01186 0.00315 53 2S -0.08781 -0.11046 0.00885 0.02651 0.00883 54 8 O 1S 0.01123 0.00725 -0.00279 -0.00197 0.01283 55 2S -0.02517 -0.01490 0.00880 0.00720 -0.02691 56 2PX 0.00187 0.02334 -0.02793 -0.05718 0.01031 57 2PY -0.01428 -0.03431 0.02038 0.04583 0.02050 58 2PZ -0.06400 -0.11732 -0.00861 0.00704 0.05196 59 3S -0.05212 -0.03214 0.01005 -0.00118 -0.06290 60 3PX 0.01064 0.03143 -0.02086 -0.04128 -0.00198 61 3PY -0.00656 -0.02006 0.01409 0.02974 0.01344 62 3PZ -0.05257 -0.08479 -0.00674 0.00664 0.04012 63 4XX 0.00087 -0.00049 -0.00019 0.00011 0.00263 64 4YY 0.00015 -0.00211 0.00068 0.00223 0.00078 65 4ZZ 0.00490 0.00625 -0.00004 -0.00076 0.00410 66 4XY 0.00128 0.00065 0.00091 -0.00028 0.00297 67 4XZ 0.00491 0.00411 -0.00087 -0.00097 0.00342 68 4YZ 0.00201 -0.00132 0.00058 0.00074 0.00327 69 9 O 1S 0.01123 0.00725 0.01282 0.01379 -0.00279 70 2S -0.02517 -0.01490 -0.02690 -0.02820 0.00880 71 2PX 0.00186 0.02333 0.01029 0.00388 -0.02792 72 2PY 0.01431 0.03436 -0.02050 -0.02781 -0.02038 73 2PZ -0.06398 -0.11730 0.05198 0.09371 -0.00864 74 3S -0.05213 -0.03214 -0.06288 -0.05495 0.01004 75 3PX 0.01064 0.03142 -0.00199 -0.01335 -0.02085 76 3PY 0.00659 0.02010 -0.01344 -0.01585 -0.01409 77 3PZ -0.05255 -0.08478 0.04014 0.06767 -0.00676 78 4XX 0.00087 -0.00049 0.00263 0.00065 -0.00019 79 4YY 0.00015 -0.00212 0.00078 0.00208 0.00068 80 4ZZ 0.00490 0.00625 0.00410 0.00237 -0.00004 81 4XY -0.00129 -0.00065 -0.00297 -0.00282 -0.00091 82 4XZ 0.00491 0.00411 0.00342 0.00108 -0.00087 83 4YZ -0.00201 0.00132 -0.00327 -0.00477 -0.00058 84 10 C 1S 0.00050 0.00031 -0.00109 -0.00149 -0.00026 85 2S 0.00107 0.00287 0.00302 0.00770 -0.00090 86 2PX -0.00438 0.01397 -0.02317 -0.03344 0.01476 87 2PY 0.00074 0.00267 0.00385 0.00296 -0.00168 88 2PZ 0.00112 -0.00044 0.00498 -0.00293 -0.00641 89 3S -0.00792 -0.01360 0.00798 0.00758 0.00978 90 3PX -0.00603 0.00449 -0.01782 -0.02039 0.01278 91 3PY 0.00033 0.00106 0.01075 0.01381 -0.00787 92 3PZ 0.00600 0.00649 0.00166 0.00011 -0.00834 93 4XX 0.00017 0.00001 0.00048 0.00043 -0.00030 94 4YY 0.00029 0.00042 0.00024 0.00047 -0.00033 95 4ZZ 0.00050 0.00117 -0.00076 -0.00211 0.00053 96 4XY 0.00017 -0.00023 -0.00114 -0.00285 0.00141 97 4XZ -0.00019 -0.00015 0.00097 0.00166 -0.00031 98 4YZ 0.00001 0.00039 0.00011 -0.00013 -0.00024 99 11 C 1S 0.00050 0.00031 -0.00026 -0.00046 -0.00109 100 2S 0.00106 0.00287 -0.00090 -0.00317 0.00302 101 2PX -0.00437 0.01398 0.01477 0.04094 -0.02315 102 2PY -0.00073 -0.00267 0.00167 0.01068 -0.00383 103 2PZ 0.00111 -0.00044 -0.00642 -0.01043 0.00499 104 3S -0.00791 -0.01358 0.00977 0.01500 0.00794 105 3PX -0.00602 0.00450 0.01278 0.03175 -0.01781 106 3PY -0.00032 -0.00105 0.00786 0.01638 -0.01074 107 3PZ 0.00599 0.00647 -0.00834 -0.01832 0.00168 108 4XX 0.00017 0.00001 -0.00030 -0.00041 0.00048 109 4YY 0.00029 0.00042 -0.00033 -0.00052 0.00024 110 4ZZ 0.00050 0.00117 0.00053 0.00087 -0.00076 111 4XY -0.00017 0.00023 -0.00141 -0.00233 0.00114 112 4XZ -0.00019 -0.00015 -0.00031 -0.00077 0.00097 113 4YZ -0.00001 -0.00039 0.00024 -0.00015 -0.00011 114 12 C 1S -0.00090 -0.00194 -0.00232 -0.00405 0.00589 115 2S 0.00132 0.00386 0.00538 0.00722 -0.01361 116 2PX 0.00533 0.01250 0.01954 0.03567 -0.02038 117 2PY 0.00104 0.00334 0.00855 0.01618 -0.00124 118 2PZ -0.00240 -0.00852 -0.01188 -0.03080 0.02039 119 3S 0.01209 0.02084 0.00795 0.00730 -0.02746 120 3PX 0.00159 0.00653 0.02139 0.03646 -0.02253 121 3PY 0.00876 0.01474 -0.00249 -0.00297 -0.01068 122 3PZ -0.00403 -0.00779 -0.01045 -0.02163 0.00693 123 4XX -0.00031 -0.00056 0.00033 0.00129 0.00073 124 4YY -0.00002 -0.00005 -0.00020 -0.00042 -0.00118 125 4ZZ 0.00003 -0.00026 -0.00034 -0.00109 0.00145 126 4XY -0.00004 0.00022 -0.00021 -0.00013 -0.00043 127 4XZ -0.00001 0.00094 0.00086 0.00197 -0.00289 128 4YZ -0.00002 -0.00021 0.00012 0.00006 0.00033 129 13 C 1S 0.00011 -0.00052 -0.00055 -0.00210 0.00421 130 2S 0.00010 0.00167 0.00177 0.00548 -0.00921 131 2PX -0.00003 0.00244 0.00018 0.00031 -0.01301 132 2PY -0.00019 -0.00261 -0.00125 -0.00297 0.00258 133 2PZ -0.00255 -0.00161 0.00333 0.01128 0.00493 134 3S -0.00594 -0.00472 0.00835 0.02173 -0.02192 135 3PX -0.00051 0.00074 -0.00247 -0.00375 -0.00374 136 3PY 0.00054 -0.00161 -0.00017 -0.00075 0.00555 137 3PZ -0.00587 -0.00809 0.00378 0.00921 0.01038 138 4XX 0.00010 0.00038 0.00117 0.00199 -0.00003 139 4YY -0.00005 -0.00008 -0.00054 -0.00065 0.00008 140 4ZZ -0.00019 -0.00058 -0.00040 -0.00129 0.00030 141 4XY -0.00003 -0.00004 -0.00033 0.00003 0.00049 142 4XZ 0.00000 0.00012 0.00018 0.00048 -0.00093 143 4YZ 0.00018 0.00031 0.00017 -0.00043 -0.00025 144 14 C 1S 0.00011 -0.00052 0.00421 0.00015 -0.00055 145 2S 0.00010 0.00167 -0.00921 -0.00447 0.00176 146 2PX -0.00004 0.00244 -0.01301 0.00105 0.00018 147 2PY 0.00019 0.00261 -0.00258 0.00322 0.00125 148 2PZ -0.00255 -0.00161 0.00493 -0.01333 0.00333 149 3S -0.00596 -0.00474 -0.02192 -0.01600 0.00836 150 3PX -0.00052 0.00072 -0.00374 0.00226 -0.00246 151 3PY -0.00054 0.00161 -0.00556 0.00098 0.00016 152 3PZ -0.00588 -0.00810 0.01039 0.00217 0.00378 153 4XX 0.00010 0.00038 -0.00003 -0.00259 0.00117 154 4YY -0.00005 -0.00008 0.00008 0.00051 -0.00054 155 4ZZ -0.00019 -0.00058 0.00030 0.00254 -0.00040 156 4XY 0.00003 0.00004 -0.00049 0.00004 0.00033 157 4XZ 0.00000 0.00012 -0.00093 -0.00077 0.00018 158 4YZ -0.00018 -0.00031 0.00025 -0.00041 -0.00017 159 15 C 1S -0.00090 -0.00194 0.00590 0.00656 -0.00232 160 2S 0.00132 0.00386 -0.01362 -0.01227 0.00538 161 2PX 0.00532 0.01249 -0.02038 -0.04794 0.01952 162 2PY -0.00104 -0.00334 0.00124 0.01065 -0.00855 163 2PZ -0.00240 -0.00852 0.02040 0.04127 -0.01187 164 3S 0.01211 0.02087 -0.02751 -0.03280 0.00795 165 3PX 0.00158 0.00651 -0.02254 -0.04294 0.02138 166 3PY -0.00877 -0.01476 0.01070 0.01628 0.00249 167 3PZ -0.00403 -0.00779 0.00693 0.02357 -0.01045 168 4XX -0.00031 -0.00056 0.00073 -0.00068 0.00033 169 4YY -0.00002 -0.00005 -0.00119 -0.00045 -0.00020 170 4ZZ 0.00003 -0.00026 0.00145 0.00205 -0.00034 171 4XY 0.00004 -0.00022 0.00043 0.00066 0.00021 172 4XZ -0.00001 0.00094 -0.00289 -0.00206 0.00086 173 4YZ 0.00002 0.00021 -0.00033 -0.00100 -0.00012 174 16 H 1S 0.00013 0.00523 -0.00203 -0.00887 0.00125 175 2S 0.00040 0.00336 -0.00329 -0.01223 0.00342 176 17 H 1S 0.00013 0.00523 0.00126 0.00406 -0.00203 177 2S 0.00040 0.00337 0.00342 0.00957 -0.00329 178 18 H 1S 0.00047 0.00051 -0.00200 -0.00474 -0.00755 179 2S 0.00154 0.00165 -0.00899 -0.01453 -0.00512 180 19 H 1S 0.00037 0.00003 -0.00222 -0.00825 -0.00266 181 2S -0.00304 -0.00685 -0.00346 -0.01427 0.01259 182 20 H 1S 0.00038 0.00003 -0.00266 0.01601 -0.00222 183 2S -0.00304 -0.00685 0.01259 0.03128 -0.00346 184 21 H 1S 0.00047 0.00051 -0.00756 -0.00285 -0.00200 185 2S 0.00154 0.00165 -0.00513 0.00157 -0.00900 186 22 H 1S 0.00041 0.00114 0.00330 -0.00996 0.00274 187 2S 0.00366 0.00551 0.00436 -0.01571 0.00043 188 23 H 1S 0.00042 0.00114 0.00274 0.00831 0.00330 189 2S 0.00366 0.00552 0.00043 0.00475 0.00436 51 52 53 54 55 51 2S 0.14250 52 7 H 1S 0.01184 0.22403 53 2S 0.02648 0.19016 0.21154 54 8 O 1S 0.01380 0.00801 0.00101 2.07561 55 2S -0.02821 -0.02062 -0.00592 -0.17779 0.50274 56 2PX 0.00393 -0.06404 -0.12383 -0.00637 0.01604 57 2PY 0.02781 -0.01288 -0.03430 0.03935 -0.07421 58 2PZ 0.09365 0.05214 0.13122 -0.01471 0.02192 59 3S -0.05499 -0.03254 0.00351 -0.24632 0.59436 60 3PX -0.01332 -0.05656 -0.09828 -0.00456 0.01076 61 3PY 0.01585 -0.00787 -0.02125 0.02577 -0.04953 62 3PZ 0.06762 0.04854 0.10792 -0.01065 0.01631 63 4XX 0.00065 0.00536 0.00406 -0.01619 -0.00080 64 4YY 0.00208 -0.00056 -0.00325 -0.01262 -0.00842 65 4ZZ 0.00237 -0.00300 -0.00389 -0.01277 -0.00780 66 4XY 0.00282 0.00115 -0.00318 -0.00166 0.00377 67 4XZ 0.00108 -0.00170 -0.00187 -0.00340 0.00727 68 4YZ 0.00476 -0.00048 0.00198 -0.00109 0.00217 69 9 O 1S -0.00197 0.00801 0.00100 0.00077 -0.00160 70 2S 0.00720 -0.02061 -0.00591 -0.00160 0.00453 71 2PX -0.05716 -0.06403 -0.12382 -0.00910 0.01812 72 2PY -0.04585 0.01287 0.03426 -0.01111 0.02882 73 2PZ 0.00699 0.05214 0.13124 -0.00310 0.00331 74 3S -0.00119 -0.03252 0.00353 -0.01102 0.02309 75 3PX -0.04127 -0.05656 -0.09827 -0.01177 0.02561 76 3PY -0.02975 0.00786 0.02122 -0.00498 0.01320 77 3PZ 0.00660 0.04854 0.10793 -0.00397 0.00694 78 4XX 0.00011 0.00535 0.00406 0.00000 0.00009 79 4YY 0.00223 -0.00056 -0.00324 0.00031 -0.00108 80 4ZZ -0.00076 -0.00300 -0.00389 -0.00004 0.00050 81 4XY 0.00028 -0.00115 0.00318 0.00099 -0.00234 82 4XZ -0.00097 -0.00170 -0.00187 0.00039 -0.00093 83 4YZ -0.00074 0.00049 -0.00198 0.00056 -0.00137 84 10 C 1S -0.00046 -0.00043 -0.00064 0.00017 0.00030 85 2S -0.00318 -0.00223 -0.00290 -0.00032 -0.00040 86 2PX 0.04093 0.00289 0.02270 -0.00064 0.00314 87 2PY -0.01071 -0.00129 -0.00476 -0.00007 -0.00067 88 2PZ -0.01041 -0.00121 -0.01122 0.00055 -0.00034 89 3S 0.01502 0.00698 0.01047 -0.00149 0.00640 90 3PX 0.03174 0.00701 0.02742 -0.00036 0.00155 91 3PY -0.01641 -0.00194 -0.00601 -0.00011 -0.00105 92 3PZ -0.01833 -0.00765 -0.02105 0.00205 -0.00568 93 4XX -0.00041 0.00009 0.00026 0.00009 -0.00030 94 4YY -0.00052 -0.00041 -0.00060 0.00005 -0.00012 95 4ZZ 0.00087 -0.00097 -0.00196 -0.00009 0.00025 96 4XY 0.00232 -0.00025 -0.00113 -0.00039 0.00091 97 4XZ -0.00077 0.00031 0.00089 -0.00001 -0.00006 98 4YZ 0.00015 -0.00007 0.00011 0.00016 -0.00020 99 11 C 1S -0.00149 -0.00043 -0.00064 -0.00016 0.00099 100 2S 0.00769 -0.00223 -0.00289 0.00196 -0.00334 101 2PX -0.03342 0.00289 0.02268 0.00627 -0.01489 102 2PY -0.00293 0.00129 0.00475 -0.00032 0.00050 103 2PZ -0.00291 -0.00121 -0.01121 -0.00258 0.00318 104 3S 0.00753 0.00697 0.01044 0.00144 -0.00728 105 3PX -0.02038 0.00701 0.02740 0.00170 -0.00500 106 3PY -0.01380 0.00193 0.00598 -0.00117 0.00105 107 3PZ 0.00015 -0.00764 -0.02101 -0.00120 0.00430 108 4XX 0.00043 0.00009 0.00026 0.00003 0.00029 109 4YY 0.00047 -0.00041 -0.00060 0.00028 -0.00039 110 4ZZ -0.00211 -0.00097 -0.00196 0.00067 -0.00127 111 4XY 0.00285 0.00025 0.00113 -0.00019 0.00052 112 4XZ 0.00166 0.00031 0.00089 -0.00018 0.00032 113 4YZ 0.00013 0.00007 -0.00011 0.00005 0.00006 114 12 C 1S 0.00655 0.00153 0.00193 -0.00086 0.00267 115 2S -0.01225 -0.00249 -0.00161 0.00337 -0.00668 116 2PX -0.04792 -0.01279 -0.02778 0.01006 -0.02194 117 2PY -0.01065 -0.00197 -0.00338 0.00119 -0.00203 118 2PZ 0.04124 0.00486 0.00985 -0.00238 0.00741 119 3S -0.03272 -0.01618 -0.02881 0.00143 0.00392 120 3PX -0.04294 -0.00531 -0.01289 0.00263 -0.00682 121 3PY -0.01624 -0.01052 -0.01945 -0.00207 0.00694 122 3PZ 0.02356 0.00920 0.01837 -0.00641 0.01293 123 4XX -0.00068 0.00061 0.00067 0.00006 -0.00008 124 4YY -0.00045 -0.00012 0.00015 0.00031 -0.00072 125 4ZZ 0.00205 -0.00010 -0.00040 0.00003 -0.00014 126 4XY -0.00066 -0.00014 -0.00043 0.00009 -0.00028 127 4XZ -0.00206 0.00018 0.00174 0.00002 -0.00003 128 4YZ 0.00099 0.00016 0.00048 -0.00011 0.00026 129 13 C 1S 0.00015 -0.00114 -0.00344 0.00044 -0.00137 130 2S -0.00447 0.00218 0.00717 -0.00157 0.00300 131 2PX 0.00106 0.00313 0.01061 -0.00371 0.00679 132 2PY -0.00321 0.00017 -0.00033 0.00109 -0.00234 133 2PZ -0.01333 0.00208 0.00671 0.00111 -0.00124 134 3S -0.01602 0.01395 0.03202 -0.00155 -0.00301 135 3PX 0.00226 0.00033 0.00212 -0.00042 -0.00192 136 3PY -0.00099 -0.00268 -0.00670 0.00367 -0.00816 137 3PZ 0.00216 0.00683 0.01306 -0.00071 0.00096 138 4XX -0.00259 -0.00083 -0.00196 0.00051 -0.00101 139 4YY 0.00051 0.00030 0.00080 -0.00008 0.00029 140 4ZZ 0.00254 0.00070 0.00139 -0.00048 0.00113 141 4XY -0.00004 0.00000 -0.00004 0.00014 -0.00024 142 4XZ -0.00077 0.00014 0.00051 -0.00004 -0.00002 143 4YZ 0.00041 -0.00026 -0.00047 0.00009 -0.00023 144 14 C 1S -0.00210 -0.00115 -0.00345 0.00015 -0.00021 145 2S 0.00548 0.00218 0.00717 0.00042 -0.00070 146 2PX 0.00032 0.00313 0.01062 0.00037 -0.00066 147 2PY 0.00297 -0.00017 0.00033 0.00041 -0.00025 148 2PZ 0.01127 0.00208 0.00672 -0.00059 0.00108 149 3S 0.02175 0.01397 0.03208 -0.00489 0.01225 150 3PX -0.00374 0.00034 0.00215 -0.00124 0.00373 151 3PY 0.00075 0.00268 0.00669 0.00169 -0.00436 152 3PZ 0.00922 0.00685 0.01309 -0.00039 0.00091 153 4XX 0.00199 -0.00083 -0.00196 -0.00012 0.00034 154 4YY -0.00065 0.00030 0.00080 0.00003 -0.00012 155 4ZZ -0.00129 0.00070 0.00139 0.00011 -0.00034 156 4XY -0.00003 0.00000 0.00004 0.00017 -0.00034 157 4XZ 0.00048 0.00015 0.00051 -0.00006 0.00013 158 4YZ 0.00043 0.00026 0.00047 -0.00003 -0.00002 159 15 C 1S -0.00405 0.00153 0.00193 0.00002 -0.00038 160 2S 0.00722 -0.00249 -0.00161 -0.00145 0.00284 161 2PX 0.03564 -0.01279 -0.02778 -0.00290 0.00860 162 2PY -0.01618 0.00198 0.00339 0.00133 -0.00305 163 2PZ -0.03079 0.00486 0.00984 0.00101 -0.00526 164 3S 0.00730 -0.01621 -0.02886 0.00457 -0.01157 165 3PX 0.03644 -0.00529 -0.01285 -0.00208 0.00613 166 3PY 0.00298 0.01054 0.01948 -0.00260 0.00614 167 3PZ -0.02162 0.00921 0.01837 0.00092 -0.00468 168 4XX 0.00129 0.00061 0.00067 -0.00012 0.00034 169 4YY -0.00042 -0.00012 0.00015 -0.00012 0.00020 170 4ZZ -0.00109 -0.00010 -0.00040 -0.00010 0.00019 171 4XY 0.00013 0.00014 0.00043 -0.00009 0.00022 172 4XZ 0.00197 0.00018 0.00175 -0.00001 -0.00001 173 4YZ -0.00006 -0.00016 -0.00049 0.00003 0.00002 174 16 H 1S 0.00406 -0.00125 -0.00257 -0.00024 0.00104 175 2S 0.00957 0.00030 0.00182 -0.00051 0.00232 176 17 H 1S -0.00887 -0.00125 -0.00257 0.00130 -0.00406 177 2S -0.01224 0.00029 0.00180 -0.00056 -0.00094 178 18 H 1S -0.00283 -0.00109 -0.00069 0.00124 -0.00260 179 2S 0.00158 -0.00100 -0.00060 -0.00308 0.00677 180 19 H 1S 0.01601 0.00165 0.00327 -0.00258 0.00478 181 2S 0.03128 0.00413 0.00566 -0.00236 0.00441 182 20 H 1S -0.00825 0.00165 0.00326 0.00093 -0.00183 183 2S -0.01426 0.00413 0.00565 0.00141 -0.00309 184 21 H 1S -0.00474 -0.00109 -0.00069 0.00034 -0.00088 185 2S -0.01453 -0.00100 -0.00061 0.00124 -0.00302 186 22 H 1S 0.00830 -0.00322 -0.00781 -0.00084 0.00221 187 2S 0.00474 -0.01109 -0.02543 -0.00167 0.00459 188 23 H 1S -0.00996 -0.00322 -0.00781 0.00282 -0.00546 189 2S -0.01571 -0.01109 -0.02543 0.00487 -0.01001 56 57 58 59 60 56 2PX 0.61893 57 2PY -0.05180 0.66751 58 2PZ -0.12922 -0.00029 0.74390 59 3S 0.01673 -0.21227 0.11198 0.76058 60 3PX 0.37210 -0.06145 -0.14989 0.01073 0.23556 61 3PY -0.05980 0.42594 -0.00059 -0.13522 -0.05349 62 3PZ -0.13511 -0.00848 0.49385 0.07645 -0.12929 63 4XX -0.00625 -0.00495 0.00255 -0.00067 -0.00335 64 4YY -0.00035 0.04102 0.00095 -0.01783 -0.00225 65 4ZZ 0.00492 -0.00627 -0.01858 -0.01079 0.00471 66 4XY 0.02715 -0.00461 -0.00501 0.00352 0.01606 67 4XZ -0.00842 0.00122 -0.00375 0.00701 -0.00438 68 4YZ -0.00342 -0.00831 0.02954 0.00676 -0.00422 69 9 O 1S -0.00910 0.01112 -0.00310 -0.01102 -0.01177 70 2S 0.01811 -0.02882 0.00331 0.02309 0.02561 71 2PX 0.00970 0.00654 -0.01634 0.07517 0.02096 72 2PY -0.00656 0.13503 0.00428 0.06161 -0.00495 73 2PZ -0.01634 -0.00425 -0.01309 0.01894 -0.01553 74 3S 0.07517 -0.06163 0.01891 0.06984 0.06312 75 3PX 0.02095 0.00493 -0.01553 0.06312 0.02446 76 3PY -0.01230 0.10394 0.00626 0.03225 -0.00923 77 3PZ -0.00999 -0.00408 -0.01047 0.01410 -0.01258 78 4XX -0.00255 -0.00359 -0.00261 0.00030 -0.00108 79 4YY 0.00115 0.00255 -0.00063 -0.00505 0.00019 80 4ZZ -0.00203 -0.00080 -0.00135 0.00033 -0.00127 81 4XY -0.00158 -0.00246 0.00155 -0.00364 -0.00127 82 4XZ 0.00036 -0.00261 -0.00268 -0.00163 0.00074 83 4YZ 0.00055 -0.00314 0.00083 -0.00165 0.00027 84 10 C 1S 0.00062 0.00034 -0.00117 -0.00277 0.00096 85 2S 0.00050 -0.00148 0.00070 0.00563 -0.00147 86 2PX -0.02010 -0.00168 0.02976 -0.00738 -0.01785 87 2PY 0.00058 0.00222 -0.00333 0.00387 0.00061 88 2PZ 0.01190 -0.00108 -0.01575 -0.00662 0.01389 89 3S -0.00855 0.00835 -0.01133 0.00586 -0.00559 90 3PX -0.02172 -0.00127 0.03546 -0.00153 -0.02053 91 3PY 0.00219 0.00103 0.00039 0.00014 0.00227 92 3PZ 0.01805 -0.00502 -0.01217 -0.00464 0.01530 93 4XX -0.00010 -0.00007 -0.00015 -0.00071 0.00000 94 4YY 0.00069 -0.00036 -0.00069 -0.00057 0.00055 95 4ZZ 0.00045 0.00042 -0.00152 0.00027 0.00055 96 4XY -0.00128 0.00035 0.00076 0.00184 -0.00063 97 4XZ -0.00034 -0.00013 0.00058 -0.00001 -0.00044 98 4YZ 0.00087 -0.00017 -0.00064 -0.00139 0.00081 99 11 C 1S -0.00075 0.00049 -0.00063 -0.00252 0.00044 100 2S 0.01199 -0.00001 -0.01547 -0.00866 0.00849 101 2PX 0.02455 -0.00755 -0.01403 -0.03771 0.01225 102 2PY -0.00147 -0.00365 0.00533 0.00003 -0.00192 103 2PZ -0.00915 0.00454 -0.00170 0.02599 -0.00781 104 3S -0.02295 0.00488 0.05104 -0.00296 -0.01866 105 3PX 0.00605 -0.01112 0.00747 -0.01929 -0.00007 106 3PY -0.00430 -0.00433 0.01532 0.00177 -0.00417 107 3PZ 0.01171 0.00845 -0.03935 0.00850 0.01151 108 4XX -0.00189 0.00082 0.00109 0.00055 -0.00131 109 4YY 0.00082 0.00040 -0.00148 -0.00028 0.00044 110 4ZZ 0.00346 0.00045 -0.00451 -0.00241 0.00271 111 4XY -0.00193 0.00018 0.00238 0.00047 -0.00153 112 4XZ -0.00084 -0.00034 0.00090 0.00121 -0.00093 113 4YZ 0.00022 -0.00009 0.00001 -0.00080 0.00048 114 12 C 1S -0.00888 -0.00038 0.00866 0.00060 -0.00484 115 2S 0.01755 -0.00093 -0.01316 -0.01743 0.01408 116 2PX 0.06628 -0.00083 -0.06212 -0.05586 0.05226 117 2PY 0.01290 -0.00423 -0.01558 -0.00873 0.01128 118 2PZ -0.02472 0.00145 0.02922 0.00521 -0.01698 119 3S 0.04863 0.02110 -0.09205 -0.02037 0.04101 120 3PX 0.04552 -0.01177 -0.03829 -0.02383 0.03457 121 3PY 0.02803 -0.00716 -0.05299 0.00111 0.02401 122 3PZ -0.03115 -0.01289 0.04298 0.02505 -0.02364 123 4XX -0.00327 -0.00016 0.00250 -0.00019 -0.00191 124 4YY 0.00077 0.00000 0.00015 -0.00078 0.00033 125 4ZZ -0.00034 0.00011 0.00078 0.00104 -0.00043 126 4XY 0.00102 0.00006 -0.00019 -0.00071 0.00084 127 4XZ 0.00068 -0.00041 -0.00165 -0.00046 0.00008 128 4YZ -0.00025 -0.00032 0.00033 -0.00033 -0.00012 129 13 C 1S 0.00296 0.00165 0.00003 -0.00055 0.00206 130 2S -0.01008 0.00188 -0.00151 0.01055 -0.00959 131 2PX -0.01532 -0.00018 0.00340 0.02855 -0.01531 132 2PY 0.00092 0.00206 0.00211 -0.00687 -0.00032 133 2PZ 0.00049 -0.00204 0.00840 -0.01185 0.00167 134 3S -0.01340 -0.03548 0.03272 0.01108 -0.01573 135 3PX 0.00449 -0.01303 0.00612 0.01173 -0.00003 136 3PY 0.01167 0.00111 -0.00410 -0.01351 0.00815 137 3PZ -0.01570 -0.00290 0.03340 -0.00008 -0.01212 138 4XX 0.00386 0.00036 -0.00241 -0.00311 0.00320 139 4YY -0.00161 0.00047 0.00108 0.00022 -0.00123 140 4ZZ -0.00363 0.00057 0.00235 0.00269 -0.00273 141 4XY 0.00018 -0.00002 0.00008 -0.00112 0.00027 142 4XZ -0.00019 -0.00045 0.00013 0.00008 -0.00015 143 4YZ 0.00050 0.00027 -0.00117 -0.00005 0.00031 144 14 C 1S 0.00394 -0.00083 -0.00361 -0.00062 0.00366 145 2S -0.00729 -0.00074 0.00760 -0.00499 -0.00588 146 2PX -0.00858 0.00008 0.00808 -0.00697 -0.00780 147 2PY 0.00459 -0.00242 -0.00167 -0.00506 0.00547 148 2PZ -0.00521 0.00214 0.00526 0.00339 -0.00518 149 3S -0.03594 0.01184 0.03079 0.01358 -0.02876 150 3PX -0.00296 0.00707 -0.00083 0.00143 -0.00213 151 3PY 0.00522 -0.00815 0.00402 -0.00752 0.00357 152 3PZ -0.00688 0.00425 0.00185 0.00147 -0.00617 153 4XX 0.00105 0.00003 -0.00118 0.00070 0.00108 154 4YY -0.00047 -0.00019 0.00025 -0.00016 -0.00051 155 4ZZ -0.00047 -0.00049 0.00073 -0.00058 -0.00048 156 4XY 0.00025 -0.00005 0.00016 -0.00126 0.00023 157 4XZ -0.00064 0.00020 0.00038 0.00016 -0.00058 158 4YZ -0.00013 -0.00009 0.00034 0.00041 -0.00025 159 15 C 1S 0.00122 -0.00049 -0.00102 0.00101 0.00035 160 2S -0.00718 0.00170 0.00621 0.00704 -0.00721 161 2PX -0.00222 0.00767 -0.00801 0.01486 0.00157 162 2PY 0.00519 -0.00657 0.00390 -0.00944 0.00442 163 2PZ 0.00201 -0.00397 0.00418 0.00562 -0.00312 164 3S 0.01284 -0.00841 -0.00226 -0.00786 0.00783 165 3PX -0.00675 0.00804 0.00041 0.01127 -0.00338 166 3PY -0.01519 -0.00077 0.01154 0.00441 -0.01145 167 3PZ 0.00522 -0.00886 0.00889 0.00204 -0.00045 168 4XX -0.00028 0.00028 -0.00064 -0.00003 0.00008 169 4YY -0.00017 -0.00052 0.00105 0.00004 -0.00017 170 4ZZ 0.00013 0.00023 -0.00054 0.00037 0.00021 171 4XY -0.00113 0.00053 0.00061 0.00019 -0.00088 172 4XZ -0.00181 -0.00036 0.00292 -0.00034 -0.00171 173 4YZ 0.00051 -0.00004 -0.00067 -0.00034 0.00056 174 16 H 1S 0.00036 -0.00029 -0.00077 -0.00178 0.00173 175 2S -0.00181 0.00247 -0.00435 -0.00258 0.00069 176 17 H 1S 0.00786 0.00130 -0.01334 0.00049 0.00364 177 2S -0.00136 -0.00568 0.00823 0.00858 -0.00376 178 18 H 1S 0.00526 0.00239 -0.00185 -0.00516 0.00310 179 2S 0.00001 -0.01303 0.00162 0.01141 -0.00017 180 19 H 1S -0.01275 0.00189 0.00315 0.01924 -0.01151 181 2S -0.02355 0.00791 0.02459 0.01851 -0.01923 182 20 H 1S -0.00017 -0.00170 0.00091 -0.00730 0.00048 183 2S 0.00322 -0.00048 -0.00476 -0.00845 0.00270 184 21 H 1S 0.00065 -0.00349 0.00570 -0.00296 0.00010 185 2S 0.00816 -0.00103 -0.00003 -0.00581 0.00565 186 22 H 1S 0.00346 0.00090 -0.00468 0.00625 0.00396 187 2S 0.01451 0.00448 -0.02098 0.01139 0.01388 188 23 H 1S 0.01672 -0.00082 -0.00972 -0.02004 0.01460 189 2S 0.04162 -0.00278 -0.02839 -0.02790 0.03392 61 62 63 64 65 61 3PY 0.27448 62 3PZ -0.00440 0.33563 63 4XX -0.00252 0.00186 0.00074 64 4YY 0.02579 -0.00022 -0.00028 0.00293 65 4ZZ -0.00415 -0.01186 0.00002 -0.00029 0.00115 66 4XY -0.00408 -0.00536 -0.00009 -0.00013 0.00025 67 4XZ 0.00132 -0.00179 0.00011 -0.00005 0.00011 68 4YZ -0.00516 0.01899 0.00027 -0.00043 -0.00061 69 9 O 1S 0.00498 -0.00397 0.00000 0.00031 -0.00004 70 2S -0.01321 0.00694 0.00009 -0.00108 0.00051 71 2PX 0.01227 -0.00998 -0.00255 0.00115 -0.00203 72 2PY 0.10394 0.00410 0.00359 -0.00255 0.00080 73 2PZ -0.00623 -0.01048 -0.00261 -0.00063 -0.00135 74 3S -0.03226 0.01408 0.00030 -0.00505 0.00033 75 3PX 0.00921 -0.01257 -0.00108 0.00019 -0.00127 76 3PY 0.07743 0.00648 0.00177 -0.00042 0.00037 77 3PZ -0.00646 -0.00570 -0.00182 -0.00089 -0.00048 78 4XX -0.00177 -0.00182 0.00036 -0.00033 0.00001 79 4YY 0.00042 -0.00089 -0.00033 0.00088 -0.00023 80 4ZZ -0.00037 -0.00048 0.00001 -0.00023 0.00030 81 4XY -0.00200 0.00105 -0.00004 -0.00016 0.00004 82 4XZ -0.00161 -0.00199 0.00003 -0.00012 0.00017 83 4YZ -0.00232 0.00130 -0.00004 -0.00005 0.00001 84 10 C 1S -0.00088 -0.00123 0.00038 0.00014 0.00034 85 2S 0.00020 0.00051 -0.00036 -0.00032 -0.00016 86 2PX -0.00991 0.03373 -0.00242 -0.00037 0.00314 87 2PY 0.00307 -0.00487 0.00028 -0.00024 -0.00064 88 2PZ 0.00115 -0.01601 0.00143 0.00065 -0.00098 89 3S 0.00722 -0.00619 -0.00044 0.00061 -0.00002 90 3PX -0.00687 0.03492 -0.00213 -0.00047 0.00210 91 3PY 0.00143 -0.00290 0.00082 -0.00010 -0.00084 92 3PZ -0.00110 -0.01451 0.00124 0.00001 -0.00107 93 4XX -0.00011 -0.00016 0.00003 0.00001 -0.00001 94 4YY -0.00039 -0.00043 0.00000 0.00000 0.00005 95 4ZZ 0.00036 -0.00104 -0.00003 0.00003 0.00005 96 4XY 0.00066 0.00052 -0.00005 0.00008 -0.00003 97 4XZ -0.00009 0.00047 -0.00001 -0.00003 -0.00001 98 4YZ -0.00040 -0.00035 0.00004 0.00002 0.00007 99 11 C 1S -0.00029 -0.00024 0.00010 -0.00004 -0.00010 100 2S -0.00156 -0.00917 -0.00042 0.00018 0.00126 101 2PX -0.01624 -0.00682 0.00075 -0.00183 0.00154 102 2PY -0.00301 0.00427 0.00008 -0.00015 -0.00018 103 2PZ 0.01027 -0.00548 -0.00040 -0.00016 -0.00168 104 3S 0.00432 0.03325 0.00091 0.00034 -0.00145 105 3PX -0.01576 0.00945 0.00020 -0.00150 0.00106 106 3PY -0.00374 0.01006 0.00041 -0.00035 -0.00060 107 3PZ 0.00897 -0.02899 -0.00044 0.00067 0.00020 108 4XX 0.00067 0.00086 -0.00003 0.00004 -0.00004 109 4YY 0.00032 -0.00085 -0.00010 0.00003 0.00006 110 4ZZ 0.00014 -0.00364 0.00012 0.00001 0.00005 111 4XY -0.00013 0.00237 -0.00017 0.00003 0.00013 112 4XZ -0.00014 0.00098 -0.00017 -0.00002 0.00009 113 4YZ -0.00010 -0.00001 0.00007 0.00007 -0.00001 114 12 C 1S 0.00011 0.00749 -0.00003 0.00025 0.00030 115 2S -0.00344 -0.00983 0.00044 0.00059 0.00092 116 2PX -0.00648 -0.05300 0.00442 -0.00045 -0.00040 117 2PY -0.00474 -0.01507 0.00134 -0.00067 0.00036 118 2PZ 0.00071 0.02889 -0.00168 0.00094 0.00115 119 3S 0.00962 -0.06525 0.00032 0.00178 0.00200 120 3PX -0.01155 -0.03396 0.00300 -0.00115 -0.00059 121 3PY -0.00611 -0.03852 0.00034 -0.00060 0.00102 122 3PZ -0.00744 0.03639 -0.00159 -0.00051 0.00014 123 4XX 0.00012 0.00158 0.00023 -0.00007 -0.00017 124 4YY -0.00010 0.00028 -0.00008 0.00004 0.00001 125 4ZZ 0.00035 0.00031 -0.00007 -0.00002 -0.00003 126 4XY -0.00010 -0.00031 0.00008 -0.00001 -0.00003 127 4XZ -0.00086 -0.00070 -0.00016 -0.00008 0.00015 128 4YZ -0.00035 0.00054 -0.00002 0.00002 0.00008 129 13 C 1S 0.00172 -0.00059 0.00012 -0.00010 -0.00034 130 2S 0.00106 -0.00080 -0.00090 -0.00042 -0.00011 131 2PX 0.00127 0.00060 -0.00191 -0.00058 -0.00008 132 2PY 0.00053 0.00217 0.00015 0.00020 -0.00015 133 2PZ -0.00237 0.00828 0.00081 0.00036 0.00070 134 3S -0.02544 0.02358 -0.00072 -0.00274 -0.00033 135 3PX -0.00761 0.00189 -0.00083 -0.00091 -0.00005 136 3PY 0.00039 -0.00477 0.00053 0.00032 -0.00009 137 3PZ -0.00170 0.02471 0.00058 -0.00001 -0.00031 138 4XX 0.00004 -0.00227 0.00032 0.00003 -0.00004 139 4YY 0.00027 0.00116 -0.00008 0.00004 0.00002 140 4ZZ 0.00060 0.00196 -0.00019 0.00003 -0.00001 141 4XY -0.00008 0.00018 0.00006 0.00001 0.00001 142 4XZ -0.00037 0.00011 -0.00002 -0.00002 0.00003 143 4YZ 0.00016 -0.00101 -0.00002 -0.00002 -0.00001 144 14 C 1S -0.00033 -0.00369 0.00027 0.00008 -0.00004 145 2S -0.00159 0.00832 -0.00037 0.00010 0.00042 146 2PX -0.00074 0.00907 -0.00026 0.00004 0.00041 147 2PY -0.00191 -0.00125 0.00051 0.00005 0.00037 148 2PZ 0.00124 0.00448 -0.00048 -0.00014 0.00005 149 3S 0.00688 0.03053 -0.00159 0.00021 0.00074 150 3PX 0.00480 0.00032 0.00004 0.00025 -0.00005 151 3PY -0.00664 0.00307 0.00025 -0.00046 0.00043 152 3PZ 0.00280 0.00231 -0.00035 0.00005 0.00006 153 4XX 0.00013 -0.00099 0.00000 0.00003 0.00003 154 4YY -0.00027 0.00025 -0.00003 -0.00003 0.00000 155 4ZZ -0.00030 0.00052 0.00005 -0.00003 -0.00004 156 4XY -0.00013 0.00030 0.00004 0.00002 0.00003 157 4XZ 0.00013 0.00046 -0.00004 -0.00001 0.00002 158 4YZ -0.00005 0.00017 -0.00003 -0.00003 -0.00004 159 15 C 1S -0.00002 -0.00184 0.00036 -0.00018 -0.00033 160 2S 0.00140 0.00707 -0.00081 -0.00013 0.00024 161 2PX 0.00582 -0.00302 -0.00128 0.00076 0.00126 162 2PY -0.00675 0.00182 0.00060 0.00003 -0.00029 163 2PZ -0.00123 -0.00071 0.00031 -0.00104 -0.00124 164 3S -0.00527 -0.00104 -0.00078 -0.00018 0.00069 165 3PX 0.00637 0.00408 -0.00131 0.00066 0.00124 166 3PY -0.00116 0.00957 0.00004 0.00002 -0.00035 167 3PZ -0.00584 0.00422 0.00027 -0.00119 -0.00071 168 4XX 0.00023 -0.00059 0.00006 0.00002 -0.00001 169 4YY -0.00054 0.00085 -0.00001 -0.00001 0.00000 170 4ZZ 0.00038 -0.00068 0.00007 0.00001 -0.00008 171 4XY 0.00043 0.00053 -0.00002 0.00003 -0.00001 172 4XZ -0.00067 0.00292 -0.00018 -0.00004 0.00017 173 4YZ -0.00006 -0.00055 0.00003 0.00002 -0.00001 174 16 H 1S -0.00055 -0.00012 0.00000 0.00012 0.00016 175 2S 0.00095 -0.00156 -0.00020 0.00029 0.00056 176 17 H 1S 0.00135 -0.01083 -0.00012 -0.00052 0.00005 177 2S -0.00261 0.00330 0.00019 -0.00103 -0.00066 178 18 H 1S 0.00103 0.00062 -0.00048 0.00063 0.00014 179 2S -0.00824 0.00428 -0.00078 -0.00041 0.00015 180 19 H 1S 0.00251 0.00139 -0.00134 -0.00040 -0.00038 181 2S 0.00759 0.01707 -0.00120 0.00027 -0.00064 182 20 H 1S -0.00153 0.00140 0.00042 0.00010 0.00013 183 2S -0.00016 -0.00447 0.00081 0.00013 -0.00029 184 21 H 1S -0.00390 0.00487 -0.00010 0.00003 0.00005 185 2S -0.00233 -0.00050 0.00025 -0.00003 -0.00007 186 22 H 1S 0.00109 -0.00449 -0.00013 0.00009 0.00004 187 2S 0.00490 -0.01877 0.00012 0.00034 -0.00022 188 23 H 1S -0.00185 -0.00719 0.00151 0.00015 0.00007 189 2S -0.00265 -0.02418 0.00237 0.00023 -0.00001 66 67 68 69 70 66 4XY 0.00154 67 4XZ -0.00035 0.00055 68 4YZ 0.00006 -0.00011 0.00156 69 9 O 1S -0.00099 0.00039 -0.00056 2.07561 70 2S 0.00234 -0.00093 0.00137 -0.17780 0.50274 71 2PX 0.00158 0.00036 -0.00055 -0.00637 0.01604 72 2PY -0.00246 0.00261 -0.00314 -0.03934 0.07420 73 2PZ -0.00155 -0.00268 -0.00083 -0.01473 0.02194 74 3S 0.00364 -0.00163 0.00165 -0.24635 0.59441 75 3PX 0.00127 0.00074 -0.00027 -0.00456 0.01075 76 3PY -0.00200 0.00161 -0.00232 -0.02576 0.04951 77 3PZ -0.00105 -0.00199 -0.00130 -0.01066 0.01633 78 4XX 0.00004 0.00003 0.00004 -0.01619 -0.00080 79 4YY 0.00016 -0.00012 0.00005 -0.01262 -0.00841 80 4ZZ -0.00004 0.00017 -0.00001 -0.01277 -0.00781 81 4XY -0.00043 -0.00001 -0.00006 0.00166 -0.00377 82 4XZ 0.00001 0.00010 0.00001 -0.00340 0.00727 83 4YZ -0.00006 -0.00001 -0.00017 0.00109 -0.00217 84 10 C 1S 0.00004 -0.00003 -0.00007 -0.00016 0.00099 85 2S -0.00003 0.00005 -0.00007 0.00196 -0.00334 86 2PX -0.00089 -0.00067 0.00048 0.00628 -0.01490 87 2PY 0.00007 0.00015 -0.00010 0.00032 -0.00049 88 2PZ 0.00058 0.00021 -0.00010 -0.00258 0.00318 89 3S -0.00006 0.00034 -0.00041 0.00144 -0.00728 90 3PX -0.00107 -0.00041 0.00051 0.00170 -0.00501 91 3PY 0.00008 -0.00016 0.00017 0.00117 -0.00105 92 3PZ 0.00071 0.00001 0.00003 -0.00120 0.00430 93 4XX -0.00001 0.00000 -0.00001 0.00003 0.00029 94 4YY 0.00002 -0.00001 -0.00004 0.00028 -0.00039 95 4ZZ 0.00004 0.00003 -0.00001 0.00067 -0.00127 96 4XY -0.00002 0.00012 0.00008 0.00019 -0.00052 97 4XZ -0.00001 0.00000 -0.00002 -0.00018 0.00032 98 4YZ 0.00004 -0.00004 -0.00002 -0.00005 -0.00006 99 11 C 1S 0.00000 0.00013 0.00002 0.00017 0.00030 100 2S 0.00055 -0.00040 -0.00061 -0.00032 -0.00040 101 2PX 0.00050 -0.00269 -0.00133 -0.00064 0.00314 102 2PY -0.00025 -0.00003 0.00015 0.00007 0.00067 103 2PZ -0.00059 0.00094 0.00008 0.00055 -0.00034 104 3S -0.00080 -0.00037 0.00217 -0.00149 0.00640 105 3PX -0.00012 -0.00182 -0.00051 -0.00036 0.00155 106 3PY -0.00034 -0.00029 0.00048 0.00011 0.00105 107 3PZ 0.00044 0.00077 -0.00128 0.00205 -0.00568 108 4XX -0.00009 0.00007 0.00002 0.00009 -0.00030 109 4YY 0.00003 0.00002 -0.00009 0.00005 -0.00012 110 4ZZ 0.00014 -0.00007 -0.00013 -0.00009 0.00025 111 4XY -0.00008 0.00003 0.00005 0.00039 -0.00091 112 4XZ -0.00003 0.00004 -0.00001 -0.00001 -0.00006 113 4YZ 0.00004 0.00001 0.00001 -0.00016 0.00020 114 12 C 1S -0.00038 0.00027 0.00036 0.00002 -0.00038 115 2S 0.00095 -0.00084 -0.00061 -0.00145 0.00283 116 2PX 0.00295 -0.00236 -0.00133 -0.00290 0.00860 117 2PY 0.00044 -0.00032 0.00013 -0.00133 0.00304 118 2PZ -0.00067 0.00077 0.00079 0.00101 -0.00526 119 3S 0.00204 -0.00052 -0.00375 0.00457 -0.01157 120 3PX 0.00209 -0.00173 -0.00076 -0.00208 0.00613 121 3PY 0.00096 -0.00001 -0.00165 0.00260 -0.00614 122 3PZ -0.00127 0.00067 0.00120 0.00092 -0.00469 123 4XX -0.00014 0.00003 0.00017 -0.00012 0.00034 124 4YY 0.00002 -0.00005 -0.00004 -0.00012 0.00021 125 4ZZ -0.00001 0.00005 0.00006 -0.00010 0.00019 126 4XY 0.00002 -0.00005 0.00001 0.00009 -0.00022 127 4XZ -0.00003 -0.00011 -0.00017 -0.00001 -0.00001 128 4YZ 0.00001 -0.00001 0.00001 -0.00003 -0.00002 129 13 C 1S 0.00009 0.00013 0.00005 0.00015 -0.00021 130 2S -0.00065 0.00010 -0.00045 0.00042 -0.00070 131 2PX -0.00087 0.00037 -0.00045 0.00037 -0.00066 132 2PY 0.00031 -0.00003 0.00006 -0.00041 0.00025 133 2PZ 0.00007 -0.00006 0.00042 -0.00059 0.00108 134 3S -0.00087 -0.00093 0.00078 -0.00489 0.01225 135 3PX 0.00015 -0.00011 0.00027 -0.00123 0.00373 136 3PY 0.00069 -0.00013 0.00010 -0.00170 0.00436 137 3PZ -0.00047 0.00010 0.00133 -0.00039 0.00091 138 4XX 0.00017 -0.00010 0.00000 -0.00012 0.00034 139 4YY -0.00006 0.00002 -0.00001 0.00003 -0.00012 140 4ZZ -0.00016 0.00010 0.00003 0.00011 -0.00034 141 4XY 0.00001 -0.00001 0.00002 -0.00017 0.00034 142 4XZ -0.00001 -0.00002 0.00000 -0.00006 0.00013 143 4YZ 0.00002 -0.00002 -0.00003 0.00003 0.00002 144 14 C 1S 0.00015 -0.00001 0.00000 0.00044 -0.00137 145 2S -0.00024 -0.00003 0.00006 -0.00157 0.00300 146 2PX -0.00029 0.00002 -0.00011 -0.00372 0.00680 147 2PY 0.00001 -0.00013 0.00004 -0.00109 0.00234 148 2PZ -0.00011 -0.00009 0.00009 0.00111 -0.00124 149 3S -0.00152 0.00053 0.00006 -0.00155 -0.00300 150 3PX -0.00010 0.00008 -0.00024 -0.00042 -0.00191 151 3PY 0.00002 -0.00030 0.00008 -0.00367 0.00817 152 3PZ -0.00013 -0.00008 -0.00010 -0.00071 0.00097 153 4XX 0.00007 0.00001 0.00005 0.00051 -0.00101 154 4YY -0.00004 -0.00001 -0.00003 -0.00008 0.00029 155 4ZZ -0.00004 -0.00001 -0.00001 -0.00048 0.00113 156 4XY 0.00002 -0.00001 0.00001 -0.00014 0.00024 157 4XZ -0.00002 0.00001 -0.00001 -0.00004 -0.00001 158 4YZ -0.00001 -0.00001 -0.00001 -0.00009 0.00023 159 15 C 1S -0.00006 -0.00003 -0.00003 -0.00086 0.00268 160 2S -0.00026 0.00020 0.00005 0.00337 -0.00668 161 2PX 0.00034 0.00061 0.00071 0.01007 -0.02195 162 2PY -0.00010 -0.00015 -0.00019 -0.00120 0.00203 163 2PZ -0.00031 -0.00021 -0.00044 -0.00238 0.00741 164 3S 0.00056 0.00010 0.00019 0.00144 0.00391 165 3PX 0.00016 0.00064 0.00054 0.00263 -0.00682 166 3PY -0.00050 0.00005 0.00017 0.00207 -0.00695 167 3PZ -0.00023 -0.00038 -0.00034 -0.00641 0.01295 168 4XX 0.00001 -0.00001 0.00004 0.00006 -0.00007 169 4YY -0.00003 0.00000 0.00001 0.00031 -0.00072 170 4ZZ 0.00002 0.00001 0.00001 0.00003 -0.00014 171 4XY -0.00002 0.00003 0.00000 -0.00009 0.00028 172 4XZ -0.00010 0.00000 0.00002 0.00002 -0.00003 173 4YZ 0.00002 0.00000 -0.00001 0.00011 -0.00026 174 16 H 1S 0.00010 0.00005 0.00007 0.00130 -0.00406 175 2S 0.00003 0.00015 -0.00010 -0.00056 -0.00094 176 17 H 1S 0.00015 -0.00039 -0.00060 -0.00024 0.00104 177 2S -0.00023 -0.00027 0.00033 -0.00051 0.00232 178 18 H 1S 0.00034 -0.00031 -0.00055 0.00034 -0.00088 179 2S 0.00006 0.00008 -0.00024 0.00124 -0.00302 180 19 H 1S -0.00065 0.00033 -0.00017 0.00093 -0.00183 181 2S -0.00086 0.00069 0.00077 0.00141 -0.00309 182 20 H 1S -0.00007 -0.00006 -0.00006 -0.00258 0.00478 183 2S 0.00013 -0.00020 -0.00020 -0.00236 0.00441 184 21 H 1S -0.00015 0.00001 -0.00004 0.00125 -0.00261 185 2S -0.00003 -0.00015 -0.00035 -0.00309 0.00678 186 22 H 1S 0.00016 0.00004 0.00015 0.00282 -0.00546 187 2S 0.00071 0.00016 -0.00001 0.00487 -0.01002 188 23 H 1S 0.00072 -0.00045 0.00006 -0.00084 0.00221 189 2S 0.00189 -0.00068 -0.00009 -0.00168 0.00459 71 72 73 74 75 71 2PX 0.61891 72 2PY 0.05183 0.66746 73 2PZ -0.12923 0.00025 0.74392 74 3S 0.01675 0.21223 0.11206 0.76070 75 3PX 0.37210 0.06147 -0.14988 0.01072 0.23556 76 3PY 0.05982 0.42593 0.00055 0.13518 0.05351 77 3PZ -0.13510 0.00844 0.49388 0.07650 -0.12927 78 4XX -0.00625 0.00494 0.00255 -0.00068 -0.00335 79 4YY -0.00035 -0.04101 0.00095 -0.01783 -0.00225 80 4ZZ 0.00492 0.00627 -0.01859 -0.01080 0.00471 81 4XY -0.02715 -0.00461 0.00501 -0.00352 -0.01606 82 4XZ -0.00842 -0.00122 -0.00376 0.00701 -0.00438 83 4YZ 0.00342 -0.00831 -0.02954 -0.00676 0.00422 84 10 C 1S -0.00076 -0.00049 -0.00063 -0.00252 0.00044 85 2S 0.01200 0.00001 -0.01548 -0.00866 0.00850 86 2PX 0.02456 0.00756 -0.01403 -0.03772 0.01225 87 2PY 0.00146 -0.00365 -0.00533 -0.00002 0.00192 88 2PZ -0.00916 -0.00455 -0.00171 0.02599 -0.00782 89 3S -0.02299 -0.00492 0.05109 -0.00297 -0.01870 90 3PX 0.00607 0.01113 0.00745 -0.01930 -0.00006 91 3PY 0.00432 -0.00433 -0.01536 -0.00177 0.00418 92 3PZ 0.01175 -0.00844 -0.03941 0.00850 0.01154 93 4XX -0.00189 -0.00082 0.00109 0.00055 -0.00131 94 4YY 0.00082 -0.00040 -0.00148 -0.00028 0.00043 95 4ZZ 0.00346 -0.00045 -0.00451 -0.00241 0.00271 96 4XY 0.00193 0.00018 -0.00238 -0.00047 0.00153 97 4XZ -0.00084 0.00034 0.00090 0.00121 -0.00093 98 4YZ -0.00022 -0.00009 -0.00001 0.00080 -0.00048 99 11 C 1S 0.00063 -0.00034 -0.00118 -0.00277 0.00096 100 2S 0.00049 0.00148 0.00071 0.00563 -0.00147 101 2PX -0.02007 0.00167 0.02971 -0.00738 -0.01782 102 2PY -0.00058 0.00222 0.00331 -0.00386 -0.00060 103 2PZ 0.01188 0.00108 -0.01573 -0.00662 0.01388 104 3S -0.00850 -0.00833 -0.01137 0.00586 -0.00555 105 3PX -0.02170 0.00126 0.03541 -0.00152 -0.02051 106 3PY -0.00216 0.00103 -0.00043 -0.00014 -0.00225 107 3PZ 0.01800 0.00502 -0.01212 -0.00464 0.01527 108 4XX -0.00010 0.00007 -0.00015 -0.00071 0.00000 109 4YY 0.00069 0.00036 -0.00069 -0.00057 0.00055 110 4ZZ 0.00045 -0.00042 -0.00152 0.00027 0.00055 111 4XY 0.00128 0.00035 -0.00076 -0.00184 0.00063 112 4XZ -0.00034 0.00013 0.00058 -0.00001 -0.00044 113 4YZ -0.00087 -0.00017 0.00064 0.00139 -0.00081 114 12 C 1S 0.00122 0.00050 -0.00102 0.00102 0.00035 115 2S -0.00718 -0.00170 0.00620 0.00704 -0.00720 116 2PX -0.00224 -0.00768 -0.00800 0.01487 0.00156 117 2PY -0.00519 -0.00656 -0.00389 0.00943 -0.00442 118 2PZ 0.00202 0.00397 0.00417 0.00561 -0.00311 119 3S 0.01279 0.00839 -0.00221 -0.00786 0.00779 120 3PX -0.00674 -0.00805 0.00039 0.01127 -0.00337 121 3PY 0.01515 -0.00076 -0.01150 -0.00441 0.01142 122 3PZ 0.00522 0.00885 0.00888 0.00203 -0.00045 123 4XX -0.00028 -0.00028 -0.00064 -0.00003 0.00008 124 4YY -0.00017 0.00052 0.00104 0.00004 -0.00017 125 4ZZ 0.00013 -0.00023 -0.00053 0.00037 0.00021 126 4XY 0.00113 0.00053 -0.00061 -0.00019 0.00088 127 4XZ -0.00181 0.00036 0.00291 -0.00034 -0.00170 128 4YZ -0.00051 -0.00004 0.00067 0.00034 -0.00055 129 13 C 1S 0.00393 0.00083 -0.00361 -0.00063 0.00366 130 2S -0.00729 0.00074 0.00759 -0.00499 -0.00588 131 2PX -0.00858 -0.00008 0.00807 -0.00697 -0.00779 132 2PY -0.00459 -0.00243 0.00167 0.00506 -0.00547 133 2PZ -0.00520 -0.00214 0.00525 0.00338 -0.00518 134 3S -0.03589 -0.01185 0.03072 0.01358 -0.02872 135 3PX -0.00293 -0.00707 -0.00086 0.00142 -0.00211 136 3PY -0.00521 -0.00814 -0.00402 0.00753 -0.00357 137 3PZ -0.00686 -0.00425 0.00183 0.00147 -0.00616 138 4XX 0.00105 -0.00003 -0.00118 0.00070 0.00108 139 4YY -0.00047 0.00019 0.00025 -0.00016 -0.00051 140 4ZZ -0.00047 0.00049 0.00073 -0.00058 -0.00048 141 4XY -0.00025 -0.00005 -0.00016 0.00126 -0.00023 142 4XZ -0.00064 -0.00020 0.00038 0.00016 -0.00058 143 4YZ 0.00013 -0.00009 -0.00034 -0.00041 0.00025 144 14 C 1S 0.00296 -0.00165 0.00003 -0.00055 0.00207 145 2S -0.01008 -0.00189 -0.00152 0.01056 -0.00959 146 2PX -0.01533 0.00018 0.00341 0.02857 -0.01532 147 2PY -0.00093 0.00206 -0.00210 0.00687 0.00032 148 2PZ 0.00047 0.00205 0.00841 -0.01184 0.00167 149 3S -0.01347 0.03549 0.03281 0.01111 -0.01578 150 3PX 0.00445 0.01304 0.00617 0.01175 -0.00006 151 3PY -0.01166 0.00112 0.00409 0.01352 -0.00814 152 3PZ -0.01574 0.00289 0.03343 -0.00007 -0.01215 153 4XX 0.00387 -0.00036 -0.00241 -0.00312 0.00320 154 4YY -0.00161 -0.00047 0.00108 0.00022 -0.00123 155 4ZZ -0.00363 -0.00057 0.00234 0.00269 -0.00273 156 4XY -0.00018 -0.00002 -0.00008 0.00112 -0.00027 157 4XZ -0.00019 0.00045 0.00013 0.00009 -0.00016 158 4YZ -0.00050 0.00027 0.00117 0.00005 -0.00031 159 15 C 1S -0.00890 0.00038 0.00867 0.00061 -0.00485 160 2S 0.01757 0.00094 -0.01316 -0.01745 0.01409 161 2PX 0.06628 0.00085 -0.06208 -0.05590 0.05227 162 2PY -0.01291 -0.00425 0.01559 0.00873 -0.01129 163 2PZ -0.02472 -0.00146 0.02920 0.00520 -0.01697 164 3S 0.04874 -0.02109 -0.09218 -0.02042 0.04110 165 3PX 0.04550 0.01180 -0.03822 -0.02383 0.03455 166 3PY -0.02808 -0.00721 0.05306 -0.00112 -0.02406 167 3PZ -0.03116 0.01290 0.04299 0.02507 -0.02365 168 4XX -0.00328 0.00016 0.00251 -0.00018 -0.00192 169 4YY 0.00077 0.00000 0.00015 -0.00078 0.00033 170 4ZZ -0.00034 -0.00011 0.00078 0.00104 -0.00043 171 4XY -0.00102 0.00006 0.00019 0.00071 -0.00084 172 4XZ 0.00068 0.00041 -0.00164 -0.00045 0.00008 173 4YZ 0.00025 -0.00032 -0.00033 0.00033 0.00012 174 16 H 1S 0.00786 -0.00129 -0.01334 0.00048 0.00364 175 2S -0.00138 0.00569 0.00826 0.00859 -0.00378 176 17 H 1S 0.00036 0.00029 -0.00077 -0.00178 0.00173 177 2S -0.00180 -0.00247 -0.00437 -0.00258 0.00070 178 18 H 1S 0.00065 0.00349 0.00569 -0.00296 0.00011 179 2S 0.00815 0.00103 -0.00002 -0.00581 0.00565 180 19 H 1S -0.00017 0.00170 0.00091 -0.00730 0.00048 181 2S 0.00322 0.00048 -0.00475 -0.00845 0.00271 182 20 H 1S -0.01275 -0.00189 0.00314 0.01924 -0.01151 183 2S -0.02355 -0.00792 0.02458 0.01851 -0.01922 184 21 H 1S 0.00527 -0.00239 -0.00185 -0.00517 0.00311 185 2S 0.00003 0.01306 0.00161 0.01143 -0.00015 186 22 H 1S 0.01672 0.00082 -0.00972 -0.02005 0.01461 187 2S 0.04162 0.00280 -0.02837 -0.02791 0.03393 188 23 H 1S 0.00346 -0.00090 -0.00468 0.00625 0.00396 189 2S 0.01451 -0.00447 -0.02098 0.01139 0.01388 76 77 78 79 80 76 3PY 0.27449 77 3PZ 0.00437 0.33566 78 4XX 0.00251 0.00185 0.00074 79 4YY -0.02579 -0.00022 -0.00028 0.00293 80 4ZZ 0.00415 -0.01187 0.00002 -0.00029 0.00115 81 4XY -0.00408 0.00536 0.00010 0.00013 -0.00025 82 4XZ -0.00132 -0.00179 0.00011 -0.00005 0.00011 83 4YZ -0.00516 -0.01899 -0.00027 0.00043 0.00061 84 10 C 1S 0.00029 -0.00024 0.00010 -0.00004 -0.00011 85 2S 0.00156 -0.00918 -0.00042 0.00018 0.00126 86 2PX 0.01626 -0.00683 0.00075 -0.00183 0.00154 87 2PY -0.00301 -0.00427 -0.00008 0.00015 0.00018 88 2PZ -0.01028 -0.00549 -0.00040 -0.00016 -0.00168 89 3S -0.00435 0.03329 0.00091 0.00034 -0.00145 90 3PX 0.01577 0.00944 0.00020 -0.00150 0.00106 91 3PY -0.00375 -0.01008 -0.00041 0.00035 0.00060 92 3PZ -0.00896 -0.02903 -0.00044 0.00067 0.00020 93 4XX -0.00067 0.00086 -0.00003 0.00004 -0.00004 94 4YY -0.00032 -0.00085 -0.00010 0.00003 0.00006 95 4ZZ -0.00014 -0.00363 0.00012 0.00001 0.00005 96 4XY -0.00013 -0.00237 0.00017 -0.00003 -0.00013 97 4XZ 0.00014 0.00098 -0.00017 -0.00002 0.00009 98 4YZ -0.00010 0.00000 -0.00007 -0.00007 0.00001 99 11 C 1S 0.00088 -0.00123 0.00038 0.00014 0.00034 100 2S -0.00020 0.00052 -0.00036 -0.00032 -0.00016 101 2PX 0.00990 0.03368 -0.00241 -0.00037 0.00314 102 2PY 0.00307 0.00485 -0.00028 0.00024 0.00064 103 2PZ -0.00115 -0.01599 0.00143 0.00065 -0.00098 104 3S -0.00721 -0.00621 -0.00044 0.00061 -0.00001 105 3PX 0.00685 0.03489 -0.00213 -0.00047 0.00210 106 3PY 0.00142 0.00286 -0.00082 0.00010 0.00084 107 3PZ 0.00110 -0.01447 0.00124 0.00001 -0.00107 108 4XX 0.00011 -0.00016 0.00003 0.00001 -0.00001 109 4YY 0.00039 -0.00043 0.00000 0.00000 0.00005 110 4ZZ -0.00036 -0.00104 -0.00003 0.00003 0.00005 111 4XY 0.00066 -0.00052 0.00005 -0.00008 0.00003 112 4XZ 0.00009 0.00047 -0.00001 -0.00003 -0.00001 113 4YZ -0.00040 0.00035 -0.00004 -0.00002 -0.00007 114 12 C 1S 0.00002 -0.00184 0.00036 -0.00018 -0.00033 115 2S -0.00140 0.00706 -0.00081 -0.00013 0.00024 116 2PX -0.00583 -0.00302 -0.00128 0.00076 0.00126 117 2PY -0.00674 -0.00182 -0.00060 -0.00003 0.00029 118 2PZ 0.00124 -0.00072 0.00031 -0.00104 -0.00124 119 3S 0.00525 -0.00102 -0.00078 -0.00018 0.00069 120 3PX -0.00638 0.00406 -0.00131 0.00066 0.00124 121 3PY -0.00116 -0.00955 -0.00004 -0.00002 0.00035 122 3PZ 0.00583 0.00422 0.00027 -0.00119 -0.00071 123 4XX -0.00023 -0.00059 0.00006 0.00002 -0.00001 124 4YY 0.00054 0.00085 -0.00001 -0.00001 0.00000 125 4ZZ -0.00038 -0.00068 0.00007 0.00001 -0.00008 126 4XY 0.00043 -0.00053 0.00002 -0.00003 0.00001 127 4XZ 0.00067 0.00291 -0.00018 -0.00004 0.00017 128 4YZ -0.00006 0.00055 -0.00003 -0.00002 0.00001 129 13 C 1S 0.00033 -0.00369 0.00027 0.00008 -0.00004 130 2S 0.00159 0.00831 -0.00037 0.00010 0.00041 131 2PX 0.00074 0.00905 -0.00026 0.00004 0.00041 132 2PY -0.00192 0.00125 -0.00051 -0.00005 -0.00037 133 2PZ -0.00124 0.00448 -0.00048 -0.00014 0.00005 134 3S -0.00689 0.03047 -0.00159 0.00021 0.00074 135 3PX -0.00480 0.00029 0.00004 0.00025 -0.00005 136 3PY -0.00663 -0.00307 -0.00025 0.00046 -0.00043 137 3PZ -0.00281 0.00229 -0.00035 0.00005 0.00006 138 4XX -0.00013 -0.00099 0.00000 0.00003 0.00003 139 4YY 0.00027 0.00025 -0.00003 -0.00003 0.00000 140 4ZZ 0.00030 0.00052 0.00005 -0.00003 -0.00004 141 4XY -0.00013 -0.00030 -0.00004 -0.00002 -0.00003 142 4XZ -0.00013 0.00046 -0.00004 -0.00001 0.00002 143 4YZ -0.00005 -0.00017 0.00003 0.00003 0.00004 144 14 C 1S -0.00172 -0.00059 0.00012 -0.00010 -0.00034 145 2S -0.00106 -0.00081 -0.00090 -0.00042 -0.00011 146 2PX -0.00127 0.00060 -0.00191 -0.00058 -0.00008 147 2PY 0.00054 -0.00217 -0.00015 -0.00020 0.00015 148 2PZ 0.00238 0.00829 0.00081 0.00036 0.00070 149 3S 0.02545 0.02364 -0.00072 -0.00274 -0.00033 150 3PX 0.00761 0.00192 -0.00083 -0.00091 -0.00005 151 3PY 0.00040 0.00476 -0.00053 -0.00032 0.00009 152 3PZ 0.00169 0.02474 0.00058 -0.00001 -0.00031 153 4XX -0.00004 -0.00227 0.00032 0.00003 -0.00004 154 4YY -0.00027 0.00116 -0.00008 0.00004 0.00002 155 4ZZ -0.00060 0.00196 -0.00019 0.00003 -0.00001 156 4XY -0.00008 -0.00018 -0.00006 -0.00001 -0.00001 157 4XZ 0.00037 0.00011 -0.00002 -0.00002 0.00003 158 4YZ 0.00016 0.00101 0.00002 0.00002 0.00001 159 15 C 1S -0.00011 0.00749 -0.00003 0.00025 0.00030 160 2S 0.00345 -0.00983 0.00044 0.00059 0.00092 161 2PX 0.00650 -0.05297 0.00442 -0.00046 -0.00040 162 2PY -0.00475 0.01508 -0.00134 0.00067 -0.00036 163 2PZ -0.00071 0.02888 -0.00168 0.00094 0.00115 164 3S -0.00960 -0.06534 0.00032 0.00178 0.00200 165 3PX 0.01157 -0.03391 0.00300 -0.00115 -0.00059 166 3PY -0.00614 0.03857 -0.00034 0.00060 -0.00102 167 3PZ 0.00744 0.03639 -0.00159 -0.00051 0.00014 168 4XX -0.00012 0.00158 0.00023 -0.00007 -0.00017 169 4YY 0.00010 0.00029 -0.00008 0.00004 0.00001 170 4ZZ -0.00035 0.00031 -0.00007 -0.00002 -0.00003 171 4XY -0.00010 0.00031 -0.00009 0.00001 0.00003 172 4XZ 0.00086 -0.00070 -0.00016 -0.00008 0.00015 173 4YZ -0.00035 -0.00054 0.00002 -0.00002 -0.00008 174 16 H 1S -0.00134 -0.01084 -0.00012 -0.00052 0.00005 175 2S 0.00261 0.00333 0.00019 -0.00103 -0.00066 176 17 H 1S 0.00055 -0.00012 0.00000 0.00012 0.00016 177 2S -0.00095 -0.00157 -0.00020 0.00029 0.00056 178 18 H 1S 0.00389 0.00487 -0.00010 0.00003 0.00005 179 2S 0.00233 -0.00050 0.00025 -0.00002 -0.00007 180 19 H 1S 0.00153 0.00141 0.00042 0.00010 0.00013 181 2S 0.00017 -0.00447 0.00081 0.00013 -0.00029 182 20 H 1S -0.00251 0.00138 -0.00134 -0.00040 -0.00038 183 2S -0.00760 0.01706 -0.00120 0.00027 -0.00064 184 21 H 1S -0.00103 0.00061 -0.00048 0.00063 0.00015 185 2S 0.00825 0.00428 -0.00078 -0.00041 0.00015 186 22 H 1S 0.00186 -0.00719 0.00151 0.00015 0.00007 187 2S 0.00266 -0.02417 0.00237 0.00023 -0.00001 188 23 H 1S -0.00109 -0.00449 -0.00013 0.00009 0.00004 189 2S -0.00490 -0.01877 0.00012 0.00034 -0.00021 81 82 83 84 85 81 4XY 0.00154 82 4XZ 0.00035 0.00055 83 4YZ 0.00006 0.00011 0.00156 84 10 C 1S 0.00000 0.00013 -0.00002 2.05282 85 2S -0.00055 -0.00040 0.00061 -0.06255 0.32755 86 2PX -0.00050 -0.00269 0.00133 0.00141 -0.00252 87 2PY -0.00025 0.00003 0.00015 -0.00097 -0.00036 88 2PZ 0.00059 0.00094 -0.00008 -0.00131 -0.00543 89 3S 0.00080 -0.00037 -0.00217 -0.15830 0.24228 90 3PX 0.00012 -0.00182 0.00051 -0.00113 0.00314 91 3PY -0.00034 0.00029 0.00048 -0.00251 0.01344 92 3PZ -0.00044 0.00077 0.00129 -0.00982 0.03047 93 4XX 0.00009 0.00007 -0.00002 -0.01240 -0.01304 94 4YY -0.00003 0.00002 0.00009 -0.01693 -0.00310 95 4ZZ -0.00014 -0.00007 0.00013 -0.01781 -0.00165 96 4XY -0.00008 -0.00003 0.00005 -0.00134 0.00254 97 4XZ 0.00003 0.00004 0.00001 -0.00350 0.00742 98 4YZ 0.00004 -0.00001 0.00001 -0.00175 0.00281 99 11 C 1S -0.00004 -0.00003 0.00007 0.01657 -0.03200 100 2S 0.00003 0.00005 0.00007 -0.03200 0.05429 101 2PX 0.00089 -0.00067 -0.00048 0.00530 -0.00506 102 2PY 0.00007 -0.00015 -0.00010 -0.07761 0.16009 103 2PZ -0.00058 0.00021 0.00010 -0.00241 0.00890 104 3S 0.00006 0.00034 0.00041 -0.00528 0.03319 105 3PX 0.00107 -0.00041 -0.00051 0.00336 -0.00531 106 3PY 0.00008 0.00016 0.00018 -0.01369 0.04242 107 3PZ -0.00071 0.00001 -0.00003 0.00238 -0.01063 108 4XX 0.00001 0.00000 0.00001 0.00227 -0.00499 109 4YY -0.00002 -0.00001 0.00004 -0.00698 0.01226 110 4ZZ -0.00004 0.00003 0.00001 0.00297 -0.00672 111 4XY -0.00002 -0.00012 0.00008 -0.00005 0.00010 112 4XZ 0.00001 0.00000 0.00002 0.00043 -0.00120 113 4YZ 0.00004 0.00004 -0.00002 -0.00025 -0.00026 114 12 C 1S 0.00006 -0.00003 0.00003 -0.00341 0.00805 115 2S 0.00026 0.00020 -0.00005 0.00799 -0.01931 116 2PX -0.00034 0.00061 -0.00071 0.00013 0.00049 117 2PY -0.00010 0.00015 -0.00019 0.01143 -0.02691 118 2PZ 0.00031 -0.00021 0.00044 0.00945 -0.03038 119 3S -0.00056 0.00010 -0.00019 0.00707 -0.01923 120 3PX -0.00016 0.00064 -0.00054 0.00155 -0.00072 121 3PY -0.00050 -0.00005 0.00017 0.00344 -0.00954 122 3PZ 0.00023 -0.00038 0.00034 0.00614 -0.01691 123 4XX -0.00001 -0.00001 -0.00004 0.00018 -0.00032 124 4YY 0.00003 0.00000 -0.00001 -0.00185 0.00428 125 4ZZ -0.00002 0.00001 0.00000 0.00103 -0.00218 126 4XY -0.00002 -0.00003 0.00000 -0.00017 0.00048 127 4XZ 0.00010 0.00000 -0.00002 0.00043 -0.00068 128 4YZ 0.00002 0.00000 -0.00001 -0.00123 0.00226 129 13 C 1S -0.00015 -0.00001 0.00000 -0.00268 0.00518 130 2S 0.00024 -0.00003 -0.00006 0.00477 -0.00902 131 2PX 0.00029 0.00002 0.00011 0.00575 -0.00901 132 2PY 0.00001 0.00013 0.00004 0.00391 -0.00923 133 2PZ 0.00011 -0.00009 -0.00009 0.00545 -0.01011 134 3S 0.00152 0.00053 -0.00006 0.01276 -0.02471 135 3PX 0.00009 0.00008 0.00024 0.00401 -0.00652 136 3PY 0.00002 0.00030 0.00008 0.00322 -0.00782 137 3PZ 0.00013 -0.00008 0.00010 0.00300 -0.00543 138 4XX -0.00007 0.00001 -0.00005 -0.00003 0.00016 139 4YY 0.00004 -0.00001 0.00003 -0.00013 0.00028 140 4ZZ 0.00004 -0.00001 0.00001 -0.00007 -0.00015 141 4XY 0.00002 0.00001 0.00001 0.00012 -0.00054 142 4XZ 0.00002 0.00001 0.00001 0.00034 -0.00061 143 4YZ -0.00001 0.00001 -0.00001 0.00016 -0.00069 144 14 C 1S -0.00009 0.00013 -0.00005 -0.00306 0.00583 145 2S 0.00065 0.00010 0.00045 0.00645 -0.01548 146 2PX 0.00087 0.00037 0.00045 0.00664 -0.01796 147 2PY 0.00031 0.00003 0.00006 0.00144 -0.00333 148 2PZ -0.00007 -0.00006 -0.00042 0.01299 -0.03365 149 3S 0.00088 -0.00093 -0.00078 0.00807 -0.01543 150 3PX -0.00015 -0.00011 -0.00027 0.00507 -0.01254 151 3PY 0.00069 0.00013 0.00010 0.00350 -0.00783 152 3PZ 0.00047 0.00010 -0.00133 0.00772 -0.01716 153 4XX -0.00017 -0.00010 0.00000 0.00040 -0.00111 154 4YY 0.00006 0.00002 0.00001 0.00066 -0.00161 155 4ZZ 0.00016 0.00010 -0.00003 -0.00194 0.00383 156 4XY 0.00001 0.00001 0.00002 0.00036 -0.00095 157 4XZ 0.00001 -0.00002 0.00000 -0.00028 0.00057 158 4YZ 0.00002 0.00002 -0.00003 0.00043 -0.00131 159 15 C 1S 0.00038 0.00027 -0.00036 0.01820 -0.03656 160 2S -0.00095 -0.00084 0.00061 -0.03387 0.06338 161 2PX -0.00295 -0.00236 0.00133 -0.01246 0.02884 162 2PY 0.00044 0.00032 0.00013 0.03914 -0.07809 163 2PZ 0.00067 0.00077 -0.00079 -0.06920 0.14402 164 3S -0.00204 -0.00053 0.00375 -0.01204 0.03990 165 3PX -0.00209 -0.00173 0.00076 0.00123 -0.00106 166 3PY 0.00097 0.00002 -0.00165 0.01122 -0.02912 167 3PZ 0.00127 0.00067 -0.00120 -0.01451 0.03846 168 4XX 0.00014 0.00003 -0.00017 0.00275 -0.00570 169 4YY -0.00002 -0.00005 0.00004 0.00161 -0.00337 170 4ZZ 0.00001 0.00005 -0.00006 -0.00434 0.00759 171 4XY 0.00002 0.00005 0.00001 0.00115 -0.00233 172 4XZ 0.00003 -0.00011 0.00017 -0.00132 0.00236 173 4YZ 0.00001 0.00001 0.00001 0.00435 -0.00871 174 16 H 1S -0.00015 -0.00039 0.00060 -0.06047 0.11437 175 2S 0.00023 -0.00027 -0.00033 -0.01307 0.02614 176 17 H 1S -0.00010 0.00005 -0.00007 0.01228 -0.02561 177 2S -0.00003 0.00015 0.00010 0.01413 -0.02480 178 18 H 1S 0.00015 0.00001 0.00004 -0.00834 0.01853 179 2S 0.00003 -0.00015 0.00035 -0.01169 0.02553 180 19 H 1S 0.00007 -0.00006 0.00006 -0.00054 0.00024 181 2S -0.00013 -0.00020 0.00020 -0.00112 0.00004 182 20 H 1S 0.00065 0.00033 0.00017 -0.00765 0.01862 183 2S 0.00086 0.00069 -0.00077 -0.01117 0.02683 184 21 H 1S -0.00034 -0.00032 0.00055 0.01202 -0.02505 185 2S -0.00006 0.00008 0.00024 0.01330 -0.02557 186 22 H 1S -0.00072 -0.00045 -0.00006 0.00146 -0.00212 187 2S -0.00189 -0.00068 0.00009 0.00149 -0.00233 188 23 H 1S -0.00016 0.00004 -0.00015 -0.00129 0.00194 189 2S -0.00071 0.00016 0.00001 -0.00201 0.00358 86 87 88 89 90 86 2PX 0.35515 87 2PY -0.00138 0.41442 88 2PZ 0.03124 -0.00024 0.40212 89 3S -0.00293 -0.01317 0.04227 0.23667 90 3PX 0.21937 -0.01074 -0.03525 -0.00654 0.14685 91 3PY -0.02699 0.13649 0.00083 -0.00804 -0.02138 92 3PZ -0.04208 0.01217 0.12270 0.02201 -0.04330 93 4XX -0.00071 0.00285 0.00347 -0.00857 -0.00095 94 4YY -0.00129 -0.01322 0.00402 -0.00280 -0.00122 95 4ZZ 0.00664 0.01343 -0.00166 0.00017 0.00369 96 4XY 0.00125 0.00159 0.00728 0.00508 -0.00039 97 4XZ -0.00287 0.00739 0.00687 0.00603 -0.00244 98 4YZ 0.00873 0.00073 0.01435 0.00535 0.00323 99 11 C 1S 0.00532 0.07761 -0.00241 -0.00528 0.00336 100 2S -0.00511 -0.16009 0.00889 0.03319 -0.00532 101 2PX 0.15914 0.00468 -0.06112 -0.06254 0.10964 102 2PY -0.00486 -0.31360 0.00716 0.12724 0.00895 103 2PZ -0.06113 -0.00716 0.03630 -0.01566 -0.03493 104 3S -0.06257 -0.12722 -0.01569 -0.00851 -0.03448 105 3PX 0.10964 -0.00902 -0.03492 -0.03448 0.07524 106 3PY -0.01077 -0.09232 0.00475 0.01715 -0.00232 107 3PZ -0.02031 -0.02059 0.04579 0.00084 -0.01980 108 4XX 0.00126 0.00696 0.00064 -0.00356 0.00082 109 4YY 0.00002 -0.00598 -0.00110 0.01149 0.00057 110 4ZZ 0.00035 0.01109 -0.00034 -0.00851 -0.00037 111 4XY 0.01330 -0.00062 0.00048 0.00173 0.00841 112 4XZ 0.00055 0.00204 -0.00042 -0.00212 0.00081 113 4YZ 0.00001 0.00122 0.01310 0.00433 -0.00212 114 12 C 1S -0.00518 -0.01241 -0.00307 -0.00219 0.00079 115 2S 0.01250 0.03302 0.00919 -0.01801 0.00485 116 2PX -0.02111 -0.00142 0.00883 -0.00519 -0.02908 117 2PY 0.00684 0.03368 0.00518 -0.08499 -0.00004 118 2PZ 0.01522 0.03576 0.01474 0.04253 -0.00315 119 3S 0.03004 0.02490 0.04789 -0.00698 0.00546 120 3PX -0.03303 0.01269 0.01350 -0.02004 -0.02963 121 3PY 0.01631 -0.00509 0.00177 -0.02322 0.00540 122 3PZ 0.02830 0.02793 0.01867 0.02045 0.01334 123 4XX -0.00004 0.00146 0.00054 -0.00182 -0.00031 124 4YY 0.00018 -0.00989 -0.00142 0.00641 0.00066 125 4ZZ -0.00229 0.00349 0.00131 -0.00234 -0.00169 126 4XY 0.00265 -0.00132 -0.00153 0.00039 0.00147 127 4XZ 0.00707 0.00076 -0.00333 -0.00340 0.00530 128 4YZ -0.00037 -0.00717 -0.00061 0.00410 -0.00031 129 13 C 1S -0.00449 -0.00369 -0.00385 0.01311 -0.00380 130 2S 0.01317 0.00692 0.00530 -0.02268 0.00985 131 2PX 0.01475 0.01710 0.00025 -0.06530 0.02459 132 2PY -0.01093 -0.01170 0.02808 -0.01716 -0.01254 133 2PZ 0.01766 0.01848 -0.00079 -0.04684 0.01385 134 3S 0.01194 0.02744 0.02149 -0.06192 0.01099 135 3PX 0.00233 0.02113 -0.00156 -0.03593 0.00871 136 3PY -0.02238 -0.00753 0.02812 -0.01389 -0.01970 137 3PZ -0.00003 0.01412 0.00024 -0.02413 0.00261 138 4XX -0.00104 0.00096 0.00004 -0.00046 -0.00163 139 4YY 0.00171 -0.00189 0.00034 0.00085 0.00143 140 4ZZ -0.00005 0.00125 -0.00056 0.00166 0.00045 141 4XY -0.00063 0.00033 0.00079 0.00174 -0.00133 142 4XZ 0.00073 0.00126 -0.00051 -0.00292 0.00088 143 4YZ 0.00022 -0.00093 0.00099 -0.00025 0.00013 144 14 C 1S -0.00800 0.00177 -0.01006 0.00445 -0.00641 145 2S 0.01868 -0.00611 0.02653 -0.01031 0.01376 146 2PX -0.01459 -0.00154 0.04034 0.01307 -0.02221 147 2PY 0.00707 0.00385 0.00503 0.01033 0.00645 148 2PZ 0.02310 -0.01220 0.03950 -0.02964 0.01983 149 3S 0.07167 0.00862 0.03254 0.01326 0.04953 150 3PX -0.00726 0.01112 0.03982 0.00856 -0.01467 151 3PY 0.01742 0.00437 0.01673 -0.00848 0.01148 152 3PZ 0.00499 -0.00145 0.02930 -0.00547 0.00460 153 4XX 0.00869 -0.00081 -0.00240 -0.00076 0.00586 154 4YY 0.00031 -0.00172 0.00373 -0.00258 -0.00026 155 4ZZ -0.00968 0.00409 -0.00456 0.00336 -0.00567 156 4XY -0.00075 -0.00158 0.00273 0.00144 -0.00151 157 4XZ -0.00042 0.00099 -0.00335 0.00060 0.00016 158 4YZ -0.00132 -0.00070 0.00275 -0.00064 -0.00078 159 15 C 1S 0.01014 -0.03660 0.07344 0.00948 -0.00717 160 2S -0.01977 0.07636 -0.14774 0.01598 0.00752 161 2PX 0.18252 0.00829 -0.12412 0.01392 0.12106 162 2PY -0.00834 -0.05065 0.15365 -0.09103 -0.02353 163 2PZ -0.15734 0.15693 -0.18250 0.06289 -0.07214 164 3S -0.00224 0.05279 -0.16229 -0.02060 0.01952 165 3PX 0.13405 -0.00035 -0.05746 0.00533 0.08768 166 3PY -0.01798 -0.00610 0.06278 -0.01665 -0.01810 167 3PZ -0.08765 0.07192 -0.04944 0.00408 -0.04371 168 4XX 0.00646 -0.00277 0.00710 -0.00163 0.00327 169 4YY 0.00018 -0.01232 0.00173 -0.00546 0.00019 170 4ZZ -0.00511 0.00900 0.00395 0.00806 -0.00416 171 4XY -0.00459 0.00024 0.00386 -0.00182 -0.00308 172 4XZ 0.01200 0.00173 -0.00221 0.00125 0.00836 173 4YZ 0.00392 0.00305 0.00980 -0.00542 0.00080 174 16 H 1S 0.10768 0.13130 0.20430 0.11163 0.03752 175 2S 0.10363 0.11572 0.18746 0.05137 0.03642 176 17 H 1S -0.00302 0.04307 -0.02280 -0.06018 0.00165 177 2S -0.01686 0.08411 -0.04848 -0.06560 -0.00208 178 18 H 1S -0.00156 -0.03521 -0.00164 0.05321 0.00061 179 2S 0.00345 -0.06912 -0.01169 0.05940 0.00549 180 19 H 1S 0.00220 -0.00239 -0.00167 0.01612 0.00419 181 2S -0.00423 -0.00404 0.00327 0.02477 -0.00013 182 20 H 1S -0.02814 0.01507 -0.01741 0.02093 -0.01981 183 2S -0.07205 0.02256 -0.02838 0.02509 -0.04659 184 21 H 1S -0.00097 -0.03529 0.02659 -0.05395 -0.00252 185 2S -0.00979 -0.07176 0.04540 -0.05133 -0.00958 186 22 H 1S 0.03905 -0.00248 -0.01313 -0.01503 0.03448 187 2S 0.03686 0.00132 -0.01422 -0.01376 0.02832 188 23 H 1S -0.00672 0.00025 -0.00058 0.02356 -0.01370 189 2S -0.02594 0.00483 0.00549 0.02297 -0.02957 91 92 93 94 95 91 3PY 0.05807 92 3PZ 0.01312 0.05818 93 4XX 0.00047 0.00024 0.00073 94 4YY -0.00303 0.00086 0.00012 0.00115 95 4ZZ 0.00273 -0.00117 0.00023 -0.00055 0.00110 96 4XY -0.00047 0.00152 -0.00013 -0.00010 0.00021 97 4XZ 0.00263 0.00329 -0.00011 -0.00028 0.00017 98 4YZ -0.00013 0.00261 0.00002 -0.00007 0.00015 99 11 C 1S 0.01369 0.00238 0.00227 -0.00698 0.00297 100 2S -0.04243 -0.01064 -0.00499 0.01226 -0.00672 101 2PX 0.01070 -0.02029 0.00125 0.00003 0.00035 102 2PY -0.09234 0.02059 -0.00696 0.00598 -0.01109 103 2PZ -0.00474 0.04578 0.00063 -0.00110 -0.00035 104 3S -0.01714 0.00083 -0.00356 0.01149 -0.00851 105 3PX 0.00228 -0.01980 0.00081 0.00057 -0.00037 106 3PY -0.01732 0.01294 -0.00164 0.00273 -0.00482 107 3PZ -0.01293 0.01829 0.00021 0.00085 0.00040 108 4XX 0.00164 0.00020 0.00030 -0.00045 0.00033 109 4YY -0.00273 0.00085 -0.00045 -0.00015 -0.00011 110 4ZZ 0.00483 0.00041 0.00033 -0.00011 0.00033 111 4XY -0.00185 -0.00254 -0.00007 -0.00013 0.00030 112 4XZ 0.00050 -0.00078 -0.00002 0.00013 0.00007 113 4YZ -0.00016 0.00298 0.00010 0.00006 -0.00003 114 12 C 1S -0.00504 0.00764 -0.00014 -0.00100 -0.00001 115 2S 0.01555 -0.00395 0.00036 0.00208 -0.00008 116 2PX 0.01322 0.01656 0.00090 0.00238 -0.00204 117 2PY 0.04884 -0.00308 0.00028 0.00428 -0.00059 118 2PZ -0.01168 -0.04324 -0.00088 0.00262 0.00258 119 3S 0.01195 0.00648 0.00071 0.00177 0.00061 120 3PX 0.02144 0.02114 0.00118 0.00133 -0.00192 121 3PY 0.00733 -0.00345 -0.00002 0.00120 0.00061 122 3PZ -0.00762 -0.02031 -0.00014 -0.00025 0.00243 123 4XX 0.00178 0.00101 0.00010 -0.00014 0.00001 124 4YY -0.00506 -0.00003 -0.00018 -0.00003 -0.00025 125 4ZZ 0.00134 -0.00003 0.00002 0.00017 0.00009 126 4XY -0.00022 -0.00093 -0.00005 0.00007 0.00001 127 4XZ 0.00078 -0.00191 0.00005 0.00008 -0.00001 128 4YZ -0.00249 -0.00173 -0.00019 0.00038 -0.00028 129 13 C 1S -0.00348 -0.00236 -0.00035 -0.00016 0.00006 130 2S 0.00517 0.00299 0.00054 0.00029 -0.00012 131 2PX 0.01160 0.01823 0.00036 -0.00029 0.00036 132 2PY -0.00780 0.01600 -0.00008 0.00184 -0.00130 133 2PZ 0.02514 0.00414 0.00076 -0.00088 0.00025 134 3S 0.02380 0.01168 0.00171 0.00200 -0.00190 135 3PX 0.01072 0.01062 0.00035 -0.00052 0.00053 136 3PY 0.00107 0.01567 0.00007 0.00223 -0.00173 137 3PZ 0.01506 0.00320 0.00046 -0.00037 -0.00022 138 4XX 0.00205 0.00065 0.00006 0.00001 -0.00005 139 4YY -0.00180 0.00018 0.00000 -0.00009 0.00003 140 4ZZ -0.00059 -0.00151 -0.00007 0.00003 0.00008 141 4XY -0.00012 -0.00093 0.00001 -0.00007 0.00016 142 4XZ 0.00124 0.00014 0.00001 0.00004 -0.00002 143 4YZ -0.00139 0.00026 0.00005 -0.00002 0.00011 144 14 C 1S 0.00523 -0.00358 -0.00080 0.00084 -0.00123 145 2S -0.00970 0.00673 0.00130 -0.00166 0.00202 146 2PX -0.01512 -0.00046 0.00055 -0.00297 0.00498 147 2PY 0.00586 -0.00698 0.00089 -0.00122 0.00142 148 2PZ -0.03845 0.01134 0.00258 -0.00318 0.00489 149 3S -0.02286 -0.00730 0.00150 -0.00463 0.00425 150 3PX -0.00354 0.00515 0.00067 -0.00173 0.00267 151 3PY 0.00722 -0.00017 0.00085 0.00016 0.00012 152 3PZ -0.01771 0.00544 0.00143 -0.00177 0.00200 153 4XX -0.00178 -0.00163 -0.00001 -0.00013 0.00034 154 4YY -0.00013 0.00133 0.00005 0.00035 -0.00027 155 4ZZ 0.00314 -0.00042 -0.00011 -0.00012 -0.00016 156 4XY -0.00105 -0.00007 0.00001 0.00008 0.00007 157 4XZ -0.00100 -0.00128 -0.00005 -0.00025 0.00033 158 4YZ -0.00167 0.00106 0.00009 0.00006 0.00005 159 15 C 1S -0.00664 0.00572 0.00197 0.00121 -0.00362 160 2S 0.01372 -0.03328 -0.00391 -0.00333 0.00683 161 2PX -0.00598 -0.06019 -0.00459 -0.00045 0.00424 162 2PY 0.00957 0.05156 0.00268 0.01327 -0.00905 163 2PZ 0.08830 -0.01037 -0.00489 -0.00352 -0.00331 164 3S 0.00712 -0.03122 -0.00338 -0.00245 0.00651 165 3PX -0.01722 -0.03951 -0.00206 -0.00142 0.00442 166 3PY 0.00191 0.01564 0.00127 0.00390 -0.00290 167 3PZ 0.04173 0.00711 -0.00047 -0.00120 -0.00262 168 4XX -0.00219 0.00056 0.00031 -0.00012 0.00007 169 4YY -0.00297 0.00071 -0.00004 0.00096 -0.00069 170 4ZZ 0.00397 0.00238 -0.00013 -0.00047 0.00016 171 4XY -0.00027 0.00168 0.00014 0.00005 -0.00003 172 4XZ -0.00080 -0.00240 -0.00008 -0.00026 0.00040 173 4YZ -0.00012 0.00183 0.00041 -0.00008 0.00031 174 16 H 1S 0.03854 0.06087 -0.00203 -0.00398 0.00568 175 2S 0.02568 0.04162 0.00088 -0.00348 0.00601 176 17 H 1S 0.01990 0.00236 0.00081 0.00187 0.00087 177 2S 0.03592 0.00210 0.00146 -0.00152 0.00200 178 18 H 1S -0.03275 0.00183 -0.00046 -0.00128 -0.00063 179 2S -0.04660 -0.00343 -0.00112 -0.00111 -0.00081 180 19 H 1S -0.01297 -0.00567 -0.00017 0.00009 0.00061 181 2S -0.01711 -0.00733 -0.00038 -0.00011 0.00099 182 20 H 1S 0.02578 -0.00545 -0.00086 0.00025 -0.00164 183 2S 0.03337 -0.00234 -0.00103 0.00042 -0.00286 184 21 H 1S -0.00018 0.01405 -0.00033 0.00812 -0.00390 185 2S -0.00648 0.02119 0.00003 0.00887 -0.00647 186 22 H 1S -0.00227 -0.00078 0.00050 0.00001 -0.00025 187 2S -0.00083 -0.00003 0.00001 0.00008 0.00050 188 23 H 1S 0.00498 -0.00836 0.00027 -0.00022 0.00005 189 2S 0.00939 0.00074 0.00023 -0.00044 0.00039 96 97 98 99 100 96 4XY 0.00077 97 4XZ 0.00002 0.00070 98 4YZ 0.00032 0.00039 0.00134 99 11 C 1S 0.00004 0.00043 0.00025 2.05282 100 2S -0.00009 -0.00120 0.00026 -0.06255 0.32755 101 2PX -0.01330 0.00055 -0.00001 0.00140 -0.00252 102 2PY -0.00061 -0.00204 0.00122 0.00096 0.00037 103 2PZ -0.00048 -0.00043 -0.01310 -0.00131 -0.00543 104 3S -0.00172 -0.00212 -0.00433 -0.15830 0.24228 105 3PX -0.00840 0.00081 0.00212 -0.00113 0.00315 106 3PY -0.00184 -0.00050 -0.00016 0.00251 -0.01345 107 3PZ 0.00254 -0.00078 -0.00298 -0.00982 0.03047 108 4XX 0.00007 -0.00002 -0.00010 -0.01240 -0.01304 109 4YY 0.00013 0.00013 -0.00006 -0.01693 -0.00310 110 4ZZ -0.00030 0.00007 0.00003 -0.01781 -0.00165 111 4XY 0.00034 -0.00017 0.00044 0.00134 -0.00253 112 4XZ 0.00017 0.00000 -0.00026 -0.00350 0.00742 113 4YZ 0.00044 0.00026 0.00091 0.00175 -0.00281 114 12 C 1S -0.00018 -0.00027 -0.00211 0.01820 -0.03656 115 2S 0.00030 0.00062 0.00444 -0.03388 0.06338 116 2PX -0.00906 0.00203 0.00466 -0.01248 0.02888 117 2PY -0.00090 0.00086 0.00633 -0.03914 0.07809 118 2PZ 0.00719 0.00005 0.00605 -0.06920 0.14402 119 3S 0.00034 0.00094 0.00699 -0.01204 0.03990 120 3PX -0.00702 0.00233 0.00236 0.00123 -0.00105 121 3PY -0.00063 0.00008 0.00322 -0.01123 0.02913 122 3PZ 0.00475 0.00025 0.00246 -0.01450 0.03845 123 4XX -0.00025 0.00002 -0.00016 0.00274 -0.00570 124 4YY -0.00002 -0.00012 -0.00015 0.00162 -0.00337 125 4ZZ 0.00023 -0.00001 -0.00012 -0.00434 0.00759 126 4XY -0.00017 -0.00005 0.00015 -0.00115 0.00233 127 4XZ -0.00047 0.00007 0.00009 -0.00133 0.00236 128 4YZ 0.00009 -0.00005 0.00029 -0.00435 0.00871 129 13 C 1S 0.00019 -0.00011 0.00014 -0.00306 0.00583 130 2S -0.00042 0.00015 -0.00067 0.00645 -0.01548 131 2PX 0.00099 -0.00019 -0.00117 0.00664 -0.01796 132 2PY 0.00100 -0.00036 0.00007 -0.00145 0.00334 133 2PZ -0.00074 0.00048 -0.00095 0.01299 -0.03365 134 3S -0.00316 0.00127 -0.00103 0.00807 -0.01543 135 3PX 0.00054 -0.00016 -0.00135 0.00507 -0.01254 136 3PY 0.00070 -0.00043 0.00022 -0.00350 0.00783 137 3PZ -0.00025 0.00036 -0.00098 0.00772 -0.01717 138 4XX -0.00043 0.00007 0.00011 0.00040 -0.00111 139 4YY 0.00006 -0.00001 -0.00010 0.00066 -0.00161 140 4ZZ 0.00040 -0.00004 0.00011 -0.00193 0.00383 141 4XY -0.00004 0.00014 0.00020 -0.00036 0.00095 142 4XZ 0.00000 0.00002 0.00009 -0.00028 0.00057 143 4YZ -0.00006 0.00013 0.00019 -0.00043 0.00131 144 14 C 1S 0.00009 -0.00097 -0.00088 -0.00268 0.00518 145 2S -0.00010 0.00212 0.00188 0.00477 -0.00902 146 2PX -0.00083 0.00441 0.00293 0.00575 -0.00900 147 2PY -0.00141 0.00173 0.00217 -0.00392 0.00924 148 2PZ -0.00066 0.00494 0.00269 0.00545 -0.01011 149 3S 0.00151 0.00276 0.00347 0.01276 -0.02471 150 3PX 0.00010 0.00257 0.00249 0.00400 -0.00652 151 3PY -0.00119 0.00113 0.00223 -0.00322 0.00783 152 3PZ 0.00006 0.00265 0.00177 0.00300 -0.00542 153 4XX 0.00024 -0.00028 0.00002 -0.00003 0.00016 154 4YY -0.00006 -0.00006 -0.00004 -0.00013 0.00028 155 4ZZ -0.00026 0.00023 -0.00020 -0.00007 -0.00015 156 4XY -0.00006 0.00010 0.00004 -0.00012 0.00054 157 4XZ -0.00008 0.00020 -0.00006 0.00034 -0.00061 158 4YZ -0.00005 0.00018 0.00002 -0.00016 0.00069 159 15 C 1S 0.00128 -0.00125 0.00482 -0.00341 0.00805 160 2S -0.00250 0.00243 -0.00896 0.00799 -0.01931 161 2PX 0.00553 -0.00985 -0.00406 0.00013 0.00050 162 2PY -0.00056 -0.00316 -0.00230 -0.01143 0.02691 163 2PZ -0.00434 0.00243 -0.00891 0.00945 -0.03038 164 3S -0.00289 -0.00011 -0.01073 0.00707 -0.01923 165 3PX 0.00489 -0.00561 -0.00132 0.00155 -0.00071 166 3PY 0.00013 0.00002 -0.00060 -0.00344 0.00954 167 3PZ -0.00336 0.00236 -0.00332 0.00614 -0.01691 168 4XX 0.00022 -0.00014 0.00052 0.00018 -0.00032 169 4YY -0.00013 -0.00045 -0.00038 -0.00185 0.00428 170 4ZZ 0.00017 0.00046 0.00038 0.00103 -0.00218 171 4XY 0.00001 0.00021 -0.00005 0.00017 -0.00048 172 4XZ -0.00009 0.00017 0.00030 0.00042 -0.00068 173 4YZ 0.00014 0.00007 0.00039 0.00123 -0.00226 174 16 H 1S 0.00595 0.00815 0.01198 0.01228 -0.02561 175 2S 0.00552 0.00608 0.01152 0.01413 -0.02480 176 17 H 1S -0.00413 -0.00003 -0.00776 -0.06046 0.11437 177 2S -0.00450 0.00047 -0.00807 -0.01307 0.02613 178 18 H 1S 0.00001 -0.00045 -0.00187 0.01202 -0.02505 179 2S 0.00060 -0.00118 -0.00241 0.01331 -0.02557 180 19 H 1S 0.00118 -0.00007 0.00062 -0.00765 0.01861 181 2S 0.00307 -0.00015 0.00105 -0.01117 0.02682 182 20 H 1S -0.00075 -0.00061 -0.00052 -0.00055 0.00025 183 2S -0.00152 -0.00015 -0.00176 -0.00112 0.00004 184 21 H 1S -0.00110 -0.00251 -0.00540 -0.00834 0.01854 185 2S -0.00127 -0.00294 -0.00316 -0.01169 0.02553 186 22 H 1S 0.00095 -0.00152 -0.00018 -0.00129 0.00194 187 2S 0.00209 -0.00261 -0.00056 -0.00201 0.00358 188 23 H 1S -0.00205 0.00071 0.00073 0.00146 -0.00211 189 2S -0.00214 0.00074 0.00096 0.00149 -0.00233 101 102 103 104 105 101 2PX 0.35513 102 2PY 0.00139 0.41443 103 2PZ 0.03124 0.00023 0.40212 104 3S -0.00289 0.01318 0.04225 0.23664 105 3PX 0.21935 0.01071 -0.03525 -0.00651 0.14684 106 3PY 0.02694 0.13647 -0.00082 0.00804 0.02133 107 3PZ -0.04208 -0.01215 0.12270 0.02201 -0.04329 108 4XX -0.00071 -0.00285 0.00347 -0.00858 -0.00095 109 4YY -0.00128 0.01322 0.00403 -0.00280 -0.00122 110 4ZZ 0.00663 -0.01343 -0.00166 0.00017 0.00369 111 4XY -0.00125 0.00159 -0.00728 -0.00508 0.00039 112 4XZ -0.00288 -0.00738 0.00687 0.00602 -0.00244 113 4YZ -0.00873 0.00073 -0.01436 -0.00535 -0.00323 114 12 C 1S 0.01017 0.03660 0.07344 0.00946 -0.00716 115 2S -0.01982 -0.07635 -0.14774 0.01599 0.00750 116 2PX 0.18253 -0.00839 -0.12421 0.01399 0.12108 117 2PY 0.00825 -0.05065 -0.15361 0.09104 0.02348 118 2PZ -0.15742 -0.15686 -0.18247 0.06286 -0.07217 119 3S -0.00235 -0.05279 -0.16227 -0.02055 0.01946 120 3PX 0.13406 0.00029 -0.05750 0.00536 0.08769 121 3PY 0.01792 -0.00610 -0.06276 0.01667 0.01807 122 3PZ -0.08768 -0.07189 -0.04943 0.00405 -0.04372 123 4XX 0.00647 0.00276 0.00709 -0.00163 0.00328 124 4YY 0.00018 0.01232 0.00174 -0.00546 0.00019 125 4ZZ -0.00511 -0.00900 0.00395 0.00805 -0.00416 126 4XY 0.00459 0.00024 -0.00387 0.00182 0.00308 127 4XZ 0.01200 -0.00174 -0.00221 0.00125 0.00835 128 4YZ -0.00393 0.00305 -0.00980 0.00542 -0.00080 129 13 C 1S -0.00800 -0.00176 -0.01007 0.00444 -0.00641 130 2S 0.01868 0.00610 0.02653 -0.01030 0.01375 131 2PX -0.01460 0.00155 0.04034 0.01306 -0.02222 132 2PY -0.00706 0.00385 -0.00505 -0.01033 -0.00644 133 2PZ 0.02311 0.01219 0.03951 -0.02961 0.01984 134 3S 0.07166 -0.00867 0.03255 0.01325 0.04952 135 3PX -0.00725 -0.01112 0.03981 0.00855 -0.01467 136 3PY -0.01741 0.00438 -0.01675 0.00847 -0.01147 137 3PZ 0.00501 0.00144 0.02931 -0.00547 0.00461 138 4XX 0.00870 0.00080 -0.00240 -0.00076 0.00586 139 4YY 0.00031 0.00172 0.00373 -0.00258 -0.00027 140 4ZZ -0.00969 -0.00408 -0.00456 0.00336 -0.00567 141 4XY 0.00075 -0.00158 -0.00273 -0.00144 0.00150 142 4XZ -0.00042 -0.00098 -0.00335 0.00060 0.00016 143 4YZ 0.00133 -0.00070 -0.00275 0.00064 0.00078 144 14 C 1S -0.00449 0.00369 -0.00385 0.01310 -0.00380 145 2S 0.01318 -0.00692 0.00531 -0.02269 0.00986 146 2PX 0.01475 -0.01711 0.00024 -0.06531 0.02459 147 2PY 0.01091 -0.01170 -0.02809 0.01719 0.01252 148 2PZ 0.01766 -0.01848 -0.00079 -0.04681 0.01384 149 3S 0.01192 -0.02743 0.02149 -0.06191 0.01099 150 3PX 0.00231 -0.02113 -0.00157 -0.03593 0.00871 151 3PY 0.02237 -0.00754 -0.02812 0.01390 0.01970 152 3PZ -0.00005 -0.01411 0.00023 -0.02411 0.00260 153 4XX -0.00104 -0.00096 0.00004 -0.00046 -0.00163 154 4YY 0.00171 0.00189 0.00034 0.00085 0.00143 155 4ZZ -0.00005 -0.00125 -0.00056 0.00166 0.00045 156 4XY 0.00063 0.00033 -0.00079 -0.00174 0.00133 157 4XZ 0.00073 -0.00126 -0.00052 -0.00292 0.00088 158 4YZ -0.00022 -0.00093 -0.00099 0.00025 -0.00013 159 15 C 1S -0.00517 0.01241 -0.00307 -0.00219 0.00079 160 2S 0.01248 -0.03302 0.00919 -0.01800 0.00484 161 2PX -0.02110 0.00145 0.00883 -0.00515 -0.02907 162 2PY -0.00682 0.03368 -0.00518 0.08499 0.00007 163 2PZ 0.01520 -0.03577 0.01473 0.04253 -0.00316 164 3S 0.03006 -0.02492 0.04787 -0.00699 0.00547 165 3PX -0.03302 -0.01266 0.01348 -0.02003 -0.02961 166 3PY -0.01632 -0.00507 -0.00176 0.02323 -0.00540 167 3PZ 0.02826 -0.02794 0.01868 0.02045 0.01331 168 4XX -0.00004 -0.00146 0.00054 -0.00182 -0.00032 169 4YY 0.00018 0.00989 -0.00142 0.00642 0.00066 170 4ZZ -0.00229 -0.00349 0.00131 -0.00234 -0.00169 171 4XY -0.00264 -0.00131 0.00153 -0.00039 -0.00147 172 4XZ 0.00707 -0.00076 -0.00333 -0.00340 0.00531 173 4YZ 0.00036 -0.00717 0.00061 -0.00410 0.00031 174 16 H 1S -0.00303 -0.04306 -0.02281 -0.06018 0.00165 175 2S -0.01688 -0.08409 -0.04849 -0.06560 -0.00208 176 17 H 1S 0.10763 -0.13135 0.20430 0.11163 0.03750 177 2S 0.10358 -0.11578 0.18746 0.05136 0.03640 178 18 H 1S -0.00095 0.03529 0.02659 -0.05395 -0.00252 179 2S -0.00975 0.07177 0.04540 -0.05132 -0.00957 180 19 H 1S -0.02816 -0.01506 -0.01740 0.02091 -0.01983 181 2S -0.07206 -0.02253 -0.02836 0.02506 -0.04661 182 20 H 1S 0.00219 0.00239 -0.00167 0.01612 0.00418 183 2S -0.00426 0.00404 0.00328 0.02477 -0.00014 184 21 H 1S -0.00154 0.03521 -0.00164 0.05322 0.00063 185 2S 0.00349 0.06911 -0.01170 0.05941 0.00552 186 22 H 1S -0.00671 -0.00025 -0.00058 0.02356 -0.01369 187 2S -0.02593 -0.00482 0.00548 0.02297 -0.02957 188 23 H 1S 0.03905 0.00245 -0.01315 -0.01502 0.03448 189 2S 0.03688 -0.00134 -0.01425 -0.01375 0.02834 106 107 108 109 110 106 3PY 0.05805 107 3PZ -0.01309 0.05816 108 4XX -0.00047 0.00024 0.00073 109 4YY 0.00303 0.00086 0.00012 0.00115 110 4ZZ -0.00273 -0.00117 0.00023 -0.00055 0.00110 111 4XY -0.00047 -0.00152 0.00013 0.00010 -0.00021 112 4XZ -0.00263 0.00329 -0.00011 -0.00028 0.00017 113 4YZ -0.00013 -0.00261 -0.00002 0.00006 -0.00015 114 12 C 1S 0.00664 0.00572 0.00197 0.00121 -0.00362 115 2S -0.01372 -0.03328 -0.00391 -0.00333 0.00683 116 2PX 0.00594 -0.06024 -0.00460 -0.00045 0.00425 117 2PY 0.00957 -0.05154 -0.00268 -0.01327 0.00905 118 2PZ -0.08827 -0.01035 -0.00488 -0.00352 -0.00331 119 3S -0.00713 -0.03123 -0.00338 -0.00245 0.00650 120 3PX 0.01719 -0.03952 -0.00206 -0.00142 0.00442 121 3PY 0.00191 -0.01564 -0.00127 -0.00390 0.00289 122 3PZ -0.04172 0.00712 -0.00047 -0.00120 -0.00262 123 4XX 0.00219 0.00056 0.00031 -0.00012 0.00007 124 4YY 0.00297 0.00071 -0.00004 0.00096 -0.00069 125 4ZZ -0.00397 0.00238 -0.00013 -0.00047 0.00016 126 4XY -0.00027 -0.00168 -0.00014 -0.00005 0.00002 127 4XZ 0.00080 -0.00240 -0.00008 -0.00026 0.00040 128 4YZ -0.00012 -0.00183 -0.00041 0.00008 -0.00032 129 13 C 1S -0.00522 -0.00358 -0.00080 0.00084 -0.00123 130 2S 0.00969 0.00673 0.00130 -0.00166 0.00202 131 2PX 0.01513 -0.00045 0.00055 -0.00297 0.00498 132 2PY 0.00586 0.00697 -0.00089 0.00122 -0.00142 133 2PZ 0.03845 0.01133 0.00258 -0.00318 0.00489 134 3S 0.02282 -0.00727 0.00150 -0.00463 0.00426 135 3PX 0.00355 0.00515 0.00067 -0.00173 0.00267 136 3PY 0.00722 0.00016 -0.00085 -0.00016 -0.00012 137 3PZ 0.01771 0.00544 0.00143 -0.00177 0.00201 138 4XX 0.00178 -0.00163 -0.00001 -0.00013 0.00034 139 4YY 0.00013 0.00133 0.00005 0.00035 -0.00027 140 4ZZ -0.00314 -0.00042 -0.00011 -0.00012 -0.00016 141 4XY -0.00105 0.00007 -0.00001 -0.00008 -0.00007 142 4XZ 0.00100 -0.00128 -0.00005 -0.00025 0.00033 143 4YZ -0.00167 -0.00106 -0.00009 -0.00006 -0.00005 144 14 C 1S 0.00348 -0.00236 -0.00035 -0.00016 0.00006 145 2S -0.00517 0.00299 0.00054 0.00029 -0.00012 146 2PX -0.01162 0.01823 0.00036 -0.00029 0.00036 147 2PY -0.00780 -0.01600 0.00008 -0.00184 0.00130 148 2PZ -0.02513 0.00412 0.00076 -0.00088 0.00025 149 3S -0.02381 0.01168 0.00171 0.00200 -0.00190 150 3PX -0.01073 0.01061 0.00035 -0.00052 0.00053 151 3PY 0.00106 -0.01567 -0.00006 -0.00223 0.00173 152 3PZ -0.01505 0.00319 0.00046 -0.00037 -0.00022 153 4XX -0.00205 0.00065 0.00006 0.00001 -0.00005 154 4YY 0.00180 0.00018 0.00000 -0.00009 0.00003 155 4ZZ 0.00058 -0.00151 -0.00007 0.00003 0.00008 156 4XY -0.00012 0.00093 -0.00001 0.00007 -0.00016 157 4XZ -0.00124 0.00014 0.00001 0.00004 -0.00002 158 4YZ -0.00139 -0.00026 -0.00005 0.00002 -0.00011 159 15 C 1S 0.00504 0.00764 -0.00014 -0.00101 -0.00001 160 2S -0.01555 -0.00396 0.00036 0.00208 -0.00008 161 2PX -0.01317 0.01655 0.00090 0.00238 -0.00204 162 2PY 0.04883 0.00308 -0.00028 -0.00429 0.00059 163 2PZ 0.01167 -0.04323 -0.00089 0.00262 0.00258 164 3S -0.01195 0.00647 0.00071 0.00177 0.00061 165 3PX -0.02141 0.02112 0.00118 0.00132 -0.00192 166 3PY 0.00733 0.00345 0.00002 -0.00120 -0.00061 167 3PZ 0.00759 -0.02030 -0.00014 -0.00025 0.00243 168 4XX -0.00178 0.00101 0.00010 -0.00014 0.00001 169 4YY 0.00506 -0.00003 -0.00018 -0.00003 -0.00025 170 4ZZ -0.00134 -0.00003 0.00002 0.00017 0.00009 171 4XY -0.00021 0.00093 0.00005 -0.00007 -0.00001 172 4XZ -0.00078 -0.00191 0.00005 0.00008 -0.00001 173 4YZ -0.00249 0.00173 0.00020 -0.00038 0.00028 174 16 H 1S -0.01990 0.00236 0.00081 0.00186 0.00087 175 2S -0.03591 0.00209 0.00147 -0.00152 0.00200 176 17 H 1S -0.03856 0.06087 -0.00204 -0.00398 0.00568 177 2S -0.02570 0.04162 0.00088 -0.00348 0.00601 178 18 H 1S 0.00017 0.01405 -0.00033 0.00812 -0.00390 179 2S 0.00649 0.02118 0.00003 0.00887 -0.00647 180 19 H 1S -0.02578 -0.00543 -0.00086 0.00025 -0.00164 181 2S -0.03336 -0.00233 -0.00103 0.00042 -0.00286 182 20 H 1S 0.01296 -0.00566 -0.00017 0.00009 0.00061 183 2S 0.01710 -0.00732 -0.00039 -0.00010 0.00099 184 21 H 1S 0.03275 0.00182 -0.00046 -0.00128 -0.00063 185 2S 0.04659 -0.00344 -0.00112 -0.00111 -0.00081 186 22 H 1S -0.00497 -0.00837 0.00027 -0.00023 0.00005 187 2S -0.00937 0.00073 0.00023 -0.00045 0.00039 188 23 H 1S 0.00226 -0.00079 0.00050 0.00001 -0.00025 189 2S 0.00082 -0.00005 0.00001 0.00008 0.00050 111 112 113 114 115 111 4XY 0.00077 112 4XZ -0.00002 0.00070 113 4YZ 0.00032 -0.00039 0.00134 114 12 C 1S -0.00128 -0.00125 -0.00482 2.05493 115 2S 0.00250 0.00243 0.00896 -0.06108 0.32601 116 2PX -0.00553 -0.00985 0.00406 -0.00137 -0.00135 117 2PY -0.00056 0.00317 -0.00230 0.00186 0.00372 118 2PZ 0.00434 0.00244 0.00890 -0.00409 0.00569 119 3S 0.00289 -0.00010 0.01073 -0.19676 0.28867 120 3PX -0.00490 -0.00561 0.00132 -0.00513 0.00814 121 3PY 0.00013 -0.00002 -0.00060 -0.00718 -0.00824 122 3PZ 0.00337 0.00237 0.00332 0.00797 -0.01693 123 4XX -0.00022 -0.00014 -0.00052 -0.01164 -0.01268 124 4YY 0.00013 -0.00045 0.00038 -0.01845 0.00165 125 4ZZ -0.00017 0.00046 -0.00038 -0.01376 -0.00746 126 4XY 0.00001 -0.00021 -0.00005 0.00144 -0.00305 127 4XZ 0.00009 0.00017 -0.00030 -0.00268 0.00572 128 4YZ 0.00014 -0.00007 0.00039 -0.00106 0.00231 129 13 C 1S -0.00009 -0.00097 0.00088 0.01244 -0.02357 130 2S 0.00010 0.00212 -0.00188 -0.02396 0.03949 131 2PX 0.00083 0.00441 -0.00293 -0.04789 0.10346 132 2PY -0.00141 -0.00173 0.00218 0.02376 -0.04950 133 2PZ 0.00066 0.00494 -0.00270 -0.04593 0.09408 134 3S -0.00151 0.00276 -0.00347 0.00573 0.02217 135 3PX -0.00010 0.00256 -0.00249 -0.00940 0.03226 136 3PY -0.00119 -0.00113 0.00223 0.00508 -0.00885 137 3PZ -0.00006 0.00265 -0.00177 -0.00844 0.03022 138 4XX -0.00024 -0.00028 -0.00002 -0.00124 0.00155 139 4YY 0.00006 -0.00006 0.00004 0.00066 -0.00218 140 4ZZ 0.00026 0.00023 0.00020 -0.00153 0.00225 141 4XY -0.00006 -0.00010 0.00004 0.00307 -0.00570 142 4XZ 0.00008 0.00020 0.00006 -0.00455 0.00898 143 4YZ -0.00005 -0.00018 0.00002 0.00296 -0.00534 144 14 C 1S -0.00019 -0.00011 -0.00014 -0.00188 0.00452 145 2S 0.00042 0.00015 0.00067 0.00482 -0.00915 146 2PX -0.00099 -0.00019 0.00117 0.00233 -0.01073 147 2PY 0.00100 0.00036 0.00007 -0.01008 0.02606 148 2PZ 0.00074 0.00048 0.00095 0.00332 -0.00980 149 3S 0.00316 0.00127 0.00103 -0.00249 -0.01275 150 3PX -0.00054 -0.00016 0.00135 -0.00056 -0.00524 151 3PY 0.00070 0.00043 0.00022 -0.00694 0.02183 152 3PZ 0.00025 0.00037 0.00098 -0.00007 -0.00677 153 4XX 0.00043 0.00007 -0.00011 0.00016 -0.00042 154 4YY -0.00006 -0.00001 0.00010 -0.00049 0.00081 155 4ZZ -0.00040 -0.00004 -0.00011 -0.00026 0.00065 156 4XY -0.00004 -0.00014 0.00020 0.00116 -0.00266 157 4XZ 0.00000 0.00002 -0.00009 0.00026 -0.00086 158 4YZ -0.00006 -0.00013 0.00019 0.00106 -0.00215 159 15 C 1S 0.00018 -0.00027 0.00211 -0.00459 0.00658 160 2S -0.00030 0.00062 -0.00444 0.00658 -0.01954 161 2PX 0.00906 0.00203 -0.00466 0.00370 -0.00844 162 2PY -0.00091 -0.00086 0.00633 -0.01012 0.02795 163 2PZ -0.00719 0.00004 -0.00605 -0.00313 0.01041 164 3S -0.00033 0.00094 -0.00699 0.02759 -0.02935 165 3PX 0.00702 0.00233 -0.00235 0.00343 -0.00830 166 3PY -0.00063 -0.00008 0.00322 -0.01020 0.00626 167 3PZ -0.00475 0.00025 -0.00246 -0.00252 0.00976 168 4XX 0.00025 0.00002 0.00016 -0.00044 -0.00028 169 4YY 0.00002 -0.00012 0.00015 -0.00079 0.00055 170 4ZZ -0.00023 -0.00001 0.00012 -0.00044 -0.00001 171 4XY -0.00017 0.00005 0.00015 0.00018 -0.00039 172 4XZ 0.00047 0.00007 -0.00009 0.00002 0.00048 173 4YZ 0.00009 0.00005 0.00029 -0.00037 0.00055 174 16 H 1S 0.00413 -0.00003 0.00776 -0.00745 0.01733 175 2S 0.00449 0.00047 0.00806 -0.01207 0.02472 176 17 H 1S -0.00595 0.00814 -0.01198 0.01303 -0.02812 177 2S -0.00552 0.00607 -0.01153 0.01856 -0.03297 178 18 H 1S 0.00110 -0.00250 0.00540 -0.05975 0.11313 179 2S 0.00127 -0.00294 0.00316 -0.01318 0.02654 180 19 H 1S 0.00076 -0.00061 0.00052 0.00836 -0.01923 181 2S 0.00152 -0.00015 0.00176 0.01324 -0.02578 182 20 H 1S -0.00118 -0.00007 -0.00062 -0.00412 0.01082 183 2S -0.00307 -0.00015 -0.00105 -0.00541 0.01200 184 21 H 1S -0.00001 -0.00045 0.00187 -0.00248 0.00754 185 2S -0.00060 -0.00118 0.00241 -0.00361 0.01354 186 22 H 1S 0.00205 0.00071 -0.00073 -0.00199 0.00839 187 2S 0.00214 0.00074 -0.00096 -0.00264 0.00790 188 23 H 1S -0.00095 -0.00152 0.00018 0.00784 -0.02317 189 2S -0.00209 -0.00261 0.00057 0.01198 -0.02844 116 117 118 119 120 116 2PX 0.34894 117 2PY -0.01258 0.41139 118 2PZ 0.03322 0.01965 0.39187 119 3S 0.04139 -0.00161 0.00464 0.29349 120 3PX 0.20160 0.02642 -0.03982 0.03133 0.13462 121 3PY 0.02143 0.13269 0.01206 0.00439 0.02085 122 3PZ -0.04362 -0.00315 0.16554 -0.02126 -0.05105 123 4XX 0.00008 0.00550 -0.00825 -0.01007 0.00215 124 4YY 0.00441 -0.02175 -0.00238 0.00408 0.00070 125 4ZZ -0.00382 0.00996 0.00779 -0.00795 -0.00300 126 4XY 0.00712 0.00232 0.00298 -0.00191 0.00336 127 4XZ 0.00068 0.00586 -0.00628 0.00466 0.00247 128 4YZ 0.00357 0.00095 0.01164 0.00247 0.00016 129 13 C 1S 0.03605 -0.02998 0.04417 0.00108 0.00169 130 2S -0.07417 0.05502 -0.09017 0.01379 -0.01259 131 2PX -0.10572 0.09324 -0.15607 0.06877 -0.04386 132 2PY 0.08845 -0.03189 0.07095 -0.03177 0.03958 133 2PZ -0.13904 0.08295 -0.13097 0.09341 -0.03896 134 3S -0.05708 0.11781 -0.11984 -0.00960 0.01348 135 3PX -0.05664 0.04712 -0.07740 0.01393 -0.02372 136 3PY 0.04984 0.00330 0.03351 -0.00118 0.02542 137 3PZ -0.07257 0.04278 -0.05940 0.02439 -0.02246 138 4XX 0.00791 0.00281 -0.00507 0.00362 0.00668 139 4YY 0.00159 -0.00988 0.00164 -0.00155 -0.00046 140 4ZZ -0.00636 0.00274 0.00848 -0.00028 -0.00567 141 4XY 0.00320 0.00243 0.00651 -0.00384 0.00178 142 4XZ -0.00379 0.00623 -0.00420 0.00794 -0.00102 143 4YZ 0.00633 0.00254 0.00393 -0.00519 0.00285 144 14 C 1S -0.00257 0.00948 -0.00507 0.00064 -0.00005 145 2S 0.01152 -0.01815 0.01179 -0.00690 0.00390 146 2PX 0.01515 -0.00543 0.01074 0.01495 0.01465 147 2PY -0.02638 0.03534 -0.01528 0.02631 -0.01498 148 2PZ 0.00895 -0.00623 0.01170 -0.01131 0.00689 149 3S -0.02501 -0.08000 0.03944 -0.00946 -0.02909 150 3PX 0.01173 -0.00077 0.01384 0.01044 0.00962 151 3PY -0.01113 0.05358 -0.01823 0.01954 -0.00004 152 3PZ 0.00007 -0.00805 0.01469 -0.00765 0.00018 153 4XX -0.00365 -0.00128 0.00196 -0.00068 -0.00402 154 4YY 0.00065 0.00189 -0.00247 0.00049 0.00173 155 4ZZ 0.00200 0.00081 -0.00116 0.00034 0.00215 156 4XY 0.00330 -0.00360 0.00442 -0.00074 0.00167 157 4XZ 0.00015 -0.00083 0.00124 -0.00067 0.00003 158 4YZ 0.00485 -0.00280 0.00362 -0.00239 0.00205 159 15 C 1S 0.00371 0.01012 -0.00313 0.02760 0.00344 160 2S -0.00847 -0.02795 0.01042 -0.02936 -0.00832 161 2PX -0.10395 -0.02501 0.03146 -0.01386 -0.09452 162 2PY 0.02507 0.03608 -0.01683 0.03316 0.02864 163 2PZ 0.03147 0.01682 -0.05690 -0.02658 0.04062 164 3S -0.01389 -0.03316 -0.02657 -0.04354 -0.01188 165 3PX -0.09454 -0.02860 0.04064 -0.01186 -0.08215 166 3PY 0.00785 -0.01048 0.02200 0.00696 0.00690 167 3PZ 0.02866 0.01663 -0.04660 -0.00805 0.03535 168 4XX -0.00117 -0.00089 0.00130 0.00016 -0.00161 169 4YY 0.00142 0.00117 -0.00177 0.00058 0.00113 170 4ZZ 0.00073 -0.00036 0.00002 0.00039 0.00100 171 4XY -0.00017 -0.00082 0.00109 -0.00050 0.00039 172 4XZ -0.00135 0.00009 0.00096 0.00045 -0.00136 173 4YZ 0.00099 0.00066 0.00217 0.00199 0.00057 174 16 H 1S -0.00073 0.01536 0.03355 0.03976 -0.00069 175 2S -0.00396 0.03065 0.06995 0.04600 -0.00681 176 17 H 1S -0.00994 -0.00382 -0.04386 -0.05138 0.00536 177 2S -0.02489 0.00037 -0.09601 -0.05570 0.00628 178 18 H 1S 0.03566 -0.26354 -0.01522 0.11156 0.00247 179 2S 0.02581 -0.24292 0.00121 0.03261 -0.00817 180 19 H 1S 0.00781 -0.00216 0.03480 -0.03973 -0.00862 181 2S -0.00588 -0.01065 0.08286 -0.04433 -0.02830 182 20 H 1S -0.00465 0.01090 -0.01587 0.01435 0.00147 183 2S -0.00031 0.02099 -0.02862 0.01288 0.01138 184 21 H 1S 0.00733 0.00905 -0.00837 0.00683 0.00886 185 2S 0.02067 0.02463 -0.02720 0.01579 0.02053 186 22 H 1S -0.02436 0.00437 -0.00381 -0.00715 -0.02214 187 2S -0.03232 0.01229 -0.00476 -0.00385 -0.02881 188 23 H 1S 0.02370 -0.00467 0.01467 -0.01004 0.02696 189 2S 0.06285 -0.00793 0.01758 -0.00441 0.04471 121 122 123 124 125 121 3PY 0.05433 122 3PZ -0.00137 0.08687 123 4XX 0.00209 -0.00292 0.00127 124 4YY -0.00642 -0.00124 -0.00040 0.00185 125 4ZZ 0.00273 0.00383 0.00022 -0.00083 0.00134 126 4XY 0.00167 0.00000 0.00012 -0.00016 0.00014 127 4XZ 0.00207 -0.00273 0.00009 -0.00034 -0.00007 128 4YZ 0.00083 0.00367 -0.00033 0.00008 0.00006 129 13 C 1S -0.00483 0.00524 -0.00217 0.00156 -0.00144 130 2S 0.01502 -0.01806 0.00325 -0.00345 0.00169 131 2PX 0.00852 -0.05917 -0.00835 -0.00282 0.00376 132 2PY -0.01132 0.02976 -0.00373 0.00945 -0.00316 133 2PZ 0.01734 -0.04189 0.00581 -0.00289 -0.00993 134 3S 0.02719 -0.03147 0.00542 -0.00724 0.00264 135 3PX 0.00357 -0.02816 -0.00303 -0.00228 0.00258 136 3PY -0.00175 0.00868 -0.00205 0.00365 -0.00115 137 3PZ 0.00471 -0.01696 0.00314 -0.00214 -0.00367 138 4XX 0.00209 -0.00403 0.00072 -0.00025 -0.00050 139 4YY -0.00350 0.00121 -0.00030 0.00084 -0.00035 140 4ZZ 0.00007 0.00431 -0.00057 -0.00041 0.00080 141 4XY 0.00226 0.00329 0.00043 -0.00024 0.00003 142 4XZ 0.00120 -0.00202 -0.00031 -0.00014 -0.00018 143 4YZ 0.00178 0.00106 -0.00007 -0.00018 0.00051 144 14 C 1S 0.00297 -0.00497 0.00045 -0.00142 0.00046 145 2S -0.00873 0.00965 -0.00095 0.00319 -0.00115 146 2PX 0.02170 0.02705 -0.00047 0.00069 -0.00134 147 2PY 0.01261 -0.01785 0.00244 -0.00808 0.00239 148 2PZ 0.01255 0.01019 -0.00109 0.00084 -0.00022 149 3S -0.02681 0.03638 -0.00264 0.00575 -0.00201 150 3PX 0.01197 0.01674 0.00002 -0.00023 -0.00031 151 3PY 0.01613 -0.01327 0.00159 -0.00556 0.00155 152 3PZ 0.00303 0.01048 -0.00061 0.00032 0.00032 153 4XX 0.00000 0.00059 -0.00003 -0.00010 0.00014 154 4YY 0.00037 -0.00042 0.00006 0.00009 -0.00005 155 4ZZ -0.00033 -0.00125 0.00010 -0.00023 0.00002 156 4XY 0.00002 0.00246 0.00019 0.00016 -0.00019 157 4XZ 0.00076 0.00127 -0.00006 0.00006 -0.00004 158 4YZ -0.00053 0.00114 -0.00022 0.00012 0.00025 159 15 C 1S 0.01021 -0.00253 -0.00044 -0.00079 -0.00044 160 2S -0.00627 0.00978 -0.00028 0.00055 -0.00001 161 2PX -0.00785 0.02866 -0.00117 0.00141 0.00073 162 2PY -0.01048 -0.01665 0.00089 -0.00117 0.00036 163 2PZ -0.02201 -0.04661 0.00130 -0.00176 0.00002 164 3S -0.00697 -0.00803 0.00016 0.00058 0.00039 165 3PX -0.00689 0.03537 -0.00161 0.00113 0.00100 166 3PY -0.01224 0.00961 -0.00008 0.00026 0.00042 167 3PZ -0.00962 -0.03039 0.00069 -0.00130 0.00006 168 4XX 0.00008 0.00069 0.00004 -0.00005 0.00011 169 4YY -0.00026 -0.00130 -0.00005 0.00037 -0.00018 170 4ZZ -0.00042 0.00006 0.00011 -0.00018 0.00007 171 4XY -0.00061 0.00089 -0.00008 0.00010 0.00000 172 4XZ 0.00046 0.00148 -0.00005 -0.00001 -0.00011 173 4YZ 0.00084 0.00190 -0.00002 -0.00011 0.00007 174 16 H 1S 0.00619 0.02891 -0.00008 -0.00252 0.00052 175 2S 0.01435 0.04556 -0.00094 -0.00366 0.00154 176 17 H 1S -0.00707 -0.01815 0.00274 -0.00556 0.00659 177 2S -0.00968 -0.03606 0.00426 -0.00527 0.00408 178 18 H 1S -0.08502 -0.01081 -0.00811 0.01662 -0.01016 179 2S -0.07297 0.00333 -0.00547 0.01575 -0.00812 180 19 H 1S 0.00045 0.01726 -0.00315 -0.00269 0.00875 181 2S -0.00503 0.03715 -0.00458 -0.00207 0.00871 182 20 H 1S -0.00439 -0.00935 0.00148 -0.00152 -0.00049 183 2S -0.00184 -0.01854 0.00239 -0.00248 -0.00056 184 21 H 1S -0.00887 -0.00707 0.00003 0.00087 -0.00035 185 2S -0.00299 -0.01990 0.00000 0.00156 -0.00131 186 22 H 1S -0.00996 -0.01260 -0.00032 -0.00102 0.00150 187 2S -0.00251 -0.01210 -0.00043 -0.00202 0.00252 188 23 H 1S 0.01210 0.00690 0.00852 -0.00239 -0.00292 189 2S 0.01396 -0.00203 0.00744 -0.00166 -0.00322 126 127 128 129 130 126 4XY 0.00038 127 4XZ 0.00002 0.00090 128 4YZ 0.00024 -0.00012 0.00071 129 13 C 1S 0.00239 -0.00437 0.00280 2.05093 130 2S -0.00462 0.00808 -0.00538 -0.05356 0.30675 131 2PX -0.00336 0.00314 -0.00632 0.00216 -0.00247 132 2PY -0.00343 -0.00565 -0.00256 0.00197 -0.00049 133 2PZ -0.00554 0.00345 -0.00441 0.00106 -0.00015 134 3S -0.00422 0.01029 -0.00641 -0.18822 0.28344 135 3PX -0.00160 0.00109 -0.00361 -0.00084 -0.00408 136 3PY -0.00156 -0.00312 -0.00078 -0.00045 -0.00297 137 3PZ -0.00259 0.00117 -0.00221 0.00065 -0.00480 138 4XX 0.00023 0.00024 0.00007 -0.01716 -0.00165 139 4YY -0.00017 -0.00032 -0.00012 -0.01550 -0.00526 140 4ZZ 0.00011 -0.00005 0.00032 -0.01720 -0.00155 141 4XY 0.00014 -0.00001 0.00019 -0.00095 0.00184 142 4XZ -0.00017 0.00018 -0.00010 0.00087 -0.00221 143 4YZ 0.00025 0.00001 0.00011 -0.00108 0.00202 144 14 C 1S 0.00079 0.00011 0.00080 0.01005 -0.01959 145 2S -0.00142 -0.00021 -0.00154 -0.01959 0.03093 146 2PX -0.00047 0.00108 -0.00075 -0.00332 0.00746 147 2PY 0.00547 0.00207 0.00493 0.06220 -0.12851 148 2PZ -0.00059 0.00078 -0.00059 -0.00194 0.00416 149 3S -0.00197 -0.00035 -0.00156 0.00743 0.01043 150 3PX -0.00015 0.00028 -0.00036 -0.00123 0.00546 151 3PY 0.00250 0.00257 0.00195 0.01339 -0.04076 152 3PZ -0.00042 0.00025 -0.00007 -0.00141 0.00468 153 4XX 0.00020 -0.00013 0.00011 0.00213 -0.00499 154 4YY -0.00026 0.00024 -0.00023 -0.00691 0.01194 155 4ZZ 0.00012 0.00004 0.00014 0.00191 -0.00471 156 4XY 0.00005 -0.00006 0.00017 -0.00028 0.00034 157 4XZ -0.00001 0.00006 -0.00001 -0.00003 0.00021 158 4YZ 0.00011 -0.00007 0.00011 -0.00016 0.00014 159 15 C 1S -0.00018 0.00002 0.00037 -0.00188 0.00482 160 2S 0.00039 0.00047 -0.00055 0.00452 -0.00915 161 2PX 0.00017 -0.00135 -0.00098 -0.00258 0.01152 162 2PY -0.00082 -0.00009 0.00066 -0.00947 0.01815 163 2PZ -0.00109 0.00096 -0.00217 -0.00507 0.01180 164 3S 0.00050 0.00045 -0.00199 0.00063 -0.00690 165 3PX -0.00039 -0.00136 -0.00057 -0.00005 0.00391 166 3PY -0.00061 -0.00046 0.00084 -0.00297 0.00873 167 3PZ -0.00089 0.00148 -0.00190 -0.00497 0.00965 168 4XX 0.00008 -0.00005 0.00002 0.00045 -0.00095 169 4YY -0.00010 -0.00001 0.00011 -0.00142 0.00319 170 4ZZ 0.00000 -0.00011 -0.00007 0.00046 -0.00115 171 4XY -0.00018 -0.00011 -0.00008 -0.00079 0.00142 172 4XZ 0.00011 0.00039 0.00003 0.00011 -0.00021 173 4YZ -0.00008 -0.00003 -0.00021 -0.00080 0.00154 174 16 H 1S -0.00010 -0.00007 -0.00104 -0.00076 0.00121 175 2S -0.00001 -0.00003 -0.00036 -0.00031 0.00002 176 17 H 1S -0.00010 0.00402 -0.00406 -0.00724 0.01592 177 2S -0.00095 0.00382 -0.00629 -0.00969 0.02215 178 18 H 1S -0.00237 -0.00185 0.00063 0.01192 -0.02350 179 2S -0.00162 -0.00344 0.00082 0.01495 -0.02651 180 19 H 1S 0.00196 0.00197 0.00112 -0.05232 0.10153 181 2S 0.00230 -0.00141 0.00287 -0.00563 0.02059 182 20 H 1S 0.00075 0.00039 0.00062 0.00750 -0.01927 183 2S 0.00054 0.00039 0.00067 0.00828 -0.01896 184 21 H 1S -0.00061 -0.00011 0.00036 -0.00735 0.01455 185 2S -0.00078 0.00002 0.00046 -0.00920 0.01851 186 22 H 1S 0.00086 -0.00039 0.00054 0.00849 -0.02092 187 2S 0.00114 -0.00120 0.00035 0.01082 -0.02314 188 23 H 1S 0.00078 0.00298 0.00156 -0.05287 0.10266 189 2S 0.00205 0.00037 0.00201 -0.00681 0.02188 131 132 133 134 135 131 2PX 0.39947 132 2PY 0.00273 0.38112 133 2PZ -0.00826 0.00398 0.40014 134 3S 0.02738 0.00449 0.02952 0.31660 135 3PX 0.18488 0.00135 0.00023 0.01342 0.08894 136 3PY 0.00883 0.17478 0.00087 0.00454 0.00399 137 3PZ 0.00274 0.00166 0.17903 0.01442 0.00470 138 4XX -0.01425 -0.00838 0.01102 0.00061 -0.00655 139 4YY 0.00119 0.01525 0.00028 -0.00513 0.00060 140 4ZZ 0.00942 -0.01006 -0.01441 -0.00144 0.00412 141 4XY -0.01373 -0.00047 0.00100 0.00145 -0.00648 142 4XZ 0.01147 0.00052 0.00894 -0.00055 0.00512 143 4YZ 0.00120 -0.00053 -0.01458 0.00172 0.00046 144 14 C 1S -0.00334 -0.06220 -0.00195 0.00743 -0.00123 145 2S 0.00749 0.12851 0.00418 0.01043 0.00547 146 2PX 0.00232 0.00257 0.00518 0.00697 -0.00956 147 2PY -0.00264 -0.31517 0.00032 -0.12405 0.00028 148 2PZ 0.00518 -0.00038 0.00449 0.00172 0.00000 149 3S 0.00701 0.12405 0.00173 -0.02347 0.00318 150 3PX -0.00954 -0.00031 -0.00001 0.00318 -0.00936 151 3PY 0.01497 -0.14740 0.00992 -0.02728 0.00757 152 3PZ -0.00255 -0.00429 -0.00656 0.00286 -0.00269 153 4XX 0.00014 -0.00739 -0.00084 -0.00733 0.00053 154 4YY -0.00050 0.00832 -0.00005 0.01334 -0.00060 155 4ZZ -0.00084 -0.00779 -0.00006 -0.00345 -0.00042 156 4XY -0.01106 0.00012 0.00061 0.00013 -0.00558 157 4XZ -0.00040 -0.00087 -0.00033 -0.00019 -0.00055 158 4YZ 0.00058 -0.00013 -0.01102 0.00030 0.00002 159 15 C 1S 0.00233 0.01008 0.00332 -0.00249 -0.00056 160 2S -0.01074 -0.02605 -0.00980 -0.01274 -0.00525 161 2PX 0.01517 0.02639 0.00895 -0.02495 0.01175 162 2PY 0.00543 0.03533 0.00623 0.08000 0.00077 163 2PZ 0.01074 0.01527 0.01170 0.03943 0.01384 164 3S 0.01493 -0.02630 -0.01128 -0.00944 0.01044 165 3PX 0.01466 0.01498 0.00689 -0.02904 0.00963 166 3PY -0.02169 0.01261 -0.01257 0.02681 -0.01197 167 3PZ 0.02706 0.01784 0.01018 0.03636 0.01674 168 4XX -0.00047 -0.00243 -0.00109 -0.00265 0.00002 169 4YY 0.00069 0.00808 0.00084 0.00575 -0.00022 170 4ZZ -0.00134 -0.00239 -0.00022 -0.00201 -0.00032 171 4XY 0.00048 0.00547 0.00059 0.00198 0.00015 172 4XZ 0.00108 -0.00207 0.00078 -0.00035 0.00028 173 4YZ 0.00075 0.00493 0.00059 0.00156 0.00036 174 16 H 1S 0.00236 0.00106 0.00145 0.00394 0.00101 175 2S -0.00181 0.00123 -0.00429 0.00086 -0.00221 176 17 H 1S 0.02366 -0.01142 0.02601 0.04113 0.02444 177 2S 0.04595 -0.01668 0.05318 0.05161 0.03545 178 18 H 1S -0.02590 0.03152 -0.02255 -0.07035 -0.02243 179 2S -0.05279 0.05874 -0.04428 -0.07135 -0.03188 180 19 H 1S 0.05702 -0.09043 -0.24609 0.07881 0.02312 181 2S 0.05732 -0.07745 -0.22659 -0.00346 0.02450 182 20 H 1S -0.00768 -0.02963 0.02137 -0.02030 -0.00206 183 2S -0.02007 -0.05420 0.03577 -0.01041 -0.00787 184 21 H 1S 0.00328 0.03619 0.00280 0.04866 -0.00061 185 2S 0.01493 0.05934 0.01380 0.05329 0.00390 186 22 H 1S 0.02233 -0.02680 -0.00813 -0.03329 0.01771 187 2S 0.03249 -0.05106 -0.01880 -0.03854 0.02212 188 23 H 1S -0.24471 -0.08045 0.06947 0.08698 -0.11388 189 2S -0.21798 -0.06585 0.06407 0.00977 -0.09998 136 137 138 139 140 136 3PY 0.08740 137 3PZ 0.00054 0.08364 138 4XX -0.00340 0.00440 0.00161 139 4YY 0.00599 0.00026 -0.00038 0.00123 140 4ZZ -0.00421 -0.00604 -0.00066 -0.00029 0.00156 141 4XY -0.00089 0.00022 0.00053 -0.00020 -0.00031 142 4XZ 0.00077 0.00403 -0.00012 0.00003 0.00001 143 4YZ -0.00034 -0.00671 -0.00036 -0.00016 0.00052 144 14 C 1S -0.01339 -0.00141 0.00213 -0.00691 0.00191 145 2S 0.04076 0.00469 -0.00499 0.01194 -0.00471 146 2PX -0.01500 -0.00257 0.00014 -0.00050 -0.00084 147 2PY -0.14739 0.00426 0.00739 -0.00832 0.00779 148 2PZ -0.00995 -0.00656 -0.00084 -0.00006 -0.00005 149 3S 0.02727 0.00286 -0.00733 0.01334 -0.00345 150 3PX -0.00758 -0.00270 0.00053 -0.00060 -0.00042 151 3PY -0.06679 0.00690 0.00364 -0.00464 0.00364 152 3PZ -0.00692 -0.00628 -0.00072 -0.00028 0.00062 153 4XX -0.00364 -0.00072 0.00003 -0.00009 0.00031 154 4YY 0.00464 -0.00028 -0.00009 -0.00007 -0.00023 155 4ZZ -0.00364 0.00061 0.00031 -0.00023 0.00014 156 4XY -0.00025 -0.00008 0.00041 -0.00008 -0.00029 157 4XZ -0.00122 -0.00054 -0.00002 -0.00008 0.00004 158 4YZ 0.00018 -0.00516 -0.00030 -0.00007 0.00041 159 15 C 1S 0.00694 -0.00008 0.00016 -0.00049 -0.00026 160 2S -0.02183 -0.00678 -0.00041 0.00081 0.00065 161 2PX 0.01115 0.00009 -0.00365 0.00065 0.00200 162 2PY 0.05357 0.00806 0.00128 -0.00189 -0.00081 163 2PZ 0.01823 0.01469 0.00196 -0.00247 -0.00116 164 3S -0.01954 -0.00763 -0.00068 0.00049 0.00034 165 3PX 0.00004 0.00019 -0.00403 0.00173 0.00215 166 3PY 0.01613 -0.00304 0.00000 -0.00037 0.00033 167 3PZ 0.01327 0.01047 0.00058 -0.00042 -0.00125 168 4XX -0.00159 -0.00061 -0.00003 0.00006 0.00010 169 4YY 0.00556 0.00032 -0.00010 0.00009 -0.00023 170 4ZZ -0.00155 0.00032 0.00014 -0.00005 0.00001 171 4XY 0.00250 0.00042 -0.00020 0.00026 -0.00012 172 4XZ -0.00257 0.00025 -0.00013 0.00024 0.00004 173 4YZ 0.00195 0.00007 -0.00011 0.00023 -0.00014 174 16 H 1S 0.00013 -0.00072 -0.00012 -0.00007 0.00081 175 2S -0.00083 -0.00433 -0.00076 -0.00031 0.00188 176 17 H 1S -0.01411 0.01728 0.00073 0.00006 -0.00217 177 2S -0.01672 0.03123 0.00122 -0.00009 -0.00316 178 18 H 1S 0.00898 -0.01992 -0.00107 0.00654 -0.00226 179 2S 0.01737 -0.02753 -0.00228 0.00714 -0.00258 180 19 H 1S -0.04111 -0.11026 -0.00782 -0.00511 0.01314 181 2S -0.03434 -0.09887 -0.00873 -0.00338 0.01364 182 20 H 1S -0.01691 0.01669 0.00168 0.00191 -0.00098 183 2S -0.02234 0.02285 0.00396 -0.00144 -0.00103 184 21 H 1S 0.03681 0.00266 -0.00016 -0.00012 -0.00079 185 2S 0.04916 0.00734 0.00001 0.00026 -0.00199 186 22 H 1S -0.01207 -0.00087 -0.00159 0.00270 0.00161 187 2S -0.01847 -0.00801 -0.00111 -0.00043 0.00325 188 23 H 1S -0.04154 0.02492 0.01313 -0.00579 -0.00706 189 2S -0.03169 0.02280 0.01314 -0.00444 -0.00742 141 142 143 144 145 141 4XY 0.00089 142 4XZ -0.00040 0.00065 143 4YZ 0.00001 -0.00032 0.00095 144 14 C 1S 0.00027 -0.00003 0.00016 2.05093 145 2S -0.00034 0.00021 -0.00014 -0.05356 0.30675 146 2PX 0.01106 -0.00040 -0.00058 0.00216 -0.00247 147 2PY 0.00012 0.00087 -0.00014 -0.00197 0.00050 148 2PZ -0.00061 -0.00033 0.01102 0.00106 -0.00015 149 3S -0.00012 -0.00019 -0.00030 -0.18822 0.28345 150 3PX 0.00558 -0.00054 -0.00002 -0.00085 -0.00408 151 3PY -0.00026 0.00122 0.00018 0.00045 0.00297 152 3PZ 0.00008 -0.00054 0.00516 0.00065 -0.00479 153 4XX -0.00041 -0.00002 0.00030 -0.01716 -0.00165 154 4YY 0.00008 -0.00008 0.00007 -0.01550 -0.00526 155 4ZZ 0.00029 0.00004 -0.00041 -0.01720 -0.00155 156 4XY 0.00073 -0.00033 -0.00011 0.00095 -0.00184 157 4XZ 0.00033 -0.00005 0.00025 0.00087 -0.00221 158 4YZ -0.00011 -0.00025 0.00079 0.00108 -0.00202 159 15 C 1S -0.00116 0.00026 -0.00106 0.01244 -0.02396 160 2S 0.00266 -0.00086 0.00215 -0.02357 0.03949 161 2PX -0.00330 0.00015 -0.00485 0.03607 -0.07421 162 2PY -0.00360 0.00083 -0.00279 0.02997 -0.05499 163 2PZ -0.00442 0.00124 -0.00362 0.04416 -0.09016 164 3S 0.00074 -0.00067 0.00238 0.00108 0.01380 165 3PX -0.00167 0.00002 -0.00205 0.00169 -0.01259 166 3PY 0.00002 -0.00076 -0.00053 0.00483 -0.01501 167 3PZ -0.00246 0.00127 -0.00114 0.00524 -0.01806 168 4XX -0.00019 -0.00006 0.00022 -0.00217 0.00325 169 4YY -0.00016 0.00006 -0.00012 0.00156 -0.00345 170 4ZZ 0.00019 -0.00004 -0.00025 -0.00143 0.00169 171 4XY 0.00005 0.00001 0.00011 -0.00238 0.00462 172 4XZ 0.00006 0.00006 0.00007 -0.00437 0.00809 173 4YZ 0.00017 0.00001 0.00011 -0.00280 0.00538 174 16 H 1S 0.00086 0.00019 0.00072 -0.00724 0.01592 175 2S 0.00188 0.00024 0.00174 -0.00969 0.02215 176 17 H 1S -0.00056 -0.00042 -0.00069 -0.00076 0.00122 177 2S -0.00134 0.00063 -0.00166 -0.00031 0.00002 178 18 H 1S -0.00353 -0.00070 -0.00328 -0.00735 0.01455 179 2S -0.00143 -0.00284 -0.00149 -0.00920 0.01851 180 19 H 1S -0.00170 -0.00471 0.01046 0.00750 -0.01927 181 2S -0.00232 -0.00364 0.00945 0.00827 -0.01896 182 20 H 1S 0.00207 0.00076 -0.00760 -0.05232 0.10153 183 2S 0.00259 0.00070 -0.00746 -0.00563 0.02059 184 21 H 1S -0.00162 0.00031 -0.00123 0.01192 -0.02350 185 2S -0.00254 0.00110 -0.00178 0.01495 -0.02651 186 22 H 1S -0.00756 0.00077 0.00233 -0.05287 0.10266 187 2S -0.00705 0.00066 0.00265 -0.00681 0.02188 188 23 H 1S 0.00990 -0.00625 -0.00220 0.00849 -0.02092 189 2S 0.00888 -0.00502 -0.00252 0.01083 -0.02314 146 147 148 149 150 146 2PX 0.39946 147 2PY -0.00273 0.38112 148 2PZ -0.00826 -0.00398 0.40015 149 3S 0.02740 -0.00449 0.02951 0.31665 150 3PX 0.18488 -0.00135 0.00022 0.01344 0.08895 151 3PY -0.00883 0.17478 -0.00087 -0.00454 -0.00399 152 3PZ 0.00274 -0.00166 0.17902 0.01442 0.00470 153 4XX -0.01423 0.00838 0.01103 0.00061 -0.00654 154 4YY 0.00118 -0.01525 0.00027 -0.00513 0.00060 155 4ZZ 0.00941 0.01006 -0.01441 -0.00144 0.00411 156 4XY 0.01373 -0.00048 -0.00100 -0.00145 0.00648 157 4XZ 0.01148 -0.00052 0.00893 -0.00055 0.00512 158 4YZ -0.00121 -0.00053 0.01458 -0.00172 -0.00046 159 15 C 1S -0.04791 -0.02373 -0.04592 0.00574 -0.00940 160 2S 0.10350 0.04945 0.09405 0.02216 0.03227 161 2PX -0.10585 -0.08843 -0.13906 -0.05717 -0.05672 162 2PY -0.09322 -0.03182 -0.08287 -0.11778 -0.04711 163 2PZ -0.15611 -0.07088 -0.13092 -0.11982 -0.07741 164 3S 0.06881 0.03173 0.09340 -0.00961 0.01392 165 3PX -0.04390 -0.03957 -0.03898 0.01346 -0.02375 166 3PY -0.00852 -0.01130 -0.01734 -0.02718 -0.00356 167 3PZ -0.05918 -0.02974 -0.04187 -0.03145 -0.02816 168 4XX -0.00835 0.00373 0.00582 0.00542 -0.00302 169 4YY -0.00282 -0.00944 -0.00290 -0.00724 -0.00228 170 4ZZ 0.00375 0.00316 -0.00993 0.00263 0.00258 171 4XY 0.00337 -0.00344 0.00553 0.00421 0.00160 172 4XZ 0.00315 0.00565 0.00345 0.01030 0.00109 173 4YZ 0.00632 -0.00256 0.00441 0.00641 0.00361 174 16 H 1S 0.02367 0.01141 0.02600 0.04112 0.02444 175 2S 0.04597 0.01667 0.05317 0.05161 0.03546 176 17 H 1S 0.00236 -0.00106 0.00145 0.00393 0.00100 177 2S -0.00181 -0.00123 -0.00429 0.00085 -0.00221 178 18 H 1S 0.00327 -0.03619 0.00279 0.04866 -0.00062 179 2S 0.01492 -0.05935 0.01379 0.05329 0.00390 180 19 H 1S -0.00768 0.02963 0.02138 -0.02028 -0.00205 181 2S -0.02008 0.05420 0.03578 -0.01038 -0.00787 182 20 H 1S 0.05697 0.09046 -0.24609 0.07882 0.02310 183 2S 0.05726 0.07747 -0.22660 -0.00345 0.02448 184 21 H 1S -0.02591 -0.03150 -0.02255 -0.07035 -0.02244 185 2S -0.05281 -0.05871 -0.04426 -0.07135 -0.03189 186 22 H 1S -0.24467 0.08050 0.06956 0.08698 -0.11387 187 2S -0.21795 0.06589 0.06414 0.00976 -0.09997 188 23 H 1S 0.02234 0.02680 -0.00813 -0.03330 0.01771 189 2S 0.03250 0.05106 -0.01877 -0.03857 0.02211 151 152 153 154 155 151 3PY 0.08741 152 3PZ -0.00054 0.08364 153 4XX 0.00340 0.00441 0.00161 154 4YY -0.00599 0.00025 -0.00038 0.00123 155 4ZZ 0.00421 -0.00604 -0.00066 -0.00029 0.00156 156 4XY -0.00089 -0.00022 -0.00053 0.00020 0.00031 157 4XZ -0.00077 0.00403 -0.00012 0.00003 0.00001 158 4YZ -0.00034 0.00671 0.00036 0.00016 -0.00052 159 15 C 1S -0.00508 -0.00844 -0.00124 0.00066 -0.00153 160 2S 0.00883 0.03021 0.00156 -0.00218 0.00225 161 2PX -0.04981 -0.07260 0.00790 0.00160 -0.00636 162 2PY 0.00333 -0.04274 -0.00282 0.00988 -0.00273 163 2PZ -0.03348 -0.05937 -0.00508 0.00164 0.00848 164 3S 0.00117 0.02437 0.00363 -0.00155 -0.00028 165 3PX -0.02540 -0.02247 0.00668 -0.00045 -0.00567 166 3PY -0.00174 -0.00469 -0.00209 0.00350 -0.00006 167 3PZ -0.00868 -0.01694 -0.00403 0.00122 0.00431 168 4XX 0.00205 0.00314 0.00072 -0.00030 -0.00057 169 4YY -0.00365 -0.00214 -0.00025 0.00084 -0.00041 170 4ZZ 0.00115 -0.00367 -0.00050 -0.00035 0.00080 171 4XY -0.00156 0.00259 -0.00023 0.00017 -0.00011 172 4XZ 0.00312 0.00117 0.00024 -0.00032 -0.00005 173 4YZ -0.00078 0.00221 -0.00007 0.00012 -0.00032 174 16 H 1S 0.01410 0.01727 0.00073 0.00006 -0.00217 175 2S 0.01671 0.03122 0.00122 -0.00009 -0.00316 176 17 H 1S -0.00013 -0.00072 -0.00013 -0.00007 0.00081 177 2S 0.00083 -0.00434 -0.00076 -0.00031 0.00187 178 18 H 1S -0.03681 0.00265 -0.00016 -0.00012 -0.00078 179 2S -0.04916 0.00733 0.00001 0.00025 -0.00199 180 19 H 1S 0.01691 0.01670 0.00168 0.00190 -0.00097 181 2S 0.02234 0.02287 0.00396 -0.00145 -0.00103 182 20 H 1S 0.04112 -0.11025 -0.00783 -0.00511 0.01314 183 2S 0.03435 -0.09887 -0.00873 -0.00337 0.01364 184 21 H 1S -0.00897 -0.01991 -0.00107 0.00654 -0.00226 185 2S -0.01735 -0.02752 -0.00228 0.00714 -0.00258 186 22 H 1S 0.04156 0.02496 0.01312 -0.00578 -0.00705 187 2S 0.03171 0.02283 0.01314 -0.00444 -0.00741 188 23 H 1S 0.01206 -0.00087 -0.00159 0.00270 0.00160 189 2S 0.01847 -0.00802 -0.00110 -0.00044 0.00324 156 157 158 159 160 156 4XY 0.00089 157 4XZ 0.00040 0.00065 158 4YZ 0.00001 0.00032 0.00095 159 15 C 1S -0.00307 -0.00456 -0.00296 2.05494 160 2S 0.00569 0.00898 0.00534 -0.06108 0.32600 161 2PX -0.00321 -0.00380 -0.00633 -0.00137 -0.00135 162 2PY 0.00244 -0.00623 0.00254 -0.00186 -0.00372 163 2PZ -0.00650 -0.00419 -0.00393 -0.00409 0.00570 164 3S 0.00384 0.00794 0.00518 -0.19679 0.28870 165 3PX -0.00178 -0.00103 -0.00284 -0.00513 0.00815 166 3PY 0.00226 -0.00120 0.00179 0.00719 0.00823 167 3PZ -0.00329 -0.00202 -0.00106 0.00797 -0.01694 168 4XX -0.00043 -0.00031 0.00007 -0.01165 -0.01268 169 4YY 0.00024 -0.00014 0.00018 -0.01845 0.00165 170 4ZZ -0.00003 -0.00018 -0.00051 -0.01376 -0.00746 171 4XY 0.00014 0.00017 0.00025 -0.00144 0.00305 172 4XZ 0.00001 0.00018 -0.00001 -0.00268 0.00572 173 4YZ 0.00019 0.00010 0.00011 0.00106 -0.00231 174 16 H 1S 0.00056 -0.00043 0.00069 0.01303 -0.02811 175 2S 0.00134 0.00063 0.00166 0.01856 -0.03297 176 17 H 1S -0.00086 0.00019 -0.00072 -0.00745 0.01733 177 2S -0.00188 0.00024 -0.00174 -0.01207 0.02472 178 18 H 1S 0.00162 0.00031 0.00123 -0.00248 0.00754 179 2S 0.00254 0.00110 0.00178 -0.00361 0.01354 180 19 H 1S -0.00208 0.00076 0.00760 -0.00412 0.01081 181 2S -0.00260 0.00070 0.00746 -0.00540 0.01200 182 20 H 1S 0.00170 -0.00470 -0.01047 0.00836 -0.01923 183 2S 0.00232 -0.00364 -0.00946 0.01324 -0.02578 184 21 H 1S 0.00354 -0.00070 0.00328 -0.05974 0.11313 185 2S 0.00143 -0.00284 0.00149 -0.01318 0.02653 186 22 H 1S -0.00990 -0.00626 0.00221 0.00784 -0.02317 187 2S -0.00889 -0.00503 0.00252 0.01198 -0.02844 188 23 H 1S 0.00756 0.00078 -0.00233 -0.00199 0.00839 189 2S 0.00705 0.00066 -0.00265 -0.00265 0.00790 161 162 163 164 165 161 2PX 0.34894 162 2PY 0.01261 0.41139 163 2PZ 0.03322 -0.01966 0.39186 164 3S 0.04145 0.00158 0.00461 0.29360 165 3PX 0.20155 -0.02643 -0.03980 0.03137 0.13457 166 3PY -0.02146 0.13272 -0.01203 -0.00444 -0.02087 167 3PZ -0.04361 0.00316 0.16555 -0.02129 -0.05103 168 4XX 0.00007 -0.00550 -0.00826 -0.01007 0.00214 169 4YY 0.00443 0.02175 -0.00237 0.00408 0.00070 170 4ZZ -0.00382 -0.00996 0.00779 -0.00795 -0.00300 171 4XY -0.00712 0.00233 -0.00297 0.00191 -0.00336 172 4XZ 0.00067 -0.00585 -0.00628 0.00466 0.00247 173 4YZ -0.00357 0.00096 -0.01163 -0.00247 -0.00016 174 16 H 1S -0.00993 0.00382 -0.04387 -0.05137 0.00537 175 2S -0.02489 -0.00036 -0.09601 -0.05570 0.00627 176 17 H 1S -0.00074 -0.01536 0.03355 0.03976 -0.00070 177 2S -0.00397 -0.03065 0.06995 0.04600 -0.00682 178 18 H 1S 0.00732 -0.00905 -0.00836 0.00684 0.00885 179 2S 0.02062 -0.02463 -0.02719 0.01579 0.02051 180 19 H 1S -0.00464 -0.01089 -0.01587 0.01433 0.00149 181 2S -0.00029 -0.02098 -0.02861 0.01286 0.01141 182 20 H 1S 0.00781 0.00216 0.03480 -0.03974 -0.00861 183 2S -0.00586 0.01065 0.08286 -0.04435 -0.02827 184 21 H 1S 0.03573 0.26354 -0.01521 0.11157 0.00249 185 2S 0.02587 0.24291 0.00122 0.03260 -0.00815 186 22 H 1S 0.02370 0.00466 0.01466 -0.01004 0.02695 187 2S 0.06285 0.00792 0.01757 -0.00441 0.04468 188 23 H 1S -0.02438 -0.00437 -0.00382 -0.00713 -0.02216 189 2S -0.03234 -0.01229 -0.00477 -0.00383 -0.02884 166 167 168 169 170 166 3PY 0.05437 167 3PZ 0.00140 0.08687 168 4XX -0.00209 -0.00293 0.00127 169 4YY 0.00642 -0.00124 -0.00040 0.00185 170 4ZZ -0.00273 0.00383 0.00022 -0.00083 0.00134 171 4XY 0.00167 0.00001 -0.00012 0.00016 -0.00014 172 4XZ -0.00207 -0.00273 0.00009 -0.00034 -0.00007 173 4YZ 0.00083 -0.00367 0.00033 -0.00008 -0.00006 174 16 H 1S 0.00706 -0.01816 0.00274 -0.00556 0.00659 175 2S 0.00967 -0.03606 0.00426 -0.00527 0.00408 176 17 H 1S -0.00619 0.02891 -0.00008 -0.00253 0.00052 177 2S -0.01435 0.04555 -0.00094 -0.00367 0.00154 178 18 H 1S 0.00887 -0.00706 0.00003 0.00087 -0.00035 179 2S 0.00300 -0.01989 0.00000 0.00156 -0.00131 180 19 H 1S 0.00439 -0.00933 0.00148 -0.00152 -0.00049 181 2S 0.00184 -0.01852 0.00239 -0.00248 -0.00056 182 20 H 1S -0.00045 0.01725 -0.00315 -0.00269 0.00875 183 2S 0.00504 0.03715 -0.00459 -0.00207 0.00871 184 21 H 1S 0.08502 -0.01080 -0.00811 0.01662 -0.01016 185 2S 0.07297 0.00334 -0.00547 0.01575 -0.00812 186 22 H 1S -0.01211 0.00690 0.00852 -0.00238 -0.00292 187 2S -0.01398 -0.00202 0.00744 -0.00166 -0.00322 188 23 H 1S 0.00996 -0.01261 -0.00032 -0.00102 0.00149 189 2S 0.00250 -0.01211 -0.00043 -0.00202 0.00252 171 172 173 174 175 171 4XY 0.00038 172 4XZ -0.00002 0.00090 173 4YZ 0.00024 0.00012 0.00071 174 16 H 1S 0.00010 0.00402 0.00406 0.21724 175 2S 0.00095 0.00382 0.00629 0.17508 0.16429 176 17 H 1S 0.00010 -0.00007 0.00104 -0.02200 -0.02493 177 2S 0.00001 -0.00003 0.00036 -0.02493 -0.03128 178 18 H 1S 0.00061 -0.00011 -0.00036 -0.00954 -0.01804 179 2S 0.00078 0.00002 -0.00046 -0.02017 -0.02680 180 19 H 1S -0.00075 0.00039 -0.00062 0.00337 0.00973 181 2S -0.00054 0.00038 -0.00067 0.00687 0.01666 182 20 H 1S -0.00196 0.00197 -0.00112 -0.00920 -0.02129 183 2S -0.00230 -0.00141 -0.00287 -0.02202 -0.03595 184 21 H 1S 0.00237 -0.00185 -0.00063 -0.02322 -0.02695 185 2S 0.00162 -0.00344 -0.00082 -0.02780 -0.03281 186 22 H 1S -0.00078 0.00297 -0.00156 0.00019 -0.00467 187 2S -0.00206 0.00037 -0.00201 0.00013 -0.00454 188 23 H 1S -0.00087 -0.00039 -0.00054 -0.00040 0.00019 189 2S -0.00114 -0.00120 -0.00035 0.00029 -0.00060 176 177 178 179 180 176 17 H 1S 0.21724 177 2S 0.17509 0.16430 178 18 H 1S -0.02322 -0.02696 0.21689 179 2S -0.02781 -0.03282 0.17480 0.16313 180 19 H 1S -0.00920 -0.02130 -0.01313 -0.00817 0.21677 181 2S -0.02202 -0.03595 -0.01111 -0.00323 0.17930 182 20 H 1S 0.00337 0.00973 -0.00710 -0.01833 -0.02802 183 2S 0.00687 0.01666 -0.01349 -0.02634 -0.03300 184 21 H 1S -0.00954 -0.01804 0.00167 -0.00097 -0.00709 185 2S -0.02017 -0.02680 -0.00097 -0.00328 -0.01833 186 22 H 1S -0.00040 0.00018 -0.00553 -0.01301 0.01642 187 2S 0.00028 -0.00060 -0.01238 -0.01781 0.02855 188 23 H 1S 0.00019 -0.00468 -0.00866 -0.00363 -0.02461 189 2S 0.00012 -0.00455 -0.00561 -0.00187 -0.05111 181 182 183 184 185 181 2S 0.17241 182 20 H 1S -0.03300 0.21677 183 2S -0.03951 0.17930 0.17240 184 21 H 1S -0.01348 -0.01313 -0.01112 0.21689 185 2S -0.02633 -0.00818 -0.00323 0.17480 0.16312 186 22 H 1S 0.03290 -0.02461 -0.05553 -0.00866 -0.00363 187 2S 0.04385 -0.05110 -0.06290 -0.00561 -0.00187 188 23 H 1S -0.05553 0.01641 0.03287 -0.00554 -0.01301 189 2S -0.06292 0.02853 0.04382 -0.01239 -0.01781 186 187 188 189 186 22 H 1S 0.21519 187 2S 0.17213 0.15964 188 23 H 1S -0.03097 -0.03287 0.21519 189 2S -0.03287 -0.03048 0.17214 0.15965 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.04988 2 2S -0.01438 0.34507 3 2PX 0.00000 0.00000 0.38994 4 2PY 0.00000 0.00000 0.00000 0.29478 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.46070 6 3S -0.02752 0.21127 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07401 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.04063 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09174 10 4XX -0.00134 -0.00129 0.00000 0.00000 0.00000 11 4YY -0.00104 -0.00714 0.00000 0.00000 0.00000 12 4ZZ -0.00144 0.00069 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00017 -0.00050 -0.00005 -0.00019 18 2PX 0.00000 -0.00051 -0.00057 -0.00033 -0.00046 19 2PY 0.00000 -0.00020 -0.00023 -0.00001 -0.00005 20 2PZ 0.00000 0.00001 -0.00040 -0.00024 0.00001 21 3S 0.00007 -0.00077 -0.00349 0.00049 -0.00159 22 3PX 0.00024 -0.00342 -0.00246 -0.00178 -0.00220 23 3PY 0.00007 -0.00115 -0.00025 -0.00087 0.00017 24 3PZ -0.00002 0.00097 -0.00079 -0.00083 0.00003 25 4XX 0.00000 0.00004 0.00014 0.00003 0.00005 26 4YY 0.00000 -0.00001 -0.00003 0.00000 -0.00001 27 4ZZ 0.00000 0.00001 0.00003 0.00001 0.00001 28 4XY 0.00000 0.00002 0.00007 0.00000 0.00002 29 4XZ 0.00000 0.00001 0.00008 -0.00001 0.00002 30 4YZ 0.00000 0.00002 0.00005 0.00000 0.00001 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00017 -0.00050 -0.00005 -0.00019 33 2PX 0.00000 -0.00052 -0.00057 -0.00033 -0.00046 34 2PY 0.00000 -0.00020 -0.00023 -0.00001 -0.00005 35 2PZ 0.00000 0.00001 -0.00040 -0.00024 0.00001 36 3S 0.00007 -0.00077 -0.00349 0.00049 -0.00159 37 3PX 0.00024 -0.00342 -0.00246 -0.00178 -0.00220 38 3PY 0.00007 -0.00114 -0.00024 -0.00087 0.00017 39 3PZ -0.00002 0.00097 -0.00079 -0.00083 0.00003 40 4XX 0.00000 0.00004 0.00014 0.00003 0.00005 41 4YY 0.00000 -0.00001 -0.00003 0.00000 -0.00001 42 4ZZ 0.00000 0.00001 0.00003 0.00001 0.00001 43 4XY 0.00000 0.00002 0.00007 0.00000 0.00002 44 4XZ 0.00000 0.00001 0.00008 -0.00001 0.00002 45 4YZ 0.00000 0.00002 0.00005 0.00000 0.00001 46 4 H 1S -0.00195 0.03454 0.00448 0.00000 0.09812 47 2S -0.00120 0.01835 0.00136 0.00000 0.05860 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00019 0.00031 0.00014 0.00020 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00019 0.00031 0.00014 0.00020 52 7 H 1S -0.00180 0.03145 0.06353 0.00000 0.03563 53 2S -0.00075 0.01103 0.03865 0.00000 0.02489 54 8 O 1S 0.00000 -0.00002 -0.00021 -0.00042 -0.00003 55 2S -0.00001 0.00026 0.00431 0.00845 0.00060 56 2PX -0.00009 0.00486 0.00280 0.01805 0.00095 57 2PY -0.00022 0.01278 0.01955 0.02363 0.00265 58 2PZ -0.00001 0.00045 0.00092 0.00242 -0.00034 59 3S 0.00079 -0.01391 0.00530 0.00751 0.00095 60 3PX -0.00067 0.00714 -0.00185 0.01885 0.00035 61 3PY -0.00307 0.03008 0.02628 0.01948 0.00331 62 3PZ -0.00002 -0.00002 0.00031 0.00197 -0.00370 63 4XX -0.00001 0.00015 -0.00040 -0.00013 0.00004 64 4YY -0.00016 0.00282 0.00333 0.00188 0.00040 65 4ZZ 0.00000 -0.00022 -0.00025 -0.00030 0.00005 66 4XY -0.00013 0.00151 0.00008 0.00119 0.00023 67 4XZ 0.00000 0.00003 -0.00002 -0.00003 0.00046 68 4YZ -0.00001 0.00013 0.00010 -0.00003 0.00064 69 9 O 1S 0.00000 -0.00002 -0.00021 -0.00042 -0.00003 70 2S -0.00001 0.00026 0.00430 0.00844 0.00060 71 2PX -0.00009 0.00486 0.00280 0.01805 0.00094 72 2PY -0.00022 0.01278 0.01954 0.02363 0.00265 73 2PZ -0.00001 0.00044 0.00092 0.00241 -0.00034 74 3S 0.00079 -0.01390 0.00529 0.00750 0.00095 75 3PX -0.00067 0.00714 -0.00185 0.01885 0.00035 76 3PY -0.00307 0.03007 0.02628 0.01950 0.00331 77 3PZ -0.00002 -0.00002 0.00031 0.00197 -0.00370 78 4XX -0.00001 0.00015 -0.00040 -0.00013 0.00004 79 4YY -0.00016 0.00282 0.00333 0.00189 0.00040 80 4ZZ 0.00000 -0.00022 -0.00025 -0.00030 0.00005 81 4XY -0.00013 0.00151 0.00008 0.00119 0.00022 82 4XZ 0.00000 0.00003 -0.00002 -0.00003 0.00046 83 4YZ -0.00001 0.00013 0.00010 -0.00003 0.00064 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 90 3PX 0.00000 -0.00007 -0.00005 0.00001 -0.00001 91 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PZ 0.00000 -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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 105 3PX 0.00000 -0.00007 -0.00005 0.00001 -0.00001 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00000 0.00001 0.00001 0.00000 120 3PX 0.00000 0.00001 0.00002 0.00003 0.00000 121 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 3S 0.00000 0.00000 0.00001 0.00001 0.00000 165 3PX 0.00000 0.00001 0.00002 0.00003 0.00000 166 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.23162 7 3PX 0.00000 0.05548 8 3PY 0.00000 0.00000 0.02776 9 3PZ 0.00000 0.00000 0.00000 0.06558 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00243 11 4YY -0.00789 0.00000 0.00000 0.00000 -0.00038 12 4ZZ 0.00298 0.00000 0.00000 0.00000 -0.00021 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00010 0.00029 0.00003 0.00009 0.00000 17 2S -0.00108 -0.00351 -0.00050 -0.00101 0.00003 18 2PX -0.00375 0.00031 -0.00201 -0.00140 0.00016 19 2PY -0.00142 -0.00101 -0.00009 -0.00016 -0.00002 20 2PZ -0.00004 -0.00346 -0.00105 0.00004 0.00008 21 3S 0.00114 -0.00871 0.00058 -0.00128 -0.00025 22 3PX -0.00717 0.00156 -0.00176 -0.00325 0.00049 23 3PY -0.00271 0.00029 0.00005 -0.00026 0.00008 24 3PZ 0.00295 -0.00414 -0.00046 -0.00045 0.00008 25 4XX 0.00005 0.00006 -0.00002 0.00043 -0.00001 26 4YY -0.00010 -0.00021 0.00003 -0.00006 0.00000 27 4ZZ 0.00006 0.00050 -0.00001 -0.00011 0.00001 28 4XY 0.00006 0.00013 -0.00008 0.00001 0.00001 29 4XZ -0.00004 0.00005 -0.00009 0.00000 0.00002 30 4YZ 0.00007 0.00004 -0.00004 0.00000 0.00000 31 3 C 1S 0.00010 0.00029 0.00003 0.00009 0.00000 32 2S -0.00108 -0.00351 -0.00050 -0.00101 0.00003 33 2PX -0.00375 0.00031 -0.00201 -0.00140 0.00016 34 2PY -0.00142 -0.00101 -0.00009 -0.00016 -0.00002 35 2PZ -0.00004 -0.00346 -0.00105 0.00004 0.00008 36 3S 0.00114 -0.00870 0.00058 -0.00128 -0.00025 37 3PX -0.00717 0.00157 -0.00176 -0.00325 0.00049 38 3PY -0.00271 0.00029 0.00005 -0.00026 0.00008 39 3PZ 0.00296 -0.00414 -0.00046 -0.00045 0.00008 40 4XX 0.00005 0.00006 -0.00002 0.00043 -0.00001 41 4YY -0.00010 -0.00021 0.00003 -0.00006 0.00000 42 4ZZ 0.00006 0.00050 -0.00001 -0.00011 0.00001 43 4XY 0.00006 0.00013 -0.00008 0.00001 0.00001 44 4XZ -0.00004 0.00005 -0.00009 0.00000 0.00002 45 4YZ 0.00007 0.00004 -0.00004 0.00000 0.00000 46 4 H 1S 0.03952 0.00463 0.00000 0.04427 -0.00138 47 2S 0.02208 0.00351 0.00000 0.03579 -0.00404 48 5 H 1S 0.00014 0.00027 0.00014 -0.00003 0.00000 49 2S 0.00130 0.00224 0.00069 -0.00005 0.00003 50 6 H 1S 0.00014 0.00027 0.00014 -0.00003 0.00000 51 2S 0.00130 0.00224 0.00069 -0.00005 0.00003 52 7 H 1S 0.04236 0.02816 0.00000 0.01370 0.00401 53 2S 0.02201 0.01759 0.00000 0.00988 0.00635 54 8 O 1S 0.00108 0.00011 -0.00016 0.00004 0.00001 55 2S -0.01635 -0.00140 0.00080 -0.00043 -0.00014 56 2PX 0.00313 -0.00042 0.00862 0.00130 -0.00045 57 2PY 0.01024 0.00691 0.00069 0.00105 0.00103 58 2PZ 0.00013 0.00126 0.00081 0.00482 0.00029 59 3S -0.06101 -0.00427 -0.00379 -0.00150 -0.00103 60 3PX 0.00327 -0.00003 0.01215 0.00207 -0.00174 61 3PY 0.02318 0.01058 -0.00008 0.00149 0.00219 62 3PZ -0.00068 0.00206 0.00064 0.01138 0.00082 63 4XX 0.00066 -0.00054 0.00009 -0.00001 0.00001 64 4YY 0.00293 0.00137 0.00025 0.00022 0.00016 65 4ZZ -0.00014 -0.00020 -0.00002 -0.00005 -0.00004 66 4XY 0.00051 0.00003 0.00008 0.00007 -0.00006 67 4XZ -0.00001 0.00001 -0.00003 0.00021 0.00000 68 4YZ 0.00005 0.00004 0.00001 0.00047 0.00000 69 9 O 1S 0.00108 0.00011 -0.00016 0.00004 0.00001 70 2S -0.01635 -0.00140 0.00080 -0.00043 -0.00014 71 2PX 0.00313 -0.00042 0.00862 0.00130 -0.00045 72 2PY 0.01024 0.00691 0.00069 0.00105 0.00103 73 2PZ 0.00013 0.00126 0.00081 0.00482 0.00029 74 3S -0.06101 -0.00428 -0.00379 -0.00150 -0.00103 75 3PX 0.00328 -0.00003 0.01216 0.00206 -0.00174 76 3PY 0.02319 0.01059 -0.00008 0.00149 0.00219 77 3PZ -0.00068 0.00206 0.00064 0.01139 0.00082 78 4XX 0.00066 -0.00054 0.00009 -0.00001 0.00001 79 4YY 0.00293 0.00137 0.00025 0.00022 0.00016 80 4ZZ -0.00014 -0.00020 -0.00002 -0.00005 -0.00004 81 4XY 0.00051 0.00003 0.00008 0.00007 -0.00006 82 4XZ -0.00001 0.00001 -0.00003 0.00021 0.00000 83 4YZ 0.00005 0.00004 0.00001 0.00047 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX -0.00002 0.00023 0.00003 -0.00002 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 89 3S 0.00002 0.00002 0.00003 0.00003 0.00000 90 3PX -0.00040 0.00174 0.00024 0.00002 0.00001 91 3PY -0.00002 0.00003 -0.00004 0.00002 0.00000 92 3PZ -0.00009 0.00031 0.00005 0.00000 0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX -0.00002 0.00023 0.00003 -0.00002 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 104 3S 0.00002 0.00001 0.00003 0.00003 0.00000 105 3PX -0.00040 0.00174 0.00024 0.00002 0.00001 106 3PY -0.00002 0.00003 -0.00004 0.00002 0.00000 107 3PZ -0.00009 0.00031 0.00005 0.00000 0.00001 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00001 0.00000 0.00000 0.00000 116 2PX 0.00002 0.00001 0.00005 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00004 0.00000 0.00003 0.00000 0.00000 120 3PX 0.00019 0.00011 0.00052 -0.00001 -0.00001 121 3PY 0.00001 -0.00007 0.00000 0.00000 0.00000 122 3PZ 0.00001 0.00000 0.00001 0.00006 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S -0.00001 0.00002 0.00000 0.00000 0.00000 135 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 136 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S -0.00001 0.00002 0.00000 0.00000 0.00000 150 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 151 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00001 0.00000 0.00000 0.00000 161 2PX 0.00002 0.00001 0.00005 0.00000 0.00000 162 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 3S 0.00004 0.00000 0.00003 0.00000 0.00000 165 3PX 0.00019 0.00011 0.00052 -0.00001 -0.00001 166 3PY 0.00001 -0.00007 0.00000 0.00000 0.00000 167 3PZ 0.00001 0.00000 0.00001 0.00006 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 175 2S -0.00001 0.00008 0.00005 -0.00001 0.00000 176 17 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 177 2S -0.00001 0.00008 0.00005 -0.00001 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S -0.00001 -0.00002 -0.00003 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S -0.00001 -0.00002 -0.00003 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00355 12 4ZZ -0.00054 0.00259 13 4XY 0.00000 0.00000 0.00351 14 4XZ 0.00000 0.00000 0.00000 0.00234 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00183 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S -0.00002 0.00002 0.00001 0.00002 0.00000 18 2PX -0.00007 0.00010 0.00001 0.00013 0.00006 19 2PY 0.00000 -0.00001 0.00000 0.00001 0.00000 20 2PZ -0.00003 0.00001 0.00002 0.00003 0.00000 21 3S -0.00017 0.00033 0.00002 0.00006 0.00002 22 3PX -0.00061 0.00059 -0.00015 0.00008 0.00010 23 3PY 0.00004 -0.00007 -0.00008 -0.00003 -0.00002 24 3PZ -0.00019 0.00004 -0.00007 0.00001 0.00000 25 4XX 0.00000 0.00000 0.00000 0.00002 0.00001 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S -0.00002 0.00002 0.00001 0.00002 0.00000 33 2PX -0.00007 0.00010 0.00001 0.00013 0.00006 34 2PY 0.00000 -0.00001 0.00000 0.00001 0.00000 35 2PZ -0.00003 0.00001 0.00002 0.00003 0.00000 36 3S -0.00017 0.00033 0.00002 0.00006 0.00002 37 3PX -0.00061 0.00059 -0.00015 0.00008 0.00010 38 3PY 0.00004 -0.00007 -0.00008 -0.00003 -0.00002 39 3PZ -0.00019 0.00004 -0.00007 0.00001 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00002 0.00001 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00137 0.00799 0.00000 0.00138 0.00000 47 2S -0.00220 0.00715 0.00000 0.00041 0.00000 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 -0.00003 0.00000 -0.00002 -0.00001 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 -0.00003 0.00000 -0.00002 -0.00001 52 7 H 1S -0.00149 -0.00044 0.00000 0.00466 0.00000 53 2S -0.00354 -0.00224 0.00000 0.00131 0.00000 54 8 O 1S -0.00008 0.00000 -0.00009 0.00000 -0.00001 55 2S 0.00203 -0.00023 0.00192 0.00007 0.00021 56 2PX 0.00292 -0.00012 0.00030 0.00014 0.00066 57 2PY -0.00052 -0.00029 0.00429 0.00043 0.00050 58 2PZ 0.00023 0.00016 0.00063 0.00060 0.00100 59 3S 0.00609 -0.00190 0.00162 -0.00005 0.00003 60 3PX 0.00420 -0.00014 0.00001 -0.00003 0.00046 61 3PY -0.00090 -0.00117 0.00175 0.00027 0.00019 62 3PZ 0.00017 -0.00027 0.00038 0.00127 0.00210 63 4XX -0.00014 0.00002 0.00000 -0.00001 -0.00002 64 4YY -0.00006 -0.00006 0.00028 0.00007 0.00003 65 4ZZ -0.00004 0.00004 -0.00007 -0.00001 -0.00001 66 4XY 0.00019 -0.00002 0.00001 0.00000 0.00005 67 4XZ -0.00003 -0.00001 0.00001 -0.00001 0.00000 68 4YZ 0.00002 0.00001 0.00001 0.00006 0.00011 69 9 O 1S -0.00008 0.00000 -0.00009 0.00000 -0.00001 70 2S 0.00203 -0.00023 0.00192 0.00007 0.00021 71 2PX 0.00292 -0.00012 0.00030 0.00014 0.00065 72 2PY -0.00052 -0.00029 0.00429 0.00043 0.00050 73 2PZ 0.00023 0.00016 0.00063 0.00060 0.00100 74 3S 0.00608 -0.00190 0.00162 -0.00005 0.00003 75 3PX 0.00420 -0.00015 0.00001 -0.00003 0.00046 76 3PY -0.00089 -0.00117 0.00175 0.00027 0.00018 77 3PZ 0.00017 -0.00027 0.00038 0.00127 0.00210 78 4XX -0.00014 0.00002 0.00000 -0.00001 -0.00002 79 4YY -0.00006 -0.00006 0.00028 0.00007 0.00003 80 4ZZ -0.00004 0.00004 -0.00007 -0.00001 -0.00001 81 4XY 0.00019 -0.00002 0.00001 0.00000 0.00005 82 4XZ -0.00003 -0.00001 0.00001 -0.00001 0.00000 83 4YZ 0.00002 0.00001 0.00001 0.00006 0.00011 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 3S 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05261 17 2S -0.01388 0.33256 18 2PX 0.00000 0.00000 0.35370 19 2PY 0.00000 0.00000 0.00000 0.42805 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.37250 21 3S -0.03169 0.22154 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.10355 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.06762 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.08662 25 4XX -0.00098 -0.00823 0.00000 0.00000 0.00000 26 4YY -0.00136 -0.00089 0.00000 0.00000 0.00000 27 4ZZ -0.00119 -0.00395 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00066 0.00000 -0.00298 0.00000 32 2S -0.00066 0.01406 0.00000 0.04391 0.00000 33 2PX 0.00000 0.00000 0.01689 0.00000 0.00000 34 2PY -0.00298 0.04390 0.00000 0.10306 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.01346 36 3S 0.00022 0.00850 0.00000 0.03420 0.00000 37 3PX 0.00000 0.00000 0.02495 0.00000 0.00000 38 3PY -0.00027 0.01059 0.00000 0.01765 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.02001 40 4XX 0.00000 -0.00058 0.00000 -0.00162 0.00000 41 4YY -0.00028 0.00372 0.00000 0.00305 0.00000 42 4ZZ 0.00000 -0.00072 0.00000 -0.00139 0.00000 43 4XY 0.00000 0.00000 0.00216 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00225 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00001 0.00018 0.00049 0.00002 0.00017 48 5 H 1S -0.00228 0.03690 0.00793 0.03847 0.05133 49 2S -0.00156 0.01878 0.00288 0.02289 0.03191 50 6 H 1S 0.00000 -0.00021 -0.00002 -0.00048 0.00001 51 2S 0.00025 -0.00404 -0.00034 -0.00663 -0.00022 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 -0.00004 0.00100 0.00005 -0.00012 54 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00000 -0.00003 -0.00003 -0.00007 -0.00003 56 2PX 0.00000 -0.00004 0.00007 -0.00016 -0.00005 57 2PY 0.00000 -0.00017 -0.00008 -0.00034 -0.00005 58 2PZ 0.00000 0.00001 -0.00008 -0.00013 0.00003 59 3S -0.00001 -0.00010 -0.00115 0.00120 -0.00084 60 3PX 0.00003 -0.00090 0.00052 -0.00165 -0.00102 61 3PY 0.00012 -0.00335 -0.00154 -0.00361 -0.00042 62 3PZ -0.00001 0.00029 -0.00155 -0.00159 -0.00018 63 4XX 0.00000 0.00000 -0.00001 -0.00004 0.00002 64 4YY 0.00000 -0.00003 -0.00001 -0.00006 0.00001 65 4ZZ 0.00000 0.00000 0.00002 -0.00002 0.00000 66 4XY 0.00000 0.00002 0.00002 0.00012 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 68 4YZ 0.00000 0.00001 0.00001 0.00006 0.00000 69 9 O 1S 0.00000 -0.00007 -0.00042 -0.00007 -0.00030 70 2S -0.00002 0.00123 0.00793 0.00179 0.00540 71 2PX -0.00023 0.01163 0.01477 0.00636 0.01937 72 2PY -0.00005 0.00233 0.00492 -0.00073 0.00370 73 2PZ -0.00013 0.00563 0.02016 0.00359 0.00308 74 3S 0.00037 -0.00406 0.00780 -0.00266 0.00958 75 3PX -0.00205 0.02127 0.00873 0.00721 0.01956 76 3PY -0.00079 0.00710 0.00657 -0.00457 0.00651 77 3PZ -0.00126 0.01049 0.02145 0.00437 -0.00174 78 4XX -0.00006 0.00082 -0.00105 0.00079 0.00109 79 4YY -0.00001 0.00013 0.00047 0.00000 0.00044 80 4ZZ -0.00002 0.00024 0.00134 0.00049 -0.00045 81 4XY -0.00007 0.00081 0.00075 0.00022 0.00104 82 4XZ -0.00016 0.00148 0.00068 0.00040 0.00008 83 4YZ -0.00005 0.00045 0.00134 0.00014 0.00010 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 -0.00001 0.00000 -0.00002 86 2PX 0.00000 -0.00001 -0.00002 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 -0.00002 -0.00004 0.00000 -0.00004 89 3S 0.00000 -0.00003 0.00036 0.00000 0.00011 90 3PX 0.00002 -0.00059 -0.00051 0.00000 -0.00063 91 3PY 0.00000 0.00000 0.00000 0.00009 0.00000 92 3PZ 0.00002 -0.00062 -0.00031 0.00000 -0.00069 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 0.00001 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00002 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 104 3S 0.00000 0.00000 -0.00010 -0.00008 -0.00011 105 3PX 0.00001 -0.00029 -0.00048 0.00014 -0.00123 106 3PY 0.00000 -0.00003 -0.00025 0.00002 -0.00039 107 3PZ 0.00001 -0.00023 -0.00085 0.00001 -0.00083 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 117 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 -0.00003 0.00006 -0.00004 -0.00007 120 3PX 0.00001 -0.00021 -0.00027 -0.00041 -0.00042 121 3PY 0.00000 -0.00001 0.00037 0.00007 0.00017 122 3PZ 0.00000 -0.00009 0.00001 -0.00034 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 -0.00005 -0.00069 0.00006 -0.00003 135 3PX 0.00000 0.00000 -0.00016 -0.00001 0.00000 136 3PY 0.00000 0.00001 0.00000 -0.00002 0.00001 137 3PZ 0.00000 0.00001 0.00003 0.00000 -0.00005 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 146 2PX 0.00000 -0.00002 -0.00009 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00002 -0.00057 -0.00076 -0.00002 -0.00003 150 3PX 0.00005 -0.00086 -0.00006 -0.00002 -0.00005 151 3PY 0.00000 0.00001 0.00006 -0.00012 0.00000 152 3PZ 0.00000 -0.00002 -0.00003 0.00000 -0.00015 153 4XX 0.00000 0.00000 0.00002 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 -0.00009 0.00003 -0.00002 0.00007 161 2PX 0.00000 0.00020 0.00187 0.00023 0.00123 162 2PY 0.00000 0.00002 0.00027 -0.00001 0.00012 163 2PZ 0.00000 0.00006 0.00077 0.00006 0.00032 164 3S 0.00005 -0.00009 -0.00022 -0.00008 0.00158 165 3PX 0.00000 0.00035 0.00670 0.00093 0.00586 166 3PY -0.00001 0.00032 0.00053 0.00001 0.00076 167 3PZ -0.00008 0.00091 0.00443 0.00083 0.00060 168 4XX 0.00000 0.00002 0.00007 0.00002 0.00005 169 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00002 0.00000 0.00001 172 4XZ 0.00000 0.00003 0.00011 0.00002 0.00002 173 4YZ 0.00000 0.00000 0.00001 0.00000 0.00001 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00001 0.00003 0.00000 0.00005 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00001 0.00000 0.00004 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00002 0.00008 -0.00003 -0.00002 182 20 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 183 2S 0.00000 -0.00009 -0.00046 0.00000 0.00016 184 21 H 1S 0.00000 0.00000 -0.00001 -0.00001 0.00000 185 2S 0.00001 -0.00014 -0.00057 -0.00047 -0.00021 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00002 0.00011 0.00000 0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00001 0.00000 0.00000 21 22 23 24 25 21 3S 0.29974 22 3PX 0.00000 0.12471 23 3PY 0.00000 0.00000 0.05430 24 3PZ 0.00000 0.00000 0.00000 0.08173 25 4XX -0.00569 0.00000 0.00000 0.00000 0.00257 26 4YY -0.00013 0.00000 0.00000 0.00000 -0.00022 27 4ZZ -0.00315 0.00000 0.00000 0.00000 -0.00017 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00022 0.00000 -0.00027 0.00000 0.00000 32 2S 0.00850 0.00000 0.01060 0.00000 -0.00058 33 2PX 0.00000 0.02495 0.00000 0.00000 0.00000 34 2PY 0.03419 0.00000 0.01765 0.00000 -0.00162 35 2PZ 0.00000 0.00000 0.00000 0.02001 0.00000 36 3S -0.02066 0.00000 -0.00415 0.00000 -0.00086 37 3PX 0.00000 0.03515 0.00000 0.00000 0.00000 38 3PY -0.00417 0.00000 0.00160 0.00000 -0.00173 39 3PZ 0.00000 0.00000 0.00000 0.02760 0.00000 40 4XX -0.00086 0.00000 -0.00173 0.00000 0.00004 41 4YY 0.00373 0.00000 0.00134 0.00000 -0.00004 42 4ZZ -0.00221 0.00000 -0.00081 0.00000 0.00000 43 4XY 0.00000 0.00129 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00098 0.00000 46 4 H 1S 0.00021 0.00022 -0.00007 0.00011 0.00000 47 2S 0.00178 0.00190 -0.00023 0.00035 0.00004 48 5 H 1S 0.05109 0.00330 0.01136 0.02349 -0.00138 49 2S 0.03019 -0.00079 0.00771 0.02378 -0.00261 50 6 H 1S -0.00438 -0.00015 -0.00396 0.00001 0.00000 51 2S -0.01600 -0.00044 -0.00968 0.00021 0.00021 52 7 H 1S -0.00005 0.00032 0.00003 0.00001 0.00000 53 2S -0.00222 0.00602 0.00084 -0.00068 -0.00023 54 8 O 1S -0.00013 0.00000 -0.00014 -0.00001 0.00000 55 2S 0.00200 0.00009 0.00147 0.00034 0.00000 56 2PX -0.00074 0.00019 -0.00020 -0.00007 0.00000 57 2PY -0.00427 0.00105 -0.00423 0.00087 0.00000 58 2PZ 0.00027 -0.00124 -0.00151 -0.00029 0.00000 59 3S 0.01262 -0.00127 0.00962 -0.00039 -0.00004 60 3PX -0.00356 -0.00142 0.00009 -0.00098 -0.00006 61 3PY -0.01640 0.00199 -0.01059 0.00302 -0.00001 62 3PZ 0.00197 -0.00482 -0.00484 -0.00248 0.00005 63 4XX 0.00004 -0.00009 -0.00019 0.00016 0.00000 64 4YY -0.00062 0.00005 -0.00056 0.00015 0.00000 65 4ZZ -0.00011 0.00011 -0.00017 -0.00006 0.00000 66 4XY 0.00000 0.00001 0.00010 0.00000 0.00000 67 4XZ 0.00000 0.00000 -0.00002 -0.00001 0.00000 68 4YZ -0.00001 0.00000 -0.00001 0.00000 0.00000 69 9 O 1S 0.00133 0.00029 -0.00027 0.00044 -0.00004 70 2S -0.02021 -0.00428 0.00287 -0.00588 0.00111 71 2PX 0.00349 0.00051 0.00069 0.00347 -0.00088 72 2PY 0.00289 -0.00129 0.00461 0.00029 0.00079 73 2PZ 0.00684 0.00776 0.00155 -0.00120 0.00394 74 3S -0.06296 -0.01155 0.00244 -0.01076 0.00124 75 3PX 0.00095 -0.00193 -0.00011 0.00196 -0.00176 76 3PY 0.00839 -0.00310 0.01104 0.00114 0.00111 77 3PZ 0.01609 0.00886 0.00298 -0.00697 0.00637 78 4XX 0.00153 -0.00127 0.00052 0.00103 -0.00004 79 4YY 0.00058 -0.00036 -0.00023 0.00029 0.00008 80 4ZZ 0.00101 0.00207 0.00016 -0.00055 0.00009 81 4XY 0.00017 0.00001 0.00020 0.00006 -0.00006 82 4XZ 0.00042 0.00000 0.00004 0.00005 -0.00001 83 4YZ 0.00017 0.00020 0.00012 0.00001 0.00018 84 10 C 1S 0.00001 0.00002 0.00000 0.00004 0.00000 85 2S 0.00008 -0.00065 0.00000 -0.00032 0.00000 86 2PX -0.00034 -0.00035 0.00000 -0.00045 0.00000 87 2PY 0.00000 0.00000 -0.00004 0.00000 0.00000 88 2PZ 0.00017 -0.00158 -0.00001 0.00009 0.00000 89 3S 0.00047 0.00174 0.00000 0.00066 -0.00004 90 3PX -0.00226 -0.00125 0.00000 -0.00274 0.00004 91 3PY 0.00000 0.00000 -0.00020 0.00000 0.00000 92 3PZ -0.00168 -0.00234 -0.00001 -0.00122 -0.00005 93 4XX 0.00000 0.00000 0.00000 -0.00003 0.00000 94 4YY -0.00002 -0.00003 0.00000 -0.00004 0.00000 95 4ZZ 0.00006 0.00014 0.00000 0.00012 0.00000 96 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 97 4XZ 0.00002 0.00005 0.00000 0.00010 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00015 0.00000 -0.00010 -0.00019 0.00000 101 2PX -0.00017 -0.00053 0.00037 -0.00080 0.00000 102 2PY -0.00004 -0.00022 0.00003 -0.00008 0.00000 103 2PZ -0.00040 -0.00056 0.00002 -0.00077 0.00000 104 3S -0.00078 -0.00069 -0.00029 -0.00045 0.00000 105 3PX -0.00156 -0.00149 0.00180 -0.00467 -0.00001 106 3PY -0.00041 -0.00149 0.00008 -0.00119 -0.00001 107 3PZ -0.00183 -0.00410 0.00119 -0.00299 -0.00002 108 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 109 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00001 -0.00001 0.00001 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 113 4YZ 0.00001 -0.00001 0.00000 0.00001 0.00000 114 12 C 1S 0.00000 0.00001 -0.00001 0.00000 0.00000 115 2S -0.00024 -0.00037 -0.00005 -0.00029 0.00000 116 2PX -0.00001 -0.00015 0.00030 -0.00014 0.00000 117 2PY -0.00053 -0.00023 -0.00029 -0.00013 0.00000 118 2PZ 0.00006 -0.00034 0.00025 0.00002 0.00000 119 3S -0.00063 0.00011 -0.00066 -0.00047 0.00001 120 3PX -0.00028 -0.00120 0.00185 -0.00121 -0.00002 121 3PY -0.00030 0.00116 -0.00036 0.00043 0.00003 122 3PZ 0.00002 -0.00058 0.00013 -0.00008 0.00000 123 4XX 0.00000 0.00001 0.00000 0.00003 0.00000 124 4YY 0.00002 -0.00002 0.00003 -0.00001 0.00000 125 4ZZ 0.00000 0.00004 -0.00003 0.00001 0.00000 126 4XY 0.00000 0.00001 0.00000 0.00001 0.00000 127 4XZ 0.00001 0.00005 -0.00003 0.00001 0.00000 128 4YZ 0.00001 0.00001 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 130 2S -0.00006 -0.00045 0.00004 -0.00001 0.00000 131 2PX -0.00015 -0.00059 -0.00006 -0.00002 0.00000 132 2PY -0.00004 -0.00004 -0.00001 -0.00001 0.00000 133 2PZ 0.00001 0.00003 0.00000 -0.00002 0.00000 134 3S -0.00107 -0.00499 0.00095 -0.00021 -0.00001 135 3PX -0.00023 -0.00060 -0.00019 -0.00001 0.00002 136 3PY -0.00032 0.00039 -0.00007 -0.00001 0.00000 137 3PZ 0.00008 0.00016 -0.00002 -0.00026 0.00000 138 4XX 0.00001 0.00003 0.00000 0.00000 0.00000 139 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 141 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00001 0.00004 0.00000 0.00000 0.00000 145 2S -0.00039 -0.00054 -0.00001 -0.00004 0.00000 146 2PX -0.00103 -0.00093 -0.00007 -0.00012 0.00001 147 2PY 0.00001 -0.00001 -0.00005 0.00000 0.00000 148 2PZ -0.00005 -0.00001 0.00000 -0.00009 0.00000 149 3S -0.00287 -0.00326 -0.00007 -0.00021 0.00002 150 3PX -0.00332 0.00013 -0.00011 -0.00021 0.00011 151 3PY 0.00010 0.00014 -0.00044 0.00001 0.00000 152 3PZ -0.00013 -0.00007 0.00000 -0.00062 0.00001 153 4XX 0.00014 0.00044 0.00001 0.00003 0.00000 154 4YY -0.00001 -0.00009 0.00000 0.00000 0.00000 155 4ZZ -0.00003 -0.00011 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00014 0.00009 0.00000 0.00002 0.00000 160 2S -0.00004 -0.00126 -0.00033 0.00072 0.00003 161 2PX 0.00261 0.00616 0.00210 0.00580 0.00008 162 2PY 0.00095 0.00128 0.00017 0.00057 0.00002 163 2PZ -0.00004 0.00484 0.00095 0.00028 0.00007 164 3S 0.00281 -0.00116 -0.00008 0.00367 0.00050 165 3PX 0.00466 0.00920 0.00428 0.01035 0.00053 166 3PY 0.00185 0.00120 -0.00005 0.00122 0.00019 167 3PZ 0.00257 0.00994 0.00215 -0.00078 0.00046 168 4XX 0.00019 0.00050 0.00013 0.00022 0.00000 169 4YY -0.00014 -0.00024 0.00000 -0.00005 0.00000 170 4ZZ 0.00001 0.00010 -0.00004 -0.00002 0.00000 171 4XY 0.00003 0.00004 0.00000 0.00004 0.00000 172 4XZ 0.00013 0.00025 0.00005 0.00003 0.00000 173 4YZ 0.00000 0.00006 -0.00001 0.00000 0.00000 174 16 H 1S -0.00001 0.00003 0.00001 -0.00004 0.00000 175 2S -0.00029 0.00045 0.00014 -0.00034 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 177 2S 0.00012 -0.00010 0.00017 0.00006 0.00000 178 18 H 1S 0.00001 0.00000 0.00003 0.00000 0.00000 179 2S 0.00040 0.00007 0.00037 0.00002 0.00000 180 19 H 1S 0.00002 0.00001 -0.00003 0.00000 0.00000 181 2S 0.00031 0.00085 -0.00059 -0.00014 0.00000 182 20 H 1S -0.00045 -0.00048 -0.00014 0.00009 0.00000 183 2S -0.00210 -0.00172 -0.00058 0.00049 -0.00004 184 21 H 1S -0.00046 -0.00066 0.00017 -0.00012 0.00000 185 2S -0.00292 -0.00301 0.00034 -0.00089 -0.00003 186 22 H 1S 0.00001 0.00003 0.00000 0.00000 0.00000 187 2S 0.00046 0.00124 0.00011 0.00012 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00004 0.00029 0.00001 0.00002 0.00000 26 27 28 29 30 26 4YY 0.00122 27 4ZZ -0.00012 0.00177 28 4XY 0.00000 0.00000 0.00157 29 4XZ 0.00000 0.00000 0.00000 0.00159 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00181 31 3 C 1S -0.00028 0.00000 0.00000 0.00000 0.00000 32 2S 0.00372 -0.00072 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00216 0.00000 0.00000 34 2PY 0.00305 -0.00139 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00225 36 3S 0.00373 -0.00221 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00129 0.00000 0.00000 38 3PY 0.00134 -0.00081 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00098 40 4XX -0.00004 0.00000 0.00000 0.00000 0.00000 41 4YY -0.00006 -0.00004 0.00000 0.00000 0.00000 42 4ZZ -0.00004 0.00005 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00018 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 -0.00007 -0.00001 -0.00002 0.00000 48 5 H 1S -0.00041 0.00210 0.00064 0.00044 0.00359 49 2S -0.00056 0.00337 0.00014 0.00008 0.00064 50 6 H 1S 0.00001 0.00001 0.00001 0.00000 0.00004 51 2S -0.00032 0.00033 0.00001 0.00001 0.00022 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00009 0.00002 0.00001 -0.00001 54 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2PX 0.00001 0.00000 0.00001 0.00000 0.00001 57 2PY 0.00002 0.00000 0.00001 0.00000 0.00001 58 2PZ 0.00001 0.00000 0.00001 0.00000 0.00000 59 3S 0.00013 -0.00001 -0.00002 -0.00004 0.00002 60 3PX 0.00010 0.00010 0.00006 0.00000 0.00008 61 3PY 0.00038 -0.00004 0.00008 -0.00004 0.00013 62 3PZ 0.00007 -0.00003 0.00006 0.00000 -0.00001 63 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 65 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00001 0.00000 0.00001 0.00000 0.00000 69 9 O 1S 0.00000 -0.00001 -0.00005 -0.00009 -0.00003 70 2S -0.00019 0.00021 0.00087 0.00166 0.00057 71 2PX -0.00052 0.00162 0.00035 0.00279 0.00102 72 2PY 0.00017 0.00032 0.00028 0.00123 0.00016 73 2PZ -0.00025 -0.00069 0.00138 0.00027 0.00003 74 3S -0.00005 0.00061 0.00101 0.00119 0.00077 75 3PX -0.00162 0.00391 -0.00001 0.00080 0.00057 76 3PY -0.00053 0.00066 0.00077 0.00085 0.00048 77 3PZ -0.00071 -0.00229 0.00089 -0.00001 0.00000 78 4XX -0.00001 0.00005 0.00002 0.00001 -0.00002 79 4YY -0.00004 0.00003 0.00002 0.00010 0.00001 80 4ZZ 0.00000 -0.00003 0.00002 -0.00002 -0.00001 81 4XY 0.00000 0.00004 0.00000 0.00011 -0.00003 82 4XZ -0.00003 0.00000 0.00003 0.00007 0.00000 83 4YZ 0.00000 -0.00003 -0.00002 0.00002 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 89 3S 0.00000 0.00007 0.00000 0.00000 0.00000 90 3PX -0.00003 0.00008 0.00000 0.00008 0.00000 91 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00002 92 3PZ -0.00002 0.00014 0.00000 0.00008 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00001 0.00000 -0.00001 0.00000 105 3PX 0.00000 0.00006 -0.00001 0.00000 -0.00001 106 3PY 0.00000 0.00001 0.00000 -0.00001 0.00000 107 3PZ -0.00001 0.00005 0.00000 -0.00001 -0.00001 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00001 0.00000 0.00000 0.00000 0.00001 120 3PX 0.00001 0.00001 0.00006 -0.00002 0.00006 121 3PY 0.00001 -0.00002 0.00002 0.00001 0.00001 122 3PZ 0.00000 0.00000 0.00004 0.00000 0.00001 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00001 -0.00001 0.00000 0.00000 135 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 136 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00000 0.00001 0.00000 0.00001 0.00000 150 3PX 0.00001 -0.00002 0.00000 0.00000 0.00000 151 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00001 0.00003 0.00001 161 2PX -0.00001 -0.00002 0.00002 0.00011 0.00001 162 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 163 2PZ 0.00000 -0.00001 0.00001 0.00003 0.00000 164 3S -0.00008 -0.00023 -0.00001 0.00008 0.00002 165 3PX -0.00013 -0.00020 0.00005 0.00028 0.00007 166 3PY -0.00002 -0.00011 0.00004 0.00004 0.00000 167 3PZ -0.00009 -0.00011 0.00003 0.00003 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00002 0.00000 0.00002 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00005 -0.00001 0.00000 0.00000 0.00001 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05261 32 2S -0.01388 0.33258 33 2PX 0.00000 0.00000 0.35370 34 2PY 0.00000 0.00000 0.00000 0.42806 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.37251 36 3S -0.03168 0.22151 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.10354 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.06761 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.08664 40 4XX -0.00098 -0.00823 0.00000 0.00000 0.00000 41 4YY -0.00136 -0.00089 0.00000 0.00000 0.00000 42 4ZZ -0.00119 -0.00395 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00001 0.00018 0.00049 0.00002 0.00017 48 5 H 1S 0.00000 -0.00021 -0.00002 -0.00048 0.00001 49 2S 0.00025 -0.00404 -0.00034 -0.00663 -0.00022 50 6 H 1S -0.00228 0.03690 0.00794 0.03847 0.05131 51 2S -0.00156 0.01879 0.00288 0.02289 0.03190 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 -0.00004 0.00100 0.00005 -0.00012 54 8 O 1S 0.00000 -0.00007 -0.00042 -0.00007 -0.00030 55 2S -0.00002 0.00123 0.00794 0.00179 0.00540 56 2PX -0.00023 0.01164 0.01477 0.00636 0.01937 57 2PY -0.00005 0.00233 0.00493 -0.00073 0.00370 58 2PZ -0.00013 0.00563 0.02016 0.00360 0.00308 59 3S 0.00037 -0.00405 0.00780 -0.00266 0.00958 60 3PX -0.00205 0.02127 0.00872 0.00721 0.01956 61 3PY -0.00079 0.00710 0.00657 -0.00457 0.00651 62 3PZ -0.00126 0.01049 0.02145 0.00437 -0.00174 63 4XX -0.00006 0.00082 -0.00105 0.00079 0.00109 64 4YY -0.00001 0.00013 0.00047 0.00000 0.00044 65 4ZZ -0.00002 0.00024 0.00134 0.00049 -0.00045 66 4XY -0.00007 0.00081 0.00075 0.00022 0.00104 67 4XZ -0.00016 0.00148 0.00068 0.00040 0.00008 68 4YZ -0.00005 0.00045 0.00134 0.00014 0.00010 69 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00003 -0.00003 -0.00007 -0.00003 71 2PX 0.00000 -0.00004 0.00007 -0.00015 -0.00005 72 2PY 0.00000 -0.00017 -0.00008 -0.00034 -0.00005 73 2PZ 0.00000 0.00001 -0.00008 -0.00013 0.00003 74 3S -0.00001 -0.00010 -0.00115 0.00120 -0.00084 75 3PX 0.00003 -0.00090 0.00052 -0.00165 -0.00102 76 3PY 0.00012 -0.00335 -0.00153 -0.00361 -0.00042 77 3PZ -0.00001 0.00029 -0.00155 -0.00159 -0.00018 78 4XX 0.00000 0.00000 -0.00001 -0.00004 0.00002 79 4YY 0.00000 -0.00003 -0.00001 -0.00006 0.00001 80 4ZZ 0.00000 0.00000 0.00002 -0.00002 0.00000 81 4XY 0.00000 0.00002 0.00002 0.00012 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 83 4YZ 0.00000 0.00001 0.00001 0.00006 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00002 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 89 3S 0.00000 0.00000 -0.00010 -0.00008 -0.00011 90 3PX 0.00001 -0.00029 -0.00048 0.00014 -0.00123 91 3PY 0.00000 -0.00003 -0.00026 0.00002 -0.00039 92 3PZ 0.00001 -0.00023 -0.00085 0.00001 -0.00083 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 -0.00001 0.00000 -0.00002 101 2PX 0.00000 -0.00001 -0.00002 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 -0.00002 -0.00004 0.00000 -0.00004 104 3S 0.00000 -0.00003 0.00036 0.00000 0.00012 105 3PX 0.00002 -0.00059 -0.00051 0.00000 -0.00063 106 3PY 0.00000 0.00000 0.00000 0.00009 0.00000 107 3PZ 0.00002 -0.00062 -0.00030 0.00000 -0.00068 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 -0.00009 0.00003 -0.00002 0.00007 116 2PX 0.00000 0.00019 0.00186 0.00023 0.00122 117 2PY 0.00000 0.00001 0.00027 -0.00001 0.00012 118 2PZ 0.00000 0.00006 0.00077 0.00006 0.00032 119 3S 0.00005 -0.00009 -0.00022 -0.00008 0.00158 120 3PX 0.00000 0.00035 0.00670 0.00092 0.00586 121 3PY -0.00001 0.00032 0.00053 0.00001 0.00076 122 3PZ -0.00008 0.00091 0.00442 0.00082 0.00060 123 4XX 0.00000 0.00002 0.00007 0.00002 0.00005 124 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00002 0.00000 0.00001 127 4XZ 0.00000 0.00003 0.00011 0.00002 0.00002 128 4YZ 0.00000 0.00000 0.00001 0.00000 0.00001 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 131 2PX 0.00000 -0.00002 -0.00009 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00002 -0.00057 -0.00076 -0.00002 -0.00003 135 3PX 0.00005 -0.00086 -0.00005 -0.00002 -0.00005 136 3PY 0.00000 0.00001 0.00006 -0.00012 0.00000 137 3PZ 0.00000 -0.00002 -0.00003 0.00000 -0.00015 138 4XX 0.00000 0.00000 0.00002 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00000 -0.00005 -0.00069 0.00006 -0.00003 150 3PX 0.00000 0.00000 -0.00016 -0.00001 0.00000 151 3PY 0.00000 0.00001 0.00000 -0.00002 0.00001 152 3PZ 0.00000 0.00001 0.00003 0.00000 -0.00005 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 161 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 162 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 163 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 3S 0.00000 -0.00003 0.00006 -0.00004 -0.00007 165 3PX 0.00001 -0.00021 -0.00027 -0.00041 -0.00043 166 3PY 0.00000 -0.00001 0.00037 0.00007 0.00017 167 3PZ 0.00000 -0.00009 0.00001 -0.00034 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00001 0.00003 0.00000 0.00005 178 18 H 1S 0.00000 0.00000 -0.00001 -0.00001 0.00000 179 2S 0.00001 -0.00014 -0.00057 -0.00047 -0.00021 180 19 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 181 2S 0.00000 -0.00009 -0.00046 0.00000 0.00016 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00002 0.00008 -0.00003 -0.00002 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00001 0.00000 0.00004 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00001 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00002 0.00011 0.00000 0.00001 36 37 38 39 40 36 3S 0.29964 37 3PX 0.00000 0.12469 38 3PY 0.00000 0.00000 0.05429 39 3PZ 0.00000 0.00000 0.00000 0.08177 40 4XX -0.00569 0.00000 0.00000 0.00000 0.00257 41 4YY -0.00013 0.00000 0.00000 0.00000 -0.00022 42 4ZZ -0.00315 0.00000 0.00000 0.00000 -0.00017 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00021 0.00022 -0.00007 0.00011 0.00000 47 2S 0.00178 0.00190 -0.00023 0.00035 0.00004 48 5 H 1S -0.00438 -0.00015 -0.00396 0.00001 0.00000 49 2S -0.01600 -0.00044 -0.00968 0.00022 0.00021 50 6 H 1S 0.05109 0.00331 0.01136 0.02348 -0.00138 51 2S 0.03021 -0.00079 0.00771 0.02377 -0.00261 52 7 H 1S -0.00005 0.00032 0.00003 0.00001 0.00000 53 2S -0.00221 0.00602 0.00084 -0.00068 -0.00023 54 8 O 1S 0.00133 0.00029 -0.00027 0.00044 -0.00004 55 2S -0.02020 -0.00427 0.00287 -0.00588 0.00111 56 2PX 0.00349 0.00051 0.00069 0.00347 -0.00088 57 2PY 0.00289 -0.00129 0.00461 0.00029 0.00079 58 2PZ 0.00684 0.00776 0.00155 -0.00121 0.00394 59 3S -0.06294 -0.01155 0.00244 -0.01075 0.00124 60 3PX 0.00095 -0.00193 -0.00010 0.00196 -0.00176 61 3PY 0.00839 -0.00310 0.01104 0.00114 0.00111 62 3PZ 0.01609 0.00885 0.00298 -0.00698 0.00637 63 4XX 0.00153 -0.00127 0.00052 0.00104 -0.00004 64 4YY 0.00058 -0.00036 -0.00023 0.00029 0.00008 65 4ZZ 0.00101 0.00207 0.00016 -0.00055 0.00009 66 4XY 0.00017 0.00001 0.00020 0.00006 -0.00006 67 4XZ 0.00042 0.00000 0.00004 0.00005 -0.00001 68 4YZ 0.00017 0.00020 0.00012 0.00001 0.00018 69 9 O 1S -0.00013 0.00000 -0.00014 -0.00001 0.00000 70 2S 0.00200 0.00009 0.00147 0.00034 0.00000 71 2PX -0.00074 0.00019 -0.00020 -0.00007 0.00000 72 2PY -0.00427 0.00105 -0.00423 0.00087 0.00000 73 2PZ 0.00027 -0.00124 -0.00151 -0.00029 0.00000 74 3S 0.01262 -0.00127 0.00962 -0.00039 -0.00004 75 3PX -0.00356 -0.00142 0.00009 -0.00098 -0.00006 76 3PY -0.01640 0.00199 -0.01058 0.00302 -0.00001 77 3PZ 0.00196 -0.00482 -0.00484 -0.00248 0.00005 78 4XX 0.00004 -0.00009 -0.00019 0.00016 0.00000 79 4YY -0.00062 0.00005 -0.00056 0.00015 0.00000 80 4ZZ -0.00011 0.00011 -0.00017 -0.00006 0.00000 81 4XY 0.00000 0.00001 0.00010 0.00000 0.00000 82 4XZ 0.00000 0.00000 -0.00002 -0.00001 0.00000 83 4YZ -0.00001 0.00000 -0.00001 0.00000 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S -0.00015 0.00000 -0.00010 -0.00019 0.00000 86 2PX -0.00017 -0.00053 0.00037 -0.00080 0.00000 87 2PY -0.00004 -0.00022 0.00003 -0.00008 0.00000 88 2PZ -0.00040 -0.00056 0.00002 -0.00077 0.00000 89 3S -0.00079 -0.00069 -0.00029 -0.00045 0.00000 90 3PX -0.00156 -0.00149 0.00180 -0.00467 -0.00002 91 3PY -0.00041 -0.00149 0.00008 -0.00119 -0.00001 92 3PZ -0.00183 -0.00410 0.00119 -0.00299 -0.00002 93 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 94 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00001 -0.00001 0.00001 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 98 4YZ 0.00001 -0.00001 0.00000 0.00001 0.00000 99 11 C 1S 0.00001 0.00002 0.00000 0.00004 0.00000 100 2S 0.00008 -0.00065 0.00000 -0.00032 0.00000 101 2PX -0.00033 -0.00035 0.00000 -0.00045 0.00000 102 2PY 0.00000 0.00000 -0.00004 0.00000 0.00000 103 2PZ 0.00017 -0.00157 -0.00001 0.00009 0.00000 104 3S 0.00047 0.00174 0.00000 0.00066 -0.00004 105 3PX -0.00225 -0.00125 0.00000 -0.00273 0.00004 106 3PY 0.00000 0.00000 -0.00020 0.00000 0.00000 107 3PZ -0.00167 -0.00234 -0.00001 -0.00122 -0.00005 108 4XX 0.00000 0.00000 0.00000 -0.00003 0.00000 109 4YY -0.00002 -0.00003 0.00000 -0.00004 0.00000 110 4ZZ 0.00006 0.00014 0.00000 0.00012 0.00000 111 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 112 4XZ 0.00002 0.00005 0.00000 0.00010 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00014 0.00009 0.00000 0.00002 0.00000 115 2S -0.00004 -0.00126 -0.00033 0.00071 0.00003 116 2PX 0.00261 0.00615 0.00210 0.00580 0.00008 117 2PY 0.00094 0.00128 0.00017 0.00057 0.00002 118 2PZ -0.00004 0.00484 0.00095 0.00028 0.00007 119 3S 0.00280 -0.00116 -0.00008 0.00366 0.00050 120 3PX 0.00467 0.00922 0.00428 0.01036 0.00053 121 3PY 0.00185 0.00120 -0.00005 0.00121 0.00019 122 3PZ 0.00257 0.00994 0.00215 -0.00078 0.00046 123 4XX 0.00019 0.00050 0.00013 0.00022 0.00000 124 4YY -0.00014 -0.00024 0.00000 -0.00005 0.00000 125 4ZZ 0.00001 0.00010 -0.00004 -0.00002 0.00000 126 4XY 0.00002 0.00004 0.00000 0.00004 0.00000 127 4XZ 0.00013 0.00025 0.00005 0.00003 0.00000 128 4YZ 0.00000 0.00006 -0.00001 0.00000 0.00000 129 13 C 1S 0.00001 0.00004 0.00000 0.00000 0.00000 130 2S -0.00039 -0.00054 -0.00001 -0.00004 0.00000 131 2PX -0.00103 -0.00093 -0.00007 -0.00012 0.00001 132 2PY 0.00001 -0.00001 -0.00005 0.00000 0.00000 133 2PZ -0.00005 -0.00001 0.00000 -0.00009 0.00000 134 3S -0.00286 -0.00325 -0.00007 -0.00021 0.00002 135 3PX -0.00331 0.00014 -0.00011 -0.00021 0.00011 136 3PY 0.00010 0.00014 -0.00044 0.00001 0.00000 137 3PZ -0.00013 -0.00007 0.00000 -0.00061 0.00001 138 4XX 0.00014 0.00044 0.00001 0.00003 0.00000 139 4YY -0.00001 -0.00009 0.00000 0.00000 0.00000 140 4ZZ -0.00003 -0.00011 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 145 2S -0.00006 -0.00045 0.00004 -0.00001 0.00000 146 2PX -0.00015 -0.00059 -0.00006 -0.00002 0.00000 147 2PY -0.00004 -0.00004 -0.00001 -0.00001 0.00000 148 2PZ 0.00001 0.00003 0.00000 -0.00002 0.00000 149 3S -0.00107 -0.00500 0.00095 -0.00021 -0.00001 150 3PX -0.00024 -0.00061 -0.00019 -0.00001 0.00002 151 3PY -0.00032 0.00039 -0.00007 -0.00001 0.00000 152 3PZ 0.00008 0.00016 -0.00002 -0.00026 0.00000 153 4XX 0.00001 0.00003 0.00000 0.00000 0.00000 154 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 156 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00001 -0.00001 0.00000 0.00000 160 2S -0.00024 -0.00037 -0.00005 -0.00029 0.00000 161 2PX -0.00001 -0.00015 0.00030 -0.00014 0.00000 162 2PY -0.00053 -0.00023 -0.00029 -0.00013 0.00000 163 2PZ 0.00006 -0.00034 0.00026 0.00002 0.00000 164 3S -0.00063 0.00011 -0.00066 -0.00048 0.00001 165 3PX -0.00028 -0.00120 0.00185 -0.00121 -0.00002 166 3PY -0.00030 0.00116 -0.00036 0.00043 0.00003 167 3PZ 0.00002 -0.00058 0.00013 -0.00008 0.00000 168 4XX 0.00000 0.00001 0.00000 0.00003 0.00000 169 4YY 0.00002 -0.00002 0.00003 -0.00001 0.00000 170 4ZZ 0.00000 0.00004 -0.00003 0.00001 0.00000 171 4XY 0.00000 0.00001 0.00000 0.00001 0.00000 172 4XZ 0.00001 0.00005 -0.00003 0.00001 0.00000 173 4YZ 0.00001 0.00001 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 175 2S 0.00012 -0.00010 0.00017 0.00006 0.00000 176 17 H 1S -0.00001 0.00003 0.00001 -0.00004 0.00000 177 2S -0.00029 0.00045 0.00014 -0.00034 0.00000 178 18 H 1S -0.00045 -0.00066 0.00017 -0.00012 0.00000 179 2S -0.00291 -0.00300 0.00034 -0.00089 -0.00003 180 19 H 1S -0.00045 -0.00048 -0.00014 0.00009 0.00000 181 2S -0.00210 -0.00172 -0.00058 0.00049 -0.00004 182 20 H 1S 0.00002 0.00001 -0.00003 0.00000 0.00000 183 2S 0.00031 0.00085 -0.00059 -0.00014 0.00000 184 21 H 1S 0.00001 0.00000 0.00003 0.00000 0.00000 185 2S 0.00040 0.00007 0.00037 0.00002 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00004 0.00029 0.00001 0.00002 0.00000 188 23 H 1S 0.00001 0.00003 0.00000 0.00000 0.00000 189 2S 0.00045 0.00124 0.00011 0.00012 0.00000 41 42 43 44 45 41 4YY 0.00122 42 4ZZ -0.00012 0.00177 43 4XY 0.00000 0.00000 0.00157 44 4XZ 0.00000 0.00000 0.00000 0.00159 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00181 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 -0.00007 -0.00001 -0.00002 0.00000 48 5 H 1S 0.00001 0.00001 0.00001 0.00000 0.00004 49 2S -0.00032 0.00033 0.00001 0.00001 0.00022 50 6 H 1S -0.00041 0.00209 0.00064 0.00044 0.00359 51 2S -0.00056 0.00337 0.00014 0.00008 0.00064 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00009 0.00002 0.00001 -0.00001 54 8 O 1S 0.00000 -0.00001 -0.00005 -0.00009 -0.00003 55 2S -0.00019 0.00021 0.00087 0.00166 0.00057 56 2PX -0.00052 0.00162 0.00035 0.00279 0.00102 57 2PY 0.00017 0.00032 0.00028 0.00123 0.00016 58 2PZ -0.00025 -0.00069 0.00138 0.00027 0.00003 59 3S -0.00005 0.00060 0.00101 0.00119 0.00077 60 3PX -0.00162 0.00391 -0.00001 0.00080 0.00057 61 3PY -0.00053 0.00066 0.00077 0.00085 0.00048 62 3PZ -0.00071 -0.00229 0.00089 -0.00001 0.00000 63 4XX -0.00001 0.00005 0.00002 0.00001 -0.00002 64 4YY -0.00004 0.00003 0.00002 0.00010 0.00001 65 4ZZ 0.00000 -0.00003 0.00002 -0.00002 -0.00001 66 4XY 0.00000 0.00004 0.00000 0.00011 -0.00003 67 4XZ -0.00003 0.00000 0.00003 0.00007 0.00000 68 4YZ 0.00000 -0.00003 -0.00002 0.00002 0.00000 69 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00001 0.00000 0.00001 0.00000 0.00001 72 2PY 0.00002 0.00000 0.00001 0.00000 0.00001 73 2PZ 0.00001 0.00000 0.00001 0.00000 0.00000 74 3S 0.00013 -0.00001 -0.00002 -0.00004 0.00002 75 3PX 0.00010 0.00010 0.00006 0.00000 0.00008 76 3PY 0.00038 -0.00004 0.00008 -0.00004 0.00013 77 3PZ 0.00007 -0.00003 0.00006 0.00000 -0.00001 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00001 0.00000 0.00001 0.00000 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00001 0.00000 -0.00001 0.00000 90 3PX 0.00000 0.00006 -0.00001 0.00000 -0.00001 91 3PY 0.00000 0.00001 0.00000 -0.00001 0.00000 92 3PZ -0.00001 0.00005 0.00000 -0.00001 -0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 104 3S 0.00000 0.00007 0.00000 0.00000 0.00000 105 3PX -0.00003 0.00008 0.00000 0.00008 0.00000 106 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00002 107 3PZ -0.00002 0.00014 0.00000 0.00008 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00001 0.00003 0.00001 116 2PX -0.00001 -0.00002 0.00002 0.00011 0.00001 117 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 118 2PZ 0.00000 -0.00001 0.00001 0.00003 0.00000 119 3S -0.00008 -0.00023 -0.00001 0.00008 0.00002 120 3PX -0.00013 -0.00020 0.00005 0.00028 0.00007 121 3PY -0.00002 -0.00011 0.00004 0.00004 0.00000 122 3PZ -0.00009 -0.00011 0.00003 0.00003 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00001 0.00000 0.00001 0.00000 135 3PX 0.00001 -0.00002 0.00000 0.00000 0.00000 136 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00000 0.00001 -0.00001 0.00000 0.00000 150 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 151 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 152 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 3S 0.00001 0.00000 0.00000 0.00000 0.00001 165 3PX 0.00001 0.00001 0.00006 -0.00002 0.00006 166 3PY 0.00001 -0.00002 0.00002 0.00001 0.00001 167 3PZ 0.00000 0.00000 0.00004 0.00000 0.00001 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00005 -0.00001 0.00000 0.00000 0.00001 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00002 0.00000 0.00002 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 H 1S 0.22384 47 2S 0.11189 0.15551 48 5 H 1S 0.00000 -0.00001 0.21513 49 2S -0.00001 -0.00030 0.10465 0.14253 50 6 H 1S 0.00000 -0.00001 0.00000 -0.00011 0.21512 51 2S -0.00001 -0.00030 -0.00011 -0.00002 0.10464 52 7 H 1S -0.00071 -0.01130 0.00000 0.00002 0.00000 53 2S -0.01252 -0.04314 0.00002 0.00068 0.00002 54 8 O 1S 0.00000 0.00008 0.00000 0.00000 0.00000 55 2S -0.00006 -0.00109 0.00000 0.00002 -0.00005 56 2PX 0.00000 0.00071 0.00000 0.00009 -0.00002 57 2PY -0.00004 -0.00113 0.00000 0.00014 -0.00001 58 2PZ -0.00019 -0.00458 0.00000 -0.00001 -0.00014 59 3S -0.00220 -0.00660 0.00001 -0.00002 -0.00231 60 3PX 0.00067 0.00501 0.00002 0.00085 0.00014 61 3PY -0.00044 -0.00346 0.00003 0.00113 -0.00014 62 3PZ -0.00420 -0.01728 0.00001 -0.00016 -0.00334 63 4XX 0.00001 -0.00005 0.00000 0.00000 0.00002 64 4YY 0.00000 -0.00021 0.00000 0.00002 0.00000 65 4ZZ 0.00005 0.00068 0.00000 0.00000 0.00005 66 4XY 0.00001 0.00002 0.00000 0.00000 0.00001 67 4XZ 0.00006 0.00016 0.00000 0.00000 0.00005 68 4YZ 0.00003 -0.00006 0.00000 0.00000 0.00001 69 9 O 1S 0.00000 0.00008 0.00000 0.00013 0.00000 70 2S -0.00006 -0.00109 -0.00005 -0.00188 0.00000 71 2PX 0.00000 0.00071 -0.00002 -0.00014 0.00000 72 2PY -0.00004 -0.00113 -0.00001 -0.00015 0.00000 73 2PZ -0.00019 -0.00457 -0.00014 -0.00395 0.00000 74 3S -0.00220 -0.00660 -0.00231 -0.01051 0.00001 75 3PX 0.00067 0.00501 0.00014 0.00252 0.00002 76 3PY -0.00045 -0.00347 -0.00014 -0.00045 0.00003 77 3PZ -0.00420 -0.01727 -0.00334 -0.01531 0.00001 78 4XX 0.00001 -0.00005 0.00002 0.00006 0.00000 79 4YY 0.00000 -0.00021 0.00000 0.00015 0.00000 80 4ZZ 0.00005 0.00068 0.00005 0.00026 0.00000 81 4XY 0.00001 0.00002 0.00001 0.00002 0.00000 82 4XZ 0.00006 0.00016 0.00005 0.00006 0.00000 83 4YZ 0.00003 -0.00006 0.00001 0.00004 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00003 0.00000 86 2PX 0.00000 0.00004 0.00000 -0.00008 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 89 3S -0.00001 -0.00022 0.00002 0.00022 0.00000 90 3PX -0.00002 0.00020 -0.00006 -0.00057 0.00001 91 3PY 0.00000 -0.00001 0.00002 0.00020 0.00001 92 3PZ 0.00000 -0.00002 -0.00001 -0.00001 0.00001 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 -0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00004 0.00000 0.00002 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 104 3S -0.00001 -0.00022 0.00000 0.00014 0.00002 105 3PX -0.00002 0.00020 0.00001 0.00029 -0.00006 106 3PY 0.00000 -0.00001 0.00001 0.00024 0.00002 107 3PZ 0.00000 -0.00002 0.00001 0.00042 -0.00001 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00001 -0.00002 116 2PX 0.00000 0.00001 0.00000 0.00005 -0.00004 117 2PY 0.00000 0.00000 0.00000 0.00004 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00005 -0.00005 119 3S 0.00000 0.00009 0.00001 0.00013 -0.00085 120 3PX 0.00000 0.00008 0.00004 0.00076 -0.00135 121 3PY 0.00000 0.00007 -0.00001 -0.00011 -0.00001 122 3PZ 0.00000 -0.00002 0.00002 0.00058 -0.00053 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00002 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 132 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 133 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 134 3S 0.00000 0.00000 0.00002 0.00065 -0.00035 135 3PX 0.00000 0.00000 -0.00002 -0.00022 -0.00019 136 3PY 0.00000 0.00000 0.00000 -0.00004 -0.00006 137 3PZ 0.00000 0.00000 -0.00001 -0.00021 -0.00020 138 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 -0.00012 0.00000 146 2PX 0.00000 0.00000 -0.00001 0.00003 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00017 0.00000 149 3S 0.00000 0.00000 -0.00035 -0.00165 0.00002 150 3PX 0.00000 0.00000 -0.00019 0.00045 -0.00002 151 3PY 0.00000 0.00000 -0.00006 0.00004 0.00000 152 3PZ 0.00000 0.00000 -0.00020 -0.00017 -0.00001 153 4XX 0.00000 0.00000 0.00000 -0.00009 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00005 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00003 0.00000 160 2S 0.00000 0.00000 -0.00002 -0.00061 0.00000 161 2PX 0.00000 0.00001 -0.00004 -0.00176 0.00000 162 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 163 2PZ 0.00000 0.00000 -0.00005 -0.00194 0.00000 164 3S 0.00000 0.00009 -0.00085 -0.00507 0.00001 165 3PX 0.00000 0.00008 -0.00135 -0.00782 0.00004 166 3PY 0.00000 0.00007 -0.00001 -0.00004 -0.00001 167 3PZ 0.00000 -0.00002 -0.00053 -0.00548 0.00002 168 4XX 0.00000 0.00000 0.00000 -0.00003 0.00000 169 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00011 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00001 0.00006 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 175 2S 0.00000 0.00008 0.00000 -0.00010 0.00000 176 17 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 177 2S 0.00000 0.00008 0.00000 0.00001 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 -0.00004 -0.00013 180 19 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 181 2S 0.00000 0.00000 -0.00001 -0.00048 0.00064 182 20 H 1S 0.00000 0.00000 0.00000 0.00081 0.00000 183 2S 0.00000 0.00000 0.00064 0.00646 -0.00001 184 21 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00000 185 2S 0.00000 0.00000 -0.00013 0.00021 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 187 2S 0.00000 0.00000 0.00000 -0.00027 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00001 0.00000 51 52 53 54 55 51 2S 0.14250 52 7 H 1S 0.00002 0.22403 53 2S 0.00068 0.12518 0.21154 54 8 O 1S 0.00013 0.00000 0.00001 2.07561 55 2S -0.00188 -0.00004 -0.00042 -0.04155 0.50274 56 2PX -0.00014 -0.00022 -0.00591 0.00000 0.00000 57 2PY -0.00015 -0.00003 -0.00110 0.00000 0.00000 58 2PZ -0.00394 -0.00004 -0.00125 0.00000 0.00000 59 3S -0.01052 -0.00132 0.00071 -0.04120 0.45388 60 3PX 0.00252 -0.00548 -0.02470 0.00000 0.00000 61 3PY -0.00045 -0.00051 -0.00360 0.00000 0.00000 62 3PZ -0.01530 -0.00094 -0.00541 0.00000 0.00000 63 4XX 0.00006 0.00008 0.00050 -0.00054 -0.00044 64 4YY 0.00015 0.00000 -0.00032 -0.00042 -0.00460 65 4ZZ 0.00026 -0.00001 -0.00031 -0.00043 -0.00427 66 4XY 0.00002 0.00002 -0.00016 0.00000 0.00000 67 4XZ 0.00006 0.00001 0.00003 0.00000 0.00000 68 4YZ 0.00004 0.00000 -0.00002 0.00000 0.00000 69 9 O 1S 0.00000 0.00000 0.00001 0.00000 0.00000 70 2S 0.00002 -0.00004 -0.00042 0.00000 0.00000 71 2PX 0.00009 -0.00022 -0.00591 0.00000 0.00000 72 2PY 0.00014 -0.00003 -0.00110 0.00000 -0.00001 73 2PZ -0.00001 -0.00004 -0.00125 0.00000 0.00000 74 3S -0.00002 -0.00132 0.00071 -0.00001 0.00034 75 3PX 0.00085 -0.00548 -0.02469 0.00000 0.00000 76 3PY 0.00113 -0.00051 -0.00359 0.00003 -0.00069 77 3PZ -0.00016 -0.00094 -0.00542 0.00000 0.00000 78 4XX 0.00000 0.00008 0.00050 0.00000 0.00000 79 4YY 0.00002 0.00000 -0.00032 0.00000 0.00000 80 4ZZ 0.00000 -0.00001 -0.00031 0.00000 0.00000 81 4XY 0.00000 0.00002 -0.00016 0.00000 0.00000 82 4XZ 0.00000 0.00001 0.00003 0.00000 0.00000 83 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00002 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 89 3S 0.00014 0.00000 0.00001 0.00000 0.00001 90 3PX 0.00029 0.00000 0.00011 0.00000 0.00001 91 3PY 0.00024 0.00000 0.00000 0.00000 0.00000 92 3PZ 0.00042 0.00000 0.00004 0.00000 0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00003 0.00000 0.00000 0.00000 0.00000 101 2PX -0.00008 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00002 0.00000 0.00000 0.00000 0.00000 104 3S 0.00022 0.00000 0.00001 0.00000 -0.00004 105 3PX -0.00057 0.00000 0.00011 0.00000 -0.00008 106 3PY 0.00020 0.00000 0.00000 0.00000 0.00000 107 3PZ -0.00001 0.00000 0.00004 0.00000 -0.00004 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00003 0.00000 0.00000 0.00000 0.00000 115 2S -0.00061 0.00000 0.00000 0.00000 0.00000 116 2PX -0.00176 0.00000 0.00000 0.00000 0.00000 117 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 118 2PZ -0.00193 0.00000 0.00000 0.00000 0.00000 119 3S -0.00506 0.00000 -0.00003 0.00000 0.00003 120 3PX -0.00782 0.00000 -0.00004 0.00001 -0.00019 121 3PY -0.00004 0.00000 -0.00002 0.00000 0.00002 122 3PZ -0.00547 0.00000 -0.00001 0.00000 -0.00005 123 4XX -0.00003 0.00000 0.00000 0.00000 0.00000 124 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00011 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00006 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S -0.00012 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00003 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00017 0.00000 0.00000 0.00000 0.00000 134 3S -0.00165 0.00000 0.00000 0.00000 0.00000 135 3PX 0.00045 0.00000 0.00000 0.00000 0.00000 136 3PY 0.00004 0.00000 0.00000 0.00000 0.00000 137 3PZ -0.00017 0.00000 0.00000 0.00000 0.00000 138 4XX -0.00009 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00005 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00002 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 148 2PZ -0.00002 0.00000 0.00000 0.00000 0.00000 149 3S 0.00065 0.00000 0.00000 0.00000 0.00000 150 3PX -0.00022 0.00000 0.00000 0.00000 0.00000 151 3PY -0.00004 0.00000 0.00000 0.00000 0.00000 152 3PZ -0.00021 0.00000 0.00000 0.00000 0.00000 153 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00001 0.00000 0.00000 0.00000 0.00000 161 2PX 0.00005 0.00000 0.00000 0.00000 0.00000 162 2PY 0.00004 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00005 0.00000 0.00000 0.00000 0.00000 164 3S 0.00013 0.00000 -0.00003 0.00000 0.00000 165 3PX 0.00076 0.00000 -0.00004 0.00000 0.00001 166 3PY -0.00011 0.00000 -0.00002 0.00000 -0.00001 167 3PZ 0.00058 0.00000 -0.00001 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00001 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S -0.00010 0.00000 0.00000 0.00000 0.00000 178 18 H 1S -0.00007 0.00000 0.00000 0.00000 0.00000 179 2S 0.00021 0.00000 0.00000 0.00000 0.00004 180 19 H 1S 0.00081 0.00000 0.00000 0.00000 0.00000 181 2S 0.00646 0.00000 0.00000 0.00000 0.00000 182 20 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 183 2S -0.00048 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S -0.00004 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00001 0.00000 0.00000 0.00000 0.00000 188 23 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 189 2S -0.00027 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 2PX 0.61893 57 2PY 0.00000 0.66751 58 2PZ 0.00000 0.00000 0.74390 59 3S 0.00000 0.00000 0.00000 0.76058 60 3PX 0.18662 0.00000 0.00000 0.00000 0.23556 61 3PY 0.00000 0.21362 0.00000 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.24768 0.00000 0.00000 63 4XX 0.00000 0.00000 0.00000 -0.00047 0.00000 64 4YY 0.00000 0.00000 0.00000 -0.01247 0.00000 65 4ZZ 0.00000 0.00000 0.00000 -0.00754 0.00000 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 70 2S 0.00000 -0.00001 0.00000 0.00034 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00018 72 2PY 0.00000 -0.00010 0.00000 -0.00120 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 -0.00120 0.00000 0.00560 0.00000 75 3PX 0.00018 0.00000 0.00000 0.00000 0.00196 76 3PY 0.00000 -0.00639 0.00000 -0.00581 0.00000 77 3PZ 0.00000 0.00000 -0.00009 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00002 0.00000 -0.00029 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00004 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00003 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 89 3S 0.00001 0.00001 -0.00001 0.00005 0.00010 90 3PX 0.00006 0.00000 0.00007 -0.00003 0.00072 91 3PY 0.00001 0.00000 0.00000 0.00000 0.00007 92 3PZ 0.00003 0.00001 0.00001 0.00006 0.00039 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 -0.00002 -0.00007 101 2PX 0.00000 0.00000 0.00000 -0.00015 -0.00015 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 -0.00006 -0.00006 104 3S 0.00011 0.00000 0.00015 -0.00009 0.00108 105 3PX -0.00009 -0.00003 0.00008 -0.00141 0.00001 106 3PY -0.00001 -0.00001 -0.00003 -0.00002 -0.00010 107 3PZ 0.00012 -0.00001 0.00015 -0.00037 0.00098 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00002 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 -0.00007 -0.00021 116 2PX -0.00001 0.00000 0.00000 -0.00041 -0.00135 117 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 118 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 119 3S -0.00041 -0.00001 -0.00010 -0.00081 -0.00355 120 3PX -0.00133 0.00003 -0.00016 -0.00261 -0.00697 121 3PY -0.00007 -0.00003 -0.00002 0.00001 -0.00044 122 3PZ -0.00013 0.00000 0.00014 -0.00035 -0.00072 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00005 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 0.00000 0.00003 0.00014 135 3PX -0.00001 0.00000 0.00000 0.00013 0.00000 136 3PY 0.00000 0.00000 0.00000 0.00001 0.00002 137 3PZ 0.00000 0.00000 0.00000 0.00000 0.00006 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00000 0.00000 0.00000 0.00001 0.00007 150 3PX 0.00000 0.00000 0.00000 0.00000 0.00002 151 3PY 0.00000 0.00000 0.00000 0.00001 0.00002 152 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 3S 0.00000 0.00000 0.00000 -0.00003 -0.00007 165 3PX 0.00001 0.00001 0.00000 0.00012 0.00007 166 3PY -0.00002 0.00000 0.00000 -0.00004 -0.00023 167 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 177 2S 0.00000 0.00000 0.00003 0.00019 0.00013 178 18 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00001 179 2S 0.00000 0.00004 0.00000 0.00036 0.00001 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00001 0.00000 0.00000 0.00005 0.00014 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 61 62 63 64 65 61 3PY 0.27448 62 3PZ 0.00000 0.33563 63 4XX 0.00000 0.00000 0.00074 64 4YY 0.00000 0.00000 -0.00009 0.00293 65 4ZZ 0.00000 0.00000 0.00001 -0.00010 0.00115 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00003 0.00000 0.00000 0.00000 0.00000 70 2S -0.00069 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY -0.00639 0.00000 0.00000 0.00002 0.00000 73 2PZ 0.00000 -0.00009 0.00000 0.00000 0.00000 74 3S -0.00581 0.00000 0.00000 -0.00029 0.00001 75 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 3PY -0.02512 0.00000 -0.00010 0.00006 -0.00002 77 3PZ 0.00000 -0.00046 0.00000 0.00000 0.00000 78 4XX -0.00010 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00006 0.00000 0.00000 0.00003 0.00000 80 4ZZ -0.00002 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 -0.00004 0.00000 0.00000 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX -0.00001 0.00003 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 89 3S 0.00009 -0.00006 0.00000 0.00000 0.00000 90 3PX -0.00021 0.00090 -0.00002 0.00000 0.00001 91 3PY -0.00002 0.00005 -0.00001 0.00000 0.00000 92 3PZ 0.00002 0.00010 -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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00004 0.00000 0.00000 0.00000 101 2PX -0.00004 -0.00005 0.00000 0.00000 0.00000 102 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 103 2PZ -0.00001 0.00002 0.00000 0.00000 0.00000 104 3S 0.00004 0.00114 0.00001 0.00000 -0.00001 105 3PX -0.00038 0.00081 0.00001 -0.00003 0.00003 106 3PY -0.00009 -0.00014 0.00000 0.00000 0.00000 107 3PZ -0.00013 0.00064 0.00001 -0.00001 0.00000 108 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 116 2PX 0.00001 -0.00019 0.00001 0.00000 0.00000 117 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00006 0.00000 0.00000 0.00000 119 3S -0.00006 -0.00072 0.00001 0.00002 0.00002 120 3PX 0.00021 -0.00104 0.00023 -0.00004 -0.00002 121 3PY -0.00023 -0.00009 0.00000 0.00000 0.00000 122 3PZ -0.00002 0.00126 0.00002 0.00000 0.00000 123 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S -0.00002 -0.00003 0.00000 0.00000 0.00000 135 3PX -0.00002 -0.00001 0.00000 0.00000 0.00000 136 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00005 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00001 -0.00001 0.00000 0.00000 0.00000 150 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 151 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 152 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 3S -0.00004 0.00000 0.00000 0.00000 0.00000 165 3PX 0.00013 0.00001 0.00000 0.00000 0.00000 166 3PY 0.00002 -0.00003 0.00000 0.00000 0.00000 167 3PZ 0.00002 0.00001 0.00000 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 177 2S 0.00000 0.00013 0.00000 0.00000 -0.00001 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00025 0.00003 -0.00001 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 -0.00006 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 4XY 0.00154 67 4XZ 0.00000 0.00055 68 4YZ 0.00000 0.00000 0.00156 69 9 O 1S 0.00000 0.00000 0.00000 2.07561 70 2S 0.00000 0.00000 0.00000 -0.04155 0.50274 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 0.00000 0.00000 -0.04121 0.45392 75 3PX 0.00004 0.00000 0.00000 0.00000 0.00000 76 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00054 -0.00044 79 4YY 0.00000 0.00000 0.00000 -0.00042 -0.00460 80 4ZZ 0.00000 0.00000 0.00000 -0.00043 -0.00427 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00000 0.00000 0.00000 -0.00004 90 3PX 0.00001 0.00000 0.00000 0.00000 -0.00008 91 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 0.00000 0.00001 105 3PX 0.00000 0.00004 0.00000 0.00000 0.00001 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00001 0.00000 0.00000 0.00001 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PX 0.00001 0.00002 0.00000 0.00000 0.00001 121 3PY -0.00001 0.00000 0.00000 0.00000 -0.00001 122 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 3S 0.00000 0.00000 0.00000 0.00000 0.00003 165 3PX 0.00000 0.00000 0.00000 0.00001 -0.00020 166 3PY 0.00000 0.00000 0.00000 0.00000 0.00002 167 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00004 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.61891 72 2PY 0.00000 0.66746 73 2PZ 0.00000 0.00000 0.74392 74 3S 0.00000 0.00000 0.00000 0.76070 75 3PX 0.18662 0.00000 0.00000 0.00000 0.23556 76 3PY 0.00000 0.21361 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.24769 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00047 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.01246 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00755 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 -0.00002 -0.00007 86 2PX 0.00000 0.00000 0.00000 -0.00015 -0.00015 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 -0.00006 -0.00006 89 3S 0.00012 0.00000 0.00015 -0.00009 0.00108 90 3PX -0.00009 -0.00003 0.00008 -0.00141 0.00001 91 3PY -0.00001 -0.00001 -0.00003 -0.00002 -0.00010 92 3PZ 0.00012 -0.00001 0.00015 -0.00037 0.00099 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 0.00000 -0.00002 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00003 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 104 3S 0.00001 0.00001 -0.00001 0.00005 0.00010 105 3PX 0.00006 0.00000 0.00007 -0.00003 0.00072 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00007 107 3PZ 0.00003 0.00001 0.00001 0.00006 0.00039 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00000 0.00000 -0.00003 -0.00007 120 3PX 0.00001 0.00001 0.00000 0.00012 0.00007 121 3PY -0.00002 0.00000 0.00000 -0.00004 -0.00023 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 0.00000 0.00001 0.00007 135 3PX 0.00000 0.00000 0.00000 0.00000 0.00002 136 3PY 0.00000 0.00000 0.00000 0.00001 0.00002 137 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00000 0.00000 0.00000 0.00003 0.00014 150 3PX -0.00001 0.00000 0.00000 0.00013 0.00000 151 3PY 0.00000 0.00000 0.00000 0.00001 0.00002 152 3PZ 0.00000 0.00000 0.00000 0.00000 0.00006 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 -0.00007 -0.00022 161 2PX -0.00001 0.00000 0.00000 -0.00041 -0.00135 162 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 163 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 164 3S -0.00042 -0.00001 -0.00010 -0.00081 -0.00357 165 3PX -0.00134 0.00003 -0.00016 -0.00262 -0.00698 166 3PY -0.00007 -0.00003 -0.00002 0.00001 -0.00044 167 3PZ -0.00013 0.00000 0.00014 -0.00035 -0.00073 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00005 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 175 2S 0.00000 0.00000 0.00003 0.00019 0.00014 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00001 0.00000 0.00000 0.00005 0.00014 184 21 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00001 185 2S 0.00000 0.00004 0.00000 0.00036 0.00001 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.27449 77 3PZ 0.00000 0.33566 78 4XX 0.00000 0.00000 0.00074 79 4YY 0.00000 0.00000 -0.00009 0.00293 80 4ZZ 0.00000 0.00000 0.00001 -0.00010 0.00115 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 -0.00004 0.00000 0.00000 0.00000 86 2PX -0.00004 -0.00005 0.00000 0.00000 0.00000 87 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 88 2PZ -0.00001 0.00002 0.00000 0.00000 0.00000 89 3S 0.00004 0.00114 0.00001 0.00000 -0.00001 90 3PX -0.00038 0.00081 0.00001 -0.00003 0.00003 91 3PY -0.00009 -0.00014 0.00000 0.00000 0.00000 92 3PZ -0.00013 0.00065 0.00001 -0.00001 0.00000 93 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 -0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX -0.00001 0.00003 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 104 3S 0.00009 -0.00006 0.00000 0.00000 0.00000 105 3PX -0.00021 0.00090 -0.00002 0.00000 0.00001 106 3PY -0.00002 0.00005 -0.00001 0.00000 0.00000 107 3PZ 0.00002 0.00010 -0.00001 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S -0.00004 0.00000 0.00000 0.00000 0.00000 120 3PX 0.00013 0.00001 0.00000 0.00000 0.00000 121 3PY 0.00002 -0.00002 0.00000 0.00000 0.00000 122 3PZ 0.00002 0.00001 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00001 -0.00001 0.00000 0.00000 0.00000 135 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 136 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S -0.00002 -0.00003 0.00000 0.00000 0.00000 150 3PX -0.00002 -0.00001 0.00000 0.00000 0.00000 151 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PZ 0.00000 0.00005 0.00000 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 161 2PX 0.00001 -0.00019 0.00001 0.00000 0.00000 162 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00000 0.00006 0.00000 0.00000 0.00000 164 3S -0.00006 -0.00072 0.00001 0.00002 0.00002 165 3PX 0.00021 -0.00104 0.00023 -0.00004 -0.00002 166 3PY -0.00023 -0.00009 0.00000 0.00000 0.00000 167 3PZ -0.00002 0.00126 0.00002 0.00000 0.00000 168 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 175 2S 0.00000 0.00013 0.00000 0.00000 -0.00001 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 -0.00006 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00025 0.00003 -0.00001 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 4XY 0.00154 82 4XZ 0.00000 0.00055 83 4YZ 0.00000 0.00000 0.00156 84 10 C 1S 0.00000 0.00000 0.00000 2.05282 85 2S 0.00000 0.00000 0.00000 -0.01370 0.32755 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00000 0.00000 -0.02917 0.19680 90 3PX 0.00000 0.00004 0.00000 0.00000 0.00000 91 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 -0.00098 -0.00926 94 4YY 0.00000 0.00000 0.00000 -0.00134 -0.00220 95 4ZZ 0.00000 0.00000 0.00000 -0.00141 -0.00117 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 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00046 100 2S 0.00000 0.00000 0.00000 -0.00046 0.00935 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 -0.00253 0.03966 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 -0.00031 0.01099 105 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00000 0.00000 0.00000 -0.00167 0.02306 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 -0.00038 109 4YY 0.00000 0.00000 0.00000 -0.00026 0.00361 110 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00051 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 -0.00009 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 -0.00024 118 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00016 119 3S 0.00000 0.00000 0.00000 0.00005 -0.00115 120 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 121 3PY 0.00000 0.00000 0.00000 0.00007 -0.00138 122 3PZ 0.00000 0.00000 0.00000 0.00007 -0.00140 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00003 125 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 134 3S 0.00000 0.00000 0.00000 0.00002 -0.00042 135 3PX 0.00000 0.00000 0.00000 0.00001 -0.00016 136 3PY 0.00000 0.00000 0.00000 0.00001 -0.00023 137 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00023 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 -0.00004 146 2PX 0.00000 0.00000 0.00000 0.00000 -0.00006 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00018 149 3S 0.00000 0.00000 0.00000 0.00004 -0.00071 150 3PX 0.00000 0.00000 0.00000 0.00004 -0.00086 151 3PY 0.00000 0.00000 0.00000 0.00000 0.00003 152 3PZ 0.00000 0.00000 0.00000 0.00012 -0.00201 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00060 160 2S 0.00000 0.00000 0.00000 -0.00055 0.01175 161 2PX 0.00000 0.00000 0.00000 -0.00010 0.00158 162 2PY 0.00000 0.00000 0.00000 -0.00069 0.00980 163 2PZ 0.00000 0.00000 0.00000 -0.00217 0.03226 164 3S 0.00000 0.00000 0.00000 -0.00073 0.01369 165 3PX 0.00001 0.00002 0.00000 0.00003 -0.00012 166 3PY -0.00001 0.00000 0.00000 -0.00067 0.00768 167 3PZ 0.00000 -0.00001 0.00000 -0.00155 0.01812 168 4XX 0.00000 0.00000 0.00000 0.00001 -0.00053 169 4YY 0.00000 0.00000 0.00000 0.00002 -0.00045 170 4ZZ 0.00000 0.00000 0.00000 -0.00014 0.00189 171 4XY 0.00000 0.00000 0.00000 -0.00001 0.00009 172 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00017 173 4YZ 0.00000 0.00000 0.00000 -0.00013 0.00141 174 16 H 1S 0.00000 0.00000 0.00000 -0.00201 0.03151 175 2S 0.00000 0.00000 0.00000 -0.00121 0.01248 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00017 177 2S 0.00000 0.00000 0.00000 0.00019 -0.00255 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00013 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00014 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00019 185 2S 0.00000 0.00000 0.00000 0.00019 -0.00279 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 -0.00004 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00001 86 87 88 89 90 86 2PX 0.35515 87 2PY 0.00000 0.41442 88 2PZ 0.00000 0.00000 0.40212 89 3S 0.00000 0.00000 0.00000 0.23667 90 3PX 0.12498 0.00000 0.00000 0.00000 0.14685 91 3PY 0.00000 0.07777 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.06991 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 -0.00540 0.00000 94 4YY 0.00000 0.00000 0.00000 -0.00177 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00011 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 C 1S 0.00000 -0.00253 0.00000 -0.00031 0.00000 100 2S 0.00000 0.03966 0.00000 0.01099 0.00000 101 2PX 0.01518 0.00000 0.00000 0.00000 0.02443 102 2PY 0.00000 0.09673 0.00000 0.03107 0.00000 103 2PZ 0.00000 0.00000 0.00346 0.00000 0.00000 104 3S 0.00000 0.03106 0.00000 -0.00467 0.00000 105 3PX 0.02443 0.00000 0.00000 0.00000 0.04129 106 3PY 0.00000 0.01798 0.00000 0.01031 0.00000 107 3PZ 0.00000 0.00000 0.01020 0.00000 0.00000 108 4XX 0.00000 -0.00084 0.00000 -0.00083 0.00000 109 4YY 0.00000 0.00229 0.00000 0.00381 0.00000 110 4ZZ 0.00000 -0.00133 0.00000 -0.00199 0.00000 111 4XY 0.00204 0.00000 0.00000 0.00000 0.00130 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00201 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 115 2S -0.00002 -0.00030 -0.00005 -0.00108 -0.00010 116 2PX -0.00004 0.00000 -0.00001 -0.00004 -0.00102 117 2PY -0.00002 -0.00052 -0.00005 -0.00519 0.00000 118 2PZ -0.00002 -0.00036 -0.00005 0.00148 0.00004 119 3S -0.00026 -0.00152 -0.00166 -0.00123 -0.00022 120 3PX -0.00115 -0.00027 -0.00016 -0.00079 -0.00495 121 3PY -0.00035 0.00058 -0.00015 -0.00657 -0.00034 122 3PZ -0.00034 -0.00242 -0.00021 0.00329 -0.00048 123 4XX 0.00000 0.00000 0.00000 -0.00007 0.00000 124 4YY 0.00000 0.00014 0.00001 0.00044 -0.00002 125 4ZZ 0.00000 -0.00002 0.00000 -0.00011 0.00003 126 4XY 0.00001 0.00000 0.00000 0.00000 0.00005 127 4XZ 0.00001 0.00000 0.00000 -0.00002 0.00010 128 4YZ 0.00000 0.00009 0.00000 0.00013 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00002 0.00001 130 2S 0.00000 0.00000 0.00000 -0.00038 -0.00025 131 2PX 0.00000 -0.00001 0.00000 -0.00067 -0.00013 132 2PY 0.00001 0.00001 -0.00002 -0.00021 0.00023 133 2PZ -0.00001 -0.00002 0.00000 -0.00082 -0.00037 134 3S -0.00012 -0.00033 -0.00038 -0.00472 -0.00083 135 3PX -0.00001 -0.00039 0.00004 -0.00270 0.00002 136 3PY 0.00041 0.00008 -0.00088 -0.00122 0.00171 137 3PZ 0.00000 -0.00044 -0.00001 -0.00311 -0.00033 138 4XX 0.00000 0.00000 0.00000 -0.00001 0.00002 139 4YY 0.00000 0.00000 0.00000 0.00001 -0.00003 140 4ZZ 0.00000 0.00000 0.00000 0.00003 -0.00001 141 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 142 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00002 0.00006 145 2S -0.00006 0.00000 -0.00014 -0.00047 -0.00094 146 2PX 0.00004 0.00000 -0.00026 0.00037 0.00032 147 2PY 0.00000 0.00000 0.00000 -0.00002 0.00002 148 2PZ -0.00015 0.00000 -0.00039 -0.00145 -0.00148 149 3S -0.00205 0.00001 -0.00159 0.00196 -0.00722 150 3PX 0.00011 0.00003 -0.00298 0.00125 -0.00007 151 3PY 0.00004 0.00013 0.00007 0.00007 0.00010 152 3PZ -0.00037 -0.00001 -0.00290 -0.00137 -0.00113 153 4XX -0.00001 0.00000 0.00001 -0.00003 -0.00023 154 4YY 0.00000 0.00000 0.00000 -0.00007 0.00001 155 4ZZ 0.00006 0.00000 0.00004 0.00018 0.00049 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00003 0.00002 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S -0.00008 -0.00064 -0.00230 0.00057 0.00019 160 2S 0.00108 0.00958 0.03310 0.00548 -0.00087 161 2PX 0.01559 0.00035 0.00937 0.00072 0.02581 162 2PY -0.00035 -0.00036 0.02654 0.01080 -0.00098 163 2PZ 0.01188 0.02711 0.03733 0.01333 0.00535 164 3S 0.00012 0.00626 0.03439 -0.01158 -0.00246 165 3PX 0.02858 -0.00001 0.00426 0.00067 0.04681 166 3PY -0.00075 -0.00083 0.01065 0.00480 -0.00117 167 3PZ 0.00650 0.01221 0.00354 0.00210 0.00504 168 4XX 0.00006 -0.00020 -0.00091 -0.00040 -0.00018 169 4YY -0.00001 -0.00025 -0.00035 -0.00145 -0.00002 170 4ZZ 0.00049 0.00199 -0.00092 0.00253 0.00048 171 4XY 0.00029 0.00000 0.00026 0.00003 0.00021 172 4XZ 0.00134 0.00012 0.00019 0.00004 0.00103 173 4YZ 0.00027 -0.00004 0.00193 0.00037 0.00002 174 16 H 1S 0.01630 0.02419 0.05813 0.04222 0.00788 175 2S 0.01123 0.01527 0.03819 0.03626 0.00865 176 17 H 1S -0.00001 -0.00057 -0.00013 -0.00414 0.00006 177 2S -0.00037 -0.00816 -0.00201 -0.01645 -0.00018 178 18 H 1S 0.00000 0.00000 0.00000 0.00014 0.00000 179 2S 0.00000 0.00052 0.00003 0.00203 -0.00002 180 19 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 181 2S 0.00000 0.00000 -0.00001 0.00032 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00005 0.00007 183 2S 0.00018 0.00002 0.00021 0.00086 0.00129 184 21 H 1S 0.00000 -0.00048 -0.00026 -0.00397 0.00003 185 2S 0.00008 -0.00661 -0.00295 -0.01341 0.00028 186 22 H 1S -0.00001 0.00000 0.00000 -0.00013 -0.00083 187 2S -0.00059 0.00000 0.00019 -0.00096 -0.00342 188 23 H 1S 0.00000 0.00000 0.00000 0.00004 0.00007 189 2S 0.00010 -0.00001 -0.00002 0.00062 0.00138 91 92 93 94 95 91 3PY 0.05807 92 3PZ 0.00000 0.05818 93 4XX 0.00000 0.00000 0.00073 94 4YY 0.00000 0.00000 0.00004 0.00115 95 4ZZ 0.00000 0.00000 0.00008 -0.00018 0.00110 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 C 1S -0.00167 0.00000 0.00000 -0.00026 0.00000 100 2S 0.02307 0.00000 -0.00038 0.00361 -0.00051 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.01798 0.00000 -0.00084 0.00229 -0.00133 103 2PZ 0.00000 0.01020 0.00000 0.00000 0.00000 104 3S 0.01030 0.00000 -0.00083 0.00381 -0.00199 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00190 0.00000 -0.00069 0.00115 -0.00204 107 3PZ 0.00000 0.01004 0.00000 0.00000 0.00000 108 4XX -0.00069 0.00000 0.00002 -0.00006 0.00001 109 4YY 0.00115 0.00000 -0.00006 -0.00007 -0.00001 110 4ZZ -0.00204 0.00000 0.00001 -0.00001 0.00002 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00046 0.00000 0.00000 0.00000 114 12 C 1S 0.00010 -0.00009 0.00000 0.00000 0.00000 115 2S -0.00226 0.00033 0.00000 0.00002 0.00000 116 2PX -0.00028 -0.00020 0.00000 0.00001 0.00000 117 2PY -0.00558 0.00027 0.00000 0.00006 0.00000 118 2PZ 0.00101 0.00049 0.00000 0.00003 0.00001 119 3S -0.00338 -0.00104 0.00003 0.00012 0.00003 120 3PX -0.00136 -0.00077 0.00001 0.00003 -0.00003 121 3PY -0.00205 0.00089 0.00000 0.00017 0.00007 122 3PZ 0.00197 -0.00058 -0.00001 -0.00003 0.00011 123 4XX -0.00017 -0.00006 0.00000 0.00000 0.00000 124 4YY 0.00071 0.00000 0.00000 0.00000 0.00000 125 4ZZ -0.00016 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 127 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00016 0.00002 0.00000 0.00000 0.00000 129 13 C 1S 0.00001 0.00001 0.00000 0.00000 0.00000 130 2S -0.00015 -0.00013 0.00000 0.00000 0.00000 131 2PX -0.00021 -0.00049 0.00000 0.00000 0.00000 132 2PY 0.00009 -0.00050 0.00000 0.00000 0.00000 133 2PZ -0.00079 -0.00015 0.00000 0.00000 0.00000 134 3S -0.00209 -0.00150 0.00002 0.00003 -0.00003 135 3PX -0.00093 -0.00135 0.00000 -0.00001 0.00002 136 3PY -0.00003 -0.00232 0.00000 0.00004 -0.00006 137 3PZ -0.00223 -0.00045 0.00002 -0.00001 -0.00001 138 4XX -0.00005 -0.00002 0.00000 0.00000 0.00000 139 4YY 0.00003 -0.00001 0.00000 0.00000 0.00000 140 4ZZ 0.00002 0.00006 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 142 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00002 -0.00001 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00005 0.00000 0.00000 0.00000 145 2S -0.00004 -0.00079 0.00000 0.00000 0.00001 146 2PX -0.00004 0.00003 0.00000 0.00000 0.00003 147 2PY 0.00017 -0.00003 0.00000 0.00000 0.00000 148 2PZ -0.00017 -0.00112 0.00001 0.00000 0.00004 149 3S -0.00019 0.00182 0.00005 -0.00012 0.00023 150 3PX -0.00003 -0.00127 0.00003 -0.00008 0.00023 151 3PY 0.00106 0.00000 0.00000 0.00000 0.00000 152 3PZ -0.00025 -0.00149 0.00014 -0.00013 0.00024 153 4XX -0.00001 0.00016 0.00000 0.00000 0.00000 154 4YY 0.00000 -0.00010 0.00000 0.00000 0.00000 155 4ZZ 0.00002 0.00005 0.00000 0.00000 0.00000 156 4XY -0.00002 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00008 0.00000 0.00000 0.00000 158 4YZ -0.00005 0.00000 0.00000 0.00000 0.00000 159 15 C 1S -0.00040 -0.00061 0.00001 0.00001 -0.00012 160 2S 0.00362 0.01568 -0.00036 -0.00045 0.00170 161 2PX -0.00025 0.00447 0.00004 -0.00002 0.00041 162 2PY 0.00130 0.00875 -0.00019 -0.00027 0.00200 163 2PZ 0.01498 0.00074 -0.00062 -0.00070 -0.00077 164 3S 0.00205 0.01607 -0.00084 -0.00065 0.00205 165 3PX -0.00111 0.00456 -0.00011 -0.00014 0.00051 166 3PY 0.00079 0.00413 -0.00027 -0.00054 0.00077 167 3PZ 0.01102 0.00064 -0.00018 -0.00048 -0.00084 168 4XX -0.00046 -0.00021 0.00002 -0.00001 0.00001 169 4YY -0.00041 -0.00028 0.00000 0.00004 -0.00017 170 4ZZ 0.00106 -0.00076 -0.00002 -0.00012 0.00004 171 4XY -0.00001 0.00004 0.00000 0.00000 0.00000 172 4XZ -0.00002 0.00003 0.00000 -0.00002 0.00004 173 4YZ -0.00001 0.00005 -0.00004 0.00000 -0.00008 174 16 H 1S 0.00986 0.02404 -0.00036 -0.00081 0.00181 175 2S 0.00742 0.01857 0.00032 -0.00130 0.00240 176 17 H 1S -0.00333 0.00017 0.00000 0.00002 0.00000 177 2S -0.01333 0.00033 0.00010 -0.00017 0.00015 178 18 H 1S 0.00034 -0.00001 0.00000 0.00000 0.00000 179 2S 0.00381 0.00011 0.00000 -0.00001 0.00000 180 19 H 1S 0.00002 0.00001 0.00000 0.00000 0.00000 181 2S 0.00031 0.00023 0.00000 0.00000 0.00000 182 20 H 1S 0.00004 0.00006 0.00000 0.00000 0.00000 183 2S 0.00040 0.00019 0.00000 0.00000 -0.00002 184 21 H 1S -0.00003 -0.00158 0.00000 0.00009 -0.00003 185 2S -0.00224 -0.00516 0.00000 0.00098 -0.00058 186 22 H 1S -0.00001 0.00002 0.00000 0.00000 0.00000 187 2S -0.00002 0.00000 0.00000 0.00000 0.00001 188 23 H 1S -0.00002 0.00004 0.00000 0.00000 0.00000 189 2S -0.00036 -0.00003 0.00000 0.00000 0.00000 96 97 98 99 100 96 4XY 0.00077 97 4XZ 0.00000 0.00070 98 4YZ 0.00000 0.00000 0.00134 99 11 C 1S 0.00000 0.00000 0.00000 2.05282 100 2S 0.00000 0.00000 0.00000 -0.01370 0.32755 101 2PX 0.00204 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00201 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 -0.02917 0.19680 105 3PX 0.00130 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00046 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 -0.00098 -0.00926 109 4YY 0.00000 0.00000 0.00000 -0.00134 -0.00220 110 4ZZ 0.00000 0.00000 0.00000 -0.00141 -0.00118 111 4XY -0.00009 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 -0.00025 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00060 115 2S 0.00000 0.00000 0.00003 -0.00055 0.01175 116 2PX 0.00002 0.00000 0.00001 -0.00010 0.00159 117 2PY 0.00000 0.00000 0.00008 -0.00069 0.00979 118 2PZ 0.00001 0.00000 0.00003 -0.00217 0.03226 119 3S 0.00000 0.00000 0.00022 -0.00073 0.01369 120 3PX 0.00022 -0.00004 0.00003 0.00003 -0.00012 121 3PY -0.00001 0.00000 0.00021 -0.00067 0.00768 122 3PZ 0.00006 0.00000 0.00003 -0.00155 0.01812 123 4XX 0.00000 0.00000 0.00000 0.00001 -0.00053 124 4YY 0.00000 0.00000 0.00000 0.00002 -0.00046 125 4ZZ 0.00000 0.00000 0.00000 -0.00014 0.00189 126 4XY 0.00000 0.00000 0.00000 -0.00001 0.00009 127 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00017 128 4YZ 0.00000 0.00000 0.00000 -0.00013 0.00141 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 -0.00004 131 2PX 0.00000 0.00000 0.00000 0.00000 -0.00006 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00018 134 3S -0.00002 0.00001 -0.00001 0.00004 -0.00071 135 3PX 0.00000 0.00000 -0.00002 0.00004 -0.00086 136 3PY 0.00000 -0.00001 0.00000 0.00000 0.00003 137 3PZ 0.00000 0.00001 -0.00002 0.00012 -0.00201 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00001 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00004 0.00000 0.00000 -0.00001 149 3S 0.00000 0.00007 -0.00001 0.00002 -0.00042 150 3PX 0.00000 0.00004 -0.00001 0.00001 -0.00016 151 3PY 0.00002 0.00000 -0.00006 0.00001 -0.00023 152 3PZ 0.00000 0.00016 -0.00001 0.00001 -0.00023 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S -0.00001 -0.00002 -0.00014 0.00000 0.00000 160 2S 0.00010 0.00017 0.00145 0.00000 -0.00009 161 2PX 0.00035 0.00110 0.00027 0.00000 0.00000 162 2PY 0.00000 0.00021 -0.00003 0.00000 -0.00024 163 2PZ 0.00029 0.00021 0.00176 0.00000 -0.00016 164 3S 0.00005 0.00000 0.00074 0.00005 -0.00115 165 3PX 0.00034 0.00069 0.00003 0.00000 -0.00001 166 3PY 0.00000 0.00000 0.00005 0.00007 -0.00138 167 3PZ 0.00009 0.00003 0.00010 0.00007 -0.00140 168 4XX 0.00000 0.00000 -0.00005 0.00000 0.00000 169 4YY 0.00000 -0.00004 0.00001 0.00000 0.00003 170 4ZZ -0.00002 0.00005 -0.00009 0.00000 -0.00001 171 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 172 4XZ -0.00001 -0.00003 -0.00003 0.00000 0.00000 173 4YZ 0.00000 -0.00001 0.00002 0.00000 0.00001 174 16 H 1S 0.00071 0.00150 0.00268 0.00000 -0.00017 175 2S 0.00016 0.00026 0.00061 0.00019 -0.00255 176 17 H 1S 0.00002 0.00000 0.00006 -0.00201 0.03151 177 2S 0.00008 0.00000 0.00029 -0.00121 0.01248 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00019 179 2S 0.00000 0.00000 -0.00001 0.00019 -0.00279 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00014 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00006 0.00000 0.00000 185 2S 0.00001 -0.00001 0.00016 0.00000 0.00013 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00001 -0.00003 0.00000 0.00000 0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00001 0.00000 0.00000 0.00000 -0.00004 101 102 103 104 105 101 2PX 0.35513 102 2PY 0.00000 0.41443 103 2PZ 0.00000 0.00000 0.40212 104 3S 0.00000 0.00000 0.00000 0.23664 105 3PX 0.12497 0.00000 0.00000 0.00000 0.14684 106 3PY 0.00000 0.07776 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.06991 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 -0.00540 0.00000 109 4YY 0.00000 0.00000 0.00000 -0.00176 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00011 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S -0.00008 -0.00064 -0.00230 0.00057 0.00019 115 2S 0.00109 0.00958 0.03310 0.00549 -0.00087 116 2PX 0.01558 0.00035 0.00939 0.00073 0.02581 117 2PY -0.00035 -0.00036 0.02653 0.01080 -0.00098 118 2PZ 0.01190 0.02709 0.03732 0.01332 0.00536 119 3S 0.00012 0.00626 0.03439 -0.01155 -0.00246 120 3PX 0.02858 -0.00001 0.00427 0.00068 0.04681 121 3PY -0.00075 -0.00083 0.01065 0.00481 -0.00117 122 3PZ 0.00651 0.01220 0.00354 0.00209 0.00505 123 4XX 0.00006 -0.00020 -0.00091 -0.00040 -0.00018 124 4YY -0.00001 -0.00025 -0.00035 -0.00145 -0.00002 125 4ZZ 0.00050 0.00199 -0.00092 0.00253 0.00048 126 4XY 0.00029 0.00000 0.00026 0.00003 0.00021 127 4XZ 0.00134 0.00012 0.00019 0.00004 0.00103 128 4YZ 0.00027 -0.00004 0.00193 0.00037 0.00002 129 13 C 1S 0.00000 0.00000 0.00000 0.00002 0.00006 130 2S -0.00006 0.00000 -0.00014 -0.00047 -0.00094 131 2PX 0.00004 0.00000 -0.00026 0.00037 0.00032 132 2PY 0.00000 0.00000 0.00000 -0.00002 0.00002 133 2PZ -0.00015 0.00000 -0.00039 -0.00145 -0.00148 134 3S -0.00205 0.00001 -0.00159 0.00196 -0.00722 135 3PX 0.00011 0.00003 -0.00298 0.00125 -0.00007 136 3PY 0.00004 0.00013 0.00007 0.00007 0.00009 137 3PZ -0.00037 -0.00001 -0.00291 -0.00137 -0.00113 138 4XX -0.00001 0.00000 0.00001 -0.00003 -0.00023 139 4YY 0.00000 0.00000 0.00000 -0.00007 0.00001 140 4ZZ 0.00006 0.00000 0.00004 0.00018 0.00049 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00003 0.00002 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00002 0.00001 145 2S 0.00000 0.00000 0.00000 -0.00038 -0.00025 146 2PX 0.00000 -0.00001 0.00000 -0.00067 -0.00013 147 2PY 0.00001 0.00001 -0.00002 -0.00021 0.00023 148 2PZ -0.00001 -0.00002 0.00000 -0.00082 -0.00037 149 3S -0.00012 -0.00033 -0.00038 -0.00472 -0.00083 150 3PX -0.00001 -0.00039 0.00004 -0.00270 0.00002 151 3PY 0.00041 0.00008 -0.00088 -0.00122 0.00171 152 3PZ 0.00000 -0.00044 -0.00001 -0.00310 -0.00033 153 4XX 0.00000 0.00000 0.00000 -0.00001 0.00002 154 4YY 0.00000 0.00000 0.00000 0.00001 -0.00003 155 4ZZ 0.00000 0.00000 0.00000 0.00003 -0.00001 156 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 157 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 160 2S -0.00002 -0.00030 -0.00005 -0.00108 -0.00010 161 2PX -0.00004 0.00000 -0.00001 -0.00004 -0.00102 162 2PY -0.00002 -0.00052 -0.00005 -0.00519 0.00000 163 2PZ -0.00002 -0.00036 -0.00005 0.00148 0.00004 164 3S -0.00026 -0.00152 -0.00166 -0.00123 -0.00022 165 3PX -0.00116 -0.00027 -0.00016 -0.00079 -0.00495 166 3PY -0.00035 0.00058 -0.00015 -0.00657 -0.00034 167 3PZ -0.00034 -0.00242 -0.00021 0.00329 -0.00048 168 4XX 0.00000 0.00000 0.00000 -0.00007 0.00000 169 4YY 0.00000 0.00014 0.00001 0.00044 -0.00002 170 4ZZ 0.00000 -0.00002 0.00000 -0.00011 0.00003 171 4XY 0.00001 0.00000 0.00000 0.00000 0.00005 172 4XZ 0.00001 0.00000 0.00000 -0.00002 0.00010 173 4YZ 0.00000 0.00009 0.00000 0.00013 0.00000 174 16 H 1S -0.00001 -0.00057 -0.00013 -0.00414 0.00006 175 2S -0.00037 -0.00815 -0.00201 -0.01645 -0.00018 176 17 H 1S 0.01628 0.02421 0.05812 0.04222 0.00787 177 2S 0.01122 0.01528 0.03819 0.03626 0.00864 178 18 H 1S 0.00000 -0.00048 -0.00026 -0.00397 0.00003 179 2S 0.00008 -0.00661 -0.00295 -0.01341 0.00029 180 19 H 1S 0.00000 0.00000 0.00000 0.00005 0.00007 181 2S 0.00018 0.00002 0.00021 0.00085 0.00129 182 20 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 183 2S 0.00000 0.00000 -0.00001 0.00032 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00014 0.00000 185 2S 0.00000 0.00052 0.00003 0.00203 -0.00002 186 22 H 1S 0.00000 0.00000 0.00000 0.00004 0.00007 187 2S 0.00010 -0.00001 -0.00002 0.00062 0.00138 188 23 H 1S -0.00001 0.00000 0.00000 -0.00013 -0.00083 189 2S -0.00059 0.00000 0.00019 -0.00096 -0.00342 106 107 108 109 110 106 3PY 0.05805 107 3PZ 0.00000 0.05816 108 4XX 0.00000 0.00000 0.00073 109 4YY 0.00000 0.00000 0.00004 0.00115 110 4ZZ 0.00000 0.00000 0.00008 -0.00018 0.00110 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S -0.00040 -0.00061 0.00001 0.00001 -0.00012 115 2S 0.00362 0.01568 -0.00036 -0.00045 0.00170 116 2PX -0.00025 0.00447 0.00004 -0.00002 0.00041 117 2PY 0.00130 0.00874 -0.00019 -0.00027 0.00200 118 2PZ 0.01498 0.00074 -0.00062 -0.00070 -0.00077 119 3S 0.00205 0.01608 -0.00084 -0.00065 0.00204 120 3PX -0.00111 0.00457 -0.00011 -0.00014 0.00052 121 3PY 0.00079 0.00413 -0.00027 -0.00054 0.00077 122 3PZ 0.01101 0.00065 -0.00018 -0.00048 -0.00084 123 4XX -0.00046 -0.00021 0.00002 -0.00001 0.00001 124 4YY -0.00041 -0.00028 0.00000 0.00004 -0.00017 125 4ZZ 0.00106 -0.00076 -0.00002 -0.00012 0.00004 126 4XY -0.00001 0.00004 0.00000 0.00000 0.00000 127 4XZ -0.00002 0.00003 0.00000 -0.00002 0.00004 128 4YZ -0.00001 0.00005 -0.00004 0.00000 -0.00008 129 13 C 1S 0.00000 0.00005 0.00000 0.00000 0.00000 130 2S -0.00004 -0.00079 0.00000 0.00000 0.00001 131 2PX -0.00004 0.00003 0.00000 0.00000 0.00003 132 2PY 0.00017 -0.00003 0.00000 0.00000 0.00000 133 2PZ -0.00017 -0.00112 0.00001 0.00000 0.00004 134 3S -0.00019 0.00182 0.00005 -0.00012 0.00023 135 3PX -0.00003 -0.00127 0.00003 -0.00008 0.00023 136 3PY 0.00107 0.00000 0.00000 0.00000 0.00000 137 3PZ -0.00025 -0.00149 0.00014 -0.00013 0.00024 138 4XX -0.00001 0.00016 0.00000 0.00000 0.00000 139 4YY 0.00000 -0.00010 0.00000 0.00000 0.00000 140 4ZZ 0.00002 0.00005 0.00000 0.00000 0.00000 141 4XY -0.00002 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00008 0.00000 0.00000 0.00000 143 4YZ -0.00005 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00001 0.00001 0.00000 0.00000 0.00000 145 2S -0.00015 -0.00013 0.00000 0.00000 0.00000 146 2PX -0.00021 -0.00049 0.00000 0.00000 0.00000 147 2PY 0.00009 -0.00050 0.00000 0.00000 0.00000 148 2PZ -0.00079 -0.00015 0.00000 0.00000 0.00000 149 3S -0.00209 -0.00150 0.00002 0.00003 -0.00003 150 3PX -0.00093 -0.00135 0.00000 -0.00001 0.00002 151 3PY -0.00003 -0.00233 0.00000 0.00004 -0.00006 152 3PZ -0.00223 -0.00045 0.00002 -0.00001 -0.00001 153 4XX -0.00005 -0.00002 0.00000 0.00000 0.00000 154 4YY 0.00003 -0.00001 0.00000 0.00000 0.00000 155 4ZZ 0.00002 0.00006 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 157 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00002 -0.00001 0.00000 0.00000 0.00000 159 15 C 1S 0.00010 -0.00009 0.00000 0.00000 0.00000 160 2S -0.00226 0.00033 0.00000 0.00002 0.00000 161 2PX -0.00028 -0.00020 0.00000 0.00001 0.00000 162 2PY -0.00558 0.00027 0.00000 0.00006 0.00000 163 2PZ 0.00101 0.00049 0.00000 0.00003 0.00001 164 3S -0.00338 -0.00104 0.00003 0.00012 0.00003 165 3PX -0.00136 -0.00076 0.00001 0.00003 -0.00003 166 3PY -0.00205 0.00089 0.00000 0.00017 0.00007 167 3PZ 0.00197 -0.00058 -0.00001 -0.00003 0.00011 168 4XX -0.00017 -0.00006 0.00000 0.00000 0.00000 169 4YY 0.00071 0.00000 0.00000 0.00000 0.00000 170 4ZZ -0.00016 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 172 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00016 0.00002 0.00000 0.00000 0.00000 174 16 H 1S -0.00333 0.00017 0.00000 0.00002 0.00000 175 2S -0.01333 0.00033 0.00010 -0.00017 0.00015 176 17 H 1S 0.00986 0.02404 -0.00036 -0.00080 0.00181 177 2S 0.00743 0.01857 0.00032 -0.00129 0.00240 178 18 H 1S -0.00003 -0.00158 0.00000 0.00009 -0.00003 179 2S -0.00224 -0.00516 0.00000 0.00098 -0.00058 180 19 H 1S 0.00004 0.00006 0.00000 0.00000 0.00000 181 2S 0.00040 0.00019 0.00000 0.00000 -0.00002 182 20 H 1S 0.00002 0.00001 0.00000 0.00000 0.00000 183 2S 0.00031 0.00023 0.00000 0.00000 0.00000 184 21 H 1S 0.00034 -0.00001 0.00000 0.00000 0.00000 185 2S 0.00381 0.00011 0.00000 -0.00001 0.00000 186 22 H 1S -0.00002 0.00004 0.00000 0.00000 0.00000 187 2S -0.00036 -0.00003 0.00000 0.00000 0.00000 188 23 H 1S -0.00001 0.00002 0.00000 0.00000 0.00000 189 2S -0.00002 0.00000 0.00000 0.00000 0.00001 111 112 113 114 115 111 4XY 0.00077 112 4XZ 0.00000 0.00070 113 4YZ 0.00000 0.00000 0.00134 114 12 C 1S -0.00001 -0.00002 -0.00014 2.05493 115 2S 0.00010 0.00017 0.00145 -0.01338 0.32601 116 2PX 0.00035 0.00110 0.00028 0.00000 0.00000 117 2PY 0.00000 0.00021 -0.00003 0.00000 0.00000 118 2PZ 0.00029 0.00021 0.00176 0.00000 0.00000 119 3S 0.00005 0.00000 0.00074 -0.03626 0.23448 120 3PX 0.00034 0.00069 0.00003 0.00000 0.00000 121 3PY 0.00000 0.00000 0.00005 0.00000 0.00000 122 3PZ 0.00009 0.00003 0.00010 0.00000 0.00000 123 4XX 0.00000 0.00000 -0.00005 -0.00092 -0.00901 124 4YY 0.00000 -0.00004 0.00001 -0.00146 0.00117 125 4ZZ -0.00002 0.00005 -0.00009 -0.00109 -0.00530 126 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 127 4XZ -0.00001 -0.00002 -0.00003 0.00000 0.00000 128 4YZ 0.00000 -0.00001 0.00002 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00020 130 2S 0.00000 0.00001 0.00000 -0.00020 0.00515 131 2PX 0.00000 0.00002 0.00000 -0.00064 0.01323 132 2PY 0.00000 0.00000 0.00000 -0.00019 0.00380 133 2PZ 0.00000 0.00004 0.00000 -0.00062 0.01221 134 3S 0.00000 0.00007 -0.00001 0.00028 0.00640 135 3PX 0.00000 0.00004 -0.00001 -0.00067 0.01063 136 3PY 0.00002 0.00000 -0.00006 -0.00022 0.00175 137 3PZ 0.00000 0.00016 -0.00001 -0.00061 0.01011 138 4XX 0.00000 0.00000 0.00000 -0.00001 0.00020 139 4YY 0.00000 0.00000 0.00000 0.00000 -0.00018 140 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00030 141 4XY 0.00000 0.00000 0.00000 -0.00003 0.00045 142 4XZ 0.00000 0.00000 0.00000 -0.00007 0.00120 143 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00043 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 146 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 147 2PY 0.00000 0.00000 0.00000 0.00000 -0.00011 148 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 149 3S -0.00002 0.00001 -0.00001 -0.00001 -0.00053 150 3PX 0.00000 0.00000 -0.00002 0.00000 -0.00025 151 3PY 0.00000 -0.00001 0.00000 0.00009 -0.00230 152 3PZ 0.00000 0.00001 -0.00002 0.00000 -0.00033 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00003 0.00000 -0.00002 161 2PX 0.00002 0.00000 0.00001 0.00000 0.00000 162 2PY 0.00000 0.00000 0.00008 0.00000 -0.00006 163 2PZ 0.00001 0.00000 0.00003 0.00000 0.00000 164 3S 0.00000 0.00000 0.00022 0.00007 -0.00081 165 3PX 0.00022 -0.00004 0.00003 0.00000 0.00000 166 3PY -0.00001 0.00000 0.00021 0.00010 -0.00055 167 3PZ 0.00006 0.00000 0.00003 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00002 0.00000 0.00006 0.00000 0.00000 175 2S 0.00009 0.00000 0.00029 0.00000 0.00013 176 17 H 1S 0.00071 0.00150 0.00268 0.00000 -0.00021 177 2S 0.00016 0.00026 0.00061 0.00026 -0.00353 178 18 H 1S 0.00000 0.00000 0.00006 -0.00197 0.03104 179 2S 0.00001 -0.00001 0.00016 -0.00122 0.01265 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00014 181 2S 0.00000 0.00000 0.00000 0.00018 -0.00271 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00008 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 -0.00001 0.00000 0.00002 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00001 0.00000 0.00000 0.00000 0.00006 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00018 189 2S -0.00001 -0.00003 0.00000 0.00017 -0.00314 116 117 118 119 120 116 2PX 0.34894 117 2PY 0.00000 0.41139 118 2PZ 0.00000 0.00000 0.39187 119 3S 0.00000 0.00000 0.00000 0.29349 120 3PX 0.11486 0.00000 0.00000 0.00000 0.13462 121 3PY 0.00000 0.07560 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.09432 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 -0.00634 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00257 0.00000 125 4ZZ 0.00000 0.00000 0.00000 -0.00501 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S -0.00048 -0.00024 -0.00060 0.00005 -0.00012 130 2S 0.00949 0.00422 0.01171 0.00398 0.00415 131 2PX 0.00744 0.00781 0.02213 0.01011 -0.00083 132 2PY 0.00741 -0.00061 0.00604 0.00280 0.00414 133 2PZ 0.01972 0.00706 0.00977 0.01394 0.00690 134 3S 0.00839 0.01039 0.01789 -0.00481 -0.00514 135 3PX -0.00107 0.00493 0.01371 0.00531 -0.00501 136 3PY 0.00522 0.00043 0.00356 0.00027 0.00442 137 3PZ 0.01285 0.00455 -0.00081 0.00943 0.00660 138 4XX -0.00058 0.00027 0.00081 0.00087 -0.00132 139 4YY -0.00015 -0.00006 -0.00016 -0.00033 0.00012 140 4ZZ 0.00102 0.00026 -0.00066 -0.00007 0.00173 141 4XY 0.00019 0.00003 0.00068 0.00016 0.00000 142 4XZ 0.00038 0.00065 0.00044 0.00057 0.00000 143 4YZ 0.00066 0.00003 0.00025 0.00022 0.00015 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S -0.00002 -0.00008 -0.00002 -0.00029 -0.00019 146 2PX -0.00001 -0.00002 -0.00002 0.00030 0.00004 147 2PY -0.00011 -0.00027 -0.00006 -0.00115 -0.00077 148 2PZ -0.00002 -0.00003 -0.00001 -0.00023 -0.00017 149 3S 0.00050 -0.00351 -0.00080 -0.00131 0.00307 150 3PX 0.00003 -0.00004 -0.00033 0.00110 0.00056 151 3PY -0.00057 -0.00465 -0.00096 -0.00452 -0.00001 152 3PZ 0.00000 -0.00042 0.00003 -0.00082 -0.00001 153 4XX 0.00000 0.00000 0.00000 -0.00002 0.00010 154 4YY 0.00000 0.00001 0.00001 0.00002 -0.00010 155 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00008 156 4XY 0.00000 0.00002 0.00001 0.00001 0.00000 157 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 158 4YZ 0.00001 0.00001 0.00001 0.00004 0.00005 159 15 C 1S 0.00000 0.00000 0.00000 0.00007 0.00000 160 2S 0.00000 -0.00006 0.00000 -0.00081 0.00000 161 2PX -0.00004 0.00000 0.00000 0.00000 -0.00162 162 2PY 0.00000 -0.00019 0.00000 -0.00121 0.00000 163 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 164 3S 0.00000 -0.00121 0.00000 -0.00459 0.00000 165 3PX -0.00162 0.00000 0.00000 0.00000 -0.00866 166 3PY 0.00000 0.00107 0.00000 -0.00156 0.00000 167 3PZ 0.00000 0.00000 -0.00080 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00001 0.00000 0.00002 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00011 0.00000 175 2S -0.00001 0.00019 0.00034 0.00160 -0.00013 176 17 H 1S -0.00005 0.00000 -0.00066 -0.00370 0.00035 177 2S -0.00095 0.00000 -0.01003 -0.01436 0.00090 178 18 H 1S 0.00168 0.09663 0.00025 0.04211 0.00016 179 2S 0.00087 0.06397 -0.00001 0.02299 -0.00061 180 19 H 1S -0.00004 0.00000 -0.00050 -0.00280 0.00059 181 2S 0.00023 -0.00011 -0.00843 -0.01128 0.00426 182 20 H 1S 0.00000 0.00000 0.00000 0.00005 0.00000 183 2S 0.00000 0.00015 0.00016 0.00050 -0.00026 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00006 0.00000 0.00022 0.00003 186 22 H 1S 0.00000 0.00000 0.00000 -0.00003 0.00020 187 2S 0.00021 0.00010 0.00001 -0.00016 0.00182 188 23 H 1S -0.00038 -0.00001 -0.00009 -0.00075 -0.00497 189 2S -0.00668 -0.00010 -0.00069 -0.00116 -0.01771 121 122 123 124 125 121 3PY 0.05433 122 3PZ 0.00000 0.08687 123 4XX 0.00000 0.00000 0.00127 124 4YY 0.00000 0.00000 -0.00013 0.00185 125 4ZZ 0.00000 0.00000 0.00007 -0.00028 0.00134 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S -0.00021 -0.00038 -0.00002 0.00001 -0.00001 130 2S 0.00297 0.00604 0.00042 -0.00028 0.00022 131 2PX 0.00089 0.01048 -0.00061 -0.00027 0.00060 132 2PY -0.00148 0.00316 0.00035 -0.00006 0.00031 133 2PZ 0.00184 -0.00057 0.00093 -0.00028 -0.00077 134 3S 0.00622 0.01217 0.00131 -0.00156 0.00064 135 3PX 0.00062 0.00828 -0.00060 -0.00062 0.00079 136 3PY -0.00069 0.00153 0.00037 -0.00036 0.00021 137 3PZ 0.00083 -0.00343 0.00097 -0.00059 -0.00074 138 4XX 0.00038 0.00124 0.00005 -0.00002 -0.00009 139 4YY -0.00035 -0.00033 -0.00003 0.00002 -0.00003 140 4ZZ 0.00001 -0.00087 -0.00010 -0.00004 0.00005 141 4XY 0.00014 0.00018 -0.00003 0.00000 0.00000 142 4XZ 0.00006 0.00000 -0.00003 -0.00002 -0.00002 143 4YZ 0.00011 0.00000 0.00001 0.00000 -0.00003 144 14 C 1S 0.00004 0.00003 0.00000 0.00000 0.00000 145 2S -0.00092 -0.00047 0.00000 0.00001 0.00000 146 2PX 0.00112 -0.00065 0.00000 0.00000 0.00000 147 2PY -0.00110 -0.00094 -0.00001 0.00005 -0.00001 148 2PZ 0.00066 0.00002 0.00000 0.00000 0.00000 149 3S -0.00621 -0.00390 -0.00008 0.00027 -0.00006 150 3PX 0.00211 -0.00136 0.00000 -0.00001 -0.00001 151 3PY -0.00398 -0.00237 -0.00013 0.00057 -0.00012 152 3PZ 0.00054 0.00059 -0.00002 0.00002 0.00001 153 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 154 4YY 0.00004 0.00003 0.00000 0.00000 0.00000 155 4ZZ -0.00003 0.00003 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00006 0.00000 0.00000 0.00000 157 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00002 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00010 0.00000 0.00000 0.00000 0.00000 160 2S -0.00055 0.00000 0.00000 0.00000 0.00000 161 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PY 0.00107 0.00000 0.00000 0.00001 0.00000 163 2PZ 0.00000 -0.00080 0.00000 0.00000 0.00000 164 3S -0.00156 0.00000 0.00000 0.00002 0.00001 165 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PY 0.00452 0.00000 0.00000 -0.00003 -0.00002 167 3PZ 0.00000 -0.00320 0.00000 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY -0.00003 0.00000 0.00000 0.00000 0.00000 170 4ZZ -0.00002 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 -0.00004 0.00000 0.00000 0.00000 174 16 H 1S 0.00005 0.00019 0.00000 0.00000 0.00000 175 2S 0.00099 0.00242 0.00000 -0.00002 0.00001 176 17 H 1S -0.00008 -0.00328 0.00001 -0.00001 0.00009 177 2S -0.00023 -0.01420 0.00032 -0.00036 0.00050 178 18 H 1S 0.04339 0.00025 -0.00100 0.00749 -0.00121 179 2S 0.04211 -0.00009 -0.00193 0.00678 -0.00286 180 19 H 1S 0.00001 -0.00303 -0.00001 0.00000 0.00011 181 2S -0.00019 -0.01435 -0.00034 -0.00014 0.00103 182 20 H 1S -0.00004 0.00007 0.00000 0.00000 0.00000 183 2S -0.00014 0.00109 0.00001 -0.00002 0.00000 184 21 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 185 2S -0.00012 0.00001 0.00000 0.00000 0.00000 186 22 H 1S -0.00011 0.00004 0.00000 0.00000 0.00000 187 2S -0.00020 0.00028 0.00000 -0.00002 0.00001 188 23 H 1S 0.00025 -0.00047 0.00013 0.00000 -0.00001 189 2S 0.00063 0.00030 0.00093 -0.00012 -0.00025 126 127 128 129 130 126 4XY 0.00038 127 4XZ 0.00000 0.00090 128 4YZ 0.00000 0.00000 0.00071 129 13 C 1S -0.00002 -0.00007 -0.00003 2.05093 130 2S 0.00037 0.00108 0.00043 -0.01173 0.30675 131 2PX 0.00020 0.00032 0.00066 0.00000 0.00000 132 2PY 0.00004 0.00059 0.00003 0.00000 0.00000 133 2PZ 0.00058 0.00036 0.00028 0.00000 0.00000 134 3S 0.00018 0.00073 0.00027 -0.03468 0.23023 135 3PX 0.00000 0.00000 0.00019 0.00000 0.00000 136 3PY 0.00009 0.00017 0.00005 0.00000 0.00000 137 3PZ 0.00014 0.00000 0.00000 0.00000 0.00000 138 4XX -0.00001 0.00003 -0.00001 -0.00136 -0.00117 139 4YY 0.00000 -0.00004 0.00000 -0.00123 -0.00373 140 4ZZ -0.00002 -0.00001 -0.00002 -0.00136 -0.00110 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00002 0.00002 0.00001 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00013 145 2S 0.00000 0.00000 0.00000 -0.00013 0.00357 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00003 -0.00001 0.00002 -0.00105 0.02296 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00004 0.00000 0.00003 0.00033 0.00284 150 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 151 3PY 0.00010 -0.00006 0.00008 -0.00140 0.02012 152 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 -0.00023 154 4YY 0.00000 0.00000 0.00000 -0.00011 0.00253 155 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00022 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 161 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 162 2PY 0.00000 0.00000 0.00000 0.00000 -0.00008 163 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 164 3S 0.00000 0.00000 0.00000 0.00000 -0.00029 165 3PX -0.00001 0.00000 0.00000 0.00000 -0.00019 166 3PY 0.00000 0.00000 0.00000 0.00004 -0.00092 167 3PZ 0.00000 0.00000 -0.00004 0.00003 -0.00047 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00003 -0.00001 0.00000 0.00000 177 2S 0.00000 0.00013 -0.00004 0.00000 0.00008 178 18 H 1S 0.00018 0.00001 0.00002 0.00000 -0.00012 179 2S 0.00003 0.00000 0.00001 0.00017 -0.00247 180 19 H 1S 0.00000 0.00002 0.00000 -0.00165 0.02726 181 2S -0.00001 -0.00005 -0.00003 -0.00051 0.00973 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00011 183 2S 0.00000 0.00000 0.00000 0.00010 -0.00181 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00006 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00013 187 2S -0.00001 0.00000 0.00000 0.00014 -0.00231 188 23 H 1S 0.00000 0.00003 0.00000 -0.00167 0.02754 189 2S -0.00002 0.00001 -0.00001 -0.00062 0.01033 131 132 133 134 135 131 2PX 0.39947 132 2PY 0.00000 0.38112 133 2PZ 0.00000 0.00000 0.40014 134 3S 0.00000 0.00000 0.00000 0.31660 135 3PX 0.10534 0.00000 0.00000 0.00000 0.08894 136 3PY 0.00000 0.09958 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.10200 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00038 0.00000 139 4YY 0.00000 0.00000 0.00000 -0.00323 0.00000 140 4ZZ 0.00000 0.00000 0.00000 -0.00091 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 -0.00105 0.00000 0.00033 0.00000 145 2S 0.00000 0.02296 0.00000 0.00284 0.00000 146 2PX 0.00014 0.00000 0.00000 0.00000 -0.00174 147 2PY 0.00000 0.07743 0.00000 0.02725 0.00000 148 2PZ 0.00000 0.00000 0.00027 0.00000 0.00000 149 3S 0.00000 0.02725 0.00000 -0.01130 0.00000 150 3PX -0.00173 0.00000 0.00000 0.00000 -0.00450 151 3PY 0.00000 0.03429 0.00000 0.01588 0.00000 152 3PZ 0.00000 0.00000 -0.00119 0.00000 0.00000 153 4XX 0.00000 -0.00059 0.00000 -0.00138 0.00000 154 4YY 0.00000 0.00253 0.00000 0.00379 0.00000 155 4ZZ 0.00000 -0.00062 0.00000 -0.00065 0.00000 156 4XY 0.00109 0.00000 0.00000 0.00000 0.00077 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00109 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 160 2S -0.00002 -0.00011 -0.00002 -0.00053 -0.00025 161 2PX -0.00001 -0.00011 -0.00002 0.00050 0.00003 162 2PY -0.00002 -0.00027 -0.00003 -0.00351 -0.00004 163 2PZ -0.00002 -0.00006 -0.00001 -0.00080 -0.00033 164 3S 0.00030 -0.00115 -0.00023 -0.00131 0.00110 165 3PX 0.00004 -0.00077 -0.00017 0.00307 0.00056 166 3PY 0.00112 -0.00109 0.00066 -0.00620 0.00211 167 3PZ -0.00065 -0.00094 0.00002 -0.00390 -0.00137 168 4XX 0.00000 -0.00001 0.00000 -0.00008 0.00000 169 4YY 0.00000 0.00005 0.00000 0.00027 -0.00001 170 4ZZ 0.00000 -0.00001 0.00000 -0.00006 -0.00001 171 4XY 0.00000 0.00003 0.00000 0.00004 0.00000 172 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00002 0.00000 0.00003 0.00001 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00001 -0.00003 176 17 H 1S 0.00000 0.00000 0.00000 0.00008 0.00010 177 2S 0.00013 0.00001 0.00027 0.00142 0.00127 178 18 H 1S -0.00015 -0.00028 -0.00011 -0.00433 -0.00193 179 2S -0.00265 -0.00439 -0.00188 -0.01674 -0.00634 180 19 H 1S 0.00378 0.01178 0.08206 0.02945 0.00217 181 2S 0.00277 0.00736 0.05512 -0.00242 0.00261 182 20 H 1S -0.00001 -0.00033 -0.00012 -0.00129 -0.00003 183 2S -0.00019 -0.00489 -0.00166 -0.00249 -0.00029 184 21 H 1S 0.00000 0.00000 0.00000 0.00008 0.00000 185 2S 0.00002 0.00028 0.00002 0.00133 0.00008 186 22 H 1S -0.00014 -0.00033 -0.00001 -0.00222 -0.00148 187 2S -0.00158 -0.00474 -0.00023 -0.00949 -0.00415 188 23 H 1S 0.08145 0.00962 0.00594 0.03249 0.05358 189 2S 0.05296 0.00574 0.00400 0.00685 0.05342 136 137 138 139 140 136 3PY 0.08740 137 3PZ 0.00000 0.08364 138 4XX 0.00000 0.00000 0.00161 139 4YY 0.00000 0.00000 -0.00013 0.00123 140 4ZZ 0.00000 0.00000 -0.00022 -0.00010 0.00156 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S -0.00140 0.00000 0.00000 -0.00011 0.00000 145 2S 0.02012 0.00000 -0.00023 0.00253 -0.00022 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.03429 0.00000 -0.00059 0.00253 -0.00062 148 2PZ 0.00000 -0.00119 0.00000 0.00000 0.00000 149 3S 0.01587 0.00000 -0.00138 0.00379 -0.00065 150 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 3PY 0.01485 0.00000 -0.00137 0.00190 -0.00137 152 3PZ 0.00000 -0.00302 0.00000 0.00000 0.00000 153 4XX -0.00137 0.00000 0.00000 -0.00001 0.00000 154 4YY 0.00190 0.00000 -0.00001 -0.00003 -0.00002 155 4ZZ -0.00137 0.00000 0.00000 -0.00002 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00071 0.00000 0.00000 0.00000 159 15 C 1S 0.00009 0.00000 0.00000 0.00000 0.00000 160 2S -0.00230 -0.00033 0.00000 0.00000 0.00000 161 2PX -0.00058 0.00000 0.00000 0.00000 0.00000 162 2PY -0.00465 -0.00042 0.00000 0.00001 0.00000 163 2PZ -0.00096 0.00003 0.00000 0.00001 0.00000 164 3S -0.00452 -0.00082 -0.00002 0.00002 0.00001 165 3PX -0.00001 -0.00002 0.00010 -0.00010 -0.00008 166 3PY -0.00397 0.00054 0.00000 0.00004 -0.00003 167 3PZ -0.00237 0.00059 -0.00002 0.00003 0.00003 168 4XX -0.00013 -0.00002 0.00000 0.00000 0.00000 169 4YY 0.00057 0.00002 0.00000 0.00000 0.00000 170 4ZZ -0.00012 0.00001 0.00000 0.00000 0.00000 171 4XY 0.00010 0.00001 0.00000 0.00000 0.00000 172 4XZ -0.00006 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00008 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S -0.00001 -0.00009 0.00000 0.00000 0.00000 176 17 H 1S 0.00002 0.00012 0.00000 0.00000 0.00000 177 2S 0.00016 0.00197 0.00000 0.00000 -0.00002 178 18 H 1S -0.00115 -0.00145 0.00000 0.00004 -0.00001 179 2S -0.00515 -0.00463 -0.00017 0.00064 -0.00018 180 19 H 1S 0.00756 0.05194 -0.00099 -0.00081 0.00520 181 2S 0.00717 0.05288 -0.00306 -0.00121 0.00568 182 20 H 1S -0.00262 -0.00133 0.00000 0.00002 0.00000 183 2S -0.00791 -0.00417 0.00024 -0.00015 -0.00007 184 21 H 1S 0.00023 0.00000 0.00000 0.00000 0.00000 185 2S 0.00299 0.00013 0.00000 0.00000 0.00000 186 22 H 1S -0.00193 -0.00002 -0.00001 0.00003 0.00000 187 2S -0.00662 -0.00039 -0.00008 -0.00005 0.00021 188 23 H 1S 0.00702 0.00301 0.00518 -0.00087 -0.00094 189 2S 0.00608 0.00313 0.00547 -0.00159 -0.00262 141 142 143 144 145 141 4XY 0.00089 142 4XZ 0.00000 0.00065 143 4YZ 0.00000 0.00000 0.00095 144 14 C 1S 0.00000 0.00000 0.00000 2.05093 145 2S 0.00000 0.00000 0.00000 -0.01173 0.30675 146 2PX 0.00109 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00109 0.00000 0.00000 149 3S 0.00000 0.00000 0.00000 -0.03468 0.23024 150 3PX 0.00077 0.00000 0.00000 0.00000 0.00000 151 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PZ 0.00000 0.00000 0.00071 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 -0.00136 -0.00117 154 4YY 0.00000 0.00000 0.00000 -0.00123 -0.00373 155 4ZZ 0.00000 0.00000 0.00000 -0.00136 -0.00110 156 4XY -0.00014 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 -0.00015 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00020 160 2S 0.00001 0.00000 0.00000 -0.00020 0.00515 161 2PX 0.00000 0.00000 0.00001 -0.00048 0.00949 162 2PY 0.00002 0.00000 0.00001 -0.00024 0.00422 163 2PZ 0.00001 0.00000 0.00001 -0.00060 0.01170 164 3S 0.00001 -0.00001 0.00004 0.00005 0.00399 165 3PX 0.00000 0.00000 0.00005 -0.00012 0.00415 166 3PY 0.00000 0.00002 0.00002 -0.00021 0.00297 167 3PZ 0.00006 0.00000 0.00000 -0.00038 0.00604 168 4XX 0.00000 0.00000 0.00000 -0.00002 0.00042 169 4YY 0.00000 0.00000 0.00000 0.00001 -0.00028 170 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00022 171 4XY 0.00000 0.00000 0.00000 -0.00002 0.00037 172 4XZ 0.00000 0.00000 0.00000 -0.00007 0.00108 173 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00043 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00008 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00002 0.00000 0.00002 0.00000 0.00000 179 2S 0.00005 -0.00006 0.00005 0.00000 0.00006 180 19 H 1S 0.00006 0.00046 0.00199 0.00000 -0.00011 181 2S 0.00002 0.00009 0.00044 0.00010 -0.00181 182 20 H 1S 0.00000 0.00000 0.00006 -0.00165 0.02726 183 2S 0.00002 0.00000 0.00030 -0.00051 0.00973 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00012 185 2S 0.00000 0.00000 0.00000 0.00017 -0.00246 186 22 H 1S 0.00006 0.00000 0.00001 -0.00167 0.02754 187 2S 0.00029 0.00000 0.00003 -0.00062 0.01033 188 23 H 1S 0.00172 0.00078 0.00010 0.00000 -0.00013 189 2S 0.00038 0.00015 0.00003 0.00014 -0.00231 146 147 148 149 150 146 2PX 0.39946 147 2PY 0.00000 0.38112 148 2PZ 0.00000 0.00000 0.40015 149 3S 0.00000 0.00000 0.00000 0.31665 150 3PX 0.10534 0.00000 0.00000 0.00000 0.08895 151 3PY 0.00000 0.09958 0.00000 0.00000 0.00000 152 3PZ 0.00000 0.00000 0.10200 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00038 0.00000 154 4YY 0.00000 0.00000 0.00000 -0.00323 0.00000 155 4ZZ 0.00000 0.00000 0.00000 -0.00091 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S -0.00064 -0.00019 -0.00062 0.00028 -0.00067 160 2S 0.01324 0.00379 0.01221 0.00640 0.01063 161 2PX 0.00746 0.00741 0.01973 0.00841 -0.00107 162 2PY 0.00781 -0.00061 0.00705 0.01038 0.00493 163 2PZ 0.02214 0.00603 0.00976 0.01788 0.01371 164 3S 0.01012 0.00280 0.01394 -0.00482 0.00531 165 3PX -0.00082 0.00414 0.00690 -0.00513 -0.00501 166 3PY 0.00089 -0.00148 0.00184 0.00621 0.00062 167 3PZ 0.01048 0.00316 -0.00057 0.01216 0.00828 168 4XX -0.00061 0.00035 0.00093 0.00131 -0.00060 169 4YY -0.00027 -0.00006 -0.00028 -0.00156 -0.00062 170 4ZZ 0.00060 0.00030 -0.00077 0.00064 0.00079 171 4XY 0.00020 0.00004 0.00058 0.00018 0.00000 172 4XZ 0.00032 0.00059 0.00036 0.00073 0.00000 173 4YZ 0.00066 0.00003 0.00028 0.00027 0.00019 174 16 H 1S 0.00000 0.00000 0.00000 0.00008 0.00010 175 2S 0.00013 0.00001 0.00027 0.00142 0.00127 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00001 -0.00003 178 18 H 1S 0.00000 0.00000 0.00000 0.00008 0.00000 179 2S 0.00002 0.00028 0.00002 0.00133 0.00008 180 19 H 1S -0.00001 -0.00033 -0.00012 -0.00129 -0.00003 181 2S -0.00019 -0.00489 -0.00166 -0.00248 -0.00029 182 20 H 1S 0.00378 0.01179 0.08206 0.02945 0.00216 183 2S 0.00277 0.00736 0.05512 -0.00242 0.00260 184 21 H 1S -0.00015 -0.00028 -0.00011 -0.00433 -0.00193 185 2S -0.00265 -0.00439 -0.00188 -0.01674 -0.00635 186 22 H 1S 0.08142 0.00963 0.00595 0.03249 0.05357 187 2S 0.05294 0.00575 0.00401 0.00683 0.05340 188 23 H 1S -0.00014 -0.00033 -0.00001 -0.00222 -0.00148 189 2S -0.00158 -0.00474 -0.00023 -0.00950 -0.00415 151 152 153 154 155 151 3PY 0.08741 152 3PZ 0.00000 0.08364 153 4XX 0.00000 0.00000 0.00161 154 4YY 0.00000 0.00000 -0.00013 0.00123 155 4ZZ 0.00000 0.00000 -0.00022 -0.00010 0.00156 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S -0.00022 -0.00061 -0.00001 0.00000 -0.00001 160 2S 0.00174 0.01010 0.00020 -0.00018 0.00030 161 2PX 0.00521 0.01286 -0.00058 -0.00015 0.00102 162 2PY 0.00044 0.00454 0.00027 -0.00006 0.00026 163 2PZ 0.00355 -0.00081 0.00081 -0.00016 -0.00066 164 3S 0.00027 0.00942 0.00088 -0.00034 -0.00007 165 3PX 0.00441 0.00661 -0.00132 0.00012 0.00173 166 3PY -0.00069 0.00083 0.00038 -0.00035 0.00001 167 3PZ 0.00153 -0.00343 0.00124 -0.00033 -0.00087 168 4XX 0.00037 0.00097 0.00005 -0.00003 -0.00010 169 4YY -0.00036 -0.00059 -0.00002 0.00002 -0.00004 170 4ZZ 0.00021 -0.00074 -0.00009 -0.00003 0.00005 171 4XY 0.00009 0.00014 -0.00001 0.00000 -0.00002 172 4XZ 0.00017 0.00000 0.00003 -0.00004 -0.00001 173 4YZ 0.00005 0.00000 -0.00001 0.00000 -0.00002 174 16 H 1S 0.00002 0.00012 0.00000 0.00000 0.00000 175 2S 0.00016 0.00196 0.00000 0.00000 -0.00002 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S -0.00001 -0.00009 0.00000 0.00000 0.00000 178 18 H 1S 0.00023 0.00000 0.00000 0.00000 0.00000 179 2S 0.00299 0.00013 0.00000 0.00000 0.00000 180 19 H 1S -0.00262 -0.00133 0.00000 0.00002 0.00000 181 2S -0.00791 -0.00417 0.00024 -0.00015 -0.00007 182 20 H 1S 0.00757 0.05194 -0.00099 -0.00081 0.00520 183 2S 0.00718 0.05288 -0.00306 -0.00121 0.00568 184 21 H 1S -0.00115 -0.00145 0.00000 0.00004 -0.00001 185 2S -0.00515 -0.00463 -0.00017 0.00064 -0.00018 186 22 H 1S 0.00703 0.00302 0.00518 -0.00087 -0.00094 187 2S 0.00609 0.00314 0.00546 -0.00158 -0.00261 188 23 H 1S -0.00193 -0.00002 -0.00001 0.00003 0.00000 189 2S -0.00662 -0.00039 -0.00008 -0.00005 0.00021 156 157 158 159 160 156 4XY 0.00089 157 4XZ 0.00000 0.00065 158 4YZ 0.00000 0.00000 0.00095 159 15 C 1S -0.00003 -0.00007 -0.00003 2.05494 160 2S 0.00045 0.00120 0.00043 -0.01338 0.32600 161 2PX 0.00019 0.00038 0.00066 0.00000 0.00000 162 2PY 0.00003 0.00065 0.00003 0.00000 0.00000 163 2PZ 0.00068 0.00044 0.00025 0.00000 0.00000 164 3S 0.00016 0.00057 0.00022 -0.03626 0.23451 165 3PX 0.00000 0.00000 0.00015 0.00000 0.00000 166 3PY 0.00014 0.00006 0.00011 0.00000 0.00000 167 3PZ 0.00018 0.00000 0.00000 0.00000 0.00000 168 4XX -0.00003 -0.00003 0.00001 -0.00092 -0.00901 169 4YY 0.00000 -0.00002 0.00000 -0.00146 0.00117 170 4ZZ 0.00000 -0.00002 -0.00003 -0.00109 -0.00530 171 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00021 175 2S 0.00000 0.00000 0.00000 0.00026 -0.00353 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00013 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00002 180 19 H 1S 0.00000 0.00000 0.00006 0.00000 0.00000 181 2S 0.00002 0.00000 0.00030 0.00000 0.00008 182 20 H 1S 0.00006 0.00045 0.00199 0.00000 -0.00014 183 2S 0.00002 0.00009 0.00044 0.00018 -0.00271 184 21 H 1S 0.00002 0.00000 0.00002 -0.00197 0.03104 185 2S 0.00005 -0.00006 0.00005 -0.00122 0.01265 186 22 H 1S 0.00172 0.00078 0.00010 0.00000 -0.00018 187 2S 0.00038 0.00015 0.00003 0.00017 -0.00314 188 23 H 1S 0.00006 0.00000 0.00001 0.00000 0.00000 189 2S 0.00029 0.00000 0.00003 0.00000 0.00006 161 162 163 164 165 161 2PX 0.34894 162 2PY 0.00000 0.41139 163 2PZ 0.00000 0.00000 0.39186 164 3S 0.00000 0.00000 0.00000 0.29360 165 3PX 0.11483 0.00000 0.00000 0.00000 0.13457 166 3PY 0.00000 0.07562 0.00000 0.00000 0.00000 167 3PZ 0.00000 0.00000 0.09432 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 -0.00634 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00257 0.00000 170 4ZZ 0.00000 0.00000 0.00000 -0.00501 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S -0.00005 0.00000 -0.00066 -0.00370 0.00035 175 2S -0.00095 0.00000 -0.01002 -0.01436 0.00090 176 17 H 1S 0.00000 0.00000 0.00000 0.00011 0.00000 177 2S -0.00001 0.00019 0.00034 0.00160 -0.00013 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00006 0.00000 0.00022 0.00003 180 19 H 1S 0.00000 0.00000 0.00000 0.00005 0.00000 181 2S 0.00000 0.00015 0.00016 0.00050 -0.00026 182 20 H 1S -0.00004 0.00000 -0.00050 -0.00280 0.00059 183 2S 0.00023 -0.00011 -0.00843 -0.01128 0.00426 184 21 H 1S 0.00169 0.09662 0.00025 0.04211 0.00016 185 2S 0.00088 0.06397 -0.00001 0.02298 -0.00061 186 22 H 1S -0.00038 -0.00001 -0.00009 -0.00075 -0.00496 187 2S -0.00668 -0.00010 -0.00069 -0.00116 -0.01771 188 23 H 1S 0.00000 0.00000 0.00000 -0.00003 0.00020 189 2S 0.00021 0.00010 0.00001 -0.00016 0.00182 166 167 168 169 170 166 3PY 0.05437 167 3PZ 0.00000 0.08687 168 4XX 0.00000 0.00000 0.00127 169 4YY 0.00000 0.00000 -0.00013 0.00185 170 4ZZ 0.00000 0.00000 0.00007 -0.00028 0.00134 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S -0.00008 -0.00328 0.00001 -0.00001 0.00009 175 2S -0.00023 -0.01419 0.00032 -0.00036 0.00050 176 17 H 1S 0.00005 0.00019 0.00000 0.00000 0.00000 177 2S 0.00099 0.00242 0.00000 -0.00002 0.00001 178 18 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 179 2S -0.00012 0.00001 0.00000 0.00000 0.00000 180 19 H 1S -0.00004 0.00007 0.00000 0.00000 0.00000 181 2S -0.00014 0.00109 0.00001 -0.00002 0.00000 182 20 H 1S 0.00001 -0.00303 -0.00001 0.00000 0.00011 183 2S -0.00019 -0.01434 -0.00034 -0.00014 0.00103 184 21 H 1S 0.04339 0.00025 -0.00100 0.00749 -0.00121 185 2S 0.04211 -0.00009 -0.00193 0.00678 -0.00286 186 22 H 1S 0.00025 -0.00047 0.00013 0.00000 -0.00001 187 2S 0.00063 0.00030 0.00093 -0.00012 -0.00025 188 23 H 1S -0.00011 0.00004 0.00000 0.00000 0.00000 189 2S -0.00020 0.00028 0.00000 -0.00002 0.00001 171 172 173 174 175 171 4XY 0.00038 172 4XZ 0.00000 0.00090 173 4YZ 0.00000 0.00000 0.00071 174 16 H 1S 0.00000 0.00003 -0.00001 0.21724 175 2S 0.00000 0.00013 -0.00004 0.11526 0.16429 176 17 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00090 177 2S 0.00000 0.00000 0.00000 -0.00090 -0.00524 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 -0.00014 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00002 182 20 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 183 2S -0.00001 -0.00005 -0.00003 0.00000 -0.00018 184 21 H 1S 0.00018 0.00001 0.00002 -0.00002 -0.00105 185 2S 0.00003 0.00000 0.00001 -0.00108 -0.00576 186 22 H 1S 0.00000 0.00003 0.00000 0.00000 0.00000 187 2S -0.00002 0.00001 -0.00001 0.00000 -0.00006 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00001 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 17 H 1S 0.21724 177 2S 0.11526 0.16430 178 18 H 1S -0.00002 -0.00105 0.21689 179 2S -0.00108 -0.00576 0.11507 0.16313 180 19 H 1S 0.00000 0.00000 -0.00001 -0.00029 0.21677 181 2S 0.00000 -0.00018 -0.00039 -0.00053 0.11803 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00004 183 2S 0.00000 0.00002 0.00000 -0.00016 -0.00166 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 -0.00010 0.00037 188 23 H 1S 0.00000 0.00000 0.00000 -0.00010 -0.00052 189 2S 0.00000 -0.00006 -0.00016 -0.00027 -0.00805 181 182 183 184 185 181 2S 0.17241 182 20 H 1S -0.00166 0.21677 183 2S -0.00812 0.11803 0.17240 184 21 H 1S 0.00000 -0.00001 -0.00039 0.21689 185 2S -0.00016 -0.00029 -0.00053 0.11507 0.16312 186 22 H 1S 0.00043 -0.00052 -0.00875 0.00000 -0.00010 187 2S 0.00391 -0.00805 -0.02613 -0.00016 -0.00027 188 23 H 1S -0.00875 0.00000 0.00043 0.00000 0.00000 189 2S -0.02613 0.00037 0.00391 0.00000 -0.00010 186 187 188 189 186 22 H 1S 0.21519 187 2S 0.11331 0.15964 188 23 H 1S -0.00005 -0.00190 0.21519 189 2S -0.00190 -0.00682 0.11332 0.15965 Gross orbital populations: 1 1 1 C 1S 1.99194 2 2S 0.71161 3 2PX 0.67635 4 2PY 0.53363 5 2PZ 0.77479 6 3S 0.44897 7 3PX 0.18883 8 3PY 0.10121 9 3PZ 0.28842 10 4XX 0.00762 11 4YY 0.00402 12 4ZZ 0.01051 13 4XY 0.02512 14 4XZ 0.01631 15 4YZ 0.01271 16 2 C 1S 1.99220 17 2S 0.70367 18 2PX 0.60643 19 2PY 0.75457 20 2PZ 0.64392 21 3S 0.48908 22 3PX 0.27369 23 3PY 0.17609 24 3PZ 0.24782 25 4XX -0.00673 26 4YY 0.00492 27 4ZZ -0.00147 28 4XY 0.01211 29 4XZ 0.01183 30 4YZ 0.01347 31 3 C 1S 1.99220 32 2S 0.70369 33 2PX 0.60644 34 2PY 0.75459 35 2PZ 0.64392 36 3S 0.48902 37 3PX 0.27368 38 3PY 0.17605 39 3PZ 0.24785 40 4XX -0.00673 41 4YY 0.00492 42 4ZZ -0.00148 43 4XY 0.01212 44 4XZ 0.01183 45 4YZ 0.01347 46 4 H 1S 0.54105 47 2S 0.30638 48 5 H 1S 0.52886 49 2S 0.31107 50 6 H 1S 0.52886 51 2S 0.31105 52 7 H 1S 0.54065 53 2S 0.33333 54 8 O 1S 1.99235 55 2S 0.89848 56 2PX 0.90463 57 2PY 0.96626 58 2PZ 1.04403 59 3S 1.01125 60 3PX 0.48632 61 3PY 0.56108 62 3PZ 0.60065 63 4XX 0.00299 64 4YY -0.00142 65 4ZZ -0.00756 66 4XY 0.00877 67 4XZ 0.00462 68 4YZ 0.00584 69 9 O 1S 1.99235 70 2S 0.89849 71 2PX 0.90459 72 2PY 0.96619 73 2PZ 1.04405 74 3S 1.01134 75 3PX 0.48635 76 3PY 0.56111 77 3PZ 0.60070 78 4XX 0.00298 79 4YY -0.00141 80 4ZZ -0.00757 81 4XY 0.00877 82 4XZ 0.00462 83 4YZ 0.00583 84 10 C 1S 1.99196 85 2S 0.70787 86 2PX 0.60696 87 2PY 0.74877 88 2PZ 0.72131 89 3S 0.49775 90 3PX 0.40286 91 3PY 0.20003 92 3PZ 0.21528 93 4XX -0.01975 94 4YY 0.00166 95 4ZZ 0.00313 96 4XY 0.00646 97 4XZ 0.00532 98 4YZ 0.01200 99 11 C 1S 1.99196 100 2S 0.70788 101 2PX 0.60693 102 2PY 0.74878 103 2PZ 0.72131 104 3S 0.49775 105 3PX 0.40285 106 3PY 0.20001 107 3PZ 0.21531 108 4XX -0.01975 109 4YY 0.00166 110 4ZZ 0.00313 111 4XY 0.00646 112 4XZ 0.00532 113 4YZ 0.01200 114 12 C 1S 1.99262 115 2S 0.70375 116 2PX 0.60223 117 2PY 0.72574 118 2PZ 0.69721 119 3S 0.58676 120 3PX 0.33979 121 3PY 0.24539 122 3PZ 0.24614 123 4XX -0.01607 124 4YY 0.01166 125 4ZZ -0.00554 126 4XY 0.00345 127 4XZ 0.00783 128 4YZ 0.00693 129 13 C 1S 1.99218 130 2S 0.68146 131 2PX 0.70887 132 2PY 0.68425 133 2PZ 0.71024 134 3S 0.58577 135 3PX 0.31165 136 3PY 0.27241 137 3PZ 0.30474 138 4XX 0.00443 139 4YY -0.00230 140 4ZZ 0.00462 141 4XY 0.00713 142 4XZ 0.00535 143 4YZ 0.00752 144 14 C 1S 1.99218 145 2S 0.68146 146 2PX 0.70886 147 2PY 0.68425 148 2PZ 0.71024 149 3S 0.58576 150 3PX 0.31161 151 3PY 0.27243 152 3PZ 0.30474 153 4XX 0.00442 154 4YY -0.00230 155 4ZZ 0.00462 156 4XY 0.00713 157 4XZ 0.00536 158 4YZ 0.00752 159 15 C 1S 1.99262 160 2S 0.70375 161 2PX 0.60225 162 2PY 0.72572 163 2PZ 0.69719 164 3S 0.58681 165 3PX 0.33968 166 3PY 0.24546 167 3PZ 0.24616 168 4XX -0.01606 169 4YY 0.01165 170 4ZZ -0.00554 171 4XY 0.00345 172 4XZ 0.00784 173 4YZ 0.00693 174 16 H 1S 0.53326 175 2S 0.34345 176 17 H 1S 0.53326 177 2S 0.34345 178 18 H 1S 0.53316 179 2S 0.34212 180 19 H 1S 0.53342 181 2S 0.33924 182 20 H 1S 0.53342 183 2S 0.33924 184 21 H 1S 0.53316 185 2S 0.34211 186 22 H 1S 0.52925 187 2S 0.32171 188 23 H 1S 0.52925 189 2S 0.32172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.653369 -0.062508 -0.062511 0.370046 0.005511 0.005512 2 C -0.062508 4.925810 0.511412 0.005083 0.363409 -0.045547 3 C -0.062511 0.511412 4.925690 0.005084 -0.045547 0.363419 4 H 0.370046 0.005083 0.005084 0.603122 -0.000316 -0.000316 5 H 0.005511 0.363409 -0.045547 -0.000316 0.566965 -0.000242 6 H 0.005512 -0.045547 0.363419 -0.000316 -0.000242 0.566910 7 H 0.344932 0.005054 0.005053 -0.067664 0.000721 0.000720 8 O 0.265691 -0.040900 0.232694 -0.034088 0.002095 -0.034867 9 O 0.265654 0.232644 -0.040888 -0.034091 -0.034867 0.002095 10 C 0.002093 -0.014295 -0.027145 -0.000028 -0.000240 0.001156 11 C 0.002090 -0.027120 -0.014245 -0.000027 0.001155 -0.000244 12 C 0.001060 -0.005089 0.108630 0.000223 0.001566 -0.025373 13 C 0.000003 -0.008674 -0.016305 -0.000003 0.000177 -0.002067 14 C 0.000003 -0.016351 -0.008681 -0.000003 -0.002066 0.000178 15 C 0.001062 0.108697 -0.005100 0.000223 -0.025402 0.001567 16 H 0.000109 0.000046 0.000247 0.000088 -0.000105 0.000012 17 H 0.000109 0.000247 0.000049 0.000088 0.000012 -0.000105 18 H -0.000073 0.000943 -0.008919 0.000003 -0.000045 0.000009 19 H -0.000011 0.000463 -0.005291 -0.000001 -0.000511 0.007914 20 H -0.000011 -0.005286 0.000464 -0.000001 0.007914 -0.000511 21 H -0.000074 -0.008932 0.000945 0.000003 0.000006 -0.000045 22 H 0.000000 0.002107 0.000388 0.000000 -0.000275 0.000014 23 H 0.000000 0.000388 0.002105 0.000000 0.000014 -0.000275 7 8 9 10 11 12 1 C 0.344932 0.265691 0.265654 0.002093 0.002090 0.001060 2 C 0.005054 -0.040900 0.232644 -0.014295 -0.027120 -0.005089 3 C 0.005053 0.232694 -0.040888 -0.027145 -0.014245 0.108630 4 H -0.067664 -0.034088 -0.034091 -0.000028 -0.000027 0.000223 5 H 0.000721 0.002095 -0.034867 -0.000240 0.001155 0.001566 6 H 0.000720 -0.034867 0.002095 0.001156 -0.000244 -0.025373 7 H 0.685936 -0.050475 -0.050450 0.000173 0.000173 -0.000104 8 O -0.050475 8.198748 -0.046006 0.002495 0.001626 -0.020415 9 O -0.050450 -0.046006 8.198923 0.001629 0.002489 -0.000063 10 C 0.000173 0.002495 0.001629 4.863821 0.513827 -0.040456 11 C 0.000173 0.001626 0.002489 0.513827 4.863676 0.567607 12 C -0.000104 -0.020415 -0.000063 -0.040456 0.567607 4.996701 13 C 0.000003 0.000366 0.000171 -0.030121 -0.024800 0.371254 14 C 0.000003 0.000172 0.000368 -0.024795 -0.030117 -0.035096 15 C -0.000104 -0.000064 -0.020446 0.567532 -0.040449 -0.023079 16 H 0.000002 -0.000013 0.000455 0.366956 -0.050068 0.005863 17 H 0.000002 0.000452 -0.000013 -0.050074 0.366953 -0.049080 18 H 0.000000 0.000694 -0.000014 0.007059 -0.038390 0.361727 19 H 0.000001 0.000142 -0.000004 0.000899 0.003488 -0.037708 20 H 0.000001 -0.000004 0.000142 0.003491 0.000899 0.001630 21 H 0.000000 -0.000014 0.000695 -0.038390 0.007059 0.000197 22 H 0.000000 -0.000001 -0.000024 -0.005810 0.001829 0.002203 23 H 0.000000 -0.000024 -0.000001 0.001827 -0.005805 -0.034292 13 14 15 16 17 18 1 C 0.000003 0.000003 0.001062 0.000109 0.000109 -0.000073 2 C -0.008674 -0.016351 0.108697 0.000046 0.000247 0.000943 3 C -0.016305 -0.008681 -0.005100 0.000247 0.000049 -0.008919 4 H -0.000003 -0.000003 0.000223 0.000088 0.000088 0.000003 5 H 0.000177 -0.002066 -0.025402 -0.000105 0.000012 -0.000045 6 H -0.002067 0.000178 0.001567 0.000012 -0.000105 0.000009 7 H 0.000003 0.000003 -0.000104 0.000002 0.000002 0.000000 8 O 0.000366 0.000172 -0.000064 -0.000013 0.000452 0.000694 9 O 0.000171 0.000368 -0.020446 0.000455 -0.000013 -0.000014 10 C -0.030121 -0.024795 0.567532 0.366956 -0.050074 0.007059 11 C -0.024800 -0.030117 -0.040449 -0.050068 0.366953 -0.038390 12 C 0.371254 -0.035096 -0.023079 0.005863 -0.049080 0.361727 13 C 5.075075 0.329140 -0.035088 -0.000116 0.005622 -0.053194 14 C 0.329140 5.075132 0.371215 0.005622 -0.000116 0.005215 15 C -0.035088 0.371215 4.996804 -0.049077 0.005863 0.000197 16 H -0.000116 0.005622 -0.049077 0.612034 -0.007056 -0.000146 17 H 0.005622 -0.000116 0.005863 -0.007056 0.612050 -0.007912 18 H -0.053194 0.005215 0.000197 -0.000146 -0.007912 0.610159 19 H 0.356907 -0.028741 0.001628 0.000016 -0.000185 -0.001211 20 H -0.028744 0.356908 -0.037709 -0.000185 0.000016 -0.000165 21 H 0.005215 -0.053190 0.361727 -0.007910 -0.000146 -0.000003 22 H -0.035153 0.368640 -0.034285 -0.000064 -0.000002 -0.000109 23 H 0.368647 -0.035158 0.002207 -0.000002 -0.000064 -0.000542 19 20 21 22 23 1 C -0.000011 -0.000011 -0.000074 0.000000 0.000000 2 C 0.000463 -0.005286 -0.008932 0.002107 0.000388 3 C -0.005291 0.000464 0.000945 0.000388 0.002105 4 H -0.000001 -0.000001 0.000003 0.000000 0.000000 5 H -0.000511 0.007914 0.000006 -0.000275 0.000014 6 H 0.007914 -0.000511 -0.000045 0.000014 -0.000275 7 H 0.000001 0.000001 0.000000 0.000000 0.000000 8 O 0.000142 -0.000004 -0.000014 -0.000001 -0.000024 9 O -0.000004 0.000142 0.000695 -0.000024 -0.000001 10 C 0.000899 0.003491 -0.038390 -0.005810 0.001827 11 C 0.003488 0.000899 0.007059 0.001829 -0.005805 12 C -0.037708 0.001630 0.000197 0.002203 -0.034292 13 C 0.356907 -0.028744 0.005215 -0.035153 0.368647 14 C -0.028741 0.356908 -0.053190 0.368640 -0.035158 15 C 0.001628 -0.037709 0.361727 -0.034285 0.002207 16 H 0.000016 -0.000185 -0.007910 -0.000064 -0.000002 17 H -0.000185 0.000016 -0.000146 -0.000002 -0.000064 18 H -0.001211 -0.000165 -0.000003 -0.000109 -0.000542 19 H 0.625250 -0.011486 -0.000165 0.004712 -0.043453 20 H -0.011486 0.625241 -0.001212 -0.043445 0.004711 21 H -0.000165 -0.001212 0.610153 -0.000542 -0.000109 22 H 0.004712 -0.043445 -0.000542 0.601462 -0.010680 23 H -0.043453 0.004711 -0.000109 -0.010680 0.601473 Mulliken charges: 1 1 C 0.207943 2 C 0.078397 3 C 0.078453 4 H 0.152573 5 H 0.160071 6 H 0.160086 7 H 0.126026 8 O -0.478305 9 O -0.478400 10 C -0.101603 11 C -0.101606 12 C -0.147906 13 C -0.278316 14 C -0.278283 15 C -0.147919 16 H 0.123296 17 H 0.123292 18 H 0.124717 19 H 0.127346 20 H 0.127344 21 H 0.124732 22 H 0.149032 23 H 0.149031 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.486541 2 C 0.238468 3 C 0.238539 8 O -0.478305 9 O -0.478400 10 C 0.021692 11 C 0.021686 12 C -0.023189 13 C -0.001939 14 C -0.001907 15 C -0.023187 Electronic spatial extent (au): = 1485.2402 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1279 Y= -0.0005 Z= -1.0837 Tot= 1.0912 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5586 YY= -66.3032 ZZ= -62.1436 XY= -0.0009 XZ= 2.8249 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4432 YY= -2.3014 ZZ= 1.8582 XY= -0.0009 XZ= 2.8249 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7711 YYY= -0.0015 ZZZ= -0.9015 XYY= -4.0795 XXY= -0.0034 XXZ= 0.4499 XZZ= 11.0192 YZZ= -0.0021 YYZ= -2.8066 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9666 YYYY= -453.5205 ZZZZ= -374.8341 XXXY= -0.0116 XXXZ= 18.8656 YYYX= 0.0020 YYYZ= 0.0002 ZZZX= 10.3892 ZZZY= -0.0004 XXYY= -281.2385 XXZZ= -255.2447 YYZZ= -134.5031 XXYZ= 0.0000 YYXZ= 1.1863 ZZXY= 0.0009 N-N= 6.491350052332D+02 E-N=-2.463377557430D+03 KE= 4.958692350560D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168168 29.026291 2 O -19.168138 29.026328 3 O -10.286024 15.888300 4 O -10.237379 15.880865 5 O -10.236772 15.892188 6 O -10.185787 15.881679 7 O -10.185617 15.887773 8 O -10.184999 15.891186 9 O -10.184983 15.885224 10 O -10.169178 15.876565 11 O -10.168688 15.886138 12 O -1.102111 2.290487 13 O -1.006409 2.783788 14 O -0.830584 1.393771 15 O -0.761108 1.732930 16 O -0.735993 1.473518 17 O -0.729960 1.511906 18 O -0.641463 1.871434 19 O -0.607860 1.697302 20 O -0.606736 1.504592 21 O -0.585296 1.405905 22 O -0.528815 1.344168 23 O -0.500661 1.235606 24 O -0.494695 0.988551 25 O -0.470848 1.372441 26 O -0.453104 1.129900 27 O -0.451440 1.558000 28 O -0.439873 1.455791 29 O -0.408475 1.373771 30 O -0.397520 1.222856 31 O -0.388487 1.335456 32 O -0.379541 1.737766 33 O -0.362672 1.576698 34 O -0.351207 2.031349 35 O -0.345832 1.372130 36 O -0.328520 2.080316 37 O -0.322525 1.474191 38 O -0.317252 1.376147 39 O -0.274661 1.485523 40 O -0.196482 1.364384 41 O -0.190502 1.731405 42 V -0.004623 1.485939 43 V 0.015438 1.609563 44 V 0.080998 0.915243 45 V 0.109300 1.687690 46 V 0.112667 1.183852 47 V 0.119652 0.934081 48 V 0.130573 1.027717 49 V 0.133834 1.168625 50 V 0.145651 1.769787 51 V 0.154504 1.476340 52 V 0.169644 1.340418 53 V 0.171655 1.165948 54 V 0.175188 1.480762 55 V 0.180025 1.674042 56 V 0.197240 1.279922 57 V 0.202995 1.210203 58 V 0.212498 2.247301 59 V 0.242894 1.377256 60 V 0.243184 1.426456 61 V 0.247894 1.298373 62 V 0.305773 1.659882 63 V 0.317429 1.461564 64 V 0.328683 1.784382 65 V 0.375845 2.420439 66 V 0.435522 1.974782 67 V 0.470776 1.835988 68 V 0.482677 1.849619 69 V 0.487326 1.723998 70 V 0.505724 1.943384 71 V 0.530409 2.090509 72 V 0.534085 2.107460 73 V 0.546818 2.682768 74 V 0.570178 2.010547 75 V 0.573647 2.105281 76 V 0.582491 1.893124 77 V 0.582918 2.332861 78 V 0.605975 2.037418 79 V 0.626448 1.941507 80 V 0.646691 2.544745 81 V 0.651720 2.585681 82 V 0.680273 2.396422 83 V 0.691794 2.207516 84 V 0.725480 2.419951 85 V 0.738158 2.502935 86 V 0.747102 2.102336 87 V 0.763047 2.595296 88 V 0.804866 2.690012 89 V 0.813019 2.493172 90 V 0.824729 2.636126 91 V 0.835675 2.550266 92 V 0.847800 2.543722 93 V 0.849115 2.717531 94 V 0.859098 2.467754 95 V 0.866602 2.758918 96 V 0.882280 2.477091 97 V 0.888049 2.763384 98 V 0.891084 2.716597 99 V 0.897244 2.420922 100 V 0.904021 2.640401 101 V 0.919495 2.645874 102 V 0.950544 2.581765 103 V 0.962274 2.723109 104 V 0.973364 2.502639 105 V 0.985629 2.701901 106 V 1.011361 2.626927 107 V 1.053387 2.444203 108 V 1.076069 2.863547 109 V 1.120433 2.669973 110 V 1.129652 2.448943 111 V 1.140312 2.491432 112 V 1.148075 2.912741 113 V 1.199594 2.731370 114 V 1.202990 2.410302 115 V 1.251510 2.443035 116 V 1.289886 2.612590 117 V 1.314339 3.089614 118 V 1.329279 2.513570 119 V 1.399947 2.550989 120 V 1.415084 2.593840 121 V 1.441406 2.613790 122 V 1.462959 2.614686 123 V 1.486725 2.665570 124 V 1.533128 2.751220 125 V 1.563777 2.815540 126 V 1.584211 2.784763 127 V 1.628994 2.826490 128 V 1.643989 2.794627 129 V 1.679901 2.875217 130 V 1.732423 2.883817 131 V 1.746874 2.873397 132 V 1.759807 3.108694 133 V 1.792116 3.008166 134 V 1.857985 3.081157 135 V 1.870908 3.167592 136 V 1.893799 3.375258 137 V 1.898636 3.266116 138 V 1.944149 3.272878 139 V 1.961296 3.454109 140 V 1.963131 3.439670 141 V 1.988874 3.731497 142 V 2.013128 3.677712 143 V 2.015456 3.676095 144 V 2.023224 3.500385 145 V 2.059213 3.569051 146 V 2.077795 3.498408 147 V 2.098756 3.469643 148 V 2.113558 3.535389 149 V 2.181279 3.674377 150 V 2.183770 3.631669 151 V 2.237818 3.551355 152 V 2.261880 3.625894 153 V 2.278154 3.580720 154 V 2.279583 3.533926 155 V 2.316245 3.724362 156 V 2.318612 3.591527 157 V 2.372369 3.754073 158 V 2.414577 3.847189 159 V 2.448612 3.809390 160 V 2.459877 3.794944 161 V 2.464081 3.874441 162 V 2.482317 3.840195 163 V 2.510860 4.035257 164 V 2.550463 3.953403 165 V 2.590754 4.382930 166 V 2.633655 4.414771 167 V 2.648715 4.252938 168 V 2.674134 4.230514 169 V 2.691910 4.389572 170 V 2.701509 4.314877 171 V 2.754744 4.306792 172 V 2.767637 4.287699 173 V 2.803407 4.638441 174 V 2.888663 4.501904 175 V 2.896718 4.660003 176 V 2.943390 4.756903 177 V 3.132732 4.935511 178 V 3.137588 4.878517 179 V 4.011920 10.923881 180 V 4.124258 10.774243 181 V 4.127717 10.127400 182 V 4.223122 10.318010 183 V 4.288341 10.231743 184 V 4.360749 10.435522 185 V 4.379861 10.329262 186 V 4.448618 10.394614 187 V 4.509007 10.502776 188 V 4.603231 10.567429 189 V 4.870908 11.529455 Total kinetic energy from orbitals= 4.958692350560D+02 1|1| IMPERIAL COLLEGE-CHWS-141|FTS|RB3LYP|6-31G(d)|C9H12O2|SJP115|11-M ar-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Title Card Required||0, 1|C,2.5788893488,-0.0002583628,0.1734665598|C,0.716561986,0.6919774515 ,-0.8709773257|C,0.7166228491,-0.6914056559,-0.8716277546|H,2.87701287 97,-0.0006538662,1.2256193192|H,0.3885843382,1.3467796188,-1.666656507 5|H,0.3882893749,-1.3457077876,-1.6675533037|H,3.4679069263,-0.0000769 537,-0.4819921508|O,1.780697902,-1.1440953845,-0.0952383417|O,1.780718 5902,1.1440260151,-0.0942063132|C,-0.7850530726,0.7051781676,1.5294699 367|C,-0.7853477314,-0.7062589312,1.5289731462|C,-1.1081376274,-1.3664 922413,0.3576849035|C,-2.1157143544,-0.7783908244,-0.6082401122|C,-2.1 15486299,0.7792712184,-0.6075886379|C,-1.1074518458,1.3662880697,0.358 5425651|H,-0.3181974295,1.2444261737,2.3498321482|H,-0.3187550166,-1.2 462708215,2.3489866298|H,-0.9708430949,-2.4454305425,0.3047563073|H,-1 .9444471921,-1.1709494675,-1.6196140445|H,-1.9443897312,1.172609133,-1 .618686941|H,-0.9698377926,2.4452234363,0.3063690772|H,-3.1126671419,1 .1403327474,-0.3204413447|H,-3.1130998658,-1.1393891924,-0.3217098154| |Version=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=4.337e-009|RM SF=1.164e-005|Dipole=-0.0625037,-0.0000727,-0.4247503|Quadrupole=0.450 3633,-1.7110465,1.2606832,-0.0014027,2.126899,-0.0013489|PG=C01 [X(C9H 12O2)]||@ SCIENCE IS LONG AND LIFE IS SHORT. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 1 hours 36 minutes 10.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 11 17:15:14 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_B3LYP_631Gd_nopteigen.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.5788893488,-0.0002583628,0.1734665598 C,0,0.716561986,0.6919774515,-0.8709773257 C,0,0.7166228491,-0.6914056559,-0.8716277546 H,0,2.8770128797,-0.0006538662,1.2256193192 H,0,0.3885843382,1.3467796188,-1.6666565075 H,0,0.3882893749,-1.3457077876,-1.6675533037 H,0,3.4679069263,-0.0000769537,-0.4819921508 O,0,1.780697902,-1.1440953845,-0.0952383417 O,0,1.7807185902,1.1440260151,-0.0942063132 C,0,-0.7850530726,0.7051781676,1.5294699367 C,0,-0.7853477314,-0.7062589312,1.5289731462 C,0,-1.1081376274,-1.3664922413,0.3576849035 C,0,-2.1157143544,-0.7783908244,-0.6082401122 C,0,-2.115486299,0.7792712184,-0.6075886379 C,0,-1.1074518458,1.3662880697,0.3585425651 H,0,-0.3181974295,1.2444261737,2.3498321482 H,0,-0.3187550166,-1.2462708215,2.3489866298 H,0,-0.9708430949,-2.4454305425,0.3047563073 H,0,-1.9444471921,-1.1709494675,-1.6196140445 H,0,-1.9443897312,1.172609133,-1.618686941 H,0,-0.9698377926,2.4452234363,0.3063690772 H,0,-3.1126671419,1.1403327474,-0.3204413447 H,0,-3.1130998658,-1.1393891924,-0.3217098154 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0936 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.1045 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4204 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4206 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3834 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0814 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.3929 calculate D2E/DX2 analytically ! ! R8 R(2,15) 2.3007 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0814 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.3928 calculate D2E/DX2 analytically ! ! R11 R(3,12) 2.3015 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.4114 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.3828 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.0871 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3828 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.0871 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.5146 calculate D2E/DX2 analytically ! ! R18 R(12,18) 1.0889 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.5577 calculate D2E/DX2 analytically ! ! R20 R(13,19) 1.0983 calculate D2E/DX2 analytically ! ! R21 R(13,23) 1.0987 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.5146 calculate D2E/DX2 analytically ! ! R23 R(14,20) 1.0983 calculate D2E/DX2 analytically ! ! R24 R(14,22) 1.0987 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.0889 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.5809 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.5666 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.5571 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.8868 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.894 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.2936 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 127.2416 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 108.9515 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 107.0598 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 116.4565 calculate D2E/DX2 analytically ! ! A11 A(5,2,15) 88.5842 calculate D2E/DX2 analytically ! ! A12 A(9,2,15) 102.2719 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 127.2567 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 108.9527 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 107.0403 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 116.4602 calculate D2E/DX2 analytically ! ! A17 A(6,3,12) 88.5633 calculate D2E/DX2 analytically ! ! A18 A(8,3,12) 102.2776 calculate D2E/DX2 analytically ! ! A19 A(1,8,3) 105.844 calculate D2E/DX2 analytically ! ! A20 A(1,9,2) 105.8377 calculate D2E/DX2 analytically ! ! A21 A(11,10,15) 118.5389 calculate D2E/DX2 analytically ! ! A22 A(11,10,16) 119.7627 calculate D2E/DX2 analytically ! ! A23 A(15,10,16) 120.1322 calculate D2E/DX2 analytically ! ! A24 A(10,11,12) 118.5433 calculate D2E/DX2 analytically ! ! A25 A(10,11,17) 119.7621 calculate D2E/DX2 analytically ! ! A26 A(12,11,17) 120.1306 calculate D2E/DX2 analytically ! ! A27 A(3,12,11) 97.3143 calculate D2E/DX2 analytically ! ! A28 A(3,12,13) 94.181 calculate D2E/DX2 analytically ! ! A29 A(3,12,18) 99.4804 calculate D2E/DX2 analytically ! ! A30 A(11,12,13) 120.6704 calculate D2E/DX2 analytically ! ! A31 A(11,12,18) 119.0018 calculate D2E/DX2 analytically ! ! A32 A(13,12,18) 115.9507 calculate D2E/DX2 analytically ! ! A33 A(12,13,14) 112.825 calculate D2E/DX2 analytically ! ! A34 A(12,13,19) 110.1656 calculate D2E/DX2 analytically ! ! A35 A(12,13,23) 108.0586 calculate D2E/DX2 analytically ! ! A36 A(14,13,19) 110.9639 calculate D2E/DX2 analytically ! ! A37 A(14,13,23) 109.1829 calculate D2E/DX2 analytically ! ! A38 A(19,13,23) 105.3229 calculate D2E/DX2 analytically ! ! A39 A(13,14,15) 112.8255 calculate D2E/DX2 analytically ! ! A40 A(13,14,20) 110.963 calculate D2E/DX2 analytically ! ! A41 A(13,14,22) 109.1836 calculate D2E/DX2 analytically ! ! A42 A(15,14,20) 110.1656 calculate D2E/DX2 analytically ! ! A43 A(15,14,22) 108.0567 calculate D2E/DX2 analytically ! ! A44 A(20,14,22) 105.3247 calculate D2E/DX2 analytically ! ! A45 A(2,15,10) 97.3287 calculate D2E/DX2 analytically ! ! A46 A(2,15,14) 94.1957 calculate D2E/DX2 analytically ! ! A47 A(2,15,21) 99.474 calculate D2E/DX2 analytically ! ! A48 A(10,15,14) 120.6647 calculate D2E/DX2 analytically ! ! A49 A(10,15,21) 119.0009 calculate D2E/DX2 analytically ! ! A50 A(14,15,21) 115.9477 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 136.1101 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -102.2013 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) 17.2455 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -136.1127 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 102.2003 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) -17.2419 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) -0.0348 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) 148.5157 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,12) -101.5822 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,6) -148.5458 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,8) 0.0046 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,12) 109.9068 calculate D2E/DX2 analytically ! ! D13 D(15,2,3,6) 101.5499 calculate D2E/DX2 analytically ! ! D14 D(15,2,3,8) -109.8997 calculate D2E/DX2 analytically ! ! D15 D(15,2,3,12) 0.0025 calculate D2E/DX2 analytically ! ! D16 D(3,2,9,1) 10.7026 calculate D2E/DX2 analytically ! ! D17 D(5,2,9,1) -141.6216 calculate D2E/DX2 analytically ! ! D18 D(15,2,9,1) 123.7897 calculate D2E/DX2 analytically ! ! D19 D(3,2,15,10) 57.0925 calculate D2E/DX2 analytically ! ! D20 D(3,2,15,14) -64.5778 calculate D2E/DX2 analytically ! ! D21 D(3,2,15,21) 178.2262 calculate D2E/DX2 analytically ! ! D22 D(5,2,15,10) -174.1784 calculate D2E/DX2 analytically ! ! D23 D(5,2,15,14) 64.1514 calculate D2E/DX2 analytically ! ! D24 D(5,2,15,21) -53.0446 calculate D2E/DX2 analytically ! ! D25 D(9,2,15,10) -57.3897 calculate D2E/DX2 analytically ! ! D26 D(9,2,15,14) -179.06 calculate D2E/DX2 analytically ! ! D27 D(9,2,15,21) 63.744 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,1) -10.7115 calculate D2E/DX2 analytically ! ! D29 D(6,3,8,1) 141.6516 calculate D2E/DX2 analytically ! ! D30 D(12,3,8,1) -123.7797 calculate D2E/DX2 analytically ! ! D31 D(2,3,12,11) -57.095 calculate D2E/DX2 analytically ! ! D32 D(2,3,12,13) 64.5758 calculate D2E/DX2 analytically ! ! D33 D(2,3,12,18) -178.2274 calculate D2E/DX2 analytically ! ! D34 D(6,3,12,11) 174.1716 calculate D2E/DX2 analytically ! ! D35 D(6,3,12,13) -64.1575 calculate D2E/DX2 analytically ! ! D36 D(6,3,12,18) 53.0392 calculate D2E/DX2 analytically ! ! D37 D(8,3,12,11) 57.3836 calculate D2E/DX2 analytically ! ! D38 D(8,3,12,13) 179.0544 calculate D2E/DX2 analytically ! ! D39 D(8,3,12,18) -63.7488 calculate D2E/DX2 analytically ! ! D40 D(15,10,11,12) -0.0065 calculate D2E/DX2 analytically ! ! D41 D(15,10,11,17) 165.7571 calculate D2E/DX2 analytically ! ! D42 D(16,10,11,12) -165.7608 calculate D2E/DX2 analytically ! ! D43 D(16,10,11,17) 0.0029 calculate D2E/DX2 analytically ! ! D44 D(11,10,15,2) -66.025 calculate D2E/DX2 analytically ! ! D45 D(11,10,15,14) 33.2988 calculate D2E/DX2 analytically ! ! D46 D(11,10,15,21) -171.1568 calculate D2E/DX2 analytically ! ! D47 D(16,10,15,2) 99.675 calculate D2E/DX2 analytically ! ! D48 D(16,10,15,14) -161.0011 calculate D2E/DX2 analytically ! ! D49 D(16,10,15,21) -5.4568 calculate D2E/DX2 analytically ! ! D50 D(10,11,12,3) 66.0182 calculate D2E/DX2 analytically ! ! D51 D(10,11,12,13) -33.2805 calculate D2E/DX2 analytically ! ! D52 D(10,11,12,18) 171.149 calculate D2E/DX2 analytically ! ! D53 D(17,11,12,3) -99.6915 calculate D2E/DX2 analytically ! ! D54 D(17,11,12,13) 161.0097 calculate D2E/DX2 analytically ! ! D55 D(17,11,12,18) 5.4393 calculate D2E/DX2 analytically ! ! D56 D(3,12,13,14) -69.528 calculate D2E/DX2 analytically ! ! D57 D(3,12,13,19) 55.0892 calculate D2E/DX2 analytically ! ! D58 D(3,12,13,23) 169.6616 calculate D2E/DX2 analytically ! ! D59 D(11,12,13,14) 31.5279 calculate D2E/DX2 analytically ! ! D60 D(11,12,13,19) 156.145 calculate D2E/DX2 analytically ! ! D61 D(11,12,13,23) -89.2826 calculate D2E/DX2 analytically ! ! D62 D(18,12,13,14) -172.1926 calculate D2E/DX2 analytically ! ! D63 D(18,12,13,19) -47.5755 calculate D2E/DX2 analytically ! ! D64 D(18,12,13,23) 66.9969 calculate D2E/DX2 analytically ! ! D65 D(12,13,14,15) 0.0166 calculate D2E/DX2 analytically ! ! D66 D(12,13,14,20) 124.1959 calculate D2E/DX2 analytically ! ! D67 D(12,13,14,22) -120.1488 calculate D2E/DX2 analytically ! ! D68 D(19,13,14,15) -124.1631 calculate D2E/DX2 analytically ! ! D69 D(19,13,14,20) 0.0162 calculate D2E/DX2 analytically ! ! D70 D(19,13,14,22) 115.6715 calculate D2E/DX2 analytically ! ! D71 D(23,13,14,15) 120.1836 calculate D2E/DX2 analytically ! ! D72 D(23,13,14,20) -115.637 calculate D2E/DX2 analytically ! ! D73 D(23,13,14,22) 0.0182 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,2) 69.523 calculate D2E/DX2 analytically ! ! D75 D(13,14,15,10) -31.5578 calculate D2E/DX2 analytically ! ! D76 D(13,14,15,21) 172.1875 calculate D2E/DX2 analytically ! ! D77 D(20,14,15,2) -55.0933 calculate D2E/DX2 analytically ! ! D78 D(20,14,15,10) -156.1741 calculate D2E/DX2 analytically ! ! D79 D(20,14,15,21) 47.5712 calculate D2E/DX2 analytically ! ! D80 D(22,14,15,2) -169.6667 calculate D2E/DX2 analytically ! ! D81 D(22,14,15,10) 89.2525 calculate D2E/DX2 analytically ! ! D82 D(22,14,15,21) -67.0022 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.578889 -0.000258 0.173467 2 6 0 0.716562 0.691977 -0.870977 3 6 0 0.716623 -0.691406 -0.871628 4 1 0 2.877013 -0.000654 1.225619 5 1 0 0.388584 1.346780 -1.666657 6 1 0 0.388289 -1.345708 -1.667553 7 1 0 3.467907 -0.000077 -0.481992 8 8 0 1.780698 -1.144095 -0.095238 9 8 0 1.780719 1.144026 -0.094206 10 6 0 -0.785053 0.705178 1.529470 11 6 0 -0.785348 -0.706259 1.528973 12 6 0 -1.108138 -1.366492 0.357685 13 6 0 -2.115714 -0.778391 -0.608240 14 6 0 -2.115486 0.779271 -0.607589 15 6 0 -1.107452 1.366288 0.358543 16 1 0 -0.318197 1.244426 2.349832 17 1 0 -0.318755 -1.246271 2.348987 18 1 0 -0.970843 -2.445431 0.304756 19 1 0 -1.944447 -1.170949 -1.619614 20 1 0 -1.944390 1.172609 -1.618687 21 1 0 -0.969838 2.445223 0.306369 22 1 0 -3.112667 1.140333 -0.320441 23 1 0 -3.113100 -1.139389 -0.321710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244619 0.000000 3 C 2.244536 1.383383 0.000000 4 H 1.093574 3.089175 3.089153 0.000000 5 H 3.161961 1.081407 2.212211 4.046370 0.000000 6 H 3.162011 2.212342 1.081393 4.046401 2.692488 7 H 1.104526 2.863590 2.863445 1.806957 3.563661 8 O 1.420449 2.259495 1.392826 2.062530 3.257575 9 O 1.420603 1.392893 2.259534 2.062545 2.109916 10 C 3.694928 2.831461 3.157649 3.741825 3.464722 11 C 3.695122 3.157619 2.831788 3.742030 3.975567 12 C 3.936331 3.012713 2.301457 4.301192 3.701348 13 C 4.822433 3.202000 2.845887 5.375429 3.450812 14 C 4.822331 2.845609 3.202101 5.375312 2.777420 15 C 3.935837 2.300748 3.012419 4.300734 2.517923 16 H 3.831308 3.427760 3.898218 3.608801 4.079485 17 H 3.831681 3.898314 3.428154 3.609217 4.832145 18 H 4.312390 3.751402 2.703336 4.650905 4.485016 19 H 5.004621 3.333455 2.805484 5.719390 3.432814 20 H 5.004746 2.805484 3.333712 5.719488 2.339958 21 H 4.311787 2.702584 3.751036 4.650333 2.635284 22 H 5.825694 3.894497 4.280483 6.290343 3.756817 23 H 5.825939 4.280410 3.894852 6.290659 4.500190 6 7 8 9 10 6 H 0.000000 7 H 3.563751 0.000000 8 O 2.109887 2.074857 0.000000 9 O 3.257768 2.075079 2.288122 0.000000 10 C 3.975402 4.757209 3.555639 3.067914 0.000000 11 C 3.464693 4.757399 3.068282 3.555694 1.411437 12 C 2.518197 4.848952 2.932571 3.853881 2.401933 13 C 2.777414 5.639019 3.947016 4.375169 2.922574 14 C 3.450790 5.638922 4.375168 3.946773 2.518444 15 C 3.700977 4.848439 3.853486 2.931878 1.382779 16 H 4.831905 4.889029 4.011080 3.223174 1.087077 17 H 4.079509 4.889402 3.223721 4.011297 2.167301 18 H 2.635647 5.128472 3.069926 4.540315 3.385377 19 H 2.339765 5.653203 4.025065 4.643581 3.844578 20 H 3.433031 5.653337 4.643737 4.025083 3.387247 21 H 4.484645 5.127825 4.539818 3.069061 2.134919 22 H 4.500201 6.680613 5.405030 4.898614 3.004882 23 H 3.756806 6.680821 4.899037 5.405109 3.499871 11 12 13 14 15 11 C 0.000000 12 C 1.382757 0.000000 13 C 2.518483 1.514624 0.000000 14 C 2.922493 2.559454 1.557662 0.000000 15 C 2.401897 2.732781 2.559474 1.514639 0.000000 16 H 2.167305 3.377803 4.009121 3.491841 2.145462 17 H 1.087080 2.145428 3.491871 4.009040 3.377777 18 H 2.134908 1.088926 2.218854 3.541367 3.814545 19 H 3.387189 2.155774 1.098322 2.203817 3.324340 20 H 3.844644 3.324515 2.203805 1.098321 2.155786 21 H 3.385356 3.814569 3.541360 2.218834 1.088927 22 H 3.499521 3.280574 2.181340 1.098721 2.129076 23 H 3.005172 2.129091 1.098725 2.181334 3.280821 16 17 18 19 20 16 H 0.000000 17 H 2.490697 0.000000 18 H 4.268879 2.458064 0.000000 19 H 4.922929 4.289329 2.505076 0.000000 20 H 4.289383 4.923018 4.211608 2.343559 0.000000 21 H 2.458107 4.268879 4.890654 4.211411 2.505023 22 H 3.866556 4.541769 4.223267 2.897346 1.746813 23 H 4.542157 3.866834 2.586014 1.746797 2.897131 21 22 23 21 H 0.000000 22 H 2.585991 0.000000 23 H 4.223447 2.279722 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.587544 -0.000139 0.207727 2 6 0 0.755814 0.691703 -0.889741 3 6 0 0.755919 -0.691680 -0.889937 4 1 0 2.855476 -0.000182 1.267970 5 1 0 0.450698 1.346235 -1.694684 6 1 0 0.450479 -1.346252 -1.694706 7 1 0 3.494931 -0.000147 -0.422056 8 8 0 1.797379 -1.144086 -0.083305 9 8 0 1.797328 1.144035 -0.083023 10 6 0 -0.813792 0.705646 1.466805 11 6 0 -0.814045 -0.705791 1.466763 12 6 0 -1.103216 -1.366417 0.286944 13 6 0 -2.082787 -0.778659 -0.707575 14 6 0 -2.082607 0.779003 -0.707427 15 6 0 -1.102607 1.366364 0.286926 16 1 0 -0.370582 1.245175 2.299998 17 1 0 -0.371069 -1.245522 2.299953 18 1 0 -0.964445 -2.445368 0.238315 19 1 0 -1.882678 -1.171544 -1.713512 20 1 0 -1.882691 1.172015 -1.713352 21 1 0 -0.963578 2.445286 0.238353 22 1 0 -3.087594 1.140130 -0.449015 23 1 0 -3.087947 -1.139592 -0.449548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533726 0.9989769 0.9273734 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.889749285959 -0.000262674981 0.392546854135 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 4.889749285959 -0.000262674981 0.392546854135 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 4.889749285959 -0.000262674981 0.392546854135 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.889749285959 -0.000262674981 0.392546854135 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.428281181721 1.307128785314 -1.681367727859 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.428281181721 1.307128785314 -1.681367727859 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.428281181721 1.307128785314 -1.681367727859 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.428281181721 1.307128785314 -1.681367727859 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.428480530460 -1.307086682475 -1.681736543158 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.428480530460 -1.307086682475 -1.681736543158 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.428480530460 -1.307086682475 -1.681736543158 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.428480530460 -1.307086682475 -1.681736543158 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 5.396066987212 -0.000344074213 2.396116258730 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 5.396066987212 -0.000344074213 2.396116258730 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.851695654755 2.544016372535 -3.202487831926 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.851695654755 2.544016372535 -3.202487831926 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.851282777979 -2.544047737647 -3.202530702886 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.851282777979 -2.544047737647 -3.202530702886 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 6.604462395957 -0.000277488699 -0.797571193253 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 6.604462395957 -0.000277488699 -0.797571193253 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.396554953984 -2.162009829661 -0.157424383677 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 O8 Shell 22 SP 3 bf 55 - 58 3.396554953984 -2.162009829661 -0.157424383677 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 O8 Shell 23 SP 1 bf 59 - 62 3.396554953984 -2.162009829661 -0.157424383677 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.396554953984 -2.162009829661 -0.157424383677 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 3.396456830807 2.161913380346 -0.156890512923 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 O9 Shell 26 SP 3 bf 70 - 73 3.396456830807 2.161913380346 -0.156890512923 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 O9 Shell 27 SP 1 bf 74 - 77 3.396456830807 2.161913380346 -0.156890512923 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 3.396456830807 2.161913380346 -0.156890512923 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.537843266677 1.333477708632 2.771860576113 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 -1.537843266677 1.333477708632 2.771860576113 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 -1.537843266677 1.333477708632 2.771860576113 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.537843266677 1.333477708632 2.771860576113 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -1.538322781281 -1.333752040962 2.771780145877 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -1.538322781281 -1.333752040962 2.771780145877 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -1.538322781281 -1.333752040962 2.771780145877 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -1.538322781281 -1.333752040962 2.771780145877 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -2.084776400971 -2.582153033746 0.542246144892 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 -2.084776400971 -2.582153033746 0.542246144892 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 -2.084776400971 -2.582153033746 0.542246144892 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -2.084776400971 -2.582153033746 0.542246144892 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -3.935896572521 -1.471452994948 -1.337122587818 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 -3.935896572521 -1.471452994948 -1.337122587818 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 -3.935896572521 -1.471452994948 -1.337122587818 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -3.935896572521 -1.471452994948 -1.337122587818 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 -3.935556428809 1.472101929744 -1.336844099951 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 46 SP 3 bf 145 - 148 -3.935556428809 1.472101929744 -1.336844099951 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 47 SP 1 bf 149 - 152 -3.935556428809 1.472101929744 -1.336844099951 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 -3.935556428809 1.472101929744 -1.336844099951 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 -2.083624607375 2.582053623742 0.542211251783 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 50 SP 3 bf 160 - 163 -2.083624607375 2.582053623742 0.542211251783 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 51 SP 1 bf 164 - 167 -2.083624607375 2.582053623742 0.542211251783 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 -2.083624607375 2.582053623742 0.542211251783 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 -0.700299141859 2.353040467805 4.346366923842 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 -0.700299141859 2.353040467805 4.346366923842 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 -0.701218056891 -2.353695031792 4.346281791326 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 -0.701218056891 -2.353695031792 4.346281791326 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 -1.822536365207 -4.621076215699 0.450349400817 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 -1.822536365207 -4.621076215699 0.450349400817 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -3.557745108539 -2.213897067695 -3.238068804036 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -3.557745108539 -2.213897067695 -3.238068804036 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -3.557770076794 2.214787201032 -3.237765469905 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -3.557770076794 2.214787201032 -3.237765469905 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -1.820898620633 4.620920967323 0.450422071404 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -1.820898620633 4.620920967323 0.450422071404 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -5.834706322110 2.154533589904 -0.848514701344 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -5.834706322110 2.154533589904 -0.848514701344 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -5.835374045232 -2.153517110254 -0.849522654050 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -5.835374045232 -2.153517110254 -0.849522654050 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 649.1350052332 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Endo\TS_B3LYP_631Gd_nopteigen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586527 A.U. after 1 cycles NFock= 1 Conv=0.37D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.58D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 6 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.05D-13 9.82D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.81D-16 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 401 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 -- -19.16817 -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 -1.00641 -0.83058 -0.76111 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60786 -0.60674 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50066 -0.49470 -0.47085 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43987 -0.40848 -0.39752 Alpha occ. eigenvalues -- -0.38849 -0.37954 -0.36267 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32852 -0.32253 -0.31725 -0.27466 -0.19648 Alpha occ. eigenvalues -- -0.19050 Alpha virt. eigenvalues -- -0.00462 0.01544 0.08100 0.10930 0.11267 Alpha virt. eigenvalues -- 0.11965 0.13057 0.13383 0.14565 0.15450 Alpha virt. eigenvalues -- 0.16964 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20299 0.21250 0.24289 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32868 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48733 0.50572 0.53041 Alpha virt. eigenvalues -- 0.53408 0.54682 0.57018 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68027 0.69179 0.72548 0.73816 0.74710 Alpha virt. eigenvalues -- 0.76305 0.80487 0.81302 0.82473 0.83567 Alpha virt. eigenvalues -- 0.84780 0.84911 0.85910 0.86660 0.88228 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89724 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95054 0.96227 0.97336 0.98563 1.01136 Alpha virt. eigenvalues -- 1.05339 1.07607 1.12043 1.12965 1.14031 Alpha virt. eigenvalues -- 1.14808 1.19959 1.20299 1.25151 1.28989 Alpha virt. eigenvalues -- 1.31434 1.32928 1.39995 1.41508 1.44141 Alpha virt. eigenvalues -- 1.46296 1.48673 1.53313 1.56378 1.58421 Alpha virt. eigenvalues -- 1.62899 1.64399 1.67990 1.73242 1.74687 Alpha virt. eigenvalues -- 1.75981 1.79212 1.85799 1.87091 1.89380 Alpha virt. eigenvalues -- 1.89864 1.94415 1.96130 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01313 2.01546 2.02322 2.05921 2.07780 Alpha virt. eigenvalues -- 2.09876 2.11356 2.18128 2.18377 2.23782 Alpha virt. eigenvalues -- 2.26188 2.27815 2.27958 2.31624 2.31861 Alpha virt. eigenvalues -- 2.37237 2.41458 2.44861 2.45988 2.46408 Alpha virt. eigenvalues -- 2.48232 2.51086 2.55046 2.59075 2.63366 Alpha virt. eigenvalues -- 2.64871 2.67413 2.69191 2.70151 2.75474 Alpha virt. eigenvalues -- 2.76764 2.80341 2.88866 2.89672 2.94339 Alpha virt. eigenvalues -- 3.13273 3.13759 4.01192 4.12426 4.12772 Alpha virt. eigenvalues -- 4.22312 4.28834 4.36075 4.37986 4.44862 Alpha virt. eigenvalues -- 4.50901 4.60323 4.87091 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16817 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 2 2S 0.00024 0.00028 0.04865 -0.00053 0.00000 3 2PX -0.00018 -0.00020 -0.00093 -0.00014 0.00000 4 2PY -0.00033 0.00028 0.00000 0.00000 -0.00006 5 2PZ -0.00005 -0.00005 -0.00040 -0.00001 0.00000 6 3S -0.00180 -0.00210 -0.01346 0.00269 0.00002 7 3PX 0.00053 0.00062 0.00021 -0.00125 -0.00001 8 3PY 0.00090 -0.00077 0.00000 0.00000 -0.00003 9 3PZ 0.00007 0.00008 0.00041 -0.00115 -0.00001 10 4XX 0.00010 0.00011 -0.00874 0.00017 0.00000 11 4YY 0.00025 0.00029 -0.00875 0.00004 0.00000 12 4ZZ 0.00002 0.00002 -0.00880 -0.00009 0.00000 13 4XY 0.00014 -0.00012 0.00000 0.00000 -0.00004 14 4XZ 0.00004 0.00004 0.00006 0.00017 0.00000 15 4YZ 0.00004 -0.00004 0.00000 0.00000 -0.00006 16 2 C 1S -0.00001 0.00000 -0.00012 0.69726 0.70711 17 2S 0.00004 0.00029 -0.00037 0.03436 0.03585 18 2PX -0.00007 0.00025 0.00006 0.00042 0.00033 19 2PY 0.00001 0.00015 0.00013 0.00028 -0.00006 20 2PZ -0.00004 0.00022 0.00003 0.00052 0.00062 21 3S 0.00038 -0.00206 0.00100 -0.00714 -0.01895 22 3PX 0.00057 -0.00098 0.00084 0.00005 0.00002 23 3PY 0.00003 -0.00068 -0.00051 -0.00058 0.00446 24 3PZ 0.00050 -0.00091 0.00071 -0.00058 -0.00249 25 4XX -0.00003 0.00010 0.00012 -0.00634 -0.00615 26 4YY -0.00012 0.00009 -0.00003 -0.00639 -0.00594 27 4ZZ -0.00005 0.00004 -0.00006 -0.00630 -0.00612 28 4XY 0.00002 0.00007 -0.00004 0.00009 -0.00004 29 4XZ -0.00002 0.00007 0.00017 0.00019 0.00021 30 4YZ 0.00002 0.00007 0.00001 -0.00008 -0.00001 31 3 C 1S 0.00001 -0.00001 -0.00012 0.70677 -0.69760 32 2S 0.00028 0.00009 -0.00037 0.03484 -0.03538 33 2PX 0.00026 -0.00003 0.00006 0.00042 -0.00032 34 2PY -0.00015 -0.00004 -0.00013 -0.00028 -0.00007 35 2PZ 0.00022 -0.00001 0.00003 0.00053 -0.00061 36 3S -0.00209 0.00007 0.00100 -0.00739 0.01885 37 3PX -0.00105 0.00041 0.00084 0.00005 -0.00002 38 3PY 0.00067 0.00007 0.00051 0.00052 0.00447 39 3PZ -0.00098 0.00035 0.00071 -0.00061 0.00248 40 4XX 0.00010 -0.00002 0.00012 -0.00642 0.00607 41 4YY 0.00010 -0.00010 -0.00003 -0.00647 0.00585 42 4ZZ 0.00005 -0.00004 -0.00006 -0.00639 0.00603 43 4XY -0.00007 -0.00003 0.00004 -0.00009 -0.00004 44 4XZ 0.00007 -0.00001 0.00017 0.00020 -0.00020 45 4YZ -0.00007 -0.00003 -0.00001 0.00008 -0.00001 46 4 H 1S 0.00011 0.00013 -0.00017 -0.00001 0.00000 47 2S 0.00009 0.00010 0.00248 0.00023 0.00000 48 5 H 1S 0.00006 0.00010 0.00006 -0.00027 -0.00008 49 2S 0.00010 0.00001 0.00031 0.00162 0.00090 50 6 H 1S 0.00009 0.00008 0.00006 -0.00027 0.00008 51 2S 0.00000 0.00010 0.00031 0.00163 -0.00088 52 7 H 1S 0.00008 0.00010 -0.00010 -0.00021 0.00000 53 2S -0.00001 -0.00001 0.00276 -0.00014 0.00000 54 8 O 1S 0.98987 0.07493 -0.00006 -0.00003 0.00013 55 2S 0.02567 0.00202 0.00005 0.00011 0.00031 56 2PX -0.00013 0.00000 -0.00010 0.00010 -0.00007 57 2PY 0.00087 0.00004 0.00000 0.00004 0.00003 58 2PZ -0.00031 -0.00002 -0.00005 0.00003 -0.00003 59 3S 0.01314 0.00073 0.00094 -0.00006 -0.00324 60 3PX -0.00031 0.00004 0.00058 -0.00043 0.00052 61 3PY 0.00038 0.00012 -0.00045 -0.00072 -0.00023 62 3PZ -0.00021 0.00007 0.00039 0.00015 0.00001 63 4XX -0.00820 -0.00062 -0.00014 -0.00015 0.00034 64 4YY -0.00826 -0.00066 -0.00049 -0.00001 0.00036 65 4ZZ -0.00818 -0.00057 0.00005 -0.00005 0.00033 66 4XY -0.00003 0.00000 -0.00025 0.00004 -0.00016 67 4XZ -0.00003 -0.00001 -0.00017 -0.00031 0.00037 68 4YZ 0.00001 0.00000 -0.00004 0.00014 -0.00014 69 9 O 1S -0.07491 0.98988 -0.00006 -0.00003 -0.00013 70 2S -0.00187 0.02568 0.00005 0.00011 -0.00031 71 2PX 0.00002 -0.00012 -0.00010 0.00010 0.00007 72 2PY 0.00009 -0.00087 0.00000 -0.00004 0.00003 73 2PZ 0.00003 -0.00031 -0.00005 0.00003 0.00003 74 3S -0.00125 0.01310 0.00094 -0.00010 0.00324 75 3PX 0.00009 -0.00030 0.00058 -0.00043 -0.00052 76 3PY -0.00006 -0.00039 0.00045 0.00072 -0.00022 77 3PZ 0.00010 -0.00019 0.00039 0.00015 -0.00001 78 4XX 0.00062 -0.00820 -0.00014 -0.00014 -0.00034 79 4YY 0.00059 -0.00827 -0.00049 -0.00001 -0.00036 80 4ZZ 0.00067 -0.00817 0.00005 -0.00005 -0.00033 81 4XY -0.00001 0.00003 0.00025 -0.00003 -0.00016 82 4XZ -0.00001 -0.00003 -0.00017 -0.00030 -0.00038 83 4YZ 0.00000 -0.00001 0.00004 -0.00014 -0.00014 84 10 C 1S -0.00001 0.00003 -0.00001 -0.00015 -0.00014 85 2S -0.00005 0.00006 -0.00003 -0.00021 -0.00033 86 2PX -0.00001 0.00007 -0.00004 -0.00009 -0.00005 87 2PY 0.00000 0.00001 0.00001 0.00005 -0.00002 88 2PZ 0.00000 -0.00003 -0.00004 0.00014 0.00015 89 3S 0.00067 -0.00070 0.00056 0.00021 0.00042 90 3PX 0.00006 -0.00008 0.00004 0.00015 0.00041 91 3PY -0.00020 0.00021 0.00012 -0.00017 -0.00110 92 3PZ -0.00018 0.00028 -0.00013 -0.00011 0.00054 93 4XX -0.00003 0.00008 -0.00003 -0.00015 -0.00015 94 4YY -0.00001 0.00005 -0.00001 -0.00013 -0.00013 95 4ZZ -0.00001 0.00004 0.00000 -0.00014 -0.00013 96 4XY -0.00002 0.00000 0.00001 -0.00004 -0.00008 97 4XZ 0.00000 -0.00002 0.00002 -0.00003 -0.00002 98 4YZ 0.00001 -0.00001 0.00000 -0.00004 0.00000 99 11 C 1S 0.00003 -0.00001 -0.00001 -0.00016 0.00014 100 2S 0.00007 -0.00004 -0.00003 -0.00022 0.00032 101 2PX 0.00007 0.00000 -0.00004 -0.00009 0.00005 102 2PY -0.00001 0.00000 -0.00001 -0.00005 -0.00003 103 2PZ -0.00003 -0.00001 -0.00004 0.00014 -0.00014 104 3S -0.00079 0.00056 0.00056 0.00021 -0.00042 105 3PX -0.00009 0.00004 0.00004 0.00016 -0.00041 106 3PY -0.00024 0.00016 -0.00012 0.00019 -0.00110 107 3PZ 0.00030 -0.00014 -0.00013 -0.00010 -0.00054 108 4XX 0.00009 -0.00002 -0.00003 -0.00015 0.00015 109 4YY 0.00005 0.00000 -0.00001 -0.00013 0.00013 110 4ZZ 0.00004 -0.00001 0.00000 -0.00014 0.00013 111 4XY -0.00001 0.00002 -0.00001 0.00004 -0.00008 112 4XZ -0.00002 0.00000 0.00002 -0.00003 0.00002 113 4YZ 0.00001 0.00000 0.00000 0.00004 0.00001 114 12 C 1S -0.00002 0.00000 0.00003 -0.00009 0.00024 115 2S -0.00014 0.00000 0.00008 -0.00040 0.00093 116 2PX 0.00005 0.00001 0.00004 -0.00007 0.00005 117 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 118 2PZ 0.00003 0.00001 0.00002 -0.00002 0.00005 119 3S 0.00103 -0.00015 -0.00054 0.00145 -0.00416 120 3PX -0.00012 -0.00008 -0.00018 0.00078 -0.00116 121 3PY 0.00042 -0.00009 -0.00038 0.00028 -0.00133 122 3PZ -0.00030 -0.00012 -0.00029 -0.00005 -0.00027 123 4XX 0.00003 -0.00001 0.00004 -0.00002 0.00012 124 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 125 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 126 4XY -0.00001 -0.00001 -0.00002 0.00008 -0.00014 127 4XZ 0.00001 -0.00001 -0.00002 -0.00009 0.00009 128 4YZ -0.00002 -0.00001 -0.00002 0.00000 0.00001 129 13 C 1S 0.00002 0.00000 -0.00002 -0.00007 0.00005 130 2S 0.00013 -0.00002 -0.00005 -0.00009 0.00007 131 2PX 0.00001 -0.00001 -0.00004 -0.00013 0.00014 132 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 133 2PZ -0.00002 0.00000 0.00000 0.00005 0.00002 134 3S -0.00094 0.00017 0.00003 0.00021 0.00052 135 3PX -0.00045 0.00013 0.00022 0.00031 -0.00031 136 3PY -0.00007 0.00015 0.00017 -0.00004 0.00019 137 3PZ -0.00017 0.00000 0.00006 -0.00029 0.00051 138 4XX 0.00001 -0.00001 -0.00002 -0.00005 0.00005 139 4YY 0.00003 0.00001 -0.00003 -0.00005 0.00004 140 4ZZ 0.00002 0.00000 -0.00002 -0.00003 0.00003 141 4XY 0.00001 0.00001 0.00000 -0.00003 -0.00001 142 4XZ -0.00003 0.00000 0.00002 -0.00002 0.00001 143 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 144 14 C 1S -0.00001 0.00002 -0.00002 -0.00007 -0.00005 145 2S -0.00004 0.00013 -0.00005 -0.00009 -0.00007 146 2PX -0.00002 0.00001 -0.00004 -0.00012 -0.00014 147 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 148 2PZ 0.00000 -0.00002 0.00000 0.00005 -0.00002 149 3S 0.00031 -0.00091 0.00003 0.00021 -0.00051 150 3PX 0.00019 -0.00043 0.00022 0.00030 0.00031 151 3PY -0.00016 0.00005 -0.00017 0.00004 0.00019 152 3PZ 0.00002 -0.00017 0.00006 -0.00028 -0.00052 153 4XX -0.00001 0.00001 -0.00002 -0.00005 -0.00006 154 4YY 0.00000 0.00003 -0.00003 -0.00005 -0.00005 155 4ZZ 0.00000 0.00002 -0.00002 -0.00003 -0.00003 156 4XY -0.00001 -0.00001 0.00000 0.00003 -0.00001 157 4XZ 0.00000 -0.00003 0.00002 -0.00002 -0.00001 158 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 159 15 C 1S 0.00000 -0.00002 0.00003 -0.00009 -0.00025 160 2S 0.00002 -0.00013 0.00008 -0.00039 -0.00094 161 2PX 0.00001 0.00005 0.00004 -0.00006 -0.00005 162 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 163 2PZ 0.00000 0.00003 0.00002 -0.00002 -0.00005 164 3S -0.00030 0.00099 -0.00054 0.00140 0.00419 165 3PX -0.00006 -0.00013 -0.00018 0.00077 0.00117 166 3PY 0.00015 -0.00040 0.00038 -0.00027 -0.00134 167 3PZ -0.00007 -0.00031 -0.00029 -0.00005 0.00027 168 4XX -0.00001 0.00003 0.00004 -0.00002 -0.00012 169 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00029 170 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 171 4XY 0.00000 0.00001 0.00002 -0.00008 -0.00014 172 4XZ -0.00001 0.00001 -0.00002 -0.00008 -0.00009 173 4YZ 0.00001 0.00002 0.00002 0.00000 0.00001 174 16 H 1S -0.00002 0.00004 -0.00003 0.00005 -0.00002 175 2S 0.00003 -0.00005 -0.00005 -0.00014 -0.00013 176 17 H 1S 0.00004 -0.00001 -0.00003 0.00005 0.00002 177 2S -0.00005 0.00002 -0.00005 -0.00014 0.00013 178 18 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 179 2S 0.00007 -0.00001 -0.00012 -0.00011 0.00006 180 19 H 1S 0.00007 -0.00001 -0.00002 -0.00003 0.00004 181 2S -0.00002 0.00001 0.00007 -0.00037 0.00026 182 20 H 1S -0.00002 0.00006 -0.00002 -0.00003 -0.00004 183 2S 0.00001 -0.00002 0.00007 -0.00036 -0.00027 184 21 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 185 2S -0.00002 0.00006 -0.00012 -0.00010 -0.00006 186 22 H 1S 0.00001 0.00001 0.00002 0.00000 0.00004 187 2S 0.00006 -0.00008 0.00011 0.00031 0.00036 188 23 H 1S 0.00001 0.00001 0.00002 0.00000 -0.00004 189 2S -0.00009 0.00005 0.00011 0.00032 -0.00036 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 -0.00001 0.00000 0.00000 0.00000 0.00001 2 2S -0.00007 0.00000 0.00001 0.00007 0.00000 3 2PX 0.00001 0.00000 -0.00001 -0.00009 0.00003 4 2PY 0.00000 -0.00002 0.00007 -0.00001 0.00000 5 2PZ 0.00004 0.00000 0.00001 0.00004 -0.00011 6 3S 0.00025 0.00000 -0.00002 -0.00014 0.00050 7 3PX -0.00007 0.00000 0.00002 0.00014 -0.00051 8 3PY 0.00000 0.00010 -0.00034 0.00004 0.00000 9 3PZ -0.00023 0.00000 -0.00006 -0.00046 0.00033 10 4XX -0.00001 0.00000 0.00001 0.00006 -0.00002 11 4YY 0.00000 0.00000 0.00000 0.00001 0.00007 12 4ZZ -0.00003 0.00000 0.00001 0.00005 -0.00002 13 4XY 0.00000 -0.00002 -0.00001 0.00000 0.00000 14 4XZ 0.00001 0.00000 0.00000 -0.00001 0.00004 15 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 16 2 C 1S 0.00001 -0.00002 -0.00021 -0.00009 0.00001 17 2S -0.00010 -0.00020 -0.00138 -0.00039 -0.00026 18 2PX 0.00011 0.00009 0.00016 0.00007 0.00007 19 2PY -0.00003 -0.00006 -0.00008 0.00006 0.00017 20 2PZ 0.00003 0.00005 -0.00009 -0.00001 -0.00020 21 3S 0.00045 0.00069 0.00998 0.00124 0.00071 22 3PX -0.00066 -0.00176 -0.00022 -0.00034 0.00032 23 3PY 0.00016 0.00023 -0.00191 0.00085 -0.00041 24 3PZ -0.00041 -0.00129 0.00404 0.00032 0.00094 25 4XX -0.00009 -0.00011 -0.00002 0.00000 -0.00015 26 4YY -0.00007 -0.00013 -0.00027 -0.00011 -0.00014 27 4ZZ -0.00012 -0.00011 -0.00022 -0.00008 -0.00015 28 4XY -0.00004 0.00003 0.00003 -0.00006 0.00003 29 4XZ -0.00006 -0.00007 -0.00001 -0.00006 0.00005 30 4YZ -0.00005 -0.00004 0.00000 0.00008 0.00006 31 3 C 1S 0.00001 0.00002 0.00018 -0.00014 0.00001 32 2S -0.00010 0.00019 0.00124 -0.00071 -0.00027 33 2PX 0.00012 -0.00009 -0.00014 0.00010 0.00007 34 2PY 0.00004 -0.00006 -0.00009 -0.00004 -0.00017 35 2PZ 0.00003 -0.00005 0.00009 -0.00004 -0.00021 36 3S 0.00044 -0.00067 -0.00938 0.00363 0.00080 37 3PX -0.00070 0.00174 0.00014 -0.00038 0.00034 38 3PY -0.00017 0.00022 -0.00206 -0.00036 0.00045 39 3PZ -0.00045 0.00128 -0.00384 0.00129 0.00100 40 4XX -0.00009 0.00011 0.00002 0.00000 -0.00015 41 4YY -0.00007 0.00013 0.00023 -0.00018 -0.00014 42 4ZZ -0.00012 0.00011 0.00019 -0.00013 -0.00016 43 4XY 0.00004 0.00003 0.00005 0.00005 -0.00003 44 4XZ -0.00006 0.00007 -0.00001 -0.00006 0.00006 45 4YZ 0.00005 -0.00004 -0.00002 -0.00007 -0.00006 46 4 H 1S 0.00001 0.00000 0.00001 0.00004 -0.00008 47 2S 0.00010 0.00000 0.00003 0.00027 -0.00018 48 5 H 1S -0.00006 -0.00025 -0.00015 -0.00011 0.00007 49 2S -0.00056 -0.00085 0.00055 -0.00029 0.00048 50 6 H 1S -0.00006 0.00024 0.00012 -0.00014 0.00008 51 2S -0.00058 0.00084 -0.00060 -0.00015 0.00050 52 7 H 1S -0.00003 0.00000 -0.00001 -0.00006 0.00002 53 2S -0.00007 0.00000 -0.00002 -0.00017 0.00030 54 8 O 1S -0.00003 0.00005 -0.00010 0.00007 0.00004 55 2S -0.00013 0.00022 -0.00051 0.00033 0.00025 56 2PX 0.00001 -0.00001 0.00006 -0.00003 0.00003 57 2PY 0.00000 0.00000 -0.00001 0.00002 0.00003 58 2PZ 0.00000 -0.00001 0.00000 -0.00004 -0.00003 59 3S 0.00065 -0.00137 0.00342 -0.00192 -0.00146 60 3PX -0.00022 0.00035 -0.00142 0.00065 0.00018 61 3PY 0.00011 -0.00014 0.00049 -0.00024 -0.00052 62 3PZ -0.00013 0.00028 -0.00043 0.00038 0.00011 63 4XX -0.00005 0.00010 -0.00010 0.00013 0.00009 64 4YY -0.00008 0.00015 -0.00030 0.00017 0.00000 65 4ZZ -0.00007 0.00012 -0.00032 0.00024 0.00014 66 4XY -0.00004 0.00004 -0.00007 0.00003 0.00003 67 4XZ 0.00003 -0.00003 0.00004 -0.00003 -0.00003 68 4YZ -0.00002 0.00003 -0.00002 -0.00001 0.00000 69 9 O 1S -0.00003 -0.00005 0.00011 0.00004 0.00004 70 2S -0.00012 -0.00022 0.00058 0.00020 0.00024 71 2PX 0.00001 0.00001 -0.00006 -0.00001 0.00003 72 2PY 0.00000 0.00000 -0.00002 -0.00002 -0.00003 73 2PZ 0.00000 0.00001 -0.00001 -0.00004 -0.00003 74 3S 0.00061 0.00138 -0.00378 -0.00103 -0.00143 75 3PX -0.00021 -0.00035 0.00153 0.00028 0.00017 76 3PY -0.00010 -0.00014 0.00054 0.00011 0.00052 77 3PZ -0.00012 -0.00028 0.00051 0.00026 0.00010 78 4XX -0.00005 -0.00010 0.00013 0.00010 0.00010 79 4YY -0.00008 -0.00015 0.00033 0.00009 0.00000 80 4ZZ -0.00007 -0.00012 0.00037 0.00015 0.00014 81 4XY 0.00004 0.00004 -0.00008 -0.00001 -0.00003 82 4XZ 0.00003 0.00003 -0.00005 -0.00002 -0.00003 83 4YZ 0.00002 0.00003 -0.00002 0.00001 0.00000 84 10 C 1S 0.00169 0.00239 0.01451 0.01169 0.69370 85 2S -0.00016 -0.00013 0.00042 0.00029 0.03449 86 2PX 0.00008 0.00004 0.00012 0.00007 0.00014 87 2PY 0.00005 -0.00007 -0.00013 -0.00008 0.00011 88 2PZ 0.00012 0.00012 -0.00002 0.00014 -0.00024 89 3S 0.00107 0.00157 0.00968 0.00191 -0.00763 90 3PX -0.00017 -0.00023 -0.00204 -0.00017 -0.00012 91 3PY 0.00017 0.00036 -0.00019 0.00052 -0.00072 92 3PZ -0.00064 -0.00122 -0.00520 -0.00075 0.00105 93 4XX -0.00012 -0.00009 -0.00016 -0.00019 -0.00663 94 4YY -0.00005 -0.00011 -0.00027 -0.00016 -0.00668 95 4ZZ -0.00008 -0.00007 -0.00021 -0.00021 -0.00651 96 4XY 0.00003 0.00006 0.00005 0.00001 0.00002 97 4XZ 0.00004 0.00002 -0.00003 -0.00003 0.00010 98 4YZ -0.00004 0.00001 0.00012 0.00015 0.00001 99 11 C 1S 0.00172 -0.00232 -0.01124 0.01489 0.70979 100 2S -0.00016 0.00012 -0.00034 0.00038 0.03530 101 2PX 0.00008 -0.00004 -0.00010 0.00009 0.00014 102 2PY -0.00005 -0.00007 -0.00011 0.00010 -0.00011 103 2PZ 0.00013 -0.00012 0.00005 0.00013 -0.00024 104 3S 0.00109 -0.00154 -0.00893 0.00422 -0.00802 105 3PX -0.00017 0.00023 0.00193 -0.00067 -0.00011 106 3PY -0.00018 0.00036 -0.00031 -0.00046 0.00064 107 3PZ -0.00066 0.00121 0.00486 -0.00200 0.00111 108 4XX -0.00012 0.00009 0.00011 -0.00022 -0.00678 109 4YY -0.00005 0.00011 0.00022 -0.00022 -0.00682 110 4ZZ -0.00008 0.00007 0.00016 -0.00025 -0.00666 111 4XY -0.00003 0.00005 0.00004 -0.00003 -0.00002 112 4XZ 0.00004 -0.00002 0.00002 -0.00003 0.00011 113 4YZ 0.00004 0.00002 0.00008 -0.00017 -0.00001 114 12 C 1S 0.10635 -0.13677 -0.59819 0.77347 -0.01388 115 2S 0.00518 -0.00689 -0.03137 0.03896 -0.00088 116 2PX 0.00010 0.00003 -0.00014 0.00006 0.00002 117 2PY -0.00007 -0.00006 -0.00050 0.00019 -0.00007 118 2PZ 0.00007 0.00009 0.00019 -0.00013 -0.00022 119 3S 0.00064 -0.00024 0.02116 -0.01557 0.00253 120 3PX -0.00120 0.00126 -0.00033 0.00007 0.00029 121 3PY 0.00041 -0.00038 0.00667 -0.00202 0.00056 122 3PZ -0.00133 0.00137 0.00026 0.00028 0.00131 123 4XX -0.00119 0.00138 0.00506 -0.00705 0.00008 124 4YY -0.00101 0.00129 0.00492 -0.00679 0.00013 125 4ZZ -0.00115 0.00132 0.00498 -0.00684 -0.00005 126 4XY 0.00003 -0.00001 0.00003 -0.00003 0.00000 127 4XZ -0.00006 0.00009 0.00001 0.00013 -0.00003 128 4YZ 0.00007 -0.00007 0.00000 0.00008 -0.00003 129 13 C 1S 0.70196 -0.68071 0.12446 -0.12102 0.00025 130 2S 0.03521 -0.03481 0.00694 -0.00638 -0.00018 131 2PX 0.00009 -0.00014 -0.00014 -0.00004 0.00002 132 2PY -0.00002 -0.00006 -0.00008 0.00002 -0.00004 133 2PZ 0.00002 -0.00002 -0.00003 -0.00007 -0.00010 134 3S -0.01001 0.01789 -0.01223 0.00611 0.00052 135 3PX -0.00050 0.00111 -0.00237 0.00137 0.00003 136 3PY 0.00101 0.00255 -0.00164 -0.00038 -0.00004 137 3PZ -0.00032 0.00046 -0.00298 0.00137 0.00042 138 4XX -0.00638 0.00591 -0.00100 0.00093 -0.00004 139 4YY -0.00668 0.00583 -0.00091 0.00097 -0.00006 140 4ZZ -0.00638 0.00593 -0.00093 0.00087 -0.00004 141 4XY 0.00006 0.00001 -0.00013 0.00014 -0.00001 142 4XZ -0.00008 0.00010 0.00003 -0.00007 0.00006 143 4YZ 0.00004 0.00000 -0.00012 0.00012 -0.00001 144 14 C 1S 0.68619 0.69614 -0.15159 -0.08841 0.00025 145 2S 0.03440 0.03558 -0.00835 -0.00457 -0.00017 146 2PX 0.00008 0.00014 0.00012 -0.00007 0.00002 147 2PY 0.00002 -0.00006 -0.00008 0.00000 0.00004 148 2PZ 0.00002 0.00002 0.00001 -0.00008 -0.00010 149 3S -0.00958 -0.01810 0.01337 0.00298 0.00051 150 3PX -0.00047 -0.00111 0.00263 0.00075 0.00003 151 3PY -0.00107 0.00253 -0.00150 0.00076 0.00004 152 3PZ -0.00031 -0.00047 0.00323 0.00060 0.00041 153 4XX -0.00624 -0.00605 0.00121 0.00067 -0.00004 154 4YY -0.00654 -0.00598 0.00114 0.00073 -0.00005 155 4ZZ -0.00624 -0.00607 0.00112 0.00063 -0.00004 156 4XY -0.00006 0.00001 -0.00016 -0.00011 0.00001 157 4XZ -0.00008 -0.00010 -0.00005 -0.00006 0.00006 158 4YZ -0.00004 0.00000 -0.00015 -0.00009 0.00001 159 15 C 1S 0.10444 0.14068 0.76835 0.60418 -0.01355 160 2S 0.00509 0.00708 0.03991 0.03013 -0.00087 161 2PX 0.00010 -0.00002 0.00015 0.00002 0.00002 162 2PY 0.00007 -0.00006 -0.00053 -0.00006 0.00007 163 2PZ 0.00007 -0.00009 -0.00022 -0.00008 -0.00022 164 3S 0.00060 0.00022 -0.02432 -0.00995 0.00244 165 3PX -0.00117 -0.00129 0.00034 -0.00001 0.00029 166 3PY -0.00039 -0.00038 0.00696 0.00033 -0.00053 167 3PZ -0.00130 -0.00140 -0.00018 0.00034 0.00129 168 4XX -0.00117 -0.00142 -0.00662 -0.00561 0.00008 169 4YY -0.00099 -0.00133 -0.00642 -0.00539 0.00013 170 4ZZ -0.00113 -0.00136 -0.00650 -0.00541 -0.00004 171 4XY -0.00003 -0.00001 0.00004 0.00003 0.00000 172 4XZ -0.00006 -0.00009 0.00002 0.00013 -0.00003 173 4YZ -0.00007 -0.00007 -0.00002 -0.00008 0.00003 174 16 H 1S -0.00001 -0.00001 0.00005 -0.00009 -0.00030 175 2S 0.00027 0.00029 0.00099 0.00011 0.00136 176 17 H 1S -0.00001 0.00001 -0.00007 -0.00007 -0.00030 177 2S 0.00027 -0.00028 -0.00093 0.00035 0.00138 178 18 H 1S -0.00011 0.00008 0.00016 -0.00011 -0.00003 179 2S 0.00042 -0.00024 -0.00006 0.00168 0.00004 180 19 H 1S -0.00009 -0.00026 0.00024 -0.00010 0.00001 181 2S 0.00195 -0.00208 0.00012 -0.00033 0.00023 182 20 H 1S -0.00009 0.00026 -0.00026 -0.00004 0.00001 183 2S 0.00191 0.00212 -0.00020 -0.00029 0.00023 184 21 H 1S -0.00011 -0.00008 -0.00018 -0.00007 -0.00003 185 2S 0.00042 0.00025 0.00046 0.00161 0.00004 186 22 H 1S -0.00012 0.00015 -0.00042 -0.00006 -0.00005 187 2S 0.00179 0.00187 -0.00032 -0.00013 -0.00015 188 23 H 1S -0.00012 -0.00015 0.00040 -0.00016 -0.00005 189 2S 0.00183 -0.00183 0.00028 -0.00020 -0.00016 11 12 13 14 15 O O O O O Eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76111 1 1 C 1S 0.00000 -0.08378 -0.00002 0.01970 0.11339 2 2S 0.00000 0.16131 0.00004 -0.04074 -0.23762 3 2PX 0.00000 -0.07988 -0.00002 0.00552 -0.00194 4 2PY 0.00001 -0.00006 0.12924 0.00000 0.00004 5 2PZ 0.00000 -0.03333 0.00001 0.00182 -0.01806 6 3S 0.00001 0.02817 0.00000 -0.02453 -0.16899 7 3PX -0.00001 0.01394 0.00000 -0.00166 -0.01304 8 3PY -0.00014 0.00000 0.00704 0.00000 0.00000 9 3PZ 0.00000 0.00248 0.00000 0.00090 -0.00530 10 4XX 0.00000 0.00385 0.00000 0.00089 0.00638 11 4YY 0.00000 0.00729 0.00000 -0.00134 -0.00340 12 4ZZ 0.00000 -0.00722 0.00000 0.00095 0.00332 13 4XY 0.00001 0.00001 -0.02357 0.00000 0.00000 14 4XZ 0.00000 0.00742 0.00000 -0.00020 0.00307 15 4YZ -0.00003 0.00001 -0.00928 0.00000 0.00000 16 2 C 1S -0.00004 -0.05688 -0.04433 -0.02681 -0.12475 17 2S -0.00045 0.10581 0.08764 0.05410 0.25045 18 2PX 0.00004 0.06056 0.06095 -0.01602 0.01406 19 2PY -0.00002 -0.00991 0.04419 -0.01434 -0.07149 20 2PZ -0.00021 0.04378 0.04510 0.00181 -0.00960 21 3S 0.00397 0.03634 -0.01197 0.03270 0.17748 22 3PX 0.00118 -0.00347 -0.02173 -0.00391 -0.00558 23 3PY -0.00190 0.00075 0.01849 -0.00248 -0.00958 24 3PZ 0.00247 -0.00643 -0.03018 -0.00113 -0.00913 25 4XX -0.00010 0.00423 0.00654 -0.00158 -0.01042 26 4YY -0.00009 -0.00144 -0.00863 0.00141 0.00622 27 4ZZ -0.00014 -0.00126 0.00162 -0.00085 -0.00708 28 4XY 0.00005 0.00187 0.00594 -0.00004 -0.00010 29 4XZ 0.00010 0.01133 0.01154 -0.00050 0.00502 30 4YZ -0.00003 0.00107 0.00372 -0.00095 -0.00227 31 3 C 1S 0.00004 -0.05692 0.04427 -0.02681 -0.12478 32 2S 0.00045 0.10587 -0.08754 0.05410 0.25050 33 2PX -0.00004 0.06061 -0.06091 -0.01601 0.01407 34 2PY -0.00002 0.00987 0.04422 0.01434 0.07146 35 2PZ 0.00021 0.04383 -0.04506 0.00181 -0.00955 36 3S -0.00395 0.03633 0.01200 0.03268 0.17747 37 3PX -0.00118 -0.00349 0.02173 -0.00392 -0.00559 38 3PY -0.00189 -0.00076 0.01849 0.00248 0.00957 39 3PZ -0.00245 -0.00645 0.03018 -0.00114 -0.00914 40 4XX 0.00009 0.00423 -0.00654 -0.00158 -0.01042 41 4YY 0.00008 -0.00144 0.00863 0.00141 0.00622 42 4ZZ 0.00014 -0.00125 -0.00162 -0.00085 -0.00708 43 4XY 0.00005 -0.00188 0.00594 0.00004 0.00010 44 4XZ -0.00010 0.01134 -0.01154 -0.00049 0.00503 45 4YZ -0.00004 -0.00107 0.00373 0.00095 0.00227 46 4 H 1S 0.00000 0.02480 0.00001 -0.01054 -0.07837 47 2S 0.00000 0.00199 0.00000 -0.00171 -0.01784 48 5 H 1S 0.00014 0.01240 0.01390 0.01617 0.06953 49 2S 0.00108 -0.00542 -0.01044 0.00405 0.01114 50 6 H 1S -0.00013 0.01241 -0.01388 0.01617 0.06954 51 2S -0.00107 -0.00543 0.01045 0.00404 0.01113 52 7 H 1S 0.00000 0.02520 0.00001 -0.00996 -0.06751 53 2S 0.00000 -0.00134 0.00000 -0.00092 -0.01200 54 8 O 1S -0.00001 -0.13076 0.15219 0.00874 0.01666 55 2S -0.00011 0.28306 -0.33378 -0.02044 -0.03952 56 2PX -0.00005 -0.01176 0.01916 -0.02293 -0.13345 57 2PY 0.00003 0.08701 -0.06062 -0.00894 -0.03455 58 2PZ 0.00005 -0.02444 0.03102 -0.00871 -0.08499 59 3S 0.00134 0.28650 -0.35979 -0.02059 -0.04323 60 3PX -0.00044 -0.00342 0.01863 -0.01059 -0.06056 61 3PY 0.00021 0.05253 -0.03651 -0.00389 -0.01468 62 3PZ -0.00039 -0.01120 0.02085 -0.00436 -0.03988 63 4XX 0.00007 -0.00064 -0.00055 0.00086 0.00156 64 4YY 0.00001 0.00724 0.00070 -0.00121 -0.00572 65 4ZZ 0.00001 -0.00548 0.00450 0.00057 0.00331 66 4XY -0.00003 0.00206 0.00030 -0.00232 -0.01288 67 4XZ 0.00001 0.00670 -0.00750 0.00055 0.00489 68 4YZ -0.00004 -0.00202 0.00255 -0.00086 -0.00752 69 9 O 1S 0.00001 -0.13064 -0.15230 0.00875 0.01667 70 2S 0.00011 0.28279 0.33401 -0.02047 -0.03954 71 2PX 0.00005 -0.01175 -0.01919 -0.02293 -0.13336 72 2PY 0.00003 -0.08694 -0.06067 0.00894 0.03454 73 2PZ -0.00005 -0.02444 -0.03106 -0.00870 -0.08492 74 3S -0.00137 0.28623 0.36004 -0.02064 -0.04328 75 3PX 0.00045 -0.00341 -0.01864 -0.01058 -0.06052 76 3PY 0.00023 -0.05250 -0.03656 0.00389 0.01469 77 3PZ 0.00039 -0.01119 -0.02087 -0.00436 -0.03985 78 4XX -0.00007 -0.00064 0.00054 0.00086 0.00156 79 4YY -0.00001 0.00724 -0.00070 -0.00121 -0.00572 80 4ZZ 0.00000 -0.00547 -0.00450 0.00058 0.00332 81 4XY -0.00003 -0.00206 0.00030 0.00232 0.01287 82 4XZ -0.00001 0.00670 0.00751 0.00055 0.00489 83 4YZ -0.00004 0.00203 0.00255 0.00086 0.00752 84 10 C 1S 0.71008 -0.00162 -0.00106 -0.09183 0.02764 85 2S 0.03603 0.00205 0.00129 0.17563 -0.05298 86 2PX 0.00008 0.00094 0.00080 -0.01145 0.00581 87 2PY -0.00029 -0.00019 0.00087 -0.02827 0.01096 88 2PZ -0.00031 -0.00123 -0.00064 -0.05057 0.00536 89 3S -0.01702 0.00147 -0.00884 0.10902 -0.03558 90 3PX 0.00026 0.00114 0.00281 0.00083 0.00033 91 3PY 0.00338 -0.00003 -0.00001 -0.00133 0.00319 92 3PZ 0.00282 0.00032 0.00615 -0.00075 0.00016 93 4XX -0.00653 0.00009 0.00023 -0.00844 0.00268 94 4YY -0.00614 -0.00009 -0.00037 0.00290 -0.00093 95 4ZZ -0.00638 -0.00015 -0.00023 0.00103 0.00080 96 4XY 0.00004 -0.00003 -0.00002 0.00046 -0.00030 97 4XZ 0.00013 -0.00023 -0.00022 0.00449 -0.00189 98 4YZ -0.00013 -0.00005 -0.00009 -0.00012 -0.00017 99 11 C 1S -0.69400 -0.00162 0.00106 -0.09183 0.02766 100 2S -0.03523 0.00205 -0.00129 0.17564 -0.05303 101 2PX -0.00008 0.00094 -0.00080 -0.01144 0.00581 102 2PY -0.00029 0.00019 0.00087 0.02828 -0.01093 103 2PZ 0.00030 -0.00123 0.00064 -0.05056 0.00538 104 3S 0.01684 0.00147 0.00884 0.10903 -0.03560 105 3PX -0.00026 0.00115 -0.00281 0.00083 0.00033 106 3PY 0.00339 0.00004 0.00000 0.00133 -0.00318 107 3PZ -0.00280 0.00032 -0.00615 -0.00076 0.00015 108 4XX 0.00638 0.00009 -0.00023 -0.00844 0.00268 109 4YY 0.00599 -0.00009 0.00037 0.00290 -0.00093 110 4ZZ 0.00623 -0.00015 0.00023 0.00103 0.00080 111 4XY 0.00004 0.00003 -0.00002 -0.00046 0.00030 112 4XZ -0.00013 -0.00023 0.00022 0.00449 -0.00189 113 4YZ -0.00013 0.00005 -0.00009 0.00012 0.00017 114 12 C 1S 0.01323 -0.00219 0.00283 -0.09083 0.01510 115 2S 0.00063 0.00217 -0.00018 0.16945 -0.02983 116 2PX -0.00005 0.00174 -0.00173 -0.01463 0.01408 117 2PY 0.00005 0.00066 0.00046 0.04658 -0.00964 118 2PZ 0.00009 -0.00015 0.00041 0.01668 -0.01499 119 3S -0.00370 0.00810 -0.02414 0.13001 -0.01720 120 3PX -0.00001 0.00079 -0.00466 -0.00259 0.00143 121 3PY -0.00114 0.00311 -0.01141 0.01293 0.00027 122 3PZ -0.00112 -0.00202 -0.00117 -0.00367 -0.00732 123 4XX -0.00013 0.00013 0.00000 -0.00595 0.00188 124 4YY -0.00002 -0.00037 0.00083 0.00086 -0.00037 125 4ZZ 0.00013 -0.00034 0.00064 -0.00008 -0.00054 126 4XY 0.00005 0.00009 -0.00020 -0.00234 0.00106 127 4XZ 0.00005 0.00003 -0.00010 0.00570 -0.00205 128 4YZ 0.00007 -0.00001 -0.00014 0.00227 -0.00148 129 13 C 1S -0.00018 -0.00040 0.00004 -0.08489 0.01847 130 2S 0.00018 0.00221 -0.00291 0.15996 -0.03378 131 2PX 0.00002 0.00109 -0.00093 0.02347 0.00350 132 2PY -0.00003 0.00046 0.00039 0.01948 -0.00478 133 2PZ 0.00008 0.00003 0.00028 0.02744 -0.00889 134 3S -0.00038 -0.00405 0.01573 0.11481 -0.03571 135 3PX 0.00003 -0.00390 0.00929 0.00065 -0.00035 136 3PY -0.00019 -0.00020 0.00659 0.00433 0.00036 137 3PZ -0.00036 -0.00046 0.00061 0.00303 -0.00252 138 4XX 0.00003 0.00020 -0.00022 -0.00109 0.00101 139 4YY 0.00004 0.00035 -0.00009 0.00166 -0.00025 140 4ZZ 0.00003 0.00026 -0.00026 -0.00009 0.00003 141 4XY 0.00000 0.00015 0.00021 -0.00007 0.00015 142 4XZ -0.00004 -0.00011 0.00020 0.00254 -0.00072 143 4YZ -0.00005 -0.00007 0.00013 -0.00008 -0.00002 144 14 C 1S 0.00018 -0.00040 -0.00005 -0.08489 0.01845 145 2S -0.00018 0.00221 0.00292 0.15996 -0.03373 146 2PX -0.00002 0.00109 0.00093 0.02348 0.00351 147 2PY -0.00003 -0.00046 0.00039 -0.01949 0.00480 148 2PZ -0.00008 0.00003 -0.00028 0.02743 -0.00888 149 3S 0.00039 -0.00405 -0.01573 0.11480 -0.03568 150 3PX -0.00003 -0.00390 -0.00930 0.00065 -0.00035 151 3PY -0.00019 0.00020 0.00660 -0.00433 -0.00035 152 3PZ 0.00037 -0.00046 -0.00061 0.00303 -0.00253 153 4XX -0.00004 0.00020 0.00022 -0.00109 0.00101 154 4YY -0.00004 0.00035 0.00009 0.00166 -0.00025 155 4ZZ -0.00003 0.00026 0.00026 -0.00009 0.00003 156 4XY 0.00001 -0.00015 0.00021 0.00007 -0.00015 157 4XZ 0.00004 -0.00011 -0.00020 0.00254 -0.00072 158 4YZ -0.00005 0.00007 0.00013 0.00008 0.00002 159 15 C 1S -0.01353 -0.00220 -0.00284 -0.09083 0.01505 160 2S -0.00065 0.00217 0.00019 0.16945 -0.02973 161 2PX 0.00005 0.00174 0.00174 -0.01466 0.01409 162 2PY 0.00005 -0.00066 0.00046 -0.04657 0.00963 163 2PZ -0.00010 -0.00015 -0.00041 0.01668 -0.01499 164 3S 0.00375 0.00809 0.02416 0.13004 -0.01712 165 3PX 0.00002 0.00079 0.00466 -0.00259 0.00143 166 3PY -0.00115 -0.00311 -0.01141 -0.01294 -0.00027 167 3PZ 0.00115 -0.00202 0.00117 -0.00368 -0.00733 168 4XX 0.00013 0.00013 0.00000 -0.00594 0.00188 169 4YY 0.00002 -0.00037 -0.00083 0.00085 -0.00037 170 4ZZ -0.00013 -0.00034 -0.00064 -0.00009 -0.00054 171 4XY 0.00005 -0.00009 -0.00020 0.00234 -0.00106 172 4XZ -0.00006 0.00003 0.00010 0.00570 -0.00205 173 4YZ 0.00007 0.00001 -0.00014 -0.00228 0.00148 174 16 H 1S -0.00023 0.00030 0.00023 0.03509 -0.01342 175 2S 0.00083 0.00016 -0.00072 0.00135 -0.00330 176 17 H 1S 0.00023 0.00030 -0.00022 0.03509 -0.01343 177 2S -0.00080 0.00016 0.00072 0.00135 -0.00329 178 18 H 1S 0.00000 0.00048 -0.00092 0.03694 -0.00503 179 2S -0.00002 0.00152 -0.00347 0.00571 -0.00021 180 19 H 1S 0.00000 0.00076 -0.00135 0.03970 -0.00618 181 2S -0.00023 0.00037 -0.00023 0.00578 0.00201 182 20 H 1S 0.00000 0.00076 0.00135 0.03970 -0.00616 183 2S 0.00024 0.00037 0.00023 0.00578 0.00201 184 21 H 1S 0.00000 0.00048 0.00093 0.03695 -0.00500 185 2S 0.00002 0.00152 0.00347 0.00571 -0.00021 186 22 H 1S -0.00006 0.00003 -0.00006 0.04104 -0.01212 187 2S -0.00009 -0.00141 -0.00301 0.00393 -0.00228 188 23 H 1S 0.00006 0.00003 0.00006 0.04104 -0.01214 189 2S 0.00009 -0.00141 0.00301 0.00393 -0.00229 16 17 18 19 20 O O O O O Eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60786 -0.60674 1 1 C 1S -0.00900 0.00002 -0.12549 -0.00007 -0.00003 2 2S 0.01867 -0.00005 0.26473 0.00014 0.00006 3 2PX 0.00190 0.00000 0.08970 0.00008 0.00004 4 2PY 0.00000 0.02032 -0.00009 0.19144 0.10718 5 2PZ -0.00114 0.00000 0.02937 0.00006 0.00003 6 3S 0.01547 -0.00004 0.24901 0.00015 0.00006 7 3PX 0.00179 0.00000 0.03687 0.00003 0.00001 8 3PY 0.00000 0.00351 -0.00002 0.05015 0.02900 9 3PZ -0.00125 0.00000 0.00548 0.00002 0.00001 10 4XX -0.00069 0.00000 -0.00319 0.00000 0.00000 11 4YY 0.00018 0.00000 -0.01318 -0.00001 0.00000 12 4ZZ -0.00018 0.00000 0.00618 0.00001 0.00000 13 4XY 0.00000 -0.00231 0.00001 -0.01688 -0.00928 14 4XZ 0.00006 0.00000 -0.00309 0.00000 0.00000 15 4YZ 0.00000 -0.00098 0.00000 -0.00348 -0.00231 16 2 C 1S 0.00174 0.01289 -0.06748 0.08901 0.04415 17 2S -0.00364 -0.02427 0.13635 -0.18395 -0.08954 18 2PX -0.00413 0.01293 -0.08223 -0.01913 -0.01217 19 2PY 0.00114 -0.01633 -0.14869 -0.12313 -0.06062 20 2PZ -0.00958 -0.00039 -0.09434 0.01953 -0.00116 21 3S -0.00390 -0.03252 0.12096 -0.17280 -0.10019 22 3PX -0.00273 0.00415 -0.02112 0.01071 -0.00596 23 3PY -0.00054 0.00230 -0.02741 -0.02814 -0.01106 24 3PZ -0.00227 -0.00541 -0.02662 0.01788 -0.00359 25 4XX 0.00086 0.00050 -0.01166 0.00359 0.00220 26 4YY -0.00005 0.00106 0.00675 0.00674 0.00333 27 4ZZ -0.00072 0.00001 -0.00618 -0.00038 -0.00093 28 4XY -0.00031 0.00114 -0.00834 -0.00293 -0.00201 29 4XZ 0.00024 0.00031 -0.00653 -0.00771 -0.00375 30 4YZ -0.00009 0.00037 -0.00738 0.00401 0.00076 31 3 C 1S 0.00174 -0.01293 -0.06740 -0.08905 -0.04416 32 2S -0.00364 0.02436 0.13618 0.18403 0.08957 33 2PX -0.00413 -0.01290 -0.08230 0.01907 0.01215 34 2PY -0.00113 -0.01630 0.14882 -0.12306 -0.06059 35 2PZ -0.00958 0.00038 -0.09430 -0.01961 0.00111 36 3S -0.00389 0.03257 0.12079 0.17286 0.10021 37 3PX -0.00272 -0.00415 -0.02113 -0.01073 0.00595 38 3PY 0.00055 0.00231 0.02743 -0.02812 -0.01105 39 3PZ -0.00226 0.00540 -0.02661 -0.01791 0.00357 40 4XX 0.00085 -0.00051 -0.01165 -0.00359 -0.00220 41 4YY -0.00005 -0.00106 0.00676 -0.00673 -0.00333 42 4ZZ -0.00072 -0.00001 -0.00618 0.00038 0.00093 43 4XY 0.00031 0.00114 0.00835 -0.00292 -0.00200 44 4XZ 0.00024 -0.00031 -0.00654 0.00770 0.00376 45 4YZ 0.00009 0.00037 0.00738 0.00401 0.00077 46 4 H 1S 0.00563 -0.00002 0.11788 0.00009 0.00004 47 2S 0.00069 0.00000 0.03917 0.00004 0.00002 48 5 H 1S 0.00349 -0.01586 0.05612 -0.11182 -0.04855 49 2S 0.00438 -0.00903 0.01648 -0.04744 -0.01804 50 6 H 1S 0.00349 0.01588 0.05602 0.11187 0.04857 51 2S 0.00438 0.00904 0.01644 0.04746 0.01805 52 7 H 1S 0.00636 -0.00002 0.11736 0.00007 0.00003 53 2S 0.00074 0.00000 0.03372 0.00003 0.00001 54 8 O 1S -0.00040 0.00740 0.06975 0.02379 0.01368 55 2S 0.00086 -0.01624 -0.16283 -0.05622 -0.03024 56 2PX 0.01219 -0.01780 0.10128 -0.18354 -0.10554 57 2PY 0.00340 -0.00707 0.08535 -0.05094 -0.02907 58 2PZ 0.00149 -0.00516 0.04061 -0.12361 -0.06085 59 3S 0.00176 -0.02373 -0.21434 -0.06908 -0.04964 60 3PX 0.00513 -0.00623 0.04075 -0.08594 -0.04647 61 3PY 0.00170 -0.00426 0.04648 -0.02033 -0.01391 62 3PZ -0.00044 -0.00188 0.01501 -0.06030 -0.02579 63 4XX -0.00036 0.00108 0.00066 0.00275 0.00225 64 4YY 0.00037 -0.00002 0.00964 -0.00355 -0.00122 65 4ZZ -0.00015 0.00088 -0.00013 0.00464 0.00288 66 4XY 0.00100 -0.00057 0.00459 -0.00761 -0.00409 67 4XZ 0.00018 0.00028 0.00005 0.00576 0.00239 68 4YZ 0.00007 -0.00012 -0.00057 -0.00444 -0.00203 69 9 O 1S -0.00040 -0.00740 0.06977 -0.02374 -0.01366 70 2S 0.00086 0.01624 -0.16287 0.05609 0.03020 71 2PX 0.01219 0.01774 0.10108 0.18360 0.10557 72 2PY -0.00340 -0.00706 -0.08528 -0.05102 -0.02910 73 2PZ 0.00148 0.00512 0.04046 0.12362 0.06083 74 3S 0.00177 0.02375 -0.21441 0.06891 0.04959 75 3PX 0.00513 0.00620 0.04067 0.08597 0.04649 76 3PY -0.00171 -0.00426 -0.04645 -0.02038 -0.01394 77 3PZ -0.00044 0.00186 0.01495 0.06030 0.02578 78 4XX -0.00036 -0.00108 0.00066 -0.00275 -0.00225 79 4YY 0.00037 0.00002 0.00964 0.00356 0.00122 80 4ZZ -0.00016 -0.00088 -0.00013 -0.00464 -0.00288 81 4XY -0.00100 -0.00056 -0.00458 -0.00761 -0.00409 82 4XZ 0.00018 -0.00027 0.00006 -0.00576 -0.00239 83 4YZ -0.00007 -0.00011 0.00057 -0.00444 -0.00202 84 10 C 1S 0.10624 0.06309 0.00402 -0.04826 0.06570 85 2S -0.20695 -0.12602 -0.00656 0.09806 -0.13450 86 2PX -0.01157 0.01278 0.00192 -0.00082 -0.01191 87 2PY 0.05074 -0.07623 0.00059 0.06179 -0.08489 88 2PZ 0.00458 0.05688 -0.00505 -0.01316 0.01746 89 3S -0.14962 -0.07283 -0.00996 0.07448 -0.09852 90 3PX -0.00587 -0.00393 0.00029 0.00548 -0.00893 91 3PY 0.00539 -0.02419 0.00029 0.01606 -0.03220 92 3PZ -0.00675 -0.00813 0.00103 0.01105 -0.01451 93 4XX 0.00960 0.00422 0.00026 -0.00309 0.00408 94 4YY -0.00497 0.00622 0.00001 -0.00450 0.00600 95 4ZZ 0.00307 -0.00540 0.00065 0.00166 -0.00266 96 4XY -0.00112 0.00055 -0.00029 0.00065 -0.00208 97 4XZ -0.00307 -0.00449 -0.00056 0.00306 -0.00271 98 4YZ -0.00148 0.00491 0.00012 -0.00013 0.00035 99 11 C 1S 0.10624 -0.06310 0.00400 0.04821 -0.06571 100 2S -0.20695 0.12604 -0.00652 -0.09797 0.13453 101 2PX -0.01159 -0.01281 0.00191 0.00087 0.01187 102 2PY -0.05074 -0.07623 -0.00062 0.06189 -0.08487 103 2PZ 0.00456 -0.05688 -0.00506 0.01322 -0.01744 104 3S -0.14962 0.07285 -0.00991 -0.07440 0.09854 105 3PX -0.00587 0.00392 0.00029 -0.00547 0.00892 106 3PY -0.00539 -0.02419 -0.00029 0.01609 -0.03220 107 3PZ -0.00676 0.00813 0.00102 -0.01103 0.01452 108 4XX 0.00960 -0.00422 0.00026 0.00309 -0.00409 109 4YY -0.00497 -0.00622 0.00001 0.00450 -0.00600 110 4ZZ 0.00307 0.00540 0.00065 -0.00166 0.00266 111 4XY 0.00112 0.00055 0.00029 0.00065 -0.00209 112 4XZ -0.00307 0.00449 -0.00056 -0.00305 0.00271 113 4YZ 0.00148 0.00491 -0.00012 -0.00014 0.00035 114 12 C 1S 0.01110 -0.12383 -0.00144 0.02138 -0.01670 115 2S -0.02087 0.24000 0.00197 -0.04440 0.03379 116 2PX -0.05208 -0.01855 0.00996 -0.01728 0.08372 117 2PY -0.01249 0.00645 0.00240 -0.00625 0.00170 118 2PZ -0.09374 0.01781 -0.00584 -0.08349 0.12439 119 3S -0.02238 0.20502 0.00935 -0.04136 0.03939 120 3PX -0.00829 -0.00453 0.00047 -0.00295 0.02182 121 3PY -0.00893 0.00114 0.00470 0.00031 0.00144 122 3PZ -0.01618 -0.00331 -0.00342 -0.02810 0.02698 123 4XX 0.00488 -0.00730 -0.00114 0.00466 -0.00498 124 4YY -0.00068 -0.00066 0.00007 -0.00061 0.00077 125 4ZZ -0.00140 -0.00084 -0.00008 -0.00134 0.00141 126 4XY -0.00412 -0.00285 0.00111 -0.00089 0.00273 127 4XZ 0.00257 0.00642 -0.00095 -0.00057 -0.00398 128 4YZ -0.00795 0.00210 -0.00051 -0.00333 0.00519 129 13 C 1S -0.11055 -0.06889 0.01225 -0.03293 0.09318 130 2S 0.21313 0.13378 -0.02382 0.06797 -0.18842 131 2PX -0.01340 0.02893 0.01597 -0.00111 0.01619 132 2PY 0.03717 -0.06703 -0.00486 -0.03362 0.09456 133 2PZ -0.01862 0.03268 -0.00231 -0.01847 0.01672 134 3S 0.18639 0.10957 -0.02839 0.05792 -0.18528 135 3PX -0.00303 0.00106 0.00733 -0.00233 0.00801 136 3PY 0.00610 -0.01619 0.00043 -0.01275 0.03927 137 3PZ -0.00680 0.00447 -0.00203 -0.00836 0.01289 138 4XX -0.00239 0.00240 0.00072 0.00101 -0.00230 139 4YY 0.00371 -0.00769 -0.00059 -0.00370 0.01034 140 4ZZ -0.00301 0.00348 0.00014 0.00022 -0.00214 141 4XY 0.00093 -0.00242 -0.00011 0.00030 -0.00186 142 4XZ -0.00305 0.00336 0.00019 -0.00214 0.00334 143 4YZ 0.00125 -0.00256 -0.00009 0.00180 -0.00216 144 14 C 1S -0.11054 0.06890 0.01226 0.03291 -0.09319 145 2S 0.21311 -0.13380 -0.02384 -0.06792 0.18846 146 2PX -0.01341 -0.02895 0.01598 0.00107 -0.01619 147 2PY -0.03718 -0.06701 0.00485 -0.03366 0.09453 148 2PZ -0.01863 -0.03268 -0.00232 0.01843 -0.01671 149 3S 0.18636 -0.10959 -0.02843 -0.05788 0.18531 150 3PX -0.00303 -0.00106 0.00732 0.00232 -0.00800 151 3PY -0.00610 -0.01619 -0.00043 -0.01277 0.03926 152 3PZ -0.00681 -0.00447 -0.00204 0.00834 -0.01288 153 4XX -0.00239 -0.00240 0.00072 -0.00101 0.00229 154 4YY 0.00372 0.00769 -0.00059 0.00370 -0.01034 155 4ZZ -0.00301 -0.00347 0.00014 -0.00022 0.00214 156 4XY -0.00093 -0.00241 0.00011 0.00030 -0.00187 157 4XZ -0.00305 -0.00336 0.00019 0.00214 -0.00334 158 4YZ -0.00125 -0.00256 0.00009 0.00179 -0.00216 159 15 C 1S 0.01112 0.12383 -0.00142 -0.02131 0.01673 160 2S -0.02090 -0.24000 0.00193 0.04426 -0.03385 161 2PX -0.05207 0.01857 0.00997 0.01726 -0.08374 162 2PY 0.01251 0.00644 -0.00240 -0.00633 0.00171 163 2PZ -0.09373 -0.01781 -0.00588 0.08350 -0.12437 164 3S -0.02240 -0.20503 0.00934 0.04124 -0.03946 165 3PX -0.00829 0.00453 0.00047 0.00294 -0.02183 166 3PY 0.00893 0.00113 -0.00471 0.00028 0.00144 167 3PZ -0.01618 0.00331 -0.00343 0.02811 -0.02697 168 4XX 0.00488 0.00729 -0.00114 -0.00466 0.00499 169 4YY -0.00068 0.00066 0.00007 0.00061 -0.00077 170 4ZZ -0.00140 0.00084 -0.00008 0.00135 -0.00141 171 4XY 0.00412 -0.00285 -0.00111 -0.00089 0.00273 172 4XZ 0.00257 -0.00642 -0.00095 0.00057 0.00399 173 4YZ 0.00795 0.00210 0.00051 -0.00333 0.00518 174 16 H 1S -0.06029 -0.03698 -0.00392 0.04608 -0.06538 175 2S -0.01166 -0.00208 -0.00250 0.01537 -0.02005 176 17 H 1S -0.06029 0.03699 -0.00390 -0.04604 0.06540 177 2S -0.01165 0.00209 -0.00249 -0.01536 0.02005 178 18 H 1S -0.00368 0.07761 0.00071 -0.01218 0.01483 179 2S -0.00328 0.01835 -0.00130 -0.00153 0.00672 180 19 H 1S 0.07128 0.04460 -0.00441 0.04021 -0.09048 181 2S 0.01671 0.01068 0.00244 0.01900 -0.03193 182 20 H 1S 0.07127 -0.04460 -0.00442 -0.04019 0.09050 183 2S 0.01671 -0.01068 0.00244 -0.01899 0.03194 184 21 H 1S -0.00369 -0.07761 0.00070 0.01210 -0.01486 185 2S -0.00328 -0.01834 -0.00130 0.00149 -0.00674 186 22 H 1S 0.06861 -0.04511 -0.01417 -0.02846 0.08884 187 2S 0.01635 -0.00859 -0.00340 -0.01092 0.03297 188 23 H 1S 0.06862 0.04510 -0.01415 0.02849 -0.08882 189 2S 0.01635 0.00859 -0.00340 0.01094 -0.03296 21 22 23 24 25 O O O O O Eigenvalues -- -0.58530 -0.52881 -0.50066 -0.49470 -0.47085 1 1 C 1S -0.00169 -0.00800 0.00614 0.00293 0.00001 2 2S 0.00471 0.01627 -0.01165 -0.00569 -0.00003 3 2PX 0.01515 0.20377 -0.11771 0.04145 -0.00007 4 2PY 0.00008 -0.00004 -0.00003 -0.00003 -0.09020 5 2PZ 0.01694 0.04309 0.34132 0.05999 0.00002 6 3S 0.00452 0.03590 -0.02010 -0.00545 -0.00004 7 3PX 0.00584 0.06428 -0.04605 0.01728 -0.00002 8 3PY 0.00002 -0.00002 -0.00002 -0.00002 -0.03621 9 3PZ 0.00686 0.01505 0.14602 0.02879 0.00001 10 4XX -0.00153 -0.01012 -0.00514 -0.00337 0.00000 11 4YY 0.00064 -0.00083 0.00161 0.00070 0.00001 12 4ZZ 0.00033 0.00857 0.00266 0.00255 0.00000 13 4XY -0.00001 0.00000 0.00000 0.00000 0.00457 14 4XZ -0.00154 -0.01018 0.00344 -0.00243 0.00000 15 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00103 16 2 C 1S 0.00885 -0.00678 -0.00868 -0.00119 0.00726 17 2S -0.01993 0.01228 0.01789 0.00212 -0.01255 18 2PX -0.02567 -0.05774 -0.10452 -0.03585 0.06157 19 2PY 0.04654 0.21742 -0.01414 0.03978 -0.01434 20 2PZ 0.00650 -0.13481 0.04033 -0.00946 0.05790 21 3S -0.00700 0.03720 0.02142 0.00966 -0.02716 22 3PX -0.00770 -0.01422 -0.04868 -0.01173 0.01897 23 3PY 0.01442 0.06585 -0.00111 0.01150 -0.00623 24 3PZ 0.00648 -0.04206 0.02318 -0.00168 0.00899 25 4XX 0.00114 -0.00186 -0.01050 -0.00125 0.00206 26 4YY -0.00083 0.00059 0.00177 -0.00001 -0.00143 27 4ZZ 0.00139 0.00466 0.00661 0.00177 -0.00026 28 4XY 0.00099 0.00714 0.00139 0.00409 0.00666 29 4XZ -0.00105 -0.00106 0.00003 -0.00121 0.00358 30 4YZ 0.00077 0.00165 -0.00161 -0.00003 0.00633 31 3 C 1S 0.00878 -0.00677 -0.00867 -0.00119 -0.00728 32 2S -0.01979 0.01226 0.01788 0.00210 0.01259 33 2PX -0.02563 -0.05778 -0.10456 -0.03589 -0.06164 34 2PY -0.04664 -0.21740 0.01411 -0.03978 -0.01432 35 2PZ 0.00646 -0.13488 0.04033 -0.00950 -0.05803 36 3S -0.00687 0.03719 0.02138 0.00965 0.02719 37 3PX -0.00770 -0.01421 -0.04869 -0.01174 -0.01899 38 3PY -0.01445 -0.06583 0.00109 -0.01151 -0.00622 39 3PZ 0.00646 -0.04206 0.02317 -0.00169 -0.00904 40 4XX 0.00114 -0.00186 -0.01051 -0.00125 -0.00207 41 4YY -0.00083 0.00060 0.00177 -0.00001 0.00143 42 4ZZ 0.00139 0.00465 0.00662 0.00177 0.00026 43 4XY -0.00099 -0.00713 -0.00139 -0.00408 0.00666 44 4XZ -0.00104 -0.00106 0.00003 -0.00121 -0.00357 45 4YZ -0.00077 -0.00165 0.00161 0.00003 0.00633 46 4 H 1S 0.00989 0.05252 0.14695 0.03201 -0.00001 47 2S 0.00325 0.03538 0.09051 0.01700 -0.00001 48 5 H 1S 0.00729 0.12868 0.00785 0.01867 -0.05124 49 2S 0.00507 0.08379 0.00860 0.00893 -0.04016 50 6 H 1S 0.00739 0.12869 0.00787 0.01869 0.05132 51 2S 0.00512 0.08381 0.00861 0.00894 0.04022 52 7 H 1S 0.00258 0.07567 -0.15167 -0.00266 -0.00005 53 2S 0.00192 0.05464 -0.09211 0.00216 -0.00003 54 8 O 1S -0.00714 -0.03099 -0.01200 -0.01354 0.00505 55 2S 0.01758 0.07135 0.02254 0.03028 -0.01040 56 2PX 0.00044 0.02480 -0.07668 -0.00503 0.09819 57 2PY -0.02711 -0.20565 -0.02759 -0.06727 0.01471 58 2PZ 0.01265 -0.03924 0.21117 0.02049 0.04807 59 3S 0.01959 0.10267 0.05784 0.05109 -0.02818 60 3PX 0.00315 0.02184 -0.04786 0.00030 0.05227 61 3PY -0.01602 -0.12147 -0.01157 -0.03849 0.00479 62 3PZ 0.00768 -0.01901 0.11918 0.01131 0.02388 63 4XX 0.00185 0.00788 0.00095 0.00238 0.00099 64 4YY -0.00183 -0.01783 -0.00218 -0.00564 0.00138 65 4ZZ 0.00042 0.00773 -0.00409 0.00093 0.00028 66 4XY 0.00171 0.00926 -0.00575 0.00109 0.00433 67 4XZ 0.00006 0.00312 0.00349 0.00141 -0.00055 68 4YZ 0.00200 0.00441 0.01510 0.00350 0.00187 69 9 O 1S -0.00715 -0.03099 -0.01199 -0.01354 -0.00507 70 2S 0.01762 0.07134 0.02251 0.03028 0.01045 71 2PX 0.00059 0.02468 -0.07663 -0.00509 -0.09810 72 2PY 0.02706 0.20559 0.02751 0.06723 0.01476 73 2PZ 0.01277 -0.03922 0.21105 0.02045 -0.04797 74 3S 0.01963 0.10267 0.05778 0.05109 0.02826 75 3PX 0.00322 0.02178 -0.04782 0.00027 -0.05223 76 3PY 0.01599 0.12143 0.01153 0.03847 0.00482 77 3PZ 0.00774 -0.01900 0.11911 0.01128 -0.02383 78 4XX 0.00184 0.00787 0.00095 0.00238 -0.00100 79 4YY -0.00183 -0.01783 -0.00217 -0.00563 -0.00138 80 4ZZ 0.00041 0.00773 -0.00410 0.00093 -0.00028 81 4XY -0.00172 -0.00926 0.00574 -0.00109 0.00433 82 4XZ 0.00005 0.00312 0.00349 0.00141 0.00055 83 4YZ -0.00200 -0.00441 -0.01509 -0.00350 0.00187 84 10 C 1S 0.05845 -0.01089 0.00235 0.00660 -0.06596 85 2S -0.11865 0.02265 -0.00934 -0.01362 0.13624 86 2PX -0.03658 0.02235 0.04201 -0.07600 0.03237 87 2PY 0.13440 -0.00832 0.00192 -0.11881 0.07722 88 2PZ -0.11861 0.05575 0.02885 -0.16566 0.08022 89 3S -0.10307 0.02503 0.00651 -0.02697 0.13748 90 3PX -0.01228 0.00563 0.02136 -0.02400 0.01680 91 3PY 0.03057 -0.00053 -0.00086 -0.03598 0.02319 92 3PZ -0.03833 0.01640 0.00093 -0.05351 0.04404 93 4XX 0.00366 -0.00084 0.00057 -0.00135 -0.00217 94 4YY -0.00402 0.00138 -0.00071 -0.00242 -0.00884 95 4ZZ 0.00655 -0.00074 0.00002 -0.00106 0.00152 96 4XY -0.00205 0.00071 -0.00017 -0.00033 0.00427 97 4XZ -0.00165 0.00084 -0.00177 -0.00235 0.00539 98 4YZ -0.00623 0.00036 0.00056 0.00215 0.01050 99 11 C 1S 0.05846 -0.01091 0.00233 0.00660 0.06596 100 2S -0.11867 0.02269 -0.00928 -0.01361 -0.13624 101 2PX -0.03663 0.02236 0.04201 -0.07597 -0.03234 102 2PY -0.13438 0.00829 -0.00197 0.11884 0.07721 103 2PZ -0.11861 0.05576 0.02887 -0.16567 -0.08020 104 3S -0.10307 0.02505 0.00655 -0.02695 -0.13747 105 3PX -0.01229 0.00563 0.02137 -0.02399 -0.01680 106 3PY -0.03056 0.00051 0.00083 0.03599 0.02319 107 3PZ -0.03834 0.01642 0.00095 -0.05352 -0.04403 108 4XX 0.00366 -0.00084 0.00057 -0.00134 0.00218 109 4YY -0.00402 0.00138 -0.00071 -0.00242 0.00884 110 4ZZ 0.00655 -0.00074 0.00002 -0.00106 -0.00152 111 4XY 0.00205 -0.00071 0.00017 0.00033 0.00428 112 4XZ -0.00165 0.00084 -0.00177 -0.00235 -0.00539 113 4YZ 0.00623 -0.00037 -0.00056 -0.00215 0.01050 114 12 C 1S -0.10190 0.01259 0.00928 0.00854 -0.05985 115 2S 0.20613 -0.02572 -0.01814 -0.01988 0.12489 116 2PX 0.00489 0.01667 0.03679 -0.02438 0.01421 117 2PY -0.07417 -0.02933 -0.01543 0.20213 -0.11462 118 2PZ -0.00524 -0.01581 -0.02810 0.00684 -0.07698 119 3S 0.19022 -0.02821 -0.02649 -0.02167 0.13286 120 3PX 0.00390 0.01202 0.01483 -0.00522 0.00405 121 3PY -0.03168 -0.01516 -0.01014 0.08184 -0.04980 122 3PZ -0.01129 -0.00517 -0.00889 -0.00107 -0.04248 123 4XX -0.00824 0.00105 0.00208 0.00014 -0.00657 124 4YY 0.00398 -0.00035 0.00028 -0.00246 0.01070 125 4ZZ -0.00814 0.00227 0.00144 -0.00172 -0.01136 126 4XY -0.00177 0.00014 0.00179 -0.00068 -0.00208 127 4XZ -0.00022 -0.00117 -0.00056 -0.00175 -0.00372 128 4YZ -0.00058 -0.00018 -0.00157 0.00196 -0.00131 129 13 C 1S 0.04070 -0.00055 -0.00048 0.00253 0.04567 130 2S -0.08231 0.00017 0.00107 -0.00467 -0.09251 131 2PX 0.08040 0.00161 0.02408 0.06517 0.09587 132 2PY -0.07816 -0.00868 -0.00010 0.09210 0.03426 133 2PZ 0.07205 -0.04597 -0.05563 0.09588 0.05656 134 3S -0.08200 0.00458 0.00443 -0.01096 -0.12495 135 3PX 0.02709 0.00453 0.01234 0.02440 0.04121 136 3PY -0.02369 -0.00287 -0.00033 0.03840 0.01620 137 3PZ 0.02414 -0.01340 -0.02145 0.03972 0.02437 138 4XX 0.00245 -0.00037 -0.00036 -0.00149 -0.00162 139 4YY -0.00226 -0.00009 0.00018 -0.00060 0.00757 140 4ZZ 0.00248 0.00067 0.00084 -0.00205 -0.00237 141 4XY -0.00348 -0.00053 -0.00023 0.00268 -0.00843 142 4XZ 0.00679 -0.00193 -0.00111 0.00538 0.00581 143 4YZ -0.00370 0.00018 0.00057 0.00210 -0.00562 144 14 C 1S 0.04070 -0.00054 -0.00047 0.00253 -0.04567 145 2S -0.08231 0.00014 0.00105 -0.00467 0.09251 146 2PX 0.08043 0.00162 0.02409 0.06514 -0.09595 147 2PY 0.07813 0.00868 0.00009 -0.09214 0.03432 148 2PZ 0.07205 -0.04596 -0.05563 0.09586 -0.05648 149 3S -0.08200 0.00456 0.00442 -0.01096 0.12495 150 3PX 0.02709 0.00454 0.01235 0.02438 -0.04124 151 3PY 0.02369 0.00287 0.00033 -0.03840 0.01622 152 3PZ 0.02414 -0.01339 -0.02145 0.03972 -0.02433 153 4XX 0.00245 -0.00037 -0.00036 -0.00148 0.00161 154 4YY -0.00227 -0.00009 0.00018 -0.00060 -0.00757 155 4ZZ 0.00247 0.00067 0.00084 -0.00205 0.00237 156 4XY 0.00348 0.00053 0.00023 -0.00268 -0.00844 157 4XZ 0.00679 -0.00193 -0.00111 0.00537 -0.00582 158 4YZ 0.00369 -0.00018 -0.00057 -0.00210 -0.00562 159 15 C 1S -0.10191 0.01258 0.00926 0.00854 0.05985 160 2S 0.20614 -0.02570 -0.01811 -0.01990 -0.12489 161 2PX 0.00490 0.01669 0.03681 -0.02444 -0.01426 162 2PY 0.07417 0.02936 0.01544 -0.20211 -0.11458 163 2PZ -0.00522 -0.01585 -0.02814 0.00683 0.07700 164 3S 0.19024 -0.02821 -0.02649 -0.02167 -0.13288 165 3PX 0.00391 0.01204 0.01483 -0.00524 -0.00407 166 3PY 0.03168 0.01518 0.01015 -0.08185 -0.04978 167 3PZ -0.01128 -0.00518 -0.00891 -0.00107 0.04249 168 4XX -0.00824 0.00105 0.00208 0.00014 0.00658 169 4YY 0.00398 -0.00035 0.00028 -0.00246 -0.01070 170 4ZZ -0.00814 0.00227 0.00144 -0.00172 0.01136 171 4XY 0.00177 -0.00014 -0.00179 0.00068 -0.00208 172 4XZ -0.00022 -0.00117 -0.00056 -0.00175 0.00372 173 4YZ 0.00058 0.00018 0.00157 -0.00196 -0.00131 174 16 H 1S -0.06479 0.03299 0.01759 -0.11823 0.12808 175 2S -0.02650 0.02055 0.01787 -0.07922 0.07733 176 17 H 1S -0.06480 0.03302 0.01763 -0.11823 -0.12806 177 2S -0.02651 0.02055 0.01789 -0.07923 -0.07732 178 18 H 1S 0.11594 0.00612 0.00311 -0.11394 0.12718 179 2S 0.05033 0.00712 0.00337 -0.06907 0.07883 180 19 H 1S -0.04273 0.02717 0.03110 -0.06037 -0.06687 181 2S -0.02045 0.02295 0.02215 -0.03979 -0.03628 182 20 H 1S -0.04273 0.02716 0.03109 -0.06038 0.06685 183 2S -0.02046 0.02294 0.02214 -0.03980 0.03627 184 21 H 1S 0.11594 0.00615 0.00313 -0.11393 -0.12716 185 2S 0.05033 0.00714 0.00338 -0.06906 -0.07881 186 22 H 1S -0.04628 -0.00437 -0.01778 -0.03887 0.08957 187 2S -0.02120 -0.00131 -0.01085 -0.02752 0.05312 188 23 H 1S -0.04629 -0.00434 -0.01776 -0.03889 -0.08952 189 2S -0.02120 -0.00130 -0.01084 -0.02752 -0.05309 26 27 28 29 30 O O O O O Eigenvalues -- -0.45310 -0.45144 -0.43987 -0.40848 -0.39752 1 1 C 1S 0.01426 0.00005 -0.02213 0.00482 -0.00001 2 2S -0.02960 -0.00010 0.04354 -0.01007 0.00002 3 2PX -0.14659 -0.00051 0.26762 -0.01851 -0.00003 4 2PY -0.00096 0.19254 -0.00017 0.00004 -0.03017 5 2PZ -0.16280 -0.00071 0.02317 -0.04744 0.00001 6 3S -0.03610 -0.00011 0.06234 -0.01054 0.00002 7 3PX -0.05680 -0.00020 0.09986 -0.00632 -0.00001 8 3PY -0.00041 0.08481 -0.00009 0.00002 -0.00597 9 3PZ -0.06677 -0.00030 0.00881 -0.01646 0.00001 10 4XX -0.00217 0.00000 0.01174 -0.00167 0.00000 11 4YY 0.01760 0.00006 -0.02778 0.00656 -0.00001 12 4ZZ -0.01539 -0.00006 0.01588 -0.00455 0.00000 13 4XY 0.00004 -0.00856 0.00000 0.00000 0.00155 14 4XZ 0.00032 0.00000 -0.00580 -0.00232 0.00000 15 4YZ 0.00003 -0.00422 0.00000 0.00000 0.00340 16 2 C 1S 0.01995 -0.03897 -0.00117 0.00035 0.01173 17 2S -0.04529 0.07649 0.00587 -0.00407 -0.01813 18 2PX -0.06070 -0.11959 0.07464 -0.03513 -0.00403 19 2PY -0.00067 0.06450 0.00050 -0.01629 -0.00904 20 2PZ -0.04947 -0.19281 0.20322 -0.02440 0.02231 21 3S -0.05390 0.13074 0.00412 0.00476 -0.08514 22 3PX -0.02721 -0.03253 0.01629 -0.01111 -0.00797 23 3PY -0.00924 -0.00145 0.00218 -0.00686 0.02886 24 3PZ -0.01686 -0.05478 0.07791 -0.00587 0.00032 25 4XX 0.00567 -0.00747 0.00366 -0.00230 -0.00062 26 4YY -0.00143 0.00155 -0.00209 0.00056 0.00203 27 4ZZ 0.00053 0.00160 -0.00342 0.00105 0.00098 28 4XY -0.00284 -0.01269 0.00595 0.00017 -0.00031 29 4XZ -0.00214 -0.00509 0.00268 -0.00240 -0.00030 30 4YZ -0.00237 -0.02117 0.00410 -0.00023 0.00355 31 3 C 1S 0.01954 0.03918 -0.00121 0.00036 -0.01173 32 2S -0.04448 -0.07696 0.00594 -0.00409 0.01813 33 2PX -0.06188 0.11917 0.07447 -0.03507 0.00407 34 2PY 0.00000 0.06442 -0.00061 0.01631 -0.00913 35 2PZ -0.05142 0.19252 0.20286 -0.02433 -0.02229 36 3S -0.05249 -0.13129 0.00427 0.00473 0.08512 37 3PX -0.02752 0.03231 0.01625 -0.01110 0.00798 38 3PY 0.00928 -0.00139 -0.00219 0.00684 0.02884 39 3PZ -0.01739 0.05468 0.07781 -0.00587 -0.00031 40 4XX 0.00559 0.00754 0.00365 -0.00229 0.00063 41 4YY -0.00142 -0.00157 -0.00209 0.00056 -0.00203 42 4ZZ 0.00054 -0.00159 -0.00341 0.00104 -0.00098 43 4XY 0.00297 -0.01267 -0.00594 -0.00017 -0.00030 44 4XZ -0.00218 0.00507 0.00267 -0.00240 0.00031 45 4YZ 0.00258 -0.02116 -0.00406 0.00022 0.00355 46 4 H 1S -0.12955 -0.00053 0.08171 -0.03914 0.00002 47 2S -0.09071 -0.00037 0.05721 -0.03255 0.00001 48 5 H 1S 0.01675 0.17744 -0.09713 0.00890 -0.02032 49 2S 0.02756 0.13980 -0.07215 0.00584 -0.01265 50 6 H 1S 0.01857 -0.17738 -0.09683 0.00884 0.02034 51 2S 0.02900 -0.13961 -0.07190 0.00577 0.01267 52 7 H 1S -0.03437 -0.00007 0.14786 0.00073 -0.00001 53 2S -0.02405 -0.00005 0.10852 0.00333 -0.00001 54 8 O 1S -0.01020 -0.01720 0.01854 -0.00592 0.00590 55 2S 0.02362 0.03789 -0.04258 0.01227 -0.00927 56 2PX 0.13038 -0.22418 -0.19720 0.04910 0.02976 57 2PY 0.05509 -0.03559 -0.03806 -0.01566 0.03588 58 2PZ 0.02785 -0.06193 -0.09760 0.02818 -0.03718 59 3S 0.04535 0.08352 -0.07709 0.02613 -0.03742 60 3PX 0.06918 -0.11841 -0.10815 0.02767 0.02346 61 3PY 0.02785 -0.01180 -0.01580 -0.01340 0.01959 62 3PZ 0.00922 -0.02665 -0.05162 0.01715 -0.02469 63 4XX -0.00430 -0.00125 0.00751 -0.00015 0.00020 64 4YY 0.00405 -0.00195 -0.00336 -0.00144 0.00256 65 4ZZ -0.00296 -0.00341 0.00023 -0.00108 0.00230 66 4XY 0.00544 -0.00934 -0.00786 0.00224 0.00096 67 4XZ -0.00455 0.00005 0.00244 -0.00178 0.00047 68 4YZ -0.00086 -0.00242 -0.00408 0.00080 -0.00167 69 9 O 1S -0.01038 0.01712 0.01852 -0.00592 -0.00588 70 2S 0.02402 -0.03770 -0.04253 0.01226 0.00922 71 2PX 0.12814 0.22517 -0.19766 0.04918 -0.02983 72 2PY -0.05468 -0.03604 0.03809 0.01566 0.03576 73 2PZ 0.02726 0.06201 -0.09767 0.02826 0.03716 74 3S 0.04625 -0.08314 -0.07698 0.02611 0.03731 75 3PX 0.06799 0.11895 -0.10840 0.02770 -0.02350 76 3PY -0.02771 -0.01203 0.01581 0.01341 0.01952 77 3PZ 0.00897 0.02664 -0.05165 0.01720 0.02468 78 4XX -0.00431 0.00122 0.00751 -0.00015 -0.00020 79 4YY 0.00402 0.00199 -0.00336 -0.00144 -0.00255 80 4ZZ -0.00299 0.00338 0.00022 -0.00108 -0.00230 81 4XY -0.00535 -0.00938 0.00788 -0.00225 0.00096 82 4XZ -0.00455 -0.00009 0.00245 -0.00178 -0.00047 83 4YZ 0.00088 -0.00240 0.00408 -0.00081 -0.00167 84 10 C 1S -0.00250 -0.02761 0.00239 -0.00474 0.00868 85 2S 0.00803 0.05884 -0.00484 0.00977 -0.02299 86 2PX 0.02539 0.02556 0.03923 -0.00423 0.08805 87 2PY -0.06143 0.03331 -0.00969 0.19370 0.01382 88 2PZ 0.00814 0.04842 -0.01800 -0.17663 0.17993 89 3S 0.00171 0.06825 -0.00680 0.01265 -0.02900 90 3PX 0.01167 0.00271 0.02087 0.00361 0.02637 91 3PY -0.01749 0.01942 -0.00212 0.07022 0.03521 92 3PZ 0.00435 0.01268 -0.00706 -0.06669 0.03027 93 4XX -0.00168 -0.00126 -0.00048 -0.00201 0.00013 94 4YY 0.00109 -0.00304 -0.00031 -0.00312 0.00826 95 4ZZ 0.00046 0.00162 0.00092 0.00348 -0.00319 96 4XY -0.00029 0.00282 -0.00068 -0.00043 0.00635 97 4XZ -0.00143 0.00226 -0.00273 -0.00258 -0.00098 98 4YZ 0.00129 0.00534 0.00071 -0.00129 0.01036 99 11 C 1S -0.00277 0.02758 0.00238 -0.00473 -0.00868 100 2S 0.00861 -0.05875 -0.00482 0.00975 0.02298 101 2PX 0.02567 -0.02524 0.03924 -0.00437 -0.08804 102 2PY 0.06109 0.03404 0.00966 -0.19368 0.01386 103 2PZ 0.00860 -0.04832 -0.01796 -0.17673 -0.17983 104 3S 0.00236 -0.06822 -0.00678 0.01260 0.02899 105 3PX 0.01170 -0.00256 0.02086 0.00357 -0.02637 106 3PY 0.01728 0.01963 0.00208 -0.07021 0.03523 107 3PZ 0.00447 -0.01263 -0.00707 -0.06671 -0.03023 108 4XX -0.00169 0.00124 -0.00048 -0.00201 -0.00012 109 4YY 0.00106 0.00305 -0.00030 -0.00312 -0.00826 110 4ZZ 0.00047 -0.00162 0.00092 0.00348 0.00319 111 4XY 0.00027 0.00283 0.00067 0.00044 0.00635 112 4XZ -0.00141 -0.00228 -0.00273 -0.00258 0.00099 113 4YZ -0.00134 0.00533 -0.00071 0.00130 0.01036 114 12 C 1S -0.00324 -0.02707 0.00008 0.00107 -0.02666 115 2S 0.00546 0.05467 -0.00164 -0.00167 0.06291 116 2PX 0.02772 -0.02366 0.05384 0.14841 -0.07351 117 2PY 0.02390 -0.03885 0.01058 0.03115 0.26788 118 2PZ -0.07839 -0.01366 -0.02386 0.23031 0.06599 119 3S 0.01434 0.07832 0.00698 -0.01371 0.08741 120 3PX 0.01393 -0.00664 0.02308 0.05357 -0.02930 121 3PY 0.01525 -0.00831 0.01333 0.00547 0.07495 122 3PZ -0.03219 0.00683 -0.01206 0.07459 0.03257 123 4XX -0.00548 -0.00127 -0.00108 -0.00396 0.00213 124 4YY 0.00118 0.00414 0.00074 -0.00235 -0.01220 125 4ZZ 0.00336 -0.00631 0.00122 0.00491 0.00201 126 4XY 0.00147 -0.00120 0.00204 0.00381 -0.00061 127 4XZ 0.00088 0.00060 0.00109 -0.00210 0.00072 128 4YZ -0.00202 0.00007 -0.00107 0.00380 0.00285 129 13 C 1S 0.00075 0.00722 -0.00407 0.00367 -0.00875 130 2S -0.00127 -0.01264 0.00952 -0.00881 0.01490 131 2PX 0.20965 0.00768 0.09204 -0.11208 0.02586 132 2PY -0.00037 0.00189 0.02190 0.13299 0.01532 133 2PZ -0.13941 0.05193 -0.10841 -0.16389 0.14481 134 3S -0.00468 -0.02629 0.00947 -0.02053 0.06319 135 3PX 0.09159 -0.00667 0.03537 -0.04793 0.00822 136 3PY 0.00059 -0.00938 0.00668 0.06658 0.03970 137 3PZ -0.06155 0.01853 -0.05198 -0.07194 0.06740 138 4XX -0.00866 0.00041 -0.00514 -0.00223 0.00290 139 4YY -0.00005 0.00202 0.00105 0.00154 -0.00510 140 4ZZ 0.00720 -0.00095 0.00403 0.00299 0.00019 141 4XY -0.00157 -0.00106 -0.00050 0.00199 0.00143 142 4XZ 0.00238 0.00246 0.00065 -0.00408 0.00623 143 4YZ 0.00203 -0.00436 0.00163 0.00189 -0.00696 144 14 C 1S 0.00082 -0.00722 -0.00409 0.00367 0.00875 145 2S -0.00138 0.01264 0.00956 -0.00882 -0.01489 146 2PX 0.20969 -0.00535 0.09196 -0.11209 -0.02580 147 2PY 0.00033 0.00189 -0.02188 -0.13293 0.01531 148 2PZ -0.13890 -0.05346 -0.10839 -0.16396 -0.14473 149 3S -0.00491 0.02625 0.00951 -0.02054 -0.06316 150 3PX 0.09151 0.00768 0.03532 -0.04794 -0.00819 151 3PY -0.00050 -0.00938 -0.00665 -0.06655 0.03969 152 3PZ -0.06136 -0.01921 -0.05197 -0.07197 -0.06736 153 4XX -0.00866 -0.00051 -0.00514 -0.00223 -0.00291 154 4YY -0.00003 -0.00202 0.00104 0.00154 0.00511 155 4ZZ 0.00719 0.00103 0.00403 0.00299 -0.00020 156 4XY 0.00158 -0.00104 0.00049 -0.00198 0.00143 157 4XZ 0.00241 -0.00243 0.00065 -0.00408 -0.00623 158 4YZ -0.00199 -0.00438 -0.00163 -0.00189 -0.00696 159 15 C 1S -0.00351 0.02703 0.00007 0.00109 0.02666 160 2S 0.00601 -0.05461 -0.00164 -0.00169 -0.06290 161 2PX 0.02742 0.02395 0.05381 0.14843 0.07355 162 2PY -0.02355 -0.03912 -0.01064 -0.03115 0.26784 163 2PZ -0.07854 0.01274 -0.02385 0.23025 -0.06608 164 3S 0.01512 -0.07816 0.00702 -0.01376 -0.08739 165 3PX 0.01384 0.00679 0.02308 0.05359 0.02932 166 3PY -0.01517 -0.00848 -0.01337 -0.00547 0.07494 167 3PZ -0.03212 -0.00721 -0.01204 0.07456 -0.03260 168 4XX -0.00549 0.00120 -0.00108 -0.00397 -0.00213 169 4YY 0.00121 -0.00412 0.00074 -0.00235 0.01220 170 4ZZ 0.00330 0.00635 0.00121 0.00492 -0.00201 171 4XY -0.00145 -0.00121 -0.00204 -0.00381 -0.00061 172 4XZ 0.00089 -0.00059 0.00109 -0.00210 -0.00072 173 4YZ 0.00202 0.00010 0.00107 -0.00380 0.00285 174 16 H 1S -0.00488 0.06593 -0.00444 -0.02096 0.10619 175 2S -0.00688 0.04506 -0.00463 -0.02015 0.10362 176 17 H 1S -0.00424 -0.06598 -0.00440 -0.02104 -0.10615 177 2S -0.00645 -0.04514 -0.00460 -0.02023 -0.10359 178 18 H 1S -0.00549 0.04740 -0.00168 -0.01723 -0.14878 179 2S -0.00413 0.03226 0.00270 -0.01649 -0.15130 180 19 H 1S 0.09822 -0.04008 0.06518 0.05049 -0.07715 181 2S 0.07780 -0.03752 0.04260 0.04868 -0.06554 182 20 H 1S 0.09780 0.04117 0.06516 0.05054 0.07712 183 2S 0.07740 0.03837 0.04257 0.04872 0.06552 184 21 H 1S -0.00504 -0.04746 -0.00171 -0.01722 0.14877 185 2S -0.00384 -0.03230 0.00268 -0.01646 0.15129 186 22 H 1S -0.13165 0.00262 -0.06576 0.00961 -0.01171 187 2S -0.09847 0.00476 -0.05394 0.01196 -0.00674 188 23 H 1S -0.13162 -0.00409 -0.06580 0.00966 0.01166 189 2S -0.09842 -0.00587 -0.05396 0.01200 0.00669 31 32 33 34 35 O O O O O Eigenvalues -- -0.38849 -0.37954 -0.36267 -0.35121 -0.34583 1 1 C 1S -0.01613 -0.02994 -0.00001 0.00002 0.02288 2 2S 0.04098 0.07404 0.00003 -0.00004 -0.05581 3 2PX -0.07073 -0.12802 -0.00006 0.00007 0.03499 4 2PY -0.00002 -0.00004 -0.07700 -0.13512 -0.00002 5 2PZ 0.05922 0.10320 -0.00002 0.00009 0.20388 6 3S 0.04031 0.07739 0.00002 -0.00006 -0.07806 7 3PX -0.02311 -0.05228 -0.00003 0.00004 0.03713 8 3PY 0.00000 0.00000 -0.00727 0.00273 -0.00004 9 3PZ 0.02009 0.02752 0.00001 0.00004 0.05912 10 4XX 0.00215 0.00363 0.00000 -0.00001 -0.01382 11 4YY -0.00708 -0.01380 -0.00001 0.00000 0.00257 12 4ZZ 0.00454 0.00872 0.00000 0.00001 0.01489 13 4XY 0.00000 0.00000 0.00316 0.01643 -0.00001 14 4XZ 0.00716 0.01399 0.00000 0.00001 0.01267 15 4YZ 0.00000 0.00000 0.01703 0.01361 0.00001 16 2 C 1S 0.00536 0.01143 0.01222 0.01542 -0.00447 17 2S -0.01192 -0.02439 -0.02565 -0.03484 0.01596 18 2PX 0.06331 0.11944 -0.09579 -0.08547 0.14536 19 2PY 0.11746 0.23038 -0.00440 0.02339 -0.18102 20 2PZ -0.02591 -0.04972 0.04165 -0.07333 -0.07952 21 3S -0.02489 -0.04560 -0.05271 -0.07162 0.00430 22 3PX 0.03420 0.05474 -0.06075 -0.00087 0.08090 23 3PY 0.02760 0.05933 0.01997 0.06541 -0.05895 24 3PZ -0.00512 -0.02497 0.02724 -0.00320 -0.06470 25 4XX 0.00331 0.00954 -0.00702 -0.01075 0.00084 26 4YY -0.00439 -0.00880 0.00347 0.01021 0.00548 27 4ZZ 0.00385 0.00627 0.00550 0.00159 -0.01066 28 4XY -0.00345 -0.00531 -0.00403 0.00058 0.00013 29 4XZ 0.00492 0.00891 -0.00344 -0.00607 -0.00358 30 4YZ -0.00192 -0.00362 0.00541 -0.00104 0.00793 31 3 C 1S 0.00536 0.01143 -0.01222 -0.01543 -0.00447 32 2S -0.01190 -0.02438 0.02565 0.03487 0.01596 33 2PX 0.06328 0.11942 0.09568 0.08553 0.14536 34 2PY -0.11745 -0.23035 -0.00463 0.02362 0.18102 35 2PZ -0.02594 -0.04974 -0.04162 0.07328 -0.07964 36 3S -0.02485 -0.04560 0.05271 0.07165 0.00432 37 3PX 0.03418 0.05472 0.06068 0.00089 0.08096 38 3PY -0.02758 -0.05928 0.01991 0.06548 0.05891 39 3PZ -0.00514 -0.02497 -0.02721 0.00317 -0.06473 40 4XX 0.00331 0.00954 0.00702 0.01075 0.00084 41 4YY -0.00439 -0.00880 -0.00348 -0.01020 0.00549 42 4ZZ 0.00385 0.00627 -0.00548 -0.00160 -0.01067 43 4XY 0.00345 0.00532 -0.00403 0.00057 -0.00014 44 4XZ 0.00492 0.00892 0.00344 0.00606 -0.00359 45 4YZ 0.00192 0.00362 0.00542 -0.00105 -0.00792 46 4 H 1S 0.04904 0.09029 0.00000 0.00006 0.12355 47 2S 0.03187 0.07214 -0.00001 0.00007 0.13817 48 5 H 1S 0.04811 0.08528 -0.01210 0.03987 -0.06526 49 2S 0.05600 0.08494 -0.00480 0.03835 -0.07197 50 6 H 1S 0.04812 0.08528 0.01217 -0.03995 -0.06524 51 2S 0.05602 0.08496 0.00487 -0.03844 -0.07195 52 7 H 1S -0.03785 -0.06854 -0.00001 -0.00002 -0.09775 53 2S -0.04377 -0.07975 -0.00001 -0.00002 -0.09746 54 8 O 1S 0.02075 0.03797 0.01954 0.03007 -0.01777 55 2S -0.04039 -0.07510 -0.03664 -0.06083 0.03512 56 2PX -0.05053 -0.09529 0.08886 -0.02276 0.07158 57 2PY 0.10237 0.19218 0.14266 0.33794 -0.12052 58 2PZ -0.04938 -0.11001 -0.22305 -0.13250 -0.10210 59 3S -0.10040 -0.17943 -0.09440 -0.10695 0.08853 60 3PX -0.03135 -0.06232 0.06566 -0.01545 0.05544 61 3PY 0.06392 0.12125 0.09042 0.22452 -0.07450 62 3PZ -0.02978 -0.06850 -0.14863 -0.09400 -0.06647 63 4XX -0.00133 -0.00311 -0.00290 -0.00206 -0.00657 64 4YY 0.00802 0.01402 0.00757 0.01587 -0.00858 65 4ZZ 0.00361 0.00684 0.00645 0.00015 0.00655 66 4XY -0.00077 -0.00114 0.00274 -0.00341 -0.00056 67 4XZ 0.00198 0.00373 0.00015 0.00069 0.00437 68 4YZ -0.00086 -0.00260 -0.01083 -0.01030 -0.00482 69 9 O 1S 0.02075 0.03797 -0.01952 -0.03011 -0.01776 70 2S -0.04038 -0.07509 0.03660 0.06091 0.03510 71 2PX -0.05053 -0.09530 -0.08890 0.02281 0.07127 72 2PY -0.10229 -0.19201 0.14247 0.33815 0.12026 73 2PZ -0.04946 -0.11012 0.22311 0.13255 -0.10181 74 3S -0.10039 -0.17941 0.09429 0.10713 0.08854 75 3PX -0.03134 -0.06232 -0.06570 0.01548 0.05523 76 3PY -0.06387 -0.12114 0.09030 0.22465 0.07432 77 3PZ -0.02983 -0.06856 0.14866 0.09404 -0.06627 78 4XX -0.00132 -0.00310 0.00290 0.00206 -0.00657 79 4YY 0.00802 0.01401 -0.00755 -0.01589 -0.00857 80 4ZZ 0.00361 0.00685 -0.00645 -0.00015 0.00654 81 4XY 0.00077 0.00114 0.00274 -0.00341 0.00058 82 4XZ 0.00199 0.00373 -0.00016 -0.00069 0.00437 83 4YZ 0.00086 0.00260 -0.01083 -0.01030 0.00481 84 10 C 1S -0.01886 0.00414 -0.00775 0.00530 -0.00793 85 2S 0.04385 -0.00813 0.00950 -0.01309 0.01959 86 2PX -0.07045 -0.00819 0.01651 -0.01407 -0.12812 87 2PY -0.18922 0.11954 -0.00629 -0.00272 0.08254 88 2PZ -0.12420 0.03041 -0.05108 0.00115 0.01024 89 3S 0.06862 -0.01614 0.08491 -0.02825 0.00546 90 3PX -0.02687 -0.01340 0.00887 0.00309 -0.07366 91 3PY -0.05031 0.03673 -0.02490 -0.00254 0.02835 92 3PZ -0.04608 0.01362 -0.05041 0.00497 0.01499 93 4XX -0.00332 0.00156 -0.00136 0.00070 0.00004 94 4YY 0.00574 -0.00242 -0.00511 0.00114 -0.00060 95 4ZZ -0.00860 0.00451 0.00298 -0.00221 -0.00022 96 4XY -0.00132 0.00129 0.00157 -0.00125 0.00261 97 4XZ -0.00520 0.00401 -0.00151 0.00003 0.00541 98 4YZ -0.00236 0.00049 -0.00159 -0.00081 -0.00109 99 11 C 1S -0.01886 0.00415 0.00776 -0.00530 -0.00792 100 2S 0.04386 -0.00815 -0.00952 0.01310 0.01958 101 2PX -0.07038 -0.00818 -0.01640 0.01401 -0.12818 102 2PY 0.18925 -0.11954 -0.00614 -0.00275 -0.08250 103 2PZ -0.12421 0.03046 0.05109 -0.00117 0.01023 104 3S 0.06860 -0.01618 -0.08494 0.02825 0.00538 105 3PX -0.02684 -0.01340 -0.00881 -0.00312 -0.07368 106 3PY 0.05031 -0.03673 -0.02485 -0.00255 -0.02835 107 3PZ -0.04607 0.01363 0.05040 -0.00497 0.01502 108 4XX -0.00332 0.00156 0.00136 -0.00070 0.00004 109 4YY 0.00574 -0.00241 0.00511 -0.00114 -0.00060 110 4ZZ -0.00860 0.00451 -0.00298 0.00221 -0.00022 111 4XY 0.00132 -0.00130 0.00157 -0.00125 -0.00261 112 4XZ -0.00520 0.00401 0.00150 -0.00003 0.00541 113 4YZ 0.00237 -0.00049 -0.00159 -0.00081 0.00109 114 12 C 1S 0.00040 -0.00306 0.00570 -0.00692 -0.00639 115 2S -0.00150 0.00761 -0.01716 0.01695 0.01793 116 2PX 0.01287 -0.01467 -0.06017 0.02586 -0.10670 117 2PY -0.02936 0.03149 -0.12612 0.03698 0.02176 118 2PZ 0.03669 0.02873 0.04275 -0.03894 0.07083 119 3S -0.00557 0.00985 0.02464 0.02032 0.00487 120 3PX -0.01382 -0.00442 -0.05210 0.01216 -0.05846 121 3PY -0.01079 -0.00059 -0.01705 0.00496 0.00420 122 3PZ -0.01705 0.01246 0.03424 -0.03617 0.05151 123 4XX -0.00089 -0.00260 0.00104 -0.00418 -0.00644 124 4YY 0.00270 -0.00227 0.00598 -0.00112 -0.00453 125 4ZZ -0.00052 0.00269 -0.00612 0.00419 0.00654 126 4XY 0.00422 -0.00450 -0.00171 0.00075 -0.00246 127 4XZ -0.00120 -0.00003 -0.00079 0.00185 0.00080 128 4YZ 0.01047 -0.00386 0.00075 -0.00121 0.00122 129 13 C 1S 0.01874 -0.01129 0.00689 -0.00206 -0.00177 130 2S -0.04057 0.02639 -0.00956 0.00663 0.00151 131 2PX -0.08380 0.07664 -0.16749 0.14274 0.08417 132 2PY -0.19835 0.13958 -0.00460 -0.00128 -0.06110 133 2PZ -0.12413 0.02476 0.11395 -0.10261 -0.05858 134 3S -0.07965 0.03243 -0.06563 0.00136 0.01406 135 3PX -0.05121 0.03452 -0.08265 0.05862 0.04104 136 3PY -0.08010 0.06427 -0.02459 0.00643 -0.03078 137 3PZ -0.05448 0.01566 0.03589 -0.05099 -0.02359 138 4XX 0.00294 -0.00629 0.00589 -0.00630 -0.00832 139 4YY -0.00640 0.00441 0.00262 -0.00033 -0.00195 140 4ZZ 0.00881 -0.00108 -0.00717 0.00654 0.00992 141 4XY -0.00007 -0.00016 0.00961 -0.00885 -0.00009 142 4XZ -0.00390 0.00251 -0.00326 0.00187 0.00151 143 4YZ 0.00093 0.00023 -0.00930 0.00752 0.00009 144 14 C 1S 0.01874 -0.01129 -0.00689 0.00206 -0.00178 145 2S -0.04058 0.02639 0.00957 -0.00663 0.00152 146 2PX -0.08378 0.07653 0.16739 -0.14270 0.08444 147 2PY 0.19839 -0.13960 -0.00474 -0.00117 0.06110 148 2PZ -0.12409 0.02488 -0.11389 0.10259 -0.05867 149 3S -0.07963 0.03245 0.06563 -0.00134 0.01411 150 3PX -0.05119 0.03447 0.08260 -0.05858 0.04118 151 3PY 0.08012 -0.06431 -0.02466 0.00648 0.03077 152 3PZ -0.05444 0.01572 -0.03588 0.05098 -0.02359 153 4XX 0.00294 -0.00628 -0.00588 0.00630 -0.00833 154 4YY -0.00640 0.00441 -0.00262 0.00033 -0.00195 155 4ZZ 0.00881 -0.00109 0.00715 -0.00653 0.00993 156 4XY 0.00006 0.00015 0.00961 -0.00885 0.00011 157 4XZ -0.00390 0.00251 0.00326 -0.00188 0.00152 158 4YZ -0.00093 -0.00022 -0.00930 0.00752 -0.00010 159 15 C 1S 0.00040 -0.00307 -0.00570 0.00693 -0.00640 160 2S -0.00151 0.00763 0.01716 -0.01696 0.01795 161 2PX 0.01286 -0.01475 0.06021 -0.02587 -0.10674 162 2PY 0.02939 -0.03156 -0.12612 0.03698 -0.02180 163 2PZ 0.03670 0.02879 -0.04286 0.03898 0.07075 164 3S -0.00561 0.00987 -0.02462 -0.02039 0.00485 165 3PX -0.01383 -0.00447 0.05214 -0.01217 -0.05843 166 3PY 0.01083 0.00058 -0.01708 0.00496 -0.00417 167 3PZ -0.01705 0.01248 -0.03431 0.03622 0.05147 168 4XX -0.00089 -0.00260 -0.00103 0.00417 -0.00645 169 4YY 0.00270 -0.00228 -0.00597 0.00112 -0.00453 170 4ZZ -0.00052 0.00269 0.00612 -0.00419 0.00654 171 4XY -0.00422 0.00450 -0.00171 0.00075 0.00246 172 4XZ -0.00120 -0.00003 0.00079 -0.00185 0.00081 173 4YZ -0.01047 0.00386 0.00076 -0.00121 -0.00122 174 16 H 1S -0.12055 0.04957 -0.01526 -0.01176 0.01044 175 2S -0.11927 0.04881 -0.00096 -0.00445 0.01306 176 17 H 1S -0.12056 0.04961 0.01523 0.01175 0.01042 177 2S -0.11929 0.04885 0.00094 0.00445 0.01303 178 18 H 1S 0.02106 -0.01891 0.07142 -0.01548 -0.02342 179 2S 0.02024 -0.02648 0.07461 -0.03192 -0.02576 180 19 H 1S 0.09373 -0.02346 -0.10150 0.08836 0.06532 181 2S 0.09644 -0.01927 -0.10009 0.08310 0.06315 182 20 H 1S 0.09374 -0.02356 0.10139 -0.08830 0.06541 183 2S 0.09645 -0.01937 0.09998 -0.08305 0.06325 184 21 H 1S 0.02108 -0.01896 -0.07139 0.01547 -0.02345 185 2S 0.02025 -0.02653 -0.07457 0.03193 -0.02581 186 22 H 1S 0.05298 -0.06151 -0.11867 0.10622 -0.05206 187 2S 0.04636 -0.06012 -0.11156 0.10335 -0.05403 188 23 H 1S 0.05299 -0.06159 0.11870 -0.10622 -0.05188 189 2S 0.04637 -0.06019 0.11160 -0.10335 -0.05386 36 37 38 39 40 O O O O O Eigenvalues -- -0.32852 -0.32253 -0.31725 -0.27466 -0.19648 1 1 C 1S 0.00000 0.00000 0.00621 0.00533 -0.00006 2 2S -0.00001 -0.00001 -0.01557 -0.01466 0.00017 3 2PX 0.00008 0.00002 -0.00824 -0.05051 -0.00032 4 2PY -0.10183 -0.01902 -0.00002 -0.00003 0.03311 5 2PZ -0.00003 0.00002 0.06966 0.11481 0.00026 6 3S -0.00001 -0.00001 -0.01865 -0.01752 0.00020 7 3PX 0.00005 0.00002 0.00534 -0.01871 0.00015 8 3PY -0.00618 0.00207 -0.00001 0.00000 0.04261 9 3PZ -0.00001 0.00000 0.01477 0.00287 -0.00011 10 4XX 0.00001 0.00000 -0.00655 -0.01595 -0.00008 11 4YY 0.00000 0.00000 0.00246 0.00581 0.00003 12 4ZZ 0.00000 0.00000 0.00533 0.01160 0.00003 13 4XY 0.01950 0.00616 0.00000 0.00000 0.00524 14 4XZ 0.00000 0.00000 0.00635 0.01626 0.00007 15 4YZ -0.01355 -0.00622 -0.00001 0.00000 -0.00904 16 2 C 1S 0.02811 0.00906 0.00007 0.00739 -0.00328 17 2S -0.06340 -0.02171 0.00181 -0.02134 0.00215 18 2PX 0.06185 0.02459 0.05211 0.06479 -0.06684 19 2PY -0.01678 -0.00571 -0.06288 -0.02472 -0.00203 20 2PZ -0.04908 -0.01975 -0.03173 -0.02877 0.08679 21 3S -0.09261 -0.02109 0.00410 0.00219 0.02166 22 3PX 0.07207 0.04382 0.03758 0.05215 -0.05183 23 3PY 0.01192 -0.00506 -0.01515 -0.00544 0.04401 24 3PZ -0.01566 0.01211 -0.02394 -0.01899 0.05188 25 4XX 0.00886 0.00254 0.00148 0.01078 0.00792 26 4YY 0.00599 0.00209 0.00266 -0.00081 -0.00127 27 4ZZ -0.01154 -0.00353 -0.00436 -0.00764 -0.00491 28 4XY 0.01009 0.00335 -0.00113 0.00056 -0.00404 29 4XZ -0.00530 -0.00188 -0.00246 -0.00767 -0.00825 30 4YZ 0.00130 0.00022 0.00304 0.00174 0.00638 31 3 C 1S -0.02811 -0.00907 0.00004 0.00737 0.00314 32 2S 0.06342 0.02171 0.00186 -0.02131 -0.00185 33 2PX -0.06184 -0.02453 0.05204 0.06476 0.06500 34 2PY -0.01673 -0.00564 0.06288 0.02472 -0.00258 35 2PZ 0.04912 0.01970 -0.03172 -0.02879 -0.08508 36 3S 0.09260 0.02109 0.00421 0.00229 -0.02081 37 3PX -0.07207 -0.04378 0.03752 0.05210 0.05045 38 3PY 0.01193 -0.00504 0.01517 0.00543 0.04344 39 3PZ 0.01566 -0.01214 -0.02393 -0.01898 -0.05078 40 4XX -0.00887 -0.00254 0.00148 0.01077 -0.00781 41 4YY -0.00599 -0.00209 0.00265 -0.00081 0.00127 42 4ZZ 0.01154 0.00353 -0.00436 -0.00764 0.00479 43 4XY 0.01009 0.00335 0.00113 -0.00055 -0.00415 44 4XZ 0.00530 0.00187 -0.00245 -0.00767 0.00824 45 4YZ 0.00130 0.00022 -0.00304 -0.00173 0.00647 46 4 H 1S -0.00001 0.00001 0.04456 0.09022 0.00032 47 2S -0.00002 0.00001 0.05243 0.13792 0.00039 48 5 H 1S -0.03697 -0.00886 -0.02570 -0.03207 -0.05708 49 2S -0.01608 0.01069 -0.03068 -0.04243 -0.09894 50 6 H 1S 0.03695 0.00885 -0.02566 -0.03204 0.05682 51 2S 0.01605 -0.01070 -0.03064 -0.04241 0.09834 52 7 H 1S 0.00006 0.00000 -0.04783 -0.11325 -0.00048 53 2S 0.00005 -0.00001 -0.05324 -0.13719 -0.00093 54 8 O 1S 0.01644 0.00224 -0.00292 0.00339 -0.00910 55 2S -0.03497 -0.00668 0.00601 -0.00397 0.02168 56 2PX -0.15373 -0.06787 0.05097 0.14014 -0.09483 57 2PY 0.22667 0.06366 -0.03332 -0.02704 0.02450 58 2PZ 0.26630 0.10456 -0.05277 -0.18913 0.11115 59 3S -0.05337 0.00886 0.01072 -0.03362 0.05311 60 3PX -0.11558 -0.05262 0.03704 0.10656 -0.06862 61 3PY 0.15527 0.04710 -0.02441 -0.03018 0.02290 62 3PZ 0.18586 0.07140 -0.03387 -0.12839 0.08935 63 4XX 0.00406 0.00093 -0.00258 -0.00356 -0.00379 64 4YY 0.01145 0.00266 -0.00178 -0.00220 0.00204 65 4ZZ -0.00766 -0.00326 0.00291 0.00934 0.00004 66 4XY -0.00719 -0.00337 0.00106 0.00469 -0.00348 67 4XZ 0.00203 0.00107 0.00090 -0.00013 0.00309 68 4YZ 0.00740 0.00312 -0.00243 -0.00626 0.00412 69 9 O 1S -0.01645 -0.00225 -0.00292 0.00339 0.00914 70 2S 0.03500 0.00670 0.00602 -0.00397 -0.02174 71 2PX 0.15364 0.06790 0.05104 0.14021 0.09633 72 2PY 0.22682 0.06374 0.03339 0.02715 0.02441 73 2PZ -0.26623 -0.10457 -0.05295 -0.18930 -0.11327 74 3S 0.05344 -0.00883 0.01073 -0.03361 -0.05330 75 3PX 0.11551 0.05264 0.03710 0.10661 0.06991 76 3PY 0.15536 0.04716 0.02446 0.03025 0.02276 77 3PZ -0.18581 -0.07140 -0.03399 -0.12851 -0.09107 78 4XX -0.00406 -0.00093 -0.00258 -0.00356 0.00382 79 4YY -0.01146 -0.00266 -0.00179 -0.00221 -0.00202 80 4ZZ 0.00766 0.00327 0.00291 0.00935 -0.00003 81 4XY -0.00719 -0.00337 -0.00107 -0.00469 -0.00354 82 4XZ -0.00203 -0.00107 0.00090 -0.00013 -0.00308 83 4YZ 0.00739 0.00312 0.00243 0.00626 0.00416 84 10 C 1S -0.00563 -0.00159 -0.00440 0.00855 0.00571 85 2S 0.01410 0.01626 0.01510 -0.00725 -0.01368 86 2PX -0.00135 -0.05409 -0.01190 0.26888 0.18870 87 2PY 0.00349 0.01741 -0.21745 -0.00213 -0.02679 88 2PZ 0.05866 -0.19810 0.01167 -0.08582 -0.03598 89 3S 0.01890 -0.08280 0.00602 -0.06370 0.02569 90 3PX -0.01695 -0.00125 -0.00420 0.17110 0.12750 91 3PY 0.00378 0.04638 -0.07765 -0.00612 -0.05774 92 3PZ 0.01859 -0.02454 0.01530 -0.04370 -0.05418 93 4XX -0.00035 -0.00213 -0.00235 -0.00031 -0.00259 94 4YY -0.00066 0.00100 0.00965 -0.00104 -0.00290 95 4ZZ 0.00205 -0.00376 -0.00974 0.00653 0.00804 96 4XY 0.00032 -0.00446 -0.00060 -0.00714 0.01350 97 4XZ 0.00394 -0.00630 -0.00529 -0.00253 -0.00679 98 4YZ 0.00520 -0.01618 -0.00470 0.00518 -0.00061 99 11 C 1S 0.00562 0.00159 -0.00440 0.00855 -0.00569 100 2S -0.01409 -0.01625 0.01509 -0.00724 0.01366 101 2PX 0.00119 0.05404 -0.01179 0.26893 -0.19001 102 2PY 0.00334 0.01729 0.21747 0.00204 -0.02694 103 2PZ -0.05862 0.19808 0.01167 -0.08587 0.03667 104 3S -0.01888 0.08281 0.00606 -0.06359 -0.02571 105 3PX 0.01686 0.00123 -0.00415 0.17114 -0.12867 106 3PY 0.00372 0.04634 0.07766 0.00611 -0.05789 107 3PZ -0.01857 0.02453 0.01528 -0.04378 0.05483 108 4XX 0.00035 0.00213 -0.00235 -0.00031 0.00260 109 4YY 0.00066 -0.00099 0.00965 -0.00104 0.00290 110 4ZZ -0.00204 0.00376 -0.00974 0.00653 -0.00801 111 4XY 0.00032 -0.00446 0.00060 0.00713 0.01345 112 4XZ -0.00393 0.00629 -0.00529 -0.00253 0.00677 113 4YZ 0.00520 -0.01618 0.00470 -0.00518 -0.00060 114 12 C 1S 0.00833 0.00156 0.00141 -0.01293 0.01336 115 2S -0.02231 0.00066 -0.00836 0.02453 -0.02685 116 2PX 0.07193 -0.14651 0.06573 0.10780 -0.26144 117 2PY -0.02888 0.02829 -0.19001 0.06202 -0.08039 118 2PZ 0.07286 -0.21884 -0.01473 -0.07733 0.14965 119 3S -0.00862 -0.04622 0.01563 0.06972 -0.05633 120 3PX 0.03460 -0.05230 0.02141 0.06691 -0.21425 121 3PY -0.00704 -0.02670 -0.05530 0.06263 -0.03297 122 3PZ 0.03576 -0.08818 -0.01113 -0.04909 0.11529 123 4XX 0.00404 0.00651 -0.00653 0.00236 -0.00660 124 4YY 0.00126 -0.00334 0.02105 -0.00185 0.00181 125 4ZZ -0.00331 -0.00152 -0.01063 -0.00494 0.00611 126 4XY 0.00194 -0.00373 -0.00366 0.00536 -0.00225 127 4XZ -0.00270 0.00275 -0.00448 0.01141 -0.00605 128 4YZ 0.00260 -0.00792 0.00111 -0.00085 0.00135 129 13 C 1S 0.00464 -0.00716 -0.00600 -0.00321 0.00765 130 2S -0.00897 0.01884 0.01693 0.00825 -0.01073 131 2PX -0.15274 0.11128 -0.03081 -0.01516 0.06421 132 2PY 0.00846 -0.01631 0.26996 -0.06320 -0.01230 133 2PZ 0.00382 0.21044 -0.02777 0.04127 -0.04996 134 3S -0.02710 0.04959 0.00459 0.01198 -0.08283 135 3PX -0.08206 0.06701 -0.02645 -0.01010 0.03320 136 3PY -0.00289 -0.00702 0.13436 -0.04401 -0.02236 137 3PZ 0.00717 0.11142 -0.02322 -0.00283 -0.01935 138 4XX 0.00660 0.00249 -0.00612 0.00783 -0.01449 139 4YY -0.00017 0.00074 0.01200 -0.00201 0.00376 140 4ZZ -0.00371 -0.00668 -0.00848 -0.00561 0.01196 141 4XY 0.00938 -0.00668 -0.00336 0.00079 -0.00419 142 4XZ -0.00402 0.00620 -0.00162 0.00110 -0.00057 143 4YZ -0.00066 -0.01336 -0.00240 0.00168 0.00092 144 14 C 1S -0.00463 0.00715 -0.00600 -0.00321 -0.00754 145 2S 0.00897 -0.01884 0.01693 0.00826 0.01048 146 2PX 0.15282 -0.11126 -0.03086 -0.01507 -0.06461 147 2PY 0.00852 -0.01622 -0.26994 0.06320 -0.01227 148 2PZ -0.00386 -0.21047 -0.02781 0.04125 0.04976 149 3S 0.02711 -0.04959 0.00457 0.01189 0.08204 150 3PX 0.08210 -0.06700 -0.02647 -0.01010 -0.03328 151 3PY -0.00287 -0.00698 -0.13434 0.04403 -0.02252 152 3PZ -0.00718 -0.11143 -0.02325 -0.00289 0.01914 153 4XX -0.00660 -0.00251 -0.00613 0.00782 0.01454 154 4YY 0.00017 -0.00073 0.01200 -0.00201 -0.00378 155 4ZZ 0.00372 0.00669 -0.00848 -0.00560 -0.01198 156 4XY 0.00938 -0.00668 0.00336 -0.00079 -0.00420 157 4XZ 0.00403 -0.00619 -0.00162 0.00110 0.00054 158 4YZ -0.00067 -0.01335 0.00240 -0.00168 0.00092 159 15 C 1S -0.00833 -0.00157 0.00140 -0.01295 -0.01333 160 2S 0.02232 -0.00064 -0.00834 0.02454 0.02671 161 2PX -0.07212 0.14646 0.06574 0.10766 0.26183 162 2PY -0.02892 0.02820 0.19002 -0.06201 -0.08052 163 2PZ -0.07278 0.21890 -0.01471 -0.07730 -0.14976 164 3S 0.00861 0.04622 0.01569 0.06986 0.05665 165 3PX -0.03468 0.05226 0.02139 0.06680 0.21441 166 3PY -0.00705 -0.02672 0.05529 -0.06269 -0.03330 167 3PZ -0.03571 0.08822 -0.01112 -0.04909 -0.11558 168 4XX -0.00405 -0.00652 -0.00654 0.00235 0.00661 169 4YY -0.00127 0.00334 0.02105 -0.00185 -0.00183 170 4ZZ 0.00332 0.00152 -0.01063 -0.00494 -0.00608 171 4XY 0.00194 -0.00372 0.00367 -0.00536 -0.00226 172 4XZ 0.00270 -0.00275 -0.00448 0.01141 0.00595 173 4YZ 0.00260 -0.00792 -0.00110 0.00084 0.00137 174 16 H 1S 0.04497 -0.12971 -0.07677 0.02527 0.02837 175 2S 0.04274 -0.16011 -0.08732 0.02214 0.04489 176 17 H 1S -0.04493 0.12972 -0.07677 0.02526 -0.02830 177 2S -0.04270 0.16013 -0.08731 0.02215 -0.04491 178 18 H 1S 0.01489 -0.02980 0.15641 -0.02275 0.02014 179 2S 0.01819 -0.04249 0.17271 -0.02423 0.04831 180 19 H 1S -0.02909 -0.11867 -0.05355 -0.01892 0.06556 181 2S -0.02126 -0.12417 -0.05986 -0.04918 0.10792 182 20 H 1S 0.02912 0.11873 -0.05354 -0.01887 -0.06560 183 2S 0.02130 0.12424 -0.05986 -0.04914 -0.10787 184 21 H 1S -0.01495 0.02976 0.15643 -0.02272 -0.02024 185 2S -0.01824 0.04245 0.17273 -0.02418 -0.04842 186 22 H 1S -0.09805 0.02594 -0.04330 0.04238 0.08367 187 2S -0.09495 0.02515 -0.04676 0.04272 0.10310 188 23 H 1S 0.09802 -0.02602 -0.04328 0.04244 -0.08345 189 2S 0.09492 -0.02523 -0.04675 0.04280 -0.10247 41 42 43 44 45 O V V V V Eigenvalues -- -0.19050 -0.00462 0.01544 0.08100 0.10930 1 1 C 1S 0.01259 0.00370 0.00001 -0.02421 -0.00003 2 2S -0.03914 -0.00989 -0.00003 0.04996 0.00006 3 2PX 0.06704 -0.00598 0.00000 -0.00155 -0.00002 4 2PY 0.00014 0.00021 -0.11138 -0.00004 0.23890 5 2PZ -0.05254 0.01234 0.00002 0.01879 -0.00006 6 3S -0.04481 -0.01620 -0.00007 0.26755 0.00021 7 3PX -0.03404 -0.01223 -0.00001 0.04382 0.00000 8 3PY 0.00017 0.00032 -0.17659 -0.00009 0.61373 9 3PZ 0.02466 -0.01995 -0.00009 0.07385 -0.00004 10 4XX 0.01673 0.00258 0.00000 -0.00503 0.00000 11 4YY -0.00644 -0.00085 0.00000 -0.00201 -0.00001 12 4ZZ -0.00612 0.00134 0.00000 -0.00246 0.00000 13 4XY 0.00002 0.00002 -0.01134 0.00000 0.01855 14 4XZ -0.01481 -0.00080 0.00000 -0.00335 0.00000 15 4YZ -0.00004 -0.00001 0.00443 0.00000 0.00614 16 2 C 1S 0.01540 0.01246 0.04280 -0.03550 -0.05563 17 2S -0.03326 -0.03715 -0.09877 0.06348 0.11714 18 2PX 0.21225 0.14586 0.24284 -0.04330 -0.03570 19 2PY -0.06648 -0.02689 -0.07030 0.09701 0.10481 20 2PZ -0.19696 -0.09775 -0.23177 -0.07926 0.06544 21 3S -0.09778 -0.00887 -0.17585 0.51316 0.46463 22 3PX 0.16578 0.16496 0.37717 -0.06506 -0.12663 23 3PY -0.06728 -0.00673 -0.21105 0.23026 0.23588 24 3PZ -0.13150 -0.10699 -0.15632 -0.15867 -0.12282 25 4XX -0.01086 0.00742 0.00215 -0.00634 -0.01314 26 4YY -0.00049 -0.00141 0.00199 0.00073 0.00059 27 4ZZ 0.01339 0.00070 0.00930 -0.00029 -0.00214 28 4XY -0.01255 -0.01302 0.01121 0.00282 0.00085 29 4XZ -0.00003 -0.01008 0.00277 -0.00198 -0.00468 30 4YZ 0.01081 0.01231 -0.01047 0.00173 -0.00008 31 3 C 1S 0.01539 0.01260 -0.04272 -0.03552 0.05561 32 2S -0.03322 -0.03750 0.09859 0.06356 -0.11706 33 2PX 0.21281 0.14684 -0.24226 -0.04334 0.03565 34 2PY 0.06651 0.02719 -0.07021 -0.09704 0.10486 35 2PZ -0.19775 -0.09872 0.23151 -0.07922 -0.06530 36 3S -0.09783 -0.00933 0.17558 0.51310 -0.46462 37 3PX 0.16621 0.16633 -0.37648 -0.06528 0.12674 38 3PY 0.06765 0.00752 -0.21104 -0.23050 0.23587 39 3PZ -0.13202 -0.10751 0.15602 -0.15871 0.12310 40 4XX -0.01093 0.00741 -0.00212 -0.00634 0.01312 41 4YY -0.00047 -0.00140 -0.00199 0.00073 -0.00057 42 4ZZ 0.01342 0.00073 -0.00930 -0.00030 0.00215 43 4XY 0.01251 0.01297 0.01126 -0.00282 0.00085 44 4XZ 0.00004 -0.01006 -0.00281 -0.00198 0.00468 45 4YZ -0.01076 -0.01227 -0.01051 -0.00173 -0.00007 46 4 H 1S -0.06866 -0.00372 0.00001 -0.01649 0.00001 47 2S -0.08064 -0.00152 0.00007 -0.25700 0.00002 48 5 H 1S 0.02307 -0.03633 0.06702 -0.00914 -0.03290 49 2S 0.05989 -0.08415 0.30326 -0.61186 -0.55373 50 6 H 1S 0.02355 -0.03605 -0.06709 -0.00917 0.03296 51 2S 0.06071 -0.08294 -0.30340 -0.61215 0.55415 52 7 H 1S 0.10159 0.00931 0.00000 -0.00455 -0.00002 53 2S 0.20299 0.04200 0.00003 -0.11453 -0.00022 54 8 O 1S -0.00446 0.00327 0.01725 0.00687 -0.04748 55 2S 0.00545 -0.00130 -0.03497 -0.00028 0.08538 56 2PX -0.15760 -0.03364 0.06699 0.00118 0.01757 57 2PY -0.01647 -0.00722 -0.04073 -0.00029 0.07648 58 2PZ 0.22819 0.08507 -0.07218 0.02206 0.01649 59 3S 0.01824 -0.05548 -0.11891 -0.09213 0.47744 60 3PX -0.13779 -0.02811 0.04518 0.01872 0.09600 61 3PY -0.02167 -0.02271 -0.03195 0.02890 0.13516 62 3PZ 0.18775 0.09210 -0.10354 0.03325 0.01818 63 4XX -0.00403 -0.00165 0.01856 0.00836 -0.02608 64 4YY -0.00253 0.00199 0.00010 0.00586 -0.00079 65 4ZZ -0.00012 0.00503 -0.00518 0.00616 -0.01172 66 4XY -0.00712 0.00056 0.00179 0.00427 0.00240 67 4XZ -0.00122 0.00053 0.00291 0.00252 -0.00578 68 4YZ 0.00381 -0.00122 -0.00134 0.00270 -0.00049 69 9 O 1S -0.00438 0.00333 -0.01723 0.00685 0.04751 70 2S 0.00527 -0.00145 0.03495 -0.00023 -0.08544 71 2PX -0.15677 -0.03332 -0.06704 0.00117 -0.01753 72 2PY 0.01661 0.00736 -0.04075 0.00027 0.07664 73 2PZ 0.22720 0.08473 0.07243 0.02207 -0.01646 74 3S 0.01779 -0.05585 0.11864 -0.09205 -0.47773 75 3PX -0.13718 -0.02791 -0.04521 0.01875 -0.09593 76 3PY 0.02182 0.02280 -0.03190 -0.02891 0.13539 77 3PZ 0.18695 0.09166 0.10383 0.03329 -0.01809 78 4XX -0.00399 -0.00158 -0.01856 0.00835 0.02609 79 4YY -0.00254 0.00198 -0.00009 0.00587 0.00080 80 4ZZ -0.00013 0.00500 0.00520 0.00616 0.01172 81 4XY 0.00709 -0.00057 0.00178 -0.00426 0.00240 82 4XZ -0.00125 0.00053 -0.00291 0.00252 0.00577 83 4YZ -0.00377 0.00123 -0.00134 -0.00270 -0.00049 84 10 C 1S -0.00216 0.00427 0.00498 -0.02226 0.02043 85 2S 0.00132 -0.01118 -0.00504 0.05015 -0.04524 86 2PX 0.15181 -0.16840 0.23495 0.01647 0.20725 87 2PY -0.02645 0.03588 -0.00127 0.02029 0.01414 88 2PZ -0.07728 0.06528 -0.11298 0.04496 -0.08039 89 3S -0.00274 -0.03434 -0.02711 0.19010 -0.19031 90 3PX 0.13497 -0.22174 0.30247 0.07389 0.33364 91 3PY -0.02451 0.01865 -0.05341 0.04064 -0.07074 92 3PZ -0.07282 0.08823 -0.15200 0.11426 -0.19111 93 4XX 0.00034 -0.00747 -0.00041 -0.00271 0.00383 94 4YY 0.00004 -0.00490 0.00187 0.00452 0.00762 95 4ZZ -0.00352 0.01288 0.00101 -0.00463 -0.00878 96 4XY -0.00610 0.01704 0.01287 -0.00414 0.00698 97 4XZ 0.00246 -0.01013 0.00092 -0.00252 0.00479 98 4YZ 0.00165 -0.00151 -0.00534 -0.00837 -0.00501 99 11 C 1S -0.00221 0.00428 -0.00495 -0.02226 -0.02042 100 2S 0.00146 -0.01119 0.00498 0.05014 0.04525 101 2PX 0.15006 -0.16767 -0.23557 0.01646 -0.20727 102 2PY 0.02615 -0.03582 -0.00131 -0.02030 0.01423 103 2PZ -0.07692 0.06491 0.11321 0.04496 0.08039 104 3S -0.00302 -0.03433 0.02691 0.19018 0.19018 105 3PX 0.13378 -0.22084 -0.30336 0.07385 -0.33366 106 3PY 0.02389 -0.01838 -0.05337 -0.04063 -0.07059 107 3PZ -0.07225 0.08772 0.15232 0.11424 0.19114 108 4XX 0.00037 -0.00748 0.00039 -0.00270 -0.00382 109 4YY 0.00007 -0.00488 -0.00190 0.00452 -0.00762 110 4ZZ -0.00360 0.01288 -0.00096 -0.00463 0.00878 111 4XY 0.00622 -0.01708 0.01280 0.00414 0.00698 112 4XZ 0.00253 -0.01013 -0.00096 -0.00252 -0.00479 113 4YZ -0.00166 0.00153 -0.00534 0.00837 -0.00501 114 12 C 1S -0.00521 -0.02784 0.01035 -0.02659 -0.00912 115 2S 0.01893 0.04879 -0.04242 0.04840 0.02012 116 2PX -0.04998 0.29144 -0.02436 -0.03292 0.17698 117 2PY -0.00475 0.09086 -0.01649 -0.08389 0.07809 118 2PZ 0.01366 -0.17752 -0.00119 0.01120 -0.12576 119 3S -0.02460 0.21178 0.03677 0.33489 0.05951 120 3PX -0.02272 0.37357 -0.04466 -0.01897 0.16840 121 3PY -0.02794 0.10326 -0.00001 -0.14695 0.16200 122 3PZ 0.03467 -0.21148 -0.02608 0.06730 -0.27866 123 4XX -0.00183 -0.00835 0.00238 -0.00052 -0.01076 124 4YY 0.00212 -0.00242 -0.00417 -0.00943 0.00295 125 4ZZ -0.00321 0.00201 0.00511 0.00484 0.00554 126 4XY -0.00075 -0.00666 -0.00010 0.00460 -0.00762 127 4XZ 0.01061 -0.00178 -0.02051 0.00521 -0.01016 128 4YZ 0.00187 0.00215 -0.00100 -0.00182 0.00537 129 13 C 1S -0.01249 0.00841 0.01424 -0.05480 0.02466 130 2S 0.02805 -0.02004 -0.02703 0.07344 -0.02675 131 2PX 0.04486 -0.00873 -0.03096 -0.02563 -0.01212 132 2PY -0.00144 -0.02698 0.02451 -0.06469 0.06935 133 2PZ 0.02139 -0.03608 -0.04204 -0.12769 0.00602 134 3S 0.08890 -0.04294 -0.14085 0.81093 -0.42626 135 3PX 0.00920 -0.01198 -0.00956 -0.07730 0.03830 136 3PY -0.02211 -0.01276 0.05869 -0.21431 0.15325 137 3PZ 0.02229 -0.05428 -0.04683 -0.32524 0.01150 138 4XX -0.00542 0.01872 0.00163 -0.00644 0.01584 139 4YY 0.00281 -0.00610 -0.00039 0.00135 -0.00291 140 4ZZ 0.00254 -0.01173 0.00112 -0.00734 -0.00782 141 4XY -0.00046 -0.00091 0.00141 -0.00219 -0.00005 142 4XZ 0.00228 0.00406 -0.00231 0.00375 0.00003 143 4YZ -0.00074 0.00588 0.00175 -0.00940 0.00333 144 14 C 1S -0.01257 0.00846 -0.01421 -0.05478 -0.02473 145 2S 0.02815 -0.02013 0.02696 0.07343 0.02685 146 2PX 0.04435 -0.00885 0.03098 -0.02565 0.01189 147 2PY 0.00132 0.02689 0.02460 0.06471 0.06940 148 2PZ 0.02184 -0.03624 0.04189 -0.12764 -0.00591 149 3S 0.08977 -0.04337 0.14067 0.81064 0.42737 150 3PX 0.00898 -0.01211 0.00959 -0.07740 -0.03892 151 3PY 0.02190 0.01254 0.05873 0.21441 0.15359 152 3PZ 0.02251 -0.05444 0.04659 -0.32512 -0.01125 153 4XX -0.00529 0.01872 -0.00155 -0.00643 -0.01586 154 4YY 0.00277 -0.00610 0.00037 0.00135 0.00291 155 4ZZ 0.00243 -0.01171 -0.00117 -0.00734 0.00782 156 4XY 0.00043 0.00089 0.00141 0.00219 -0.00002 157 4XZ 0.00229 0.00405 0.00232 0.00375 -0.00002 158 4YZ 0.00074 -0.00589 0.00173 0.00940 0.00333 159 15 C 1S -0.00533 -0.02783 -0.01046 -0.02659 0.00914 160 2S 0.01919 0.04865 0.04261 0.04838 -0.02014 161 2PX -0.04767 0.29122 0.02548 -0.03289 -0.17705 162 2PY 0.00405 -0.09087 -0.01686 0.08388 0.07816 163 2PZ 0.01232 -0.17747 0.00052 0.01120 0.12584 164 3S -0.02413 0.21217 -0.03591 0.33492 -0.05971 165 3PX -0.02072 0.37332 0.04622 -0.01895 -0.16830 166 3PY 0.02771 -0.10338 -0.00049 0.14685 0.16198 167 3PZ 0.03362 -0.21152 0.02515 0.06728 0.27873 168 4XX -0.00177 -0.00833 -0.00242 -0.00052 0.01077 169 4YY 0.00210 -0.00244 0.00417 -0.00943 -0.00296 170 4ZZ -0.00327 0.00202 -0.00511 0.00484 -0.00554 171 4XY 0.00073 0.00666 -0.00007 -0.00460 -0.00761 172 4XZ 0.01067 -0.00185 0.02051 0.00521 0.01016 173 4YZ -0.00187 -0.00214 -0.00101 0.00181 0.00536 174 16 H 1S -0.00740 0.01415 0.01212 -0.03185 0.00847 175 2S 0.00242 0.06318 0.04552 -0.35476 0.11102 176 17 H 1S -0.00765 0.01419 -0.01205 -0.03186 -0.00847 177 2S 0.00198 0.06333 -0.04519 -0.35477 -0.11097 178 18 H 1S 0.01013 -0.01401 -0.01527 -0.03105 0.01494 179 2S 0.00772 -0.06138 -0.01905 -0.43945 0.14712 180 19 H 1S 0.00797 -0.02718 0.00743 -0.03821 -0.02883 181 2S -0.00116 -0.12750 0.03795 -0.80728 0.15987 182 20 H 1S 0.00738 -0.02711 -0.00755 -0.03822 0.02885 183 2S -0.00214 -0.12729 -0.03852 -0.80716 -0.15990 184 21 H 1S 0.00996 -0.01407 0.01524 -0.03105 -0.01496 185 2S 0.00728 -0.06151 0.01895 -0.43936 -0.14706 186 22 H 1S -0.02433 0.05664 -0.00826 -0.01519 -0.06051 187 2S -0.07181 0.17624 -0.08762 -0.38022 -0.35378 188 23 H 1S -0.02505 0.05664 0.00849 -0.01521 0.06041 189 2S -0.07270 0.17606 0.08841 -0.38031 0.35224 46 47 48 49 50 V V V V V Eigenvalues -- 0.11267 0.11965 0.13057 0.13383 0.14565 1 1 C 1S -0.00314 0.05429 -0.10121 -0.00003 -0.00005 2 2S 0.00893 -0.08100 0.16326 0.00006 0.00008 3 2PX 0.02704 -0.21284 0.19167 0.00011 -0.00010 4 2PY 0.00013 0.00010 0.00012 -0.06776 0.30601 5 2PZ 0.00868 -0.11632 0.03263 -0.00002 -0.00023 6 3S 0.06166 -0.97869 1.52576 0.00051 0.00037 7 3PX 0.06500 -0.63860 0.48907 0.00028 -0.00025 8 3PY 0.00031 0.00022 0.00027 -0.13607 0.81925 9 3PZ 0.00319 -0.33987 0.10257 -0.00001 -0.00060 10 4XX 0.00534 0.00214 -0.00665 0.00000 -0.00001 11 4YY -0.00963 -0.00043 -0.00381 0.00000 -0.00002 12 4ZZ 0.00111 0.01277 -0.01111 0.00000 0.00002 13 4XY 0.00001 0.00001 0.00000 -0.00363 0.01786 14 4XZ 0.00215 -0.00488 0.00183 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00547 0.01541 16 2 C 1S 0.01700 -0.01315 -0.02089 -0.03532 0.01293 17 2S -0.05186 -0.00332 0.05860 0.04738 -0.00556 18 2PX -0.07331 -0.07866 0.02214 0.07295 0.23362 19 2PY 0.01146 0.06189 0.03949 0.01376 0.04601 20 2PZ -0.13399 -0.06381 -0.05417 -0.17426 -0.03251 21 3S -0.07511 0.37123 0.28488 0.59094 -0.34593 22 3PX -0.28647 -0.09056 -0.03594 -0.03184 0.45490 23 3PY -0.05779 0.19977 0.14690 0.06473 0.27753 24 3PZ -0.28775 -0.13990 -0.10124 -0.54856 0.03787 25 4XX 0.00935 0.00468 -0.00384 -0.00530 0.00114 26 4YY -0.01160 -0.00396 0.00450 -0.00682 0.00837 27 4ZZ -0.00143 -0.00129 -0.00116 0.00195 0.00141 28 4XY 0.01160 0.00848 0.00101 0.00189 0.01041 29 4XZ 0.01184 0.00135 -0.00165 -0.00686 -0.00628 30 4YZ 0.01586 0.00298 0.00352 -0.00922 0.00110 31 3 C 1S 0.01703 -0.01316 -0.02095 0.03530 -0.01290 32 2S -0.05193 -0.00330 0.05871 -0.04733 0.00549 33 2PX -0.07320 -0.07869 0.02211 -0.07286 -0.23353 34 2PY -0.01134 -0.06186 -0.03949 0.01367 0.04609 35 2PZ -0.13412 -0.06391 -0.05438 0.17409 0.03257 36 3S -0.07534 0.37140 0.28579 -0.59051 0.34579 37 3PX -0.28637 -0.09074 -0.03626 0.03189 -0.45471 38 3PY 0.05801 -0.19983 -0.14688 0.06444 0.27745 39 3PZ -0.28785 -0.14017 -0.10190 0.54821 -0.03770 40 4XX 0.00936 0.00469 -0.00385 0.00530 -0.00113 41 4YY -0.01160 -0.00397 0.00449 0.00683 -0.00836 42 4ZZ -0.00144 -0.00128 -0.00116 -0.00195 -0.00141 43 4XY -0.01161 -0.00847 -0.00101 0.00189 0.01043 44 4XZ 0.01184 0.00135 -0.00166 0.00686 0.00627 45 4YZ -0.01586 -0.00298 -0.00350 -0.00924 0.00109 46 4 H 1S 0.02152 0.03790 -0.05356 -0.00002 0.00006 47 2S -0.02137 1.01276 -0.97440 -0.00029 0.00069 48 5 H 1S -0.03779 -0.02221 -0.01708 -0.00599 -0.02942 49 2S -0.34374 -0.46891 -0.37468 -0.74660 0.07302 50 6 H 1S -0.03778 -0.02220 -0.01709 0.00599 0.02942 51 2S -0.34353 -0.46930 -0.37569 0.74581 -0.07286 52 7 H 1S 0.01691 0.04024 -0.03995 -0.00001 -0.00004 53 2S -0.05490 0.79036 -1.13739 -0.00054 -0.00053 54 8 O 1S -0.03296 0.00747 0.00924 0.00798 -0.05792 55 2S 0.05662 -0.01014 0.00262 -0.00239 0.07426 56 2PX -0.12575 -0.01539 -0.02861 -0.00985 0.13108 57 2PY 0.04966 -0.00426 -0.01261 0.00675 0.06181 58 2PZ -0.06866 -0.01374 0.01912 -0.07476 -0.03510 59 3S 0.38848 -0.12520 -0.13478 -0.15723 0.76412 60 3PX -0.19656 0.02367 -0.07913 0.00788 0.18139 61 3PY 0.11241 -0.04959 -0.01399 -0.04125 0.18680 62 3PZ -0.12232 0.03481 0.01693 -0.09062 -0.05670 63 4XX -0.01112 -0.00458 0.01303 0.00731 -0.02296 64 4YY -0.00518 -0.00070 0.00833 0.00478 -0.01414 65 4ZZ -0.00700 0.00599 0.00610 -0.00120 -0.02700 66 4XY -0.00013 0.00287 0.00520 0.00271 0.00142 67 4XZ 0.00288 -0.00843 0.00777 -0.00385 -0.00707 68 4YZ -0.00217 0.00109 -0.00023 0.00053 -0.00258 69 9 O 1S -0.03291 0.00750 0.00928 -0.00799 0.05798 70 2S 0.05654 -0.01017 0.00259 0.00242 -0.07436 71 2PX -0.12579 -0.01545 -0.02871 0.00981 -0.13118 72 2PY -0.04959 0.00429 0.01261 0.00669 0.06211 73 2PZ -0.06876 -0.01380 0.01904 0.07481 0.03520 74 3S 0.38795 -0.12552 -0.13531 0.15725 -0.76484 75 3PX -0.19666 0.02359 -0.07923 -0.00796 -0.18151 76 3PY -0.11226 0.04967 0.01414 -0.04137 0.18733 77 3PZ -0.12241 0.03476 0.01687 0.09070 0.05693 78 4XX -0.01109 -0.00456 0.01305 -0.00730 0.02297 79 4YY -0.00518 -0.00069 0.00835 -0.00477 0.01416 80 4ZZ -0.00699 0.00600 0.00611 0.00120 0.02702 81 4XY 0.00013 -0.00287 -0.00520 0.00271 0.00140 82 4XZ 0.00288 -0.00842 0.00777 0.00386 0.00705 83 4YZ 0.00217 -0.00110 0.00023 0.00053 -0.00258 84 10 C 1S -0.01380 0.03206 0.02477 -0.00694 0.00052 85 2S 0.02299 -0.05366 -0.02324 0.00431 0.01585 86 2PX 0.05357 -0.07398 -0.01658 -0.10056 -0.15143 87 2PY 0.00395 -0.07115 -0.06046 0.03904 -0.03828 88 2PZ 0.02432 -0.10533 -0.09653 0.08500 0.01524 89 3S 0.16774 -0.61260 -0.45516 0.15526 -0.26770 90 3PX 0.08538 -0.08290 -0.08798 -0.10844 -0.25748 91 3PY 0.04174 -0.22509 -0.11314 -0.09503 0.05023 92 3PZ 0.04887 -0.22035 -0.18108 0.22133 0.04485 93 4XX -0.00471 0.00251 0.00058 -0.00572 0.00037 94 4YY 0.00299 -0.00255 0.00086 0.00496 -0.00778 95 4ZZ -0.00339 0.00061 0.00590 -0.00180 0.00590 96 4XY -0.00454 0.00162 0.00314 -0.00427 -0.00404 97 4XZ 0.00051 0.00226 0.00385 -0.00437 -0.00350 98 4YZ -0.00342 0.00883 0.01199 0.00338 0.00294 99 11 C 1S -0.01383 0.03205 0.02477 0.00698 -0.00056 100 2S 0.02303 -0.05366 -0.02326 -0.00434 -0.01582 101 2PX 0.05325 -0.07399 -0.01662 0.10053 0.15143 102 2PY -0.00395 0.07117 0.06044 0.03912 -0.03843 103 2PZ 0.02448 -0.10530 -0.09648 -0.08518 -0.01512 104 3S 0.16809 -0.61246 -0.45509 -0.15608 0.26843 105 3PX 0.08485 -0.08281 -0.08800 0.10827 0.25753 106 3PY -0.04175 0.22522 0.11340 -0.09481 0.04989 107 3PZ 0.04912 -0.22022 -0.18104 -0.22169 -0.04464 108 4XX -0.00472 0.00250 0.00057 0.00572 -0.00037 109 4YY 0.00298 -0.00255 0.00087 -0.00495 0.00778 110 4ZZ -0.00338 0.00061 0.00590 0.00181 -0.00591 111 4XY 0.00456 -0.00162 -0.00313 -0.00428 -0.00404 112 4XZ 0.00051 0.00226 0.00385 0.00438 0.00349 113 4YZ 0.00341 -0.00883 -0.01199 0.00336 0.00295 114 12 C 1S 0.00072 0.01269 0.02932 0.03313 -0.00925 115 2S -0.00703 -0.02566 -0.04275 -0.04905 0.01061 116 2PX 0.00288 -0.05733 -0.02773 -0.10630 -0.09215 117 2PY -0.03231 0.05323 0.09079 0.11858 -0.12978 118 2PZ 0.02929 0.00667 0.00141 0.06320 0.06818 119 3S 0.03748 -0.13483 -0.42071 -0.60996 0.21390 120 3PX -0.10410 -0.09733 -0.04135 -0.20853 -0.16318 121 3PY -0.12189 0.17185 0.28510 0.36181 -0.41654 122 3PZ 0.08958 0.14253 0.09936 -0.05614 0.06591 123 4XX -0.00616 -0.00254 -0.00029 0.01177 0.00480 124 4YY 0.00152 0.00837 0.01059 -0.00097 -0.00371 125 4ZZ 0.00385 -0.00194 -0.00336 -0.00412 -0.00137 126 4XY 0.00611 0.00277 0.00006 0.00301 0.01105 127 4XZ -0.00074 -0.00457 -0.00074 -0.00075 0.00221 128 4YZ -0.00885 0.00205 0.00200 0.00261 -0.00308 129 13 C 1S 0.03720 -0.00447 -0.00015 0.05304 0.02583 130 2S -0.04924 -0.01086 -0.00890 -0.03706 -0.04194 131 2PX 0.17726 0.00085 0.01684 0.01347 -0.01033 132 2PY 0.03667 -0.02102 -0.01265 0.02196 -0.05923 133 2PZ -0.04588 -0.09443 -0.03341 0.12566 0.01915 134 3S -0.60875 0.20262 0.10670 -1.06624 -0.28326 135 3PX 0.50186 0.04390 0.02176 0.03301 0.03873 136 3PY 0.19720 -0.09723 -0.09885 -0.15711 -0.09414 137 3PZ -0.14713 -0.25352 -0.09464 0.36918 0.11247 138 4XX 0.01386 -0.00187 -0.00191 -0.00088 -0.00496 139 4YY -0.00152 -0.00272 -0.00097 0.00549 0.01001 140 4ZZ -0.00322 0.00171 0.00366 0.00710 0.00089 141 4XY 0.01042 0.00389 0.00526 0.00118 0.00028 142 4XZ -0.00728 0.00488 0.00346 -0.00107 -0.00277 143 4YZ -0.00675 -0.00113 0.00426 -0.00406 -0.00401 144 14 C 1S 0.03719 -0.00445 -0.00009 -0.05303 -0.02584 145 2S -0.04922 -0.01088 -0.00894 0.03702 0.04196 146 2PX 0.17725 0.00082 0.01684 -0.01337 0.01045 147 2PY -0.03661 0.02103 0.01262 0.02199 -0.05922 148 2PZ -0.04589 -0.09435 -0.03324 -0.12583 -0.01916 149 3S -0.60860 0.20210 0.10536 1.06627 0.28326 150 3PX 0.50171 0.04375 0.02171 -0.03281 -0.03842 151 3PY -0.19694 0.09734 0.09901 -0.15693 -0.09413 152 3PZ -0.14731 -0.25334 -0.09414 -0.36965 -0.11236 153 4XX 0.01383 -0.00187 -0.00191 0.00088 0.00497 154 4YY -0.00151 -0.00271 -0.00096 -0.00549 -0.01001 155 4ZZ -0.00321 0.00172 0.00367 -0.00710 -0.00089 156 4XY -0.01043 -0.00389 -0.00526 0.00117 0.00027 157 4XZ -0.00729 0.00488 0.00346 0.00108 0.00276 158 4YZ 0.00676 0.00113 -0.00426 -0.00406 -0.00401 159 15 C 1S 0.00075 0.01271 0.02936 -0.03311 0.00925 160 2S -0.00709 -0.02568 -0.04280 0.04901 -0.01061 161 2PX 0.00264 -0.05739 -0.02782 0.10628 0.09220 162 2PY 0.03238 -0.05326 -0.09093 0.11843 -0.12975 163 2PZ 0.02949 0.00670 0.00144 -0.06322 -0.06820 164 3S 0.03720 -0.13510 -0.42130 0.60967 -0.21394 165 3PX -0.10430 -0.09747 -0.04155 0.20855 0.16331 166 3PY 0.12197 -0.17199 -0.28562 0.36143 -0.41638 167 3PZ 0.08998 0.14249 0.09918 0.05636 -0.06598 168 4XX -0.00615 -0.00253 -0.00028 -0.01178 -0.00479 169 4YY 0.00152 0.00837 0.01058 0.00098 0.00369 170 4ZZ 0.00385 -0.00194 -0.00337 0.00411 0.00137 171 4XY -0.00611 -0.00277 -0.00005 0.00301 0.01106 172 4XZ -0.00072 -0.00457 -0.00074 0.00075 -0.00220 173 4YZ 0.00886 -0.00204 -0.00200 0.00260 -0.00308 174 16 H 1S -0.01647 0.02477 0.05262 -0.01452 -0.00742 175 2S -0.24841 0.75347 0.57844 -0.20785 0.19603 176 17 H 1S -0.01647 0.02477 0.05261 0.01458 0.00734 177 2S -0.24850 0.75334 0.57846 0.20889 -0.19683 178 18 H 1S 0.00519 0.02757 0.03576 -0.00926 -0.03403 179 2S -0.10581 0.34523 0.59640 0.69760 -0.59372 180 19 H 1S -0.03528 -0.01134 0.00883 0.01976 0.00600 181 2S -0.07441 -0.38642 -0.13350 0.74395 0.17900 182 20 H 1S -0.03525 -0.01132 0.00885 -0.01977 -0.00599 183 2S -0.07444 -0.38605 -0.13252 -0.74462 -0.17903 184 21 H 1S 0.00517 0.02756 0.03574 0.00930 0.03397 185 2S -0.10573 0.34550 0.59722 -0.69693 0.59337 186 22 H 1S 0.07118 0.00056 -0.00345 0.00933 0.01439 187 2S 1.01662 0.05225 0.03080 -0.22130 -0.01398 188 23 H 1S 0.07125 0.00057 -0.00345 -0.00930 -0.01436 189 2S 1.01701 0.05223 0.03057 0.22193 0.01445 51 52 53 54 55 V V V V V Eigenvalues -- 0.15450 0.16964 0.17165 0.17519 0.18002 1 1 C 1S 0.00445 -0.00006 -0.00746 -0.00627 0.07049 2 2S -0.01554 0.00008 0.00248 -0.00620 -0.10518 3 2PX -0.07330 0.00003 0.12431 0.12103 0.19822 4 2PY -0.00001 0.17778 -0.00045 -0.00002 0.00019 5 2PZ 0.13007 -0.00079 -0.41342 -0.16533 0.12564 6 3S -0.06016 0.00059 0.09758 0.12746 -0.79512 7 3PX -0.17881 -0.00002 0.28621 0.24441 0.66044 8 3PY 0.00006 0.51159 -0.00140 0.00001 0.00070 9 3PZ 0.35607 -0.00217 -1.09171 -0.39748 0.46876 10 4XX -0.00247 -0.00002 -0.00341 -0.00690 0.01578 11 4YY 0.00943 -0.00002 -0.00478 0.00670 0.00933 12 4ZZ -0.00309 0.00003 0.00820 -0.00365 -0.01765 13 4XY 0.00000 0.01323 -0.00003 0.00000 0.00002 14 4XZ -0.00537 0.00001 0.00770 0.00050 0.01197 15 4YZ 0.00000 0.00807 -0.00002 0.00000 0.00001 16 2 C 1S -0.02122 0.02742 0.02061 -0.01735 0.04301 17 2S 0.02519 -0.04260 -0.03551 0.03960 -0.05434 18 2PX 0.12077 0.09865 -0.00939 0.09304 -0.01676 19 2PY 0.00866 0.00994 -0.05539 0.04551 -0.10254 20 2PZ 0.16115 0.05958 0.03289 0.09169 0.04338 21 3S 0.21121 -0.33523 -0.28641 0.16588 -0.81996 22 3PX 0.35921 0.27928 -0.01244 0.20663 -0.05399 23 3PY 0.10538 -0.11308 -0.09413 0.06258 -0.41594 24 3PZ 0.38972 0.26564 0.08888 0.18695 0.11611 25 4XX -0.00626 0.00132 0.00263 -0.00338 0.00195 26 4YY 0.00762 0.01122 0.00104 0.00393 -0.00579 27 4ZZ -0.00235 0.00077 0.00286 0.00046 0.00628 28 4XY -0.00772 0.00445 -0.00422 -0.01254 0.00308 29 4XZ -0.01025 -0.00107 0.00208 -0.00986 0.01423 30 4YZ -0.02215 0.00518 0.00050 -0.01221 -0.00690 31 3 C 1S -0.02117 -0.02737 0.02073 -0.01731 0.04299 32 2S 0.02509 0.04248 -0.03566 0.03955 -0.05435 33 2PX 0.12087 -0.09870 -0.00877 0.09308 -0.01700 34 2PY -0.00866 0.01009 0.05526 -0.04551 0.10259 35 2PZ 0.16106 -0.05949 0.03308 0.09164 0.04326 36 3S 0.21069 0.33485 -0.28817 0.16531 -0.81919 37 3PX 0.35955 -0.27930 -0.01082 0.20670 -0.05458 38 3PY -0.10545 -0.11308 0.09408 -0.06287 0.41636 39 3PZ 0.38965 -0.26543 0.08989 0.18682 0.11550 40 4XX -0.00626 -0.00131 0.00263 -0.00338 0.00194 41 4YY 0.00762 -0.01121 0.00110 0.00394 -0.00581 42 4ZZ -0.00234 -0.00077 0.00287 0.00047 0.00628 43 4XY 0.00772 0.00447 0.00419 0.01254 -0.00307 44 4XZ -0.01025 0.00106 0.00207 -0.00986 0.01424 45 4YZ 0.02215 0.00517 -0.00052 0.01221 0.00691 46 4 H 1S -0.04089 0.00015 0.06373 -0.01910 -0.02192 47 2S -0.43775 0.00255 1.33807 0.40681 -0.24533 48 5 H 1S 0.04300 0.00060 0.02140 0.03363 0.07034 49 2S 0.39990 0.48715 0.35708 0.12547 0.82493 50 6 H 1S 0.04302 -0.00062 0.02138 0.03364 0.07040 51 2S 0.40023 -0.48662 0.35894 0.12554 0.82439 52 7 H 1S -0.00240 -0.00009 -0.04750 -0.03539 0.00263 53 2S 0.48032 -0.00218 -1.27667 -0.69128 0.15150 54 8 O 1S 0.04130 -0.02950 0.00064 0.02126 -0.06020 55 2S -0.06297 0.02361 -0.00543 -0.03267 0.07907 56 2PX 0.14664 0.09021 -0.05100 0.07110 0.00167 57 2PY -0.05489 0.04928 -0.02109 -0.03333 0.15646 58 2PZ 0.06708 0.00676 0.04667 0.10610 -0.04958 59 3S -0.52626 0.45394 -0.01507 -0.27112 0.82341 60 3PX 0.28353 0.11330 -0.10771 0.12234 -0.00565 61 3PY -0.13715 0.13161 -0.05331 -0.05419 0.33467 62 3PZ 0.11168 0.02708 0.11826 0.18255 -0.11753 63 4XX 0.01229 -0.01947 -0.00109 0.01186 -0.02086 64 4YY 0.00954 -0.01026 0.00079 0.00215 -0.01449 65 4ZZ 0.01410 -0.01683 -0.00629 0.00637 -0.02865 66 4XY -0.00208 0.00139 0.00255 -0.00071 -0.01102 67 4XZ -0.00269 -0.00322 -0.00601 0.00125 0.00632 68 4YZ 0.00644 -0.00313 -0.00906 -0.00285 -0.00412 69 9 O 1S 0.04130 0.02958 0.00046 0.02126 -0.06010 70 2S -0.06299 -0.02372 -0.00527 -0.03266 0.07895 71 2PX 0.14670 -0.09045 -0.05055 0.07113 0.00151 72 2PY 0.05492 0.04965 0.02083 0.03335 -0.15635 73 2PZ 0.06710 -0.00656 0.04665 0.10612 -0.04959 74 3S -0.52630 -0.45493 -0.01242 -0.27112 0.82185 75 3PX 0.28354 -0.11374 -0.10706 0.12240 -0.00587 76 3PY 0.13719 0.13233 0.05256 0.05419 -0.33431 77 3PZ 0.11168 -0.02656 0.11826 0.18256 -0.11760 78 4XX 0.01229 0.01949 -0.00119 0.01186 -0.02081 79 4YY 0.00954 0.01028 0.00073 0.00215 -0.01446 80 4ZZ 0.01410 0.01685 -0.00638 0.00637 -0.02860 81 4XY 0.00208 0.00137 -0.00256 0.00072 0.01102 82 4XZ -0.00269 0.00319 -0.00603 0.00125 0.00633 83 4YZ -0.00644 -0.00311 0.00907 0.00285 0.00412 84 10 C 1S -0.01639 -0.04670 -0.02152 0.03046 0.01221 85 2S 0.01239 0.06379 0.03345 -0.05120 0.02427 86 2PX 0.00408 0.02739 -0.01575 0.00056 -0.03377 87 2PY 0.03525 0.05587 0.03155 -0.05936 -0.03631 88 2PZ 0.00911 0.08524 0.00788 -0.01689 -0.08861 89 3S 0.32957 0.90970 0.31969 -0.52061 -0.33560 90 3PX 0.03717 0.13780 -0.00789 0.02158 -0.08906 91 3PY 0.18550 0.00806 0.13074 -0.27140 -0.12997 92 3PZ 0.03140 0.32750 -0.01946 -0.02340 -0.14630 93 4XX 0.00118 -0.00187 -0.00198 0.00390 -0.00258 94 4YY 0.00075 0.00016 0.00344 -0.00457 0.00514 95 4ZZ -0.00532 -0.00329 -0.00518 0.00216 0.00788 96 4XY -0.00298 0.00104 0.00293 -0.00876 0.00001 97 4XZ -0.00500 -0.00127 -0.00381 0.00320 0.00110 98 4YZ 0.00219 0.00102 -0.00156 -0.00329 0.00656 99 11 C 1S -0.01639 0.04659 -0.02170 0.03048 0.01231 100 2S 0.01240 -0.06368 0.03374 -0.05123 0.02409 101 2PX 0.00400 -0.02738 -0.01574 0.00052 -0.03373 102 2PY -0.03525 0.05569 -0.03174 0.05938 0.03636 103 2PZ 0.00913 -0.08505 0.00820 -0.01687 -0.08876 104 3S 0.32963 -0.90786 0.32278 -0.52085 -0.33683 105 3PX 0.03698 -0.13769 -0.00746 0.02152 -0.08929 106 3PY -0.18541 0.00742 -0.13092 0.27147 0.13032 107 3PZ 0.03139 -0.32732 -0.01802 -0.02341 -0.14719 108 4XX 0.00118 0.00186 -0.00199 0.00391 -0.00258 109 4YY 0.00075 -0.00015 0.00343 -0.00457 0.00516 110 4ZZ -0.00532 0.00326 -0.00520 0.00216 0.00788 111 4XY 0.00299 0.00102 -0.00293 0.00875 -0.00001 112 4XZ -0.00500 0.00125 -0.00381 0.00320 0.00111 113 4YZ -0.00219 0.00104 0.00155 0.00329 -0.00655 114 12 C 1S 0.03875 0.02871 0.04002 -0.07662 -0.01470 115 2S -0.06679 -0.02477 -0.04725 0.08638 0.03574 116 2PX -0.03498 -0.03401 0.03617 -0.11278 -0.00568 117 2PY 0.03050 0.14311 0.00818 -0.06734 -0.00100 118 2PZ 0.03283 0.05733 0.03550 -0.03712 -0.02012 119 3S -0.55918 -0.61180 -0.69938 1.35351 0.17734 120 3PX -0.14133 -0.00624 0.14205 -0.28880 -0.01962 121 3PY 0.20837 0.38618 -0.01418 -0.23085 -0.04181 122 3PZ 0.02801 0.27411 0.09400 -0.10226 -0.03362 123 4XX 0.00244 0.00114 0.00289 -0.00416 -0.01037 124 4YY -0.00340 0.00824 -0.00325 -0.00280 0.00551 125 4ZZ 0.00726 -0.00250 0.00817 -0.00838 0.00293 126 4XY 0.00531 -0.00537 0.00067 0.00396 0.00650 127 4XZ 0.00003 -0.00373 0.00169 -0.00431 0.00254 128 4YZ -0.00441 -0.00873 -0.00158 0.00135 0.00439 129 13 C 1S -0.01076 -0.05995 -0.03665 0.05102 -0.02095 130 2S 0.02908 0.06981 0.04079 -0.04432 0.02066 131 2PX 0.16784 -0.00190 0.04064 0.02761 -0.05107 132 2PY 0.01195 0.10925 -0.04041 0.07662 -0.03202 133 2PZ -0.10789 -0.02444 -0.01894 -0.08720 -0.11747 134 3S 0.06490 0.95922 0.64043 -0.93493 0.43808 135 3PX 0.38142 0.03201 0.19185 -0.05686 -0.02896 136 3PY -0.08434 0.26294 -0.22638 0.37302 -0.11585 137 3PZ -0.28502 -0.12365 0.02826 -0.31550 -0.33870 138 4XX -0.00287 0.00091 -0.00005 0.00075 0.00760 139 4YY 0.00658 -0.01881 0.00262 -0.00026 -0.00021 140 4ZZ -0.00428 0.00747 -0.00906 0.01054 -0.01175 141 4XY 0.00818 0.00200 0.00510 -0.00843 -0.00143 142 4XZ -0.00306 0.00183 -0.00618 0.00951 0.00331 143 4YZ -0.00235 0.00192 0.00156 -0.01453 -0.00899 144 14 C 1S -0.01073 0.05983 -0.03680 0.05108 -0.02087 145 2S 0.02907 -0.06966 0.04095 -0.04436 0.02062 146 2PX 0.16782 0.00214 0.04068 0.02759 -0.05103 147 2PY -0.01193 0.10939 0.04000 -0.07649 0.03219 148 2PZ -0.10791 0.02457 -0.01903 -0.08716 -0.11749 149 3S 0.06438 -0.95719 0.64302 -0.93614 0.43628 150 3PX 0.38127 -0.03116 0.19234 -0.05707 -0.02911 151 3PY 0.08448 0.26367 0.22534 -0.37247 0.11659 152 3PZ -0.28515 0.12438 0.02784 -0.31542 -0.33902 153 4XX -0.00287 -0.00092 -0.00004 0.00075 0.00760 154 4YY 0.00659 0.01882 0.00257 -0.00025 -0.00020 155 4ZZ -0.00428 -0.00749 -0.00903 0.01054 -0.01176 156 4XY -0.00818 0.00198 -0.00510 0.00843 0.00143 157 4XZ -0.00307 -0.00186 -0.00618 0.00952 0.00330 158 4YZ 0.00235 0.00191 -0.00156 0.01453 0.00899 159 15 C 1S 0.03877 -0.02855 0.04010 -0.07661 -0.01470 160 2S -0.06681 0.02456 -0.04730 0.08635 0.03566 161 2PX -0.03504 0.03426 0.03604 -0.11285 -0.00560 162 2PY -0.03047 0.14309 -0.00861 0.06741 0.00101 163 2PZ 0.03286 -0.05718 0.03572 -0.03708 -0.02025 164 3S -0.55925 0.60901 -0.70135 1.35345 0.17792 165 3PX -0.14158 0.00708 0.14193 -0.28903 -0.01976 166 3PY -0.20844 0.38634 0.01323 0.23095 0.04134 167 3PZ 0.02800 -0.27374 0.09494 -0.10228 -0.03411 168 4XX 0.00245 -0.00112 0.00290 -0.00415 -0.01037 169 4YY -0.00340 -0.00826 -0.00322 -0.00280 0.00550 170 4ZZ 0.00726 0.00252 0.00816 -0.00838 0.00293 171 4XY -0.00532 -0.00537 -0.00066 -0.00397 -0.00650 172 4XZ 0.00004 0.00373 0.00167 -0.00430 0.00254 173 4YZ 0.00441 -0.00872 0.00162 -0.00136 -0.00441 174 16 H 1S -0.01829 -0.02223 -0.02944 0.00962 0.03445 175 2S -0.27525 -0.76976 -0.23287 0.42964 0.44657 176 17 H 1S -0.01829 0.02206 -0.02953 0.00963 0.03451 177 2S -0.27517 0.76805 -0.23584 0.42986 0.44810 178 18 H 1S -0.00681 0.05582 -0.00750 -0.03197 0.01183 179 2S 0.46494 0.83316 0.25441 -0.79442 -0.11439 180 19 H 1S -0.02562 0.01225 -0.01911 -0.01214 -0.06972 181 2S -0.58108 -0.31342 -0.39141 0.08084 -0.69687 182 20 H 1S -0.02560 -0.01223 -0.01905 -0.01215 -0.06976 183 2S -0.58089 0.31290 -0.39218 0.08123 -0.69690 184 21 H 1S -0.00682 -0.05587 -0.00734 -0.03199 0.01181 185 2S 0.46500 -0.83228 0.25673 -0.79446 -0.11421 186 22 H 1S 0.02812 0.00546 0.02544 -0.01993 0.02744 187 2S 0.59861 0.20461 -0.04675 0.47502 -0.12233 188 23 H 1S 0.02815 -0.00539 0.02545 -0.01992 0.02743 189 2S 0.59859 -0.20473 -0.04665 0.47482 -0.12285 56 57 58 59 60 V V V V V Eigenvalues -- 0.19724 0.20299 0.21250 0.24289 0.24318 1 1 C 1S 0.00000 0.00005 -0.11818 0.00798 0.00003 2 2S 0.00001 -0.00007 0.18983 -0.02419 -0.00015 3 2PX -0.00004 0.00012 -0.23611 0.03419 0.00023 4 2PY -0.02595 0.03025 -0.00001 0.00046 -0.05932 5 2PZ 0.00005 0.00010 0.00866 0.04433 0.00036 6 3S -0.00006 -0.00064 1.61126 -0.09472 -0.00029 7 3PX -0.00006 0.00043 -0.92905 0.05196 0.00017 8 3PY 0.01403 0.21546 -0.00032 0.00165 -0.20291 9 3PZ 0.00016 0.00037 -0.10575 0.11783 0.00091 10 4XX 0.00000 0.00000 -0.00111 -0.00294 -0.00002 11 4YY 0.00000 0.00001 -0.02812 0.00801 0.00006 12 4ZZ 0.00000 -0.00001 0.02829 -0.00729 -0.00005 13 4XY 0.00036 0.00227 0.00000 0.00004 -0.00526 14 4XZ 0.00000 0.00001 -0.01329 0.00177 0.00001 15 4YZ 0.00531 0.00120 -0.00001 0.00000 0.00037 16 2 C 1S -0.05191 0.00387 0.04858 -0.01475 -0.01215 17 2S 0.07143 -0.03031 -0.09901 0.03109 0.03562 18 2PX 0.05300 0.04201 -0.06712 0.04128 0.02987 19 2PY 0.01396 -0.02033 -0.14955 0.03568 0.03126 20 2PZ -0.14418 -0.00057 0.03274 0.03398 -0.03679 21 3S 0.84178 0.21122 -0.67254 0.15644 0.05568 22 3PX -0.08815 0.06385 -0.07701 -0.00553 0.09244 23 3PY 0.06116 -0.31906 -0.25562 0.04042 0.19873 24 3PZ -0.42831 0.03413 0.02932 0.02910 -0.11181 25 4XX -0.00322 0.00275 0.00243 -0.00301 -0.00195 26 4YY -0.01197 0.00214 0.00277 0.00132 0.00173 27 4ZZ -0.00084 -0.00233 0.00045 -0.00117 0.00062 28 4XY 0.00185 0.00136 0.01312 -0.00719 -0.00078 29 4XZ -0.00345 0.00009 0.00097 -0.00143 -0.00572 30 4YZ -0.00719 0.00171 0.00854 -0.00369 -0.00261 31 3 C 1S 0.05190 -0.00388 0.04856 -0.01494 0.01194 32 2S -0.07142 0.03034 -0.09897 0.03165 -0.03517 33 2PX -0.05294 -0.04197 -0.06694 0.04175 -0.02921 34 2PY 0.01393 -0.02037 0.14941 -0.03615 0.03078 35 2PZ 0.14401 0.00058 0.03283 0.03334 0.03733 36 3S -0.84137 -0.21132 -0.67276 0.15729 -0.05376 37 3PX 0.08814 -0.06379 -0.07643 -0.00400 -0.09256 38 3PY 0.06089 -0.31892 0.25495 -0.04365 0.19826 39 3PZ 0.42801 -0.03416 0.02943 0.02724 0.11221 40 4XX 0.00322 -0.00274 0.00242 -0.00304 0.00191 41 4YY 0.01198 -0.00215 0.00277 0.00135 -0.00171 42 4ZZ 0.00083 0.00234 0.00044 -0.00116 -0.00064 43 4XY 0.00185 0.00137 -0.01313 0.00720 -0.00067 44 4XZ 0.00345 -0.00008 0.00095 -0.00152 0.00570 45 4YZ -0.00720 0.00172 -0.00854 0.00373 -0.00256 46 4 H 1S 0.00000 -0.00003 0.04824 -0.02838 -0.00022 47 2S -0.00017 -0.00020 -0.49700 -0.11707 -0.00110 48 5 H 1S -0.02919 0.00186 -0.02284 0.00265 -0.01251 49 2S -0.86440 0.15981 0.60070 -0.08284 -0.27179 50 6 H 1S 0.02918 -0.00180 -0.02290 0.00246 0.01254 51 2S 0.86370 -0.15973 0.60048 -0.08728 0.27078 52 7 H 1S 0.00002 -0.00001 0.04473 -0.00891 -0.00005 53 2S 0.00022 0.00019 0.01687 0.08210 0.00065 54 8 O 1S -0.00301 -0.00580 0.03324 0.00514 0.00185 55 2S 0.00954 0.00171 -0.03139 -0.02453 0.00463 56 2PX -0.00778 0.03869 -0.16265 0.06713 -0.05167 57 2PY 0.02381 0.01760 -0.21557 0.02135 -0.01293 58 2PZ -0.04719 0.01216 -0.13276 0.01083 -0.03858 59 3S 0.00450 0.11780 -0.53514 0.00006 -0.04995 60 3PX 0.00150 0.06976 -0.31829 0.08635 -0.08106 61 3PY 0.00402 0.06815 -0.47987 0.03434 -0.04605 62 3PZ -0.07384 0.01853 -0.23587 0.02615 -0.07546 63 4XX 0.00325 -0.00255 0.00766 0.00201 0.00453 64 4YY 0.00283 0.00023 0.01361 -0.00677 0.00176 65 4ZZ -0.00685 -0.00604 0.01907 -0.00285 0.00110 66 4XY 0.00373 0.00212 0.00367 -0.00087 -0.00091 67 4XZ -0.00372 -0.00092 -0.01160 0.00227 -0.00074 68 4YZ 0.00212 0.00105 0.00747 -0.00185 -0.00037 69 9 O 1S 0.00300 0.00575 0.03318 0.00518 -0.00175 70 2S -0.00953 -0.00165 -0.03131 -0.02447 -0.00504 71 2PX 0.00775 -0.03858 -0.16271 0.06633 0.05265 72 2PY 0.02379 0.01741 0.21560 -0.02114 -0.01318 73 2PZ 0.04718 -0.01214 -0.13278 0.01019 0.03867 74 3S -0.00442 -0.11701 -0.53414 -0.00081 0.04977 75 3PX -0.00153 -0.06955 -0.31833 0.08507 0.08221 76 3PY 0.00396 0.06770 0.47976 -0.03359 -0.04638 77 3PZ 0.07383 -0.01848 -0.23588 0.02491 0.07570 78 4XX -0.00326 0.00254 0.00764 0.00208 -0.00450 79 4YY -0.00282 -0.00025 0.01360 -0.00675 -0.00186 80 4ZZ 0.00685 0.00602 0.01904 -0.00283 -0.00114 81 4XY 0.00372 0.00213 -0.00367 0.00088 -0.00090 82 4XZ 0.00372 0.00093 -0.01160 0.00226 0.00077 83 4YZ 0.00212 0.00105 -0.00747 0.00186 -0.00034 84 10 C 1S -0.01353 0.08145 0.00857 0.01360 -0.00870 85 2S 0.01501 -0.15594 -0.01274 -0.02849 0.00963 86 2PX 0.01892 -0.06566 -0.04564 -0.03905 -0.11751 87 2PY -0.02539 -0.03852 -0.02352 -0.10061 -0.06285 88 2PZ -0.03710 -0.07644 -0.03243 -0.08926 -0.09189 89 3S 0.07273 -0.80296 -0.24658 -0.49512 0.28908 90 3PX 0.09649 -0.45273 -0.04791 -0.26943 -0.33830 91 3PY -0.04526 -0.40552 -0.14591 -0.40315 -0.31961 92 3PZ -0.02064 -0.68217 -0.06230 -0.40504 -0.48382 93 4XX -0.00275 -0.00136 0.00256 0.00213 -0.00236 94 4YY -0.00809 0.01527 -0.00032 0.00937 -0.00666 95 4ZZ 0.00073 0.00357 -0.00316 -0.01518 0.00883 96 4XY 0.00094 -0.00451 -0.00132 0.00573 -0.00490 97 4XZ -0.00206 -0.00025 -0.00112 -0.00851 -0.00101 98 4YZ 0.00086 -0.00605 -0.00086 -0.00941 -0.00362 99 11 C 1S 0.01353 -0.08144 0.00852 0.01346 0.00894 100 2S -0.01503 0.15595 -0.01265 -0.02832 -0.01008 101 2PX -0.01889 0.06566 -0.04564 -0.04095 0.11679 102 2PY -0.02538 -0.03853 0.02356 0.10164 -0.06120 103 2PZ 0.03709 0.07640 -0.03239 -0.09076 0.09044 104 3S -0.07267 0.80284 -0.24577 -0.49055 -0.29763 105 3PX -0.09657 0.45255 -0.04769 -0.27475 0.33374 106 3PY -0.04524 -0.40569 0.14585 0.40849 -0.31293 107 3PZ 0.02060 0.68209 -0.06209 -0.41281 0.47727 108 4XX 0.00275 0.00136 0.00256 0.00208 0.00239 109 4YY 0.00809 -0.01527 -0.00034 0.00927 0.00682 110 4ZZ -0.00074 -0.00357 -0.00316 -0.01504 -0.00907 111 4XY 0.00094 -0.00452 0.00132 -0.00565 -0.00499 112 4XZ 0.00206 0.00025 -0.00111 -0.00852 0.00087 113 4YZ 0.00086 -0.00606 0.00086 0.00947 -0.00346 114 12 C 1S -0.00055 0.05801 -0.01864 0.03469 0.01152 115 2S 0.01443 -0.11048 0.02463 -0.04155 -0.03789 116 2PX -0.00343 -0.02137 -0.01891 0.15789 -0.02806 117 2PY -0.07821 0.07862 -0.04647 -0.20944 -0.05631 118 2PZ 0.04756 -0.00392 -0.00190 0.12860 0.03718 119 3S -0.01067 -0.53205 0.30054 -0.60547 0.08021 120 3PX 0.26918 -0.18464 0.08899 0.65772 -0.03003 121 3PY -0.33985 0.71486 -0.20138 -1.02036 -0.14833 122 3PZ 0.01900 -0.06268 0.07239 0.59196 0.44277 123 4XX 0.00408 0.00397 -0.00437 0.00472 -0.00316 124 4YY -0.00064 -0.00246 -0.00223 0.00068 0.00229 125 4ZZ -0.00293 0.01010 0.00200 -0.00087 0.00223 126 4XY -0.00898 0.00172 0.00236 -0.00644 -0.00670 127 4XZ -0.00161 0.00982 -0.00093 -0.00057 -0.00080 128 4YZ -0.00411 0.00893 0.00326 -0.00337 -0.02066 129 13 C 1S -0.09118 -0.02788 -0.00938 -0.04405 -0.05513 130 2S 0.06291 0.07102 0.00255 0.02775 0.06320 131 2PX -0.17537 -0.00043 -0.02557 0.09809 0.20229 132 2PY 0.03142 -0.07778 -0.01905 -0.03962 0.25389 133 2PZ 0.05800 -0.00885 -0.05157 0.06855 -0.02303 134 3S 1.81716 0.05332 0.24781 0.97813 0.91272 135 3PX -0.49540 -0.16635 0.04040 0.63710 0.81613 136 3PY 0.46484 -0.46371 -0.02959 -0.24337 1.08552 137 3PZ 0.37425 -0.19135 -0.10868 0.64498 -0.05729 138 4XX -0.00349 -0.00390 0.00459 -0.01000 0.00592 139 4YY -0.01318 -0.00020 -0.00162 0.00188 -0.02273 140 4ZZ -0.00485 -0.00575 -0.00571 -0.00022 0.00880 141 4XY 0.00358 0.00077 -0.00328 0.00845 -0.00641 142 4XZ -0.00233 -0.00509 -0.00017 -0.02493 -0.00671 143 4YZ -0.00325 0.00259 -0.00857 0.01166 -0.00211 144 14 C 1S 0.09118 0.02789 -0.00938 -0.04496 0.05438 145 2S -0.06294 -0.07102 0.00253 0.02881 -0.06272 146 2PX 0.17535 0.00044 -0.02542 0.10142 -0.20059 147 2PY 0.03139 -0.07779 0.01897 0.03538 0.25459 148 2PZ -0.05796 0.00879 -0.05167 0.06820 0.02426 149 3S -1.81710 -0.05361 0.24815 0.99322 -0.89605 150 3PX 0.49545 0.16625 0.04119 0.65068 -0.80525 151 3PY 0.46482 -0.46387 0.02916 0.22507 1.08974 152 3PZ -0.37394 0.19103 -0.10899 0.64395 0.06823 153 4XX 0.00349 0.00390 0.00460 -0.00991 -0.00608 154 4YY 0.01318 0.00020 -0.00163 0.00151 0.02276 155 4ZZ 0.00485 0.00575 -0.00570 -0.00006 -0.00881 156 4XY 0.00358 0.00077 0.00328 -0.00833 -0.00655 157 4XZ 0.00232 0.00509 -0.00017 -0.02505 0.00630 158 4YZ -0.00325 0.00259 0.00857 -0.01161 -0.00230 159 15 C 1S 0.00057 -0.05803 -0.01866 0.03489 -0.01096 160 2S -0.01443 0.11050 0.02466 -0.04217 0.03721 161 2PX 0.00348 0.02137 -0.01888 0.15747 0.03068 162 2PY -0.07825 0.07862 0.04656 0.21029 -0.05288 163 2PZ -0.04758 0.00391 -0.00187 0.12923 -0.03501 164 3S 0.01021 0.53231 0.30084 -0.60444 -0.08987 165 3PX -0.26909 0.18473 0.08916 0.65755 0.04103 166 3PY -0.33975 0.71475 0.20183 1.02254 -0.13167 167 3PZ -0.01889 0.06255 0.07278 0.59904 -0.43271 168 4XX -0.00409 -0.00397 -0.00438 0.00468 0.00323 169 4YY 0.00064 0.00247 -0.00223 0.00071 -0.00227 170 4ZZ 0.00293 -0.01010 0.00200 -0.00083 -0.00225 171 4XY -0.00897 0.00172 -0.00236 0.00655 -0.00659 172 4XZ 0.00161 -0.00981 -0.00094 -0.00058 0.00079 173 4YZ -0.00411 0.00894 -0.00325 0.00371 -0.02059 174 16 H 1S 0.00211 0.04004 -0.00953 -0.03918 0.01404 175 2S 0.02058 1.34351 0.25813 0.76703 0.68004 176 17 H 1S -0.00212 -0.04000 -0.00954 -0.03895 -0.01470 177 2S -0.02058 -1.34332 0.25755 0.77811 -0.66730 178 18 H 1S 0.00846 0.03283 -0.01908 -0.00886 0.02682 179 2S -0.36680 1.00416 -0.35724 -0.93290 -0.07293 180 19 H 1S 0.00075 -0.02880 -0.03637 0.07038 0.02653 181 2S -0.04312 -0.42288 -0.30460 0.11731 -0.14940 182 20 H 1S -0.00071 0.02879 -0.03638 0.07084 -0.02537 183 2S 0.04353 0.42278 -0.30503 0.11504 0.15106 184 21 H 1S -0.00845 -0.03281 -0.01910 -0.00842 -0.02696 185 2S 0.36695 -1.00416 -0.35784 -0.93392 0.05761 186 22 H 1S 0.00810 0.01986 0.01890 0.04195 -0.04886 187 2S 1.16705 0.37574 -0.02281 0.14444 -0.96263 188 23 H 1S -0.00809 -0.01986 0.01885 0.04117 0.04957 189 2S -1.16713 -0.37558 -0.02385 0.12880 0.96472 61 62 63 64 65 V V V V V Eigenvalues -- 0.24789 0.30577 0.31743 0.32868 0.37585 1 1 C 1S 0.00001 -0.00001 -0.00291 -0.00002 -0.00002 2 2S -0.00004 0.00000 -0.00490 -0.00001 0.00001 3 2PX 0.00005 0.00001 -0.00336 -0.00001 0.00000 4 2PY 0.02142 -0.00188 0.00003 -0.03251 -0.34543 5 2PZ 0.00001 -0.00001 -0.00931 -0.00002 -0.00002 6 3S -0.00015 0.00011 0.02541 0.00052 0.00036 7 3PX 0.00012 -0.00006 -0.04974 -0.00031 -0.00026 8 3PY -0.08057 -0.01699 -0.00029 -0.94199 0.13293 9 3PZ -0.00004 -0.00006 -0.02528 -0.00020 -0.00014 10 4XX 0.00000 0.00000 -0.00107 0.00000 0.00000 11 4YY 0.00001 0.00000 -0.00498 0.00000 -0.00001 12 4ZZ -0.00001 0.00000 0.00101 0.00001 0.00001 13 4XY -0.00121 0.00071 0.00000 -0.01230 -0.02169 14 4XZ 0.00000 0.00000 -0.00178 -0.00001 -0.00001 15 4YZ -0.00467 0.00091 0.00000 0.00447 -0.00614 16 2 C 1S 0.04396 0.01574 -0.00551 0.01646 -0.10928 17 2S -0.08046 -0.02063 0.02751 0.02448 0.10562 18 2PX -0.05156 -0.03568 0.00343 0.14074 0.11459 19 2PY 0.00211 0.01259 -0.01321 0.23684 -0.16470 20 2PZ 0.11196 0.08275 -0.03875 0.09507 0.24867 21 3S -0.76710 -0.31132 0.13327 -1.23631 2.60543 22 3PX 0.10689 0.13948 -0.05305 0.67959 1.08517 23 3PY 0.16427 0.06004 0.08775 1.77560 -1.84319 24 3PZ 0.44637 0.23759 -0.00813 0.36194 1.04272 25 4XX 0.00363 0.00040 0.00157 -0.00173 0.01134 26 4YY 0.00763 0.00533 0.00594 0.02371 -0.02632 27 4ZZ -0.00130 0.00168 -0.00284 -0.00710 0.00872 28 4XY -0.00037 0.00089 -0.00608 0.00492 -0.00248 29 4XZ 0.00694 0.00197 0.00531 -0.01626 -0.01081 30 4YZ 0.00414 0.00114 0.00177 -0.00045 0.00496 31 3 C 1S -0.04400 -0.01576 -0.00557 -0.01645 0.10928 32 2S 0.08049 0.02067 0.02754 -0.02444 -0.10566 33 2PX 0.05158 0.03567 0.00334 -0.14076 -0.11462 34 2PY 0.00196 0.01253 0.01346 0.23685 -0.16478 35 2PZ -0.11188 -0.08273 -0.03870 -0.09496 -0.24871 36 3S 0.76769 0.31163 0.13520 1.23575 -2.60530 37 3PX -0.10691 -0.13952 -0.05302 -0.67988 -1.08517 38 3PY 0.16415 0.05994 -0.08572 1.77583 -1.84304 39 3PZ -0.44619 -0.23752 -0.00783 -0.36152 -1.04344 40 4XX -0.00363 -0.00040 0.00157 0.00173 -0.01133 41 4YY -0.00764 -0.00533 0.00592 -0.02371 0.02630 42 4ZZ 0.00131 -0.00168 -0.00283 0.00710 -0.00871 43 4XY -0.00036 0.00089 0.00608 0.00492 -0.00249 44 4XZ -0.00695 -0.00197 0.00531 0.01627 0.01080 45 4YZ 0.00414 0.00115 -0.00177 -0.00045 0.00496 46 4 H 1S -0.00002 -0.00001 0.00405 0.00000 0.00003 47 2S 0.00007 0.00002 0.02606 0.00000 0.00002 48 5 H 1S 0.03615 0.02343 0.00050 -0.04908 -0.07984 49 2S 0.69435 0.35888 -0.21869 -0.30153 1.11671 50 6 H 1S -0.03620 -0.02346 0.00054 0.04909 0.07988 51 2S -0.69466 -0.35913 -0.21784 0.30196 -1.11738 52 7 H 1S -0.00002 0.00001 0.00936 0.00003 0.00004 53 2S -0.00005 -0.00005 0.00356 -0.00008 -0.00004 54 8 O 1S 0.00148 -0.00156 0.00071 -0.02051 -0.03943 55 2S -0.01866 -0.01698 -0.00100 0.05548 0.02455 56 2PX 0.00895 0.00540 -0.00419 -0.21011 -0.19612 57 2PY -0.03109 0.00185 -0.01648 -0.07455 0.00615 58 2PZ 0.03830 0.00244 -0.01078 -0.13833 -0.12044 59 3S 0.05973 0.10197 -0.02486 0.19552 0.93441 60 3PX -0.05471 -0.04173 0.00458 -0.50974 -0.38672 61 3PY -0.02170 -0.00092 0.00405 -0.20653 0.29355 62 3PZ 0.02761 -0.00806 -0.00111 -0.33772 -0.26315 63 4XX -0.00186 -0.00649 -0.00256 0.00339 -0.01617 64 4YY -0.00869 -0.00745 0.00171 -0.00973 -0.00150 65 4ZZ 0.00263 -0.00355 0.00178 0.00278 -0.02684 66 4XY -0.00533 0.00117 -0.00085 -0.02204 0.02847 67 4XZ 0.00538 0.00134 -0.00107 -0.00175 0.01165 68 4YZ -0.00365 -0.00513 -0.00051 -0.01349 0.00897 69 9 O 1S -0.00147 0.00157 0.00070 0.02052 0.03945 70 2S 0.01863 0.01698 -0.00103 -0.05548 -0.02453 71 2PX -0.00882 -0.00540 -0.00413 0.21010 0.19607 72 2PY -0.03116 0.00190 0.01642 -0.07449 0.00619 73 2PZ -0.03823 -0.00241 -0.01074 0.13828 0.12038 74 3S -0.05983 -0.10218 -0.02458 -0.19581 -0.93458 75 3PX 0.05491 0.04176 0.00472 0.50959 0.38654 76 3PY -0.02178 -0.00085 -0.00431 -0.20635 0.29370 77 3PZ -0.02747 0.00811 -0.00099 0.33752 0.26314 78 4XX 0.00187 0.00650 -0.00258 -0.00338 0.01618 79 4YY 0.00867 0.00745 0.00171 0.00974 0.00149 80 4ZZ -0.00262 0.00356 0.00177 -0.00277 0.02687 81 4XY -0.00533 0.00117 0.00084 -0.02203 0.02847 82 4XZ -0.00537 -0.00134 -0.00106 0.00175 -0.01165 83 4YZ -0.00365 -0.00513 0.00050 -0.01349 0.00895 84 10 C 1S 0.01996 -0.04518 -0.06143 0.01584 0.01478 85 2S -0.01989 0.05051 0.04012 -0.03192 -0.00788 86 2PX -0.03737 0.06465 -0.03418 0.03041 -0.01102 87 2PY 0.06450 -0.19070 0.04310 0.01173 -0.02411 88 2PZ -0.10276 -0.02044 -0.14402 0.04154 0.04374 89 3S -0.47199 1.31443 2.01170 -0.39231 -0.65483 90 3PX -0.21297 0.24030 -0.29130 0.08921 0.06438 91 3PY 0.25109 -1.30166 0.74332 0.15870 0.23439 92 3PZ -0.44797 0.07446 -1.18475 0.20547 0.43548 93 4XX -0.00195 0.00434 0.00310 0.00270 0.00744 94 4YY 0.01177 -0.02229 0.00822 0.00180 -0.00673 95 4ZZ -0.00582 0.01556 -0.02129 -0.00652 -0.00176 96 4XY -0.00184 -0.00180 0.01163 0.00156 -0.00107 97 4XZ -0.00625 0.01613 0.00160 0.00121 -0.01037 98 4YZ -0.00581 0.00175 0.03135 -0.00042 0.00213 99 11 C 1S -0.01996 0.04516 -0.06143 -0.01580 -0.01482 100 2S 0.01986 -0.05049 0.04016 0.03191 0.00786 101 2PX 0.03739 -0.06476 -0.03419 -0.03039 0.01098 102 2PY 0.06448 -0.19069 -0.04295 0.01173 -0.02409 103 2PZ 0.10277 0.02037 -0.14395 -0.04147 -0.04375 104 3S 0.47198 -1.31382 2.01145 0.39100 0.65615 105 3PX 0.21299 -0.24086 -0.29160 -0.08887 -0.06454 106 3PY 0.25100 -1.30177 -0.74274 0.15925 0.23386 107 3PZ 0.44798 -0.07497 -1.18399 -0.20461 -0.43620 108 4XX 0.00195 -0.00435 0.00309 -0.00270 -0.00744 109 4YY -0.01177 0.02230 0.00822 -0.00181 0.00673 110 4ZZ 0.00582 -0.01557 -0.02128 0.00653 0.00174 111 4XY -0.00185 -0.00178 -0.01163 0.00157 -0.00108 112 4XZ 0.00624 -0.01613 0.00158 -0.00120 0.01035 113 4YZ -0.00581 0.00176 -0.03136 -0.00040 0.00210 114 12 C 1S -0.02259 0.05272 0.05187 0.01301 0.00629 115 2S 0.02687 -0.06035 -0.04469 0.01099 0.06157 116 2PX -0.01658 0.16496 -0.06286 0.05349 -0.00462 117 2PY 0.02355 -0.03932 -0.12536 0.02930 0.00232 118 2PZ -0.05208 0.02396 -0.22904 -0.01002 0.01473 119 3S 0.61985 -1.30308 -1.51904 -0.39098 -0.48357 120 3PX 0.00428 0.63310 -0.41272 0.00982 -0.00177 121 3PY 0.09849 -0.09464 -0.87529 -0.10789 -0.31445 122 3PZ -0.12162 0.28333 -1.42291 -0.09565 -0.19217 123 4XX 0.00045 0.00790 -0.00035 -0.01060 -0.00651 124 4YY 0.01374 -0.01972 -0.00194 0.00875 0.00472 125 4ZZ -0.01530 0.01836 0.00955 0.00543 0.00785 126 4XY -0.01026 -0.00893 0.00474 0.01042 -0.01100 127 4XZ -0.00452 0.01094 -0.00359 0.00040 0.00052 128 4YZ -0.00071 -0.01670 0.01763 0.00294 0.00667 129 13 C 1S 0.01096 -0.01792 0.01191 -0.00337 0.00384 130 2S -0.00011 0.02396 -0.00976 -0.00578 -0.01644 131 2PX -0.12726 0.09744 -0.00800 -0.07067 -0.00516 132 2PY 0.19864 -0.14032 0.07225 -0.04719 0.02482 133 2PZ 0.18133 0.24951 -0.03185 -0.02273 0.02773 134 3S -0.25328 0.27000 -0.49707 0.19243 0.07167 135 3PX -0.65374 0.41267 -0.11288 -0.05727 -0.02048 136 3PY 0.70947 -0.52228 0.29485 -0.22118 0.12665 137 3PZ 0.61578 1.00784 0.12897 -0.02529 0.17231 138 4XX 0.00761 0.00338 -0.00198 0.01237 0.00457 139 4YY -0.01256 0.00851 0.01261 0.00219 -0.00102 140 4ZZ 0.01054 -0.01303 -0.01021 -0.01119 0.00074 141 4XY 0.00378 -0.00259 -0.02351 0.00267 -0.00149 142 4XZ 0.00330 -0.01072 -0.00383 -0.00301 0.00017 143 4YZ -0.00446 -0.00440 -0.00493 0.00142 0.00077 144 14 C 1S -0.01096 0.01793 0.01192 0.00337 -0.00383 145 2S 0.00010 -0.02395 -0.00978 0.00581 0.01643 146 2PX 0.12725 -0.09749 -0.00803 0.07068 0.00516 147 2PY 0.19865 -0.14030 -0.07219 -0.04717 0.02479 148 2PZ -0.18132 -0.24951 -0.03174 0.02269 -0.02769 149 3S 0.25328 -0.27035 -0.49712 -0.19224 -0.07201 150 3PX 0.65385 -0.41295 -0.11306 0.05732 0.02041 151 3PY 0.70944 -0.52217 -0.29468 -0.22105 0.12650 152 3PZ -0.61566 -1.00779 0.12961 0.02495 -0.17216 153 4XX -0.00761 -0.00338 -0.00197 -0.01236 -0.00458 154 4YY 0.01255 -0.00850 0.01260 -0.00219 0.00103 155 4ZZ -0.01054 0.01302 -0.01021 0.01119 -0.00075 156 4XY 0.00379 -0.00257 0.02351 0.00266 -0.00149 157 4XZ -0.00331 0.01072 -0.00383 0.00302 -0.00017 158 4YZ -0.00445 -0.00441 0.00493 0.00142 0.00077 159 15 C 1S 0.02261 -0.05270 0.05190 -0.01304 -0.00625 160 2S -0.02689 0.06032 -0.04466 -0.01092 -0.06165 161 2PX 0.01662 -0.16507 -0.06284 -0.05345 0.00465 162 2PY 0.02352 -0.03920 0.12542 0.02923 0.00242 163 2PZ 0.05206 -0.02397 -0.22905 0.01021 -0.01496 164 3S -0.62014 1.30249 -1.52011 0.39206 0.48263 165 3PX -0.00414 -0.63345 -0.41224 -0.00988 0.00140 166 3PY 0.09840 -0.09404 0.87580 -0.10861 -0.31396 167 3PZ 0.12167 -0.28368 -1.42332 0.09652 0.19133 168 4XX -0.00045 -0.00791 -0.00034 0.01061 0.00651 169 4YY -0.01374 0.01972 -0.00195 -0.00875 -0.00470 170 4ZZ 0.01529 -0.01835 0.00956 -0.00543 -0.00786 171 4XY -0.01027 -0.00892 -0.00472 0.01043 -0.01103 172 4XZ 0.00451 -0.01095 -0.00359 -0.00040 -0.00052 173 4YZ -0.00072 -0.01670 -0.01763 0.00294 0.00668 174 16 H 1S -0.02295 0.06792 0.08768 0.00282 -0.02642 175 2S 0.45935 0.17261 0.19521 -0.12669 -0.18587 176 17 H 1S 0.02294 -0.06790 0.08769 -0.00287 0.02648 177 2S -0.45931 -0.17247 0.19505 0.12651 0.18591 178 18 H 1S 0.06993 -0.07947 -0.02796 0.03991 0.00381 179 2S 0.00777 0.10508 -0.41945 0.12479 -0.15015 180 19 H 1S 0.06265 -0.00500 -0.03233 -0.04677 0.00193 181 2S 1.30621 0.62468 0.18493 -0.23547 0.19396 182 20 H 1S -0.06262 0.00503 -0.03235 0.04677 -0.00193 183 2S -1.30604 -0.62453 0.18549 0.23513 -0.19365 184 21 H 1S -0.06993 0.07946 -0.02804 -0.03989 -0.00378 185 2S -0.00763 -0.10528 -0.41960 -0.12453 0.15004 186 22 H 1S 0.00580 -0.01387 -0.04456 -0.02866 -0.01235 187 2S 0.47133 0.15909 0.07138 0.25757 0.02325 188 23 H 1S -0.00581 0.01382 -0.04457 0.02871 0.01230 189 2S -0.47130 -0.15886 0.07162 -0.25754 -0.02324 66 67 68 69 70 V V V V V Eigenvalues -- 0.43552 0.47078 0.48268 0.48733 0.50572 1 1 C 1S 0.00000 -0.00507 0.00001 -0.00298 0.01418 2 2S 0.00003 0.28783 -0.00079 0.24088 -0.11577 3 2PX 0.00001 -0.37682 0.00141 -0.46285 0.23442 4 2PY -0.07960 -0.00007 -0.21611 -0.00038 0.00020 5 2PZ -0.00006 -0.16393 0.00002 0.04634 -0.07760 6 3S -0.00005 -0.77706 0.00198 -0.56211 0.14272 7 3PX -0.00004 0.81103 -0.00327 1.06136 -0.33803 8 3PY 0.00698 -0.00008 0.25576 0.00022 -0.00027 9 3PZ 0.00014 0.35893 0.00002 -0.13598 0.27222 10 4XX 0.00001 0.02729 -0.00001 -0.00536 0.01897 11 4YY -0.00001 -0.04092 0.00006 -0.01632 0.01103 12 4ZZ -0.00001 0.00174 -0.00005 0.02066 -0.01366 13 4XY -0.00516 -0.00002 -0.01083 -0.00003 0.00002 14 4XZ -0.00001 0.00235 -0.00008 0.03193 -0.00190 15 4YZ -0.00291 -0.00001 0.00302 -0.00001 0.00001 16 2 C 1S -0.01372 0.00810 -0.01264 -0.00989 0.01874 17 2S 0.03214 0.19218 0.08239 -0.04530 -0.10563 18 2PX 0.05426 -0.08895 0.13710 -0.15270 -0.04698 19 2PY 0.01506 -0.31213 0.03326 0.03272 -0.15515 20 2PZ 0.00697 -0.19924 0.02978 0.18438 -0.25119 21 3S 0.22145 -0.04014 -0.02815 0.00014 0.07825 22 3PX -0.07296 0.10068 -0.13491 0.26826 0.00690 23 3PY -0.00464 0.39973 0.15583 -0.11730 0.13897 24 3PZ -0.00628 0.28636 -0.04590 -0.14260 0.28014 25 4XX 0.00091 -0.01304 0.01047 -0.01250 -0.01142 26 4YY 0.00055 0.06761 0.00203 -0.00044 -0.00388 27 4ZZ -0.00005 -0.01004 -0.00932 -0.00681 0.01965 28 4XY -0.00125 -0.00025 -0.00386 0.00749 0.01784 29 4XZ -0.00354 0.03390 -0.00249 -0.01449 0.01265 30 4YZ -0.00073 0.00281 -0.00343 0.01019 0.00187 31 3 C 1S 0.01374 0.00815 0.01270 -0.00983 0.01873 32 2S -0.03199 0.19219 -0.08237 -0.04578 -0.10552 33 2PX -0.05426 -0.08913 -0.13621 -0.15332 -0.04683 34 2PY 0.01533 0.31198 0.03318 -0.03253 0.15526 35 2PZ -0.00714 -0.19937 -0.03030 0.18430 -0.25125 36 3S -0.22154 -0.04092 0.02803 0.00049 0.07819 37 3PX 0.07275 0.10050 0.13337 0.26877 0.00682 38 3PY -0.00492 -0.39995 0.15561 0.11799 -0.13899 39 3PZ 0.00641 0.28591 0.04610 -0.14225 0.28004 40 4XX -0.00092 -0.01305 -0.01039 -0.01254 -0.01140 41 4YY -0.00049 0.06766 -0.00208 -0.00047 -0.00389 42 4ZZ 0.00005 -0.01002 0.00935 -0.00677 0.01963 43 4XY -0.00124 0.00022 -0.00381 -0.00750 -0.01784 44 4XZ 0.00358 0.03391 0.00253 -0.01448 0.01266 45 4YZ -0.00073 -0.00278 -0.00337 -0.01021 -0.00186 46 4 H 1S -0.00003 -0.03604 -0.00010 0.06204 -0.02975 47 2S -0.00003 -0.02036 -0.00006 0.03666 -0.12345 48 5 H 1S -0.02019 0.12530 -0.04226 -0.08190 0.11493 49 2S -0.14699 -0.00085 -0.22713 0.14752 0.09071 50 6 H 1S 0.02029 0.12545 0.04245 -0.08175 0.11486 51 2S 0.14693 -0.00119 0.22646 0.14868 0.09057 52 7 H 1S 0.00005 0.00248 0.00050 -0.19724 0.08009 53 2S 0.00005 -0.02744 0.00052 -0.20384 0.12748 54 8 O 1S -0.00431 -0.01240 -0.00556 0.00026 -0.00863 55 2S 0.03215 0.00211 0.01317 -0.08493 0.06225 56 2PX -0.06332 -0.10441 -0.05484 -0.05996 0.02790 57 2PY -0.01036 -0.06624 -0.01679 -0.04721 0.10927 58 2PZ -0.00582 -0.02803 -0.03841 0.08026 -0.14337 59 3S -0.00766 0.31811 0.07798 0.41186 -0.20908 60 3PX -0.03925 0.07186 -0.01416 -0.03395 0.02316 61 3PY -0.00044 0.28081 0.00065 0.14208 -0.05457 62 3PZ -0.02365 -0.03027 -0.01601 0.09145 -0.03178 63 4XX 0.00492 -0.03484 0.00571 -0.01420 -0.00666 64 4YY 0.01063 0.06146 0.00707 0.01551 -0.00572 65 4ZZ 0.00236 -0.03798 -0.01289 -0.04762 0.01186 66 4XY 0.00459 0.02824 0.02211 0.02603 -0.00346 67 4XZ 0.00106 0.00415 -0.00740 0.01174 -0.03729 68 4YZ 0.00453 0.01171 0.01163 0.00599 0.00325 69 9 O 1S 0.00430 -0.01239 0.00558 0.00028 -0.00862 70 2S -0.03213 0.00210 -0.01277 -0.08504 0.06222 71 2PX 0.06331 -0.10430 0.05528 -0.05965 0.02787 72 2PY -0.01037 0.06624 -0.01714 0.04714 -0.10919 73 2PZ 0.00571 -0.02794 0.03804 0.08047 -0.14343 74 3S 0.00777 0.31775 -0.08038 0.41190 -0.20897 75 3PX 0.03926 0.07210 0.01412 -0.03377 0.02322 76 3PY -0.00057 -0.28077 0.00176 -0.14221 0.05457 77 3PZ 0.02354 -0.03018 0.01558 0.09152 -0.03175 78 4XX -0.00494 -0.03485 -0.00560 -0.01423 -0.00664 79 4YY -0.01061 0.06146 -0.00724 0.01545 -0.00570 80 4ZZ -0.00237 -0.03797 0.01317 -0.04758 0.01185 81 4XY 0.00459 -0.02821 0.02228 -0.02596 0.00343 82 4XZ -0.00107 0.00415 0.00734 0.01177 -0.03728 83 4YZ 0.00453 -0.01167 0.01167 -0.00593 -0.00328 84 10 C 1S -0.09085 0.00822 -0.03938 0.01118 -0.00338 85 2S 0.02611 0.05830 0.01469 0.16130 -0.30035 86 2PX -0.08714 0.18002 -0.01981 0.17615 0.01697 87 2PY -0.17877 0.04541 0.21643 -0.25526 -0.10643 88 2PZ -0.06273 -0.12376 -0.19488 0.06958 0.17623 89 3S 3.40743 -0.14639 1.77377 -0.41639 0.32038 90 3PX -0.60504 -0.14842 -0.49401 -0.20094 -0.03206 91 3PY -2.40455 -0.15905 1.52020 0.30401 0.17418 92 3PZ -1.28350 0.14621 -2.38754 -0.03783 -0.18645 93 4XX 0.00366 -0.00116 0.00035 -0.00930 0.00715 94 4YY -0.01034 -0.00331 0.02138 0.05335 -0.02517 95 4ZZ 0.00674 0.02076 -0.01184 -0.00059 -0.04692 96 4XY -0.00265 -0.00773 -0.00232 0.00504 0.00580 97 4XZ 0.00371 0.00285 0.00766 0.00933 -0.02638 98 4YZ -0.01068 -0.01671 -0.00627 0.02104 0.00617 99 11 C 1S 0.09086 0.00823 0.03933 0.01136 -0.00342 100 2S -0.02619 0.05833 -0.01548 0.16120 -0.30034 101 2PX 0.08714 0.17999 0.01883 0.17634 0.01694 102 2PY -0.17892 -0.04506 0.21546 0.25612 0.10639 103 2PZ 0.06270 -0.12349 0.19488 0.07047 0.17613 104 3S -3.40725 -0.14751 -1.77258 -0.42488 0.32177 105 3PX 0.60423 -0.14786 0.49597 -0.19868 -0.03242 106 3PY -2.40468 0.16287 1.52128 -0.29806 -0.17438 107 3PZ 1.28337 0.14944 2.38775 -0.02722 -0.18774 108 4XX -0.00365 -0.00115 -0.00030 -0.00931 0.00715 109 4YY 0.01031 -0.00335 -0.02159 0.05325 -0.02517 110 4ZZ -0.00674 0.02078 0.01179 -0.00054 -0.04693 111 4XY -0.00265 0.00772 -0.00231 -0.00503 -0.00581 112 4XZ -0.00370 0.00285 -0.00768 0.00928 -0.02638 113 4YZ -0.01067 0.01670 -0.00618 -0.02107 -0.00615 114 12 C 1S -0.07624 -0.00679 -0.04852 -0.01047 -0.00189 115 2S 0.06361 0.11352 -0.00597 -0.03881 -0.02983 116 2PX -0.08869 0.10292 0.12990 -0.14233 -0.01798 117 2PY 0.12645 0.06459 0.06720 -0.04968 0.03003 118 2PZ -0.16754 0.08968 0.11070 -0.09068 -0.30095 119 3S 2.15748 0.01248 2.35266 0.28414 -0.19121 120 3PX -0.72249 -0.04305 0.78335 0.34974 0.10239 121 3PY 1.79914 -0.04465 1.08169 0.25301 -0.14274 122 3PZ -0.26026 -0.15533 2.28338 0.27137 0.48193 123 4XX -0.00391 0.01018 0.01325 0.00327 0.02659 124 4YY -0.00238 -0.00728 0.00984 0.00010 -0.00481 125 4ZZ 0.01309 0.00745 -0.02335 -0.01636 -0.01567 126 4XY 0.00539 -0.00749 -0.00468 -0.01587 -0.01497 127 4XZ 0.00925 0.01512 0.01104 0.01683 -0.00322 128 4YZ -0.01643 0.01782 -0.01279 -0.02506 -0.02607 129 13 C 1S 0.05512 0.00112 0.01134 -0.00266 0.00001 130 2S 0.01998 0.05978 -0.00351 0.03142 -0.02582 131 2PX -0.10085 0.13101 0.11076 0.09595 0.10970 132 2PY 0.03746 0.13573 -0.20402 -0.18436 -0.18497 133 2PZ -0.04938 -0.07599 0.06165 0.08330 -0.07390 134 3S -1.77136 -0.12250 -0.10747 0.00908 0.18537 135 3PX -1.19929 -0.12308 0.31834 -0.10149 -0.06933 136 3PY -0.28907 -0.11995 -1.16092 0.15879 0.20134 137 3PZ -1.30000 0.12827 -0.01352 -0.13460 0.09853 138 4XX 0.01213 -0.02859 -0.02009 0.00497 -0.00668 139 4YY -0.00252 0.02829 0.00832 -0.02645 -0.03810 140 4ZZ -0.00422 0.01172 0.01224 0.02124 0.04465 141 4XY 0.00207 -0.01467 0.00868 -0.00405 -0.02392 142 4XZ 0.02780 0.00250 0.00733 0.01477 0.02430 143 4YZ -0.00111 0.01623 0.00118 -0.00476 0.00335 144 14 C 1S -0.05512 0.00113 -0.01134 -0.00273 0.00002 145 2S -0.01997 0.05976 0.00327 0.03147 -0.02578 146 2PX 0.10096 0.13071 -0.11136 0.09560 0.10978 147 2PY 0.03745 -0.13600 -0.20419 0.18339 0.18503 148 2PZ 0.04927 -0.07622 -0.06192 0.08306 -0.07384 149 3S 1.77116 -0.12293 0.10795 0.00981 0.18494 150 3PX 1.19933 -0.12402 -0.31804 -0.10268 -0.06953 151 3PY -0.28968 0.11811 -1.16064 -0.16382 -0.20087 152 3PZ 1.29959 0.12760 0.01385 -0.13420 0.09811 153 4XX -0.01215 -0.02855 0.02016 0.00506 -0.00667 154 4YY 0.00251 0.02828 -0.00834 -0.02649 -0.03810 155 4ZZ 0.00426 0.01169 -0.01231 0.02119 0.04466 156 4XY 0.00209 0.01469 0.00865 0.00408 0.02390 157 4XZ -0.02779 0.00251 -0.00740 0.01473 0.02433 158 4YZ -0.00109 -0.01622 0.00117 0.00475 -0.00337 159 15 C 1S 0.07624 -0.00675 0.04856 -0.01024 -0.00193 160 2S -0.06349 0.11360 0.00611 -0.03889 -0.02966 161 2PX 0.08882 0.10258 -0.12951 -0.14291 -0.01795 162 2PY 0.12629 -0.06459 0.06699 0.05007 -0.03010 163 2PZ 0.16752 0.08946 -0.11049 -0.09104 -0.30091 164 3S -2.15765 0.00962 -2.35356 0.27376 -0.18996 165 3PX 0.72306 -0.04473 -0.78402 0.34662 0.10249 166 3PY 1.79882 0.04555 1.08285 -0.24806 0.14188 167 3PZ 0.25996 -0.15917 -2.28352 0.26137 0.48281 168 4XX 0.00393 0.01016 -0.01329 0.00323 0.02661 169 4YY 0.00237 -0.00731 -0.00983 0.00004 -0.00479 170 4ZZ -0.01307 0.00750 0.02344 -0.01627 -0.01568 171 4XY 0.00541 0.00747 -0.00471 0.01585 0.01496 172 4XZ -0.00924 0.01510 -0.01113 0.01678 -0.00318 173 4YZ -0.01645 -0.01784 -0.01284 0.02499 0.02609 174 16 H 1S -0.04304 0.00058 -0.03536 0.10838 -0.10289 175 2S 0.99320 0.08112 0.48803 0.03079 -0.04180 176 17 H 1S 0.04302 0.00061 0.03480 0.10850 -0.10295 177 2S -0.99323 0.08083 -0.48831 0.02837 -0.04138 178 18 H 1S -0.08709 -0.05085 0.03838 0.01650 -0.04432 179 2S 0.73460 -0.00391 0.27737 0.04421 -0.05330 180 19 H 1S -0.06897 0.07661 0.05923 0.02483 0.12949 181 2S -0.25765 0.03262 -0.21488 -0.05841 -0.04953 182 20 H 1S 0.06895 0.07644 -0.05934 0.02460 0.12951 183 2S 0.25753 0.03261 0.21494 -0.05737 -0.04972 184 21 H 1S 0.08705 -0.05102 -0.03835 0.01635 -0.04428 185 2S -0.73437 -0.00397 -0.27741 0.04282 -0.05303 186 22 H 1S 0.04492 -0.11373 0.06273 -0.00713 -0.11370 187 2S 0.28598 0.09322 -0.03053 0.03069 0.04435 188 23 H 1S -0.04493 -0.11381 -0.06246 -0.00741 -0.11362 189 2S -0.28595 0.09337 0.03021 0.03070 0.04439 71 72 73 74 75 V V V V V Eigenvalues -- 0.53041 0.53408 0.54682 0.57018 0.57365 1 1 C 1S -0.01489 -0.02368 -0.00004 -0.00488 -0.00002 2 2S 0.12886 0.14484 0.00026 0.04257 0.00022 3 2PX -0.25323 -0.23297 -0.00036 0.00961 -0.00011 4 2PY 0.00056 0.00084 -0.84182 0.00018 -0.02039 5 2PZ -0.12065 -0.27300 -0.00028 -0.17858 -0.00075 6 3S -0.20033 -0.25579 -0.00042 -0.05961 -0.00038 7 3PX 0.42954 0.21260 0.00005 0.01904 0.00053 8 3PY -0.00098 -0.00141 1.45705 -0.00034 0.06999 9 3PZ 0.20797 0.56992 0.00042 0.50273 0.00219 10 4XX 0.00484 0.01347 0.00000 0.00466 0.00003 11 4YY -0.03166 -0.02808 -0.00004 -0.01603 -0.00007 12 4ZZ -0.00035 -0.02574 -0.00001 -0.00241 -0.00003 13 4XY 0.00004 0.00006 -0.07799 -0.00004 0.00722 14 4XZ -0.00664 -0.03317 -0.00007 -0.01471 -0.00004 15 4YZ 0.00001 0.00002 -0.03736 -0.00008 0.01226 16 2 C 1S -0.01566 -0.00733 0.05308 0.00438 0.01020 17 2S -0.06217 0.23126 -0.12334 0.14656 0.21283 18 2PX 0.21223 0.38866 -0.16875 -0.11916 -0.05136 19 2PY 0.15260 -0.01039 0.03916 0.07831 0.12245 20 2PZ -0.00158 -0.07377 -0.09154 0.01425 0.24513 21 3S -0.01041 -0.29837 -1.13740 -0.44702 -0.78033 22 3PX -0.16918 -0.49215 -0.12054 0.18326 -0.01578 23 3PY -0.29081 -0.00545 0.91190 -0.28358 0.03840 24 3PZ 0.11959 0.05449 -0.34701 -0.00542 -0.69117 25 4XX -0.00595 -0.01552 0.01094 -0.02025 -0.00942 26 4YY -0.01898 0.03915 -0.00170 0.01214 0.02752 27 4ZZ -0.00678 -0.00917 0.00141 0.03423 0.00819 28 4XY -0.01458 -0.04162 -0.01519 0.02010 -0.00512 29 4XZ -0.01460 0.00765 0.02099 0.00397 -0.00567 30 4YZ -0.01277 -0.03243 -0.01291 -0.03675 0.00145 31 3 C 1S -0.01560 -0.00724 -0.05309 0.00446 -0.01017 32 2S -0.06230 0.23127 0.12384 0.14820 -0.21186 33 2PX 0.21212 0.38839 0.16983 -0.11867 0.05067 34 2PY -0.15271 0.01008 0.03930 -0.08005 0.12204 35 2PZ -0.00164 -0.07397 0.09146 0.01647 -0.24525 36 3S -0.01181 -0.30060 1.13687 -0.45224 0.77707 37 3PX -0.16945 -0.49218 0.11906 0.18142 0.01722 38 3PY 0.28994 0.00428 0.91158 0.28439 0.04019 39 3PZ 0.11898 0.05383 0.34738 -0.01032 0.69118 40 4XX -0.00597 -0.01552 -0.01097 -0.02038 0.00927 41 4YY -0.01897 0.03922 0.00180 0.01247 -0.02743 42 4ZZ -0.00679 -0.00916 -0.00148 0.03423 -0.00798 43 4XY 0.01461 0.04164 -0.01508 -0.02007 -0.00528 44 4XZ -0.01457 0.00769 -0.02099 0.00388 0.00569 45 4YZ 0.01279 0.03248 -0.01286 0.03675 0.00168 46 4 H 1S -0.04625 -0.16908 -0.00010 -0.05859 -0.00031 47 2S -0.04812 -0.08229 0.00012 -0.22644 -0.00099 48 5 H 1S 0.02093 0.11891 0.06609 0.15056 0.02275 49 2S 0.14229 -0.07752 -0.44062 0.11732 -0.13734 50 6 H 1S 0.02097 0.11907 -0.06600 0.15089 -0.02189 51 2S 0.14188 -0.07834 0.44069 0.11673 0.13823 52 7 H 1S -0.00965 0.13724 0.00021 0.04850 0.00014 53 2S -0.06545 0.09288 0.00012 0.11413 0.00039 54 8 O 1S 0.00684 0.00074 0.01249 -0.00458 0.00376 55 2S -0.08095 -0.16928 -0.09239 -0.00818 -0.00569 56 2PX -0.01553 0.07273 -0.00397 0.00811 -0.01594 57 2PY -0.16064 -0.18156 -0.28486 -0.08674 0.04940 58 2PZ 0.04315 -0.03398 0.05231 -0.04898 -0.06462 59 3S 0.26828 0.62379 0.39621 0.15645 -0.26954 60 3PX 0.03629 -0.03229 0.30847 -0.04076 0.14019 61 3PY 0.07459 0.20160 0.03574 0.04264 -0.05881 62 3PZ -0.05054 -0.15956 0.11005 -0.07134 0.05604 63 4XX -0.01515 -0.04564 0.02720 0.00317 -0.02931 64 4YY 0.01475 -0.00494 0.00374 0.00238 0.00242 65 4ZZ -0.01634 -0.05290 -0.02126 -0.01108 0.00316 66 4XY 0.00085 -0.00527 0.06191 -0.00513 0.01655 67 4XZ 0.02754 0.04371 0.04629 0.00023 -0.02623 68 4YZ -0.00171 -0.00881 0.01962 0.00624 -0.00074 69 9 O 1S 0.00685 0.00075 -0.01246 -0.00456 -0.00380 70 2S -0.08102 -0.16945 0.09203 -0.00829 0.00550 71 2PX -0.01558 0.07269 0.00407 0.00782 0.01601 72 2PY 0.16097 0.18204 -0.28438 0.08619 0.04999 73 2PZ 0.04323 -0.03392 -0.05233 -0.04966 0.06422 74 3S 0.26863 0.62443 -0.39515 0.15409 0.27115 75 3PX 0.03673 -0.03170 -0.30849 -0.03982 -0.14049 76 3PY -0.07464 -0.20163 0.03546 -0.04212 -0.05932 77 3PZ -0.05038 -0.15937 -0.11037 -0.07074 -0.05657 78 4XX -0.01512 -0.04561 -0.02726 0.00286 0.02928 79 4YY 0.01476 -0.00493 -0.00371 0.00239 -0.00240 80 4ZZ -0.01637 -0.05296 0.02119 -0.01112 -0.00329 81 4XY -0.00094 0.00515 0.06189 0.00498 0.01655 82 4XZ 0.02757 0.04376 -0.04614 -0.00010 0.02623 83 4YZ 0.00169 0.00879 0.01962 -0.00626 -0.00079 84 10 C 1S 0.00563 0.00196 0.00158 -0.01629 0.03643 85 2S -0.24003 0.12128 -0.02498 0.08055 0.12770 86 2PX 0.24182 -0.12795 -0.08471 -0.17252 -0.16706 87 2PY 0.09105 -0.12680 -0.01615 0.24931 0.30014 88 2PZ 0.05668 0.02595 0.08689 -0.04463 -0.04140 89 3S 0.30135 -0.10807 -0.15407 -0.03066 -0.75152 90 3PX -0.16649 0.13567 0.20791 0.08608 0.26224 91 3PY -0.12844 0.17965 -0.16437 -0.26538 -0.29246 92 3PZ -0.14621 -0.02205 0.23821 -0.02537 0.61211 93 4XX 0.00138 -0.00624 -0.00006 0.00776 -0.02762 94 4YY -0.04599 0.03449 -0.00233 -0.01871 0.06984 95 4ZZ 0.01633 0.00031 -0.00634 0.00421 0.01072 96 4XY -0.00380 0.00187 -0.00232 0.02932 -0.00339 97 4XZ 0.00861 -0.01234 0.00539 0.01510 0.02866 98 4YZ 0.03568 -0.00764 0.00002 0.03010 -0.00743 99 11 C 1S 0.00564 0.00194 -0.00155 -0.01599 -0.03655 100 2S -0.24009 0.12132 0.02491 0.08153 -0.12714 101 2PX 0.24176 -0.12807 0.08511 -0.17322 0.16560 102 2PY -0.09106 0.12680 -0.01583 -0.25133 0.29816 103 2PZ 0.05682 0.02600 -0.08676 -0.04520 0.04115 104 3S 0.30035 -0.10785 0.15434 -0.03705 0.75148 105 3PX -0.16609 0.13573 -0.20818 0.08783 -0.26161 106 3PY 0.12878 -0.17964 -0.16471 0.26748 -0.29023 107 3PZ -0.14515 -0.02219 -0.23848 -0.01982 -0.61242 108 4XX 0.00137 -0.00623 0.00004 0.00752 0.02768 109 4YY -0.04600 0.03450 0.00236 -0.01819 -0.06998 110 4ZZ 0.01633 0.00030 0.00637 0.00434 -0.01066 111 4XY 0.00377 -0.00184 -0.00229 -0.02933 -0.00365 112 4XZ 0.00859 -0.01232 -0.00538 0.01527 -0.02854 113 4YZ -0.03568 0.00765 0.00002 -0.03006 -0.00762 114 12 C 1S -0.00179 0.00642 0.01237 0.03625 -0.00176 115 2S -0.08185 0.08072 -0.01301 -0.00487 -0.09645 116 2PX 0.14757 0.04144 0.06981 -0.05092 0.06537 117 2PY -0.00059 0.05704 -0.00170 -0.18377 0.07550 118 2PZ -0.09247 -0.06491 -0.01902 0.08179 -0.32979 119 3S -0.22407 -0.11262 -0.40025 0.12575 -0.98682 120 3PX -0.20560 -0.20457 -0.15677 0.10544 -0.16633 121 3PY -0.25335 -0.02664 -0.21098 0.22231 -0.74774 122 3PZ 0.10077 0.20429 -0.23143 -0.34129 0.27098 123 4XX -0.01056 0.00347 -0.00585 -0.03082 0.03502 124 4YY 0.03742 -0.00008 0.00461 0.05811 -0.03418 125 4ZZ -0.04548 0.02381 0.00110 0.01581 -0.03987 126 4XY 0.02717 -0.00460 0.01739 -0.03794 0.04083 127 4XZ -0.03804 0.01313 -0.00015 0.04604 -0.04305 128 4YZ 0.00357 -0.02369 0.00345 0.01374 0.00837 129 13 C 1S 0.00372 -0.00177 -0.00776 -0.00970 0.00361 130 2S -0.16888 0.03830 0.02047 0.09893 -0.18332 131 2PX -0.24017 -0.03301 -0.04996 0.27674 -0.23534 132 2PY -0.06854 -0.12002 0.04376 -0.26246 -0.02426 133 2PZ -0.31524 0.21722 -0.03899 0.08154 -0.24385 134 3S 0.22551 -0.07232 0.06279 -0.36228 0.84299 135 3PX 0.27802 0.07864 0.11537 -0.36493 0.57112 136 3PY 0.09058 0.17280 0.08191 0.35724 0.36930 137 3PZ 0.34564 -0.29720 0.08831 -0.02709 0.64003 138 4XX -0.00568 0.04768 0.01015 0.00015 -0.01470 139 4YY -0.04003 -0.01671 -0.00320 -0.02778 0.00224 140 4ZZ 0.01967 -0.02374 -0.00547 0.01837 0.00930 141 4XY 0.00563 0.01680 -0.00018 0.01248 -0.00692 142 4XZ -0.02068 -0.00007 -0.00987 -0.00235 0.00232 143 4YZ 0.01679 -0.03146 0.00034 0.03904 -0.00742 144 14 C 1S 0.00370 -0.00177 0.00776 -0.00965 -0.00368 145 2S -0.16884 0.03828 -0.02065 0.09744 0.18394 146 2PX -0.24032 -0.03311 0.04952 0.27541 0.23724 147 2PY 0.06854 0.11992 0.04421 0.26270 -0.02241 148 2PZ -0.31518 0.21708 0.03886 0.07987 0.24431 149 3S 0.22577 -0.07219 -0.06264 -0.35578 -0.84544 150 3PX 0.27817 0.07891 -0.11470 -0.36161 -0.57354 151 3PY -0.09118 -0.17269 0.08118 -0.36036 0.36680 152 3PZ 0.34571 -0.29714 -0.08829 -0.02266 -0.63972 153 4XX -0.00569 0.04769 -0.01005 -0.00001 0.01473 154 4YY -0.04002 -0.01672 0.00307 -0.02772 -0.00246 155 4ZZ 0.01969 -0.02375 0.00547 0.01843 -0.00919 156 4XY -0.00563 -0.01682 -0.00019 -0.01243 -0.00702 157 4XZ -0.02068 -0.00010 0.00984 -0.00229 -0.00237 158 4YZ -0.01680 0.03146 0.00040 -0.03899 -0.00767 159 15 C 1S -0.00175 0.00641 -0.01239 0.03623 0.00202 160 2S -0.08173 0.08069 0.01313 -0.00576 0.09622 161 2PX 0.14750 0.04162 -0.06957 -0.05118 -0.06609 162 2PY 0.00057 -0.05708 -0.00197 0.18339 0.07679 163 2PZ -0.09251 -0.06495 0.01878 0.07947 0.33065 164 3S -0.22550 -0.11280 0.39963 0.11870 0.98791 165 3PX -0.20579 -0.20495 0.15602 0.10519 0.16735 166 3PY 0.25421 0.02680 -0.21033 -0.21689 -0.74881 167 3PZ 0.09993 0.20461 0.23204 -0.34026 -0.27378 168 4XX -0.01059 0.00347 0.00589 -0.03052 -0.03521 169 4YY 0.03747 -0.00009 -0.00461 0.05778 0.03454 170 4ZZ -0.04546 0.02380 -0.00112 0.01551 0.03997 171 4XY -0.02717 0.00457 0.01738 0.03774 0.04112 172 4XZ -0.03804 0.01313 0.00011 0.04572 0.04333 173 4YZ -0.00356 0.02369 0.00350 -0.01381 0.00825 174 16 H 1S 0.12775 -0.05419 -0.01347 0.12682 0.16261 175 2S -0.09571 0.02677 -0.10862 -0.04009 -0.09952 176 17 H 1S 0.12774 -0.05421 0.01349 0.12811 -0.16171 177 2S -0.09609 0.02677 0.10857 -0.04110 0.09927 178 18 H 1S 0.12411 -0.02878 0.01484 0.33828 -0.17838 179 2S -0.20991 0.09086 -0.04626 -0.05175 -0.22186 180 19 H 1S 0.14513 -0.15874 -0.01571 0.11093 0.09448 181 2S -0.08327 0.04440 -0.01426 0.02218 0.12937 182 20 H 1S 0.14516 -0.15876 0.01565 0.11157 -0.09371 183 2S -0.08318 0.04425 0.01416 0.02321 -0.12904 184 21 H 1S 0.12417 -0.02882 -0.01493 0.33691 0.18073 185 2S -0.21018 0.09087 0.04607 -0.05340 0.22117 186 22 H 1S 0.01838 0.14797 -0.02502 0.01393 0.05053 187 2S -0.03889 -0.08082 0.01896 -0.02896 -0.08276 188 23 H 1S 0.01842 0.14789 0.02530 0.01434 -0.05029 189 2S -0.03889 -0.08076 -0.01906 -0.02978 0.08255 76 77 78 79 80 V V V V V Eigenvalues -- 0.58249 0.58292 0.60597 0.62645 0.64669 1 1 C 1S -0.01337 -0.00033 -0.00394 -0.00910 -0.00001 2 2S 0.13392 0.00321 0.01479 0.00613 -0.00006 3 2PX -0.31946 -0.00796 -0.04702 -0.11418 -0.00013 4 2PY -0.00747 0.28170 -0.00004 0.00019 0.00399 5 2PZ -0.28020 -0.00679 -0.03459 -0.08441 -0.00003 6 3S -0.20415 -0.00483 0.07411 0.04458 0.00022 7 3PX 1.22942 0.03076 0.08615 0.44115 0.00066 8 3PY 0.01219 -0.46323 0.00007 -0.00039 -0.04086 9 3PZ 0.95406 0.02334 0.09796 0.31136 0.00024 10 4XX 0.02725 0.00067 -0.00284 0.01223 0.00001 11 4YY -0.03109 -0.00075 0.00297 0.02453 0.00002 12 4ZZ -0.03337 -0.00084 -0.00044 -0.05070 -0.00006 13 4XY -0.00009 0.00163 0.00000 0.00001 -0.00915 14 4XZ 0.03160 0.00082 0.00663 0.01390 0.00004 15 4YZ 0.00048 -0.02007 0.00000 0.00000 0.00020 16 2 C 1S -0.01656 -0.01976 -0.01706 -0.00681 -0.02230 17 2S -0.28850 -0.06676 -0.03851 -0.11542 -0.01615 18 2PX -0.14257 -0.41357 0.01952 0.05562 -0.07525 19 2PY 0.17939 -0.31710 0.18701 -0.12282 -0.33184 20 2PZ -0.13523 -0.13548 0.03307 -0.06736 -0.14282 21 3S 0.14993 0.38109 -0.12919 0.36543 -0.14319 22 3PX 0.41561 1.06211 -0.00349 0.00453 0.25069 23 3PY -0.46948 0.05268 -0.39721 0.31264 0.76161 24 3PZ 0.24706 0.11781 0.04087 -0.04641 0.13397 25 4XX -0.01847 0.02973 -0.01018 0.01019 0.04524 26 4YY -0.04715 -0.05461 -0.02621 0.01000 -0.06451 27 4ZZ 0.02098 0.02991 -0.00096 -0.03994 0.00353 28 4XY 0.03365 0.00005 -0.00220 0.00515 -0.00135 29 4XZ -0.02825 0.00375 -0.00236 -0.01020 -0.00387 30 4YZ 0.02332 0.01334 0.00916 0.05941 0.00989 31 3 C 1S -0.01759 0.01890 -0.01707 -0.00678 0.02228 32 2S -0.29141 0.05197 -0.03860 -0.11536 0.01564 33 2PX -0.16317 0.40598 0.01948 0.05590 0.07515 34 2PY -0.16284 -0.32577 -0.18690 0.12307 -0.33162 35 2PZ -0.14174 0.12855 0.03313 -0.06766 0.14258 36 3S 0.16968 -0.37272 -0.12891 0.36342 0.14445 37 3PX 0.46875 -1.03996 -0.00333 0.00344 -0.25028 38 3PY 0.46683 0.07616 0.39699 -0.31474 0.76097 39 3PZ 0.25260 -0.10549 0.04098 -0.04654 -0.13367 40 4XX -0.01694 -0.03058 -0.01018 0.01025 -0.04520 41 4YY -0.04990 0.05212 -0.02624 0.00996 0.06450 42 4ZZ 0.02246 -0.02885 -0.00095 -0.03996 -0.00363 43 4XY -0.03362 -0.00161 0.00220 -0.00515 -0.00139 44 4XZ -0.02805 -0.00517 -0.00236 -0.01022 0.00385 45 4YZ -0.02401 0.01214 -0.00918 -0.05940 0.00977 46 4 H 1S -0.23752 -0.00592 -0.02173 -0.21987 -0.00026 47 2S -0.56438 -0.01397 -0.08114 -0.10678 -0.00017 48 5 H 1S -0.07712 -0.11480 -0.04672 -0.30004 -0.19602 49 2S 0.34332 0.09282 0.19256 -0.04753 -0.13925 50 6 H 1S -0.08305 0.11069 -0.04676 -0.30017 0.19536 51 2S 0.34821 -0.07584 0.19264 -0.04830 0.13927 52 7 H 1S -0.20334 -0.00521 -0.03747 -0.10405 -0.00026 53 2S -0.10967 -0.00287 0.00852 -0.05189 -0.00012 54 8 O 1S 0.00073 -0.00085 0.00393 0.00280 -0.00559 55 2S -0.14642 0.07153 -0.02419 -0.12845 0.01173 56 2PX -0.03121 0.06608 0.01759 0.02358 0.08601 57 2PY -0.05322 -0.03491 -0.03973 0.12476 -0.05791 58 2PZ -0.12142 0.08067 0.00197 -0.03871 -0.05791 59 3S 0.41519 0.13200 0.05887 0.22938 0.23322 60 3PX 0.03006 -0.06815 -0.02936 -0.00900 -0.13491 61 3PY 0.09278 0.05132 -0.06801 0.04129 0.00776 62 3PZ 0.05031 -0.16577 -0.01201 0.04063 -0.02844 63 4XX -0.04537 0.04022 0.00667 -0.04045 0.03510 64 4YY -0.01111 0.01271 -0.00889 -0.03623 -0.01877 65 4ZZ -0.05821 0.03941 -0.00434 -0.04192 -0.00247 66 4XY 0.02452 -0.03531 -0.00069 0.02319 -0.00372 67 4XZ -0.02363 0.05803 0.01143 -0.00159 0.02439 68 4YZ 0.01726 -0.02116 -0.00408 0.00719 -0.00299 69 9 O 1S 0.00068 0.00090 0.00392 0.00281 0.00560 70 2S -0.14253 -0.07879 -0.02421 -0.12857 -0.01201 71 2PX -0.02780 -0.06756 0.01762 0.02367 -0.08609 72 2PY 0.05469 -0.03234 0.03972 -0.12465 -0.05826 73 2PZ -0.11719 -0.08659 0.00197 -0.03881 0.05786 74 3S 0.42080 -0.11135 0.05907 0.22948 -0.23306 75 3PX 0.02647 0.06962 -0.02948 -0.00890 0.13502 76 3PY -0.09523 0.04677 0.06799 -0.04118 0.00782 77 3PZ 0.04178 0.16826 -0.01205 0.04084 0.02866 78 4XX -0.04331 -0.04244 0.00666 -0.04042 -0.03521 79 4YY -0.01047 -0.01328 -0.00892 -0.03628 0.01869 80 4ZZ -0.05612 -0.04226 -0.00434 -0.04197 0.00239 81 4XY -0.02265 -0.03648 0.00069 -0.02323 -0.00377 82 4XZ -0.02071 -0.05916 0.01144 -0.00161 -0.02442 83 4YZ -0.01614 -0.02196 0.00409 -0.00721 -0.00301 84 10 C 1S -0.00495 -0.03431 -0.03174 -0.01272 0.05541 85 2S -0.13012 0.03094 -0.25537 -0.05664 -0.18093 86 2PX -0.27301 -0.23065 0.28196 -0.07748 0.04385 87 2PY 0.05178 0.00609 0.17032 0.15567 0.20114 88 2PZ 0.11016 0.03460 -0.37519 -0.06266 0.11214 89 3S -0.09509 0.45830 0.36792 0.53604 0.25913 90 3PX 0.24627 0.02866 -0.26719 -0.01754 0.05726 91 3PY -0.08192 0.24288 -0.10797 -0.23148 -0.45530 92 3PZ 0.02945 -0.70292 0.43451 -0.23797 0.19054 93 4XX 0.00679 0.01984 0.00898 0.02721 -0.03741 94 4YY -0.01998 -0.00711 -0.04866 -0.03035 0.04939 95 4ZZ -0.01842 -0.03071 -0.06216 -0.00618 0.02543 96 4XY 0.00827 -0.00537 -0.03207 -0.00824 -0.00421 97 4XZ -0.02574 0.00162 -0.07266 0.02848 0.02724 98 4YZ 0.00017 0.00212 0.00732 -0.02140 -0.01835 99 11 C 1S -0.00660 0.03405 -0.03174 -0.01258 -0.05545 100 2S -0.12845 -0.03753 -0.25543 -0.05691 0.18065 101 2PX -0.28434 0.21686 0.28199 -0.07764 -0.04405 102 2PY -0.05204 0.00407 -0.17031 -0.15632 0.20076 103 2PZ 0.11192 -0.02882 -0.37513 -0.06256 -0.11225 104 3S -0.07343 -0.46279 0.36795 0.53641 -0.25804 105 3PX 0.24797 -0.01615 -0.26718 -0.01709 -0.05724 106 3PY 0.07034 0.24587 0.10813 0.23250 -0.45469 107 3PZ -0.00435 0.70375 0.43454 -0.23725 -0.19097 108 4XX 0.00774 -0.01950 0.00900 0.02713 0.03748 109 4YY -0.02027 0.00617 -0.04870 -0.03020 -0.04949 110 4ZZ -0.01992 0.02974 -0.06216 -0.00612 -0.02547 111 4XY -0.00799 -0.00571 0.03205 0.00823 -0.00424 112 4XZ -0.02560 -0.00296 -0.07267 0.02856 -0.02722 113 4YZ -0.00027 0.00219 -0.00729 0.02144 -0.01832 114 12 C 1S -0.00869 -0.00959 0.02908 0.02168 0.02630 115 2S -0.08675 0.05517 -0.18628 0.03489 -0.02369 116 2PX -0.03626 0.31383 -0.00971 -0.32396 -0.17035 117 2PY -0.08790 0.13026 -0.06470 0.14514 -0.05229 118 2PZ -0.07264 0.06898 -0.13900 0.12631 -0.36223 119 3S 0.14959 0.30406 0.35849 -0.46914 0.01066 120 3PX 0.08242 -0.28391 0.07163 0.30951 0.15436 121 3PY 0.26268 0.04292 0.04278 -0.97338 0.04266 122 3PZ 0.22797 0.54620 -0.00854 -0.40691 0.12407 123 4XX 0.00090 -0.00079 0.00583 0.01251 -0.01638 124 4YY -0.00453 0.00989 -0.03167 -0.02123 0.03419 125 4ZZ -0.01240 -0.00596 0.03951 0.02513 0.01703 126 4XY 0.02226 0.02129 0.02104 -0.01569 -0.01089 127 4XZ -0.01211 -0.00619 0.05173 -0.02298 0.04414 128 4YZ 0.00278 -0.00995 0.01164 0.02273 0.01013 129 13 C 1S 0.00597 -0.00302 -0.01172 -0.00307 0.02003 130 2S -0.01011 0.03686 0.06997 -0.06111 -0.05945 131 2PX -0.00915 -0.09752 0.13845 -0.11857 0.17725 132 2PY 0.27792 0.03481 -0.09689 -0.27403 -0.27718 133 2PZ 0.03443 -0.05689 0.14588 -0.15855 0.13665 134 3S 0.25088 -0.11153 -0.03640 -0.09748 0.38165 135 3PX 0.01397 0.28300 -0.27159 0.31606 -0.48719 136 3PY -0.49064 -0.35670 0.07042 0.64221 0.56162 137 3PZ -0.10225 0.11402 -0.24100 0.47780 -0.39366 138 4XX -0.01908 0.01506 0.00729 0.02498 0.00748 139 4YY 0.05406 -0.00654 0.01429 -0.06548 0.03101 140 4ZZ -0.01849 -0.00088 -0.01550 0.01609 -0.01498 141 4XY 0.01090 0.00952 -0.01496 -0.03492 -0.00997 142 4XZ 0.01986 -0.01795 0.00465 -0.02939 0.03331 143 4YZ 0.00111 0.00669 -0.01441 -0.03397 -0.00656 144 14 C 1S 0.00580 0.00334 -0.01173 -0.00300 -0.02003 145 2S -0.00821 -0.03748 0.07003 -0.06159 0.05931 146 2PX -0.01407 0.09643 0.13853 -0.11854 -0.17775 147 2PY -0.27949 0.01990 0.09672 0.27498 -0.27674 148 2PZ 0.03144 0.05848 0.14592 -0.15837 -0.13699 149 3S 0.24506 0.12488 -0.03664 -0.09540 -0.38169 150 3PX 0.02809 -0.28147 -0.27192 0.31604 0.48846 151 3PY 0.50733 -0.33013 -0.07008 -0.64417 0.56040 152 3PZ -0.09600 -0.11927 -0.24099 0.47746 0.39458 153 4XX -0.01830 -0.01601 0.00732 0.02496 -0.00746 154 4YY 0.05365 0.00936 0.01427 -0.06541 -0.03111 155 4ZZ -0.01851 -0.00012 -0.01550 0.01609 0.01502 156 4XY -0.01134 0.00900 0.01496 0.03494 -0.00992 157 4XZ 0.01893 0.01897 0.00466 -0.02928 -0.03335 158 4YZ -0.00143 0.00668 0.01441 0.03398 -0.00645 159 15 C 1S -0.00912 0.00903 0.02909 0.02170 -0.02626 160 2S -0.08398 -0.05951 -0.18625 0.03486 0.02380 161 2PX -0.02035 -0.31498 -0.00982 -0.32440 0.16978 162 2PY 0.08134 0.13427 0.06475 -0.14506 -0.05260 163 2PZ -0.06943 -0.07279 -0.13892 0.12516 0.36219 164 3S 0.16307 -0.29589 0.35847 -0.46982 -0.01185 165 3PX 0.06755 0.28761 0.07179 0.31049 -0.15396 166 3PY -0.26359 0.02934 -0.04285 0.97367 0.04454 167 3PZ 0.25398 -0.53333 -0.00887 -0.40588 -0.12429 168 4XX 0.00086 0.00093 0.00581 0.01252 0.01640 169 4YY -0.00401 -0.01026 -0.03164 -0.02121 -0.03422 170 4ZZ -0.01270 0.00528 0.03952 0.02513 -0.01696 171 4XY -0.02332 0.02005 -0.02105 0.01566 -0.01090 172 4XZ -0.01240 0.00547 0.05173 -0.02293 -0.04420 173 4YZ -0.00229 -0.01002 -0.01167 -0.02276 0.01008 174 16 H 1S -0.05193 -0.08024 -0.31631 -0.09210 0.17382 175 2S -0.02187 0.21827 -0.00288 0.11517 -0.10969 176 17 H 1S -0.05570 0.07722 -0.31633 -0.09163 -0.17409 177 2S -0.01134 -0.21908 -0.00291 0.11492 0.10984 178 18 H 1S -0.04909 -0.01954 -0.06022 -0.04107 0.15374 179 2S 0.08791 0.05500 0.08307 -0.42039 -0.05249 180 19 H 1S -0.05025 0.00781 -0.15017 0.03697 -0.02381 181 2S -0.05408 -0.08973 -0.01948 0.23072 0.03262 182 20 H 1S -0.04974 -0.01059 -0.15024 0.03708 0.02380 183 2S -0.05820 0.08672 -0.01942 0.23102 -0.03210 184 21 H 1S -0.04999 0.01625 -0.06017 -0.04090 -0.15385 185 2S 0.09018 -0.05002 0.08308 -0.42055 0.05167 186 22 H 1S -0.04339 -0.01175 -0.09632 0.10372 -0.02478 187 2S 0.00399 0.09294 -0.08778 0.14029 0.04376 188 23 H 1S -0.04388 0.00938 -0.09634 0.10370 0.02510 189 2S 0.00865 -0.09254 -0.08764 0.14001 -0.04334 81 82 83 84 85 V V V V V Eigenvalues -- 0.65172 0.68027 0.69179 0.72548 0.73816 1 1 C 1S 0.00000 -0.00001 0.00618 0.02052 0.00000 2 2S 0.00000 0.00013 -0.09209 0.00946 0.00005 3 2PX -0.00001 0.00005 -0.01972 -0.03798 0.00009 4 2PY 0.01460 0.05936 0.00005 0.00004 0.04076 5 2PZ -0.00005 -0.00026 0.15456 0.04671 -0.00031 6 3S 0.00004 -0.00006 0.06241 -0.10402 0.00015 7 3PX 0.00017 -0.00038 0.30988 -0.02999 -0.00082 8 3PY -0.01182 -0.09560 -0.00020 -0.00020 -0.17802 9 3PZ 0.00023 0.00073 -0.41067 -0.24259 0.00108 10 4XX 0.00000 0.00001 0.00403 -0.01179 0.00011 11 4YY -0.00001 0.00004 -0.02019 -0.00831 0.00005 12 4ZZ 0.00000 -0.00005 0.01102 0.04669 -0.00012 13 4XY 0.00649 0.01356 0.00002 -0.00001 -0.00510 14 4XZ 0.00002 -0.00008 0.05212 0.01091 -0.00020 15 4YZ 0.00623 -0.00341 -0.00001 -0.00001 -0.00592 16 2 C 1S 0.00299 0.01234 0.01253 0.01722 -0.00358 17 2S 0.14482 -0.01065 -0.24295 0.17786 -0.30960 18 2PX 0.25099 0.24588 -0.00215 0.08614 -0.33615 19 2PY -0.09210 0.03604 -0.19370 0.06009 0.35323 20 2PZ 0.00402 -0.02719 -0.30345 -0.10723 0.10853 21 3S -0.82826 -0.15690 0.58302 -0.73179 1.81422 22 3PX -0.69220 -0.66945 0.20322 -0.10433 0.96944 23 3PY 0.46542 -0.11441 0.42037 -0.34550 -1.05977 24 3PZ -0.46800 -0.05583 0.52411 -0.00405 0.36028 25 4XX 0.01585 -0.02132 0.02829 -0.00630 -0.02778 26 4YY -0.01918 0.00453 -0.00308 0.01201 0.05512 27 4ZZ 0.00201 0.00775 -0.03119 0.02418 -0.01518 28 4XY -0.00551 -0.00003 0.01238 -0.04182 0.01511 29 4XZ -0.01721 -0.01095 0.01006 -0.00442 0.00241 30 4YZ 0.00196 -0.00789 -0.01282 -0.01985 0.00184 31 3 C 1S -0.00300 -0.01238 0.01250 0.01721 0.00354 32 2S -0.14494 0.01117 -0.24274 0.17850 0.30945 33 2PX -0.25115 -0.24592 -0.00250 0.08683 0.33636 34 2PY -0.09224 0.03570 0.19403 -0.05945 0.35313 35 2PZ -0.00384 0.02808 -0.30373 -0.10780 -0.10821 36 3S 0.82833 0.15620 0.58322 -0.73458 -1.81372 37 3PX 0.69234 0.66885 0.20455 -0.10579 -0.96938 38 3PY 0.46571 -0.11392 -0.42036 0.34415 -1.05995 39 3PZ 0.46797 0.05432 0.52472 -0.00336 -0.36098 40 4XX -0.01588 0.02123 0.02841 -0.00621 0.02789 41 4YY 0.01915 -0.00451 -0.00310 0.01193 -0.05517 42 4ZZ -0.00198 -0.00768 -0.03121 0.02419 0.01511 43 4XY -0.00553 -0.00004 -0.01235 0.04186 0.01498 44 4XZ 0.01722 0.01092 0.01009 -0.00442 -0.00256 45 4YZ 0.00197 -0.00797 0.01280 0.01983 0.00158 46 4 H 1S -0.00005 -0.00033 0.13338 0.27278 -0.00072 47 2S -0.00018 -0.00006 0.03663 -0.00132 0.00021 48 5 H 1S -0.03789 0.14230 0.09288 0.15546 0.00420 49 2S -0.30775 -0.04310 -0.05787 0.10465 0.30483 50 6 H 1S 0.03784 -0.14280 0.09246 0.15533 -0.00540 51 2S 0.30798 0.04302 -0.05752 0.10493 -0.30415 52 7 H 1S -0.00009 0.00023 -0.20243 0.11877 0.00074 53 2S 0.00003 0.00024 -0.17298 -0.04197 0.00001 54 8 O 1S 0.00306 0.00533 0.00255 -0.01049 -0.00588 55 2S 0.08950 0.08634 0.03193 0.03916 -0.05287 56 2PX -0.07764 -0.11940 -0.13670 0.13292 0.06780 57 2PY 0.03027 0.05697 0.09928 -0.07884 -0.01595 58 2PZ 0.01275 0.13653 0.09697 -0.01334 -0.01211 59 3S -0.51389 -0.45958 -0.39398 0.21396 0.50722 60 3PX 0.13513 0.12445 0.21873 -0.22032 -0.19583 61 3PY -0.08225 -0.06042 -0.05751 0.06004 0.10727 62 3PZ 0.06448 -0.00472 0.05030 -0.05654 -0.12980 63 4XX 0.01618 0.00966 -0.03326 0.01994 -0.01820 64 4YY 0.02504 0.03821 0.02549 0.01240 0.00104 65 4ZZ 0.01863 0.02233 0.01080 -0.00368 -0.02292 66 4XY 0.00929 0.00119 0.00984 -0.00300 -0.02225 67 4XZ -0.01857 -0.00567 -0.04165 -0.00040 0.02498 68 4YZ 0.02210 0.01684 0.00350 -0.02442 -0.03994 69 9 O 1S -0.00306 -0.00533 0.00254 -0.01048 0.00592 70 2S -0.08960 -0.08656 0.03167 0.03913 0.05302 71 2PX 0.07765 0.11974 -0.13634 0.13291 -0.06775 72 2PY 0.03025 0.05706 -0.09914 0.07876 -0.01616 73 2PZ -0.01281 -0.13682 0.09657 -0.01343 0.01181 74 3S 0.51411 0.46068 -0.39273 0.21363 -0.50799 75 3PX -0.13513 -0.12489 0.21843 -0.22014 0.19604 76 3PY -0.08223 -0.06057 0.05727 -0.05991 0.10763 77 3PZ -0.06447 0.00459 0.05048 -0.05625 0.12977 78 4XX -0.01618 -0.00961 -0.03327 0.01997 0.01822 79 4YY -0.02508 -0.03834 0.02537 0.01236 -0.00105 80 4ZZ -0.01866 -0.02239 0.01072 -0.00369 0.02310 81 4XY 0.00928 0.00120 -0.00983 0.00297 -0.02224 82 4XZ 0.01855 0.00576 -0.04165 -0.00046 -0.02486 83 4YZ 0.02210 0.01682 -0.00348 0.02435 -0.04007 84 10 C 1S 0.02711 -0.01106 0.00305 -0.00260 0.01284 85 2S -0.03210 -0.07450 -0.11119 -0.06393 -0.01153 86 2PX -0.20972 -0.42541 0.03864 0.10079 -0.28277 87 2PY 0.11696 -0.02748 0.03268 0.01862 0.22098 88 2PZ 0.17582 0.32683 -0.09907 -0.03093 0.05336 89 3S 0.27780 0.34007 -0.06798 -0.21010 0.31316 90 3PX 0.34129 0.67921 0.04727 -0.30848 0.49915 91 3PY -0.37600 -0.37680 0.06208 -0.11398 -0.00477 92 3PZ -0.24918 -0.65737 0.30769 0.15465 -0.61345 93 4XX -0.00584 0.00643 0.00542 0.00327 -0.00993 94 4YY 0.02397 0.00065 -0.01210 -0.01481 0.02907 95 4ZZ 0.01608 -0.01298 -0.00245 -0.00505 0.00719 96 4XY -0.00469 -0.00627 -0.00838 -0.00299 0.00715 97 4XZ 0.04814 0.00096 -0.02596 -0.00396 0.00672 98 4YZ 0.00858 -0.00432 0.05509 0.02042 0.01714 99 11 C 1S -0.02712 0.01105 0.00311 -0.00263 -0.01276 100 2S 0.03206 0.07486 -0.11111 -0.06385 0.01142 101 2PX 0.20963 0.42528 0.04017 0.10168 0.28337 102 2PY 0.11690 -0.02759 -0.03272 -0.01817 0.22154 103 2PZ -0.17571 -0.32656 -0.10007 -0.03128 -0.05291 104 3S -0.27824 -0.33962 -0.06878 -0.21127 -0.31175 105 3PX -0.34115 -0.67944 0.04476 -0.30992 -0.49940 106 3PY -0.37571 -0.37629 -0.06254 0.11388 -0.00633 107 3PZ 0.24923 0.65625 0.31052 0.15673 0.61294 108 4XX 0.00584 -0.00644 0.00538 0.00331 0.00982 109 4YY -0.02397 -0.00062 -0.01210 -0.01487 -0.02896 110 4ZZ -0.01610 0.01300 -0.00240 -0.00507 -0.00713 111 4XY -0.00472 -0.00629 0.00836 0.00300 0.00716 112 4XZ -0.04814 -0.00087 -0.02599 -0.00400 -0.00667 113 4YZ 0.00862 -0.00415 -0.05507 -0.02038 0.01721 114 12 C 1S 0.01398 0.00840 0.01429 -0.00262 0.00058 115 2S -0.21851 -0.01719 -0.19808 0.20506 0.02552 116 2PX 0.26821 -0.02125 -0.00030 -0.60184 -0.31890 117 2PY -0.18283 0.00801 -0.30004 -0.00481 -0.13200 118 2PZ -0.06344 0.03468 0.04353 -0.05508 0.20429 119 3S 0.74025 0.24271 0.43111 -0.65599 0.46773 120 3PX -0.39094 0.13927 -0.38431 1.28460 0.57475 121 3PY 0.61131 0.01575 0.67450 0.02802 0.44730 122 3PZ -0.24605 -0.38571 0.09284 0.44633 0.09930 123 4XX -0.00165 -0.01033 -0.01112 -0.01098 0.01419 124 4YY 0.01559 0.00516 0.03445 0.03788 -0.00756 125 4ZZ -0.01440 0.00484 -0.01712 -0.00585 0.01527 126 4XY 0.00391 0.02111 0.01558 -0.00187 -0.02190 127 4XZ 0.03873 0.02206 -0.00293 -0.00522 0.01396 128 4YZ -0.01260 0.02805 -0.00584 0.01373 -0.01532 129 13 C 1S -0.03341 0.01268 0.00233 0.02057 -0.00230 130 2S 0.36311 -0.14245 -0.06166 -0.07650 0.02990 131 2PX 0.18195 -0.05329 -0.11956 -0.02714 0.17466 132 2PY 0.43130 -0.38024 -0.03978 0.27251 0.05935 133 2PZ 0.18942 -0.00924 0.21932 -0.14497 0.11666 134 3S -1.35393 0.49394 -0.19806 0.88284 -0.04626 135 3PX -0.73068 0.17932 0.18225 0.18333 -0.57384 136 3PY -1.10546 1.17808 0.02674 -0.60429 -0.56018 137 3PZ -0.70793 0.22709 -0.55628 0.47711 -0.49063 138 4XX 0.00855 -0.02163 0.02303 0.02159 0.01854 139 4YY -0.03525 0.03474 -0.01657 0.01567 -0.00758 140 4ZZ 0.01895 -0.01535 -0.02918 -0.00282 -0.01239 141 4XY 0.00595 -0.00598 0.08189 -0.00066 0.00121 142 4XZ -0.00441 -0.02043 -0.01862 0.04493 0.02130 143 4YZ 0.00851 0.00060 -0.01213 -0.02207 -0.00441 144 14 C 1S 0.03342 -0.01269 0.00232 0.02057 0.00220 145 2S -0.36312 0.14256 -0.06149 -0.07666 -0.02995 146 2PX -0.18197 0.05339 -0.11954 -0.02783 -0.17370 147 2PY 0.43116 -0.38021 0.03894 -0.27250 0.05996 148 2PZ -0.18939 0.00853 0.21901 -0.14538 -0.11613 149 3S 1.35438 -0.49368 -0.19886 0.88321 0.04433 150 3PX 0.73080 -0.17928 0.18209 0.18547 0.57062 151 3PY -1.10531 1.17775 -0.02438 0.60333 -0.56100 152 3PZ 0.70762 -0.22522 -0.55603 0.47870 0.48838 153 4XX -0.00855 0.02158 0.02301 0.02157 -0.01874 154 4YY 0.03528 -0.03474 -0.01662 0.01567 0.00761 155 4ZZ -0.01895 0.01542 -0.02911 -0.00280 0.01238 156 4XY 0.00598 -0.00576 -0.08189 0.00066 0.00114 157 4XZ 0.00444 0.02044 -0.01860 0.04489 -0.02135 158 4YZ 0.00855 0.00057 0.01216 0.02205 -0.00467 159 15 C 1S -0.01400 -0.00843 0.01426 -0.00265 -0.00062 160 2S 0.21860 0.01780 -0.19790 0.20492 -0.02651 161 2PX -0.26807 0.02137 -0.00008 -0.60102 0.32018 162 2PY -0.18290 0.00704 0.30010 0.00457 -0.13131 163 2PZ 0.06313 -0.03480 0.04300 -0.05564 -0.20274 164 3S -0.74028 -0.24432 0.42920 -0.65746 -0.46501 165 3PX 0.39118 -0.13862 -0.38529 1.28355 -0.57745 166 3PY 0.61115 0.01826 -0.67419 -0.02694 0.44518 167 3PZ 0.24692 0.38528 0.09395 0.44627 -0.10306 168 4XX 0.00165 0.01039 -0.01114 -0.01104 -0.01412 169 4YY -0.01562 -0.00529 0.03445 0.03787 0.00746 170 4ZZ 0.01440 -0.00478 -0.01714 -0.00591 -0.01537 171 4XY 0.00389 0.02115 -0.01550 0.00184 -0.02188 172 4XZ -0.03874 -0.02204 -0.00301 -0.00529 -0.01399 173 4YZ -0.01259 0.02803 0.00587 -0.01376 -0.01516 174 16 H 1S 0.12510 -0.04836 0.07855 -0.01064 0.11915 175 2S -0.07863 0.20217 -0.22937 -0.01096 0.02301 176 17 H 1S -0.12520 0.04817 0.07867 -0.01090 -0.11862 177 2S 0.07864 -0.20146 -0.23005 -0.01117 -0.02330 178 18 H 1S 0.00803 0.11787 0.09510 0.08238 -0.11929 179 2S 0.08411 -0.02870 0.18097 -0.03248 0.15615 180 19 H 1S -0.08933 0.09952 -0.11471 0.01186 -0.17255 181 2S -0.27921 0.27625 -0.11279 0.12588 -0.24156 182 20 H 1S 0.08925 -0.09918 -0.11472 0.01230 0.17240 183 2S 0.27917 -0.27586 -0.11317 0.12647 0.24023 184 21 H 1S -0.00815 -0.11819 0.09485 0.08255 0.11886 185 2S -0.08398 0.02801 0.18106 -0.03300 -0.15501 186 22 H 1S 0.16699 -0.09477 0.26495 0.14307 -0.00058 187 2S 0.29328 -0.23780 -0.07213 -0.08412 0.29234 188 23 H 1S -0.16703 0.09410 0.26518 0.14314 -0.00047 189 2S -0.29321 0.23816 -0.07181 -0.08484 -0.29322 86 87 88 89 90 V V V V V Eigenvalues -- 0.74710 0.76305 0.80487 0.81302 0.82473 1 1 C 1S -0.01032 -0.01306 -0.00003 -0.03643 0.04835 2 2S -0.06037 0.09794 -0.00002 -0.29480 0.17744 3 2PX -0.10454 0.07461 0.00019 0.33827 0.11461 4 2PY -0.00005 0.00003 0.00340 -0.00005 0.00010 5 2PZ 0.25451 -0.04929 -0.00018 -0.54353 -0.68850 6 3S 0.01773 -0.15524 0.00008 0.67987 -0.44908 7 3PX 0.66030 -0.20964 -0.00027 -0.61438 -0.35233 8 3PY -0.00018 -0.00020 -0.07791 0.00009 -0.00017 9 3PZ -0.78180 0.14742 0.00052 1.32445 1.42444 10 4XX -0.05436 -0.01377 -0.00003 -0.05376 -0.04516 11 4YY -0.05373 0.03192 -0.00001 -0.02644 0.01360 12 4ZZ 0.06083 -0.01820 -0.00001 0.01000 0.11160 13 4XY -0.00003 0.00000 0.01157 -0.00001 0.00000 14 4XZ 0.11364 -0.00895 0.00002 0.06817 0.07699 15 4YZ -0.00004 -0.00001 0.01394 -0.00002 0.00001 16 2 C 1S 0.00483 -0.00630 -0.00772 0.00235 -0.02179 17 2S -0.13240 0.14606 0.06501 0.03730 0.01826 18 2PX -0.01133 -0.16350 0.14938 -0.09585 -0.02927 19 2PY 0.03004 -0.09244 -0.45781 0.11453 -0.01707 20 2PZ -0.02739 0.20278 0.16812 -0.02382 -0.01187 21 3S 0.12931 0.23847 -1.02522 -0.13300 0.06222 22 3PX -0.12304 0.10910 -0.61652 0.23548 0.04035 23 3PY -0.12572 0.32671 1.70507 -0.30873 0.11614 24 3PZ 0.06536 -0.18813 -0.36401 0.14829 -0.05644 25 4XX -0.01216 -0.02364 0.01205 0.02514 -0.04622 26 4YY -0.02126 0.03135 -0.07976 -0.01739 0.01782 27 4ZZ 0.01804 0.00365 0.02497 0.02676 -0.01472 28 4XY -0.07007 0.03959 -0.00311 0.00068 0.00225 29 4XZ 0.02711 0.02691 0.01693 0.05700 -0.05348 30 4YZ -0.05111 -0.01239 -0.01775 -0.02227 0.02973 31 3 C 1S 0.00482 -0.00630 0.00771 0.00234 -0.02179 32 2S -0.13130 0.14719 -0.06509 0.03770 0.01811 33 2PX -0.01040 -0.16255 -0.14958 -0.09567 -0.02920 34 2PY -0.02895 0.09389 -0.45790 -0.11392 0.01691 35 2PZ -0.02796 0.20280 -0.16801 -0.02382 -0.01179 36 3S 0.12393 0.23153 1.02576 -0.13455 0.06243 37 3PX -0.12529 0.10584 0.61670 0.23489 0.04000 38 3PY 0.12286 -0.33163 1.70512 0.30719 -0.11598 39 3PZ 0.06517 -0.19041 0.36453 0.14836 -0.05685 40 4XX -0.01206 -0.02354 -0.01201 0.02515 -0.04626 41 4YY -0.02142 0.03109 0.07972 -0.01749 0.01784 42 4ZZ 0.01810 0.00374 -0.02495 0.02685 -0.01475 43 4XY 0.07011 -0.03955 -0.00319 -0.00067 -0.00225 44 4XZ 0.02715 0.02691 -0.01689 0.05703 -0.05349 45 4YZ 0.05111 0.01243 -0.01767 0.02228 -0.02973 46 4 H 1S 0.32968 -0.14092 -0.00015 0.00639 0.76028 47 2S -0.03544 0.06896 -0.00029 -1.06542 -1.32234 48 5 H 1S 0.30464 0.03154 0.15998 0.11621 -0.23243 49 2S -0.30863 -0.22451 -0.76548 0.03722 0.12778 50 6 H 1S 0.30463 0.03154 -0.15988 0.11654 -0.23255 51 2S -0.30902 -0.22649 0.76558 0.03676 0.12762 52 7 H 1S -0.42982 -0.10562 -0.00033 -0.53909 -0.10296 53 2S -0.18985 0.23705 0.00050 1.03300 1.09504 54 8 O 1S -0.01074 0.00577 -0.00410 0.00802 -0.00381 55 2S -0.03469 -0.02272 0.03040 -0.18171 0.17770 56 2PX -0.04322 -0.07594 0.01783 -0.19297 0.17547 57 2PY -0.16255 0.08084 0.01314 0.04404 -0.02569 58 2PZ 0.07626 0.00926 -0.00096 -0.07610 0.20053 59 3S 0.25940 -0.07704 -0.13746 0.00602 -0.14721 60 3PX -0.05338 0.11310 -0.10001 0.26629 -0.11867 61 3PY 0.19196 -0.03875 -0.12413 -0.23166 0.13590 62 3PZ 0.04953 0.02459 -0.02612 -0.06358 -0.31855 63 4XX -0.00699 0.00824 0.01899 -0.04725 0.07345 64 4YY 0.02044 -0.01748 -0.02970 -0.06185 0.06064 65 4ZZ -0.04618 -0.01045 0.01716 -0.05534 0.03645 66 4XY -0.01374 0.00857 0.03108 -0.02250 0.03533 67 4XZ -0.03080 0.00717 -0.00348 -0.03575 -0.00760 68 4YZ -0.03920 0.01435 0.01023 -0.03352 -0.02402 69 9 O 1S -0.01074 0.00578 0.00411 0.00802 -0.00381 70 2S -0.03456 -0.02242 -0.03050 -0.18165 0.17773 71 2PX -0.04334 -0.07617 -0.01820 -0.19303 0.17549 72 2PY 0.16245 -0.08086 0.01315 -0.04404 0.02566 73 2PZ 0.07633 0.00929 0.00095 -0.07597 0.20044 74 3S 0.25836 -0.07909 0.13722 0.00576 -0.14746 75 3PX -0.05295 0.11378 0.10051 0.26620 -0.11857 76 3PY -0.19173 0.03917 -0.12395 0.23177 -0.13584 77 3PZ 0.04980 0.02493 0.02613 -0.06365 -0.31841 78 4XX -0.00695 0.00834 -0.01903 -0.04726 0.07343 79 4YY 0.02039 -0.01747 0.02964 -0.06191 0.06064 80 4ZZ -0.04613 -0.01033 -0.01717 -0.05527 0.03648 81 4XY 0.01369 -0.00867 0.03110 0.02249 -0.03532 82 4XZ -0.03088 0.00710 0.00348 -0.03575 -0.00761 83 4YZ 0.03911 -0.01448 0.01024 0.03348 0.02401 84 10 C 1S -0.01223 -0.02001 -0.02025 0.01432 0.00355 85 2S 0.02247 0.21868 0.05094 -0.07744 -0.04136 86 2PX -0.22163 -0.07122 -0.06542 0.17866 -0.09723 87 2PY 0.11417 0.16115 0.17417 -0.23637 -0.00288 88 2PZ 0.05024 -0.20243 0.02545 -0.05906 -0.06323 89 3S 0.27093 -0.95347 0.57505 0.97319 -0.19674 90 3PX 0.17103 0.23227 0.28370 -0.25641 0.19267 91 3PY -0.25443 -0.45409 -0.64297 0.65143 -0.08958 92 3PZ -0.39498 0.45551 -0.66261 -0.05407 0.20485 93 4XX 0.02256 0.02450 0.00099 -0.04550 0.00855 94 4YY -0.01613 -0.00377 0.02837 0.01696 -0.00639 95 4ZZ -0.00170 -0.02144 -0.02644 0.02665 -0.00918 96 4XY -0.00058 0.02102 0.00255 -0.02249 0.01100 97 4XZ -0.00214 0.00217 -0.01637 0.00746 0.01045 98 4YZ -0.05004 0.05565 -0.00008 -0.02726 0.02495 99 11 C 1S -0.01224 -0.02004 0.02024 0.01429 0.00356 100 2S 0.02246 0.21863 -0.05085 -0.07749 -0.04130 101 2PX -0.22090 -0.07074 0.06561 0.17902 -0.09721 102 2PY -0.11372 -0.16055 0.17430 0.23571 0.00323 103 2PZ 0.05001 -0.20224 -0.02564 -0.05886 -0.06315 104 3S 0.27044 -0.95291 -0.57490 0.97554 -0.19725 105 3PX 0.16961 0.23138 -0.28382 -0.25780 0.19287 106 3PY 0.25434 0.45427 -0.64347 -0.64896 0.08855 107 3PZ -0.39314 0.45542 0.66307 -0.05611 0.20496 108 4XX 0.02258 0.02450 -0.00100 -0.04548 0.00854 109 4YY -0.01618 -0.00382 -0.02833 0.01703 -0.00643 110 4ZZ -0.00172 -0.02143 0.02639 0.02659 -0.00914 111 4XY 0.00058 -0.02102 0.00260 0.02250 -0.01100 112 4XZ -0.00213 0.00216 0.01636 0.00746 0.01045 113 4YZ 0.05010 -0.05560 -0.00007 0.02726 -0.02494 114 12 C 1S 0.01330 0.00255 -0.01210 -0.01069 -0.00456 115 2S 0.02125 0.13467 0.15487 0.27172 -0.12668 116 2PX 0.05379 0.03419 -0.33998 -0.02893 0.08309 117 2PY 0.28854 0.10246 0.08665 0.12314 -0.03056 118 2PZ -0.05057 -0.55717 0.16209 0.18832 -0.06251 119 3S -0.25750 0.13562 -0.58167 -0.73660 0.49372 120 3PX -0.13848 0.12751 1.21140 0.01521 -0.14547 121 3PY -1.04203 0.01043 -0.02298 -0.13600 0.10998 122 3PZ -0.15722 1.26048 0.06891 -0.78497 0.23199 123 4XX 0.01097 -0.03175 -0.02418 -0.00880 0.00130 124 4YY -0.03194 0.02716 0.03336 0.01841 -0.01714 125 4ZZ 0.01943 0.03467 -0.01514 -0.00201 0.00396 126 4XY 0.00142 0.00032 0.01275 -0.00437 0.00287 127 4XZ 0.00292 0.00950 -0.01782 0.00128 -0.00678 128 4YZ 0.00555 0.04398 0.00465 -0.01690 0.00794 129 13 C 1S -0.00491 0.02120 0.00063 0.00547 -0.00248 130 2S 0.06889 0.08077 0.01314 0.05601 0.04195 131 2PX -0.04976 -0.18905 0.01366 -0.01729 0.02767 132 2PY -0.14827 0.13661 0.22721 -0.00296 -0.03276 133 2PZ -0.05479 -0.02899 -0.38735 -0.06978 -0.03279 134 3S -0.26739 0.14653 -0.07898 -0.35902 -0.14347 135 3PX 0.21950 0.65330 0.22947 -0.01028 -0.03123 136 3PY 0.45895 -0.15133 -1.04897 0.17420 0.05956 137 3PZ 0.30511 0.14093 1.30872 0.19107 -0.01592 138 4XX 0.00635 0.02779 0.04701 0.02604 0.00366 139 4YY -0.01688 0.00219 -0.01877 -0.00962 0.00596 140 4ZZ 0.01474 0.00977 -0.02142 -0.00795 -0.00605 141 4XY -0.04704 0.00065 0.00240 -0.00568 0.01018 142 4XZ -0.01870 0.00573 0.01296 -0.00607 -0.01202 143 4YZ -0.02502 -0.04248 -0.01032 -0.00553 -0.01619 144 14 C 1S -0.00491 0.02120 -0.00060 0.00547 -0.00248 145 2S 0.06882 0.08088 -0.01305 0.05606 0.04200 146 2PX -0.05032 -0.18934 -0.01367 -0.01752 0.02768 147 2PY 0.14832 -0.13640 0.22708 0.00287 0.03273 148 2PZ -0.05483 -0.02910 0.38744 -0.06983 -0.03288 149 3S -0.26740 0.14567 0.07846 -0.35999 -0.14343 150 3PX 0.22144 0.65400 -0.22976 -0.00963 -0.03125 151 3PY -0.45982 0.15002 -1.04878 -0.17354 -0.05948 152 3PZ 0.30564 0.14104 -1.30898 0.19099 -0.01550 153 4XX 0.00635 0.02776 -0.04699 0.02612 0.00361 154 4YY -0.01691 0.00220 0.01875 -0.00964 0.00597 155 4ZZ 0.01476 0.00979 0.02144 -0.00803 -0.00599 156 4XY 0.04703 -0.00066 0.00247 0.00566 -0.01016 157 4XZ -0.01873 0.00568 -0.01296 -0.00612 -0.01201 158 4YZ 0.02500 0.04246 -0.01036 0.00553 0.01620 159 15 C 1S 0.01330 0.00256 0.01208 -0.01071 -0.00455 160 2S 0.02110 0.13439 -0.15443 0.27165 -0.12667 161 2PX 0.05458 0.03473 0.34005 -0.02902 0.08310 162 2PY -0.28899 -0.10259 0.08668 -0.12311 0.03060 163 2PZ -0.05118 -0.55764 -0.16226 0.18864 -0.06276 164 3S -0.25866 0.13639 0.58082 -0.73544 0.49355 165 3PX -0.13977 0.12621 -1.21191 0.01530 -0.14533 166 3PY 1.04336 -0.01068 -0.02344 0.13491 -0.10992 167 3PZ -0.15687 1.26029 -0.06864 -0.78507 0.23241 168 4XX 0.01092 -0.03181 0.02417 -0.00887 0.00133 169 4YY -0.03189 0.02720 -0.03337 0.01847 -0.01716 170 4ZZ 0.01937 0.03466 0.01521 -0.00202 0.00396 171 4XY -0.00150 -0.00036 0.01275 0.00432 -0.00287 172 4XZ 0.00287 0.00948 0.01781 0.00126 -0.00678 173 4YZ -0.00556 -0.04403 0.00464 0.01691 -0.00798 174 16 H 1S -0.15949 -0.03591 -0.01151 0.02833 0.08463 175 2S 0.32048 -0.11225 0.43475 -0.21059 -0.17845 176 17 H 1S -0.15980 -0.03617 0.01129 0.02823 0.08459 177 2S 0.32033 -0.11189 -0.43502 -0.20896 -0.17876 178 18 H 1S -0.03189 0.13855 0.02173 0.04557 -0.05990 179 2S -0.43259 -0.05327 -0.10111 0.00537 0.03189 180 19 H 1S 0.01803 0.08861 -0.17656 -0.00363 -0.05371 181 2S 0.26080 0.15170 0.54931 0.21721 0.07953 182 20 H 1S 0.01840 0.08896 0.17688 -0.00383 -0.05357 183 2S 0.26105 0.15205 -0.54950 0.21732 0.07963 184 21 H 1S -0.03153 0.13901 -0.02181 0.04560 -0.05988 185 2S -0.43314 -0.05334 0.10180 0.00564 0.03196 186 22 H 1S -0.05677 0.24708 -0.19030 0.11720 0.02688 187 2S 0.20411 0.20508 0.36174 -0.02032 -0.04375 188 23 H 1S -0.05682 0.24708 0.19039 0.11691 0.02704 189 2S 0.20331 0.20457 -0.36147 -0.02031 -0.04386 91 92 93 94 95 V V V V V Eigenvalues -- 0.83567 0.84780 0.84911 0.85910 0.86660 1 1 C 1S 0.00003 -0.02401 -0.00019 0.02832 -0.00004 2 2S -0.00019 0.31806 0.00282 -0.59394 0.00082 3 2PX -0.00020 0.19473 0.00166 -0.21486 0.00031 4 2PY 0.00071 0.00003 -0.00219 0.00001 -0.00930 5 2PZ 0.00013 -0.19850 -0.00207 -0.11750 0.00007 6 3S 0.00046 -0.61879 -0.00562 1.22436 -0.00166 7 3PX 0.00026 -0.53411 -0.00464 0.49912 -0.00077 8 3PY 0.00706 0.00100 -0.09530 0.00012 0.00543 9 3PZ -0.00015 0.28916 0.00334 0.49515 -0.00059 10 4XX 0.00004 -0.06547 -0.00055 0.07534 -0.00011 11 4YY -0.00002 0.06319 0.00051 -0.11122 0.00015 12 4ZZ 0.00000 0.01434 0.00016 -0.00163 0.00002 13 4XY -0.00333 0.00010 -0.01040 0.00001 -0.00183 14 4XZ -0.00006 0.04596 0.00041 -0.02610 0.00006 15 4YZ 0.00987 -0.00007 0.00670 0.00000 0.00533 16 2 C 1S 0.01138 0.01851 -0.01106 -0.00748 -0.00191 17 2S -0.20679 -0.10794 0.01662 -0.18018 -0.03689 18 2PX -0.03445 0.28151 0.01890 -0.14901 -0.06411 19 2PY -0.07538 -0.18064 0.09609 0.06813 0.29325 20 2PZ 0.43096 0.18823 -0.20800 -0.07045 -0.13758 21 3S -0.14375 0.27258 0.03232 0.22219 0.57081 22 3PX -0.25663 -0.44134 0.06512 0.38541 0.27707 23 3PY 0.86397 0.37066 -0.06100 -0.12820 -0.85338 24 3PZ -1.63407 -0.45960 0.71615 0.25753 0.42854 25 4XX -0.00625 -0.00640 0.03307 0.03802 0.01767 26 4YY -0.02539 0.00686 0.00862 -0.02730 0.03881 27 4ZZ -0.02271 -0.01000 -0.03392 -0.01445 -0.03352 28 4XY -0.00158 -0.00526 0.01215 -0.00312 0.01091 29 4XZ -0.01044 0.01910 -0.00445 -0.00248 -0.01684 30 4YZ -0.00328 -0.01474 0.00883 -0.03408 0.01825 31 3 C 1S -0.01142 0.01827 0.01141 -0.00751 0.00195 32 2S 0.20722 -0.10745 -0.01935 -0.17995 0.03736 33 2PX 0.03402 0.28195 -0.01343 -0.14882 0.06481 34 2PY -0.07568 0.17827 0.09960 -0.06768 0.29343 35 2PZ -0.43107 0.18312 0.21140 -0.07065 0.13770 36 3S 0.14262 0.27407 -0.02588 0.22053 -0.57166 37 3PX 0.25741 -0.43946 -0.07320 0.38479 -0.27842 38 3PY 0.86455 -0.36750 -0.06850 0.12615 -0.85365 39 3PZ 1.63460 -0.44173 -0.72429 0.25831 -0.42936 40 4XX 0.00628 -0.00569 -0.03308 0.03807 -0.01771 41 4YY 0.02539 0.00709 -0.00852 -0.02739 -0.03874 42 4ZZ 0.02272 -0.01069 0.03360 -0.01445 0.03353 43 4XY -0.00163 0.00499 0.01224 0.00312 0.01097 44 4XZ 0.01037 0.01900 0.00474 -0.00246 0.01686 45 4YZ -0.00338 0.01455 0.00919 0.03410 0.01813 46 4 H 1S 0.00001 -0.00260 0.00028 0.18070 -0.00013 47 2S 0.00003 -0.02243 -0.00084 -0.76071 0.00088 48 5 H 1S 0.01613 0.10031 -0.22735 0.00740 -0.23065 49 2S -1.13588 -0.49132 0.51711 0.13172 0.63596 50 6 H 1S -0.01658 0.09543 0.22908 0.00730 0.23065 51 2S 1.13728 -0.47840 -0.52627 0.13168 -0.63631 52 7 H 1S 0.00048 -0.41043 -0.00342 0.47307 -0.00072 53 2S -0.00070 0.92153 0.00832 -0.78748 0.00126 54 8 O 1S 0.00563 -0.00130 -0.00256 0.00108 0.00060 55 2S 0.05977 -0.08420 0.03872 0.04933 -0.06797 56 2PX 0.03284 -0.06171 0.01955 0.04910 0.04429 57 2PY -0.00380 0.03398 -0.04162 -0.02107 0.01549 58 2PZ -0.10972 0.02562 -0.01444 0.00323 -0.06115 59 3S -0.44853 0.32498 0.10937 -0.32703 0.21350 60 3PX 0.13615 0.03599 -0.13931 0.02739 -0.06202 61 3PY -0.10144 0.06127 0.04584 -0.04632 0.03207 62 3PZ 0.04464 -0.06576 -0.00050 -0.00512 0.05708 63 4XX 0.01363 0.00634 0.03789 -0.04705 -0.01160 64 4YY 0.01391 -0.03663 0.01511 0.05674 0.00081 65 4ZZ 0.01925 -0.04020 -0.01302 0.02823 -0.03904 66 4XY 0.01597 0.01942 -0.01311 -0.03675 -0.01756 67 4XZ -0.00865 0.01963 -0.00025 -0.02896 -0.01094 68 4YZ -0.00540 -0.02695 -0.01200 0.00715 -0.01498 69 9 O 1S -0.00562 -0.00136 0.00253 0.00107 -0.00061 70 2S -0.05957 -0.08355 -0.03997 0.04959 0.06777 71 2PX -0.03262 -0.06126 -0.02058 0.04905 -0.04440 72 2PY -0.00392 -0.03316 -0.04204 0.02121 0.01543 73 2PZ 0.10967 0.02542 0.01523 0.00328 0.06119 74 3S 0.44791 0.32814 -0.10386 -0.32740 -0.21233 75 3PX -0.13637 0.03276 0.14008 0.02714 0.06187 76 3PY -0.10112 -0.06235 0.04426 0.04635 0.03197 77 3PZ -0.04454 -0.06583 -0.00101 -0.00513 -0.05717 78 4XX -0.01360 0.00709 -0.03781 -0.04693 0.01169 79 4YY -0.01387 -0.03635 -0.01558 0.05676 -0.00097 80 4ZZ -0.01915 -0.04053 0.01240 0.02830 0.03892 81 4XY 0.01596 -0.01911 -0.01344 0.03675 -0.01765 82 4XZ 0.00867 0.01961 0.00061 -0.02893 0.01102 83 4YZ -0.00543 0.02719 -0.01152 -0.00715 -0.01493 84 10 C 1S -0.01248 -0.01460 0.01489 0.00227 -0.02008 85 2S 0.25406 0.11374 0.04281 0.05304 0.19896 86 2PX -0.03044 0.03140 -0.33313 -0.01651 0.18881 87 2PY -0.35223 0.15593 -0.43283 -0.10149 0.09685 88 2PZ 0.04048 0.09204 -0.27499 -0.19258 0.45543 89 3S -1.50934 -0.56144 -1.45638 0.40733 0.16773 90 3PX 0.19939 -0.12758 1.39256 0.03223 -0.57319 91 3PY 0.79553 -0.35029 1.94661 0.34218 -0.59480 92 3PZ 0.27032 -0.13931 1.49185 0.24765 -1.43832 93 4XX 0.01685 0.01185 0.01010 -0.03507 0.01873 94 4YY -0.04398 0.00473 -0.06324 0.01882 0.03641 95 4ZZ 0.02809 -0.01568 0.01922 0.01804 -0.00625 96 4XY -0.00166 0.00071 -0.00847 -0.02052 -0.01831 97 4XZ 0.02265 -0.01507 0.00467 -0.01956 -0.03007 98 4YZ 0.00645 -0.00045 -0.00571 0.00649 -0.04852 99 11 C 1S 0.01251 -0.01429 -0.01519 0.00235 0.02008 100 2S -0.25397 0.11444 -0.04023 0.05297 -0.19906 101 2PX 0.03008 0.02451 0.33332 -0.01785 -0.18884 102 2PY -0.35208 -0.14775 -0.43597 0.10295 0.09671 103 2PZ -0.04087 0.08639 0.27638 -0.19452 -0.45515 104 3S 1.50806 -0.58997 1.44496 0.40152 -0.16936 105 3PX -0.19844 -0.09875 -1.39385 0.03757 0.57297 106 3PY 0.79566 0.31234 1.95326 -0.34898 -0.59417 107 3PZ -0.26882 -0.10854 -1.49349 0.25607 1.43836 108 4XX -0.01689 0.01205 -0.00992 -0.03506 -0.01870 109 4YY 0.04400 0.00353 0.06340 0.01856 -0.03643 110 4ZZ -0.02807 -0.01537 -0.01952 0.01809 0.00623 111 4XY -0.00170 -0.00052 -0.00837 0.02052 -0.01839 112 4XZ -0.02263 -0.01508 -0.00510 -0.01949 0.03006 113 4YZ 0.00633 0.00061 -0.00572 -0.00658 -0.04858 114 12 C 1S 0.01293 0.01200 0.00783 0.00059 0.02485 115 2S -0.06660 -0.00594 0.06934 0.08962 -0.23069 116 2PX 0.13293 -0.14198 -0.25193 -0.02711 -0.02292 117 2PY -0.00031 -0.17356 0.23937 0.04569 0.23515 118 2PZ 0.00473 -0.02183 -0.16235 0.01891 -0.12390 119 3S 0.32256 -0.19298 -1.44748 -0.05730 0.78219 120 3PX -0.48983 0.30694 1.40015 -0.19709 0.30508 121 3PY -0.28746 0.29190 -1.22141 0.00120 -0.25848 122 3PZ -0.74736 0.38537 0.49077 -0.32934 0.36155 123 4XX 0.03970 0.01093 0.01088 0.01112 -0.05055 124 4YY -0.04021 0.00997 0.00037 -0.00263 0.08250 125 4ZZ 0.01087 -0.00388 -0.03244 0.00406 -0.03981 126 4XY -0.00200 -0.00923 -0.03204 0.01349 -0.00920 127 4XZ 0.03138 -0.00022 -0.00021 0.00555 -0.00509 128 4YZ -0.00528 0.00705 0.00134 0.00993 0.04977 129 13 C 1S -0.00709 -0.00218 0.00894 0.01125 -0.00080 130 2S 0.15901 -0.23569 -0.11253 0.18660 -0.05368 131 2PX 0.38900 -0.16729 -0.00571 -0.39051 0.18637 132 2PY -0.22270 0.09617 0.18117 -0.04229 0.14444 133 2PZ -0.24042 0.31225 -0.14926 0.28354 -0.18835 134 3S -0.14492 0.87742 0.88139 -0.75988 0.07492 135 3PX -1.39313 0.17698 0.25865 0.62060 -0.42788 136 3PY 1.09197 -0.42805 -0.93450 0.32877 -0.51588 137 3PZ 0.41618 -0.46889 1.14401 -0.36968 0.85195 138 4XX -0.01278 -0.06124 -0.03359 -0.02716 0.00380 139 4YY 0.02651 -0.00692 -0.02140 0.00211 -0.01358 140 4ZZ 0.00694 0.03876 0.06787 0.05604 0.00071 141 4XY 0.00454 -0.04174 -0.00499 -0.07052 0.01469 142 4XZ 0.00587 0.02769 0.04361 -0.02894 0.00057 143 4YZ -0.00810 0.08272 0.00704 0.03943 0.00628 144 14 C 1S 0.00708 -0.00199 -0.00894 0.01128 0.00077 145 2S -0.15851 -0.23835 0.10803 0.18631 0.05327 146 2PX -0.38871 -0.16749 0.00116 -0.39071 -0.18566 147 2PY -0.22256 -0.10033 0.17925 0.04217 0.14428 148 2PZ 0.24007 0.30902 0.15652 0.28362 0.18807 149 3S 0.14382 0.89640 -0.86505 -0.75718 -0.07268 150 3PX 1.39287 0.18346 -0.25357 0.62181 0.42646 151 3PY 1.09162 0.44902 -0.92607 -0.32773 -0.51457 152 3PZ -0.41593 -0.44394 -1.15458 -0.36836 -0.85168 153 4XX 0.01279 -0.06185 0.03222 -0.02723 -0.00380 154 4YY -0.02644 -0.00740 0.02124 0.00206 0.01362 155 4ZZ -0.00697 0.04008 -0.06686 0.05621 -0.00080 156 4XY 0.00448 0.04182 -0.00392 0.07054 0.01461 157 4XZ -0.00591 0.02861 -0.04315 -0.02880 -0.00047 158 4YZ -0.00802 -0.08289 0.00518 -0.03947 0.00630 159 15 C 1S -0.01296 0.01216 -0.00756 0.00058 -0.02484 160 2S 0.06630 -0.00448 -0.06932 0.09003 0.23052 161 2PX -0.13245 -0.14729 0.24880 -0.02776 0.02283 162 2PY -0.00011 0.16817 0.24302 -0.04621 0.23555 163 2PZ -0.00509 -0.02510 0.16183 0.01893 0.12385 164 3S -0.32026 -0.22422 1.44299 -0.06331 -0.78205 165 3PX 0.48951 0.33708 -1.39472 -0.19395 -0.30414 166 3PY -0.28893 -0.26568 -1.22722 0.00301 -0.25934 167 3PZ 0.74847 0.39588 -0.48301 -0.32955 -0.36010 168 4XX -0.03973 0.01101 -0.01063 0.01123 0.05056 169 4YY 0.04018 0.01011 -0.00016 -0.00275 -0.08247 170 4ZZ -0.01085 -0.00463 0.03239 0.00400 0.03979 171 4XY -0.00201 0.00993 -0.03189 -0.01340 -0.00926 172 4XZ -0.03136 -0.00030 0.00021 0.00552 0.00512 173 4YZ -0.00530 -0.00709 0.00117 -0.00979 0.04977 174 16 H 1S -0.00712 -0.08745 0.17883 0.01158 -0.32292 175 2S -0.22471 0.34653 -1.41971 -0.26454 1.28238 176 17 H 1S 0.00758 -0.08400 -0.18084 0.01281 0.32310 177 2S 0.22357 0.31813 1.42607 -0.27165 -1.28219 178 18 H 1S -0.00287 -0.01866 0.15585 0.01226 0.28007 179 2S -0.03418 0.19199 -0.62514 0.04690 -0.68923 180 19 H 1S -0.09512 0.28284 0.15962 0.37624 0.01466 181 2S 0.65401 -0.85469 0.06299 -0.43647 0.42620 182 20 H 1S 0.09478 0.28609 -0.15245 0.37664 -0.01526 183 2S -0.65317 -0.85316 -0.08209 -0.43706 -0.42592 184 21 H 1S 0.00279 -0.01523 -0.15624 0.01239 -0.28013 185 2S 0.03465 0.17790 0.62941 0.04559 0.68977 186 22 H 1S 0.05989 -0.34860 0.12062 -0.17169 -0.06941 187 2S 0.48202 0.33187 0.11228 0.85506 0.56074 188 23 H 1S -0.05975 -0.34629 -0.12830 -0.17136 0.06925 189 2S -0.48233 0.33435 -0.10293 0.85447 -0.56201 96 97 98 99 100 V V V V V Eigenvalues -- 0.88228 0.88805 0.89108 0.89724 0.90402 1 1 C 1S 0.01452 -0.00002 0.00002 -0.00423 0.01180 2 2S -0.11929 -0.00034 0.00142 -0.79066 -0.10135 3 2PX -0.00878 -0.00012 0.00047 -0.27485 -0.06500 4 2PY 0.00003 0.00345 0.00626 -0.00003 -0.00001 5 2PZ -0.20247 0.00009 0.00014 -0.15277 -0.02871 6 3S 0.14679 0.00100 -0.00379 2.08066 0.35970 7 3PX 0.20312 -0.00017 -0.00022 0.22255 -0.15387 8 3PY 0.00002 0.00895 -0.06149 -0.00011 -0.00003 9 3PZ 0.74293 -0.00067 0.00027 0.09567 -0.05882 10 4XX 0.05553 -0.00006 0.00007 -0.02243 -0.01673 11 4YY -0.05495 0.00004 0.00004 -0.03570 0.01914 12 4ZZ -0.00946 0.00000 -0.00001 0.00223 0.02528 13 4XY -0.00002 -0.01253 -0.00059 0.00002 0.00003 14 4XZ 0.00039 0.00000 -0.00003 0.01679 -0.01504 15 4YZ 0.00001 -0.00490 -0.00417 0.00000 0.00001 16 2 C 1S -0.00485 0.00328 -0.00752 0.00906 -0.00627 17 2S -0.39766 0.14933 -0.03091 -0.21433 0.36031 18 2PX -0.15049 0.05299 -0.00074 0.14318 -0.00972 19 2PY -0.14634 0.11976 0.09823 -0.13274 0.16708 20 2PZ 0.23077 -0.23767 -0.21057 0.18752 -0.25256 21 3S 0.96453 -0.20264 0.52357 0.50029 -0.83107 22 3PX 0.19041 0.11907 0.26854 -0.34743 0.10337 23 3PY 0.39936 -0.54112 -0.67992 0.25302 -0.45268 24 3PZ -0.43098 0.83613 0.78794 -0.44260 0.58978 25 4XX -0.03899 0.01944 0.02126 -0.02172 0.02826 26 4YY -0.01883 0.02142 0.02192 -0.01302 0.01990 27 4ZZ -0.00333 0.00289 -0.02040 0.01890 0.00550 28 4XY -0.02735 0.00251 0.00124 -0.04091 0.04948 29 4XZ -0.00385 0.00823 -0.00990 0.05599 -0.00391 30 4YZ -0.05375 0.00736 0.01587 -0.01920 0.05181 31 3 C 1S -0.00488 -0.00324 0.00748 0.00912 -0.00627 32 2S -0.39794 -0.14889 0.03122 -0.21408 0.36074 33 2PX -0.15050 -0.05239 0.00003 0.14327 -0.00974 34 2PY 0.14645 0.11968 0.09803 0.13280 -0.16712 35 2PZ 0.23071 0.23725 0.21013 0.18820 -0.25279 36 3S 0.96546 0.20154 -0.52393 0.49811 -0.83190 37 3PX 0.19013 -0.12000 -0.26706 -0.34822 0.10360 38 3PY -0.39937 -0.54069 -0.67978 -0.25456 0.45309 39 3PZ -0.43078 -0.83558 -0.78696 -0.44527 0.59055 40 4XX -0.03902 -0.01941 -0.02125 -0.02177 0.02828 41 4YY -0.01887 -0.02140 -0.02185 -0.01306 0.01994 42 4ZZ -0.00333 -0.00284 0.02028 0.01897 0.00552 43 4XY 0.02736 0.00249 0.00113 0.04091 -0.04948 44 4XZ -0.00388 -0.00812 0.00969 0.05604 -0.00390 45 4YZ 0.05373 0.00732 0.01586 0.01926 -0.05181 46 4 H 1S 0.02022 0.00013 -0.00035 0.23786 0.18554 47 2S -0.53088 0.00009 0.00110 -0.79986 -0.16558 48 5 H 1S 0.14622 -0.06539 -0.15944 0.16311 -0.22174 49 2S -0.76353 0.78383 0.70074 -0.67890 0.92327 50 6 H 1S 0.14613 0.06547 0.15892 0.16376 -0.22181 51 2S -0.76368 -0.78334 -0.69943 -0.68096 0.92411 52 7 H 1S 0.20530 -0.00011 -0.00018 0.16754 0.05319 53 2S -0.04074 -0.00029 0.00118 -0.66448 -0.06471 54 8 O 1S -0.00655 -0.00312 -0.00205 -0.00257 0.00885 55 2S 0.06950 0.01666 0.01159 -0.22841 -0.02602 56 2PX 0.09028 -0.06268 -0.00435 0.03057 -0.07700 57 2PY -0.07781 -0.04256 -0.00157 0.20603 0.15530 58 2PZ -0.05060 0.08819 0.02003 -0.10010 0.08494 59 3S -0.08847 0.10461 0.19000 0.28799 -0.15947 60 3PX -0.06655 0.00278 -0.08732 -0.16571 0.13363 61 3PY 0.21623 0.10989 0.05490 -0.26982 -0.34755 62 3PZ 0.04549 -0.05059 -0.02667 0.06655 -0.12720 63 4XX -0.00979 0.00642 0.01100 -0.07679 -0.00307 64 4YY 0.06128 0.00874 0.01563 -0.06120 -0.03340 65 4ZZ 0.00611 0.00316 -0.01242 -0.09618 0.00745 66 4XY -0.01299 -0.01410 -0.02003 -0.03746 0.00437 67 4XZ -0.02070 -0.00265 0.01089 -0.01818 0.00750 68 4YZ 0.00497 0.00703 -0.00343 -0.03303 0.01023 69 9 O 1S -0.00655 0.00313 0.00205 -0.00256 0.00884 70 2S 0.06955 -0.01720 -0.01060 -0.22844 -0.02596 71 2PX 0.09029 0.06251 0.00435 0.03045 -0.07708 72 2PY 0.07777 -0.04305 -0.00071 -0.20599 -0.15518 73 2PZ -0.05063 -0.08822 -0.01959 -0.10002 0.08497 74 3S -0.08856 -0.10398 -0.19122 0.28723 -0.15944 75 3PX -0.06665 -0.00270 0.08784 -0.16517 0.13371 76 3PY -0.21610 0.11073 0.05351 0.26985 0.34730 77 3PZ 0.04552 0.05053 0.02636 0.06652 -0.12711 78 4XX -0.00978 -0.00653 -0.01071 -0.07682 -0.00305 79 4YY 0.06130 -0.00896 -0.01530 -0.06126 -0.03339 80 4ZZ 0.00612 -0.00334 0.01280 -0.09612 0.00748 81 4XY 0.01301 -0.01408 -0.02016 0.03741 -0.00437 82 4XZ -0.02065 0.00265 -0.01085 -0.01823 0.00750 83 4YZ -0.00496 0.00706 -0.00358 0.03299 -0.01025 84 10 C 1S -0.02136 0.00683 0.00464 0.00553 -0.00766 85 2S 0.01102 -0.10159 -0.14379 -0.01992 0.32307 86 2PX 0.21902 -0.07779 0.06373 0.00462 0.19877 87 2PY 0.12696 0.24811 -0.09354 0.08469 0.20384 88 2PZ 0.26849 -0.38535 0.18940 -0.05442 0.36330 89 3S 0.25042 -0.06406 1.07568 -0.75824 -0.90128 90 3PX -0.39060 0.32346 -0.35871 -0.05544 -0.50408 91 3PY -0.19561 -1.47934 0.49022 -0.66592 -0.63376 92 3PZ -0.87482 2.04330 -1.23670 0.09593 -0.88126 93 4XX 0.02897 -0.02092 -0.01248 -0.00045 0.02034 94 4YY -0.01099 0.02737 -0.01761 -0.03673 0.00915 95 4ZZ -0.02061 -0.03474 0.04449 0.02704 0.02655 96 4XY -0.03161 0.00493 -0.00563 0.06950 -0.01829 97 4XZ 0.00052 -0.02679 0.00983 0.03463 -0.04275 98 4YZ -0.07046 0.02103 0.00329 0.04741 -0.04599 99 11 C 1S -0.02135 -0.00678 -0.00469 0.00552 -0.00765 100 2S 0.01071 0.10184 0.14377 -0.01947 0.32306 101 2PX 0.21909 0.07769 -0.06348 0.00448 0.19867 102 2PY -0.12676 0.24801 -0.09344 -0.08554 -0.20400 103 2PZ 0.26923 0.38513 -0.18861 -0.05540 0.36303 104 3S 0.25366 0.06246 -1.07258 -0.76251 -0.90164 105 3PX -0.39148 -0.32418 0.35869 -0.05435 -0.50357 106 3PY 0.19371 -1.47823 0.48778 0.67073 0.63520 107 3PZ -0.87977 -2.04272 1.23493 0.10292 -0.87948 108 4XX 0.02900 0.02085 0.01257 -0.00048 0.02032 109 4YY -0.01107 -0.02740 0.01774 -0.03655 0.00914 110 4ZZ -0.02050 0.03489 -0.04467 0.02683 0.02655 111 4XY 0.03160 0.00475 -0.00532 -0.06954 0.01829 112 4XZ 0.00061 0.02678 -0.00998 0.03453 -0.04273 113 4YZ 0.07047 0.02088 0.00360 -0.04744 0.04599 114 12 C 1S 0.00057 -0.01289 -0.01887 0.01043 0.01556 115 2S -0.13980 -0.06860 0.36482 -0.13124 -0.01525 116 2PX 0.02556 0.20278 0.00447 -0.01545 0.00095 117 2PY 0.21553 0.08413 -0.56260 0.10757 0.24430 118 2PZ 0.08267 0.18600 -0.22034 -0.06134 -0.01836 119 3S -0.18049 -0.84712 -0.34307 0.35906 -0.09805 120 3PX -0.09593 -0.71736 0.49729 0.47124 0.15649 121 3PY -0.76427 -0.45482 1.66309 -0.42093 -0.79083 122 3PZ -0.45525 -1.62288 1.10857 0.85737 0.22188 123 4XX -0.01890 -0.01321 0.02536 0.01862 -0.00329 124 4YY 0.00712 -0.00984 -0.06496 0.00377 0.03560 125 4ZZ -0.03119 -0.01749 0.08001 -0.03192 -0.03977 126 4XY -0.02638 -0.00758 0.02747 -0.00936 -0.00297 127 4XZ -0.02750 -0.03108 0.00577 0.02200 0.03275 128 4YZ -0.01753 -0.05794 0.04524 0.03371 -0.01636 129 13 C 1S 0.00604 0.00288 0.00264 -0.02600 -0.00461 130 2S -0.41371 -0.17239 0.01410 -0.02915 0.19104 131 2PX 0.10143 0.44428 0.05128 0.05732 -0.11038 132 2PY 0.10026 -0.11313 0.07038 -0.01927 -0.00351 133 2PZ 0.13619 -0.23746 -0.33659 -0.04409 0.11747 134 3S 0.72348 0.21467 -0.28307 0.75941 0.05557 135 3PX -0.09571 -1.51512 0.07442 0.08510 0.37080 136 3PY -0.05349 0.90334 -0.73474 -0.30787 -0.07373 137 3PZ -0.25055 0.42229 1.16510 0.19788 -0.21955 138 4XX 0.01087 0.03542 0.01372 -0.03495 -0.01971 139 4YY -0.07129 -0.00125 -0.00127 0.03682 0.03693 140 4ZZ -0.00724 -0.05812 -0.01593 -0.01890 0.02131 141 4XY 0.07041 0.02935 -0.02380 0.00856 0.00996 142 4XZ -0.00604 -0.02377 -0.02684 0.03471 0.04773 143 4YZ 0.00877 0.00297 -0.03629 -0.05592 -0.01266 144 14 C 1S 0.00605 -0.00294 -0.00253 -0.02602 -0.00461 145 2S -0.41344 0.17326 -0.01505 -0.02936 0.19078 146 2PX 0.10037 -0.44475 -0.05100 0.05785 -0.11008 147 2PY -0.10064 -0.11274 0.07004 0.01996 0.00365 148 2PZ 0.13637 0.23760 0.33681 -0.04286 0.11752 149 3S 0.72224 -0.21511 0.28199 0.76054 0.05583 150 3PX -0.09235 1.51636 -0.07579 0.08196 0.36940 151 3PY 0.05666 0.90323 -0.73524 0.30183 0.07244 152 3PZ -0.25057 -0.42217 -1.16636 0.19217 -0.22003 153 4XX 0.01074 -0.03554 -0.01351 -0.03492 -0.01971 154 4YY -0.07127 0.00146 0.00099 0.03684 0.03693 155 4ZZ -0.00711 0.05815 0.01590 -0.01899 0.02127 156 4XY -0.07032 0.02951 -0.02399 -0.00868 -0.00997 157 4XZ -0.00607 0.02390 0.02669 0.03480 0.04770 158 4YZ -0.00873 0.00304 -0.03650 0.05579 0.01264 159 15 C 1S 0.00054 0.01293 0.01882 0.01049 0.01555 160 2S -0.13877 0.06890 -0.36443 -0.13299 -0.01558 161 2PX 0.02508 -0.20304 -0.00452 -0.01485 0.00101 162 2PY -0.21418 0.08436 -0.56207 -0.10980 -0.24432 163 2PZ 0.08214 -0.18597 0.22071 -0.06025 -0.01820 164 3S -0.18038 0.84663 0.34094 0.36101 -0.09813 165 3PX -0.09374 0.71834 -0.49891 0.46658 0.15589 166 3PY 0.75969 -0.45509 1.66178 0.42764 0.79109 167 3PZ -0.45104 1.62436 -1.11239 0.85010 0.22009 168 4XX -0.01880 0.01333 -0.02544 0.01851 -0.00328 169 4YY 0.00699 0.00985 0.06493 0.00397 0.03557 170 4ZZ -0.03102 0.01745 -0.07990 -0.03222 -0.03981 171 4XY 0.02634 -0.00763 0.02749 0.00946 0.00297 172 4XZ -0.02744 0.03118 -0.00590 0.02194 0.03272 173 4YZ 0.01738 -0.05803 0.04542 -0.03347 0.01639 174 16 H 1S -0.26153 0.04401 -0.03391 0.31295 -0.18793 175 2S 0.82975 -0.58336 0.28955 -0.07860 1.15539 176 17 H 1S -0.26156 -0.04313 0.03213 0.31294 -0.18788 177 2S 0.83098 0.58280 -0.28781 -0.07968 1.15487 178 18 H 1S 0.12068 -0.00795 -0.34314 0.05359 0.27982 179 2S -0.58058 -0.18654 1.46357 -0.38588 -0.70923 180 19 H 1S 0.02901 -0.17727 -0.02020 -0.32004 -0.10480 181 2S -0.29046 0.72348 0.69400 0.23395 -0.16466 182 20 H 1S 0.02951 0.17677 0.02121 -0.32045 -0.10478 183 2S -0.29172 -0.72300 -0.69519 0.23207 -0.16453 184 21 H 1S 0.11993 0.00791 0.34286 0.05472 0.27984 185 2S -0.57695 0.18673 -1.46205 -0.39175 -0.70944 186 22 H 1S 0.29710 -0.27542 -0.11252 -0.21183 -0.12912 187 2S -0.47024 1.08856 0.31776 -0.02427 0.39380 188 23 H 1S 0.29761 0.27417 0.11418 -0.21171 -0.12924 189 2S -0.47245 -1.08668 -0.31930 -0.02404 0.39444 101 102 103 104 105 V V V V V Eigenvalues -- 0.91949 0.95054 0.96227 0.97336 0.98563 1 1 C 1S -0.00176 -0.00920 0.00000 0.00000 -0.00001 2 2S -0.63121 -0.22691 -0.00003 -0.00006 -0.00012 3 2PX -0.31113 -0.18008 -0.00006 0.00004 -0.00002 4 2PY 0.00000 -0.00009 0.05360 0.07033 -0.10989 5 2PZ -0.09749 0.10626 0.00002 -0.00005 -0.00003 6 3S 1.69612 0.75670 0.00016 -0.00001 0.00022 7 3PX 0.24946 0.10211 0.00000 -0.00005 0.00001 8 3PY -0.00001 0.00023 -0.19168 -0.09738 0.42768 9 3PZ 0.02739 -0.62127 -0.00022 0.00023 0.00000 10 4XX -0.03712 -0.07253 -0.00003 0.00000 -0.00001 11 4YY -0.04328 0.02743 0.00002 -0.00001 -0.00001 12 4ZZ 0.02587 0.02301 0.00001 0.00000 0.00000 13 4XY 0.00001 0.00004 -0.02465 -0.05419 0.03409 14 4XZ -0.00290 0.00544 0.00000 -0.00002 -0.00001 15 4YZ 0.00000 0.00000 0.00077 -0.03219 -0.04370 16 2 C 1S 0.00373 0.00230 -0.00987 -0.01329 0.00076 17 2S 0.12425 0.24930 -0.19006 0.04725 0.64342 18 2PX 0.09307 0.14987 0.04037 0.05842 -0.02037 19 2PY 0.03909 0.07749 0.07901 -0.05717 -0.05215 20 2PZ 0.04503 -0.06238 -0.08637 -0.00481 -0.26754 21 3S -0.18041 -0.67323 1.06256 -0.19944 -2.50952 22 3PX -0.15092 -0.30251 0.07844 -0.63744 -0.40934 23 3PY -0.08861 -0.29738 -0.66514 0.29459 0.62133 24 3PZ -0.02597 0.14318 0.52806 -0.19325 0.72110 25 4XX 0.02837 0.00516 0.00120 0.01166 0.00748 26 4YY -0.00140 0.00937 0.00904 -0.00977 -0.00056 27 4ZZ 0.00310 0.00929 -0.01371 -0.01905 0.02257 28 4XY 0.02311 -0.01129 0.01147 0.00043 -0.00696 29 4XZ 0.02630 0.01696 0.00275 0.01190 -0.01165 30 4YZ -0.01466 0.07992 0.00320 0.00799 0.01043 31 3 C 1S 0.00373 0.00229 0.00987 0.01327 -0.00075 32 2S 0.12452 0.24893 0.19010 -0.04724 -0.64334 33 2PX 0.09310 0.14984 -0.04017 -0.05854 0.02047 34 2PY -0.03886 -0.07759 0.07901 -0.05726 -0.05215 35 2PZ 0.04496 -0.06224 0.08632 0.00473 0.26743 36 3S -0.18175 -0.67099 -1.06257 0.19958 2.50973 37 3PX -0.15112 -0.30201 -0.07883 0.63750 0.40898 38 3PY 0.08768 0.29834 -0.66510 0.29469 0.62123 39 3PZ -0.02593 0.14338 -0.52810 0.19362 -0.72067 40 4XX 0.02840 0.00514 -0.00120 -0.01166 -0.00749 41 4YY -0.00144 0.00942 -0.00904 0.00976 0.00058 42 4ZZ 0.00312 0.00926 0.01372 0.01905 -0.02256 43 4XY -0.02311 0.01126 0.01148 0.00041 -0.00698 44 4XZ 0.02630 0.01700 -0.00274 -0.01190 0.01168 45 4YZ 0.01466 -0.07990 0.00314 0.00799 0.01049 46 4 H 1S 0.30410 0.15578 0.00009 0.00002 0.00001 47 2S -0.72483 0.04694 0.00003 -0.00015 -0.00004 48 5 H 1S 0.01115 -0.15515 -0.05337 -0.17765 -0.18513 49 2S 0.05125 0.57663 0.43614 -0.10208 0.86962 50 6 H 1S 0.01104 -0.15499 0.05331 0.17755 0.18523 51 2S 0.05123 0.57652 -0.43605 0.10262 -0.86970 52 7 H 1S 0.18795 -0.03754 -0.00002 0.00003 0.00001 53 2S -0.64943 -0.38068 -0.00008 0.00007 -0.00008 54 8 O 1S 0.00305 0.00300 -0.00211 0.00136 -0.00232 55 2S -0.08019 -0.08927 0.10169 0.19504 -0.21917 56 2PX -0.11497 -0.02815 -0.02005 0.04353 0.05868 57 2PY 0.15143 0.10377 -0.08880 -0.23630 0.06521 58 2PZ 0.04842 -0.02454 0.11095 -0.14195 -0.32038 59 3S 0.01623 0.16700 -0.02012 -0.54859 0.29769 60 3PX 0.06891 -0.06692 -0.10268 -0.01602 0.03480 61 3PY -0.27612 -0.22129 0.18414 0.29837 -0.15347 62 3PZ -0.05889 0.03369 -0.15969 0.23855 0.59680 63 4XX -0.03939 0.01359 0.04767 0.07276 -0.10710 64 4YY -0.02903 -0.06248 0.02841 0.02163 -0.07281 65 4ZZ -0.02129 -0.03375 0.02369 0.07961 -0.03737 66 4XY -0.02846 0.00123 -0.01337 0.00088 0.01077 67 4XZ 0.00958 0.01252 0.00892 -0.01053 -0.01988 68 4YZ -0.01982 -0.01950 -0.00567 0.00000 0.00773 69 9 O 1S 0.00305 0.00298 0.00211 -0.00135 0.00233 70 2S -0.08014 -0.08910 -0.10181 -0.19499 0.21926 71 2PX -0.11497 -0.02812 0.01998 -0.04358 -0.05868 72 2PY -0.15142 -0.10353 -0.08891 -0.23631 0.06520 73 2PZ 0.04830 -0.02441 -0.11092 0.14196 0.32034 74 3S 0.01617 0.16708 0.02038 0.54834 -0.29798 75 3PX 0.06890 -0.06715 0.10273 0.01622 -0.03475 76 3PY 0.27615 0.22078 0.18426 0.29837 -0.15340 77 3PZ -0.05870 0.03338 0.15966 -0.23857 -0.59677 78 4XX -0.03937 0.01369 -0.04768 -0.07275 0.10713 79 4YY -0.02906 -0.06246 -0.02846 -0.02160 0.07283 80 4ZZ -0.02127 -0.03369 -0.02374 -0.07958 0.03742 81 4XY 0.02845 -0.00122 -0.01336 0.00088 0.01077 82 4XZ 0.00958 0.01252 -0.00891 0.01053 0.01987 83 4YZ 0.01982 0.01951 -0.00567 0.00000 0.00775 84 10 C 1S -0.00330 -0.00178 -0.00184 -0.00021 0.01006 85 2S 0.29391 -0.23127 -0.13970 0.41415 0.47092 86 2PX -0.03952 -0.13860 0.05338 -0.02762 -0.07728 87 2PY 0.10525 -0.12471 0.19163 0.22536 -0.08736 88 2PZ 0.09004 -0.16187 -0.06451 -0.03412 0.06215 89 3S -0.45266 0.64633 0.56144 -1.29627 -2.00104 90 3PX 0.12665 0.22401 0.10703 0.43642 -0.07665 91 3PY 0.06158 0.26471 -1.00100 -1.98279 0.70185 92 3PZ 0.00023 0.25043 0.60290 1.16840 -0.52224 93 4XX 0.02939 -0.00716 -0.00572 0.01883 0.03156 94 4YY 0.04953 -0.02607 0.02118 0.03618 -0.00085 95 4ZZ -0.03566 0.00571 -0.02245 -0.00813 0.03679 96 4XY -0.03041 -0.01271 -0.01628 -0.00655 0.02413 97 4XZ -0.00679 0.00226 -0.02805 -0.02086 0.02834 98 4YZ -0.04626 0.02892 -0.00576 0.00982 0.03070 99 11 C 1S -0.00330 -0.00178 0.00184 0.00021 -0.01006 100 2S 0.29394 -0.23134 0.13944 -0.41385 -0.47064 101 2PX -0.03959 -0.13839 -0.05338 0.02788 0.07733 102 2PY -0.10508 0.12468 0.19171 0.22521 -0.08743 103 2PZ 0.09016 -0.16171 0.06441 0.03427 -0.06211 104 3S -0.45266 0.64666 -0.56088 1.29524 2.00069 105 3PX 0.12674 0.22366 -0.10739 -0.43752 0.07671 106 3PY -0.06274 -0.26486 -1.00100 -1.98210 0.70181 107 3PZ -0.00078 0.24997 -0.60288 -1.16877 0.52214 108 4XX 0.02942 -0.00716 0.00571 -0.01882 -0.03154 109 4YY 0.04948 -0.02606 -0.02121 -0.03615 0.00087 110 4ZZ -0.03563 0.00570 0.02248 0.00814 -0.03680 111 4XY 0.03042 0.01273 -0.01631 -0.00658 0.02418 112 4XZ -0.00676 0.00222 0.02804 0.02084 -0.02834 113 4YZ 0.04625 -0.02890 -0.00581 0.00982 0.03074 114 12 C 1S -0.00458 -0.00595 0.00522 -0.00838 -0.01181 115 2S 0.31113 -0.30326 0.01768 0.16814 -0.14221 116 2PX 0.04570 0.04971 -0.03408 -0.02379 0.00364 117 2PY -0.38719 0.27629 0.01886 -0.18987 0.04388 118 2PZ -0.07827 -0.00661 0.04965 0.27812 0.21093 119 3S -0.66464 0.84248 -0.48415 -1.70567 0.72705 120 3PX -0.17164 -0.21618 0.16183 -0.24311 -0.21436 121 3PY 0.80556 -0.34750 -0.13493 0.27466 -0.19060 122 3PZ -0.05443 -0.19746 -0.54793 -2.11660 -0.57434 123 4XX -0.00389 -0.03732 0.01880 0.07709 0.00589 124 4YY -0.02874 0.02241 0.00614 -0.01800 -0.05917 125 4ZZ 0.08425 -0.03675 -0.02274 -0.07329 0.02620 126 4XY 0.01544 -0.00402 -0.05137 -0.04805 0.02974 127 4XZ -0.01151 -0.02589 0.02627 -0.02438 0.00073 128 4YZ -0.01145 -0.00130 0.01510 0.02649 -0.02533 129 13 C 1S 0.01139 0.00823 -0.02506 0.00753 -0.00995 130 2S -0.21588 -0.39476 0.70383 -0.17499 0.18463 131 2PX 0.15076 0.30688 -0.19994 0.04010 -0.10952 132 2PY 0.00990 0.19615 -0.21204 -0.01796 -0.17248 133 2PZ -0.17889 0.19537 -0.25213 0.08243 -0.02688 134 3S 0.19554 0.80542 -1.64156 -0.02091 -0.49400 135 3PX -0.39698 -0.58464 0.11362 -0.74161 0.05480 136 3PY -0.03891 -0.16847 0.43282 0.55855 0.90891 137 3PZ 0.22432 -0.32082 0.75656 0.12900 -0.16167 138 4XX 0.03285 0.00025 -0.02850 -0.10918 0.03233 139 4YY -0.04094 -0.07183 0.04724 -0.00717 0.02120 140 4ZZ -0.01778 0.00941 0.04875 0.09482 -0.03784 141 4XY -0.00978 0.00395 -0.01981 -0.01472 -0.00560 142 4XZ -0.02098 -0.03072 0.06508 -0.03672 -0.00145 143 4YZ 0.03209 0.06576 -0.00838 0.02975 -0.01080 144 14 C 1S 0.01139 0.00820 0.02506 -0.00752 0.00997 145 2S -0.21571 -0.39424 -0.70454 0.17455 -0.18414 146 2PX 0.15066 0.30665 0.20031 -0.04001 0.10943 147 2PY -0.00997 -0.19614 -0.21229 -0.01801 -0.17247 148 2PZ -0.17918 0.19519 0.25217 -0.08229 0.02672 149 3S 0.19521 0.80458 1.64306 0.02183 0.49291 150 3PX -0.39640 -0.58435 -0.11424 0.74183 -0.05443 151 3PY 0.03982 0.16843 0.43320 0.55847 0.90865 152 3PZ 0.22569 -0.31998 -0.75652 -0.12935 0.16209 153 4XX 0.03284 0.00015 0.02843 0.10916 -0.03231 154 4YY -0.04093 -0.07177 -0.04732 0.00710 -0.02115 155 4ZZ -0.01775 0.00949 -0.04871 -0.09479 0.03786 156 4XY 0.00979 -0.00395 -0.01985 -0.01480 -0.00558 157 4XZ -0.02101 -0.03069 -0.06516 0.03661 0.00148 158 4YZ -0.03207 -0.06575 -0.00837 0.02978 -0.01079 159 15 C 1S -0.00459 -0.00594 -0.00521 0.00838 0.01182 160 2S 0.31147 -0.30339 -0.01797 -0.16830 0.14247 161 2PX 0.04568 0.04952 0.03403 0.02378 -0.00371 162 2PY 0.38752 -0.27630 0.01867 -0.18990 0.04395 163 2PZ -0.07834 -0.00667 -0.04957 -0.27822 -0.21098 164 3S -0.66523 0.84289 0.48441 1.70590 -0.72762 165 3PX -0.17093 -0.21563 -0.16191 0.24309 0.21435 166 3PY -0.80634 0.34782 -0.13433 0.27488 -0.19080 167 3PZ -0.05345 -0.19711 0.54784 2.11721 0.57422 168 4XX -0.00386 -0.03728 -0.01883 -0.07709 -0.00586 169 4YY -0.02879 0.02238 -0.00610 0.01801 0.05913 170 4ZZ 0.08431 -0.03677 0.02268 0.07326 -0.02615 171 4XY -0.01546 0.00409 -0.05137 -0.04800 0.02978 172 4XZ -0.01148 -0.02586 -0.02628 0.02440 -0.00073 173 4YZ 0.01143 0.00126 0.01509 0.02647 -0.02531 174 16 H 1S -0.28589 0.09436 -0.12557 -0.16349 0.17208 175 2S 0.34945 -0.49442 0.03148 0.39416 0.24630 176 17 H 1S -0.28590 0.09415 0.12572 0.16344 -0.17220 177 2S 0.34953 -0.49404 -0.03181 -0.39349 -0.24589 178 18 H 1S -0.29921 0.18716 0.04287 -0.08069 -0.08787 179 2S 0.93837 -0.59479 -0.14568 0.46000 0.00357 180 19 H 1S 0.10644 0.38359 -0.32152 0.45482 -0.25606 181 2S 0.05651 -0.74696 1.05312 -0.37250 0.51817 182 20 H 1S 0.10649 0.38353 0.32181 -0.45462 0.25606 183 2S 0.05701 -0.74648 -1.05374 0.37192 -0.51765 184 21 H 1S -0.29945 0.18710 -0.04279 0.08067 0.08780 185 2S 0.93930 -0.59504 0.14511 -0.46031 -0.00330 186 22 H 1S 0.15875 0.21060 0.54840 0.14269 0.07321 187 2S -0.47333 -0.66840 -0.93409 -0.00484 -0.35315 188 23 H 1S 0.15881 0.21122 -0.54819 -0.14244 -0.07320 189 2S -0.47347 -0.66947 0.93319 0.00450 0.35348 106 107 108 109 110 V V V V V Eigenvalues -- 1.01136 1.05339 1.07607 1.12043 1.12965 1 1 C 1S -0.00001 -0.00528 0.00002 0.05225 -0.05106 2 2S -0.00011 -0.08715 0.00028 0.81655 -0.78721 3 2PX -0.00006 -0.22098 -0.00022 -0.16843 -0.10856 4 2PY 0.16925 -0.00009 0.12321 0.00005 0.00021 5 2PZ -0.00005 -0.07493 0.00010 0.07350 0.00823 6 3S 0.00012 0.40748 -0.00002 -1.40049 1.65218 7 3PX -0.00005 0.15045 0.00008 0.15947 0.25117 8 3PY -0.56969 0.00036 -0.52723 -0.00013 -0.00005 9 3PZ 0.00016 0.12893 -0.00067 -0.58050 -0.19088 10 4XX -0.00005 -0.08732 -0.00005 0.02792 -0.20955 11 4YY -0.00002 0.02555 0.00015 0.10908 -0.00405 12 4ZZ 0.00003 0.02361 -0.00002 0.02926 0.03392 13 4XY -0.06240 0.00000 0.05654 -0.00013 -0.00014 14 4XZ -0.00007 -0.04289 0.00001 0.07594 -0.09129 15 4YZ 0.02621 0.00008 -0.19707 0.00028 0.00004 16 2 C 1S 0.01205 0.01973 -0.00239 -0.01326 0.01072 17 2S 0.49404 0.16909 -0.42422 0.10487 0.37414 18 2PX -0.01258 0.02762 0.16512 -0.02635 -0.09688 19 2PY 0.02552 -0.15424 0.10204 0.06256 -0.04439 20 2PZ -0.01011 0.23007 -0.07945 0.09302 0.07952 21 3S -0.69172 0.09558 2.26588 -0.03894 -0.17365 22 3PX 0.42221 0.08930 0.12853 0.23958 0.05547 23 3PY -0.10897 0.35225 -1.61196 -0.25715 0.35092 24 3PZ 0.65469 -0.37971 1.17897 0.02960 -0.13933 25 4XX 0.05504 0.03039 -0.06589 -0.09496 0.00112 26 4YY 0.01491 0.03871 0.01316 0.00418 0.05305 27 4ZZ 0.04770 -0.03898 0.05621 0.06788 -0.02846 28 4XY 0.00484 0.04597 -0.03760 0.06915 0.03419 29 4XZ 0.09751 -0.00823 0.02852 0.02212 0.02314 30 4YZ -0.02187 -0.01035 -0.03337 -0.02448 0.07063 31 3 C 1S -0.01204 0.01974 0.00238 -0.01328 0.01071 32 2S -0.49397 0.16892 0.42442 0.10507 0.37594 33 2PX 0.01272 0.02773 -0.16498 -0.02637 -0.09767 34 2PY 0.02554 0.15408 0.10225 -0.06213 0.04533 35 2PZ 0.01017 0.23002 0.07969 0.09269 0.07911 36 3S 0.69202 0.09796 -2.26573 -0.04005 -0.18008 37 3PX -0.42229 0.08976 -0.12871 0.24018 0.05907 38 3PY -0.10904 -0.35027 -1.61214 0.25698 -0.35550 39 3PZ -0.65447 -0.37801 -1.17979 0.03221 -0.13418 40 4XX -0.05499 0.03038 0.06568 -0.09524 0.00091 41 4YY -0.01493 0.03873 -0.01309 0.00415 0.05307 42 4ZZ -0.04767 -0.03889 -0.05616 0.06809 -0.02822 43 4XY 0.00475 -0.04591 -0.03786 -0.06907 -0.03420 44 4XZ -0.09750 -0.00815 -0.02856 0.02215 0.02329 45 4YZ -0.02186 0.01041 -0.03322 0.02462 -0.07036 46 4 H 1S 0.00009 0.09880 0.00016 0.20878 0.00208 47 2S -0.00023 -0.27768 0.00037 0.53684 -0.38062 48 5 H 1S 0.13621 0.12861 0.39405 0.13587 -0.11673 49 2S 0.41736 -0.44729 0.30461 -0.03897 0.04117 50 6 H 1S -0.13614 0.12915 -0.39379 0.13700 -0.11510 51 2S -0.41748 -0.44673 -0.30557 -0.03865 0.04156 52 7 H 1S 0.00009 0.14578 0.00010 0.09492 -0.08849 53 2S -0.00006 -0.23293 -0.00024 0.08006 -0.55414 54 8 O 1S -0.01096 0.00404 0.00323 0.00410 0.00964 55 2S 0.21440 0.13365 0.26011 -0.02676 0.20351 56 2PX 0.08218 -0.13849 0.24263 0.17339 -0.12461 57 2PY -0.31263 0.04474 -0.12039 0.28117 -0.23707 58 2PZ 0.23543 0.04174 -0.32192 -0.12849 -0.05318 59 3S -0.27915 -0.21643 -0.26772 0.14068 -0.58865 60 3PX -0.35572 0.13268 -0.57916 -0.22595 0.11934 61 3PY 0.54152 0.01189 0.33956 -0.45810 0.36326 62 3PZ -0.39157 0.02060 0.40783 0.32133 0.16101 63 4XX 0.10173 0.05187 0.01142 0.00743 0.13838 64 4YY -0.00609 -0.00950 0.06241 0.02030 -0.06386 65 4ZZ 0.09348 0.06520 0.15918 -0.07781 0.11567 66 4XY 0.02735 0.03278 0.01447 0.04608 0.01550 67 4XZ -0.03497 0.03607 0.11673 0.02180 0.01759 68 4YZ 0.01415 -0.00336 0.02746 -0.00959 0.00056 69 9 O 1S 0.01097 0.00403 -0.00323 0.00411 0.00960 70 2S -0.21435 0.13387 -0.26002 -0.02659 0.20292 71 2PX -0.08269 -0.13815 -0.24242 0.17331 -0.12467 72 2PY -0.31265 -0.04448 -0.12088 -0.28157 0.23622 73 2PZ -0.23540 0.04152 0.32219 -0.12925 -0.05339 74 3S 0.27890 -0.21642 0.26771 0.14109 -0.58526 75 3PX 0.35659 0.13182 0.57858 -0.22593 0.11836 76 3PY 0.54146 -0.01258 0.34014 0.45850 -0.36168 77 3PZ 0.39159 0.02077 -0.40808 0.32256 0.16096 78 4XX -0.10171 0.05192 -0.01135 0.00722 0.13804 79 4YY 0.00606 -0.00950 -0.06246 0.02040 -0.06401 80 4ZZ -0.09343 0.06538 -0.15917 -0.07756 0.11555 81 4XY 0.02737 -0.03282 0.01442 -0.04611 -0.01555 82 4XZ 0.03501 0.03614 -0.11669 0.02212 0.01781 83 4YZ 0.01415 0.00330 0.02741 0.00956 -0.00053 84 10 C 1S 0.01225 -0.01783 -0.00090 -0.01792 -0.01858 85 2S 0.25310 -0.47005 -0.26443 -0.57014 -0.57758 86 2PX 0.10718 -0.18213 -0.03441 0.01037 0.01594 87 2PY -0.17238 -0.19588 0.00209 -0.03407 0.08322 88 2PZ 0.16638 0.01380 0.00168 0.08460 0.13572 89 3S -0.94591 1.63454 1.27859 2.12920 1.07748 90 3PX -0.47055 0.43293 -0.22134 -0.13405 -0.18836 91 3PY 1.85593 1.08393 0.14451 0.46769 -0.22670 92 3PZ -1.14221 0.23212 -0.57197 -0.77205 -0.74583 93 4XX -0.01242 0.01703 -0.00576 0.01752 0.06981 94 4YY -0.01802 -0.01084 -0.00351 -0.08743 -0.09297 95 4ZZ 0.06833 -0.06251 0.00045 0.00411 -0.03703 96 4XY 0.00522 -0.08425 -0.00272 0.00987 0.08913 97 4XZ 0.02139 -0.00016 -0.01909 -0.01580 0.02460 98 4YZ 0.00003 -0.00556 -0.00306 -0.06783 -0.03621 99 11 C 1S -0.01224 -0.01782 0.00085 -0.01797 -0.01858 100 2S -0.25283 -0.47064 0.26267 -0.57182 -0.57813 101 2PX -0.10742 -0.18198 0.03416 0.01028 0.01561 102 2PY -0.17225 0.19612 0.00244 0.03409 -0.08309 103 2PZ -0.16654 0.01393 -0.00158 0.08456 0.13561 104 3S 0.94525 1.63701 -1.27217 2.13658 1.08166 105 3PX 0.47159 0.43146 0.22157 -0.13336 -0.18550 106 3PY 1.85563 -1.08671 0.14222 -0.46703 0.22683 107 3PZ 1.14293 0.22918 0.57066 -0.77093 -0.74162 108 4XX 0.01241 0.01709 0.00578 0.01740 0.06956 109 4YY 0.01805 -0.01093 0.00333 -0.08745 -0.09293 110 4ZZ -0.06831 -0.06251 -0.00051 0.00406 -0.03689 111 4XY 0.00525 0.08423 -0.00265 -0.00982 -0.08907 112 4XZ -0.02142 -0.00012 0.01905 -0.01594 0.02433 113 4YZ 0.00000 0.00555 -0.00292 0.06798 0.03645 114 12 C 1S -0.00565 -0.00335 -0.01647 0.00766 0.00630 115 2S -0.48290 -0.25458 -0.05802 0.61665 0.39176 116 2PX -0.11000 -0.03877 0.11561 0.14466 0.00055 117 2PY 0.04380 0.00363 0.04979 -0.02576 -0.04802 118 2PZ -0.08681 0.12314 -0.12807 0.13284 0.02124 119 3S 1.94415 0.17968 0.89380 -2.10483 -1.58213 120 3PX 0.27127 -0.33443 0.09959 -0.46095 0.15523 121 3PY -0.15694 0.67589 0.28416 -0.42176 -0.55433 122 3PZ 1.00293 -0.89648 0.71112 -1.01419 -0.01870 123 4XX 0.01337 -0.09724 -0.04950 0.03126 0.08607 124 4YY -0.08135 0.08022 0.01181 0.03446 -0.00404 125 4ZZ 0.02776 -0.01452 0.01837 -0.01999 -0.03865 126 4XY 0.02206 -0.03291 -0.01678 0.00420 -0.06981 127 4XZ -0.02107 -0.03609 0.00037 0.03617 0.01523 128 4YZ -0.00757 -0.04067 0.00558 0.01062 0.01076 129 13 C 1S -0.00786 0.00178 0.00037 0.00449 -0.00748 130 2S -0.10817 0.30124 -0.00424 0.02671 -0.13435 131 2PX 0.05119 -0.13011 0.00551 -0.11849 -0.08287 132 2PY -0.00832 -0.01769 0.04172 -0.05592 -0.02274 133 2PZ 0.03544 -0.17452 -0.06256 0.13887 0.18873 134 3S 0.59972 -1.23005 -0.09738 -0.30729 0.70892 135 3PX -0.08942 -0.17944 0.07240 0.32803 0.46372 136 3PY 0.06810 0.11304 -0.38056 0.27668 -0.07452 137 3PZ -0.25754 0.08636 0.09174 -0.17425 -0.23289 138 4XX 0.01777 0.03244 0.00951 0.00145 -0.04834 139 4YY -0.00180 0.04879 -0.00452 -0.00924 -0.02338 140 4ZZ -0.03096 -0.04377 -0.01455 0.01690 0.05298 141 4XY 0.00476 0.02492 0.00659 -0.01110 0.03050 142 4XZ -0.00640 0.06075 0.00506 -0.01921 0.02576 143 4YZ -0.01706 0.09321 0.00055 -0.03608 -0.06474 144 14 C 1S 0.00788 0.00179 -0.00038 0.00442 -0.00762 145 2S 0.10870 0.30128 0.00406 0.02598 -0.13609 146 2PX -0.05103 -0.13024 -0.00575 -0.11808 -0.08214 147 2PY -0.00837 0.01760 0.04177 0.05588 0.02273 148 2PZ -0.03559 -0.17454 0.06265 0.13881 0.18863 149 3S -0.60102 -1.22991 0.09733 -0.30509 0.71453 150 3PX 0.08899 -0.17849 -0.07220 0.32598 0.45986 151 3PY 0.06787 -0.11171 -0.38069 -0.27604 0.07654 152 3PZ 0.25782 0.08663 -0.09170 -0.17430 -0.23245 153 4XX -0.01774 0.03251 -0.00945 0.00129 -0.04872 154 4YY 0.00187 0.04882 0.00450 -0.00927 -0.02345 155 4ZZ 0.03094 -0.04387 0.01447 0.01694 0.05316 156 4XY 0.00477 -0.02494 0.00667 0.01107 -0.03060 157 4XZ 0.00640 0.06070 -0.00501 -0.01923 0.02583 158 4YZ -0.01709 -0.09318 0.00048 0.03606 0.06464 159 15 C 1S 0.00565 -0.00338 0.01651 0.00763 0.00632 160 2S 0.48227 -0.25496 0.05917 0.61535 0.38998 161 2PX 0.10995 -0.03875 -0.11559 0.14477 0.00022 162 2PY 0.04342 -0.00383 0.04978 0.02617 0.04939 163 2PZ 0.08674 0.12287 0.12856 0.13247 0.02076 164 3S -1.94183 0.18336 -0.89912 -2.10175 -1.58262 165 3PX -0.27128 -0.33369 -0.10018 -0.45987 0.15800 166 3PY -0.15675 -0.67601 0.28474 0.42046 0.55102 167 3PZ -1.00302 -0.89339 -0.71392 -1.01289 -0.01754 168 4XX -0.01342 -0.09733 0.04942 0.03128 0.08630 169 4YY 0.08133 0.08017 -0.01163 0.03439 -0.00421 170 4ZZ -0.02778 -0.01445 -0.01841 -0.02008 -0.03885 171 4XY 0.02207 0.03292 -0.01677 -0.00416 0.07001 172 4XZ 0.02107 -0.03603 -0.00031 0.03605 0.01485 173 4YZ -0.00758 0.04071 0.00561 -0.01075 -0.01089 174 16 H 1S 0.04799 -0.31571 0.05785 0.01537 0.12102 175 2S 0.16487 -0.57635 -0.00164 -0.07513 0.11775 176 17 H 1S -0.04803 -0.31536 -0.05807 0.01433 0.11917 177 2S -0.16516 -0.57634 0.00071 -0.07615 0.11613 178 18 H 1S -0.12881 0.35151 0.02074 -0.06646 -0.18998 179 2S -0.19473 -0.08063 -0.07422 0.23498 0.12522 180 19 H 1S -0.11746 -0.15196 -0.03953 0.04296 -0.02155 181 2S -0.05224 0.45528 0.05969 -0.12392 -0.38430 182 20 H 1S 0.11746 -0.15203 0.03937 0.04284 -0.02170 183 2S 0.05287 0.45523 -0.05964 -0.12439 -0.38594 184 21 H 1S 0.12917 0.35139 -0.02039 -0.06647 -0.18966 185 2S 0.19387 -0.08105 0.07450 0.23509 0.12685 186 22 H 1S -0.00971 -0.14383 -0.03364 0.06454 0.01610 187 2S 0.17959 0.22777 0.11827 0.28374 0.22088 188 23 H 1S 0.00976 -0.14397 0.03347 0.06504 0.01749 189 2S -0.17969 0.22774 -0.11792 0.28500 0.22322 111 112 113 114 115 V V V V V Eigenvalues -- 1.14031 1.14808 1.19959 1.20299 1.25151 1 1 C 1S -0.00003 0.00540 -0.03742 0.00074 0.03730 2 2S -0.00042 0.08110 -0.59475 0.01177 0.59596 3 2PX -0.00055 -0.04550 0.08251 -0.00168 0.02479 4 2PY -0.08542 0.00009 0.00102 0.05376 0.00013 5 2PZ -0.00002 -0.04794 0.14543 -0.00297 -0.07804 6 3S 0.00101 -0.28497 1.69050 -0.03384 -1.71906 7 3PX 0.00054 0.17404 0.16517 -0.00349 0.00821 8 3PY 0.01226 -0.00031 -0.00637 -0.28598 0.00061 9 3PZ -0.00081 -0.44381 -0.52610 0.01103 0.40216 10 4XX -0.00053 -0.12854 0.07247 -0.00157 0.05282 11 4YY 0.00019 0.02215 -0.06304 0.00132 -0.03790 12 4ZZ 0.00015 0.09979 -0.04297 0.00084 0.04175 13 4XY 0.06627 0.00003 0.00034 0.01344 -0.00002 14 4XZ -0.00027 0.03798 0.13920 -0.00298 0.00385 15 4YZ -0.02372 -0.00011 -0.00004 -0.00198 -0.00021 16 2 C 1S -0.00519 0.01874 0.00868 0.00204 0.01885 17 2S 0.36976 0.18775 0.43037 0.14364 0.48304 18 2PX -0.17559 -0.01015 -0.16735 -0.05664 -0.21614 19 2PY -0.20097 -0.00330 -0.01705 0.12817 0.09740 20 2PZ -0.08586 0.00372 -0.07224 0.13286 -0.01919 21 3S -1.25798 0.01825 -1.10452 0.62876 -0.80730 22 3PX 0.78964 0.43488 -0.21032 0.25807 0.69536 23 3PY 0.93717 0.09605 -0.01484 -0.77943 -0.39883 24 3PZ 1.11284 0.10319 -0.26906 -0.28099 0.27154 25 4XX -0.05012 0.04579 0.02255 0.01316 0.10473 26 4YY 0.00074 0.00138 0.08792 0.00700 0.00865 27 4ZZ 0.06052 0.03089 -0.11388 0.01326 -0.03674 28 4XY -0.00037 -0.06563 -0.11828 -0.01992 0.03166 29 4XZ 0.03235 0.00407 0.05502 0.05058 -0.01880 30 4YZ -0.05433 0.11565 -0.00827 0.02875 -0.08196 31 3 C 1S 0.00517 0.01872 0.00857 -0.00245 0.01888 32 2S -0.36862 0.18755 0.42229 -0.16246 0.48352 33 2PX 0.17543 -0.01030 -0.16442 0.06383 -0.21607 34 2PY -0.20093 0.00337 0.02210 0.12748 -0.09727 35 2PZ 0.08650 0.00382 -0.07771 -0.12973 -0.01912 36 3S 1.25961 0.01851 -1.12462 -0.58073 -0.81142 37 3PX -0.78882 0.43497 -0.22229 -0.25017 0.69422 38 3PY 0.93611 -0.09706 -0.01469 -0.78000 0.39484 39 3PZ -1.11236 0.10232 -0.25907 0.29152 0.27105 40 4XX 0.04975 0.04580 0.02199 -0.01425 0.10501 41 4YY -0.00065 0.00142 0.08756 -0.01071 0.00857 42 4ZZ -0.06023 0.03076 -0.11444 -0.00844 -0.03690 43 4XY -0.00110 0.06558 0.11736 -0.02471 -0.03176 44 4XZ -0.03230 0.00403 0.05266 -0.05283 -0.01878 45 4YZ -0.05450 -0.11570 0.00937 0.02819 0.08205 46 4 H 1S 0.00039 0.20225 -0.14665 0.00290 0.08979 47 2S -0.00016 -0.00208 -0.04638 0.00075 0.07227 48 5 H 1S 0.34209 0.03390 -0.18053 -0.03520 0.08927 49 2S 0.10117 0.12927 0.30184 0.12924 0.52900 50 6 H 1S -0.34201 0.03360 -0.17945 0.04248 0.08891 51 2S -0.10169 0.12872 0.29565 -0.14256 0.52841 52 7 H 1S 0.00018 -0.07463 -0.30364 0.00624 0.18731 53 2S -0.00095 0.00437 -0.38848 0.00782 0.39071 54 8 O 1S -0.00888 0.01451 -0.01745 -0.00118 -0.00473 55 2S -0.11276 0.20094 -0.30436 -0.05371 0.06986 56 2PX -0.03352 0.04195 0.34246 0.14789 -0.16434 57 2PY 0.19426 -0.02498 -0.05092 -0.05665 0.05317 58 2PZ -0.02555 -0.47705 -0.02014 0.03095 -0.05158 59 3S 0.70463 -0.59168 0.72107 -0.04473 0.08918 60 3PX -0.18151 0.04896 -0.88751 -0.25573 0.39588 61 3PY -0.34205 -0.01295 0.08242 0.17168 -0.05066 62 3PZ -0.03537 0.90276 -0.09962 -0.13578 0.15871 63 4XX -0.07074 0.10883 -0.14042 -0.02479 -0.05611 64 4YY -0.02418 0.02565 -0.03951 -0.02635 0.05011 65 4ZZ -0.02258 0.04186 -0.07857 0.02032 0.02723 66 4XY 0.01230 0.05395 -0.00741 0.02319 -0.00492 67 4XZ 0.04931 0.00479 -0.04170 -0.03460 0.03446 68 4YZ -0.01631 -0.09881 -0.05237 0.04001 -0.03915 69 9 O 1S 0.00898 0.01449 -0.01737 0.00191 -0.00470 70 2S 0.11427 0.20057 -0.30189 0.06634 0.07025 71 2PX 0.03267 0.04167 0.33579 -0.16207 -0.16386 72 2PY 0.19461 0.02494 0.04872 -0.05841 -0.05328 73 2PZ 0.02523 -0.47679 -0.02147 -0.02972 -0.05164 74 3S -0.70881 -0.59062 0.72199 0.01436 0.08744 75 3PX 0.18324 0.04949 -0.87507 0.29244 0.39475 76 3PY -0.34239 0.01305 -0.07572 0.17442 0.05143 77 3PZ 0.03676 0.90228 -0.09353 0.13898 0.15860 78 4XX 0.07169 0.10879 -0.13925 0.03078 -0.05575 79 4YY 0.02399 0.02554 -0.03837 0.02786 0.05023 80 4ZZ 0.02314 0.04167 -0.07937 -0.01703 0.02714 81 4XY 0.01213 -0.05387 0.00850 0.02291 0.00478 82 4XZ -0.04910 0.00468 -0.04024 0.03625 0.03429 83 4YZ -0.01646 0.09885 0.05394 0.03767 0.03934 84 10 C 1S -0.00078 0.01030 -0.00775 0.01098 0.00999 85 2S -0.12083 0.38074 0.00157 0.34094 0.07815 86 2PX -0.04017 0.06499 0.01113 -0.12742 -0.09254 87 2PY -0.04160 0.05377 -0.03416 -0.07479 -0.02312 88 2PZ -0.00583 0.00928 -0.02828 -0.15313 -0.07793 89 3S 0.77341 -1.15054 0.18057 0.03832 -0.64859 90 3PX 0.52484 0.06438 0.14616 0.26467 0.17479 91 3PY 0.21002 -0.16254 0.28621 -0.74288 -0.15655 92 3PZ 0.72137 0.39684 0.22912 0.98150 0.52257 93 4XX -0.04339 -0.01567 -0.00134 -0.03692 -0.03395 94 4YY -0.00533 0.04663 0.01653 0.01063 0.04265 95 4ZZ 0.02903 0.01729 -0.03656 0.06308 0.01605 96 4XY -0.02910 -0.05049 -0.00998 0.01479 0.14153 97 4XZ -0.05661 0.00726 0.07799 -0.01086 0.02798 98 4YZ -0.04893 0.05224 -0.01042 -0.03740 -0.00599 99 11 C 1S 0.00066 0.01032 -0.00818 -0.01067 0.00990 100 2S 0.11696 0.38158 -0.01199 -0.34109 0.07588 101 2PX 0.04026 0.06512 0.01668 0.12698 -0.09266 102 2PY -0.04199 -0.05379 0.03092 -0.07625 0.02286 103 2PZ 0.00670 0.00940 -0.02176 0.15432 -0.07777 104 3S -0.76380 -1.15474 0.17609 -0.04431 -0.64413 105 3PX -0.52631 0.06386 0.13284 -0.27112 0.17656 106 3PY 0.21087 0.16160 -0.31615 -0.73013 0.15676 107 3PZ -0.72729 0.39612 0.18539 -0.99155 0.52320 108 4XX 0.04373 -0.01562 0.00031 0.03706 -0.03383 109 4YY 0.00467 0.04662 0.01609 -0.01142 0.04270 110 4ZZ -0.02908 0.01733 -0.03919 -0.06158 0.01567 111 4XY -0.02966 0.05049 0.01053 0.01448 -0.14147 112 4XZ 0.05644 0.00730 0.07855 0.00756 0.02792 113 4YZ -0.04860 -0.05232 0.00868 -0.03774 0.00600 114 12 C 1S 0.00040 -0.03048 0.00114 0.01807 -0.02269 115 2S -0.48141 -0.55060 0.18053 0.14475 -0.44900 116 2PX -0.09368 0.03431 0.12480 0.06099 -0.09818 117 2PY -0.23620 -0.11125 -0.13763 -0.37496 0.02425 118 2PZ -0.07271 0.00465 -0.05214 -0.04230 0.00606 119 3S 0.30407 2.12210 -0.62028 -1.69707 0.84811 120 3PX 0.57842 -0.31769 -0.06709 -0.53532 0.73264 121 3PY 0.44566 0.55953 0.60835 1.77539 -0.18342 122 3PZ 0.24896 -0.07899 0.14956 0.07259 0.55844 123 4XX 0.05183 -0.02277 -0.10631 -0.06055 -0.02827 124 4YY -0.04501 -0.03265 0.08953 0.13411 -0.00640 125 4ZZ -0.04531 -0.00931 0.01562 -0.02820 -0.03855 126 4XY -0.04821 0.02070 -0.06519 0.00067 0.01023 127 4XZ -0.07604 -0.04124 -0.01988 -0.07223 0.04147 128 4YZ 0.02993 0.00379 -0.00335 -0.06603 0.02942 129 13 C 1S -0.03029 0.02184 -0.02551 0.01341 -0.04967 130 2S -0.35254 0.37216 -0.41062 0.15900 -1.01054 131 2PX 0.15302 -0.12475 -0.10428 -0.16625 -0.18935 132 2PY -0.00308 -0.04697 -0.01651 -0.05142 -0.10146 133 2PZ -0.02790 -0.01102 -0.02825 -0.01914 -0.03561 134 3S 1.22117 -1.52900 0.92700 -1.48574 2.07651 135 3PX -0.84403 -0.03158 0.09237 0.71146 0.42327 136 3PY -0.28573 0.37062 -0.34420 -1.10265 -0.20850 137 3PZ 0.19093 -0.30366 -0.10356 -0.40695 0.15148 138 4XX -0.08635 0.00668 0.00729 0.07621 -0.05022 139 4YY -0.01138 0.03132 -0.03882 -0.01643 -0.08256 140 4ZZ 0.04053 0.02222 -0.03449 -0.04513 -0.02760 141 4XY 0.01955 0.07479 0.03858 0.05502 -0.01016 142 4XZ -0.00170 -0.01784 0.08412 -0.00567 -0.03981 143 4YZ 0.01167 0.01898 0.10228 0.04431 -0.05633 144 14 C 1S 0.03032 0.02184 -0.02597 -0.01226 -0.04968 145 2S 0.35265 0.37210 -0.41607 -0.14004 -1.01039 146 2PX -0.15340 -0.12464 -0.09746 0.17075 -0.18900 147 2PY -0.00289 0.04704 0.01432 -0.05231 0.10145 148 2PZ 0.02925 -0.01089 -0.02744 0.02044 -0.03540 149 3S -1.22003 -1.52841 0.98486 1.44298 2.07855 150 3PX 0.84685 -0.03234 0.06393 -0.71516 0.42193 151 3PY -0.28678 -0.37198 0.29780 -1.11615 0.20546 152 3PZ -0.19248 -0.30412 -0.08645 0.41046 0.15220 153 4XX 0.08607 0.00659 0.00427 -0.07631 -0.05035 154 4YY 0.01131 0.03137 -0.03804 0.01815 -0.08251 155 4ZZ -0.04012 0.02226 -0.03268 0.04655 -0.02749 156 4XY 0.01950 -0.07476 -0.03628 0.05673 0.01036 157 4XZ 0.00152 -0.01785 0.08428 0.00227 -0.03983 158 4YZ 0.01236 -0.01895 -0.10038 0.04846 0.05644 159 15 C 1S -0.00033 -0.03049 0.00039 -0.01806 -0.02273 160 2S 0.48464 -0.55057 0.17588 -0.15102 -0.44921 161 2PX 0.09375 0.03430 0.12261 -0.06608 -0.09819 162 2PY -0.23631 0.11097 0.12134 -0.38044 -0.02497 163 2PZ 0.07314 0.00489 -0.05026 0.04429 0.00613 164 3S -0.31614 2.12269 -0.55010 1.71891 0.85085 165 3PX -0.57881 -0.31841 -0.04645 0.53710 0.73388 166 3PY 0.45084 -0.55812 -0.53356 1.79952 0.18776 167 3PZ -0.25152 -0.08013 0.14569 -0.07918 0.55713 168 4XX -0.05109 -0.02268 -0.10380 0.06504 -0.02818 169 4YY 0.04491 -0.03274 0.08401 -0.13778 -0.00669 170 4ZZ 0.04499 -0.00929 0.01687 0.02767 -0.03846 171 4XY -0.04799 -0.02070 0.06517 -0.00208 -0.01038 172 4XZ 0.07634 -0.04123 -0.01664 0.07290 0.04166 173 4YZ 0.02976 -0.00378 0.00071 -0.06607 -0.02963 174 16 H 1S -0.36951 -0.07105 -0.13303 -0.06305 -0.01836 175 2S -0.32714 0.13626 -0.19150 -0.21227 -0.26541 176 17 H 1S 0.37036 -0.07070 -0.12913 0.06871 -0.01909 177 2S 0.32811 0.13693 -0.18104 0.22061 -0.26636 178 18 H 1S 0.02257 -0.10203 0.12621 0.53994 -0.11281 179 2S 0.16304 0.03491 0.29642 0.84684 -0.30812 180 19 H 1S -0.00725 0.05971 -0.12210 -0.16666 -0.16708 181 2S -0.29512 0.16166 -0.32829 -0.08322 -0.35650 182 20 H 1S 0.00753 0.05983 -0.11476 0.17182 -0.16663 183 2S 0.29348 0.16146 -0.32394 0.09723 -0.35601 184 21 H 1S -0.02376 -0.10233 0.10369 -0.54466 -0.11423 185 2S -0.16252 0.03446 0.26088 -0.85787 -0.31002 186 22 H 1S 0.29825 0.06895 -0.18066 -0.11066 -0.17678 187 2S 0.48470 0.29218 -0.07394 -0.24560 -0.14665 188 23 H 1S -0.29752 0.06893 -0.17647 0.11848 -0.17661 189 2S -0.48293 0.29216 -0.06441 0.24892 -0.14646 116 117 118 119 120 V V V V V Eigenvalues -- 1.28989 1.31434 1.32928 1.39995 1.41508 1 1 C 1S -0.00007 0.00003 -0.02258 -0.01890 0.00005 2 2S -0.00108 0.00074 -0.45027 -0.20990 0.00064 3 2PX 0.00010 0.00007 -0.11660 -0.01168 0.00002 4 2PY 0.06246 0.20312 0.00033 0.00004 -0.01401 5 2PZ 0.00008 -0.00002 0.00343 0.00145 -0.00001 6 3S 0.00296 -0.00233 1.47591 0.84616 -0.00235 7 3PX -0.00023 -0.00013 0.16347 -0.00657 0.00014 8 3PY 0.54951 1.22195 0.00195 0.00001 -0.18467 9 3PZ -0.00043 0.00079 -0.36932 -0.17740 0.00033 10 4XX 0.00003 0.00032 -0.23544 0.00766 0.00000 11 4YY 0.00001 -0.00015 0.17128 -0.04009 0.00002 12 4ZZ -0.00010 -0.00007 0.03097 0.03389 -0.00002 13 4XY -0.03055 -0.13712 -0.00027 0.00004 0.02983 14 4XZ 0.00007 0.00015 -0.13762 0.10837 -0.00015 15 4YZ -0.13754 -0.16052 -0.00005 -0.00012 0.02506 16 2 C 1S -0.02561 -0.00965 -0.00971 -0.00079 0.01109 17 2S -0.35388 0.21657 -0.22744 -0.05457 0.43032 18 2PX -0.03935 -0.04236 0.06755 0.08513 -0.15592 19 2PY -0.01677 -0.00700 -0.03184 -0.04326 0.06703 20 2PZ -0.11249 0.13169 -0.10986 0.07895 0.05156 21 3S 1.90164 -0.79865 0.30266 0.11886 -1.17083 22 3PX 0.59305 -0.81358 0.07497 -0.22862 0.18414 23 3PY -1.30636 -0.56985 0.00299 0.15235 0.37625 24 3PZ 0.68276 -1.35394 0.26461 -0.22086 -0.27912 25 4XX -0.12544 -0.07930 -0.15454 0.20362 -0.06933 26 4YY 0.01035 0.00533 0.00760 0.02285 -0.01308 27 4ZZ 0.09121 0.00646 0.08743 -0.24567 0.08059 28 4XY -0.02505 -0.01140 0.24801 0.05567 0.02227 29 4XZ -0.04592 -0.02116 -0.11907 -0.01122 0.06155 30 4YZ 0.00493 0.00073 -0.02447 -0.07457 -0.00699 31 3 C 1S 0.02560 0.00966 -0.00968 -0.00083 -0.01112 32 2S 0.35349 -0.21583 -0.22796 -0.05544 -0.43054 33 2PX 0.03959 0.04210 0.06775 0.08533 0.15572 34 2PY -0.01661 -0.00725 0.03186 0.04344 0.06689 35 2PZ 0.11244 -0.13121 -0.11026 0.07871 -0.05178 36 3S -1.90157 0.79766 0.30381 0.12138 1.17167 37 3PX -0.59447 0.81379 0.07630 -0.22859 -0.18338 38 3PY -1.30685 -0.56937 -0.00521 -0.15179 0.37637 39 3PZ -0.68385 1.35310 0.26798 -0.21929 0.28028 40 4XX 0.12531 0.07959 -0.15433 0.20377 0.06886 41 4YY -0.01028 -0.00536 0.00750 0.02284 0.01293 42 4ZZ -0.09124 -0.00663 0.08746 -0.24581 -0.07990 43 4XY -0.02473 -0.01095 -0.24796 -0.05562 0.02247 44 4XZ 0.04601 0.02147 -0.11902 -0.01136 -0.06153 45 4YZ 0.00464 0.00070 0.02443 0.07463 -0.00732 46 4 H 1S -0.00021 0.00002 -0.00079 -0.07508 0.00020 47 2S -0.00022 0.00016 -0.13062 -0.10684 0.00026 48 5 H 1S 0.19135 -0.11244 0.10666 -0.01372 -0.02721 49 2S 0.28893 -0.20055 0.01900 -0.17486 -0.02169 50 6 H 1S -0.19167 0.11231 0.10693 -0.01360 0.02712 51 2S -0.28969 0.20056 0.01941 -0.17458 0.02222 52 7 H 1S -0.00039 0.00026 -0.15770 -0.12189 0.00029 53 2S -0.00042 0.00062 -0.42745 -0.09768 0.00028 54 8 O 1S -0.01582 -0.00325 0.02310 0.00412 0.00569 55 2S -0.08164 -0.05144 0.16098 0.02977 0.03190 56 2PX -0.29587 -0.40165 0.13311 0.09186 0.05684 57 2PY -0.01049 -0.20420 -0.03497 -0.00220 0.00033 58 2PZ 0.07504 -0.22260 -0.06920 -0.01141 0.00984 59 3S 0.80753 -0.24782 -0.83277 -0.12480 -0.28135 60 3PX 0.53492 1.42147 -0.30604 -0.27740 -0.10450 61 3PY 0.26233 0.57086 -0.09467 -0.04481 -0.07857 62 3PZ -0.05405 0.70377 0.10881 0.08983 -0.02570 63 4XX -0.09901 -0.02148 0.20344 -0.15983 -0.04798 64 4YY -0.03501 -0.10550 -0.14828 0.01980 0.02455 65 4ZZ 0.03080 0.08107 0.14103 0.16713 0.06179 66 4XY -0.07195 -0.05439 0.10621 0.07793 0.06229 67 4XZ 0.09998 -0.01025 -0.03850 0.05983 -0.01878 68 4YZ 0.03432 0.00582 0.09214 -0.11415 -0.03422 69 9 O 1S 0.01582 0.00320 0.02315 0.00411 -0.00570 70 2S 0.08127 0.05106 0.16169 0.02980 -0.03190 71 2PX 0.29655 0.40142 0.13437 0.09185 -0.05727 72 2PY -0.01036 -0.20462 0.03428 0.00206 0.00038 73 2PZ -0.07500 0.22285 -0.06868 -0.01142 -0.00983 74 3S -0.80727 0.25004 -0.83377 -0.12406 0.28150 75 3PX -0.53663 -1.42075 -0.31016 -0.27768 0.10605 76 3PY 0.26239 0.57124 0.09677 0.04499 -0.07896 77 3PZ 0.05364 -0.70398 0.10713 0.08982 0.02571 78 4XX 0.09898 0.02096 0.20352 -0.15968 0.04847 79 4YY 0.03495 0.10592 -0.14769 0.01980 -0.02454 80 4ZZ -0.03092 -0.08143 0.14097 0.16696 -0.06229 81 4XY -0.07192 -0.05418 -0.10641 -0.07785 0.06254 82 4XZ -0.10009 0.01039 -0.03828 0.05986 0.01861 83 4YZ 0.03433 0.00605 -0.09230 0.11416 -0.03453 84 10 C 1S 0.03126 -0.02915 0.00907 -0.00357 -0.04952 85 2S 0.67566 -0.56017 0.32262 0.03742 -0.90260 86 2PX 0.18874 -0.05108 0.03603 -0.05434 0.12237 87 2PY -0.03630 -0.05313 -0.07045 -0.06910 -0.02610 88 2PZ 0.04535 0.00460 -0.09303 0.00740 0.07033 89 3S -1.60802 2.59739 -0.33372 0.51020 5.14091 90 3PX -1.06464 0.20678 0.00273 0.16907 -1.04412 91 3PY -0.11284 0.12480 0.20183 0.53534 -2.76968 92 3PZ -1.10777 -0.29282 0.31188 0.09117 -2.23199 93 4XX -0.05954 -0.00894 -0.14616 -0.06630 0.11370 94 4YY 0.01024 -0.01275 0.05377 -0.02263 0.01076 95 4ZZ 0.11245 -0.03830 0.07473 0.10882 -0.15340 96 4XY -0.00815 0.00970 -0.00608 0.10967 0.02326 97 4XZ 0.04925 -0.01256 -0.05172 -0.19400 0.16051 98 4YZ 0.04945 -0.04433 -0.02247 -0.00897 -0.02018 99 11 C 1S -0.03128 0.02911 0.00910 -0.00349 0.04952 100 2S -0.67550 0.55873 0.32343 0.03896 0.90283 101 2PX -0.18850 0.05102 0.03617 -0.05442 -0.12244 102 2PY -0.03624 -0.05343 0.07033 0.06910 -0.02578 103 2PZ -0.04520 -0.00419 -0.09315 0.00738 -0.07067 104 3S 1.60890 -2.59535 -0.33733 0.50205 -5.14031 105 3PX 1.06434 -0.20692 0.00235 0.16980 1.04343 106 3PY -0.11401 0.12584 -0.20069 -0.53959 -2.77140 107 3PZ 1.10717 0.29090 0.31271 0.09378 2.23270 108 4XX 0.05964 0.00943 -0.14614 -0.06663 -0.11367 109 4YY -0.01031 0.01250 0.05380 -0.02257 -0.01064 110 4ZZ -0.11249 0.03804 0.07477 0.10916 0.15320 111 4XY -0.00779 0.00975 0.00621 -0.10960 0.02358 112 4XZ -0.04924 0.01277 -0.05164 -0.19429 -0.16023 113 4YZ 0.04939 -0.04435 0.02241 0.00899 -0.01999 114 12 C 1S 0.00266 0.00520 0.01339 0.00485 0.00690 115 2S 0.03772 -0.26569 0.15205 0.06315 -0.12565 116 2PX -0.00579 -0.11096 0.03409 0.01702 -0.01383 117 2PY -0.04654 -0.05519 0.02074 -0.03426 -0.07724 118 2PZ 0.03096 -0.07821 -0.00753 0.02839 0.19210 119 3S 0.03019 0.98482 -0.49563 -0.11351 2.03276 120 3PX -0.15884 0.18197 0.03482 -0.40250 -0.52236 121 3PY 0.85792 0.43202 0.16350 0.50504 1.92356 122 3PZ -0.02447 0.94110 0.22131 -0.51260 -0.42068 123 4XX 0.02096 -0.00185 -0.06974 0.17007 0.03996 124 4YY 0.03075 0.01266 0.03479 0.02007 0.10286 125 4ZZ -0.03158 0.01538 0.02089 -0.18129 -0.09067 126 4XY -0.07069 0.04513 0.09542 0.10154 0.21592 127 4XZ -0.01310 -0.04338 0.06407 0.12008 0.06576 128 4YZ -0.02541 -0.02134 0.02050 0.05691 0.04078 129 13 C 1S -0.00222 0.01049 -0.02369 0.01805 0.01161 130 2S -0.15553 0.22449 -0.47532 0.19982 0.13308 131 2PX 0.01345 -0.05937 -0.04680 0.11349 0.05478 132 2PY 0.01829 0.01192 -0.04040 0.04612 0.00472 133 2PZ -0.13751 0.03549 -0.06034 -0.09420 -0.16677 134 3S -0.07849 -0.79131 0.98430 -0.80233 -1.66367 135 3PX -0.34139 0.60403 0.12199 -0.40329 -1.03485 136 3PY -0.33564 -0.56162 -0.15584 0.11247 -0.09496 137 3PZ 0.32093 -0.25654 0.20551 0.07669 0.34454 138 4XX -0.05255 0.05313 0.02888 -0.14503 -0.08980 139 4YY -0.01890 0.00318 -0.02691 0.03317 0.00978 140 4ZZ 0.04490 -0.04348 -0.05765 0.12903 0.07459 141 4XY 0.03377 0.02325 -0.08175 0.06342 0.02835 142 4XZ 0.02056 -0.01863 -0.06608 -0.05471 -0.08541 143 4YZ 0.01590 -0.00508 -0.02220 -0.16985 -0.04783 144 14 C 1S 0.00234 -0.01040 -0.02371 0.01802 -0.01170 145 2S 0.15782 -0.22272 -0.47572 0.19947 -0.13440 146 2PX -0.01317 0.05949 -0.04667 0.11345 -0.05507 147 2PY 0.01806 0.01179 0.04050 -0.04611 0.00474 148 2PZ 0.13759 -0.03513 -0.06043 -0.09407 0.16671 149 3S 0.07272 0.78785 0.98503 -0.79956 1.66672 150 3PX 0.34015 -0.60421 0.12000 -0.40272 1.03545 151 3PY -0.33634 -0.56222 0.15367 -0.11299 -0.09428 152 3PZ -0.32198 0.25570 0.20590 0.07661 -0.34471 153 4XX 0.05263 -0.05300 0.02875 -0.14504 0.08978 154 4YY 0.01906 -0.00308 -0.02694 0.03313 -0.00999 155 4ZZ -0.04479 0.04348 -0.05751 0.12906 -0.07449 156 4XY 0.03357 0.02323 0.08184 -0.06327 0.02804 157 4XZ -0.02047 0.01886 -0.06615 -0.05449 0.08540 158 4YZ 0.01571 -0.00529 0.02222 0.16978 -0.04776 159 15 C 1S -0.00265 -0.00525 0.01332 0.00482 -0.00686 160 2S -0.03727 0.26577 0.15190 0.06296 0.12630 161 2PX 0.00608 0.11111 0.03434 0.01706 0.01402 162 2PY -0.04629 -0.05531 -0.02088 0.03412 -0.07711 163 2PZ -0.03090 0.07821 -0.00719 0.02815 -0.19227 164 3S -0.03008 -0.98430 -0.49539 -0.11508 -2.03536 165 3PX 0.15703 -0.18222 0.03409 -0.40186 0.52337 166 3PY 0.85635 0.43364 -0.16281 -0.50216 1.92196 167 3PZ 0.02261 -0.94210 0.21820 -0.51234 0.42097 168 4XX -0.02092 0.00192 -0.06977 0.16996 -0.03994 169 4YY -0.03068 -0.01278 0.03474 0.01991 -0.10293 170 4ZZ 0.03157 -0.01529 0.02078 -0.18112 0.09072 171 4XY -0.07062 0.04534 -0.09537 -0.10117 0.21622 172 4XZ 0.01292 0.04322 0.06421 0.11984 -0.06586 173 4YZ -0.02543 -0.02122 -0.02065 -0.05698 0.04071 174 16 H 1S 0.44773 -0.19430 -0.05035 -0.14869 0.38544 175 2S 0.74002 -0.30587 -0.06981 -0.15449 0.72762 176 17 H 1S -0.44785 0.19465 -0.05005 -0.14910 -0.38567 177 2S -0.73956 0.30636 -0.06938 -0.15517 -0.72835 178 18 H 1S 0.23836 0.03905 0.16174 0.15262 0.25653 179 2S 0.29128 -0.01229 0.04400 0.21577 0.48535 180 19 H 1S 0.02956 -0.07080 -0.08864 0.10217 0.19920 181 2S 0.03021 0.04847 -0.03615 0.18977 0.32884 182 20 H 1S -0.02918 0.07109 -0.08835 0.10196 -0.19964 183 2S -0.02963 -0.04837 -0.03604 0.18941 -0.32943 184 21 H 1S -0.23812 -0.03967 0.16152 0.15216 -0.25605 185 2S -0.29030 0.01197 0.04377 0.21489 -0.48450 186 22 H 1S 0.08450 -0.14680 -0.10354 0.09532 0.10419 187 2S 0.22194 -0.20699 -0.16693 -0.15177 0.24697 188 23 H 1S -0.08410 0.14726 -0.10320 0.09537 -0.10464 189 2S -0.22145 0.20773 -0.16643 -0.15184 -0.24707 121 122 123 124 125 V V V V V Eigenvalues -- 1.44141 1.46296 1.48673 1.53313 1.56378 1 1 C 1S -0.01050 -0.02736 -0.00001 -0.02241 0.00002 2 2S -0.19022 -0.35402 -0.00003 -0.27219 0.00015 3 2PX 0.00543 -0.03559 0.00005 -0.01989 0.00008 4 2PY 0.00007 -0.00021 0.11160 -0.00005 -0.10496 5 2PZ -0.03038 -0.03289 0.00008 -0.03929 0.00007 6 3S 0.72246 1.57123 -0.00045 1.25742 -0.00115 7 3PX -0.29685 -0.24129 0.00012 -0.27696 0.00026 8 3PY 0.00036 -0.00085 0.38383 -0.00027 -0.20241 9 3PZ 0.30780 0.08580 0.00011 0.16447 -0.00036 10 4XX 0.03063 -0.01200 0.00003 0.00888 0.00002 11 4YY 0.05455 0.04021 -0.00017 0.01868 -0.00012 12 4ZZ -0.08916 -0.02020 0.00013 -0.01470 0.00005 13 4XY -0.00007 0.00027 -0.23575 0.00003 -0.06834 14 4XZ -0.06495 0.01299 0.00005 0.01879 0.00005 15 4YZ 0.00006 -0.00025 0.45724 0.00016 0.21551 16 2 C 1S 0.00938 0.01924 -0.00276 0.01314 -0.01254 17 2S 0.16050 0.27622 -0.12717 0.33360 0.03154 18 2PX -0.10315 -0.06937 0.01672 -0.10649 -0.04723 19 2PY -0.01887 -0.00378 -0.04227 0.03979 0.00263 20 2PZ 0.07026 0.06907 -0.05206 0.06973 -0.04359 21 3S -0.41372 -0.81687 1.20580 -0.77776 -0.89692 22 3PX 0.04818 -0.02190 0.33388 0.08020 -1.05713 23 3PY -0.07450 -0.27669 -0.99054 -0.31383 -0.25493 24 3PZ -0.12789 -0.24106 0.70339 -0.15213 -0.30070 25 4XX -0.18104 0.01171 -0.06889 0.01352 0.00235 26 4YY 0.04348 0.05874 0.01659 0.05111 0.00538 27 4ZZ 0.12294 -0.08182 0.08120 -0.09625 -0.08974 28 4XY -0.25735 -0.01946 0.04580 -0.00810 0.00887 29 4XZ 0.09086 -0.02197 -0.01317 0.01941 -0.01445 30 4YZ 0.20781 -0.03224 -0.03909 -0.04737 -0.03643 31 3 C 1S 0.00937 0.01919 0.00278 0.01313 0.01250 32 2S 0.16054 0.27537 0.12732 0.33355 -0.03163 33 2PX -0.10330 -0.06919 -0.01672 -0.10651 0.04720 34 2PY 0.01876 0.00388 -0.04211 -0.03983 0.00266 35 2PZ 0.07020 0.06905 0.05216 0.06973 0.04353 36 3S -0.41314 -0.81269 -1.20569 -0.77845 0.89838 37 3PX 0.04865 -0.02202 -0.33411 0.07957 1.05706 38 3PY 0.07450 0.27964 -0.99106 0.31447 -0.25584 39 3PZ -0.12749 -0.24017 -0.70405 -0.15217 0.30062 40 4XX -0.18114 0.01178 0.06929 0.01376 -0.00251 41 4YY 0.04363 0.05877 -0.01654 0.05110 -0.00532 42 4ZZ 0.12287 -0.08191 -0.08157 -0.09654 0.08972 43 4XY 0.25729 0.01948 0.04610 0.00817 0.00864 44 4XZ 0.09096 -0.02209 0.01314 0.01932 0.01477 45 4YZ -0.20787 0.03232 -0.03919 0.04752 -0.03619 46 4 H 1S -0.08103 -0.15975 -0.00008 -0.15832 0.00014 47 2S -0.17376 -0.25730 0.00002 -0.22650 0.00028 48 5 H 1S 0.06382 0.13097 0.18143 0.10228 0.01946 49 2S -0.01724 0.03480 0.29927 0.13966 0.07215 50 6 H 1S 0.06367 0.13122 -0.18153 0.10240 -0.01992 51 2S -0.01700 0.03529 -0.29972 0.14003 -0.07243 52 7 H 1S 0.02374 -0.11249 0.00001 -0.07435 0.00007 53 2S 0.02652 -0.10809 0.00007 -0.02852 -0.00005 54 8 O 1S -0.00034 0.00210 -0.02342 0.00642 0.05018 55 2S 0.02715 0.05472 -0.35109 0.11914 0.92094 56 2PX -0.00343 0.07261 -0.02458 0.02798 -0.09157 57 2PY 0.02766 0.06628 -0.11354 0.04300 0.15005 58 2PZ 0.10057 0.06332 -0.09510 0.06281 -0.11105 59 3S -0.09085 -0.14653 1.13347 -0.30964 -2.50899 60 3PX -0.10123 -0.45878 0.01384 -0.28600 0.39552 61 3PY -0.13733 -0.28407 0.45125 -0.26258 -0.50046 62 3PZ -0.37321 -0.27421 0.29583 -0.23717 0.52260 63 4XX 0.16986 -0.02415 -0.02022 -0.02828 0.35102 64 4YY 0.02378 -0.00724 -0.17627 0.02913 0.34553 65 4ZZ -0.18454 0.07023 -0.08382 0.08699 -0.02110 66 4XY -0.06187 0.05491 0.10338 0.04250 0.03617 67 4XZ -0.04311 0.02517 -0.15555 0.04476 0.13268 68 4YZ 0.10346 -0.01735 -0.29804 -0.03498 -0.18410 69 9 O 1S -0.00033 0.00205 0.02339 0.00645 -0.05019 70 2S 0.02733 0.05400 0.35087 0.11980 -0.92121 71 2PX -0.00330 0.07231 0.02444 0.02773 0.09152 72 2PY -0.02779 -0.06603 -0.11348 -0.04313 0.15031 73 2PZ 0.10074 0.06299 0.09509 0.06265 0.11092 74 3S -0.09114 -0.14401 -1.13240 -0.31110 2.50959 75 3PX -0.10185 -0.45781 -0.01361 -0.28500 -0.39494 76 3PY 0.13778 0.28283 0.45079 0.26271 -0.50127 77 3PZ -0.37363 -0.27323 -0.29561 -0.23661 -0.52193 78 4XX 0.16978 -0.02403 0.01994 -0.02782 -0.35114 79 4YY 0.02401 -0.00770 0.17641 0.02924 -0.34547 80 4ZZ -0.18454 0.06996 0.08375 0.08690 0.02092 81 4XY 0.06187 -0.05490 0.10328 -0.04234 0.03631 82 4XZ -0.04305 0.02494 0.15561 0.04495 -0.13262 83 4YZ -0.10345 0.01762 -0.29780 0.03473 -0.18416 84 10 C 1S -0.00267 0.00159 -0.00073 0.00374 -0.00229 85 2S -0.00537 -0.17486 -0.16642 -0.13278 0.11664 86 2PX -0.07813 0.07083 -0.03896 -0.04432 0.05896 87 2PY -0.04393 0.08794 0.00480 0.07034 -0.02257 88 2PZ 0.03097 0.13658 0.06160 0.19857 -0.01882 89 3S 0.38159 -0.40341 0.87290 -0.51580 0.51279 90 3PX 0.17776 -0.07300 -0.38976 -0.20655 -0.36171 91 3PY 0.41827 -0.51737 -0.28582 -0.59158 -0.27513 92 3PZ 0.15143 -0.20544 -0.87120 -0.27137 -0.38417 93 4XX -0.14193 -0.03430 -0.01577 -0.09022 -0.08197 94 4YY 0.01132 0.00707 -0.00374 -0.06477 -0.00016 95 4ZZ 0.14460 0.02616 0.04303 0.18479 0.05811 96 4XY 0.04866 0.24108 0.02065 -0.40938 0.02184 97 4XZ -0.18521 -0.06303 -0.10524 -0.04775 0.03188 98 4YZ 0.05618 -0.00896 0.02362 0.26779 -0.01030 99 11 C 1S -0.00270 0.00165 0.00072 0.00377 0.00230 100 2S -0.00591 -0.17412 0.16606 -0.13204 -0.11647 101 2PX -0.07793 0.07048 0.03904 -0.04434 -0.05902 102 2PY 0.04395 -0.08804 0.00468 -0.07033 -0.02251 103 2PZ 0.03104 0.13654 -0.06149 0.19845 0.01893 104 3S 0.38574 -0.40758 -0.87314 -0.51953 -0.51323 105 3PX 0.17607 -0.07189 0.38974 -0.20556 0.36178 106 3PY -0.41526 0.51367 -0.28550 0.59031 -0.27532 107 3PZ 0.14915 -0.20412 0.87092 -0.26933 0.38426 108 4XX -0.14195 -0.03470 0.01598 -0.09005 0.08173 109 4YY 0.01137 0.00719 0.00374 -0.06499 0.00005 110 4ZZ 0.14458 0.02651 -0.04322 0.18482 -0.05774 111 4XY -0.04862 -0.24107 0.01997 0.40947 0.02198 112 4XZ -0.18512 -0.06349 0.10518 -0.04782 -0.03214 113 4YZ -0.05612 0.00890 0.02374 -0.26779 -0.01046 114 12 C 1S -0.01078 -0.04229 -0.00031 -0.01459 -0.02189 115 2S -0.09056 -0.48605 0.14035 -0.06204 -0.41604 116 2PX -0.03353 -0.06908 0.13445 -0.03964 -0.07321 117 2PY -0.08523 0.04518 -0.02393 0.03540 -0.06148 118 2PZ 0.06327 0.06754 -0.02437 0.01702 0.04943 119 3S 0.16282 1.74005 0.22247 0.14498 1.50782 120 3PX -0.13855 -0.09194 -0.04286 0.67296 -0.29080 121 3PY 0.35019 -0.33594 0.46274 -0.53942 0.83410 122 3PZ -0.42223 -0.09819 0.35513 0.51733 -0.25102 123 4XX 0.04844 -0.13942 -0.10996 -0.02564 0.00844 124 4YY 0.08144 0.01971 0.02678 -0.00019 0.01453 125 4ZZ -0.13998 0.07050 0.06688 0.01357 0.00615 126 4XY 0.13857 0.18369 -0.12788 0.03952 0.08413 127 4XZ 0.10017 0.10616 -0.06118 -0.05448 -0.08692 128 4YZ 0.01111 -0.16332 0.02013 0.03367 -0.07275 129 13 C 1S 0.00348 0.03315 -0.01573 -0.01338 0.03625 130 2S -0.11512 0.38871 -0.20372 -0.17991 0.45662 131 2PX -0.07360 -0.02893 0.01025 0.04532 -0.07827 132 2PY -0.04552 0.03212 0.00604 -0.05145 -0.04416 133 2PZ -0.06993 0.03211 -0.05662 0.09611 0.00799 134 3S -0.29932 -1.21925 0.51846 0.88553 -2.30573 135 3PX -0.06956 -0.05441 -0.12733 0.23063 0.02826 136 3PY 0.16014 0.32905 -0.15318 -0.14708 -0.25768 137 3PZ 0.04681 -0.26505 0.23752 0.04842 -0.35621 138 4XX -0.05378 0.20149 -0.01885 -0.00384 0.06824 139 4YY 0.00678 0.03588 -0.01412 0.05407 -0.00580 140 4ZZ 0.05463 -0.19885 0.00866 -0.05608 -0.03936 141 4XY 0.08459 -0.17032 0.01863 -0.15780 0.02845 142 4XZ -0.03513 0.03500 0.02773 -0.13541 -0.05164 143 4YZ -0.06330 0.19534 0.03728 -0.05808 0.03326 144 14 C 1S 0.00350 0.03311 0.01579 -0.01335 -0.03626 145 2S -0.11490 0.38816 0.20440 -0.17967 -0.45671 146 2PX -0.07353 -0.02912 -0.01025 0.04527 0.07833 147 2PY 0.04556 -0.03213 0.00588 0.05143 -0.04417 148 2PZ -0.07016 0.03226 0.05662 0.09622 -0.00802 149 3S -0.30177 -1.21640 -0.52038 0.88527 2.30618 150 3PX -0.07115 -0.05274 0.12710 0.23173 -0.02816 151 3PY -0.16021 -0.32861 -0.15346 0.14694 -0.25751 152 3PZ 0.04727 -0.26552 -0.23801 0.04774 0.35616 153 4XX -0.05397 0.20173 0.01917 -0.00376 -0.06815 154 4YY 0.00680 0.03583 0.01413 0.05399 0.00581 155 4ZZ 0.05479 -0.19908 -0.00896 -0.05605 0.03926 156 4XY -0.08456 0.17029 0.01891 0.15786 0.02870 157 4XZ -0.03519 0.03498 -0.02757 -0.13537 0.05155 158 4YZ 0.06332 -0.19546 0.03696 0.05816 0.03324 159 15 C 1S -0.01080 -0.04232 0.00028 -0.01459 0.02191 160 2S -0.09085 -0.48597 -0.14089 -0.06193 0.41637 161 2PX -0.03343 -0.06880 -0.13458 -0.03969 0.07323 162 2PY 0.08536 -0.04519 -0.02391 -0.03546 -0.06144 163 2PZ 0.06348 0.06718 0.02445 0.01688 -0.04949 164 3S 0.16542 1.73888 -0.22073 0.14339 -1.50861 165 3PX -0.13949 -0.09120 0.04255 0.67323 0.29095 166 3PY -0.35246 0.33739 0.46271 0.54048 0.83357 167 3PZ -0.42330 -0.09623 -0.35527 0.51713 0.25164 168 4XX 0.04840 -0.13982 0.10976 -0.02552 -0.00842 169 4YY 0.08158 0.01963 -0.02668 -0.00020 -0.01447 170 4ZZ -0.14006 0.07083 -0.06678 0.01344 -0.00623 171 4XY -0.13866 -0.18307 -0.12819 -0.03943 0.08391 172 4XZ 0.10015 0.10606 0.06138 -0.05439 0.08700 173 4YZ -0.01126 0.16331 0.02044 -0.03368 -0.07283 174 16 H 1S -0.17146 0.07865 0.16871 0.07818 0.04400 175 2S -0.16502 0.23334 0.28907 0.28771 0.17232 176 17 H 1S -0.17092 0.07829 -0.16862 0.07791 -0.04409 177 2S -0.16402 0.23260 -0.28886 0.28715 -0.17229 178 18 H 1S -0.02410 -0.24023 0.04486 -0.18971 0.06562 179 2S 0.15786 -0.32282 0.17393 -0.22250 0.12591 180 19 H 1S 0.02529 0.12233 -0.02454 -0.05450 0.07906 181 2S 0.06245 0.09218 0.00545 -0.14044 0.19856 182 20 H 1S 0.02556 0.12196 0.02472 -0.05464 -0.07918 183 2S 0.06295 0.09164 -0.00528 -0.14053 -0.19852 184 21 H 1S -0.02385 -0.24046 -0.04497 -0.18985 -0.06545 185 2S 0.15848 -0.32318 -0.17406 -0.22280 -0.12562 186 22 H 1S -0.02735 0.16916 0.10094 -0.00130 -0.13379 187 2S 0.02006 0.16232 0.18081 -0.01071 -0.27984 188 23 H 1S -0.02725 0.16908 -0.10063 -0.00158 0.13382 189 2S 0.02040 0.16202 -0.18063 -0.01116 0.27973 126 127 128 129 130 V V V V V Eigenvalues -- 1.58421 1.62899 1.64399 1.67990 1.73242 1 1 C 1S -0.04644 0.00003 -0.00003 -0.03928 0.02830 2 2S -0.53531 0.00037 -0.00029 -0.51791 0.45839 3 2PX -0.09172 0.00001 -0.00001 -0.11896 0.03045 4 2PY -0.00012 -0.04555 0.14178 -0.00011 0.00004 5 2PZ -0.04892 0.00002 0.00003 -0.08695 0.00225 6 3S 2.75021 -0.00131 0.00079 2.87747 -1.93221 7 3PX -0.45496 0.00024 -0.00006 -0.75691 0.55820 8 3PY -0.00041 -0.21954 0.48709 -0.00013 -0.00002 9 3PZ 0.07234 0.00000 0.00008 0.25002 0.35619 10 4XX -0.01584 -0.00002 -0.00002 -0.07979 -0.06673 11 4YY 0.11184 -0.00004 -0.00001 0.20631 -0.07578 12 4ZZ -0.05345 0.00006 0.00003 -0.10373 0.13794 13 4XY 0.00001 0.02118 -0.16938 0.00003 0.00013 14 4XZ -0.07359 0.00002 -0.00008 0.02826 -0.16629 15 4YZ 0.00032 0.10883 0.09259 0.00005 -0.00009 16 2 C 1S 0.04067 -0.00845 0.02739 0.00910 0.01838 17 2S 0.52732 -0.22242 0.21698 -0.04738 0.22526 18 2PX -0.01800 0.09479 -0.05089 0.00750 -0.06163 19 2PY 0.07986 -0.01172 0.09700 0.05761 -0.08118 20 2PZ 0.01408 -0.10767 -0.02660 -0.00405 0.04726 21 3S -2.00407 0.74026 -0.54184 -0.27421 -0.77751 22 3PX -0.05227 -0.04148 0.48881 0.07848 -0.16757 23 3PY -0.96031 -0.15264 -0.97620 -0.43129 -0.08320 24 3PZ -0.23890 0.08534 0.66788 0.34395 -0.28446 25 4XX -0.07834 -0.23511 0.16386 0.13934 0.05897 26 4YY 0.00169 -0.01022 -0.00343 -0.02878 -0.03156 27 4ZZ 0.10232 0.25189 -0.09970 -0.07159 0.01797 28 4XY 0.10247 0.03039 -0.07185 -0.24331 -0.13839 29 4XZ -0.07950 0.00452 -0.10590 -0.15841 -0.14888 30 4YZ -0.10892 0.08459 -0.11839 0.13205 0.05624 31 3 C 1S 0.04067 0.00840 -0.02731 0.00907 0.01828 32 2S 0.52766 0.22165 -0.21585 -0.04790 0.22386 33 2PX -0.01816 -0.09470 0.05083 0.00747 -0.06131 34 2PY -0.07981 -0.01179 0.09709 -0.05750 0.08126 35 2PZ 0.01415 0.10760 0.02659 -0.00411 0.04738 36 3S -2.00526 -0.73857 0.53889 -0.27005 -0.77171 37 3PX -0.05137 0.04169 -0.48917 0.08077 -0.16940 38 3PY 0.95979 -0.15293 -0.97550 0.43254 0.08533 39 3PZ -0.23834 -0.08478 -0.66874 0.34536 -0.28535 40 4XX -0.07819 0.23519 -0.16377 0.13927 0.05893 41 4YY 0.00162 0.01014 0.00347 -0.02862 -0.03145 42 4ZZ 0.10226 -0.25190 0.09964 -0.07163 0.01787 43 4XY -0.10241 0.03037 -0.07184 0.24341 0.13852 44 4XZ -0.07957 -0.00457 0.10574 -0.15827 -0.14891 45 4YZ 0.10907 0.08439 -0.11807 -0.13214 -0.05651 46 4 H 1S -0.25239 0.00008 -0.00011 -0.26931 0.06806 47 2S -0.34887 0.00018 -0.00010 -0.45987 0.09333 48 5 H 1S 0.27262 -0.11762 0.34731 0.22670 0.09235 49 2S 0.37632 0.01314 0.64699 0.30342 0.03843 50 6 H 1S 0.27292 0.11758 -0.34716 0.22675 0.09189 51 2S 0.37664 -0.01319 -0.64681 0.30380 0.03787 52 7 H 1S -0.23833 0.00011 -0.00011 -0.08416 0.08231 53 2S -0.20640 0.00011 -0.00008 -0.06617 0.19707 54 8 O 1S 0.00415 0.00366 -0.00936 0.04055 -0.04802 55 2S 0.02577 0.00601 -0.05065 0.59351 -0.58882 56 2PX 0.15440 -0.00058 -0.04806 0.00236 -0.00410 57 2PY 0.13991 -0.03837 0.00197 0.14698 -0.00910 58 2PZ 0.16754 0.06123 -0.08878 0.04747 0.02388 59 3S -0.08120 -0.02693 0.35232 -1.93926 2.11844 60 3PX -0.89367 -0.17015 0.36336 -0.33561 -0.07077 61 3PY -0.64934 -0.00955 0.26635 -0.87800 0.54099 62 3PZ -0.67195 -0.07603 0.31434 -0.34438 -0.17296 63 4XX 0.02997 -0.25980 0.26290 0.16602 -0.14377 64 4YY -0.05141 0.08019 -0.18218 0.18380 -0.29673 65 4ZZ 0.04483 0.18940 -0.14438 0.09029 0.02495 66 4XY 0.03613 0.10602 -0.01070 0.15155 0.00944 67 4XZ -0.02908 0.04033 0.00406 0.08166 -0.23007 68 4YZ 0.07733 -0.23901 0.04757 -0.04682 0.02468 69 9 O 1S 0.00412 -0.00366 0.00932 0.04047 -0.04802 70 2S 0.02543 -0.00609 0.05030 0.59219 -0.58857 71 2PX 0.15425 0.00051 0.04809 0.00250 -0.00408 72 2PY -0.13997 -0.03827 0.00186 -0.14685 0.00917 73 2PZ 0.16755 -0.06130 0.08892 0.04751 0.02387 74 3S -0.07968 0.02693 -0.35068 -1.93492 2.11760 75 3PX -0.89309 0.17083 -0.36415 -0.33635 -0.07077 76 3PY 0.64914 -0.00992 0.26643 0.87723 -0.54122 77 3PZ -0.67193 0.07645 -0.31497 -0.34475 -0.17295 78 4XX 0.03001 0.25984 -0.26311 0.16555 -0.14370 79 4YY -0.05164 -0.08015 0.18202 0.18340 -0.29668 80 4ZZ 0.04472 -0.18949 0.14446 0.09028 0.02492 81 4XY -0.03595 0.10601 -0.01073 -0.15151 -0.00927 82 4XZ -0.02898 -0.04035 -0.00418 0.08139 -0.23009 83 4YZ -0.07780 -0.23900 0.04763 0.04667 -0.02463 84 10 C 1S -0.00061 0.02161 0.02045 0.00957 -0.00546 85 2S 0.04537 0.48683 0.38878 0.08347 -0.06789 86 2PX 0.03384 -0.00541 0.01783 0.04119 0.06320 87 2PY -0.00400 -0.02632 -0.00988 -0.02504 -0.09791 88 2PZ -0.00576 -0.11282 -0.08258 -0.04927 0.11184 89 3S -0.09773 -2.72315 -2.46850 -0.22039 0.02396 90 3PX -0.00536 0.85707 0.57593 -0.06391 0.08485 91 3PY 0.06160 1.27723 0.53912 0.09887 0.34355 92 3PZ 0.21634 1.93377 1.67270 0.14677 0.17853 93 4XX 0.01852 0.01245 0.10257 0.12521 0.09058 94 4YY 0.03275 0.00945 0.01715 0.06441 -0.12725 95 4ZZ -0.05534 -0.05242 -0.12346 -0.18991 0.04842 96 4XY 0.03330 -0.07342 -0.08509 0.01833 0.08619 97 4XZ 0.10093 0.14828 0.17428 0.11104 0.20209 98 4YZ 0.02216 -0.03343 -0.02880 -0.09123 -0.02989 99 11 C 1S -0.00057 -0.02161 -0.02047 0.00959 -0.00548 100 2S 0.04594 -0.48673 -0.38916 0.08331 -0.06801 101 2PX 0.03386 0.00538 -0.01785 0.04118 0.06326 102 2PY 0.00390 -0.02632 -0.01001 0.02502 0.09796 103 2PZ -0.00583 0.11267 0.08274 -0.04913 0.11175 104 3S -0.10240 2.72394 2.46902 -0.22071 0.02615 105 3PX -0.00453 -0.85679 -0.57623 -0.06394 0.08439 106 3PY -0.06236 1.27756 0.54011 -0.09821 -0.34392 107 3PZ 0.21860 -1.93418 -1.67347 0.14687 0.17694 108 4XX 0.01862 -0.01253 -0.10255 0.12525 0.09068 109 4YY 0.03277 -0.00942 -0.01720 0.06439 -0.12717 110 4ZZ -0.05544 0.05241 0.12352 -0.18991 0.04829 111 4XY -0.03322 -0.07333 -0.08474 -0.01842 -0.08620 112 4XZ 0.10098 -0.14825 -0.17416 0.11102 0.20214 113 4YZ -0.02223 -0.03314 -0.02888 0.09122 0.02983 114 12 C 1S -0.05605 -0.00144 0.03656 0.02149 -0.01405 115 2S -0.72009 0.06062 0.54478 0.14481 -0.12178 116 2PX -0.06400 -0.06359 0.03476 0.07047 -0.00268 117 2PY 0.01488 0.02050 -0.01483 -0.02128 -0.09555 118 2PZ 0.08757 -0.10299 -0.06327 0.00071 -0.03772 119 3S 2.37270 -1.38886 -3.02873 -0.58274 0.45437 120 3PX 0.06919 0.14256 -0.02291 0.08822 -0.07173 121 3PY -0.03100 -1.04146 -0.96543 0.45697 0.74213 122 3PZ -0.79528 -0.09198 0.02276 0.20424 -0.02765 123 4XX 0.09334 0.13600 0.09543 0.02998 0.01172 124 4YY -0.07400 -0.01158 0.06441 -0.09226 0.01319 125 4ZZ -0.07263 -0.14076 -0.16984 0.09677 -0.03445 126 4XY -0.16164 0.11940 0.11181 -0.02568 0.08309 127 4XZ -0.06445 0.16405 0.22860 -0.04357 -0.05364 128 4YZ 0.11099 -0.04825 0.01804 -0.06223 0.16039 129 13 C 1S 0.02936 0.01373 -0.03133 -0.01083 0.01278 130 2S 0.34102 0.17023 -0.39451 -0.13460 0.14591 131 2PX -0.06276 -0.00321 0.01372 0.00108 0.05961 132 2PY 0.00882 0.01620 0.02857 0.06739 -0.04623 133 2PZ -0.01441 0.08035 0.02480 0.02399 0.07938 134 3S -1.52746 0.04603 2.13730 0.56121 -0.50113 135 3PX -0.33997 0.52627 0.51525 0.03109 -0.18460 136 3PY 0.44455 0.04252 0.31672 -0.34517 0.00000 137 3PZ -0.20617 -0.32573 0.07680 0.02725 -0.27840 138 4XX -0.11322 0.01152 -0.02953 -0.00060 -0.07462 139 4YY 0.00909 0.01787 0.01865 -0.03719 0.19545 140 4ZZ 0.14070 -0.01802 0.00710 0.02348 -0.10989 141 4XY 0.23743 -0.01242 -0.01317 -0.14318 -0.13265 142 4XZ 0.04401 0.03706 0.03742 -0.11680 -0.20779 143 4YZ -0.02290 -0.05949 -0.10127 -0.19899 -0.05940 144 14 C 1S 0.02929 -0.01376 0.03134 -0.01078 0.01251 145 2S 0.34005 -0.17057 0.39468 -0.13386 0.14257 146 2PX -0.06268 0.00324 -0.01369 0.00122 0.05923 147 2PY -0.00886 0.01635 0.02875 -0.06735 0.04611 148 2PZ -0.01443 -0.08035 -0.02468 0.02401 0.07932 149 3S -1.52258 -0.04474 -2.13765 0.55900 -0.49007 150 3PX -0.34018 -0.52594 -0.51523 0.03064 -0.18295 151 3PY -0.44577 0.04256 0.31627 0.34573 -0.00196 152 3PZ -0.20527 0.32631 -0.07652 0.02757 -0.27849 153 4XX -0.11342 -0.01155 0.02942 -0.00067 -0.07462 154 4YY 0.00920 -0.01785 -0.01848 -0.03733 0.19543 155 4ZZ 0.14074 0.01802 -0.00715 0.02373 -0.11002 156 4XY -0.23729 -0.01255 -0.01342 0.14306 0.13296 157 4XZ 0.04416 -0.03698 -0.03743 -0.11663 -0.20801 158 4YZ 0.02297 -0.05959 -0.10136 0.19896 0.05962 159 15 C 1S -0.05602 0.00149 -0.03661 0.02153 -0.01409 160 2S -0.71929 -0.05982 -0.54529 0.14524 -0.12256 161 2PX -0.06389 0.06362 -0.03496 0.07049 -0.00250 162 2PY -0.01500 0.02038 -0.01500 0.02122 0.09589 163 2PZ 0.08760 0.10285 0.06334 0.00064 -0.03746 164 3S 2.36849 1.38624 3.03006 -0.58363 0.45503 165 3PX 0.06957 -0.14310 0.02336 0.08795 -0.07078 166 3PY 0.03355 -1.04035 -0.96352 -0.45682 -0.74332 167 3PZ -0.79614 0.09214 -0.02340 0.20366 -0.02600 168 4XX 0.09346 -0.13602 -0.09529 0.03004 0.01165 169 4YY -0.07410 0.01150 -0.06454 -0.09215 0.01320 170 4ZZ -0.07270 0.14082 0.16985 0.09673 -0.03445 171 4XY 0.16157 0.11949 0.11190 0.02565 -0.08327 172 4XZ -0.06425 -0.16408 -0.22878 -0.04368 -0.05364 173 4YZ -0.11104 -0.04824 0.01808 0.06234 -0.16054 174 16 H 1S -0.06978 -0.32713 -0.15560 0.06265 -0.20911 175 2S -0.06437 -0.66272 -0.41781 -0.04241 -0.09369 176 17 H 1S -0.06989 0.32731 0.15574 0.06278 -0.20898 177 2S -0.06479 0.66278 0.41821 -0.04230 -0.09340 178 18 H 1S -0.29137 -0.08845 0.05383 0.24679 0.05979 179 2S -0.27528 -0.25823 -0.03648 0.25994 0.32651 180 19 H 1S 0.14533 -0.03915 -0.18416 -0.00297 0.05869 181 2S 0.06364 -0.12595 -0.15313 -0.12024 -0.08394 182 20 H 1S 0.14512 0.03906 0.18425 -0.00272 0.05765 183 2S 0.06353 0.12604 0.15322 -0.12007 -0.08486 184 21 H 1S -0.29155 0.08855 -0.05441 0.24679 0.06003 185 2S -0.27566 0.25808 0.03558 0.25993 0.32692 186 22 H 1S 0.06013 -0.18488 0.02884 -0.06288 0.06033 187 2S 0.16011 -0.21064 0.03036 -0.07886 0.02383 188 23 H 1S 0.06041 0.18474 -0.02883 -0.06295 0.06113 189 2S 0.16047 0.21054 -0.03019 -0.07881 0.02402 131 132 133 134 135 V V V V V Eigenvalues -- 1.74687 1.75981 1.79212 1.85799 1.87091 1 1 C 1S -0.00003 0.01565 -0.03388 -0.00002 -0.01133 2 2S -0.00035 0.25401 -0.49485 -0.00016 -0.05551 3 2PX -0.00008 0.02393 0.06426 -0.00004 0.05195 4 2PY 0.04441 0.00005 0.00008 0.01413 -0.00002 5 2PZ -0.00001 0.03630 0.02640 -0.00001 -0.00649 6 3S 0.00175 -1.19980 1.45399 0.00087 0.12219 7 3PX -0.00056 0.39481 -0.39984 -0.00019 0.05663 8 3PY 0.05370 0.00010 0.00014 0.01801 -0.00029 9 3PZ 0.00007 -0.03100 -0.66696 -0.00003 -0.36255 10 4XX -0.00006 0.01837 0.27097 -0.00003 0.31710 11 4YY 0.00015 -0.10159 -0.13628 0.00004 -0.36015 12 4ZZ -0.00009 0.06975 -0.12636 0.00000 0.06410 13 4XY 0.02588 -0.00003 -0.00007 0.00478 0.00019 14 4XZ 0.00010 -0.03447 0.14777 -0.00001 -0.01307 15 4YZ -0.01359 -0.00002 0.00004 -0.03400 0.00007 16 2 C 1S 0.03854 0.00793 0.00717 -0.00382 0.01153 17 2S 0.55587 0.11218 0.08818 0.02311 0.31145 18 2PX -0.15484 -0.00016 0.10872 -0.03036 0.05035 19 2PY 0.04913 -0.05801 -0.01462 0.00048 0.02996 20 2PZ -0.05757 0.03553 -0.01156 -0.02130 0.14139 21 3S -1.88055 -0.21709 0.24373 0.10268 -0.43549 22 3PX 1.14424 -0.09534 0.03698 0.33226 -0.02896 23 3PY 0.39724 0.13658 0.36986 0.07257 -0.07393 24 3PZ 0.78161 -0.28079 -0.07406 0.45514 -0.11309 25 4XX 0.01428 -0.04523 -0.14385 0.00178 -0.14888 26 4YY -0.00749 0.00734 0.06340 -0.00634 0.10859 27 4ZZ 0.01668 0.04911 0.06599 -0.00310 -0.00794 28 4XY 0.03395 0.02111 0.21673 0.02320 0.11808 29 4XZ 0.01696 0.00122 0.15220 0.01270 -0.13644 30 4YZ -0.13599 -0.00436 0.00201 -0.03484 0.18331 31 3 C 1S -0.03855 0.00796 0.00714 0.00382 0.01151 32 2S -0.55610 0.11269 0.08813 -0.02302 0.31165 33 2PX 0.15491 -0.00028 0.10880 0.03037 0.05037 34 2PY 0.04915 0.05804 0.01470 0.00050 -0.03039 35 2PZ 0.05745 0.03555 -0.01139 0.02130 0.14150 36 3S 1.88137 -0.21919 0.24275 -0.10265 -0.43647 37 3PX -1.14425 -0.09519 0.03434 -0.33243 -0.02874 38 3PY 0.39715 -0.13749 -0.37074 0.07262 0.07315 39 3PZ -0.78087 -0.28064 -0.07644 -0.45491 -0.11464 40 4XX -0.01401 -0.04518 -0.14391 -0.00169 -0.14912 41 4YY 0.00740 0.00736 0.06337 0.00622 0.10860 42 4ZZ -0.01682 0.04906 0.06594 0.00319 -0.00783 43 4XY 0.03413 -0.02118 -0.21676 0.02328 -0.11767 44 4XZ -0.01694 0.00121 0.15225 -0.01286 -0.13599 45 4YZ -0.13589 0.00444 -0.00213 -0.03482 -0.18308 46 4 H 1S -0.00016 0.08489 0.03394 -0.00008 0.02067 47 2S -0.00022 0.15241 0.08411 -0.00008 0.12509 48 5 H 1S 0.25700 -0.02480 -0.12279 0.04791 0.19733 49 2S 0.50237 -0.15879 -0.11295 0.14900 -0.00202 50 6 H 1S -0.25704 -0.02465 -0.12323 -0.04785 0.19666 51 2S -0.50251 -0.15872 -0.11410 -0.14898 -0.00245 52 7 H 1S 0.00002 0.03163 -0.22473 -0.00007 -0.27357 53 2S -0.00006 0.02052 -0.23144 -0.00005 -0.05989 54 8 O 1S -0.01112 -0.02497 0.02554 -0.00806 -0.00430 55 2S -0.20833 -0.36580 0.30724 -0.10233 -0.00544 56 2PX 0.00667 0.02729 0.04503 -0.00521 0.02907 57 2PY 0.02177 -0.02707 -0.05014 0.00545 0.03762 58 2PZ 0.01764 -0.01430 -0.04657 0.00650 -0.04525 59 3S 0.73691 1.22398 -1.16745 0.46586 0.14022 60 3PX -0.06992 -0.01692 0.01321 -0.09025 -0.00374 61 3PY 0.01141 0.38273 -0.16668 0.03751 0.01399 62 3PZ -0.10662 0.05596 0.26213 -0.08072 0.13627 63 4XX -0.02130 -0.07623 0.07595 -0.00472 -0.12400 64 4YY -0.09748 -0.13776 0.23689 -0.04809 -0.00305 65 4ZZ -0.01849 -0.03017 -0.11714 -0.01205 0.13872 66 4XY 0.04193 -0.04062 -0.16068 -0.00220 -0.08508 67 4XZ -0.01860 -0.11777 0.15162 -0.01500 -0.07348 68 4YZ 0.04685 0.02175 0.05542 0.01830 0.08293 69 9 O 1S 0.01119 -0.02496 0.02559 0.00808 -0.00434 70 2S 0.20938 -0.36576 0.30823 0.10268 -0.00510 71 2PX -0.00678 0.02735 0.04492 0.00521 0.02894 72 2PY 0.02168 0.02704 0.05004 0.00537 -0.03809 73 2PZ -0.01759 -0.01428 -0.04663 -0.00647 -0.04513 74 3S -0.74034 1.22363 -1.17068 -0.46689 0.13996 75 3PX 0.07003 -0.01710 0.01378 0.09007 -0.00321 76 3PY 0.01241 -0.38250 0.16728 0.03796 -0.01349 77 3PZ 0.10642 0.05582 0.26257 0.08054 0.13601 78 4XX 0.02155 -0.07620 0.07614 0.00469 -0.12378 79 4YY 0.09792 -0.13770 0.23731 0.04820 -0.00384 80 4ZZ 0.01853 -0.03024 -0.11711 0.01214 0.13924 81 4XY 0.04177 0.04067 0.16069 -0.00223 0.08460 82 4XZ 0.01888 -0.11782 0.15184 0.01505 -0.07306 83 4YZ 0.04708 -0.02181 -0.05529 0.01836 -0.08293 84 10 C 1S 0.01712 -0.00410 0.00508 0.01770 0.01323 85 2S 0.11594 -0.13920 0.03863 0.01750 0.13376 86 2PX -0.01701 -0.00719 0.06272 0.04299 -0.03972 87 2PY 0.02531 0.09392 -0.10512 0.10321 -0.00120 88 2PZ 0.05615 0.04231 0.09052 0.05767 -0.08588 89 3S -1.48086 0.04793 -0.30275 -1.31302 -0.41043 90 3PX 0.20220 0.11775 0.17634 0.30567 -0.02992 91 3PY -0.12606 -0.01320 0.40601 0.53362 -0.15297 92 3PZ 0.93795 0.13500 0.47485 0.65196 0.07527 93 4XX -0.06286 -0.10227 0.04179 0.07353 0.26332 94 4YY -0.01031 0.14236 -0.04195 -0.13179 -0.03441 95 4ZZ 0.05541 -0.03607 0.03466 0.02408 -0.16889 96 4XY 0.04566 0.02453 0.16096 -0.02956 -0.04682 97 4XZ -0.01744 0.00693 0.18073 0.11432 -0.19659 98 4YZ 0.00328 0.15735 0.05030 0.03155 -0.03468 99 11 C 1S -0.01712 -0.00411 0.00504 -0.01770 0.01323 100 2S -0.11597 -0.13949 0.03823 -0.01735 0.13385 101 2PX 0.01676 -0.00726 0.06281 -0.04295 -0.03975 102 2PY 0.02494 -0.09384 0.10514 0.10319 0.00095 103 2PZ -0.05643 0.04238 0.09052 -0.05782 -0.08595 104 3S 1.48141 0.04957 -0.29896 1.31336 -0.41160 105 3PX -0.20250 0.11717 0.17536 -0.30569 -0.02947 106 3PY -0.12506 0.01431 -0.40562 0.53386 0.15340 107 3PZ -0.93854 0.13397 0.47221 -0.65216 0.07585 108 4XX 0.06250 -0.10230 0.04165 -0.07334 0.26328 109 4YY 0.01080 0.14245 -0.04184 0.13174 -0.03448 110 4ZZ -0.05563 -0.03608 0.03470 -0.02419 -0.16871 111 4XY 0.04609 -0.02451 -0.16100 -0.02950 0.04670 112 4XZ 0.01705 0.00674 0.18055 -0.11437 -0.19677 113 4YZ 0.00312 -0.15730 -0.05038 0.03164 0.03449 114 12 C 1S 0.02762 -0.00160 -0.00854 0.00401 0.00630 115 2S 0.50725 -0.31133 -0.28764 -0.12691 0.07751 116 2PX -0.02851 0.12846 -0.01924 -0.03717 -0.05614 117 2PY 0.13579 -0.10980 -0.10715 -0.05721 0.05495 118 2PZ -0.13705 0.19060 0.03778 0.05339 0.03730 119 3S -0.90955 0.57627 0.84670 -0.51281 -0.12205 120 3PX -0.59681 -0.21035 -0.13634 0.30373 0.29115 121 3PY -0.60354 0.49926 1.03578 -0.60087 0.09853 122 3PZ -0.75408 -0.27242 0.06145 -0.55110 0.11956 123 4XX 0.08682 -0.01756 0.03358 -0.31116 0.15424 124 4YY 0.02221 0.01368 0.03361 0.12850 -0.11007 125 4ZZ -0.06476 0.02217 -0.02842 0.18704 0.02710 126 4XY -0.10278 -0.19840 -0.01976 0.11436 0.17323 127 4XZ -0.03267 0.10320 -0.05323 0.12154 -0.16813 128 4YZ -0.05034 -0.17142 0.10765 -0.39391 -0.14884 129 13 C 1S 0.11684 0.00444 0.00958 0.01409 -0.01519 130 2S 1.49937 0.23550 0.15399 -0.09670 -0.08419 131 2PX 0.18771 -0.05690 0.02596 0.01529 -0.03129 132 2PY -0.04717 0.24759 0.02931 -0.01923 0.01979 133 2PZ 0.03901 -0.05333 0.02560 -0.13117 0.00298 134 3S -4.80985 -0.54367 -0.55621 0.18732 0.43684 135 3PX -0.56736 -0.09752 -0.19460 -0.70967 -0.01558 136 3PY -0.93630 -0.26657 -0.12990 0.18650 -0.18171 137 3PZ -0.05060 -0.07202 -0.26681 1.21693 0.09434 138 4XX -0.06483 0.10235 -0.01109 0.15439 0.13324 139 4YY -0.02997 -0.29908 0.10369 -0.04361 -0.12695 140 4ZZ 0.14995 0.17261 -0.09494 -0.09037 0.02249 141 4XY 0.12619 -0.23921 -0.20378 -0.07296 0.09534 142 4XZ 0.12870 0.01821 -0.20957 0.25945 -0.14073 143 4YZ 0.01818 -0.27382 -0.09729 0.24784 -0.00516 144 14 C 1S -0.11688 0.00453 0.00944 -0.01411 -0.01526 145 2S -1.49989 0.23673 0.15216 0.09633 -0.08513 146 2PX -0.18796 -0.05689 0.02563 -0.01529 -0.03128 147 2PY -0.04736 -0.24748 -0.02938 -0.01913 -0.01995 148 2PZ -0.03925 -0.05329 0.02553 0.13114 0.00293 149 3S 4.81137 -0.54835 -0.55103 -0.18626 0.44074 150 3PX 0.56781 -0.09786 -0.19358 0.70993 -0.01570 151 3PY -0.93637 0.26728 0.12902 0.18645 0.18125 152 3PZ 0.05118 -0.07267 -0.26712 -1.21672 0.09541 153 4XX 0.06495 0.10229 -0.01105 -0.15451 0.13321 154 4YY 0.02920 -0.29929 0.10359 0.04354 -0.12684 155 4ZZ -0.14938 0.17292 -0.09493 0.09056 0.02237 156 4XY 0.12597 0.23889 0.20393 -0.07305 -0.09490 157 4XZ -0.12807 0.01833 -0.20973 -0.25911 -0.14086 158 4YZ 0.01824 0.27373 0.09742 0.24759 0.00529 159 15 C 1S -0.02759 -0.00161 -0.00859 -0.00399 0.00636 160 2S -0.50689 -0.31130 -0.28853 0.12746 0.07827 161 2PX 0.02883 0.12854 -0.01918 0.03712 -0.05606 162 2PY 0.13556 0.10973 0.10734 -0.05732 -0.05510 163 2PZ 0.13715 0.19056 0.03802 -0.05342 0.03738 164 3S 0.90809 0.57804 0.84949 0.51121 -0.12534 165 3PX 0.59674 -0.21128 -0.13613 -0.30375 0.29144 166 3PY -0.60162 -0.49994 -1.03728 -0.59990 -0.09789 167 3PZ 0.75376 -0.27290 0.06264 0.55125 0.11941 168 4XX -0.08708 -0.01735 0.03349 0.31121 0.15399 169 4YY -0.02218 0.01364 0.03354 -0.12844 -0.11039 170 4ZZ 0.06493 0.02204 -0.02833 -0.18716 0.02758 171 4XY -0.10235 0.19862 0.01992 0.11415 -0.17339 172 4XZ 0.03301 0.10306 -0.05335 -0.12188 -0.16788 173 4YZ -0.04979 0.17117 -0.10781 -0.39381 0.14889 174 16 H 1S -0.04256 -0.12976 -0.27924 -0.15670 0.20260 175 2S -0.15368 -0.03047 -0.18398 -0.22001 0.02931 176 17 H 1S 0.04311 -0.12948 -0.27899 0.15680 0.20249 177 2S 0.15386 -0.03005 -0.18333 0.22008 0.02939 178 18 H 1S -0.07148 0.01542 0.13121 -0.16116 0.12815 179 2S -0.11445 0.14224 0.29891 -0.17109 0.05992 180 19 H 1S 0.40379 0.03230 0.01291 0.32222 -0.07182 181 2S 0.36239 0.01717 -0.01041 0.39735 -0.00904 182 20 H 1S -0.40392 0.03250 0.01237 -0.32234 -0.07182 183 2S -0.36223 0.01734 -0.01098 -0.39737 -0.00910 184 21 H 1S 0.07119 0.01530 0.13131 0.16108 0.12865 185 2S 0.11363 0.14243 0.29916 0.17088 0.05987 186 22 H 1S -0.40039 0.02269 0.03394 0.16969 -0.21922 187 2S -0.15299 0.02447 0.01216 0.34449 -0.01608 188 23 H 1S 0.40030 0.02234 0.03436 -0.16973 -0.21886 189 2S 0.15293 0.02413 0.01209 -0.34445 -0.01557 136 137 138 139 140 V V V V V Eigenvalues -- 1.89380 1.89864 1.94415 1.96130 1.96313 1 1 C 1S 0.00001 -0.00270 0.01003 0.00012 -0.01277 2 2S 0.00007 0.03833 0.06334 0.00037 -0.03934 3 2PX 0.00005 0.02464 0.01171 0.00049 -0.06462 4 2PY 0.09351 0.00006 -0.00009 -0.08861 -0.00065 5 2PZ -0.00007 0.01396 0.01086 -0.00059 0.09070 6 3S -0.00038 -0.16603 -0.44901 -0.00318 0.36473 7 3PX 0.00039 -0.06129 0.28291 0.00235 -0.38025 8 3PY 0.20594 0.00007 -0.00002 0.06790 0.00065 9 3PZ -0.00055 -0.11037 -0.10922 -0.00562 0.89922 10 4XX 0.00028 0.25401 -0.15182 0.00133 -0.18026 11 4YY -0.00021 -0.26790 0.14222 0.00055 -0.08412 12 4ZZ -0.00007 0.01571 -0.00134 -0.00208 0.29431 13 4XY -0.06670 0.00010 -0.00023 -0.18840 -0.00146 14 4XZ -0.00021 0.10425 -0.10452 -0.00170 0.29785 15 4YZ -0.03567 -0.00009 0.00007 -0.06423 -0.00061 16 2 C 1S -0.00195 0.00909 -0.00045 -0.01890 -0.00049 17 2S -0.06779 -0.02223 0.08796 -0.28025 0.05543 18 2PX 0.02195 0.09235 -0.06286 0.10929 -0.04324 19 2PY 0.21528 -0.01381 0.01752 0.00039 -0.13984 20 2PZ -0.00017 0.11540 -0.06982 -0.02105 0.00708 21 3S -0.34073 0.08309 -0.25142 0.78319 0.00823 22 3PX 0.11940 -0.01372 -0.01045 -0.28543 0.02252 23 3PY 0.57932 0.03138 0.00546 0.25513 0.18814 24 3PZ -0.38890 0.08033 -0.28781 0.08699 0.06585 25 4XX -0.01546 0.02754 -0.10337 0.00994 0.03490 26 4YY -0.05871 0.03352 0.07687 0.02951 -0.23735 27 4ZZ 0.08186 -0.03746 -0.01151 0.00366 0.24218 28 4XY -0.24174 0.14057 -0.06263 -0.11416 0.13478 29 4XZ 0.11528 -0.08104 0.17363 -0.03597 0.04633 30 4YZ -0.10707 0.32061 -0.29387 0.03440 0.11918 31 3 C 1S 0.00195 0.00902 -0.00039 0.01890 -0.00025 32 2S 0.06806 -0.02341 0.08928 0.27886 0.05909 33 2PX -0.02194 0.09261 -0.06315 -0.10874 -0.04474 34 2PY 0.21499 0.01399 -0.01774 -0.00147 0.13993 35 2PZ 0.00043 0.11528 -0.06967 0.02113 0.00743 36 3S 0.34004 0.08897 -0.25774 -0.78261 -0.00175 37 3PX -0.11915 -0.01290 -0.01172 0.28539 0.02601 38 3PY 0.57995 -0.02996 -0.00705 0.25788 -0.18432 39 3PZ 0.38886 0.08223 -0.29017 -0.08708 0.06460 40 4XX 0.01505 0.02764 -0.10347 -0.01013 0.03477 41 4YY 0.05918 0.03375 0.07659 -0.02639 -0.23770 42 4ZZ -0.08213 -0.03759 -0.01144 -0.00704 0.24202 43 4XY -0.24192 -0.14042 0.06236 -0.11267 -0.13641 44 4XZ -0.11541 -0.08123 0.17390 0.03520 0.04686 45 4YZ -0.10711 -0.32080 0.29413 0.03498 -0.11881 46 4 H 1S 0.00030 -0.00903 0.10259 0.00366 -0.54668 47 2S 0.00016 0.08888 0.07137 0.00165 -0.25232 48 5 H 1S -0.30626 0.28882 -0.29181 -0.17503 0.05134 49 2S -0.18568 -0.11189 0.03208 -0.08560 -0.04391 50 6 H 1S 0.30657 0.28890 -0.29199 0.17536 0.05383 51 2S 0.18591 -0.11163 0.03172 0.08612 -0.04283 52 7 H 1S -0.00037 -0.06169 0.01069 -0.00221 0.37937 53 2S -0.00013 0.03701 -0.07699 -0.00115 0.20249 54 8 O 1S -0.01320 0.00779 -0.01632 -0.01398 0.01117 55 2S 0.01151 0.00703 -0.19229 0.01381 -0.00647 56 2PX -0.03038 0.01860 0.01163 0.07691 0.05653 57 2PY 0.18875 -0.00387 -0.01986 0.12025 -0.02794 58 2PZ 0.06684 0.03450 -0.05049 0.06634 0.19193 59 3S 0.17864 -0.12218 0.71097 0.23390 -0.20370 60 3PX 0.12933 0.18212 -0.17189 -0.19988 0.04664 61 3PY -0.25008 0.00777 0.20234 -0.15523 -0.02222 62 3PZ -0.13367 0.05675 0.06272 -0.12923 -0.42287 63 4XX 0.14392 -0.04564 -0.00589 0.04803 0.08498 64 4YY -0.43056 0.00349 -0.05049 -0.20188 -0.01788 65 4ZZ 0.21900 0.07874 -0.07588 0.09347 -0.04017 66 4XY 0.32664 -0.04778 -0.00970 0.02928 0.05444 67 4XZ 0.18702 -0.00881 -0.01110 0.04291 -0.07463 68 4YZ 0.00817 -0.00935 0.06409 0.00139 -0.37980 69 9 O 1S 0.01318 0.00774 -0.01626 0.01387 0.01138 70 2S -0.01159 0.00628 -0.19155 -0.01415 -0.00663 71 2PX 0.03041 0.01878 0.01139 -0.07758 0.05540 72 2PY 0.18863 0.00390 0.01991 0.11998 0.02971 73 2PZ -0.06703 0.03458 -0.05065 -0.06864 0.19088 74 3S -0.17801 -0.11934 0.70769 -0.23098 -0.20738 75 3PX -0.12937 0.18104 -0.17068 0.19973 0.04928 76 3PY -0.25010 -0.00824 -0.20190 -0.15559 0.02007 77 3PZ 0.13424 0.05622 0.06331 0.13460 -0.42084 78 4XX -0.14430 -0.04597 -0.00551 -0.04915 0.08429 79 4YY 0.43053 0.00325 -0.05016 0.20196 -0.01499 80 4ZZ -0.21863 0.07884 -0.07608 -0.09284 -0.04144 81 4XY 0.32685 0.04799 0.00942 0.02980 -0.05391 82 4XZ -0.18699 -0.00899 -0.01095 -0.04181 -0.07530 83 4YZ 0.00777 0.00931 -0.06408 -0.00342 0.37976 84 10 C 1S -0.00163 -0.00993 0.00566 0.00070 -0.00324 85 2S 0.05081 -0.28339 -0.13730 0.03649 -0.01336 86 2PX -0.01322 -0.01649 -0.02079 0.00763 0.03722 87 2PY 0.06278 0.08986 0.09745 -0.19537 0.05648 88 2PZ -0.03499 0.03360 -0.00281 0.02761 0.01005 89 3S -0.19963 0.52761 0.04021 -0.06115 0.21519 90 3PX 0.09106 -0.09343 0.01426 -0.20052 -0.02600 91 3PY -0.13272 -0.10946 -0.09028 0.47249 -0.01323 92 3PZ 0.14808 -0.28791 0.10531 -0.43204 -0.00382 93 4XX -0.04482 -0.21390 0.06223 0.09615 -0.03054 94 4YY 0.00511 0.18711 0.21739 0.04566 0.08794 95 4ZZ 0.05672 -0.05039 -0.26796 -0.16777 -0.06885 96 4XY 0.04519 -0.09916 -0.00864 -0.04672 0.10064 97 4XZ -0.04323 0.11111 -0.00037 -0.01518 0.01820 98 4YZ 0.05728 -0.08694 0.07405 -0.17733 0.17916 99 11 C 1S 0.00168 -0.00992 0.00565 -0.00068 -0.00325 100 2S -0.05034 -0.28339 -0.13745 -0.03643 -0.01405 101 2PX 0.01319 -0.01650 -0.02085 -0.00815 0.03712 102 2PY 0.06282 -0.08958 -0.09771 -0.19462 -0.05905 103 2PZ 0.03479 0.03367 -0.00283 -0.02773 0.00978 104 3S 0.19800 0.52808 0.03997 0.05891 0.21638 105 3PX -0.09112 -0.09362 0.01468 0.20086 -0.02354 106 3PY -0.13226 0.10878 0.09102 0.47204 0.01948 107 3PZ -0.14762 -0.28836 0.10584 0.43170 0.00152 108 4XX 0.04549 -0.21376 0.06210 -0.09629 -0.03177 109 4YY -0.00528 0.18709 0.21734 -0.04674 0.08734 110 4ZZ -0.05707 -0.05057 -0.26773 0.16900 -0.06668 111 4XY 0.04518 0.09937 0.00876 -0.04525 -0.10110 112 4XZ 0.04272 0.11133 -0.00057 0.01517 0.01836 113 4YZ 0.05738 0.08715 -0.07439 -0.17473 -0.18144 114 12 C 1S 0.00688 0.00072 -0.00370 -0.03405 0.00076 115 2S 0.12257 -0.05003 -0.03669 -0.51903 0.26253 116 2PX -0.02207 0.00847 -0.01688 -0.02754 -0.01708 117 2PY 0.07398 0.02292 0.07904 -0.13232 0.09144 118 2PZ 0.01197 -0.03455 0.09694 0.04009 0.05953 119 3S -0.37235 -0.19600 0.29758 1.65478 -0.41395 120 3PX 0.07975 -0.02830 0.11708 0.03621 0.05282 121 3PY -0.10651 -0.38726 0.24247 -0.20668 -0.16850 122 3PZ -0.15711 -0.22999 -0.29339 -0.07609 -0.09733 123 4XX -0.01864 -0.15288 0.04389 -0.08347 -0.01414 124 4YY -0.14074 -0.01475 -0.08309 0.40723 0.05072 125 4ZZ 0.14448 0.12043 0.10763 -0.26808 -0.00921 126 4XY 0.05848 -0.00318 0.18592 -0.09382 0.06505 127 4XZ -0.02718 0.17919 -0.06290 -0.07015 -0.10338 128 4YZ 0.01846 -0.02820 -0.23066 0.10049 -0.08624 129 13 C 1S -0.00283 0.02383 0.02064 -0.00046 -0.00895 130 2S 0.04883 -0.16107 -0.09664 0.02472 -0.04183 131 2PX 0.04455 -0.03752 -0.00140 -0.02434 -0.00023 132 2PY 0.02901 -0.10540 -0.08816 -0.11207 -0.03935 133 2PZ 0.01586 0.00913 0.00750 0.02532 0.02990 134 3S 0.04187 -0.15358 -0.25311 -0.14537 0.21283 135 3PX -0.31826 0.04833 -0.27378 0.24431 -0.00402 136 3PY -0.04639 0.28933 0.12878 0.58857 0.00987 137 3PZ 0.16357 0.12728 0.10504 -0.25047 0.03667 138 4XX 0.01834 -0.18388 -0.13974 -0.01149 0.01518 139 4YY 0.02102 0.29131 0.29818 -0.02064 0.00662 140 4ZZ -0.04932 -0.09708 -0.13190 0.05089 -0.02342 141 4XY -0.13265 0.06355 0.10167 0.23450 0.09112 142 4XZ -0.07612 0.17933 -0.04111 0.11340 -0.11795 143 4YZ -0.00133 -0.14293 -0.21546 0.17687 0.01061 144 14 C 1S 0.00279 0.02388 0.02058 0.00057 -0.00894 145 2S -0.04902 -0.16032 -0.09758 -0.02414 -0.04240 146 2PX -0.04459 -0.03748 -0.00149 0.02427 -0.00001 147 2PY 0.02900 0.10558 0.08796 -0.11264 0.03789 148 2PZ -0.01586 0.00927 0.00745 -0.02570 0.02950 149 3S -0.04092 -0.15647 -0.24965 0.14275 0.21493 150 3PX 0.31807 0.04831 -0.27301 -0.24354 -0.00670 151 3PY -0.04601 -0.28931 -0.12874 0.58873 -0.00238 152 3PZ -0.16345 0.12620 0.10554 0.24996 0.03987 153 4XX -0.01804 -0.18390 -0.13981 0.01127 0.01524 154 4YY -0.02121 0.29124 0.29821 0.02025 0.00689 155 4ZZ 0.04929 -0.09697 -0.13185 -0.05029 -0.02396 156 4XY -0.13291 -0.06385 -0.10117 0.23598 -0.08819 157 4XZ 0.07573 0.17937 -0.04110 -0.11157 -0.11919 158 4YZ -0.00144 0.14278 0.21593 0.17698 -0.00823 159 15 C 1S -0.00688 0.00065 -0.00363 0.03408 0.00120 160 2S -0.12252 -0.05097 -0.03556 0.51542 0.26911 161 2PX 0.02193 0.00831 -0.01669 0.02773 -0.01668 162 2PY 0.07384 -0.02281 -0.07919 -0.13090 -0.09305 163 2PZ -0.01195 -0.03459 0.09697 -0.04104 0.05906 164 3S 0.37284 -0.19240 0.29365 -1.65019 -0.43518 165 3PX -0.07906 -0.02807 0.11680 -0.03713 0.05212 166 3PY -0.10699 0.38697 -0.24206 -0.20859 0.16573 167 3PZ 0.15772 -0.23009 -0.29314 0.07747 -0.09633 168 4XX 0.01904 -0.15264 0.04375 0.08345 -0.01311 169 4YY 0.14042 -0.01438 -0.08352 -0.40776 0.04557 170 4ZZ -0.14438 0.11994 0.10798 0.26817 -0.00584 171 4XY 0.05813 0.00318 -0.18575 -0.09280 -0.06603 172 4XZ 0.02668 0.17894 -0.06248 0.07180 -0.10227 173 4YZ 0.01875 0.02810 0.23066 0.09901 0.08766 174 16 H 1S -0.04327 0.07889 0.02883 0.20880 -0.13168 175 2S 0.01304 0.02472 -0.03729 0.00000 0.01456 176 17 H 1S 0.04375 0.07900 0.02862 -0.20711 -0.13435 177 2S -0.01298 0.02461 -0.03721 -0.00014 0.01463 178 18 H 1S 0.13167 -0.03171 0.14746 -0.55431 -0.00541 179 2S -0.04584 -0.14997 0.05661 -0.11554 -0.02170 180 19 H 1S 0.06498 0.23207 0.24555 -0.08345 -0.03578 181 2S 0.02740 0.02899 0.01335 0.05766 -0.00010 182 20 H 1S -0.06515 0.23201 0.24538 0.08376 -0.03470 183 2S -0.02742 0.02893 0.01311 -0.05771 -0.00094 184 21 H 1S -0.13137 -0.03233 0.14811 0.55426 0.00165 185 2S 0.04600 -0.15012 0.05678 0.11577 -0.02018 186 22 H 1S 0.07045 0.14634 -0.02355 -0.07457 -0.11082 187 2S 0.11790 0.00974 -0.08316 -0.23733 0.00110 188 23 H 1S -0.07097 0.14609 -0.02343 0.07626 -0.10995 189 2S -0.11799 0.00930 -0.08295 0.23747 0.00407 141 142 143 144 145 V V V V V Eigenvalues -- 1.98887 2.01313 2.01546 2.02322 2.05921 1 1 C 1S -0.00009 -0.03851 0.00021 -0.03328 -0.02136 2 2S -0.00008 -0.27304 0.00092 -0.17161 0.06526 3 2PX -0.00026 -0.05865 0.00040 -0.05620 -0.11817 4 2PY 0.28710 -0.00048 -0.18088 -0.00096 -0.00034 5 2PZ 0.00002 0.04158 -0.00003 0.00947 -0.13654 6 3S 0.00208 1.26747 -0.00633 1.06323 0.80379 7 3PX 0.00002 -0.21508 0.00073 -0.16361 0.28786 8 3PY -0.17175 0.00030 0.08590 0.00046 0.00008 9 3PZ -0.00016 -0.43093 -0.00058 0.27586 -0.56959 10 4XX -0.00018 0.11724 0.00046 -0.10984 0.06204 11 4YY -0.00043 -0.22081 0.00107 -0.19975 0.03665 12 4ZZ 0.00056 0.10279 -0.00175 0.36420 -0.07715 13 4XY 0.59544 -0.00084 -0.32166 -0.00183 -0.00029 14 4XZ -0.00020 0.01882 0.00053 -0.07401 -0.43816 15 4YZ 0.23822 -0.00056 -0.14650 -0.00081 -0.00061 16 2 C 1S 0.00010 -0.00264 -0.00345 0.00576 0.00042 17 2S -0.11788 0.11054 0.20682 0.31594 0.13699 18 2PX -0.05773 0.21844 0.00424 0.01547 -0.01617 19 2PY 0.07303 0.00642 -0.00958 -0.11383 -0.21806 20 2PZ -0.01392 0.05428 0.08240 0.00523 -0.01411 21 3S -0.26779 0.47801 -0.86059 -0.16508 0.04706 22 3PX -0.32161 -0.42562 -0.55306 -0.05413 0.10700 23 3PY 0.12676 0.40215 0.39734 0.35872 0.23234 24 3PZ -0.56255 -0.14415 -0.93258 -0.27120 0.13992 25 4XX 0.09350 -0.12308 -0.06475 -0.10414 0.35799 26 4YY -0.08787 0.03043 0.03796 -0.12134 -0.43309 27 4ZZ -0.06275 0.13850 -0.04071 0.21528 0.13693 28 4XY -0.06802 -0.09601 -0.02816 -0.01438 0.02769 29 4XZ 0.14707 -0.36558 0.15818 0.07861 0.04101 30 4YZ -0.04005 -0.18862 0.08479 -0.14920 0.06893 31 3 C 1S -0.00012 -0.00260 0.00343 0.00586 0.00033 32 2S 0.11810 0.10955 -0.20942 0.31524 0.13426 33 2PX 0.05805 0.21831 -0.00475 0.01518 -0.01593 34 2PY 0.07326 -0.00659 -0.01081 0.11359 0.21806 35 2PZ 0.01392 0.05395 -0.08243 0.00466 -0.01444 36 3S 0.26930 0.48036 0.86008 -0.16315 0.05809 37 3PX 0.32117 -0.42463 0.55415 -0.05031 0.10839 38 3PY 0.12537 -0.40093 0.40154 -0.35646 -0.22880 39 3PZ 0.56225 -0.14169 0.93458 -0.26468 0.14447 40 4XX -0.09367 -0.12254 0.06531 -0.10364 0.35868 41 4YY 0.08748 0.03006 -0.03644 -0.12192 -0.43320 42 4ZZ 0.06344 0.13849 0.03853 0.21580 0.13675 43 4XY -0.06785 0.09613 -0.02853 0.01388 -0.02711 44 4XZ -0.14716 -0.36579 -0.15834 0.07725 0.04043 45 4YZ -0.03935 0.18880 0.08334 0.15009 -0.06914 46 4 H 1S -0.00057 -0.14163 0.00199 -0.42738 0.21688 47 2S -0.00009 0.04158 0.00058 -0.14313 0.01796 48 5 H 1S -0.15537 -0.26085 -0.15086 -0.24627 0.08940 49 2S -0.16003 -0.21282 -0.29990 -0.08198 -0.01905 50 6 H 1S 0.15441 -0.26037 0.15337 -0.24485 0.08978 51 2S 0.15959 -0.21211 0.30112 -0.07958 -0.01810 52 7 H 1S -0.00043 -0.22488 0.00100 -0.12257 -0.51865 53 2S -0.00029 -0.19380 0.00028 0.00356 -0.20164 54 8 O 1S 0.02357 -0.00462 0.00012 -0.00236 0.02095 55 2S -0.04015 0.49141 0.33034 0.22960 0.15576 56 2PX -0.22161 -0.13670 0.07778 0.06160 0.18413 57 2PY -0.16814 0.09289 0.17387 0.04809 0.01847 58 2PZ -0.10064 -0.13833 -0.00949 0.04010 0.00386 59 3S -0.44316 -0.92419 -0.89842 -0.41981 -0.65177 60 3PX 0.39408 0.09906 0.05088 -0.16890 -0.32897 61 3PY 0.06731 -0.19255 -0.29917 -0.08362 -0.22447 62 3PZ 0.17574 0.18630 0.09313 -0.13955 0.14562 63 4XX 0.02032 0.00892 0.06572 0.02177 -0.03527 64 4YY 0.08999 0.17753 -0.00875 0.08535 0.05432 65 4ZZ -0.07282 -0.00068 0.09462 -0.03849 0.08699 66 4XY 0.25552 -0.04692 -0.05237 -0.07995 -0.16914 67 4XZ 0.08352 -0.17507 -0.03934 -0.09851 0.10852 68 4YZ 0.06873 -0.01691 -0.04264 -0.16743 0.14076 69 9 O 1S -0.02357 -0.00460 -0.00012 -0.00230 0.02092 70 2S 0.04167 0.49023 -0.33351 0.22706 0.15388 71 2PX 0.22167 -0.13711 -0.07832 0.06060 0.18411 72 2PY -0.16843 -0.09216 0.17447 -0.04627 -0.01795 73 2PZ 0.10050 -0.13863 0.00937 0.03999 0.00370 74 3S 0.43987 -0.92174 0.90503 -0.41438 -0.64608 75 3PX -0.39428 0.09912 -0.04932 -0.16827 -0.33008 76 3PY 0.06810 0.19154 -0.30062 0.08108 0.22300 77 3PZ -0.17552 0.18668 -0.09244 -0.13968 0.14562 78 4XX -0.02026 0.00879 -0.06590 0.02132 -0.03560 79 4YY -0.08962 0.17765 0.00767 0.08581 0.05406 80 4ZZ 0.07288 -0.00116 -0.09439 -0.03954 0.08677 81 4XY 0.25594 0.04651 -0.05331 0.07935 0.16902 82 4XZ -0.08378 -0.17508 0.04033 -0.09794 0.10848 83 4YZ 0.06897 0.01649 -0.04405 0.16704 -0.14136 84 10 C 1S -0.00521 -0.00912 -0.01024 0.01045 0.00449 85 2S -0.16793 -0.05600 -0.45364 0.05550 0.13641 86 2PX 0.02957 -0.00743 0.03178 -0.05727 -0.02367 87 2PY -0.01967 0.04920 0.08811 -0.13728 -0.01501 88 2PZ 0.06782 0.00314 0.12966 -0.01314 -0.02544 89 3S 0.57479 0.51145 1.61243 -0.49375 0.02036 90 3PX -0.16687 0.06242 -0.23883 0.05834 0.04209 91 3PY -0.11661 0.02317 -0.72241 0.12450 0.02152 92 3PZ -0.43386 -0.10668 -0.72453 0.10834 0.06467 93 4XX 0.01745 -0.04488 -0.01198 0.14836 0.13733 94 4YY -0.03029 0.03374 -0.09879 -0.15913 -0.07006 95 4ZZ -0.00115 0.00297 0.12484 0.04511 -0.03685 96 4XY -0.07727 0.07085 -0.07029 -0.17820 0.00403 97 4XZ 0.00847 0.01068 0.03042 -0.10582 0.00921 98 4YZ -0.00839 0.22010 0.09844 -0.31578 0.15621 99 11 C 1S 0.00519 -0.00910 0.01017 0.01053 0.00449 100 2S 0.16766 -0.05594 0.45296 0.05947 0.13582 101 2PX -0.02961 -0.00742 -0.03122 -0.05749 -0.02358 102 2PY -0.01979 -0.04923 0.08696 0.13809 0.01490 103 2PZ -0.06777 0.00326 -0.12942 -0.01428 -0.02510 104 3S -0.57385 0.51055 -1.60957 -0.50824 0.02269 105 3PX 0.16700 0.06258 0.23805 0.06048 0.04192 106 3PY -0.11676 -0.02385 -0.72113 -0.13078 -0.02150 107 3PZ 0.43370 -0.10616 0.72400 0.11481 0.06381 108 4XX -0.01762 -0.04495 0.01074 0.14859 0.13712 109 4YY 0.03052 0.03373 0.10034 -0.15835 -0.07028 110 4ZZ 0.00108 0.00298 -0.12540 0.04399 -0.03655 111 4XY -0.07737 -0.07091 -0.07178 0.17748 -0.00431 112 4XZ -0.00841 0.01089 -0.02957 -0.10612 0.00984 113 4YZ -0.00875 -0.21998 0.09602 0.31664 -0.15607 114 12 C 1S -0.00061 0.01473 0.00630 0.00003 0.00464 115 2S -0.18406 0.45742 -0.19162 -0.51683 0.22356 116 2PX 0.04814 0.06382 0.13137 -0.00084 0.08249 117 2PY -0.06248 0.08307 -0.04381 -0.17192 0.04153 118 2PZ 0.07028 0.05217 0.12494 -0.05473 0.09111 119 3S 0.44549 -1.01815 0.65352 0.78109 -0.39768 120 3PX -0.18165 -0.21363 -0.51762 -0.00195 -0.05780 121 3PY 0.10485 -0.38747 0.61593 0.64000 -0.20645 122 3PZ 0.04646 0.00716 -0.13152 0.17889 -0.02571 123 4XX 0.04946 0.01169 0.16371 0.04216 -0.02422 124 4YY 0.07499 0.08624 -0.13748 -0.07896 0.10088 125 4ZZ -0.09553 -0.10913 -0.00864 0.04634 -0.08258 126 4XY -0.17686 -0.05887 -0.26670 0.03993 0.03972 127 4XZ 0.08089 0.05960 0.16214 0.13555 0.05248 128 4YZ -0.01993 -0.03136 -0.12987 0.06021 -0.09171 129 13 C 1S -0.00109 0.00143 0.01899 0.01327 -0.00757 130 2S -0.28220 -0.11382 -0.29322 -0.03721 -0.18253 131 2PX -0.10836 0.05565 -0.18718 -0.06190 -0.01913 132 2PY -0.01499 -0.06352 0.02666 0.03874 -0.05942 133 2PZ -0.04206 -0.01771 -0.10351 -0.03008 -0.00685 134 3S 0.41126 0.30502 -0.32905 -0.27902 0.28943 135 3PX 0.47130 0.10150 0.56377 -0.00084 0.15117 136 3PY 0.23145 0.07740 -0.01806 -0.06413 0.08686 137 3PZ -0.19366 0.08518 -0.35658 -0.03855 0.13944 138 4XX 0.00093 -0.11592 -0.02671 0.07252 0.02112 139 4YY -0.04577 0.12620 -0.08956 0.02539 0.04504 140 4ZZ 0.07356 -0.01297 0.14709 -0.06864 -0.07481 141 4XY 0.10734 -0.04999 0.12086 -0.09248 -0.00896 142 4XZ 0.13485 0.10841 0.22107 0.12261 0.09119 143 4YZ -0.04284 0.09992 -0.22002 -0.13526 -0.02470 144 14 C 1S 0.00110 0.00144 -0.01909 0.01307 -0.00751 145 2S 0.28205 -0.11356 0.29408 -0.03511 -0.18179 146 2PX 0.10847 0.05581 0.18768 -0.06029 -0.01907 147 2PY -0.01490 0.06354 0.02675 -0.03853 0.05951 148 2PZ 0.04205 -0.01769 0.10379 -0.02917 -0.00691 149 3S -0.41082 0.30472 0.33035 -0.27395 0.28576 150 3PX -0.47115 0.10073 -0.56431 -0.00513 0.14960 151 3PY 0.23150 -0.07700 -0.01820 0.06368 -0.08615 152 3PZ 0.19380 0.08581 0.35633 -0.03520 0.13950 153 4XX -0.00121 -0.11580 0.02614 0.07280 0.02113 154 4YY 0.04608 0.12619 0.08916 0.02613 0.04490 155 4ZZ -0.07361 -0.01306 -0.14635 -0.06992 -0.07470 156 4XY 0.10747 0.05000 0.11994 0.09358 0.00863 157 4XZ -0.13485 0.10830 -0.22292 0.12076 0.09081 158 4YZ -0.04281 -0.10003 -0.22099 0.13329 0.02463 159 15 C 1S 0.00064 0.01474 -0.00638 0.00002 0.00456 160 2S 0.18489 0.45738 0.19502 -0.51458 0.22234 161 2PX -0.04807 0.06355 -0.13168 -0.00181 0.08208 162 2PY -0.06259 -0.08317 -0.04522 0.17153 -0.04174 163 2PZ -0.07022 0.05212 -0.12459 -0.05586 0.09121 164 3S -0.44727 -1.01849 -0.65676 0.77330 -0.39295 165 3PX 0.18131 -0.21270 0.51867 0.00219 -0.05655 166 3PY 0.10496 0.38786 0.61982 -0.63403 0.20518 167 3PZ -0.04641 0.00722 0.13007 0.18049 -0.02652 168 4XX -0.04962 0.01188 -0.16413 0.04056 -0.02361 169 4YY -0.07472 0.08615 0.13795 -0.07762 0.10050 170 4ZZ 0.09543 -0.10910 0.00856 0.04641 -0.08252 171 4XY -0.17694 0.05857 -0.26650 -0.04219 -0.04022 172 4XZ -0.08079 0.05927 -0.16365 0.13428 0.05174 173 4YZ -0.01970 0.03167 -0.12927 -0.06154 0.09249 174 16 H 1S 0.04968 -0.17128 -0.03663 0.27145 -0.08766 175 2S 0.11046 -0.01406 0.22804 -0.09319 0.00326 176 17 H 1S -0.04999 -0.17147 0.03460 0.27183 -0.08808 177 2S -0.11053 -0.01423 -0.22726 -0.09516 0.00336 178 18 H 1S -0.10084 -0.02999 0.15691 0.11971 -0.05002 179 2S 0.03320 -0.01614 0.14257 0.11955 -0.03535 180 19 H 1S -0.07765 -0.02702 -0.01591 0.12870 0.04148 181 2S -0.10539 -0.02564 -0.16162 -0.00593 0.01906 182 20 H 1S 0.07763 -0.02688 0.01467 0.12867 0.04171 183 2S 0.10531 -0.02545 0.16155 -0.00460 0.01938 184 21 H 1S 0.10098 -0.02995 -0.15780 0.11833 -0.04983 185 2S -0.03311 -0.01633 -0.14338 0.11834 -0.03567 186 22 H 1S -0.07532 0.12373 -0.18260 0.04168 0.00620 187 2S -0.14405 -0.06787 -0.17580 0.03187 0.00139 188 23 H 1S 0.07548 0.12396 0.18190 0.04327 0.00642 189 2S 0.14392 -0.06761 0.17563 0.03348 0.00146 146 147 148 149 150 V V V V V Eigenvalues -- 2.07780 2.09876 2.11356 2.18128 2.18377 1 1 C 1S 0.01862 -0.00011 0.00407 0.00044 -0.03078 2 2S 0.03141 0.00026 -0.22069 0.00592 -0.43037 3 2PX 0.05171 -0.00050 0.08209 0.00003 -0.00008 4 2PY 0.00020 0.03416 0.00008 0.05470 0.00077 5 2PZ 0.01719 -0.00027 0.03871 -0.00006 0.00804 6 3S -0.51287 0.00307 0.03363 -0.01536 1.07704 7 3PX -0.07733 0.00114 -0.42103 0.00892 -0.65765 8 3PY -0.00027 -0.09429 -0.00018 0.02350 0.00023 9 3PZ 0.25622 -0.00220 0.06375 0.00627 -0.43031 10 4XX -0.00231 0.00013 0.11604 -0.00514 0.36734 11 4YY 0.11653 -0.00065 0.18303 -0.00357 0.27676 12 4ZZ -0.11506 0.00051 -0.30109 0.00874 -0.64625 13 4XY 0.00008 -0.02033 0.00008 0.21581 0.00315 14 4XZ 0.14177 -0.00137 0.25573 -0.00261 0.21015 15 4YZ 0.00078 0.23770 0.00069 -0.44896 -0.00580 16 2 C 1S 0.00569 -0.02900 0.00772 0.02832 0.02986 17 2S 0.00698 -0.76574 -0.02462 0.45239 0.64693 18 2PX -0.09117 0.11885 0.03420 0.15762 0.04937 19 2PY 0.00960 -0.02332 0.03319 0.03421 -0.21225 20 2PZ -0.02847 -0.09444 -0.00301 0.19349 0.08863 21 3S -0.24090 2.89769 -0.16004 -1.88815 -0.69481 22 3PX 0.25297 0.01887 -0.13962 -0.99287 -0.27084 23 3PY -0.14817 -0.69947 -0.10350 1.05532 0.46162 24 3PZ 0.14114 1.03938 -0.05017 -1.15941 -0.56117 25 4XX 0.01029 0.16414 0.00852 -0.06456 0.16138 26 4YY 0.01729 0.00117 0.04622 0.00667 -0.24318 27 4ZZ -0.03177 -0.03655 -0.02890 0.09605 0.08613 28 4XY 0.06260 -0.14661 0.05308 0.18331 0.08641 29 4XZ 0.01725 -0.17529 -0.13921 -0.41762 -0.15486 30 4YZ 0.10750 0.08410 -0.01959 -0.15610 -0.11111 31 3 C 1S 0.00585 0.02889 0.00781 -0.02914 0.02905 32 2S 0.01138 0.76550 -0.02219 -0.46996 0.63399 33 2PX -0.09168 -0.11813 0.03402 -0.15900 0.04495 34 2PY -0.00960 -0.02250 -0.03321 0.02831 0.21319 35 2PZ -0.02788 0.09474 -0.00260 -0.19590 0.08322 36 3S -0.25725 -2.89291 -0.16835 1.90615 -0.64183 37 3PX 0.25260 -0.02028 -0.14009 0.99991 -0.24326 38 3PY 0.14395 -0.70206 0.10128 1.06768 -0.43199 39 3PZ 0.13503 -1.03909 -0.05297 1.17444 -0.52822 40 4XX 0.00930 -0.16271 0.00795 0.05977 0.16313 41 4YY 0.01747 -0.00291 0.04625 0.00020 -0.24327 42 4ZZ -0.03157 0.03711 -0.02861 -0.09831 0.08341 43 4XY -0.06339 -0.14598 -0.05370 0.18546 -0.08147 44 4XZ 0.01792 0.17488 -0.13931 0.42185 -0.14300 45 4YZ -0.10703 0.08400 0.01996 -0.15881 0.10679 46 4 H 1S 0.04602 0.00016 0.11308 -0.00431 0.31248 47 2S -0.04620 0.00032 -0.02948 0.00024 -0.02120 48 5 H 1S 0.16221 0.01955 0.03459 -0.15572 -0.06520 49 2S 0.11952 0.13995 0.01739 -0.48758 -0.23085 50 6 H 1S 0.16206 -0.02006 0.03462 0.15710 -0.06076 51 2S 0.11862 -0.14137 0.01690 0.49410 -0.21705 52 7 H 1S 0.22717 -0.00189 0.24587 -0.00038 0.05414 53 2S 0.11540 -0.00091 0.09597 0.00096 -0.06342 54 8 O 1S 0.00551 -0.00815 0.00312 0.02016 0.01598 55 2S -0.23168 -0.33098 -0.12545 -0.13750 -0.13247 56 2PX 0.02435 0.08214 -0.09787 0.11887 -0.04537 57 2PY -0.04995 -0.03825 -0.07312 -0.09685 -0.11926 58 2PZ 0.01654 -0.01085 -0.01551 0.13650 -0.04373 59 3S 0.32783 1.09966 0.17044 -0.60087 0.02819 60 3PX 0.00278 -0.45977 0.07952 0.11825 -0.23556 61 3PY 0.07814 0.17741 0.05976 -0.03190 0.03112 62 3PZ -0.03359 -0.04584 -0.07416 -0.14766 -0.00224 63 4XX 0.09907 -0.04767 0.09317 0.17801 0.19198 64 4YY -0.07678 -0.12052 -0.02471 -0.04057 -0.01870 65 4ZZ -0.07080 0.03015 -0.08793 -0.12887 -0.15264 66 4XY 0.06339 -0.01756 0.07987 0.13654 -0.01535 67 4XZ -0.01981 -0.05382 -0.03815 0.16522 -0.15190 68 4YZ -0.03453 0.11050 -0.03137 -0.27184 -0.04679 69 9 O 1S 0.00555 0.00819 0.00314 -0.02060 0.01540 70 2S -0.22979 0.33379 -0.12471 0.14073 -0.12835 71 2PX 0.02409 -0.08167 -0.09781 -0.11769 -0.04862 72 2PY 0.04968 -0.03886 0.07302 -0.09995 0.11632 73 2PZ 0.01677 0.01063 -0.01525 -0.13527 -0.04748 74 3S 0.32145 -1.10590 0.16764 0.60077 0.04503 75 3PX 0.00511 0.45916 0.08047 -0.11157 -0.23879 76 3PY -0.07703 0.17902 -0.05933 -0.03141 -0.03190 77 3PZ -0.03355 0.04724 -0.07434 0.14749 0.00183 78 4XX 0.09929 0.04675 0.09351 -0.18319 0.18714 79 4YY -0.07617 0.12135 -0.02448 0.04104 -0.01757 80 4ZZ -0.07084 -0.02910 -0.08819 0.13284 -0.14910 81 4XY -0.06335 -0.01661 -0.07982 0.13608 0.01920 82 4XZ -0.01947 0.05420 -0.03801 -0.16099 -0.15669 83 4YZ 0.03532 0.10989 0.03198 -0.27309 0.03946 84 10 C 1S 0.02663 -0.00207 0.00623 -0.01252 -0.00542 85 2S 0.33908 -0.27364 0.33450 -0.21083 -0.23004 86 2PX -0.00506 0.02691 -0.01678 0.00076 -0.01296 87 2PY -0.08326 0.04696 -0.14011 0.00270 0.03796 88 2PZ -0.04491 0.14372 -0.03885 0.06307 0.04089 89 3S -0.86653 0.88087 -0.15056 0.61088 -0.03134 90 3PX 0.17034 -0.03779 -0.03052 -0.03728 -0.03293 91 3PY 0.02455 -0.07601 0.18932 -0.36391 -0.16906 92 3PZ 0.54101 -0.35709 0.12219 -0.17832 -0.16920 93 4XX 0.23711 -0.08540 0.23562 -0.01494 -0.00661 94 4YY -0.02920 -0.10233 -0.29360 -0.02236 0.03544 95 4ZZ -0.17590 0.13822 0.10192 0.02620 -0.01686 96 4XY -0.00478 0.06105 -0.03393 0.08992 -0.07526 97 4XZ -0.20400 0.23214 0.11781 0.02035 -0.08734 98 4YZ 0.11681 -0.04114 0.09900 -0.01208 -0.15305 99 11 C 1S 0.02664 0.00187 0.00622 0.01268 -0.00504 100 2S 0.34062 0.27079 0.33513 0.21755 -0.22385 101 2PX -0.00523 -0.02689 -0.01681 -0.00041 -0.01298 102 2PY 0.08361 0.04592 0.14027 0.00397 -0.03790 103 2PZ -0.04562 -0.14344 -0.03934 -0.06422 0.03924 104 3S -0.87265 -0.87323 -0.15087 -0.61065 -0.05175 105 3PX 0.17097 0.03699 -0.03095 0.03813 -0.03100 106 3PY -0.02521 -0.07558 -0.18888 -0.36860 0.15773 107 3PZ 0.54347 0.35297 0.12237 0.18337 -0.16281 108 4XX 0.23741 0.08319 0.23598 0.01548 -0.00634 109 4YY -0.02861 0.10334 -0.29324 0.02094 0.03586 110 4ZZ -0.17656 -0.13739 0.10140 -0.02561 -0.01733 111 4XY 0.00484 0.06080 0.03384 0.08783 0.07786 112 4XZ -0.20556 -0.23097 0.11721 -0.01795 -0.08787 113 4YZ -0.11680 -0.04081 -0.09920 -0.01635 0.15265 114 12 C 1S -0.01129 -0.02597 0.00400 0.00997 -0.00944 115 2S -0.18436 -0.37085 -0.02304 0.02924 -0.20614 116 2PX 0.08780 -0.08559 0.05780 0.05964 -0.05141 117 2PY 0.02357 0.05585 -0.03371 -0.01786 -0.04141 118 2PZ 0.17770 0.06281 0.09849 0.07725 -0.07972 119 3S 0.92623 1.45343 -0.02924 -0.21217 0.36586 120 3PX -0.21461 0.33197 0.21421 -0.10048 0.12115 121 3PY 0.52967 0.36916 -0.22191 -0.00236 0.18725 122 3PZ 0.11556 -0.31037 -0.10781 -0.15621 0.08598 123 4XX 0.35973 0.22435 -0.07064 0.01347 -0.09746 124 4YY -0.18799 -0.14067 0.13504 -0.02334 0.01639 125 4ZZ -0.09873 -0.00945 -0.08628 0.01682 0.09518 126 4XY -0.17889 0.11095 0.08094 -0.05907 0.12946 127 4XZ 0.04839 -0.24324 0.06838 -0.04750 -0.00518 128 4YZ 0.06481 -0.28382 -0.07496 -0.05087 -0.06208 129 13 C 1S 0.02154 0.01298 -0.00923 -0.01413 0.00362 130 2S -0.34246 0.04364 -0.06428 -0.29532 0.12204 131 2PX -0.08360 -0.04438 0.00266 -0.05959 0.01118 132 2PY -0.08872 -0.04296 -0.01199 -0.01067 0.03236 133 2PZ -0.11475 -0.02486 0.03435 -0.01133 0.00177 134 3S -0.23404 -0.72695 0.22048 0.72593 -0.15376 135 3PX 0.28064 -0.20106 -0.15639 0.30250 -0.01515 136 3PY 0.19457 -0.09872 0.03555 0.25917 -0.08684 137 3PZ -0.14636 -0.12912 0.42364 0.00763 -0.19020 138 4XX -0.08183 -0.03384 0.28312 0.01700 -0.23794 139 4YY 0.25263 -0.07718 -0.02939 -0.03456 -0.02254 140 4ZZ -0.09724 0.12747 -0.28087 0.05042 0.25472 141 4XY -0.27408 0.19904 0.16429 0.08783 -0.06505 142 4XZ 0.16640 -0.11243 0.19487 0.06020 -0.09706 143 4YZ 0.15339 -0.08834 -0.29433 -0.08435 0.05427 144 14 C 1S 0.02142 -0.01311 -0.00925 0.01403 0.00397 145 2S -0.34320 -0.04238 -0.06419 0.29165 0.13000 146 2PX -0.08330 0.04492 0.00274 0.05924 0.01292 147 2PY 0.08856 -0.04320 0.01182 -0.00976 -0.03258 148 2PZ -0.11455 0.02537 0.03435 0.01125 0.00220 149 3S -0.22755 0.72974 0.22098 -0.72134 -0.17151 150 3PX 0.28157 0.20107 -0.15584 -0.30201 -0.02336 151 3PY -0.19597 -0.09797 -0.03555 0.25675 0.09338 152 3PZ -0.14522 0.12927 0.42408 -0.00204 -0.19022 153 4XX -0.08154 0.03341 0.28334 -0.01027 -0.23866 154 4YY 0.25300 0.07610 -0.02915 0.03529 -0.02156 155 4ZZ -0.09796 -0.12639 -0.28140 -0.05767 0.25356 156 4XY 0.27516 0.19818 -0.16362 0.08603 0.06705 157 4XZ 0.16701 0.11158 0.19510 -0.05721 -0.09875 158 4YZ -0.15378 -0.08858 0.29393 -0.08252 -0.05637 159 15 C 1S -0.01112 0.02615 0.00404 -0.00970 -0.00970 160 2S -0.18190 0.37401 -0.02253 -0.02407 -0.20609 161 2PX 0.08838 0.08530 0.05805 -0.05815 -0.05304 162 2PY -0.02332 0.05564 0.03394 -0.01888 0.04071 163 2PZ 0.17742 -0.06392 0.09835 -0.07489 -0.08195 164 3S 0.91658 -1.46465 -0.03135 0.20309 0.36908 165 3PX -0.21631 -0.33239 0.21317 0.09739 0.12448 166 3PY -0.52648 0.37363 0.22161 0.00236 -0.18530 167 3PZ 0.11684 0.31014 -0.10676 0.15407 0.08986 168 4XX 0.35836 -0.22621 -0.07124 -0.01065 -0.09806 169 4YY -0.18705 0.14169 0.13530 0.02290 0.01734 170 4ZZ -0.09874 0.00987 -0.08616 -0.01945 0.09457 171 4XY 0.17917 0.11044 -0.08052 -0.05549 -0.13132 172 4XZ 0.04956 0.24307 0.06911 0.04762 -0.00390 173 4YZ -0.06626 -0.28356 0.07395 -0.05254 0.06097 174 16 H 1S 0.05628 -0.15380 -0.10727 -0.02369 0.17774 175 2S -0.12322 0.05463 -0.00382 0.06294 0.03201 176 17 H 1S 0.05721 0.15308 -0.10680 0.01874 0.17819 177 2S -0.12367 -0.05378 -0.00376 -0.06390 0.02985 178 18 H 1S 0.11467 0.05351 -0.14772 0.02662 0.01550 179 2S 0.15958 -0.08863 -0.08779 0.03769 0.01597 180 19 H 1S -0.03977 -0.01070 0.38510 -0.04534 -0.18806 181 2S -0.01012 0.01246 0.04931 -0.05431 -0.01555 182 20 H 1S -0.03980 0.00974 0.38527 0.05088 -0.18697 183 2S -0.01012 -0.01255 0.04946 0.05464 -0.01416 184 21 H 1S 0.11416 -0.05370 -0.14771 -0.02706 0.01446 185 2S 0.15987 0.08785 -0.08725 -0.03814 0.01445 186 22 H 1S 0.31306 0.06306 -0.25205 0.02915 0.12857 187 2S 0.07884 -0.08016 -0.08681 -0.07639 0.01633 188 23 H 1S 0.31292 -0.06365 -0.25232 -0.03273 0.12791 189 2S 0.07944 0.07986 -0.08660 0.07582 0.01838 151 152 153 154 155 V V V V V Eigenvalues -- 2.23782 2.26188 2.27815 2.27958 2.31624 1 1 C 1S 0.00000 -0.02076 0.00194 -0.00005 -0.00001 2 2S 0.00029 -0.16666 -0.25765 0.00066 0.00025 3 2PX -0.00005 -0.04604 0.09852 -0.00045 -0.00010 4 2PY 0.01202 0.00000 0.00000 -0.00287 0.00340 5 2PZ -0.00004 0.00942 0.03885 -0.00016 -0.00011 6 3S -0.00036 0.59078 0.04385 0.00100 0.00001 7 3PX 0.00043 -0.13844 -0.11241 0.00008 -0.00025 8 3PY -0.02058 -0.00003 0.00003 0.01962 -0.07512 9 3PZ 0.00012 -0.51495 -0.29626 0.00045 0.00072 10 4XX -0.00011 0.09821 -0.16341 0.00082 0.00058 11 4YY -0.00025 0.13509 0.16092 -0.00041 -0.00008 12 4ZZ 0.00033 -0.25354 0.02494 -0.00051 -0.00047 13 4XY -0.06908 0.00014 -0.00009 -0.02995 -0.01262 14 4XZ -0.00030 0.12521 0.41497 -0.00142 -0.00083 15 4YZ 0.30644 -0.00041 0.00095 0.18061 0.26779 16 2 C 1S 0.01492 0.00356 0.01781 0.01595 -0.00405 17 2S 0.27135 0.31977 0.13349 0.31315 0.15429 18 2PX 0.02225 0.03426 -0.07131 0.03371 0.05154 19 2PY 0.03744 -0.14740 -0.10645 0.01089 -0.00849 20 2PZ 0.05500 0.06918 -0.01750 0.03523 0.07481 21 3S -0.87096 -0.06626 -0.34141 -1.37749 -0.27130 22 3PX -0.17271 -0.29417 -0.21143 -0.07771 -0.39869 23 3PY 0.18036 0.40610 0.11567 0.43398 0.34155 24 3PZ -0.28361 -0.23747 -0.05291 -0.47109 -0.22021 25 4XX -0.07199 0.00458 -0.28155 -0.07756 -0.09081 26 4YY -0.03117 -0.19722 -0.10248 -0.01270 0.01283 27 4ZZ 0.09178 0.16863 0.42913 0.05050 0.04865 28 4XY -0.17040 -0.08317 -0.13989 -0.15321 -0.14670 29 4XZ -0.19333 -0.05485 -0.02370 0.02657 -0.22280 30 4YZ 0.09613 -0.03731 0.00919 0.13022 0.07099 31 3 C 1S -0.01498 0.00366 0.01769 -0.01606 0.00401 32 2S -0.27212 0.32106 0.13111 -0.31289 -0.15383 33 2PX -0.02220 0.03443 -0.07162 -0.03305 -0.05176 34 2PY 0.03723 0.14730 0.10658 0.01057 -0.00865 35 2PZ -0.05502 0.06936 -0.01771 -0.03486 -0.07480 36 3S 0.87236 -0.07268 -0.33153 1.37938 0.27125 37 3PX 0.17292 -0.29500 -0.21120 0.07853 0.39963 38 3PY 0.18061 -0.40807 -0.11292 0.43335 0.34166 39 3PZ 0.28441 -0.23962 -0.04969 0.47059 0.21998 40 4XX 0.07214 0.00439 -0.28104 0.07964 0.09152 41 4YY 0.03120 -0.19729 -0.10228 0.01282 -0.01265 42 4ZZ -0.09197 0.16885 0.42871 -0.05317 -0.04995 43 4XY -0.17044 0.08385 0.13825 -0.15407 -0.14735 44 4XZ 0.19339 -0.05505 -0.02373 -0.02641 0.22282 45 4YZ 0.09604 0.03677 -0.00806 0.13049 0.07123 46 4 H 1S -0.00011 0.17709 -0.00136 0.00025 0.00024 47 2S -0.00001 0.09393 0.15809 -0.00053 -0.00043 48 5 H 1S 0.04532 -0.13430 -0.09909 0.01124 -0.03292 49 2S -0.06048 -0.12892 0.02341 -0.07274 -0.17665 50 6 H 1S -0.04527 -0.13418 -0.09925 -0.01100 0.03311 51 2S 0.06064 -0.12939 0.02371 0.07217 0.17653 52 7 H 1S -0.00021 -0.03450 0.21445 -0.00089 -0.00037 53 2S 0.00000 -0.19418 -0.13963 0.00028 0.00050 54 8 O 1S 0.01239 0.00443 -0.00622 0.00405 0.01622 55 2S -0.03716 -0.00622 -0.18275 0.11928 -0.13096 56 2PX 0.06430 -0.03391 -0.06765 -0.03154 0.09284 57 2PY -0.05314 -0.03878 -0.05777 -0.02368 -0.06828 58 2PZ 0.02213 -0.04179 -0.02254 0.01170 0.02144 59 3S -0.28148 -0.04372 0.43543 -0.47595 -0.11630 60 3PX 0.01146 -0.09551 -0.00016 0.18717 -0.12821 61 3PY 0.01955 0.01341 0.15665 -0.03154 0.01857 62 3PZ 0.11935 0.05737 -0.08969 0.06477 0.08294 63 4XX -0.02308 -0.11914 -0.39502 -0.04572 0.02174 64 4YY 0.06202 -0.00275 -0.02992 0.08231 0.00967 65 4ZZ -0.02277 0.12703 0.36571 -0.01488 -0.00405 66 4XY -0.08491 -0.00333 0.07760 -0.07119 -0.08461 67 4XZ 0.15863 0.00948 0.30417 0.16195 0.12767 68 4YZ 0.12187 0.04294 0.14726 0.05219 0.12171 69 9 O 1S -0.01240 0.00446 -0.00626 -0.00399 -0.01623 70 2S 0.03761 -0.00578 -0.18343 -0.11794 0.13137 71 2PX -0.06423 -0.03387 -0.06741 0.03198 -0.09281 72 2PY -0.05327 0.03885 0.05746 -0.02397 -0.06824 73 2PZ -0.02207 -0.04172 -0.02259 -0.01164 -0.02134 74 3S 0.28059 -0.04591 0.43868 0.47247 0.11545 75 3PX -0.01112 -0.09484 -0.00149 -0.18764 0.12815 76 3PY 0.01975 -0.01320 -0.15667 -0.03035 0.01878 77 3PZ -0.11918 0.05783 -0.09031 -0.06395 -0.08305 78 4XX 0.02300 -0.11934 -0.39453 0.04845 -0.02044 79 4YY -0.06199 -0.00239 -0.03054 -0.08216 -0.00983 80 4ZZ 0.02285 0.12704 0.36573 0.01241 0.00273 81 4XY -0.08481 0.00360 -0.07832 -0.07053 -0.08428 82 4XZ -0.15864 0.01019 0.30289 -0.16440 -0.12854 83 4YZ 0.12187 -0.04328 -0.14685 0.05329 0.12285 84 10 C 1S -0.00645 -0.00852 -0.00406 0.02786 -0.00798 85 2S -0.14670 -0.39038 0.05295 0.38597 -0.16283 86 2PX -0.02358 0.01845 -0.03667 -0.07358 0.01228 87 2PY 0.03851 0.09376 -0.00208 0.07279 -0.00436 88 2PZ -0.03580 0.09666 -0.04461 -0.05622 -0.06039 89 3S 1.49879 0.43424 0.04393 -2.98838 1.42061 90 3PX -0.45445 0.09475 -0.01724 0.60736 0.09493 91 3PY -0.53387 -0.04609 0.07600 1.03328 -0.66634 92 3PZ -0.43595 -0.27042 0.05804 1.62236 -0.78024 93 4XX 0.25720 -0.27239 0.05788 0.14935 -0.08210 94 4YY 0.02015 0.19180 -0.01999 -0.07025 0.03889 95 4ZZ -0.20373 0.09441 -0.05056 -0.11107 0.12734 96 4XY 0.19467 0.04847 -0.05952 0.39447 -0.33790 97 4XZ 0.20465 -0.14842 0.11362 -0.06752 -0.35516 98 4YZ -0.02489 -0.02056 -0.03427 -0.03756 0.18210 99 11 C 1S 0.00643 -0.00845 -0.00427 -0.02784 0.00776 100 2S 0.14695 -0.38945 0.04994 -0.38773 0.15984 101 2PX 0.02364 0.01820 -0.03607 0.07398 -0.01334 102 2PY 0.03857 -0.09394 0.00270 0.07242 -0.00658 103 2PZ 0.03573 0.09655 -0.04399 0.05698 0.06067 104 3S -1.49782 0.42613 0.06498 2.98869 -1.41441 105 3PX 0.45444 0.09648 -0.02161 -0.60659 -0.09762 106 3PY -0.53451 0.04357 -0.06884 1.03440 -0.66524 107 3PZ 0.43569 -0.26586 0.04613 -1.62319 0.77785 108 4XX -0.25740 -0.27196 0.05661 -0.15018 0.08123 109 4YY -0.02047 0.19172 -0.01957 0.07098 -0.03507 110 4ZZ 0.20419 0.09403 -0.04958 0.11129 -0.13116 111 4XY 0.19452 -0.04951 0.06240 0.39401 -0.33509 112 4XZ -0.20465 -0.14865 0.11415 0.06622 0.36065 113 4YZ -0.02509 0.02073 0.03412 -0.03772 0.18219 114 12 C 1S -0.00549 0.00529 0.00973 0.03396 -0.00906 115 2S -0.41032 0.13806 -0.07411 0.39169 -0.43219 116 2PX 0.01155 -0.03074 0.00422 0.00367 -0.00149 117 2PY -0.10834 -0.00061 -0.03925 0.01227 -0.07765 118 2PZ 0.01844 -0.06463 -0.00238 -0.10904 0.08094 119 3S 1.17652 -0.46330 -0.09235 -2.70883 1.25658 120 3PX -0.48206 -0.32938 0.09441 0.41646 0.13560 121 3PY 0.98191 0.22706 0.00931 -1.54220 0.74810 122 3PZ 0.20209 0.05035 -0.01262 -0.05338 -0.20934 123 4XX 0.17370 0.21946 0.03394 -0.36086 0.08499 124 4YY -0.23209 -0.31127 0.10616 0.07167 -0.01479 125 4ZZ 0.10882 0.07201 -0.10095 0.20794 0.00838 126 4XY -0.24431 -0.18406 0.12593 0.10214 0.24460 127 4XZ -0.04085 -0.04964 0.06680 -0.00054 0.11453 128 4YZ 0.18046 0.17591 -0.04809 -0.05636 0.07023 129 13 C 1S 0.02868 0.01052 -0.00138 -0.03965 -0.00495 130 2S 0.20205 0.03231 -0.03690 -0.26131 0.17777 131 2PX -0.04017 -0.03772 0.00675 0.06882 -0.02006 132 2PY 0.01779 0.02668 -0.00382 0.02160 0.08067 133 2PZ -0.05570 0.02796 -0.00764 0.06297 -0.00297 134 3S -1.56199 -0.13596 0.10246 2.23762 -0.71253 135 3PX 0.03516 -0.09432 0.07446 0.37459 -0.17260 136 3PY -0.42434 -0.04034 -0.02156 0.42934 0.10809 137 3PZ -0.23557 -0.12670 0.01364 0.52996 0.13340 138 4XX 0.11330 0.39895 -0.11632 -0.26612 -0.01800 139 4YY -0.04725 0.01864 -0.00714 0.08581 0.16984 140 4ZZ -0.08170 -0.38794 0.13548 0.18224 -0.23256 141 4XY -0.19780 0.12486 -0.07563 0.24193 0.15633 142 4XZ 0.18586 -0.08537 0.06238 0.08862 0.19398 143 4YZ 0.20718 -0.03017 0.02696 -0.28774 -0.10354 144 14 C 1S -0.02871 0.01038 -0.00113 0.03971 0.00478 145 2S -0.20223 0.03138 -0.03550 0.26178 -0.17626 146 2PX 0.04018 -0.03750 0.00627 -0.06906 0.02008 147 2PY 0.01786 -0.02679 0.00403 0.02141 0.07968 148 2PZ 0.05584 0.02815 -0.00808 -0.06294 0.00320 149 3S 1.56270 -0.12848 0.08851 -2.23942 0.71440 150 3PX -0.03509 -0.09271 0.07186 -0.37551 0.17475 151 3PY -0.42444 0.03913 0.02407 0.42948 0.10881 152 3PZ 0.23592 -0.12454 0.01006 -0.53062 -0.13380 153 4XX -0.11272 0.39815 -0.11430 0.26823 0.02125 154 4YY 0.04725 0.01896 -0.00782 -0.08581 -0.17284 155 4ZZ 0.08109 -0.38747 0.13421 -0.18432 0.23164 156 4XY -0.19798 -0.12565 0.07747 0.24097 0.15624 157 4XZ -0.18551 -0.08504 0.06163 -0.08969 -0.19346 158 4YZ 0.20757 0.03112 -0.02921 -0.28769 -0.10558 159 15 C 1S 0.00554 0.00544 0.00950 -0.03405 0.00920 160 2S 0.41110 0.13938 -0.07644 -0.39096 0.43321 161 2PX -0.01146 -0.03065 0.00423 -0.00374 0.00156 162 2PY -0.10834 0.00063 0.03918 0.01194 -0.07800 163 2PZ -0.01835 -0.06490 -0.00151 0.10888 -0.08160 164 3S -1.17868 -0.47253 -0.07378 2.70945 -1.26327 165 3PX 0.48200 -0.32817 0.09176 -0.41893 -0.13278 166 3PY 0.98234 -0.22240 -0.01943 -1.54336 0.75119 167 3PZ -0.20232 0.05047 -0.01231 0.05385 0.20837 168 4XX -0.17384 0.21879 0.03650 0.36166 -0.07877 169 4YY 0.23212 -0.31137 0.10598 -0.07371 0.01434 170 4ZZ -0.10883 0.07260 -0.10270 -0.20703 -0.01417 171 4XY -0.24387 0.18345 -0.12520 0.10343 0.23993 172 4XZ 0.04073 -0.04986 0.06672 0.00005 -0.11030 173 4YZ 0.18034 -0.17581 0.04789 -0.05751 0.06831 174 16 H 1S -0.02404 -0.00337 -0.00562 -0.13766 0.13549 175 2S 0.16794 0.03440 -0.05188 -0.46583 0.18561 176 17 H 1S 0.02360 -0.00375 -0.00457 0.13784 -0.13570 177 2S -0.16792 0.03319 -0.04849 0.46624 -0.18512 178 18 H 1S 0.20455 0.25645 -0.03230 -0.10086 0.07127 179 2S 0.22772 0.13121 0.00806 -0.32831 0.13230 180 19 H 1S 0.06442 0.21010 -0.07565 -0.05401 0.27820 181 2S 0.03948 -0.12939 -0.01667 -0.00645 0.07718 182 20 H 1S -0.06384 0.21003 -0.07548 0.05499 -0.27894 183 2S -0.03962 -0.12933 -0.01665 0.00625 -0.07765 184 21 H 1S -0.20450 0.25645 -0.03186 0.10208 -0.07040 185 2S -0.22766 0.13025 0.01021 0.32873 -0.13349 186 22 H 1S -0.21155 -0.23725 0.09657 0.07598 -0.00383 187 2S -0.02517 0.05145 0.00407 0.05072 -0.07092 188 23 H 1S 0.21106 -0.23707 0.09620 -0.07728 0.00305 189 2S 0.02518 0.05157 0.00379 -0.05053 0.07244 156 157 158 159 160 V V V V V Eigenvalues -- 2.31861 2.37237 2.41458 2.44861 2.45988 1 1 C 1S -0.00063 0.00000 0.00000 0.01083 -0.00765 2 2S 0.01170 0.00004 -0.00002 -0.07481 -0.05412 3 2PX -0.00218 0.00000 0.00001 0.07599 -0.00541 4 2PY -0.00001 0.00352 -0.03750 0.00004 0.00009 5 2PZ -0.00921 -0.00003 0.00001 0.01258 0.00981 6 3S -0.01651 0.00000 -0.00004 -0.27372 0.26608 7 3PX -0.04764 0.00004 0.00001 -0.04689 0.01668 8 3PY 0.00055 -0.00975 -0.00784 0.00006 0.00011 9 3PZ 0.09333 0.00014 -0.00005 0.08569 -0.16212 10 4XX 0.06693 0.00000 0.00000 0.29404 -0.46662 11 4YY -0.00042 -0.00006 0.00000 -0.02648 0.07556 12 4ZZ -0.05763 0.00005 0.00001 -0.24264 0.40610 13 4XY 0.00015 -0.08095 0.05168 -0.00008 -0.00005 14 4XZ -0.08168 -0.00008 0.00002 -0.31877 0.50137 15 4YZ -0.00222 0.23643 -0.05629 0.00020 -0.00006 16 2 C 1S 0.00096 0.00843 0.00472 0.00027 0.01217 17 2S 0.03834 0.36724 -0.19125 -0.20250 0.13004 18 2PX -0.01709 0.01826 -0.02792 0.02988 0.03614 19 2PY 0.00405 0.02386 -0.00953 0.04389 -0.06313 20 2PZ -0.00519 0.07996 -0.06930 -0.02452 0.00189 21 3S -0.05696 -1.19250 0.22248 0.16915 -0.29308 22 3PX 0.05528 -0.19458 0.02678 -0.07328 -0.08966 23 3PY -0.00779 0.59572 -0.14970 -0.01813 0.03997 24 3PZ -0.04557 -0.35954 0.08332 0.10209 -0.26680 25 4XX 0.03459 -0.12243 0.08448 -0.14971 0.21452 26 4YY 0.02120 -0.01838 -0.00075 0.06688 -0.04065 27 4ZZ -0.07692 0.06592 -0.03483 0.15177 -0.17643 28 4XY 0.03767 -0.06400 0.01408 -0.02650 0.02692 29 4XZ 0.00045 -0.09693 0.02481 0.08347 -0.13304 30 4YZ -0.02180 -0.01501 0.01861 0.00577 -0.03160 31 3 C 1S 0.00090 -0.00844 -0.00472 0.00020 0.01213 32 2S 0.04086 -0.36719 0.19129 -0.20389 0.12793 33 2PX -0.01630 -0.01833 0.02790 0.02957 0.03567 34 2PY -0.00392 0.02379 -0.00947 -0.04375 0.06298 35 2PZ -0.00410 -0.07995 0.06928 -0.02488 0.00141 36 3S -0.06165 1.19235 -0.22242 0.17520 -0.28852 37 3PX 0.04939 0.19482 -0.02683 -0.07174 -0.08981 38 3PY 0.00267 0.59590 -0.14988 0.02057 -0.03907 39 3PZ -0.04882 0.35991 -0.08341 0.10541 -0.26381 40 4XX 0.03323 0.12229 -0.08444 -0.14933 0.21449 41 4YY 0.02137 0.01841 0.00069 0.06696 -0.04096 42 4ZZ -0.07624 -0.06584 0.03480 0.15156 -0.17567 43 4XY -0.03523 -0.06407 0.01413 0.02648 -0.02799 44 4XZ -0.00291 0.09709 -0.02492 0.08340 -0.13315 45 4YZ 0.02064 -0.01501 0.01856 -0.00588 0.03258 46 4 H 1S 0.02422 -0.00002 0.00001 0.21049 -0.31985 47 2S -0.04645 -0.00007 0.00003 -0.07618 0.17222 48 5 H 1S 0.00814 -0.04335 0.02869 -0.08327 0.05815 49 2S -0.01453 -0.13911 0.05035 0.04952 -0.09755 50 6 H 1S 0.00772 0.04335 -0.02866 -0.08282 0.05785 51 2S -0.01698 0.13939 -0.05046 0.05045 -0.09695 52 7 H 1S -0.02857 -0.00004 0.00000 -0.16045 0.26495 53 2S 0.06628 0.00004 -0.00001 0.15935 -0.19497 54 8 O 1S -0.00199 0.00997 -0.00039 -0.00028 -0.00138 55 2S 0.00721 -0.05957 0.09267 -0.04570 -0.07387 56 2PX -0.00205 0.06186 -0.03362 -0.03633 0.04354 57 2PY -0.00482 -0.02889 0.01156 -0.01820 0.00037 58 2PZ 0.00451 0.01781 -0.01647 0.01282 -0.04418 59 3S 0.01137 -0.20622 -0.11728 0.07742 0.24018 60 3PX -0.00990 -0.02377 0.06043 0.19583 -0.30146 61 3PY 0.00898 -0.02856 -0.04079 0.07143 0.04082 62 3PZ -0.01537 0.07304 0.01735 -0.08155 0.13217 63 4XX 0.08068 -0.01579 -0.01840 -0.08871 0.09032 64 4YY -0.00852 0.03678 -0.02049 -0.00519 0.05416 65 4ZZ -0.08880 0.00536 0.04703 0.09322 -0.14420 66 4XY -0.02073 -0.07588 0.02412 0.19271 -0.25658 67 4XZ -0.04462 0.15691 -0.10813 0.00732 0.00249 68 4YZ -0.06695 0.12429 -0.02265 -0.22347 0.34918 69 9 O 1S -0.00175 -0.00997 0.00039 -0.00031 -0.00140 70 2S 0.00526 0.05964 -0.09274 -0.04579 -0.07350 71 2PX -0.00067 -0.06183 0.03363 -0.03646 0.04347 72 2PY 0.00592 -0.02890 0.01156 0.01811 -0.00060 73 2PZ 0.00480 -0.01775 0.01643 0.01281 -0.04430 74 3S 0.00950 0.20597 0.11744 0.07937 0.24085 75 3PX -0.01176 0.02382 -0.06047 0.19532 -0.30190 76 3PY -0.00936 -0.02842 -0.04087 -0.07149 -0.04033 77 3PZ -0.01396 -0.07314 -0.01730 -0.08186 0.13234 78 4XX 0.08081 0.01570 0.01843 -0.08870 0.09044 79 4YY -0.00832 -0.03685 0.02052 -0.00551 0.05400 80 4ZZ -0.08872 -0.00522 -0.04710 0.09338 -0.14422 81 4XY 0.02221 -0.07592 0.02411 -0.19286 0.25638 82 4XZ -0.04259 -0.15691 0.10817 0.00670 0.00188 83 4YZ 0.06498 0.12436 -0.02263 0.22360 -0.34964 84 10 C 1S -0.01381 -0.00046 -0.02120 0.02170 0.01321 85 2S -0.18962 -0.19497 -0.13241 0.14219 0.00241 86 2PX -0.07018 0.00132 0.01402 -0.00980 0.00465 87 2PY 0.14413 -0.04810 -0.14059 0.00503 0.02411 88 2PZ 0.01765 0.09997 0.10351 -0.01256 0.03407 89 3S 0.37059 0.42283 0.31418 -0.75924 -0.57087 90 3PX -0.16710 0.00445 -0.11311 0.10224 0.02955 91 3PY -0.07381 0.10545 -0.32837 -0.11489 -0.19370 92 3PZ -0.14188 -0.45728 -0.21110 0.39513 0.18519 93 4XX -0.03139 -0.06877 -0.25847 0.15965 0.10650 94 4YY 0.23267 -0.08410 0.17458 0.11152 0.09017 95 4ZZ -0.25449 0.11734 0.06464 -0.27106 -0.18631 96 4XY -0.18825 0.00249 0.39773 -0.04989 -0.07084 97 4XZ 0.36218 -0.21510 -0.13244 -0.15054 -0.12159 98 4YZ -0.02141 -0.24309 -0.27175 -0.06907 -0.05053 99 11 C 1S -0.01395 0.00046 0.02119 0.02174 0.01324 100 2S -0.19241 0.19506 0.13205 0.14333 0.00372 101 2PX -0.07002 -0.00140 -0.01413 -0.00985 0.00453 102 2PY -0.14382 -0.04807 -0.14073 -0.00522 -0.02416 103 2PZ 0.01700 -0.09996 -0.10336 -0.01311 0.03355 104 3S 0.39170 -0.42299 -0.31386 -0.75821 -0.57097 105 3PX -0.16548 -0.00433 0.11277 0.10159 0.02929 106 3PY 0.08384 0.10524 -0.32819 0.11444 0.19341 107 3PZ -0.15399 0.45762 0.21092 0.39444 0.18571 108 4XX -0.03291 0.06883 0.25875 0.16006 0.10687 109 4YY 0.23319 0.08419 -0.17450 0.11131 0.09017 110 4ZZ -0.25229 -0.11753 -0.06507 -0.27134 -0.18690 111 4XY 0.19299 0.00257 0.39774 0.04980 0.07054 112 4XZ 0.35634 0.21521 0.13277 -0.15075 -0.12147 113 4YZ 0.01900 -0.24326 -0.27195 0.06914 0.05084 114 12 C 1S 0.00694 -0.00115 0.04136 -0.04625 -0.04075 115 2S 0.04304 -0.08500 0.23397 -0.11223 -0.13464 116 2PX 0.00222 0.03656 0.17538 -0.06166 -0.05375 117 2PY 0.02419 0.01566 0.00065 0.06401 0.04954 118 2PZ -0.04392 0.06766 0.20426 -0.03154 -0.03702 119 3S -0.35448 0.97635 -1.35204 1.44543 1.20062 120 3PX 0.18246 -0.13982 0.40477 -0.23069 -0.07848 121 3PY -0.20736 0.25240 -0.54475 0.39960 0.30914 122 3PZ -0.07856 -0.16976 0.13639 0.04446 0.04158 123 4XX 0.38279 -0.01968 0.23023 -0.20322 -0.10573 124 4YY -0.00977 0.27796 0.03613 0.38112 0.18563 125 4ZZ -0.37482 -0.17820 -0.22001 -0.20017 -0.10068 126 4XY 0.30881 -0.12077 0.19716 -0.27582 -0.14367 127 4XZ 0.27579 0.12367 -0.06716 0.25975 0.20474 128 4YZ 0.11946 -0.24571 0.02877 0.03946 0.02784 129 13 C 1S -0.00981 0.04395 -0.06534 0.02757 0.01959 130 2S 0.10961 0.18020 -0.40558 0.12379 0.14256 131 2PX 0.00171 -0.00911 0.05072 -0.04270 -0.03765 132 2PY 0.06468 -0.06963 0.10564 0.02621 0.04193 133 2PZ 0.01192 -0.04650 0.02774 -0.07768 -0.05030 134 3S 0.09216 -1.42262 2.42023 -0.74292 -0.58676 135 3PX 0.12557 -0.47671 0.45715 -0.37483 -0.28530 136 3PY -0.04304 -0.52434 0.55079 0.08996 0.04181 137 3PZ -0.02976 -0.39736 0.84776 -0.25830 -0.22540 138 4XX 0.18777 0.02664 0.01768 0.04498 0.05053 139 4YY -0.19443 -0.18649 0.25458 0.11335 0.04801 140 4ZZ -0.03793 0.19255 -0.30038 -0.14132 -0.10766 141 4XY 0.00061 -0.41671 -0.17629 0.07150 0.07421 142 4XZ 0.02026 -0.23423 0.40883 -0.33638 -0.26518 143 4YZ 0.13285 -0.15086 -0.11120 0.03651 0.03460 144 14 C 1S -0.00997 -0.04396 0.06533 0.02772 0.01973 145 2S 0.11176 -0.18039 0.40565 0.12528 0.14361 146 2PX 0.00150 0.00907 -0.05070 -0.04287 -0.03789 147 2PY -0.06604 -0.06964 0.10560 -0.02621 -0.04185 148 2PZ 0.01191 0.04645 -0.02771 -0.07779 -0.05036 149 3S 0.08520 1.42281 -2.42000 -0.75132 -0.59369 150 3PX 0.12352 0.47692 -0.45694 -0.37655 -0.28717 151 3PY 0.04053 -0.52447 0.55109 -0.08763 -0.04002 152 3PZ -0.02649 0.39712 -0.84756 -0.25971 -0.22611 153 4XX 0.18717 -0.02661 -0.01763 0.04463 0.05139 154 4YY -0.19142 0.18666 -0.25467 0.11334 0.04778 155 4ZZ -0.04160 -0.19268 0.30039 -0.14112 -0.10836 156 4XY -0.00296 -0.41655 -0.17632 -0.07121 -0.07459 157 4XZ 0.02358 0.23423 -0.40873 -0.33653 -0.26546 158 4YZ -0.13089 -0.15095 -0.11140 -0.03568 -0.03323 159 15 C 1S 0.00688 0.00117 -0.04135 -0.04638 -0.04089 160 2S 0.03714 0.08496 -0.23376 -0.11494 -0.13695 161 2PX 0.00245 -0.03647 -0.17534 -0.06187 -0.05393 162 2PY -0.02311 0.01569 0.00064 -0.06344 -0.04903 163 2PZ -0.04238 -0.06761 -0.20423 -0.03158 -0.03700 164 3S -0.33783 -0.97632 1.35143 1.45264 1.20632 165 3PX 0.18547 0.14005 -0.40490 -0.23132 -0.07874 166 3PY 0.19746 0.25189 -0.54437 -0.40382 -0.31239 167 3PZ -0.08162 0.16983 -0.13618 0.04451 0.04083 168 4XX 0.38394 0.02012 -0.22949 -0.20332 -0.10586 169 4YY -0.00943 -0.27812 -0.03647 0.38106 0.18557 170 4ZZ -0.37503 0.17797 0.21957 -0.19962 -0.10022 171 4XY -0.31305 -0.12116 0.19691 0.27608 0.14416 172 4XZ 0.27737 -0.12361 0.06764 0.26006 0.20490 173 4YZ -0.12042 -0.24580 0.02839 -0.03969 -0.02812 174 16 H 1S -0.00858 0.15573 0.08273 0.16546 0.16408 175 2S 0.03224 -0.02848 0.13022 -0.09794 -0.01895 176 17 H 1S -0.00632 -0.15583 -0.08277 0.16569 0.16418 177 2S 0.03509 0.02833 -0.13012 -0.09791 -0.01916 178 18 H 1S 0.03934 -0.18847 0.01154 -0.30297 -0.18051 179 2S -0.08731 0.06071 -0.08218 0.13017 0.07452 180 19 H 1S -0.06201 -0.05093 0.15299 0.04260 0.02631 181 2S -0.02063 -0.04197 0.03882 0.00954 0.00237 182 20 H 1S -0.05767 0.05082 -0.15306 0.04322 0.02761 183 2S -0.01936 0.04191 -0.03880 0.00944 0.00213 184 21 H 1S 0.04015 0.18873 -0.01136 -0.30286 -0.18057 185 2S -0.08557 -0.06060 0.08208 0.13110 0.07530 186 22 H 1S -0.03991 -0.10054 0.04579 -0.08629 -0.07810 187 2S 0.09465 0.14575 0.05685 -0.04099 -0.01081 188 23 H 1S -0.03997 0.10066 -0.04584 -0.08672 -0.07756 189 2S 0.09373 -0.14567 -0.05674 -0.04102 -0.01107 161 162 163 164 165 V V V V V Eigenvalues -- 2.46408 2.48232 2.51086 2.55046 2.59075 1 1 C 1S -0.00001 0.00003 0.00004 0.00002 0.06994 2 2S 0.00018 -0.00004 -0.00021 -0.00003 -0.52140 3 2PX -0.00013 0.00013 0.00025 0.00007 0.55420 4 2PY 0.03671 -0.03954 -0.07810 -0.03371 0.00024 5 2PZ -0.00005 0.00003 0.00014 0.00006 0.23201 6 3S 0.00005 -0.00076 -0.00108 -0.00050 -2.02849 7 3PX -0.00019 0.00015 0.00035 0.00009 0.78995 8 3PY 0.01478 -0.01464 -0.18184 -0.15528 0.00013 9 3PZ 0.00026 0.00013 -0.00009 0.00008 0.12706 10 4XX 0.00069 0.00029 -0.00005 0.00006 -0.23309 11 4YY -0.00002 -0.00012 0.00005 0.00006 0.04854 12 4ZZ -0.00072 -0.00012 0.00009 -0.00009 0.36097 13 4XY 0.08018 0.03106 0.23860 0.26944 -0.00010 14 4XZ -0.00060 -0.00036 -0.00024 -0.00016 -0.43944 15 4YZ -0.14742 -0.03192 -0.17243 -0.22923 -0.00002 16 2 C 1S 0.00209 -0.01728 -0.04818 -0.00497 0.03527 17 2S 0.31585 0.27696 -0.86498 0.23680 0.02521 18 2PX 0.08223 0.05388 -0.10802 -0.02437 -0.21275 19 2PY -0.04981 -0.15670 -0.11583 -0.15368 -0.14378 20 2PZ 0.07622 0.03793 -0.18666 -0.02777 -0.07874 21 3S -0.49803 0.67560 3.60373 0.15668 -0.72722 22 3PX 0.00217 0.79798 0.36787 0.77041 -0.38443 23 3PY -0.06839 -0.67860 -1.45822 -0.33719 0.20962 24 3PZ -0.48480 0.09344 1.56704 0.42327 -0.54875 25 4XX -0.04124 0.38373 0.05007 -0.24765 -0.08908 26 4YY 0.08095 0.23541 0.13743 0.23379 0.08936 27 4ZZ -0.10170 -0.66146 -0.03946 -0.00340 0.04313 28 4XY -0.24093 -0.17497 0.00370 -0.43043 0.05012 29 4XZ 0.05407 -0.05183 -0.13038 0.07092 -0.38278 30 4YZ 0.27259 -0.03646 0.05439 0.38554 0.02217 31 3 C 1S -0.00213 0.01728 0.04819 0.00499 0.03520 32 2S -0.31593 -0.27737 0.86430 -0.23710 0.02440 33 2PX -0.08231 -0.05403 0.10796 0.02430 -0.21298 34 2PY -0.05000 -0.15677 -0.11588 -0.15374 0.14424 35 2PZ -0.07618 -0.03801 0.18651 0.02765 -0.07903 36 3S 0.49860 -0.67565 -3.60323 -0.15679 -0.72328 37 3PX -0.00155 -0.79782 -0.36850 -0.77045 -0.38366 38 3PY -0.06825 -0.67834 -1.45802 -0.33715 -0.20728 39 3PZ 0.48554 -0.09334 -1.56736 -0.42339 -0.54691 40 4XX 0.04076 -0.38381 -0.04996 0.24774 -0.08923 41 4YY -0.08109 -0.23527 -0.13725 -0.23380 0.09011 42 4ZZ 0.10217 0.66151 0.03940 0.00341 0.04277 43 4XY -0.24084 -0.17494 0.00373 -0.43036 -0.04990 44 4XZ -0.05364 0.05182 0.12991 -0.07116 -0.38292 45 4YZ 0.27240 -0.03688 0.05421 0.38536 -0.02200 46 4 H 1S 0.00045 0.00020 0.00011 0.00010 0.09854 47 2S -0.00032 -0.00003 0.00016 0.00000 0.16889 48 5 H 1S 0.06762 0.22052 0.12496 0.21410 0.04120 49 2S -0.04529 0.13823 0.45753 0.20329 -0.21111 50 6 H 1S -0.06762 -0.22020 -0.12484 -0.21390 0.04143 51 2S 0.04556 -0.13831 -0.45781 -0.20351 -0.21032 52 7 H 1S -0.00032 -0.00019 -0.00003 -0.00001 -0.05120 53 2S 0.00025 0.00019 0.00005 0.00009 0.09250 54 8 O 1S 0.00432 -0.00646 -0.00308 0.00864 -0.05993 55 2S -0.05223 -0.12638 -0.01361 -0.09609 -0.88812 56 2PX 0.00536 -0.01808 -0.02176 0.00403 -0.02160 57 2PY -0.04877 -0.04547 0.02104 -0.04004 -0.08839 58 2PZ 0.00595 0.07364 -0.00278 0.02448 -0.01896 59 3S -0.14327 0.46439 0.69269 0.28394 2.91881 60 3PX 0.07811 0.06012 -0.31756 -0.14800 -0.12656 61 3PY 0.11248 0.20627 -0.01255 0.04869 1.22972 62 3PZ -0.02340 -0.34442 -0.10228 -0.12670 -0.15582 63 4XX 0.08662 -0.43080 0.12626 0.25014 -0.20928 64 4YY 0.04334 0.03493 -0.15306 -0.01664 0.38901 65 4ZZ -0.11118 0.32983 -0.01658 -0.21043 -0.45739 66 4XY -0.01587 -0.01543 0.06795 -0.04705 0.07623 67 4XZ 0.03106 0.14819 -0.32932 -0.17609 0.29728 68 4YZ -0.16235 -0.30290 -0.06306 -0.16882 -0.11645 69 9 O 1S -0.00428 0.00644 0.00304 -0.00867 -0.05991 70 2S 0.05272 0.12603 0.01279 0.09576 -0.88785 71 2PX -0.00547 0.01807 0.02172 -0.00407 -0.02160 72 2PY -0.04879 -0.04544 0.02114 -0.03998 0.08841 73 2PZ -0.00582 -0.07358 0.00273 -0.02446 -0.01889 74 3S 0.14157 -0.46337 -0.69021 -0.28292 2.91859 75 3PX -0.07736 -0.05976 0.31768 0.14808 -0.12685 76 3PY 0.11306 0.20582 -0.01362 0.04825 -1.22937 77 3PZ 0.02304 0.34421 0.10222 0.12651 -0.15621 78 4XX -0.08671 0.43072 -0.12642 -0.25012 -0.20928 79 4YY -0.04356 -0.03487 0.15344 0.01678 0.38871 80 4ZZ 0.11163 -0.32995 0.01612 0.21010 -0.45715 81 4XY -0.01647 -0.01579 0.06765 -0.04716 -0.07615 82 4XZ -0.03120 -0.14798 0.32951 0.17619 0.29672 83 4YZ -0.16146 -0.30249 -0.06283 -0.16861 0.11677 84 10 C 1S -0.00595 0.01131 0.03357 -0.00080 0.00612 85 2S -0.26042 0.07278 0.50562 0.00719 -0.26964 86 2PX 0.02307 0.02236 -0.01189 -0.00403 -0.01094 87 2PY -0.00803 0.03014 0.09937 -0.01652 -0.04633 88 2PZ 0.08626 -0.00359 -0.19674 0.02235 0.13527 89 3S 0.18535 -0.25016 0.15599 -0.34728 -0.00004 90 3PX 0.04567 -0.14535 -0.34395 0.04122 0.09659 91 3PY 0.07734 -0.15879 0.43005 -0.09054 -0.02911 92 3PZ -0.23442 0.03381 -0.35095 0.25884 0.00315 93 4XX -0.09222 0.09123 0.25621 -0.02157 0.06737 94 4YY -0.00088 -0.04018 -0.15235 0.02371 0.00978 95 4ZZ 0.15131 -0.04508 -0.15499 -0.01752 0.00483 96 4XY -0.06403 -0.00823 0.02005 -0.01081 0.00509 97 4XZ -0.02345 -0.05559 -0.14287 0.05771 -0.03963 98 4YZ 0.08453 0.01275 -0.04070 -0.05359 0.09456 99 11 C 1S 0.00590 -0.01131 -0.03353 0.00079 0.00616 100 2S 0.26025 -0.07283 -0.50517 -0.00722 -0.26907 101 2PX -0.02311 -0.02234 0.01187 0.00403 -0.01092 102 2PY -0.00799 0.03017 0.09937 -0.01655 0.04630 103 2PZ -0.08636 0.00362 0.19665 -0.02241 0.13516 104 3S -0.18302 0.25054 -0.15725 0.34760 -0.00094 105 3PX -0.04585 0.14531 0.34452 -0.04131 0.09631 106 3PY 0.07668 -0.15895 0.43001 -0.09063 0.02883 107 3PZ 0.23353 -0.03389 0.35171 -0.25893 0.00344 108 4XX 0.09179 -0.09128 -0.25596 0.02151 0.06756 109 4YY 0.00061 0.04019 0.15251 -0.02368 0.00976 110 4ZZ -0.15061 0.04513 0.15452 0.01757 0.00459 111 4XY -0.06427 -0.00822 0.02033 -0.01085 -0.00523 112 4XZ 0.02401 0.05560 0.14247 -0.05777 -0.03977 113 4YZ 0.08442 0.01261 -0.04065 -0.05349 -0.09444 114 12 C 1S 0.02530 0.01462 -0.05084 0.00060 -0.01786 115 2S 0.37521 0.05205 -1.36016 0.30805 -0.07701 116 2PX 0.05384 -0.00875 -0.04897 -0.04024 -0.01668 117 2PY 0.08958 -0.03675 -0.26526 0.08163 0.01857 118 2PZ -0.00631 -0.03267 -0.05698 -0.01843 0.04309 119 3S -0.92956 -0.28725 3.36267 -0.33167 0.42510 120 3PX 0.05918 -0.22984 -0.14478 -0.10534 -0.00020 121 3PY -0.57438 0.21263 1.97309 -0.27911 0.25999 122 3PZ 0.38464 -0.01510 0.07931 -0.27453 -0.01267 123 4XX 0.05161 -0.00692 0.02734 -0.05685 -0.01815 124 4YY -0.01590 0.01967 0.02938 0.02566 -0.16660 125 4ZZ -0.06280 -0.00049 0.22474 -0.06579 0.19191 126 4XY 0.15059 -0.02484 0.04496 -0.11433 0.04493 127 4XZ -0.03808 0.03457 0.07133 0.01855 0.11944 128 4YZ -0.02554 -0.00013 -0.02003 -0.01536 0.05954 129 13 C 1S -0.03949 0.01914 0.05941 0.02279 0.01113 130 2S -0.22596 0.12122 0.62880 0.30962 0.06215 131 2PX 0.03940 0.02024 -0.08248 0.08453 -0.02795 132 2PY 0.04869 -0.02439 0.01865 -0.03702 0.04637 133 2PZ 0.01637 -0.00567 -0.04568 -0.00686 -0.02314 134 3S 1.62001 -0.65235 -3.58849 -0.85287 -0.27333 135 3PX 0.67984 -0.25654 -0.36137 -0.79607 -0.14031 136 3PY 0.41764 -0.33132 -0.95333 -0.26351 -0.01643 137 3PZ 0.00647 -0.00508 -0.90967 0.27077 -0.08380 138 4XX -0.49453 0.11738 -0.24255 0.31445 -0.01623 139 4YY 0.14913 -0.08620 -0.00021 -0.11104 -0.01311 140 4ZZ 0.33163 -0.01952 0.14431 -0.26065 0.04192 141 4XY -0.18552 -0.02849 -0.21189 0.05954 0.06277 142 4XZ 0.11286 -0.01639 0.02066 -0.13477 -0.05710 143 4YZ 0.37729 -0.05304 -0.18139 -0.13078 0.01941 144 14 C 1S 0.03942 -0.01915 -0.05934 -0.02280 0.01118 145 2S 0.22543 -0.12130 -0.62836 -0.30970 0.06272 146 2PX -0.03927 -0.02028 0.08236 -0.08453 -0.02797 147 2PY 0.04886 -0.02437 0.01852 -0.03697 -0.04630 148 2PZ -0.01617 0.00567 0.04549 0.00689 -0.02315 149 3S -1.61795 0.65245 3.58635 0.85315 -0.27620 150 3PX -0.67868 0.25667 0.36029 0.79611 -0.14077 151 3PY 0.41790 -0.33144 -0.95389 -0.26359 0.01758 152 3PZ -0.00543 0.00500 0.90873 -0.27085 -0.08411 153 4XX 0.49422 -0.11731 0.24254 -0.31436 -0.01616 154 4YY -0.14937 0.08619 0.00060 0.11107 -0.01330 155 4ZZ -0.33104 0.01947 -0.14474 0.26055 0.04195 156 4XY -0.18534 -0.02844 -0.21225 0.05969 -0.06265 157 4XZ -0.11207 0.01648 -0.02169 0.13498 -0.05707 158 4YZ 0.37748 -0.05310 -0.18136 -0.13083 -0.01908 159 15 C 1S -0.02515 -0.01462 0.05075 -0.00059 -0.01788 160 2S -0.37490 -0.05175 1.36008 -0.30796 -0.07772 161 2PX -0.05360 0.00882 0.04863 0.04031 -0.01668 162 2PY 0.08981 -0.03679 -0.26544 0.08166 -0.01835 163 2PZ 0.00639 0.03271 0.05694 0.01840 0.04301 164 3S 0.92534 0.28676 -3.36000 0.33109 0.42633 165 3PX -0.05897 0.22980 0.14451 0.10534 -0.00041 166 3PY -0.57317 0.21273 1.97234 -0.27911 -0.26122 167 3PZ -0.38500 0.01491 -0.07967 0.27442 -0.01270 168 4XX -0.05090 0.00696 -0.02802 0.05669 -0.01810 169 4YY 0.01499 -0.01986 -0.02833 -0.02548 -0.16657 170 4ZZ 0.06313 0.00054 -0.22512 0.06578 0.19202 171 4XY 0.14998 -0.02478 0.04569 -0.11431 -0.04501 172 4XZ 0.03738 -0.03459 -0.07060 -0.01877 0.11941 173 4YZ -0.02544 -0.00023 -0.01991 -0.01533 -0.05956 174 16 H 1S -0.04782 0.08447 0.14949 0.00686 -0.03580 175 2S 0.05842 0.05773 0.00365 -0.04979 -0.00684 176 17 H 1S 0.04728 -0.08458 -0.14920 -0.00686 -0.03562 177 2S -0.05828 -0.05773 -0.00389 0.04977 -0.00687 178 18 H 1S 0.03307 0.07615 0.07952 -0.04848 0.08552 179 2S -0.14757 0.08502 0.41593 -0.09935 0.05653 180 19 H 1S -0.45628 0.09784 0.08242 0.31363 0.00641 181 2S 0.06299 -0.04388 -0.06269 0.05512 -0.01004 182 20 H 1S 0.45614 -0.09787 -0.08224 -0.31364 0.00665 183 2S -0.06292 0.04389 0.06268 -0.05509 -0.01007 184 21 H 1S -0.03233 -0.07607 -0.08033 0.04843 0.08565 185 2S 0.14725 -0.08497 -0.41552 0.09947 0.05685 186 22 H 1S -0.33612 0.05025 -0.39342 0.27324 -0.02142 187 2S 0.01504 0.07705 -0.07897 0.18942 -0.00032 188 23 H 1S 0.33643 -0.05023 0.39319 -0.27322 -0.02151 189 2S -0.01497 -0.07697 0.07888 -0.18940 -0.00033 166 167 168 169 170 V V V V V Eigenvalues -- 2.63366 2.64871 2.67413 2.69191 2.70151 1 1 C 1S -0.01817 -0.00001 -0.00001 0.00098 -0.00002 2 2S 0.09377 -0.00014 0.00008 0.00616 0.00003 3 2PX -0.13585 0.00007 -0.00008 0.00725 -0.00007 4 2PY -0.00007 0.20436 -0.03165 -0.00010 0.25258 5 2PZ -0.06355 0.00006 -0.00003 0.00817 0.00001 6 3S 0.55754 -0.00003 0.00024 0.01143 0.00042 7 3PX -0.27143 -0.00003 -0.00011 0.05011 -0.00017 8 3PY -0.00010 0.27743 0.03402 -0.00021 0.31169 9 3PZ -0.05911 0.00003 -0.00006 -0.00064 -0.00004 10 4XX 0.13471 0.00002 0.00010 -0.04548 0.00010 11 4YY -0.07087 0.00003 -0.00007 0.02712 -0.00003 12 4ZZ -0.08720 -0.00006 -0.00006 -0.00989 -0.00017 13 4XY 0.00008 -0.24086 0.02567 0.00015 -0.30117 14 4XZ 0.13250 -0.00006 0.00004 -0.02873 0.00000 15 4YZ 0.00000 -0.18636 -0.04129 0.00014 -0.17892 16 2 C 1S -0.00061 0.02803 0.03237 -0.00371 0.03660 17 2S -0.09790 0.06949 -0.02618 0.00377 0.13727 18 2PX 0.07315 0.06499 -0.05218 0.04973 0.04114 19 2PY 0.01525 0.16763 0.13826 0.02781 0.24573 20 2PZ -0.02382 0.00976 -0.04915 0.04008 0.03659 21 3S 0.17836 -0.88862 -1.13204 0.11747 -1.35466 22 3PX 0.05888 0.31585 -0.02478 0.06624 0.21495 23 3PY -0.01243 0.39894 0.47800 0.00444 0.74029 24 3PZ 0.14085 0.01811 -0.06043 0.04176 -0.13318 25 4XX 0.00088 0.15809 0.14291 0.01788 0.28341 26 4YY 0.00548 -0.30371 -0.26165 -0.00676 -0.47776 27 4ZZ 0.04344 0.14369 0.14225 0.01123 0.14488 28 4XY -0.04988 0.00756 -0.01446 0.04384 -0.04211 29 4XZ 0.12490 0.13177 -0.07349 0.05762 0.03484 30 4YZ -0.03512 0.07106 0.13433 0.03398 0.16947 31 3 C 1S -0.00055 -0.02804 -0.03238 -0.00360 -0.03661 32 2S -0.09744 -0.06931 0.02605 0.00402 -0.13751 33 2PX 0.07307 -0.06507 0.05227 0.04965 -0.04105 34 2PY -0.01560 0.16776 0.13821 -0.02836 0.24570 35 2PZ -0.02372 -0.00973 0.04918 0.04005 -0.03653 36 3S 0.17552 0.88853 1.13250 0.11291 1.35518 37 3PX 0.05865 -0.31605 0.02481 0.06609 -0.21499 38 3PY 0.01115 0.39858 0.47791 -0.00668 0.74019 39 3PZ 0.14001 -0.01825 0.06085 0.04089 0.13359 40 4XX 0.00133 -0.15813 -0.14291 0.01850 -0.28334 41 4YY 0.00484 0.30358 0.26159 -0.00779 0.47768 42 4ZZ 0.04352 -0.14367 -0.14214 0.01159 -0.14480 43 4XY 0.04978 0.00757 -0.01446 -0.04380 -0.04212 44 4XZ 0.12482 -0.13193 0.07367 0.05744 -0.03469 45 4YZ 0.03489 0.07123 0.13449 -0.03443 0.16973 46 4 H 1S -0.02428 0.00002 0.00001 0.00774 0.00003 47 2S -0.03201 0.00000 -0.00001 -0.01799 -0.00005 48 5 H 1S -0.07163 0.06452 0.11099 0.00670 0.13233 49 2S 0.09450 0.03085 -0.02651 -0.02235 -0.14479 50 6 H 1S -0.07146 -0.06459 -0.11114 0.00703 -0.13250 51 2S 0.09409 -0.03106 0.02665 -0.02283 0.14485 52 7 H 1S -0.00397 -0.00002 -0.00002 0.00057 -0.00004 53 2S 0.00094 0.00002 -0.00001 -0.03052 -0.00001 54 8 O 1S 0.01345 -0.02873 -0.00076 0.00858 -0.01841 55 2S 0.22275 -0.12047 0.13262 0.02249 -0.17869 56 2PX 0.00285 -0.04679 -0.03848 0.01594 -0.03125 57 2PY 0.02112 0.02677 0.01907 0.00296 0.01293 58 2PZ -0.00236 0.00455 -0.01576 0.00280 -0.01093 59 3S -0.73558 0.60938 -0.29443 -0.16222 0.56037 60 3PX 0.03771 0.14285 0.14038 0.05227 0.18014 61 3PY -0.31347 0.21048 -0.11313 -0.03556 0.24505 62 3PZ 0.03262 -0.08047 0.06905 0.06900 -0.02514 63 4XX 0.07718 -0.03761 -0.00150 -0.03436 -0.04847 64 4YY -0.15858 0.09918 -0.00947 0.07950 0.15067 65 4ZZ 0.14249 -0.17461 0.00748 -0.00106 -0.11926 66 4XY -0.00330 0.10308 0.03285 0.04730 0.12662 67 4XZ -0.02808 0.10512 -0.07233 -0.08308 0.09634 68 4YZ 0.02009 -0.05586 -0.00450 0.02044 -0.04112 69 9 O 1S 0.01345 0.02872 0.00078 0.00857 0.01843 70 2S 0.22279 0.12040 -0.13235 0.02263 0.17907 71 2PX 0.00280 0.04678 0.03849 0.01585 0.03127 72 2PY -0.02114 0.02675 0.01903 -0.00304 0.01282 73 2PZ -0.00243 -0.00457 0.01575 0.00277 0.01091 74 3S -0.73593 -0.60895 0.29345 -0.16258 -0.56150 75 3PX 0.03808 -0.14287 -0.14024 0.05282 -0.18004 76 3PY 0.31342 0.21023 -0.11274 0.03568 0.24555 77 3PZ 0.03286 0.08048 -0.06893 0.06915 0.02532 78 4XX 0.07701 0.03765 0.00161 -0.03443 0.04865 79 4YY -0.15842 -0.09912 0.00932 0.07962 -0.15085 80 4ZZ 0.14261 0.17452 -0.00733 -0.00113 0.11943 81 4XY 0.00321 0.10310 0.03274 -0.04757 0.12656 82 4XZ -0.02795 -0.10501 0.07224 -0.08311 -0.09639 83 4YZ -0.02018 -0.05589 -0.00451 -0.02038 -0.04121 84 10 C 1S 0.03422 0.09820 0.01671 -0.02485 -0.03183 85 2S 0.01221 0.30055 0.03248 0.09095 0.02870 86 2PX 0.05881 0.02224 0.02890 -0.07513 -0.00753 87 2PY -0.27993 0.22329 -0.07182 0.04788 -0.26013 88 2PZ 0.31079 0.14259 0.04412 -0.24045 0.02408 89 3S -0.98108 -5.02645 -0.68404 1.02115 0.62255 90 3PX 0.11740 0.58139 0.31093 -0.10578 0.14274 91 3PY -0.03527 1.51013 -0.19821 0.40714 -0.46517 92 3PZ 0.54298 1.79894 0.53026 -0.47031 0.12912 93 4XX 0.27247 0.60324 0.01117 -0.11529 -0.16707 94 4YY -0.12413 -0.52863 0.12852 -0.21197 0.48032 95 4ZZ -0.17615 -0.09114 -0.07261 0.44526 -0.32336 96 4XY 0.06273 -0.11819 0.26698 -0.07460 -0.30661 97 4XZ 0.01333 -0.27522 -0.31262 0.26512 0.09567 98 4YZ 0.38449 -0.21233 0.24077 -0.16995 -0.00799 99 11 C 1S 0.03406 -0.09826 -0.01669 -0.02485 0.03183 100 2S 0.01155 -0.30061 -0.03249 0.09094 -0.02854 101 2PX 0.05895 -0.02226 -0.02890 -0.07516 0.00739 102 2PY 0.28052 0.22286 -0.07152 -0.04746 -0.26004 103 2PZ 0.31071 -0.14305 -0.04394 -0.24029 -0.02425 104 3S -0.97336 5.02849 0.68402 1.02065 -0.62191 105 3PX 0.11700 -0.58128 -0.31101 -0.10543 -0.14293 106 3PY 0.03833 1.51030 -0.19841 -0.40648 -0.46563 107 3PZ 0.54070 -1.79999 -0.53022 -0.46947 -0.12937 108 4XX 0.27130 -0.60370 -0.01080 -0.11523 0.16687 109 4YY -0.12281 0.52882 -0.12906 -0.21135 -0.48044 110 4ZZ -0.17617 0.09149 0.07288 0.44469 0.32383 111 4XY -0.06344 -0.11762 0.26691 0.07486 -0.30683 112 4XZ 0.01307 0.27532 0.31295 0.26503 -0.09538 113 4YZ -0.38496 -0.21182 0.24036 0.16965 -0.00799 114 12 C 1S -0.05411 0.05200 0.02385 0.00075 0.03836 115 2S 0.04585 0.62906 0.08547 -0.04829 0.13362 116 2PX 0.00926 -0.04060 -0.03459 -0.13809 0.04842 117 2PY 0.15271 0.03781 -0.05981 -0.07914 -0.04821 118 2PZ 0.18899 -0.17910 -0.15329 -0.29827 0.10051 119 3S 1.38173 -3.38618 -1.14210 -0.30603 -0.96692 120 3PX -0.05257 0.08673 0.27409 -0.47255 0.25781 121 3PY 0.60063 -1.77772 -0.46270 -0.09625 -0.30387 122 3PZ 0.30054 -0.49079 -0.16034 -0.94196 0.14625 123 4XX -0.18376 0.23245 0.17966 0.30622 -0.17218 124 4YY -0.40616 -0.20119 -0.06987 -0.24816 0.04776 125 4ZZ 0.51750 -0.11951 -0.19321 -0.12386 0.13615 126 4XY 0.06484 0.01224 0.20354 -0.24697 0.02758 127 4XZ 0.49724 -0.14876 0.13623 0.23660 -0.35999 128 4YZ 0.21643 -0.23675 -0.02120 -0.64366 0.00349 129 13 C 1S 0.02386 -0.03326 0.04121 0.03995 -0.00890 130 2S -0.03247 -0.11037 -0.09430 -0.08824 0.10498 131 2PX -0.09879 0.07567 0.02212 -0.13933 0.11290 132 2PY 0.10512 0.03618 -0.20035 0.05934 -0.08068 133 2PZ -0.10329 0.06912 0.00102 -0.13520 0.07828 134 3S -0.42092 1.90116 -0.33903 -0.74419 0.18961 135 3PX -0.21693 0.22250 0.09173 -0.26653 0.00166 136 3PY -0.00992 0.55237 -0.58823 0.23456 -0.51693 137 3PZ -0.14174 0.36595 0.32568 -0.26591 0.41815 138 4XX -0.03605 0.00327 0.40773 -0.05005 0.02394 139 4YY -0.03334 0.12004 -0.64059 0.13784 -0.21784 140 4ZZ 0.13998 -0.16686 0.38174 -0.00682 0.12911 141 4XY 0.17690 0.07088 0.09529 0.16374 -0.20589 142 4XZ -0.16113 -0.00129 0.01961 -0.31318 0.22921 143 4YZ 0.12567 0.05683 0.16667 0.19259 -0.27275 144 14 C 1S 0.02393 0.03322 -0.04114 0.03998 0.00897 145 2S -0.03253 0.11035 0.09412 -0.08815 -0.10513 146 2PX -0.09887 -0.07552 -0.02239 -0.13922 -0.11320 147 2PY -0.10481 0.03636 -0.20050 -0.05900 -0.08081 148 2PZ -0.10336 -0.06899 -0.00130 -0.13505 -0.07854 149 3S -0.42312 -1.90024 0.33792 -0.74426 -0.19102 150 3PX -0.21719 -0.22210 -0.09235 -0.26651 -0.00249 151 3PY 0.01143 0.55241 -0.58838 -0.23330 -0.51718 152 3PZ -0.14152 -0.36536 -0.32618 -0.26518 -0.41875 153 4XX -0.03595 -0.00325 -0.40776 -0.04999 -0.02416 154 4YY -0.03406 -0.12008 0.64062 0.13713 0.21819 155 4ZZ 0.14081 0.16676 -0.38156 -0.00611 -0.12907 156 4XY -0.17687 0.07107 0.09526 -0.16350 -0.20624 157 4XZ -0.16102 0.00159 -0.02000 -0.31296 -0.22994 158 4YZ -0.12551 0.05688 0.16654 -0.19228 -0.27296 159 15 C 1S -0.05413 -0.05190 -0.02390 0.00083 -0.03840 160 2S 0.04538 -0.62896 -0.08538 -0.04795 -0.13356 161 2PX 0.00925 0.04057 0.03447 -0.13804 -0.04861 162 2PY -0.15259 0.03801 -0.05990 0.07930 -0.04820 163 2PZ 0.18918 0.17875 0.15320 -0.29829 -0.10079 164 3S 1.38439 3.38332 1.14306 -0.30875 0.96752 165 3PX -0.05261 -0.08737 -0.27500 -0.47208 -0.25890 166 3PY -0.60235 -1.77626 -0.46313 0.09750 -0.30419 167 3PZ 0.30123 0.49022 0.15995 -0.94211 -0.14723 168 4XX -0.18403 -0.23205 -0.17949 0.30647 0.17253 169 4YY -0.40594 0.20151 0.06894 -0.24834 -0.04834 170 4ZZ 0.51751 0.11886 0.19381 -0.12396 -0.13607 171 4XY -0.06510 0.01253 0.20389 0.24657 0.02792 172 4XZ 0.49750 0.14794 -0.13548 0.23646 0.36071 173 4YZ -0.21690 -0.23635 -0.02082 0.64367 0.00405 174 16 H 1S -0.10202 0.23673 -0.04246 -0.12058 0.04987 175 2S -0.06418 -0.54332 -0.05457 0.11289 -0.04423 176 17 H 1S -0.10235 -0.23664 0.04223 -0.12047 -0.05007 177 2S -0.06339 0.54356 0.05465 0.11271 0.04432 178 18 H 1S 0.21215 0.07811 0.05473 0.12654 -0.00985 179 2S 0.01079 -0.32968 -0.18026 -0.07040 -0.05763 180 19 H 1S -0.06008 -0.00891 -0.10634 -0.05579 0.09910 181 2S 0.05509 -0.06562 0.07651 -0.01119 -0.02801 182 20 H 1S -0.06017 0.00895 0.10622 -0.05584 -0.09918 183 2S 0.05522 0.06566 -0.07646 -0.01121 0.02801 184 21 H 1S 0.21213 -0.07826 -0.05429 0.12659 0.01015 185 2S 0.01104 0.32938 0.18017 -0.07068 0.05759 186 22 H 1S -0.04856 0.11857 0.13743 -0.01478 -0.01284 187 2S -0.02627 0.00991 -0.01615 0.00716 0.16673 188 23 H 1S -0.04857 -0.11852 -0.13750 -0.01475 0.01274 189 2S -0.02614 -0.00994 0.01614 0.00729 -0.16679 171 172 173 174 175 V V V V V Eigenvalues -- 2.75474 2.76764 2.80341 2.88866 2.89672 1 1 C 1S 0.00000 0.02963 -0.00005 -0.00043 -0.07564 2 2S 0.00008 -0.04872 -0.00020 0.00131 0.24782 3 2PX -0.00001 0.10807 0.00002 -0.00227 -0.41018 4 2PY 0.32371 -0.00035 0.68771 0.28811 -0.00196 5 2PZ 0.00003 0.03159 0.00011 -0.00072 -0.13377 6 3S -0.00046 -0.80410 0.00078 0.01175 2.09071 7 3PX -0.00025 0.01685 -0.00011 -0.00275 -0.48057 8 3PY 0.36193 -0.00051 0.41749 0.31175 -0.00202 9 3PZ 0.00001 -0.00428 -0.00017 -0.00073 -0.13889 10 4XX 0.00083 0.49017 -0.00016 -0.00075 -0.14648 11 4YY -0.00107 -0.73191 0.00027 0.00308 0.57310 12 4ZZ 0.00019 0.30949 -0.00024 -0.00251 -0.45012 13 4XY -0.37906 0.00050 -0.64609 -0.27634 0.00173 14 4XZ 0.00012 0.07903 -0.00008 0.00024 0.03948 15 4YZ -0.21408 0.00020 -0.24205 0.02106 0.00015 16 2 C 1S 0.01731 0.02567 -0.10057 0.00388 0.02888 17 2S -0.00515 -0.06349 -0.63337 0.20284 -0.20320 18 2PX -0.02915 -0.22946 0.24549 -0.13462 -0.32514 19 2PY 0.27624 -0.17685 -0.24868 -0.23461 -0.09339 20 2PZ 0.02575 -0.18633 0.01825 -0.07703 -0.23133 21 3S -0.62244 -0.64592 5.69031 -0.65656 -0.95794 22 3PX 0.14737 -0.23357 0.84038 -0.12515 -0.41038 23 3PY 0.65750 -0.15307 -2.19820 0.17830 -0.30321 24 3PZ 0.17028 -0.24501 1.97405 -0.39474 -0.33624 25 4XX 0.38237 0.02110 -0.14759 -0.16560 -0.23860 26 4YY -0.60706 -0.04101 0.44220 0.44709 0.20962 27 4ZZ 0.10271 0.01678 -0.14862 -0.30446 -0.04693 28 4XY -0.04875 -0.21682 -0.03104 0.44271 -0.14810 29 4XZ -0.09809 -0.22473 0.35922 -0.19245 -0.38298 30 4YZ 0.21384 -0.23366 -0.20359 0.54105 -0.09855 31 3 C 1S -0.01725 0.02576 0.10055 -0.00354 0.02890 32 2S 0.00454 -0.06331 0.63308 -0.20517 -0.20097 33 2PX 0.02836 -0.22970 -0.24538 0.13082 -0.32674 34 2PY 0.27662 0.17598 -0.24865 -0.23348 0.09603 35 2PZ -0.02631 -0.18633 -0.01833 0.07423 -0.23226 36 3S 0.62096 -0.64987 -5.68957 0.64524 -0.96527 37 3PX -0.14807 -0.23277 -0.84041 0.12035 -0.41170 38 3PY 0.65838 0.15020 -2.19817 0.18178 0.30140 39 3PZ -0.17032 -0.24463 -1.97443 0.39081 -0.34059 40 4XX -0.38225 0.02257 0.14774 0.16273 -0.24048 41 4YY 0.60697 -0.04315 -0.44214 -0.44478 0.21452 42 4ZZ -0.10261 0.01697 0.14853 0.30414 -0.05037 43 4XY -0.04815 0.21674 -0.03087 0.44464 0.14317 44 4XZ 0.09753 -0.22512 -0.35933 0.18811 -0.38514 45 4YZ 0.21486 0.23254 -0.20402 0.54210 0.09236 46 4 H 1S -0.00006 -0.06423 0.00006 0.00004 0.01017 47 2S 0.00016 0.18121 -0.00005 -0.00097 -0.17268 48 5 H 1S 0.19003 -0.04314 -0.15258 0.32111 0.04518 49 2S -0.17878 0.04785 0.67122 -0.26470 0.01517 50 6 H 1S -0.19024 -0.04212 0.15280 -0.32072 0.04889 51 2S 0.17926 0.04713 -0.67163 0.26496 0.01224 52 7 H 1S -0.00018 -0.09586 -0.00003 -0.00033 -0.05681 53 2S 0.00028 0.19038 -0.00013 -0.00069 -0.12897 54 8 O 1S -0.01475 -0.04982 -0.04003 -0.02619 0.00125 55 2S -0.26147 -0.36183 -0.94342 0.06515 -0.02172 56 2PX -0.01759 0.00633 0.05340 -0.03026 0.04167 57 2PY 0.02386 0.07155 -0.04089 0.03686 0.04474 58 2PZ -0.01766 -0.00737 0.00703 -0.02082 0.02923 59 3S 0.82684 1.47101 3.20183 0.03730 0.05280 60 3PX 0.14376 -0.21270 -0.49577 0.32681 -1.17046 61 3PY 0.28337 0.22274 1.09267 -0.06811 -0.40294 62 3PZ 0.00155 -0.21665 -0.26975 0.13956 -0.74158 63 4XX -0.04698 0.43941 0.08279 -0.00655 0.13016 64 4YY 0.17788 -0.49140 0.28929 -0.16449 -0.29162 65 4ZZ -0.09597 -0.15893 -0.39847 -0.01081 0.23137 66 4XY 0.21390 0.17103 0.17523 0.45309 -0.73154 67 4XZ 0.04620 0.50875 0.22187 0.15784 0.27650 68 4YZ -0.02054 0.04629 0.02984 0.26568 -0.42677 69 9 O 1S 0.01462 -0.04988 0.04006 0.02617 0.00093 70 2S 0.26096 -0.36245 0.94370 -0.06551 -0.02124 71 2PX 0.01766 0.00620 -0.05331 0.03073 0.04138 72 2PY 0.02349 -0.07163 -0.04099 0.03630 -0.04519 73 2PZ 0.01768 -0.00745 -0.00704 0.02116 0.02900 74 3S -0.82405 1.47306 -3.20269 -0.03595 0.05413 75 3PX -0.14448 -0.21217 0.49557 -0.34012 -1.16619 76 3PY 0.28359 -0.22330 1.09293 -0.06359 0.40337 77 3PZ -0.00229 -0.21679 0.27001 -0.14811 -0.73956 78 4XX 0.04855 0.43910 -0.08290 0.00812 0.13011 79 4YY -0.17977 -0.49092 -0.28912 0.16079 -0.29342 80 4ZZ 0.09579 -0.15910 0.39868 0.01354 0.23112 81 4XY 0.21349 -0.17187 0.17537 0.46130 0.72600 82 4XZ -0.04462 0.50880 -0.22191 -0.15430 0.27842 83 4YZ -0.02065 -0.04625 0.02973 0.27047 0.42350 84 10 C 1S -0.04009 -0.00676 0.00412 0.00279 -0.00579 85 2S -0.23140 -0.07671 0.23641 -0.02876 0.00818 86 2PX -0.01057 -0.01539 0.00224 0.01024 0.00748 87 2PY 0.10304 0.04725 -0.00637 -0.06858 0.00495 88 2PZ -0.13186 -0.04074 -0.08848 0.06080 -0.01966 89 3S 2.98651 0.28740 0.54593 -0.35720 0.15495 90 3PX -0.51833 -0.01552 -0.20556 0.09541 -0.01473 91 3PY -0.56375 0.02916 0.05808 -0.11392 0.07379 92 3PZ -1.49737 -0.16026 -0.28791 0.30930 -0.06486 93 4XX -0.19139 -0.03633 -0.04901 0.01622 -0.01646 94 4YY -0.14203 0.00707 0.04337 0.10184 -0.02428 95 4ZZ 0.31703 0.07720 -0.04191 -0.10124 0.03064 96 4XY 0.17788 -0.01904 0.14243 -0.00253 -0.00838 97 4XZ 0.08863 0.00758 -0.02230 -0.02957 -0.00255 98 4YZ 0.04738 -0.05936 0.03043 0.04483 -0.02858 99 11 C 1S 0.04008 -0.00686 -0.00410 -0.00286 -0.00576 100 2S 0.23151 -0.07735 -0.23634 0.02879 0.00780 101 2PX 0.01060 -0.01544 -0.00222 -0.01019 0.00759 102 2PY 0.10307 -0.04760 -0.00629 -0.06865 -0.00415 103 2PZ 0.13180 -0.04109 0.08858 -0.06106 -0.01895 104 3S -2.98629 0.29500 -0.54630 0.35932 0.15115 105 3PX 0.51828 -0.01698 0.20565 -0.09566 -0.01374 106 3PY -0.56419 -0.02766 0.05806 -0.11482 -0.07207 107 3PZ 1.49728 -0.16420 0.28813 -0.31018 -0.06126 108 4XX 0.19144 -0.03676 0.04915 -0.01643 -0.01626 109 4YY 0.14181 0.00654 -0.04342 -0.10213 -0.02307 110 4ZZ -0.31690 0.07811 0.04174 0.10168 0.02946 111 4XY 0.17789 0.01864 0.14237 -0.00247 0.00836 112 4XZ -0.08867 0.00789 0.02229 0.02960 -0.00284 113 4YZ 0.04745 0.05927 0.03028 0.04518 0.02795 114 12 C 1S -0.06148 -0.00192 -0.03626 0.00851 -0.00701 115 2S -0.71532 -0.01938 -0.69288 0.23803 -0.03994 116 2PX -0.09119 -0.01393 -0.01625 -0.00754 -0.00010 117 2PY 0.00832 -0.02064 -0.09556 0.01180 -0.01438 118 2PZ 0.07764 -0.05723 -0.03393 -0.06648 -0.02051 119 3S 3.71408 -0.05635 1.81846 -0.73092 0.17159 120 3PX -0.30027 -0.05075 0.25802 -0.09374 -0.08835 121 3PY 1.68776 -0.06224 0.93028 -0.35349 0.08286 122 3PZ 0.04708 -0.21142 0.13361 -0.14082 -0.23427 123 4XX -0.04683 0.05622 0.13140 -0.00835 0.02641 124 4YY 0.18345 -0.01434 0.00437 -0.03853 -0.02678 125 4ZZ 0.07065 -0.06621 0.01643 -0.06551 -0.01362 126 4XY -0.15334 -0.04086 0.13485 -0.04472 -0.03942 127 4XZ 0.37468 -0.02808 0.04910 -0.01282 0.01010 128 4YZ 0.12618 -0.08852 0.02987 -0.09338 -0.06150 129 13 C 1S 0.04111 0.00373 0.02648 -0.00780 0.00902 130 2S 0.30579 0.06427 0.18157 -0.03239 0.08241 131 2PX -0.09189 0.00993 -0.04019 0.02267 0.00189 132 2PY 0.10033 0.00958 -0.03302 0.01466 0.02560 133 2PZ -0.12918 -0.00302 -0.02926 0.00367 -0.01685 134 3S -2.31094 -0.15267 -1.41651 0.41261 -0.29923 135 3PX -0.86238 -0.11056 -0.16003 -0.05404 -0.17890 136 3PY -0.06822 0.03101 -0.48374 0.12856 0.02469 137 3PZ -0.59116 -0.04296 -0.19816 0.06184 -0.06571 138 4XX -0.10745 -0.00531 0.06038 -0.00169 -0.02321 139 4YY 0.28580 0.01088 -0.13290 0.03265 0.01651 140 4ZZ -0.18455 -0.02970 0.05850 -0.04680 -0.00414 141 4XY 0.06007 0.02080 0.00152 0.00821 0.02343 142 4XZ -0.23460 -0.03164 0.01080 -0.03201 -0.03941 143 4YZ 0.06934 0.00242 -0.01766 0.01270 0.00443 144 14 C 1S -0.04108 0.00386 -0.02650 0.00791 0.00894 145 2S -0.30559 0.06531 -0.18148 0.03333 0.08210 146 2PX 0.09192 0.00973 0.04021 -0.02264 0.00210 147 2PY 0.10019 -0.00985 -0.03303 0.01437 -0.02580 148 2PZ 0.12911 -0.00339 0.02928 -0.00387 -0.01685 149 3S 2.31007 -0.15942 1.41654 -0.41612 -0.29501 150 3PX 0.86198 -0.11334 0.16003 0.05191 -0.17974 151 3PY -0.06860 -0.03070 -0.48379 0.12824 -0.02623 152 3PZ 0.59053 -0.04445 0.19814 -0.06258 -0.06507 153 4XX 0.10761 -0.00556 -0.06042 0.00143 -0.02330 154 4YY -0.28577 0.01167 0.13284 -0.03244 0.01701 155 4ZZ 0.18430 -0.03031 -0.05847 0.04675 -0.00473 156 4XY 0.05977 -0.02094 0.00160 0.00790 -0.02351 157 4XZ 0.23438 -0.03234 -0.01073 0.03155 -0.03985 158 4YZ 0.06908 -0.00259 -0.01755 0.01260 -0.00458 159 15 C 1S 0.06145 -0.00208 0.03627 -0.00859 -0.00692 160 2S 0.71540 -0.02102 0.69289 -0.23842 -0.03727 161 2PX 0.09118 -0.01416 0.01614 0.00755 -0.00018 162 2PY 0.00826 0.02058 -0.09561 0.01199 0.01428 163 2PZ -0.07779 -0.05702 0.03411 0.06618 -0.02131 164 3S -3.71351 -0.04669 -1.81863 0.73267 0.16347 165 3PX 0.30053 -0.05175 -0.25774 0.09253 -0.08971 166 3PY 1.68726 0.05782 0.93043 -0.35443 -0.07906 167 3PZ -0.04770 -0.21146 -0.13342 0.13789 -0.23616 168 4XX 0.04661 0.05610 -0.13159 0.00867 0.02636 169 4YY -0.18323 -0.01386 -0.00429 0.03814 -0.02720 170 4ZZ -0.07071 -0.06607 -0.01626 0.06533 -0.01441 171 4XY -0.15326 0.04136 0.13481 -0.04421 0.03999 172 4XZ -0.37435 -0.02701 -0.04903 0.01286 0.01004 173 4YZ 0.12659 0.08815 0.02969 -0.09257 0.06261 174 16 H 1S -0.10434 0.00514 -0.00483 0.00116 -0.00084 175 2S 0.36899 0.02705 0.07050 -0.05294 0.00993 176 17 H 1S 0.10432 0.00488 0.00482 -0.00119 -0.00087 177 2S -0.36903 0.02806 -0.07056 0.05308 0.00938 178 18 H 1S -0.12097 -0.01509 0.00926 0.01751 0.00356 179 2S 0.40334 -0.00215 0.13096 -0.08951 0.03087 180 19 H 1S 0.15928 0.03373 0.04595 0.00646 0.03489 181 2S 0.02292 -0.04117 0.01946 -0.03669 -0.02660 182 20 H 1S -0.15916 0.03429 -0.04596 -0.00605 0.03500 183 2S -0.02320 -0.04110 -0.01934 0.03637 -0.02696 184 21 H 1S 0.12087 -0.01542 -0.00931 -0.01742 0.00378 185 2S -0.40318 -0.00099 -0.13094 0.08986 0.02996 186 22 H 1S -0.04778 -0.00817 -0.04928 0.04260 -0.00145 187 2S 0.04710 -0.02382 -0.06053 0.05288 -0.04027 188 23 H 1S 0.04771 -0.00823 0.04930 -0.04262 -0.00098 189 2S -0.04716 -0.02358 0.06055 -0.05337 -0.03967 176 177 178 179 180 V V V V V Eigenvalues -- 2.94339 3.13273 3.13759 4.01192 4.12426 1 1 C 1S 0.00001 0.00001 0.00001 -0.12394 0.00021 2 2S -0.00004 0.00010 0.00006 0.95553 -0.00054 3 2PX 0.00004 -0.00008 -0.00007 0.16549 0.00014 4 2PY 0.05148 -0.24432 -0.21424 -0.00003 -0.05148 5 2PZ 0.00002 -0.00005 -0.00005 0.08563 0.00003 6 3S -0.00018 0.00006 0.00014 -2.06854 -0.00262 7 3PX 0.00004 -0.00004 -0.00004 0.78658 0.00073 8 3PY 0.04753 -0.62900 -0.54799 0.00009 -0.38789 9 3PZ 0.00002 -0.00019 -0.00020 0.18792 0.00061 10 4XX 0.00004 0.00011 0.00010 -0.59085 0.00046 11 4YY -0.00009 -0.00012 -0.00008 -0.37867 0.00056 12 4ZZ 0.00005 0.00009 0.00007 -0.54385 0.00065 13 4XY -0.03213 0.31436 0.27709 0.00005 -0.11057 14 4XZ -0.00001 0.00007 0.00006 -0.03180 -0.00019 15 4YZ 0.00773 0.13894 0.12361 0.00000 -0.00802 16 2 C 1S -0.00368 -0.05432 -0.03782 0.00133 -0.08582 17 2S -0.00782 -0.11692 -0.14638 0.15140 0.86324 18 2PX -0.01489 0.28897 0.27629 -0.06702 -0.15728 19 2PY -0.01930 0.18233 0.14685 -0.04207 0.10537 20 2PZ -0.00819 0.16424 0.12543 0.02318 -0.05912 21 3S 0.26748 2.62279 2.08923 -0.95700 -2.92127 22 3PX 0.17804 0.84796 0.76546 -0.33933 -1.42656 23 3PY -0.16221 -0.37533 -0.22255 -0.07593 0.59843 24 3PZ 0.15807 1.37901 1.23336 -0.43868 -1.69731 25 4XX -0.01335 0.19943 0.17173 0.01450 -0.47305 26 4YY 0.04305 -0.19556 -0.14109 -0.01755 -0.53161 27 4ZZ -0.02462 -0.01173 0.03994 0.01151 -0.40217 28 4XY 0.08449 0.33228 0.31367 0.07763 0.00808 29 4XZ -0.00127 0.36033 0.34542 -0.05415 -0.15240 30 4YZ 0.10918 0.27006 0.22168 0.06947 0.01161 31 3 C 1S 0.00368 0.05429 0.03779 0.00134 0.08435 32 2S 0.00785 0.11664 0.14616 0.15096 -0.85312 33 2PX 0.01488 -0.28900 -0.27631 -0.06695 0.15677 34 2PY -0.01930 0.18235 0.14692 0.04206 0.10598 35 2PZ 0.00818 -0.16428 -0.12548 0.02321 0.05896 36 3S -0.26758 -2.62224 -2.08873 -0.95602 2.92366 37 3PX -0.17795 -0.84797 -0.76559 -0.33905 1.42666 38 3PY -0.16211 -0.37518 -0.22258 0.07620 0.59820 39 3PZ -0.15806 -1.37885 -1.23329 -0.43802 1.69678 40 4XX 0.01334 -0.19935 -0.17172 0.01473 0.46674 41 4YY -0.04310 0.19549 0.14101 -0.01737 0.52617 42 4ZZ 0.02470 0.01175 -0.03993 0.01166 0.39616 43 4XY 0.08451 0.33235 0.31378 -0.07768 0.00819 44 4XZ 0.00131 -0.36021 -0.34537 -0.05410 0.15213 45 4YZ 0.10918 0.27006 0.22168 -0.06957 0.01171 46 4 H 1S 0.00000 -0.00001 -0.00001 0.24392 0.00001 47 2S 0.00002 0.00008 0.00007 0.04106 0.00009 48 5 H 1S 0.08591 0.13716 0.10031 0.08410 0.01908 49 2S 0.01999 0.20292 0.21228 -0.07792 -0.50183 50 6 H 1S -0.08593 -0.13717 -0.10034 0.08417 -0.01839 51 2S -0.01996 -0.20299 -0.21242 -0.07776 0.50070 52 7 H 1S -0.00001 -0.00003 -0.00003 0.21769 0.00013 53 2S 0.00002 -0.00001 -0.00003 -0.05419 0.00028 54 8 O 1S -0.00819 0.00902 0.00164 -0.39386 0.40266 55 2S -0.02831 -0.37904 -0.31923 -0.40220 0.63361 56 2PX -0.02230 0.01394 0.00485 0.04683 -0.04944 57 2PY -0.00406 0.02351 0.02237 -0.13947 0.16607 58 2PZ -0.00995 -0.01890 -0.01592 0.04419 -0.03966 59 3S 0.23057 1.26311 1.14193 4.81434 -5.56077 60 3PX 0.00837 -1.19479 -1.04489 -0.11553 0.85430 61 3PY 0.05903 0.01960 0.00966 0.97382 -0.87086 62 3PZ -0.01638 -0.65558 -0.58375 -0.16566 0.61568 63 4XX 0.00296 0.35201 0.29772 -1.26880 1.15521 64 4YY -0.03985 -0.25961 -0.24342 -1.17527 1.26412 65 4ZZ -0.00595 0.19245 0.14268 -1.33768 1.38001 66 4XY 0.03965 -0.36810 -0.32391 0.09142 0.14407 67 4XZ 0.03679 0.33598 0.30738 0.08589 -0.24397 68 4YZ 0.02819 -0.19815 -0.16616 0.00716 0.11691 69 9 O 1S 0.00818 -0.00903 -0.00165 -0.39386 -0.40286 70 2S 0.02823 0.37923 0.31938 -0.40228 -0.63427 71 2PX 0.02230 -0.01399 -0.00490 0.04684 0.04912 72 2PY -0.00408 0.02352 0.02238 0.13947 0.16611 73 2PZ 0.00995 0.01886 0.01588 0.04422 0.03960 74 3S -0.23027 -1.26347 -1.14215 4.81455 5.56448 75 3PX -0.00830 1.19489 1.04487 -0.11593 -0.85446 76 3PY 0.05898 0.01969 0.00971 -0.97382 -0.87219 77 3PZ 0.01644 0.65560 0.58373 -0.16608 -0.61646 78 4XX -0.00291 -0.35203 -0.29774 -1.26869 -1.15537 79 4YY 0.03980 0.25947 0.24329 -1.17528 -1.26466 80 4ZZ 0.00591 -0.19248 -0.14271 -1.33768 -1.38043 81 4XY 0.03949 -0.36812 -0.32387 -0.09140 0.14433 82 4XZ -0.03674 -0.33604 -0.30740 0.08596 0.24470 83 4YZ 0.02814 -0.19807 -0.16605 -0.00710 0.11728 84 10 C 1S -0.00195 -0.03545 0.04248 0.01078 -0.02493 85 2S 0.01619 0.24364 0.02660 -0.10670 0.30229 86 2PX -0.06385 -0.00051 0.00422 0.01502 0.03551 87 2PY 0.40660 -0.03710 0.05017 0.00446 0.02116 88 2PZ -0.24606 -0.10811 0.05045 0.02210 0.05301 89 3S 0.21728 1.38495 -1.17634 -0.05954 -0.97973 90 3PX -0.16089 -0.34352 0.13383 0.01885 0.10296 91 3PY 1.38264 -0.31101 0.32671 -0.00320 0.27387 92 3PZ -0.97346 -0.62996 0.45378 0.03587 0.48310 93 4XX 0.00464 -0.24462 0.22832 0.06226 -0.07056 94 4YY -0.64538 0.23487 -0.28352 0.04595 -0.22688 95 4ZZ 0.62299 -0.15401 0.09396 0.02038 -0.19376 96 4XY -0.13861 -0.05682 0.14517 -0.01290 0.00183 97 4XZ 0.18773 -0.05275 0.07182 -0.02764 -0.03248 98 4YZ -0.36681 -0.47024 0.54579 0.00448 0.02977 99 11 C 1S 0.00194 0.03547 -0.04249 0.01079 0.02335 100 2S -0.01625 -0.24355 -0.02651 -0.10685 -0.29145 101 2PX 0.06404 0.00052 -0.00424 0.01500 -0.03565 102 2PY 0.40654 -0.03699 0.05011 -0.00445 0.02158 103 2PZ 0.24607 0.10816 -0.05048 0.02209 -0.05311 104 3S -0.21741 -1.38525 1.17643 -0.05921 0.98295 105 3PX 0.16144 0.34347 -0.13377 0.01879 -0.10249 106 3PY 1.38272 -0.31117 0.32681 0.00343 0.27352 107 3PZ 0.97347 0.63013 -0.45380 0.03571 -0.48246 108 4XX -0.00478 0.24463 -0.22829 0.06234 0.06442 109 4YY 0.64553 -0.23485 0.28341 0.04604 0.22109 110 4ZZ -0.62299 0.15395 -0.09397 0.02046 0.18751 111 4XY -0.13836 -0.05705 0.14543 0.01289 0.00195 112 4XZ -0.18796 0.05256 -0.07155 -0.02763 0.03242 113 4YZ -0.36665 -0.47039 0.54587 -0.00447 0.02983 114 12 C 1S -0.00653 -0.05212 0.02011 0.02129 -0.00099 115 2S 0.09684 -0.35678 -0.32861 -0.34997 0.49158 116 2PX 0.12176 -0.00981 -0.02306 0.00066 0.00822 117 2PY 0.12835 0.00603 -0.09201 -0.01535 0.00370 118 2PZ 0.31023 0.10864 -0.17197 0.01085 -0.03380 119 3S 0.71230 2.19307 -0.31360 0.34376 -1.33068 120 3PX 0.58012 -0.09641 0.21528 -0.02608 -0.03100 121 3PY 0.20472 1.00275 -0.07247 0.22713 -0.79715 122 3PZ 1.32182 -0.06924 -0.12057 -0.14591 0.02945 123 4XX -0.20184 0.04280 0.10827 0.15653 -0.15671 124 4YY 0.06412 -0.29911 0.37346 0.12153 -0.12747 125 4ZZ 0.21655 0.32940 -0.32806 0.15155 -0.18144 126 4XY 0.24066 0.02015 0.00169 -0.00234 -0.00918 127 4XZ -0.06491 0.27480 -0.27243 0.01688 -0.08229 128 4YZ 0.56796 -0.01056 -0.00963 -0.02042 -0.01421 129 13 C 1S -0.00079 0.04246 -0.01462 -0.00353 0.01332 130 2S 0.02989 0.23144 0.15371 0.15361 -0.52578 131 2PX 0.07577 -0.06197 0.06472 -0.01314 -0.00694 132 2PY -0.12478 0.03605 -0.03855 0.02596 0.00347 133 2PZ 0.08796 -0.08293 0.04310 -0.02069 0.05048 134 3S 0.15501 -1.84606 0.02713 -0.26485 1.18694 135 3PX 0.49713 -0.57160 -0.12116 -0.15394 0.62651 136 3PY -0.75731 -0.29840 -0.13935 0.01257 0.38925 137 3PZ 0.25185 -0.29490 0.04202 -0.08360 0.13340 138 4XX 0.18923 -0.02233 0.00553 -0.07045 0.16836 139 4YY -0.36484 -0.03027 0.00695 -0.03284 0.20581 140 4ZZ 0.18387 0.05649 -0.13579 -0.05676 0.18629 141 4XY -0.07619 0.15440 -0.18491 0.01806 -0.00120 142 4XZ 0.22095 -0.11092 0.06750 -0.04174 0.05873 143 4YZ -0.09484 0.12350 -0.17091 0.00164 -0.00203 144 14 C 1S 0.00078 -0.04246 0.01460 -0.00354 -0.01478 145 2S -0.02982 -0.23144 -0.15364 0.15394 0.53506 146 2PX -0.07581 0.06197 -0.06471 -0.01317 0.00699 147 2PY -0.12476 0.03599 -0.03849 -0.02594 0.00325 148 2PZ -0.08793 0.08290 -0.04305 -0.02072 -0.05047 149 3S -0.15491 1.84601 -0.02692 -0.26568 -1.18309 150 3PX -0.49734 0.57161 0.12118 -0.15431 -0.62731 151 3PY -0.75709 -0.29859 -0.13937 -0.01241 0.38974 152 3PZ -0.25190 0.29468 -0.04195 -0.08369 -0.13364 153 4XX -0.18938 0.02248 -0.00571 -0.07059 -0.17427 154 4YY 0.36486 0.03014 -0.00686 -0.03295 -0.21086 155 4ZZ -0.18379 -0.05653 0.13576 -0.05687 -0.19206 156 4XY -0.07601 0.15435 -0.18490 -0.01805 -0.00112 157 4XZ -0.22098 0.11094 -0.06751 -0.04177 -0.05871 158 4YZ -0.09463 0.12342 -0.17086 -0.00162 -0.00191 159 15 C 1S 0.00654 0.05212 -0.02008 0.02127 -0.00003 160 2S -0.09688 0.35675 0.32854 -0.35009 -0.48547 161 2PX -0.12168 0.00976 0.02292 0.00069 -0.00834 162 2PY 0.12837 0.00596 -0.09201 0.01537 0.00334 163 2PZ -0.31021 -0.10856 0.17197 0.01087 0.03419 164 3S -0.71217 -2.19297 0.31309 0.34456 1.33345 165 3PX -0.57999 0.09676 -0.21537 -0.02627 0.03055 166 3PY 0.20503 1.00264 -0.07212 -0.22762 -0.79731 167 3PZ -1.32174 0.06926 0.12066 -0.14616 -0.02985 168 4XX 0.20209 -0.04295 -0.10829 0.15654 0.15330 169 4YY -0.06418 0.29917 -0.37332 0.12151 0.12345 170 4ZZ -0.21670 -0.32923 0.32805 0.15154 0.17843 171 4XY 0.24052 0.02024 0.00159 0.00234 -0.00892 172 4XZ 0.06511 -0.27466 0.27235 0.01691 0.08283 173 4YZ 0.56786 -0.01049 -0.00972 0.02042 -0.01425 174 16 H 1S -0.00505 0.21483 -0.21435 0.00752 0.02714 175 2S 0.02165 0.06645 0.00714 -0.00066 -0.14103 176 17 H 1S 0.00510 -0.21485 0.21435 0.00751 -0.02646 177 2S -0.02162 -0.06649 -0.00713 -0.00057 0.13943 178 18 H 1S -0.01993 0.12498 -0.16484 -0.01643 0.00083 179 2S 0.04840 0.11945 0.09061 0.10132 -0.20488 180 19 H 1S -0.02204 0.07021 0.10052 0.03222 -0.12380 181 2S -0.02855 0.04623 -0.10958 -0.02986 0.03642 182 20 H 1S 0.02201 -0.07021 -0.10053 0.03228 0.12439 183 2S 0.02852 -0.04625 0.10963 -0.02984 -0.03774 184 21 H 1S 0.01987 -0.12502 0.16478 -0.01641 -0.00025 185 2S -0.04842 -0.11944 -0.09069 0.10147 0.20396 186 22 H 1S -0.01129 -0.01643 -0.00713 0.00453 0.00981 187 2S -0.03329 0.02637 0.06466 -0.02371 -0.18478 188 23 H 1S 0.01131 0.01641 0.00713 0.00451 -0.00920 189 2S 0.03331 -0.02635 -0.06468 -0.02366 0.18304 181 182 183 184 185 V V V V V Eigenvalues -- 4.12772 4.22312 4.28834 4.36075 4.37986 1 1 C 1S 0.06781 -0.06124 -0.42860 -0.17079 0.00011 2 2S -0.26709 0.31144 2.39257 1.13187 -0.00072 3 2PX 0.01380 0.00838 0.14971 0.07005 -0.00001 4 2PY 0.00023 0.00000 0.00007 0.00004 -0.00600 5 2PZ 0.00857 -0.01779 0.07133 0.00909 0.00000 6 3S -0.74392 0.52759 2.26277 0.82264 -0.00073 7 3PX 0.18708 -0.12225 -0.01959 0.02595 0.00003 8 3PY 0.00159 0.00007 0.00006 -0.00014 -0.17736 9 3PZ 0.13632 0.02823 -0.14133 0.17674 -0.00006 10 4XX 0.20170 -0.22547 -1.67865 -0.75782 0.00046 11 4YY 0.24002 -0.23724 -1.86081 -0.78562 0.00052 12 4ZZ 0.23508 -0.22837 -1.60923 -0.67946 0.00042 13 4XY 0.00047 0.00002 -0.00002 -0.00004 -0.03128 14 4XZ -0.03825 0.01925 -0.03406 -0.05073 0.00003 15 4YZ 0.00003 0.00000 -0.00005 -0.00003 -0.01152 16 2 C 1S -0.18267 0.10059 0.09066 -0.27565 0.12047 17 2S 1.20422 -0.54867 -0.32854 1.45045 -0.96009 18 2PX -0.05506 0.00621 0.00605 -0.02180 0.01408 19 2PY -0.07611 0.05439 -0.01798 -0.04601 -0.08731 20 2PZ -0.02600 -0.00176 0.03054 -0.09471 0.02040 21 3S 0.36592 -0.35386 -0.20539 1.13099 -0.45553 22 3PX -0.00224 0.20516 -0.06622 -0.03555 -0.26263 23 3PY 0.02508 -0.09968 0.20162 0.04256 -0.03042 24 3PZ -0.07181 0.15706 -0.12791 0.19986 0.05471 25 4XX -0.75545 0.37140 0.27124 -1.08463 0.58772 26 4YY -0.66263 0.34407 0.26093 -0.94428 0.65342 27 4ZZ -0.73727 0.40178 0.32058 -1.05963 0.53527 28 4XY -0.02145 0.03172 0.01101 -0.03346 0.03568 29 4XZ -0.03230 0.05202 -0.02875 -0.05809 0.01314 30 4YZ 0.00118 0.01901 -0.02271 0.00516 0.00506 31 3 C 1S -0.18346 0.10058 0.09065 -0.27589 -0.12004 32 2S 1.21203 -0.54861 -0.32821 1.45221 0.95804 33 2PX -0.05645 0.00614 0.00596 -0.02187 -0.01414 34 2PY 0.07516 -0.05439 0.01795 0.04587 -0.08740 35 2PZ -0.02650 -0.00177 0.03050 -0.09478 -0.02031 36 3S 0.34129 -0.35468 -0.20703 1.13189 0.45297 37 3PX -0.01436 0.20467 -0.06685 -0.03517 0.26259 38 3PY -0.03006 0.09961 -0.20214 -0.04253 -0.02994 39 3PZ -0.08625 0.15642 -0.12868 0.19980 -0.05515 40 4XX -0.75975 0.37137 0.27107 -1.08576 -0.58609 41 4YY -0.66749 0.34406 0.26074 -0.94552 -0.65197 42 4ZZ -0.74095 0.40173 0.32046 -1.06063 -0.53368 43 4XY 0.02137 -0.03172 -0.01095 0.03350 0.03560 44 4XZ -0.03363 0.05198 -0.02884 -0.05813 -0.01308 45 4YZ -0.00125 -0.01903 0.02272 -0.00508 0.00503 46 4 H 1S 0.00306 -0.00880 0.09802 0.01488 0.00000 47 2S 0.05670 -0.11181 -0.43838 -0.26355 0.00015 48 5 H 1S 0.08544 -0.01540 -0.08031 0.09924 -0.05366 49 2S -0.17680 0.25306 -0.01508 -0.23736 0.12524 50 6 H 1S 0.08564 -0.01541 -0.08031 0.09932 0.05364 51 2S -0.18106 0.25291 -0.01537 -0.23756 -0.12472 52 7 H 1S 0.02026 0.01050 0.05898 0.05648 0.00000 53 2S 0.08289 -0.03960 -0.53071 -0.14955 0.00012 54 8 O 1S -0.03252 0.02765 0.08758 0.05978 0.09813 55 2S -0.08009 0.07161 -0.03085 0.03489 0.08352 56 2PX -0.04481 0.03053 0.04025 -0.03322 -0.03974 57 2PY -0.01174 0.00975 0.06791 0.05902 0.05567 58 2PZ -0.01348 0.00788 0.01270 -0.02924 -0.01990 59 3S 0.54893 -0.50883 -0.92700 -0.87413 -1.11341 60 3PX -0.01823 0.04602 0.04677 0.07127 0.00017 61 3PY 0.17428 -0.13706 0.07260 -0.02234 -0.12672 62 3PZ -0.07756 0.05797 0.05929 -0.04043 0.01664 63 4XX -0.05104 0.05054 0.32209 0.29682 0.36309 64 4YY -0.10083 0.09554 0.51885 0.26129 0.33286 65 4ZZ -0.07548 0.06994 0.22670 0.23794 0.36583 66 4XY -0.04667 0.04970 0.18205 0.03608 -0.02561 67 4XZ 0.08331 -0.05306 0.02584 0.12297 0.04394 68 4YZ -0.04686 0.03485 0.07205 -0.03681 -0.02142 69 9 O 1S -0.02914 0.02781 0.08773 0.05965 -0.09833 70 2S -0.07467 0.07185 -0.03063 0.03475 -0.08377 71 2PX -0.04521 0.03047 0.04018 -0.03316 0.03984 72 2PY 0.01035 -0.00981 -0.06790 -0.05890 0.05577 73 2PZ -0.01379 0.00785 0.01264 -0.02921 0.01998 74 3S 0.50190 -0.51094 -0.92910 -0.87260 1.11636 75 3PX -0.01089 0.04638 0.04712 0.07130 -0.00056 76 3PY -0.16688 0.13733 -0.07219 0.02223 -0.12695 77 3PZ -0.07233 0.05821 0.05956 -0.04038 -0.01682 78 4XX -0.04139 0.05099 0.32243 0.29629 -0.36386 79 4YY -0.09024 0.09607 0.51933 0.26080 -0.33364 80 4ZZ -0.06388 0.07050 0.22714 0.23743 -0.36660 81 4XY 0.04542 -0.04974 -0.18211 -0.03614 -0.02558 82 4XZ 0.08122 -0.05315 0.02567 0.12283 -0.04408 83 4YZ 0.04585 -0.03488 -0.07201 0.03678 -0.02147 84 10 C 1S -0.19016 0.18104 -0.13465 0.18653 0.20250 85 2S 1.30123 -0.98140 0.76651 -0.99310 -1.24529 86 2PX -0.01605 -0.02946 -0.00635 0.02439 0.02502 87 2PY -0.05786 0.05012 -0.03798 0.02333 -0.15013 88 2PZ -0.00270 -0.11870 0.06639 -0.06853 -0.03169 89 3S 0.43188 -0.86315 0.39935 -0.65969 -0.31033 90 3PX 0.04777 0.03725 0.01641 -0.04651 -0.23214 91 3PY 0.06368 -0.04976 -0.01288 0.00358 0.07467 92 3PZ 0.06276 0.23143 -0.07157 0.11500 -0.35735 93 4XX -0.74180 0.69627 -0.51553 0.70885 0.78045 94 4YY -0.70074 0.61142 -0.47282 0.63337 0.97495 95 4ZZ -0.76151 0.75272 -0.54271 0.71441 0.76650 96 4XY -0.00399 -0.02520 -0.00237 0.01240 0.02199 97 4XZ -0.01000 0.01210 -0.02128 0.03391 -0.00277 98 4YZ 0.00244 -0.04906 0.01557 0.00418 -0.01334 99 11 C 1S -0.19041 0.18106 -0.13472 0.18639 -0.20260 100 2S 1.30401 -0.98144 0.76694 -0.99224 1.24575 101 2PX -0.01573 -0.02949 -0.00633 0.02435 -0.02512 102 2PY 0.05764 -0.05010 0.03793 -0.02345 -0.15023 103 2PZ -0.00226 -0.11869 0.06640 -0.06854 0.03159 104 3S 0.42370 -0.86375 0.39937 -0.66006 0.31021 105 3PX 0.04860 0.03741 0.01647 -0.04615 0.23229 106 3PY -0.06600 0.04966 0.01278 -0.00369 0.07471 107 3PZ 0.06686 0.23173 -0.07148 0.11559 0.35739 108 4XX -0.74249 0.69638 -0.51578 0.70831 -0.78081 109 4YY -0.70286 0.61144 -0.47315 0.63272 -0.97524 110 4ZZ -0.76326 0.75274 -0.54296 0.71392 -0.76671 111 4XY 0.00399 0.02518 0.00239 -0.01239 0.02195 112 4XZ -0.01028 0.01212 -0.02129 0.03390 0.00276 113 4YZ -0.00270 0.04905 -0.01556 -0.00418 -0.01320 114 12 C 1S -0.10302 -0.11085 0.00686 0.03317 -0.19988 115 2S 0.63056 0.56300 -0.06308 -0.05279 0.75326 116 2PX -0.02046 -0.05660 -0.00892 -0.00104 -0.02355 117 2PY 0.04702 -0.03488 0.02491 -0.02001 -0.05245 118 2PZ 0.05386 -0.12201 0.04172 -0.05463 0.08305 119 3S 0.22105 0.58971 -0.18150 -0.07652 1.41658 120 3PX -0.02609 0.18218 0.07258 -0.08906 -0.07494 121 3PY 0.01612 0.05881 0.00213 -0.01276 0.66021 122 3PZ -0.05921 0.21470 0.05944 0.09843 0.04510 123 4XX -0.35754 -0.33491 0.04011 0.04372 -0.69489 124 4YY -0.40557 -0.44941 0.03315 0.11934 -0.64386 125 4ZZ -0.28529 -0.45929 0.10187 0.00810 -0.55325 126 4XY -0.03070 -0.04267 0.02453 -0.02967 -0.02053 127 4XZ 0.07343 0.01762 0.01912 0.00590 0.10657 128 4YZ 0.00650 -0.11338 0.04778 -0.03082 0.03356 129 13 C 1S -0.16673 -0.27398 -0.01268 0.03675 -0.14537 130 2S 1.06094 1.43498 0.08123 -0.21136 0.92095 131 2PX 0.00382 -0.02894 -0.00406 0.03258 -0.03209 132 2PY 0.02773 0.00365 0.00604 -0.00008 -0.04599 133 2PZ -0.00033 -0.01929 0.01522 -0.02699 -0.00127 134 3S 0.44667 1.16020 0.14630 -0.11254 0.17794 135 3PX -0.08942 0.06486 0.03706 -0.07540 -0.10603 136 3PY -0.03986 -0.08224 -0.05336 0.01177 -0.05410 137 3PZ -0.04897 0.02893 -0.03551 0.11918 -0.31058 138 4XX -0.67130 -1.04081 -0.04558 0.13832 -0.57977 139 4YY -0.57974 -0.90597 -0.04715 0.13084 -0.66214 140 4ZZ -0.66591 -1.02847 -0.05472 0.14389 -0.54347 141 4XY -0.00555 -0.02544 -0.00111 0.01226 -0.02351 142 4XZ 0.00000 0.03211 -0.01160 0.01209 0.02701 143 4YZ -0.00892 -0.00801 -0.00244 0.00565 -0.03013 144 14 C 1S -0.16658 -0.27395 -0.01263 0.03700 0.14555 145 2S 1.05635 1.43455 0.08086 -0.21298 -0.92192 146 2PX 0.00374 -0.02894 -0.00406 0.03261 0.03209 147 2PY -0.02777 -0.00364 -0.00606 0.00001 -0.04597 148 2PZ 0.00009 -0.01927 0.01524 -0.02697 0.00138 149 3S 0.45643 1.16067 0.14654 -0.11294 -0.17940 150 3PX -0.08412 0.06517 0.03735 -0.07515 0.10603 151 3PY 0.03660 0.08199 0.05335 -0.01189 -0.05431 152 3PZ -0.04789 0.02907 -0.03546 0.11966 0.31010 153 4XX -0.66977 -1.04059 -0.04538 0.13929 0.58053 154 4YY -0.57786 -0.90579 -0.04692 0.13199 0.66278 155 4ZZ -0.66424 -1.02829 -0.05452 0.14487 0.54424 156 4XY 0.00558 0.02547 0.00111 -0.01230 -0.02338 157 4XZ 0.00048 0.03216 -0.01160 0.01207 -0.02696 158 4YZ 0.00895 0.00803 0.00244 -0.00570 -0.03000 159 15 C 1S -0.10297 -0.11087 0.00694 0.03340 0.19947 160 2S 0.63424 0.56333 -0.06333 -0.05366 -0.75103 161 2PX -0.02042 -0.05656 -0.00894 -0.00103 0.02358 162 2PY -0.04702 0.03489 -0.02492 0.01993 -0.05234 163 2PZ 0.05356 -0.12200 0.04169 -0.05466 -0.08304 164 3S 0.20978 0.58917 -0.18219 -0.07847 -1.41405 165 3PX -0.02642 0.18219 0.07267 -0.08894 0.07519 166 3PY -0.00945 -0.05849 -0.00185 0.01378 0.65988 167 3PZ -0.05897 0.21460 0.05959 0.09841 -0.04538 168 4XX -0.35857 -0.33501 0.04033 0.04451 0.69335 169 4YY -0.40644 -0.44957 0.03341 0.12007 0.64229 170 4ZZ -0.28661 -0.45946 0.10208 0.00878 0.55162 171 4XY 0.03077 0.04263 -0.02452 0.02961 -0.02063 172 4XZ 0.07269 0.01762 0.01906 0.00578 -0.10668 173 4YZ -0.00642 0.11334 -0.04780 0.03082 0.03362 174 16 H 1S 0.07581 -0.05786 0.06029 -0.08990 -0.04489 175 2S -0.19319 0.08326 -0.09689 0.16695 0.26636 176 17 H 1S 0.07605 -0.05787 0.06031 -0.08988 0.04499 177 2S -0.19441 0.08319 -0.09698 0.16663 -0.26645 178 18 H 1S 0.05964 0.04751 0.00788 -0.02027 0.08247 179 2S -0.08609 -0.12403 0.01700 0.03342 0.05222 180 19 H 1S 0.06694 0.07180 -0.00416 0.00009 0.02485 181 2S -0.15170 -0.27593 -0.06150 0.13357 -0.20276 182 20 H 1S 0.06588 0.07175 -0.00421 0.00003 -0.02488 183 2S -0.15139 -0.27585 -0.06147 0.13391 0.20272 184 21 H 1S 0.05964 0.04750 0.00783 -0.02037 -0.08237 185 2S -0.08777 -0.12414 0.01700 0.03324 -0.05254 186 22 H 1S 0.06811 0.08767 -0.00113 -0.02115 -0.08579 187 2S -0.19144 -0.25757 0.00881 -0.04868 0.15924 188 23 H 1S 0.06817 0.08770 -0.00112 -0.02103 0.08580 189 2S -0.19304 -0.25768 0.00870 -0.04897 -0.15890 186 187 188 189 V V V V Eigenvalues -- 4.44862 4.50901 4.60323 4.87091 1 1 C 1S -0.04515 0.00004 -0.00002 -0.00001 2 2S 0.21423 -0.00020 0.00008 0.00008 3 2PX 0.05541 -0.00002 0.00001 0.00006 4 2PY 0.00000 -0.00104 0.02509 -0.05380 5 2PZ 0.00667 0.00000 0.00001 -0.00001 6 3S -0.03200 -0.00030 0.00004 -0.00015 7 3PX 0.02937 0.00006 0.00000 -0.00001 8 3PY 0.00009 0.06117 0.10490 -0.04682 9 3PZ 0.10203 0.00001 -0.00004 0.00018 10 4XX -0.18198 0.00015 -0.00007 -0.00006 11 4YY -0.15438 0.00016 -0.00004 -0.00009 12 4ZZ -0.17168 0.00015 -0.00008 -0.00004 13 4XY 0.00004 -0.00818 0.02060 -0.02145 14 4XZ 0.00265 0.00000 0.00001 -0.00001 15 4YZ 0.00001 0.01135 -0.00284 -0.00299 16 2 C 1S 0.03367 -0.04659 -0.31068 0.18577 17 2S 0.05290 0.23162 1.25903 -0.07114 18 2PX -0.01403 0.00463 0.00584 -0.07536 19 2PY -0.01685 0.02115 0.14750 -0.04655 20 2PZ 0.00971 0.02965 -0.10660 0.04505 21 3S -0.59306 0.11300 3.68964 -4.80553 22 3PX -0.01129 -0.53541 0.13461 -0.43908 23 3PY -0.09394 0.21266 -0.93511 1.07408 24 3PZ -0.24076 -0.51702 0.73525 -1.72894 25 4XX 0.03770 -0.17795 -1.10362 0.39245 26 4YY 0.07374 -0.23354 -1.31708 0.58783 27 4ZZ 0.07196 -0.17561 -1.09363 0.47050 28 4XY 0.02966 -0.01086 0.00410 -0.00299 29 4XZ 0.01274 -0.05360 -0.02106 -0.01950 30 4YZ -0.01694 -0.02540 -0.05682 0.02249 31 3 C 1S 0.03355 0.04667 0.31055 -0.18569 32 2S 0.05309 -0.23198 -1.25846 0.07122 33 2PX -0.01418 -0.00466 -0.00583 0.07543 34 2PY 0.01680 0.02113 0.14755 -0.04648 35 2PZ 0.00966 -0.02958 0.10663 -0.04506 36 3S -0.59229 -0.11339 -3.68894 4.80437 37 3PX -0.01221 0.53543 -0.13465 0.43921 38 3PY 0.09420 0.21271 -0.93519 1.07387 39 3PZ -0.24085 0.51689 -0.73561 1.72886 40 4XX 0.03742 0.17825 1.10315 -0.39239 41 4YY 0.07332 0.23379 1.31668 -0.58769 42 4ZZ 0.07163 0.17589 1.09315 -0.47027 43 4XY -0.02966 -0.01090 0.00408 -0.00302 44 4XZ 0.01262 0.05361 0.02105 0.01956 45 4YZ 0.01695 -0.02536 -0.05675 0.02252 46 4 H 1S 0.01819 0.00000 0.00001 -0.00001 47 2S -0.07049 0.00004 0.00002 -0.00007 48 5 H 1S 0.02196 -0.08375 0.05168 0.00400 49 2S -0.00215 -0.33554 -0.08747 -0.23136 50 6 H 1S 0.02197 0.08371 -0.05169 -0.00405 51 2S -0.00232 0.33569 0.08715 0.23151 52 7 H 1S 0.04390 -0.00001 0.00000 0.00004 53 2S -0.00083 0.00003 -0.00002 0.00006 54 8 O 1S -0.05024 -0.00609 -0.07064 0.14311 55 2S -0.11607 0.04419 -0.10902 0.38776 56 2PX 0.01290 0.02064 0.03441 -0.04989 57 2PY -0.01938 -0.01528 -0.04155 0.05876 58 2PZ 0.01894 -0.00464 0.03694 -0.02488 59 3S 0.80876 -0.22568 1.35942 -2.85251 60 3PX -0.10626 0.10692 -0.14820 0.66252 61 3PY 0.15833 -0.03408 0.16465 -0.41668 62 3PZ -0.09118 0.11126 -0.05942 0.29652 63 4XX -0.14958 -0.06108 -0.26283 0.37536 64 4YY -0.12398 -0.02421 -0.25078 0.46333 65 4ZZ -0.18395 -0.03983 -0.28003 0.50507 66 4XY 0.01550 0.02523 0.05488 0.03120 67 4XZ 0.01557 -0.02938 -0.11926 -0.01065 68 4YZ 0.00833 0.02750 0.03853 0.01414 69 9 O 1S -0.05004 0.00605 0.07063 -0.14313 70 2S -0.11571 -0.04426 0.10897 -0.38785 71 2PX 0.01282 -0.02063 -0.03439 0.04987 72 2PY 0.01929 -0.01526 -0.04153 0.05879 73 2PZ 0.01893 0.00466 -0.03697 0.02491 74 3S 0.80617 0.22629 -1.35924 2.85303 75 3PX -0.10587 -0.10699 0.14815 -0.66246 76 3PY -0.15791 -0.03411 0.16456 -0.41691 77 3PZ -0.09096 -0.11126 0.05950 -0.29667 78 4XX -0.14901 0.06095 0.26281 -0.37546 79 4YY -0.12330 0.02407 0.25072 -0.46331 80 4ZZ -0.18324 0.03969 0.28000 -0.50517 81 4XY -0.01558 0.02525 0.05488 0.03118 82 4XZ 0.01543 0.02936 0.11930 0.01067 83 4YZ -0.00838 0.02749 0.03857 0.01411 84 10 C 1S 0.01456 -0.22769 0.18758 0.02357 85 2S -0.07338 1.10153 -0.87636 -0.19508 86 2PX -0.03168 0.02202 -0.00767 -0.03081 87 2PY 0.08363 0.08450 -0.07765 0.04059 88 2PZ -0.11324 0.12295 -0.10420 -0.02166 89 3S -0.55626 2.39762 -1.65132 -2.53575 90 3PX 0.04406 -0.12180 0.00220 0.46777 91 3PY -0.08371 -0.40534 0.52394 0.13984 92 3PZ 0.18048 -0.68179 0.22449 1.21886 93 4XX 0.06638 -0.82468 0.66281 0.08811 94 4YY 0.09127 -1.03211 0.86169 0.19213 95 4ZZ 0.16889 -0.86997 0.71349 0.20322 96 4XY -0.02652 0.03943 0.02526 -0.04570 97 4XZ 0.03529 -0.02942 0.03319 0.02862 98 4YZ -0.13437 0.09300 -0.08400 -0.13416 99 11 C 1S 0.01495 0.22760 -0.18754 -0.02364 100 2S -0.07552 -1.10116 0.87623 0.19527 101 2PX -0.03169 -0.02201 0.00763 0.03087 102 2PY -0.08337 0.08450 -0.07771 0.04056 103 2PZ -0.11334 -0.12289 0.10410 0.02174 104 3S -0.55799 -2.39745 1.65074 2.53609 105 3PX 0.04389 0.12170 -0.00202 -0.46794 106 3PY 0.08310 -0.40530 0.52404 0.14018 107 3PZ 0.18025 0.68167 -0.22430 -1.21903 108 4XX 0.06786 0.82439 -0.66265 -0.08834 109 4YY 0.09310 1.03180 -0.86155 -0.19233 110 4ZZ 0.17030 0.86965 -0.71328 -0.20347 111 4XY 0.02650 0.03952 0.02519 -0.04575 112 4XZ 0.03536 0.02945 -0.03315 -0.02868 113 4YZ 0.13443 0.09300 -0.08391 -0.13412 114 12 C 1S -0.32479 -0.08618 0.02286 0.39277 115 2S 1.72520 0.30544 -0.54968 -0.87420 116 2PX -0.00028 -0.02472 0.00164 0.04545 117 2PY -0.10201 -0.06431 0.03229 0.21923 118 2PZ -0.01363 -0.08248 0.04370 0.00575 119 3S 2.16655 0.90307 -0.12067 -5.51831 120 3PX 0.01946 0.15435 0.31089 -0.05247 121 3PY 0.23863 0.30486 -0.00228 -2.02304 122 3PZ -0.10249 0.27122 0.03778 -0.03706 123 4XX -1.23429 -0.21754 0.24223 1.19498 124 4YY -1.24356 -0.31292 0.19323 1.21163 125 4ZZ -1.34392 -0.40349 0.32764 1.30181 126 4XY 0.03540 -0.04847 0.05220 -0.04593 127 4XZ -0.10953 0.03197 0.03953 0.05681 128 4YZ -0.01717 -0.10895 0.02982 0.00117 129 13 C 1S 0.15502 -0.29142 -0.11649 -0.17103 130 2S -0.79186 1.32789 0.58087 0.43162 131 2PX 0.05397 -0.05426 -0.04238 0.02023 132 2PY -0.02483 -0.05014 -0.01610 0.00945 133 2PZ 0.05705 -0.03209 -0.00604 -0.00111 134 3S -1.21306 2.29886 1.01277 3.92800 135 3PX -0.17612 0.15620 0.15110 0.65353 136 3PY 0.10616 0.32365 0.04776 0.64170 137 3PZ -0.15394 -0.00279 -0.05639 0.74973 138 4XX 0.63504 -1.02478 -0.43258 -0.51983 139 4YY 0.53406 -1.17952 -0.50537 -0.59574 140 4ZZ 0.65586 -1.01252 -0.42305 -0.54999 141 4XY -0.08113 0.00037 0.03826 0.09693 142 4XZ 0.08047 0.02241 -0.03035 -0.06908 143 4YZ -0.07658 0.02099 -0.00172 0.09886 144 14 C 1S 0.15475 0.29145 0.11664 0.17102 145 2S -0.79036 -1.32797 -0.58147 -0.43156 146 2PX 0.05390 0.05427 0.04244 -0.02023 147 2PY 0.02488 -0.05016 -0.01611 0.00946 148 2PZ 0.05704 0.03211 0.00605 0.00107 149 3S -1.21198 -2.29888 -1.01401 -3.92785 150 3PX -0.17613 -0.15613 -0.15136 -0.65356 151 3PY -0.10624 0.32377 0.04765 0.64194 152 3PZ -0.15435 0.00275 0.05638 -0.74932 153 4XX 0.63412 1.02485 0.43313 0.51982 154 4YY 0.53283 1.17961 0.50582 0.59561 155 4ZZ 0.65486 1.01261 0.42363 0.54996 156 4XY 0.08110 0.00043 0.03832 0.09696 157 4XZ 0.08053 -0.02241 0.03041 0.06911 158 4YZ 0.07656 0.02104 -0.00165 0.09881 159 15 C 1S -0.32508 0.08617 -0.02312 -0.39277 160 2S 1.72593 -0.30543 0.55114 0.87379 161 2PX -0.00027 0.02467 -0.00172 -0.04525 162 2PY 0.10205 -0.06431 0.03236 0.21920 163 2PZ -0.01350 0.08247 -0.04365 -0.00580 164 3S 2.16866 -0.90302 0.12229 5.51884 165 3PX 0.01957 -0.15414 -0.31110 0.05207 166 3PY -0.23931 0.30483 -0.00220 -2.02280 167 3PZ -0.10251 -0.27106 -0.03786 0.03701 168 4XX -1.23520 0.21744 -0.24332 -1.19472 169 4YY -1.24440 0.31292 -0.19426 -1.21160 170 4ZZ -1.34455 0.40350 -0.32875 -1.30163 171 4XY -0.03542 -0.04846 0.05219 -0.04594 172 4XZ -0.10938 -0.03202 -0.03952 -0.05689 173 4YZ 0.01718 -0.10897 0.02986 0.00117 174 16 H 1S 0.02608 0.05787 -0.05291 -0.00950 175 2S 0.00565 -0.02994 0.10348 -0.20085 176 17 H 1S 0.02599 -0.05782 0.05292 0.00958 177 2S 0.00601 0.02990 -0.10341 0.20089 178 18 H 1S 0.06095 0.02983 -0.02731 -0.05777 179 2S -0.29864 -0.01814 0.01152 -0.08155 180 19 H 1S -0.01555 -0.01872 -0.01553 -0.11006 181 2S 0.16953 -0.32383 -0.21091 -0.09258 182 20 H 1S -0.01554 0.01871 0.01553 0.11005 183 2S 0.16913 0.32372 0.21118 0.09268 184 21 H 1S 0.06100 -0.02981 0.02735 0.05773 185 2S -0.29869 0.01815 -0.01186 0.08136 186 22 H 1S -0.00546 -0.02204 -0.00318 0.13585 187 2S 0.14794 0.27659 0.04655 0.15714 188 23 H 1S -0.00555 0.02205 0.00317 -0.13584 189 2S 0.14807 -0.27656 -0.04649 -0.15718 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.04988 2 2S -0.06565 0.34507 3 2PX -0.01935 0.03140 0.38994 4 2PY 0.00000 0.00000 0.00001 0.29478 5 2PZ -0.00692 0.01464 -0.02506 -0.00001 0.46070 6 3S -0.14933 0.26010 0.06912 0.00003 0.01026 7 3PX -0.01725 0.03492 0.12990 -0.00001 0.00343 8 3PY 0.00000 0.00001 -0.00002 0.07132 -0.00002 9 3PZ -0.00163 0.00467 -0.00311 -0.00002 0.16102 10 4XX -0.01697 -0.00181 0.00431 0.00000 -0.01505 11 4YY -0.01319 -0.01006 -0.02120 0.00000 -0.00793 12 4ZZ -0.01826 0.00097 0.01463 0.00000 0.02225 13 4XY 0.00000 0.00000 -0.00001 -0.02764 0.00000 14 4XZ 0.00017 0.00018 -0.01751 0.00000 0.01527 15 4YZ 0.00000 0.00000 0.00000 -0.01019 -0.00001 16 2 C 1S -0.00314 0.00673 -0.01267 0.00315 -0.00739 17 2S 0.00638 -0.01753 0.03068 -0.00785 0.01914 18 2PX 0.01152 -0.03149 0.02355 -0.03053 0.02701 19 2PY -0.00990 0.03286 -0.02100 -0.02357 -0.00823 20 2PZ 0.00088 0.00092 0.02322 -0.03727 -0.00102 21 3S 0.00659 -0.00918 0.04599 0.01696 0.03497 22 3PX 0.00869 -0.01918 0.02153 -0.02819 0.02187 23 3PY -0.00707 0.01699 -0.00388 -0.02953 0.00444 24 3PZ -0.00109 0.00905 0.00788 -0.02186 -0.00484 25 4XX -0.00090 0.00265 -0.00613 0.00294 -0.00295 26 4YY 0.00096 -0.00239 0.00374 -0.00283 0.00195 27 4ZZ -0.00057 0.00111 -0.00264 0.00156 -0.00165 28 4XY 0.00137 -0.00301 0.00532 -0.00802 0.00252 29 4XZ 0.00004 0.00068 -0.00384 -0.00057 -0.00166 30 4YZ 0.00181 -0.00437 0.00547 -0.00723 0.00160 31 3 C 1S -0.00314 0.00673 -0.01268 -0.00315 -0.00739 32 2S 0.00638 -0.01754 0.03069 0.00784 0.01915 33 2PX 0.01152 -0.03149 0.02354 0.03053 0.02702 34 2PY 0.00990 -0.03286 0.02099 -0.02360 0.00822 35 2PZ 0.00088 0.00091 0.02324 0.03727 -0.00102 36 3S 0.00660 -0.00919 0.04600 -0.01697 0.03496 37 3PX 0.00869 -0.01918 0.02152 0.02819 0.02188 38 3PY 0.00707 -0.01698 0.00386 -0.02953 -0.00445 39 3PZ -0.00109 0.00906 0.00788 0.02186 -0.00485 40 4XX -0.00090 0.00265 -0.00613 -0.00294 -0.00296 41 4YY 0.00096 -0.00239 0.00375 0.00283 0.00195 42 4ZZ -0.00057 0.00112 -0.00264 -0.00156 -0.00165 43 4XY -0.00137 0.00302 -0.00532 -0.00802 -0.00252 44 4XZ 0.00004 0.00068 -0.00384 0.00057 -0.00166 45 4YZ -0.00181 0.00437 -0.00547 -0.00723 -0.00160 46 4 H 1S -0.06049 0.12724 0.04986 -0.00002 0.27570 47 2S -0.01309 0.03866 0.02088 -0.00002 0.22751 48 5 H 1S -0.00639 0.01742 -0.02347 0.02368 -0.00883 49 2S -0.00664 0.01862 -0.03202 0.02341 -0.02335 50 6 H 1S -0.00640 0.01743 -0.02348 -0.02368 -0.00883 51 2S -0.00665 0.01863 -0.03205 -0.02341 -0.02335 52 7 H 1S -0.05869 0.11885 0.21471 0.00001 -0.17350 53 2S -0.00827 0.02349 0.17724 0.00002 -0.16444 54 8 O 1S 0.00368 -0.00203 0.02027 0.02802 0.00808 55 2S -0.00673 0.00298 -0.04949 -0.06708 -0.01883 56 2PX -0.03469 0.07270 -0.09685 -0.17468 -0.03598 57 2PY -0.05993 0.13213 -0.18917 -0.22059 -0.06972 58 2PZ -0.01058 0.01812 -0.03505 -0.06348 -0.01040 59 3S 0.01956 -0.05250 -0.03487 -0.03412 -0.01699 60 3PX -0.01125 0.02665 -0.05638 -0.07984 -0.00579 61 3PY -0.03578 0.07756 -0.11133 -0.13353 -0.03810 62 3PZ -0.00086 -0.00021 -0.00522 -0.02268 -0.02128 63 4XX -0.00074 0.00110 0.00914 0.00066 -0.00076 64 4YY -0.00707 0.01324 -0.01503 -0.01035 -0.00495 65 4ZZ 0.00146 -0.00268 0.00327 0.00276 0.00640 66 4XY -0.00477 0.00902 -0.00117 -0.00632 -0.00327 67 4XZ -0.00072 0.00063 0.00111 0.00042 0.00698 68 4YZ -0.00109 0.00218 -0.00150 0.00045 0.00678 69 9 O 1S 0.00368 -0.00202 0.02026 -0.02801 0.00807 70 2S -0.00672 0.00296 -0.04946 0.06705 -0.01881 71 2PX -0.03469 0.07269 -0.09684 0.17468 -0.03595 72 2PY 0.05992 -0.13210 0.18914 -0.22065 0.06967 73 2PZ -0.01056 0.01808 -0.03499 0.06341 -0.01039 74 3S 0.01957 -0.05250 -0.03485 0.03408 -0.01700 75 3PX -0.01125 0.02665 -0.05638 0.07985 -0.00578 76 3PY 0.03577 -0.07755 0.11133 -0.13357 0.03808 77 3PZ -0.00085 -0.00023 -0.00520 0.02264 -0.02127 78 4XX -0.00074 0.00110 0.00914 -0.00067 -0.00076 79 4YY -0.00707 0.01324 -0.01503 0.01036 -0.00495 80 4ZZ 0.00146 -0.00268 0.00327 -0.00276 0.00639 81 4XY 0.00477 -0.00902 0.00117 -0.00632 0.00327 82 4XZ -0.00072 0.00063 0.00111 -0.00043 0.00698 83 4YZ 0.00109 -0.00218 0.00149 0.00046 -0.00678 84 10 C 1S -0.00021 0.00045 -0.00019 0.00002 0.00044 85 2S 0.00037 -0.00093 -0.00090 0.00104 0.00038 86 2PX 0.00255 -0.01070 0.00184 0.01260 -0.00407 87 2PY -0.00074 0.00231 -0.00183 -0.00063 -0.00065 88 2PZ -0.00129 0.00344 0.00043 -0.00512 -0.00103 89 3S 0.00094 0.00128 -0.00189 0.00092 -0.00742 90 3PX 0.00300 -0.01040 0.00524 0.00692 -0.00286 91 3PY -0.00022 0.00173 -0.00230 -0.00236 -0.00161 92 3PZ -0.00183 0.00464 -0.00312 -0.00256 0.00213 93 4XX -0.00009 0.00005 -0.00001 -0.00017 0.00037 94 4YY 0.00002 -0.00008 -0.00020 0.00003 0.00024 95 4ZZ -0.00012 0.00036 -0.00074 0.00072 -0.00003 96 4XY -0.00007 0.00038 -0.00013 0.00085 0.00004 97 4XZ 0.00017 -0.00037 0.00031 -0.00048 0.00002 98 4YZ 0.00003 -0.00012 -0.00002 -0.00028 -0.00005 99 11 C 1S -0.00021 0.00045 -0.00019 -0.00002 0.00044 100 2S 0.00037 -0.00093 -0.00090 -0.00104 0.00038 101 2PX 0.00255 -0.01070 0.00184 -0.01260 -0.00407 102 2PY 0.00074 -0.00231 0.00183 -0.00062 0.00065 103 2PZ -0.00129 0.00344 0.00043 0.00512 -0.00103 104 3S 0.00094 0.00127 -0.00187 -0.00092 -0.00741 105 3PX 0.00299 -0.01039 0.00524 -0.00691 -0.00285 106 3PY 0.00022 -0.00173 0.00229 -0.00236 0.00161 107 3PZ -0.00183 0.00464 -0.00312 0.00256 0.00213 108 4XX -0.00009 0.00005 -0.00001 0.00017 0.00037 109 4YY 0.00002 -0.00008 -0.00020 -0.00003 0.00024 110 4ZZ -0.00012 0.00036 -0.00074 -0.00072 -0.00003 111 4XY 0.00007 -0.00038 0.00013 0.00085 -0.00004 112 4XZ 0.00017 -0.00037 0.00031 0.00048 0.00002 113 4YZ -0.00003 0.00012 0.00002 -0.00028 0.00005 114 12 C 1S 0.00027 -0.00037 0.00136 0.00231 -0.00019 115 2S 0.00024 -0.00033 -0.00247 -0.00449 0.00111 116 2PX -0.00298 0.00787 -0.01144 -0.02130 -0.00274 117 2PY -0.00030 0.00138 -0.00154 -0.00325 -0.00073 118 2PZ 0.00114 -0.00187 0.00334 0.00769 0.00114 119 3S -0.00367 0.00581 -0.01152 -0.01389 0.00543 120 3PX -0.00193 0.00376 -0.00373 -0.01391 -0.00371 121 3PY -0.00126 0.00123 -0.00221 0.00029 0.00570 122 3PZ 0.00180 -0.00620 0.01194 0.01120 0.00117 123 4XX 0.00012 -0.00003 0.00057 0.00046 -0.00027 124 4YY 0.00016 -0.00029 -0.00007 -0.00011 0.00020 125 4ZZ 0.00000 0.00021 -0.00019 0.00036 0.00013 126 4XY -0.00009 0.00008 -0.00001 -0.00032 -0.00026 127 4XZ 0.00028 -0.00103 0.00039 -0.00031 0.00035 128 4YZ 0.00002 -0.00011 0.00014 0.00006 0.00013 129 13 C 1S -0.00054 0.00145 -0.00150 -0.00098 -0.00051 130 2S 0.00085 -0.00315 0.00258 0.00132 0.00143 131 2PX 0.00145 -0.00494 0.00379 0.00600 0.00241 132 2PY -0.00079 0.00162 -0.00212 -0.00249 -0.00040 133 2PZ 0.00008 -0.00042 -0.00053 -0.00263 -0.00198 134 3S 0.00408 -0.01163 0.01697 0.00749 0.00016 135 3PX 0.00122 -0.00216 0.00153 0.00583 0.00061 136 3PY -0.00091 0.00357 -0.00550 -0.00294 -0.00067 137 3PZ 0.00031 -0.00057 0.00191 -0.00001 -0.00484 138 4XX -0.00031 0.00073 -0.00097 -0.00137 -0.00043 139 4YY 0.00000 -0.00023 0.00021 0.00013 0.00010 140 4ZZ 0.00011 -0.00036 0.00065 0.00087 0.00016 141 4XY 0.00001 -0.00001 0.00000 -0.00032 -0.00004 142 4XZ 0.00012 -0.00023 0.00023 0.00014 0.00011 143 4YZ 0.00000 0.00009 -0.00020 0.00001 0.00009 144 14 C 1S -0.00054 0.00146 -0.00150 0.00098 -0.00051 145 2S 0.00085 -0.00316 0.00258 -0.00132 0.00143 146 2PX 0.00145 -0.00494 0.00379 -0.00601 0.00241 147 2PY 0.00079 -0.00162 0.00213 -0.00249 0.00040 148 2PZ 0.00008 -0.00043 -0.00052 0.00262 -0.00198 149 3S 0.00408 -0.01164 0.01698 -0.00750 0.00015 150 3PX 0.00122 -0.00217 0.00154 -0.00584 0.00061 151 3PY 0.00091 -0.00357 0.00551 -0.00294 0.00067 152 3PZ 0.00032 -0.00058 0.00192 0.00001 -0.00484 153 4XX -0.00031 0.00073 -0.00097 0.00137 -0.00043 154 4YY 0.00000 -0.00023 0.00021 -0.00013 0.00010 155 4ZZ 0.00011 -0.00036 0.00065 -0.00087 0.00016 156 4XY -0.00001 0.00000 0.00000 -0.00032 0.00004 157 4XZ 0.00012 -0.00023 0.00023 -0.00014 0.00011 158 4YZ 0.00000 -0.00009 0.00020 0.00001 -0.00009 159 15 C 1S 0.00027 -0.00037 0.00136 -0.00231 -0.00019 160 2S 0.00024 -0.00033 -0.00248 0.00450 0.00111 161 2PX -0.00298 0.00788 -0.01145 0.02131 -0.00274 162 2PY 0.00030 -0.00138 0.00154 -0.00325 0.00074 163 2PZ 0.00114 -0.00187 0.00334 -0.00769 0.00114 164 3S -0.00368 0.00581 -0.01153 0.01392 0.00544 165 3PX -0.00193 0.00376 -0.00373 0.01391 -0.00371 166 3PY 0.00126 -0.00123 0.00220 0.00029 -0.00571 167 3PZ 0.00180 -0.00621 0.01196 -0.01121 0.00117 168 4XX 0.00012 -0.00003 0.00057 -0.00046 -0.00027 169 4YY 0.00016 -0.00029 -0.00007 0.00011 0.00020 170 4ZZ 0.00000 0.00021 -0.00019 -0.00036 0.00013 171 4XY 0.00009 -0.00009 0.00001 -0.00032 0.00026 172 4XZ 0.00028 -0.00103 0.00039 0.00031 0.00035 173 4YZ -0.00002 0.00011 -0.00014 0.00006 -0.00013 174 16 H 1S -0.00011 -0.00047 -0.00046 0.00124 -0.00164 175 2S 0.00008 -0.00106 0.00132 0.00019 0.00139 176 17 H 1S -0.00011 -0.00046 -0.00046 -0.00124 -0.00164 177 2S 0.00007 -0.00106 0.00131 -0.00019 0.00140 178 18 H 1S 0.00010 -0.00066 -0.00114 -0.00163 0.00107 179 2S 0.00086 -0.00313 0.00343 0.00630 0.00331 180 19 H 1S 0.00065 -0.00191 0.00270 0.00507 0.00138 181 2S 0.00001 0.00066 0.00041 0.00585 -0.00251 182 20 H 1S 0.00065 -0.00191 0.00270 -0.00507 0.00138 183 2S 0.00001 0.00067 0.00041 -0.00584 -0.00251 184 21 H 1S 0.00010 -0.00066 -0.00114 0.00164 0.00106 185 2S 0.00086 -0.00313 0.00343 -0.00631 0.00331 186 22 H 1S -0.00085 0.00271 -0.00323 0.00622 -0.00156 187 2S -0.00217 0.00712 -0.00980 0.00906 -0.00118 188 23 H 1S -0.00085 0.00271 -0.00322 -0.00622 -0.00156 189 2S -0.00217 0.00711 -0.00980 -0.00906 -0.00118 6 7 8 9 10 6 3S 0.23162 7 3PX 0.03445 0.05548 8 3PY 0.00001 -0.00001 0.02776 9 3PZ -0.00043 -0.00132 -0.00001 0.06558 10 4XX 0.00000 -0.00077 0.00000 -0.00237 0.00243 11 4YY -0.01252 -0.00632 0.00000 -0.00359 -0.00114 12 4ZZ 0.00474 0.00611 0.00000 0.00601 -0.00063 13 4XY 0.00000 0.00000 -0.00411 0.00000 0.00000 14 4XZ -0.00242 -0.00338 0.00000 0.00255 -0.00114 15 4YZ 0.00000 0.00000 -0.00225 0.00000 0.00000 16 2 C 1S 0.01015 -0.01056 0.00295 -0.00561 -0.00080 17 2S -0.01294 0.01965 -0.00741 0.00942 0.00210 18 2PX -0.04934 -0.00270 -0.03170 0.01389 0.00733 19 2PY 0.04941 -0.01598 -0.00308 -0.00429 0.00190 20 2PZ -0.00081 0.03442 -0.02777 -0.00634 0.00471 21 3S 0.00519 0.02793 0.00490 0.00687 -0.00284 22 3PX -0.02302 -0.00698 -0.01052 0.01224 0.00316 23 3PY 0.02300 0.00174 0.00031 -0.00258 -0.00097 24 3PZ 0.01582 0.01560 -0.00461 -0.00742 0.00061 25 4XX 0.00059 -0.00036 -0.00022 -0.00345 -0.00048 26 4YY -0.00173 0.00157 0.00093 0.00071 -0.00031 27 4ZZ 0.00098 -0.00328 -0.00015 0.00177 0.00078 28 4XY -0.00263 0.00344 -0.00335 0.00021 -0.00045 29 4XZ -0.00112 -0.00084 -0.00257 0.00039 0.00076 30 4YZ -0.00502 0.00130 -0.00314 0.00124 0.00012 31 3 C 1S 0.01015 -0.01056 -0.00294 -0.00561 -0.00080 32 2S -0.01295 0.01965 0.00739 0.00943 0.00210 33 2PX -0.04935 -0.00270 0.03168 0.01390 0.00733 34 2PY -0.04942 0.01598 -0.00311 0.00430 -0.00190 35 2PZ -0.00081 0.03443 0.02777 -0.00634 0.00471 36 3S 0.00518 0.02793 -0.00491 0.00687 -0.00284 37 3PX -0.02302 -0.00700 0.01051 0.01225 0.00315 38 3PY -0.02301 -0.00175 0.00030 0.00258 0.00097 39 3PZ 0.01583 0.01561 0.00461 -0.00743 0.00061 40 4XX 0.00059 -0.00036 0.00022 -0.00345 -0.00048 41 4YY -0.00173 0.00157 -0.00093 0.00071 -0.00031 42 4ZZ 0.00098 -0.00328 0.00015 0.00177 0.00078 43 4XY 0.00263 -0.00344 -0.00335 -0.00021 0.00045 44 4XZ -0.00112 -0.00084 0.00257 0.00039 0.00076 45 4YZ 0.00502 -0.00130 -0.00314 -0.00124 -0.00013 46 4 H 1S 0.10523 0.03670 -0.00001 0.08871 -0.01010 47 2S 0.03141 0.02453 -0.00001 0.06329 -0.01138 48 5 H 1S 0.02692 -0.01896 0.01606 0.00207 0.00020 49 2S 0.02466 -0.02621 0.01286 0.00066 0.00292 50 6 H 1S 0.02693 -0.01896 -0.01606 0.00206 0.00020 51 2S 0.02467 -0.02621 -0.01286 0.00065 0.00292 52 7 H 1S 0.11410 0.06670 0.00000 -0.04677 0.01189 53 2S 0.03153 0.03661 0.00000 -0.02962 0.01582 54 8 O 1S 0.02965 -0.00241 0.00259 -0.00277 0.00099 55 2S -0.07504 0.00617 -0.00242 0.00519 -0.00186 56 2PX 0.04354 -0.01033 -0.07789 -0.04616 -0.02082 57 2PY 0.09850 -0.06247 -0.01594 -0.02577 0.00948 58 2PZ 0.00495 -0.04482 -0.01986 0.04517 0.01054 59 3S -0.13433 0.01246 0.00763 0.01191 -0.00485 60 3PX 0.01206 -0.00013 -0.04101 -0.02741 -0.01459 61 3PY 0.05908 -0.03570 -0.00585 -0.01362 0.00612 62 3PZ -0.00682 -0.02735 -0.00589 0.02748 0.00907 63 4XX 0.00253 0.00327 -0.00023 0.00008 0.00018 64 4YY 0.00995 -0.00460 -0.00088 -0.00199 0.00064 65 4ZZ -0.00061 0.00084 0.00006 0.00090 -0.00056 66 4XY 0.00667 0.00074 -0.00320 -0.00251 -0.00093 67 4XZ -0.00039 0.00116 0.00090 0.00266 -0.00004 68 4YZ 0.00167 -0.00140 -0.00068 0.00418 -0.00001 69 9 O 1S 0.02965 -0.00241 -0.00259 -0.00277 0.00099 70 2S -0.07504 0.00618 0.00242 0.00519 -0.00186 71 2PX 0.04357 -0.01033 0.07792 -0.04617 -0.02081 72 2PY -0.09852 0.06251 -0.01597 0.02576 -0.00948 73 2PZ 0.00490 -0.04483 0.01984 0.04520 0.01054 74 3S -0.13434 0.01247 -0.00764 0.01191 -0.00485 75 3PX 0.01209 -0.00013 0.04104 -0.02742 -0.01459 76 3PY -0.05909 0.03573 -0.00587 0.01362 -0.00613 77 3PZ -0.00686 -0.02735 0.00588 0.02751 0.00906 78 4XX 0.00253 0.00327 0.00023 0.00008 0.00018 79 4YY 0.00996 -0.00460 0.00088 -0.00199 0.00064 80 4ZZ -0.00061 0.00084 -0.00006 0.00090 -0.00056 81 4XY -0.00667 -0.00074 -0.00320 0.00251 0.00093 82 4XZ -0.00039 0.00116 -0.00090 0.00266 -0.00004 83 4YZ -0.00166 0.00140 -0.00068 -0.00418 0.00001 84 10 C 1S 0.00163 -0.00074 -0.00013 0.00020 -0.00009 85 2S -0.00175 0.00010 0.00005 -0.00051 -0.00044 86 2PX -0.00665 -0.02493 0.01586 -0.00434 0.00044 87 2PY 0.00142 0.00075 -0.00148 -0.00234 -0.00025 88 2PZ 0.00526 0.00663 -0.00356 -0.00296 -0.00041 89 3S 0.00125 -0.00036 0.00331 0.00191 0.00161 90 3PX -0.00937 -0.01783 0.00997 0.00053 0.00123 91 3PY 0.00196 0.00140 -0.00365 -0.00216 -0.00035 92 3PZ 0.00541 0.00728 -0.00532 -0.00404 -0.00157 93 4XX 0.00004 -0.00007 -0.00030 0.00023 0.00007 94 4YY -0.00007 0.00005 -0.00019 -0.00008 -0.00006 95 4ZZ 0.00060 -0.00013 0.00076 -0.00071 -0.00019 96 4XY 0.00040 0.00075 0.00114 -0.00007 -0.00006 97 4XZ -0.00059 -0.00011 -0.00051 0.00021 0.00005 98 4YZ -0.00008 -0.00037 -0.00010 -0.00013 -0.00002 99 11 C 1S 0.00163 -0.00074 0.00013 0.00020 -0.00009 100 2S -0.00176 0.00010 -0.00005 -0.00051 -0.00044 101 2PX -0.00664 -0.02491 -0.01585 -0.00434 0.00044 102 2PY -0.00142 -0.00074 -0.00147 0.00234 0.00025 103 2PZ 0.00526 0.00663 0.00356 -0.00295 -0.00041 104 3S 0.00125 -0.00034 -0.00331 0.00190 0.00161 105 3PX -0.00937 -0.01783 -0.00997 0.00053 0.00123 106 3PY -0.00195 -0.00138 -0.00365 0.00216 0.00034 107 3PZ 0.00540 0.00727 0.00532 -0.00403 -0.00156 108 4XX 0.00004 -0.00007 0.00030 0.00023 0.00007 109 4YY -0.00007 0.00005 0.00019 -0.00008 -0.00006 110 4ZZ 0.00060 -0.00013 -0.00076 -0.00071 -0.00019 111 4XY -0.00040 -0.00075 0.00114 0.00007 0.00006 112 4XZ -0.00059 -0.00011 0.00051 0.00021 0.00005 113 4YZ 0.00008 0.00037 -0.00010 0.00013 0.00002 114 12 C 1S -0.00011 0.00091 0.00176 0.00031 0.00038 115 2S -0.00143 -0.00221 -0.00297 -0.00114 -0.00037 116 2PX 0.01459 -0.00299 -0.02400 -0.01039 -0.00278 117 2PY 0.00083 -0.00133 -0.00633 -0.00087 -0.00051 118 2PZ -0.00542 0.00394 0.01163 0.00566 0.00110 119 3S 0.00442 -0.00017 -0.00330 -0.00743 -0.00272 120 3PX 0.00691 -0.00163 -0.01830 -0.00653 -0.00166 121 3PY 0.00086 0.00249 -0.00132 -0.00362 -0.00214 122 3PZ -0.00892 0.00282 0.01092 0.00588 0.00123 123 4XX 0.00036 0.00001 -0.00026 0.00012 0.00011 124 4YY -0.00018 -0.00014 0.00009 0.00009 0.00000 125 4ZZ 0.00015 0.00032 0.00034 0.00010 -0.00001 126 4XY 0.00023 -0.00005 -0.00020 -0.00030 -0.00007 127 4XZ -0.00132 -0.00112 -0.00033 0.00018 0.00008 128 4YZ -0.00028 0.00004 0.00009 0.00027 0.00004 129 13 C 1S 0.00214 0.00085 -0.00014 -0.00081 -0.00030 130 2S -0.00368 -0.00243 0.00061 0.00134 0.00069 131 2PX -0.00725 -0.00253 0.00592 0.00148 0.00092 132 2PY 0.00447 -0.00088 -0.00186 -0.00003 0.00011 133 2PZ -0.00090 -0.00502 -0.00317 0.00104 0.00026 134 3S -0.01288 -0.00459 -0.00563 0.00580 0.00219 135 3PX -0.00264 -0.00041 0.00171 -0.00013 -0.00009 136 3PY 0.00542 0.00044 -0.00377 -0.00114 -0.00032 137 3PZ -0.00071 -0.00325 -0.00149 0.00192 0.00111 138 4XX 0.00106 -0.00011 -0.00128 -0.00064 -0.00020 139 4YY -0.00024 -0.00020 0.00032 0.00019 0.00009 140 4ZZ -0.00076 0.00032 0.00110 0.00051 0.00017 141 4XY -0.00002 0.00003 -0.00037 0.00001 0.00000 142 4XZ -0.00033 -0.00014 0.00001 0.00010 0.00003 143 4YZ 0.00014 -0.00003 0.00000 -0.00010 -0.00004 144 14 C 1S 0.00214 0.00085 0.00014 -0.00081 -0.00030 145 2S -0.00369 -0.00243 -0.00061 0.00134 0.00069 146 2PX -0.00726 -0.00253 -0.00593 0.00149 0.00092 147 2PY -0.00447 0.00088 -0.00186 0.00003 -0.00011 148 2PZ -0.00090 -0.00503 0.00317 0.00104 0.00026 149 3S -0.01289 -0.00460 0.00562 0.00582 0.00220 150 3PX -0.00265 -0.00042 -0.00172 -0.00012 -0.00008 151 3PY -0.00542 -0.00044 -0.00378 0.00114 0.00032 152 3PZ -0.00071 -0.00326 0.00148 0.00193 0.00111 153 4XX 0.00106 -0.00011 0.00128 -0.00064 -0.00020 154 4YY -0.00024 -0.00020 -0.00032 0.00019 0.00009 155 4ZZ -0.00076 0.00032 -0.00110 0.00051 0.00017 156 4XY 0.00002 -0.00003 -0.00037 -0.00001 0.00000 157 4XZ -0.00033 -0.00014 -0.00001 0.00010 0.00003 158 4YZ -0.00014 0.00003 0.00000 0.00010 0.00004 159 15 C 1S -0.00011 0.00091 -0.00177 0.00032 0.00038 160 2S -0.00143 -0.00222 0.00297 -0.00114 -0.00037 161 2PX 0.01460 -0.00300 0.02401 -0.01039 -0.00278 162 2PY -0.00083 0.00133 -0.00634 0.00088 0.00051 163 2PZ -0.00542 0.00394 -0.01164 0.00566 0.00110 164 3S 0.00443 -0.00017 0.00332 -0.00745 -0.00273 165 3PX 0.00691 -0.00164 0.01830 -0.00652 -0.00165 166 3PY -0.00086 -0.00250 -0.00133 0.00363 0.00215 167 3PZ -0.00892 0.00283 -0.01092 0.00589 0.00123 168 4XX 0.00036 0.00001 0.00026 0.00012 0.00011 169 4YY -0.00018 -0.00014 -0.00009 0.00009 0.00000 170 4ZZ 0.00015 0.00032 -0.00034 0.00010 -0.00001 171 4XY -0.00023 0.00005 -0.00020 0.00030 0.00007 172 4XZ -0.00132 -0.00112 0.00033 0.00019 0.00008 173 4YZ 0.00028 -0.00004 0.00009 -0.00027 -0.00004 174 16 H 1S 0.00059 -0.00268 0.00270 -0.00340 -0.00036 175 2S -0.00065 -0.00264 0.00379 -0.00048 -0.00001 176 17 H 1S 0.00059 -0.00267 -0.00269 -0.00340 -0.00036 177 2S -0.00064 -0.00264 -0.00379 -0.00048 -0.00001 178 18 H 1S -0.00023 -0.00044 0.00108 -0.00048 -0.00008 179 2S -0.00302 0.00209 0.00435 0.00069 -0.00033 180 19 H 1S -0.00318 0.00186 0.00537 0.00104 0.00052 181 2S -0.00051 0.00212 0.00795 0.00150 0.00096 182 20 H 1S -0.00317 0.00186 -0.00537 0.00104 0.00052 183 2S -0.00050 0.00212 -0.00795 0.00150 0.00096 184 21 H 1S -0.00023 -0.00044 -0.00108 -0.00048 -0.00008 185 2S -0.00303 0.00209 -0.00436 0.00069 -0.00033 186 22 H 1S 0.00387 0.00003 0.00695 -0.00187 -0.00081 187 2S 0.00946 0.00266 0.01008 -0.00586 -0.00244 188 23 H 1S 0.00386 0.00003 -0.00695 -0.00187 -0.00081 189 2S 0.00946 0.00266 -0.01007 -0.00586 -0.00244 11 12 13 14 15 11 4YY 0.00355 12 4ZZ -0.00161 0.00259 13 4XY 0.00000 0.00000 0.00351 14 4XZ 0.00048 0.00084 0.00000 0.00234 15 4YZ 0.00000 0.00000 0.00055 0.00000 0.00183 16 2 C 1S 0.00216 -0.00172 0.00068 -0.00080 0.00033 17 2S -0.00472 0.00371 -0.00166 0.00197 -0.00055 18 2PX -0.00926 0.00744 -0.00086 0.00587 -0.00624 19 2PY -0.00494 0.00112 0.00201 -0.00055 0.00077 20 2PZ -0.00647 0.00216 -0.00227 0.00268 0.00038 21 3S -0.00306 0.00512 -0.00068 0.00163 -0.00114 22 3PX -0.00456 0.00388 0.00386 0.00125 -0.00306 23 3PY -0.00140 0.00127 0.00347 0.00087 0.00150 24 3PZ -0.00241 0.00065 0.00208 0.00070 0.00113 25 4XX 0.00034 0.00021 -0.00026 0.00104 -0.00104 26 4YY 0.00017 0.00013 0.00068 -0.00015 0.00032 27 4ZZ -0.00013 -0.00067 -0.00053 -0.00079 0.00065 28 4XY 0.00018 0.00033 0.00051 0.00003 -0.00033 29 4XZ -0.00039 -0.00018 -0.00063 0.00020 -0.00006 30 4YZ -0.00003 0.00020 0.00023 -0.00020 0.00012 31 3 C 1S 0.00216 -0.00173 -0.00068 -0.00080 -0.00033 32 2S -0.00472 0.00371 0.00166 0.00197 0.00055 33 2PX -0.00926 0.00745 0.00086 0.00588 0.00623 34 2PY 0.00494 -0.00112 0.00200 0.00055 0.00077 35 2PZ -0.00647 0.00216 0.00227 0.00267 -0.00038 36 3S -0.00306 0.00512 0.00068 0.00163 0.00114 37 3PX -0.00456 0.00388 -0.00386 0.00125 0.00306 38 3PY 0.00140 -0.00126 0.00347 -0.00086 0.00150 39 3PZ -0.00241 0.00065 -0.00208 0.00070 -0.00113 40 4XX 0.00034 0.00021 0.00026 0.00104 0.00104 41 4YY 0.00018 0.00013 -0.00068 -0.00015 -0.00033 42 4ZZ -0.00013 -0.00068 0.00053 -0.00079 -0.00065 43 4XY -0.00018 -0.00033 0.00051 -0.00003 -0.00033 44 4XZ -0.00039 -0.00018 0.00063 0.00020 0.00006 45 4YZ 0.00003 -0.00020 0.00022 0.00020 0.00012 46 4 H 1S -0.01175 0.01846 0.00000 0.00996 0.00000 47 2S -0.00629 0.01678 0.00000 0.01243 0.00000 48 5 H 1S -0.00001 -0.00167 -0.00039 -0.00196 0.00185 49 2S -0.00055 -0.00353 -0.00063 -0.00320 0.00224 50 6 H 1S -0.00001 -0.00168 0.00039 -0.00196 -0.00185 51 2S -0.00055 -0.00353 0.00063 -0.00319 -0.00224 52 7 H 1S -0.01320 -0.00199 0.00000 -0.01732 0.00000 53 2S -0.01024 -0.00601 0.00000 -0.01983 0.00000 54 8 O 1S -0.00619 0.00363 -0.00596 -0.00064 -0.00162 55 2S 0.01488 -0.00781 0.01406 0.00193 0.00410 56 2PX 0.02162 -0.00449 0.00415 0.00781 0.01290 57 2PY -0.00440 -0.00732 0.02790 0.00849 0.00889 58 2PZ 0.00456 -0.01652 0.01234 -0.01794 -0.02081 59 3S 0.02278 -0.01117 0.01300 -0.00158 0.00068 60 3PX 0.01356 -0.00073 -0.00048 0.00694 0.00861 61 3PY -0.00340 -0.00408 0.01782 0.00507 0.00512 62 3PZ 0.00147 -0.01072 0.00718 -0.01303 -0.01492 63 4XX -0.00055 0.00023 -0.00004 -0.00057 -0.00022 64 4YY -0.00033 -0.00056 0.00123 0.00071 0.00036 65 4ZZ -0.00034 0.00092 -0.00065 0.00050 0.00038 66 4XY 0.00082 -0.00020 0.00007 0.00009 0.00046 67 4XZ -0.00034 0.00049 0.00026 0.00035 -0.00001 68 4YZ 0.00022 -0.00038 0.00008 -0.00059 -0.00096 69 9 O 1S -0.00619 0.00363 0.00596 -0.00064 0.00161 70 2S 0.01488 -0.00781 -0.01405 0.00192 -0.00409 71 2PX 0.02162 -0.00449 -0.00415 0.00781 -0.01289 72 2PY 0.00438 0.00733 0.02790 -0.00848 0.00888 73 2PZ 0.00455 -0.01651 -0.01233 -0.01794 0.02081 74 3S 0.02277 -0.01117 -0.01300 -0.00159 -0.00067 75 3PX 0.01356 -0.00074 0.00048 0.00693 -0.00860 76 3PY 0.00339 0.00409 0.01782 -0.00506 0.00511 77 3PZ 0.00147 -0.01071 -0.00718 -0.01303 0.01492 78 4XX -0.00055 0.00023 0.00004 -0.00057 0.00022 79 4YY -0.00033 -0.00056 -0.00123 0.00071 -0.00036 80 4ZZ -0.00034 0.00092 0.00065 0.00050 -0.00038 81 4XY -0.00082 0.00020 0.00007 -0.00009 0.00046 82 4XZ -0.00034 0.00049 -0.00026 0.00035 0.00001 83 4YZ -0.00022 0.00038 0.00008 0.00059 -0.00096 84 10 C 1S 0.00010 -0.00004 0.00002 0.00017 -0.00001 85 2S 0.00015 0.00045 0.00011 0.00039 -0.00058 86 2PX 0.00024 0.00039 0.00120 -0.00042 -0.00207 87 2PY 0.00000 -0.00004 -0.00009 0.00028 -0.00004 88 2PZ -0.00017 -0.00036 -0.00047 0.00030 0.00072 89 3S -0.00058 -0.00114 -0.00034 -0.00144 0.00193 90 3PX -0.00008 -0.00005 0.00088 -0.00114 -0.00131 91 3PY 0.00009 0.00003 0.00002 0.00035 -0.00034 92 3PZ 0.00036 0.00055 -0.00038 0.00147 -0.00071 93 4XX -0.00007 0.00000 -0.00005 0.00000 0.00005 94 4YY 0.00001 0.00006 -0.00001 0.00009 -0.00002 95 4ZZ 0.00006 0.00007 0.00007 0.00016 -0.00013 96 4XY 0.00001 -0.00001 0.00009 0.00003 -0.00014 97 4XZ -0.00003 0.00000 -0.00002 -0.00003 0.00003 98 4YZ 0.00001 0.00002 -0.00002 0.00001 0.00003 99 11 C 1S 0.00010 -0.00004 -0.00002 0.00017 0.00001 100 2S 0.00015 0.00045 -0.00011 0.00039 0.00058 101 2PX 0.00024 0.00040 -0.00120 -0.00042 0.00206 102 2PY 0.00000 0.00004 -0.00009 -0.00028 -0.00005 103 2PZ -0.00017 -0.00036 0.00047 0.00030 -0.00072 104 3S -0.00058 -0.00114 0.00034 -0.00143 -0.00193 105 3PX -0.00008 -0.00005 -0.00088 -0.00114 0.00131 106 3PY -0.00009 -0.00003 0.00002 -0.00035 -0.00034 107 3PZ 0.00036 0.00055 0.00038 0.00146 0.00071 108 4XX -0.00007 0.00000 0.00005 0.00000 -0.00005 109 4YY 0.00001 0.00006 0.00001 0.00009 0.00002 110 4ZZ 0.00006 0.00007 -0.00007 0.00016 0.00013 111 4XY -0.00001 0.00001 0.00009 -0.00003 -0.00014 112 4XZ -0.00003 0.00000 0.00002 -0.00003 -0.00003 113 4YZ -0.00001 -0.00002 -0.00002 -0.00001 0.00003 114 12 C 1S -0.00008 -0.00012 0.00018 -0.00032 -0.00046 115 2S 0.00011 0.00031 -0.00052 0.00043 0.00087 116 2PX 0.00155 0.00053 -0.00176 0.00163 0.00279 117 2PY 0.00022 0.00017 -0.00062 0.00015 0.00053 118 2PZ -0.00039 -0.00010 0.00084 -0.00077 -0.00119 119 3S 0.00080 0.00178 0.00033 0.00332 0.00359 120 3PX 0.00111 0.00019 -0.00147 0.00067 0.00203 121 3PY 0.00082 0.00126 -0.00048 0.00187 0.00136 122 3PZ -0.00030 -0.00036 0.00065 -0.00154 -0.00160 123 4XX -0.00008 -0.00006 -0.00003 -0.00013 -0.00013 124 4YY 0.00002 0.00000 -0.00001 0.00001 0.00004 125 4ZZ 0.00000 -0.00003 0.00002 -0.00001 -0.00006 126 4XY 0.00007 -0.00001 0.00002 0.00000 0.00000 127 4XZ -0.00004 0.00008 -0.00005 0.00002 0.00017 128 4YZ -0.00001 0.00002 -0.00001 -0.00003 0.00001 129 13 C 1S 0.00022 -0.00011 0.00013 0.00006 -0.00009 130 2S -0.00059 0.00020 0.00007 -0.00001 0.00026 131 2PX -0.00082 0.00015 0.00021 -0.00004 -0.00002 132 2PY -0.00006 -0.00007 -0.00007 0.00004 0.00008 133 2PZ -0.00003 -0.00029 -0.00022 -0.00048 -0.00009 134 3S -0.00107 -0.00025 -0.00194 -0.00197 -0.00025 135 3PX 0.00010 -0.00010 -0.00061 -0.00010 -0.00042 136 3PY 0.00016 -0.00011 -0.00048 0.00035 0.00011 137 3PZ -0.00035 -0.00077 0.00010 -0.00125 -0.00107 138 4XX 0.00015 -0.00003 -0.00004 0.00006 0.00010 139 4YY -0.00006 0.00001 0.00004 -0.00001 -0.00003 140 4ZZ -0.00011 -0.00001 0.00009 -0.00008 -0.00009 141 4XY 0.00001 -0.00001 -0.00002 -0.00001 0.00000 142 4XZ -0.00003 0.00002 -0.00003 -0.00001 0.00001 143 4YZ 0.00000 0.00002 -0.00001 0.00004 0.00003 144 14 C 1S 0.00022 -0.00011 -0.00013 0.00006 0.00009 145 2S -0.00059 0.00020 -0.00007 -0.00001 -0.00026 146 2PX -0.00082 0.00015 -0.00021 -0.00004 0.00002 147 2PY 0.00006 0.00007 -0.00007 -0.00004 0.00008 148 2PZ -0.00003 -0.00029 0.00022 -0.00048 0.00009 149 3S -0.00107 -0.00025 0.00194 -0.00198 0.00025 150 3PX 0.00010 -0.00010 0.00061 -0.00010 0.00042 151 3PY -0.00016 0.00011 -0.00048 -0.00035 0.00011 152 3PZ -0.00035 -0.00077 -0.00010 -0.00125 0.00107 153 4XX 0.00015 -0.00003 0.00004 0.00006 -0.00010 154 4YY -0.00006 0.00001 -0.00004 -0.00001 0.00003 155 4ZZ -0.00011 -0.00001 -0.00009 -0.00008 0.00009 156 4XY -0.00001 0.00001 -0.00002 0.00001 0.00000 157 4XZ -0.00003 0.00002 0.00003 -0.00001 -0.00001 158 4YZ 0.00000 -0.00002 -0.00001 -0.00004 0.00003 159 15 C 1S -0.00008 -0.00012 -0.00018 -0.00032 0.00046 160 2S 0.00011 0.00031 0.00052 0.00043 -0.00087 161 2PX 0.00156 0.00053 0.00176 0.00163 -0.00279 162 2PY -0.00022 -0.00017 -0.00063 -0.00015 0.00053 163 2PZ -0.00039 -0.00010 -0.00084 -0.00077 0.00119 164 3S 0.00080 0.00178 -0.00033 0.00332 -0.00359 165 3PX 0.00111 0.00018 0.00147 0.00067 -0.00202 166 3PY -0.00083 -0.00126 -0.00048 -0.00188 0.00136 167 3PZ -0.00030 -0.00036 -0.00065 -0.00154 0.00160 168 4XX -0.00008 -0.00006 0.00003 -0.00013 0.00013 169 4YY 0.00002 0.00000 0.00001 0.00001 -0.00004 170 4ZZ 0.00000 -0.00003 -0.00002 -0.00001 0.00006 171 4XY -0.00007 0.00001 0.00002 0.00000 0.00000 172 4XZ -0.00004 0.00008 0.00005 0.00002 -0.00018 173 4YZ 0.00001 -0.00002 -0.00001 0.00003 0.00001 174 16 H 1S 0.00005 0.00009 0.00016 0.00029 -0.00048 175 2S -0.00008 -0.00007 0.00016 -0.00016 0.00036 176 17 H 1S 0.00005 0.00009 -0.00016 0.00029 0.00048 177 2S -0.00007 -0.00007 -0.00016 -0.00015 -0.00036 178 18 H 1S 0.00007 0.00010 0.00008 0.00028 0.00034 179 2S 0.00029 0.00030 -0.00018 0.00021 -0.00030 180 19 H 1S -0.00043 0.00012 0.00038 -0.00003 -0.00022 181 2S -0.00048 -0.00048 0.00090 -0.00060 -0.00118 182 20 H 1S -0.00043 0.00012 -0.00038 -0.00003 0.00021 183 2S -0.00048 -0.00048 -0.00090 -0.00060 0.00118 184 21 H 1S 0.00007 0.00010 -0.00008 0.00028 -0.00034 185 2S 0.00029 0.00030 0.00018 0.00021 0.00030 186 22 H 1S 0.00063 -0.00004 0.00036 0.00022 -0.00038 187 2S 0.00159 0.00008 0.00069 0.00119 -0.00057 188 23 H 1S 0.00063 -0.00004 -0.00036 0.00022 0.00038 189 2S 0.00159 0.00008 -0.00069 0.00119 0.00057 16 17 18 19 20 16 2 C 1S 2.05261 17 2S -0.06334 0.33256 18 2PX 0.01176 -0.01998 0.35370 19 2PY 0.00634 -0.01500 -0.03631 0.42805 20 2PZ 0.01404 -0.02169 -0.01906 -0.02885 0.37250 21 3S -0.17198 0.27274 -0.08763 0.01082 -0.02656 22 3PX 0.02121 -0.04293 0.18175 -0.03495 -0.08694 23 3PY 0.00657 -0.00324 -0.04956 0.11868 0.01997 24 3PZ 0.00674 -0.02184 -0.07207 0.00934 0.15203 25 4XX -0.01239 -0.01159 0.01053 0.00768 0.01099 26 4YY -0.01714 -0.00125 -0.00616 -0.01253 -0.00529 27 4ZZ -0.01510 -0.00556 -0.00141 0.01278 -0.00455 28 4XY 0.00069 -0.00120 0.00172 0.00375 0.01206 29 4XZ -0.00382 0.00899 0.00965 0.01028 0.00675 30 4YZ 0.00389 -0.00798 0.01323 -0.00744 0.00864 31 3 C 1S 0.01933 -0.04074 0.01092 0.08150 -0.00944 32 2S -0.04074 0.07597 -0.02247 -0.16746 0.01921 33 2PX 0.01095 -0.02251 0.16288 -0.01399 -0.10688 34 2PY -0.08149 0.16743 0.01407 -0.32253 -0.03107 35 2PZ -0.00947 0.01927 -0.10691 0.03098 0.12976 36 3S 0.00367 0.02478 -0.04725 -0.13775 0.06409 37 3PX 0.00177 -0.00270 0.10789 -0.01348 -0.06750 38 3PY -0.00213 0.01918 0.01647 -0.09536 -0.01935 39 3PZ -0.00505 0.01676 -0.06607 0.03741 0.08655 40 4XX 0.00306 -0.00698 -0.00154 0.01249 0.00060 41 4YY -0.00652 0.01196 0.00051 -0.00768 0.00131 42 4ZZ 0.00376 -0.00871 0.00354 0.01074 -0.00492 43 4XY 0.00011 -0.00072 0.01305 -0.00507 -0.00442 44 4XZ 0.00126 -0.00299 -0.00133 0.00510 0.00098 45 4YZ 0.00093 -0.00175 -0.00411 -0.00040 0.01358 46 4 H 1S -0.00639 0.01539 0.02374 0.00702 0.01456 47 2S -0.00610 0.01492 0.04136 -0.00541 0.01431 48 5 H 1S -0.06711 0.13219 -0.07496 0.16957 -0.18397 49 2S -0.01672 0.03913 -0.03834 0.14224 -0.16122 50 6 H 1S 0.01686 -0.03778 0.01255 0.04264 -0.00217 51 2S 0.02110 -0.04291 0.02474 0.07154 0.00609 52 7 H 1S -0.00128 0.00253 0.00530 0.00494 0.00591 53 2S 0.00094 -0.00186 0.03562 -0.00678 -0.02526 54 8 O 1S -0.00167 0.00506 0.00607 -0.00188 0.00720 55 2S 0.00707 -0.01595 -0.01456 0.01746 -0.01527 56 2PX -0.00948 0.02372 -0.05406 -0.04110 0.03140 57 2PY 0.02371 -0.05641 -0.02197 0.05733 -0.01757 58 2PZ 0.00044 -0.00378 0.05072 -0.04293 -0.05479 59 3S -0.00449 -0.00279 -0.04409 -0.02610 -0.04177 60 3PX -0.00713 0.01772 -0.04782 -0.02586 0.03642 61 3PY 0.01439 -0.03754 -0.02404 0.04144 -0.00842 62 3PZ 0.00260 -0.00729 0.05536 -0.03221 -0.04928 63 4XX 0.00035 -0.00011 -0.00296 0.00359 0.00423 64 4YY 0.00145 -0.00240 -0.00041 0.00269 0.00111 65 4ZZ 0.00100 -0.00105 0.00402 0.00274 -0.00165 66 4XY 0.00095 -0.00216 -0.00302 0.00611 0.00029 67 4XZ -0.00014 0.00039 0.00122 -0.00119 0.00037 68 4YZ 0.00075 -0.00153 -0.00079 0.00423 0.00014 69 9 O 1S 0.00574 -0.00817 -0.02660 -0.00952 -0.02435 70 2S -0.01014 0.01260 0.06257 0.03254 0.05493 71 2PX 0.05526 -0.11976 -0.16226 -0.10594 -0.18092 72 2PY 0.02649 -0.05514 -0.08202 -0.03445 -0.07951 73 2PZ 0.03853 -0.07482 -0.18833 -0.07731 -0.08632 74 3S 0.00859 -0.01458 0.03696 -0.02901 0.05861 75 3PX 0.02443 -0.05740 -0.09470 -0.05563 -0.08462 76 3PY 0.02158 -0.04412 -0.05068 -0.03048 -0.06482 77 3PZ 0.01944 -0.03655 -0.09278 -0.04357 -0.06401 78 4XX -0.00264 0.00397 -0.00731 0.00643 0.00497 79 4YY -0.00114 0.00121 0.00361 0.00068 0.00434 80 4ZZ -0.00133 0.00153 0.00646 0.00547 -0.00851 81 4XY -0.00424 0.00849 0.00830 -0.00376 0.00942 82 4XZ -0.00528 0.00877 0.00427 0.00366 0.00103 83 4YZ -0.00346 0.00612 0.01220 -0.00314 0.00307 84 10 C 1S -0.00147 0.00106 -0.00434 0.00049 0.00469 85 2S 0.00123 -0.00455 0.01454 -0.00143 -0.01529 86 2PX 0.00411 -0.01446 0.01848 -0.00664 -0.00158 87 2PY -0.00076 0.00062 -0.00451 0.00325 0.00046 88 2PZ -0.00342 0.01439 -0.02132 0.00218 0.01567 89 3S 0.00181 -0.00136 -0.02213 0.01127 0.00470 90 3PX 0.00603 -0.01485 0.02984 -0.01358 -0.01380 91 3PY -0.00356 0.00375 0.00266 0.00681 -0.00869 92 3PZ -0.00327 0.01038 -0.00667 0.00128 0.01236 93 4XX -0.00073 0.00068 0.00074 0.00005 -0.00027 94 4YY -0.00019 -0.00014 0.00203 -0.00055 -0.00171 95 4ZZ -0.00079 0.00054 -0.00379 0.00138 0.00331 96 4XY -0.00064 0.00110 -0.00483 0.00092 0.00453 97 4XZ 0.00042 -0.00088 0.00371 -0.00057 -0.00410 98 4YZ 0.00008 -0.00014 0.00083 -0.00005 -0.00074 99 11 C 1S -0.00081 0.00108 -0.00283 -0.00030 0.00256 100 2S 0.00203 -0.00181 0.00629 0.00018 -0.00487 101 2PX 0.00962 -0.02495 0.07959 -0.00868 -0.07390 102 2PY 0.00215 -0.00412 0.01584 -0.00475 -0.01327 103 2PZ -0.00592 0.01177 -0.04178 0.00047 0.03682 104 3S 0.00054 0.00015 0.01600 0.01384 -0.01087 105 3PX 0.00685 -0.01759 0.06939 -0.01265 -0.06698 106 3PY -0.00001 -0.00210 0.02334 -0.00347 -0.02403 107 3PZ -0.00509 0.00931 -0.04606 0.00077 0.03741 108 4XX -0.00013 0.00020 -0.00029 -0.00023 0.00057 109 4YY -0.00010 0.00011 0.00035 -0.00051 -0.00016 110 4ZZ 0.00004 -0.00016 -0.00074 0.00118 0.00058 111 4XY 0.00000 -0.00029 0.00042 -0.00071 0.00046 112 4XZ 0.00007 -0.00010 0.00113 -0.00026 -0.00087 113 4YZ 0.00005 0.00032 0.00001 0.00007 -0.00003 114 12 C 1S -0.00087 0.00284 -0.00614 -0.00131 0.00597 115 2S 0.00340 -0.00361 0.01795 0.00280 -0.01530 116 2PX 0.00345 -0.00871 0.00239 0.01763 -0.01206 117 2PY 0.00462 -0.00684 0.00664 0.01472 -0.00694 118 2PZ -0.00223 0.00599 -0.00500 -0.00875 0.00834 119 3S -0.00191 -0.00263 -0.00498 0.00303 -0.00916 120 3PX 0.00290 -0.00729 0.01481 0.01431 -0.02571 121 3PY -0.00119 -0.00026 -0.01266 -0.00281 0.00904 122 3PZ -0.00259 0.00498 0.00069 -0.01854 -0.00179 123 4XX 0.00024 -0.00030 -0.00127 0.00119 0.00139 124 4YY -0.00007 0.00036 0.00064 -0.00103 -0.00063 125 4ZZ 0.00001 0.00038 -0.00194 0.00082 0.00185 126 4XY -0.00027 0.00025 -0.00122 -0.00074 0.00073 127 4XZ 0.00049 -0.00107 0.00619 -0.00141 -0.00555 128 4YZ 0.00025 -0.00040 0.00130 0.00016 -0.00105 129 13 C 1S -0.00111 0.00181 -0.00868 0.00054 0.00636 130 2S 0.00217 -0.00414 0.01776 -0.00136 -0.01399 131 2PX 0.00250 -0.00432 0.02087 0.00079 -0.01473 132 2PY 0.00146 -0.00201 0.00592 0.00077 -0.00442 133 2PZ 0.00247 -0.00326 0.01050 0.00034 -0.01052 134 3S 0.00506 -0.00646 0.06638 -0.01067 -0.04805 135 3PX 0.00016 0.00019 0.00532 0.00062 0.00112 136 3PY 0.00059 0.00054 -0.00025 0.00521 0.00525 137 3PZ 0.00228 -0.00320 0.01256 0.00323 -0.01129 138 4XX -0.00016 0.00025 -0.00239 0.00105 0.00074 139 4YY 0.00001 -0.00008 0.00133 -0.00075 -0.00048 140 4ZZ -0.00016 0.00035 0.00044 -0.00031 -0.00004 141 4XY -0.00002 -0.00012 -0.00015 -0.00039 0.00053 142 4XZ 0.00023 -0.00039 0.00156 0.00014 -0.00103 143 4YZ -0.00005 0.00009 -0.00041 0.00071 0.00021 144 14 C 1S -0.00252 0.00480 -0.00742 0.00329 0.00118 145 2S 0.00389 -0.00791 0.02077 -0.00691 -0.00214 146 2PX 0.00834 -0.01839 0.02875 -0.01258 -0.00753 147 2PY 0.00134 -0.00288 0.00193 -0.00484 0.00437 148 2PZ -0.00374 0.00642 -0.00450 0.00858 -0.00897 149 3S 0.01273 -0.02732 0.02703 -0.02355 -0.01482 150 3PX 0.00698 -0.01248 0.00067 -0.00632 -0.00750 151 3PY 0.00303 -0.00508 0.01965 -0.00942 -0.00327 152 3PZ -0.00322 0.00393 -0.00520 0.00968 -0.01193 153 4XX -0.00136 0.00219 -0.00744 0.00215 0.00482 154 4YY 0.00003 -0.00022 0.00284 -0.00071 -0.00169 155 4ZZ 0.00050 -0.00107 0.00457 -0.00135 -0.00251 156 4XY 0.00038 -0.00071 0.00066 -0.00040 -0.00003 157 4XZ 0.00042 -0.00107 0.00081 -0.00036 0.00008 158 4YZ -0.00008 0.00035 0.00036 -0.00022 -0.00084 159 15 C 1S -0.00178 0.00088 0.00338 0.00036 -0.00709 160 2S 0.00203 -0.01176 -0.00218 -0.00341 0.00897 161 2PX -0.01016 0.01515 -0.09619 0.02838 0.08500 162 2PY 0.00432 -0.00319 0.03276 -0.01782 -0.02218 163 2PZ 0.00361 -0.00713 0.05344 -0.01151 -0.05580 164 3S 0.00643 -0.00116 0.00327 -0.00313 0.03659 165 3PX 0.00004 0.00216 -0.06338 0.01664 0.06050 166 3PY 0.00140 -0.00542 0.00961 0.00036 -0.02171 167 3PZ 0.00539 -0.00890 0.04566 -0.02345 -0.04285 168 4XX -0.00117 0.00203 -0.00413 0.00260 0.00356 169 4YY 0.00008 -0.00132 0.00200 -0.00199 -0.00090 170 4ZZ -0.00041 0.00005 -0.00061 0.00069 -0.00120 171 4XY 0.00011 -0.00072 0.00214 0.00057 -0.00182 172 4XZ 0.00101 -0.00281 0.00601 -0.00293 -0.00182 173 4YZ -0.00033 0.00076 -0.00201 -0.00008 0.00169 174 16 H 1S -0.00021 0.00178 -0.00449 0.00132 0.00415 175 2S -0.00032 0.00115 -0.01194 0.00116 0.00745 176 17 H 1S 0.00002 -0.00081 -0.00140 0.00105 -0.00024 177 2S -0.00007 -0.00123 0.00781 0.00046 -0.00693 178 18 H 1S -0.00157 0.00237 0.00430 -0.00873 -0.00433 179 2S -0.00290 0.00461 -0.00195 -0.01590 0.00487 180 19 H 1S -0.00089 0.00093 0.00030 0.00055 0.00171 181 2S -0.00225 0.00354 -0.01050 0.00518 0.00985 182 20 H 1S 0.00527 -0.00989 0.02033 -0.00878 -0.00528 183 2S 0.00153 -0.00350 0.01467 -0.00001 -0.01674 184 21 H 1S 0.00352 -0.00613 0.01583 -0.01299 -0.00548 185 2S 0.00300 -0.00427 0.02177 -0.01748 -0.01240 186 22 H 1S -0.00569 0.01143 -0.02669 0.00982 0.01420 187 2S -0.00774 0.01692 -0.06151 0.01884 0.03321 188 23 H 1S -0.00017 -0.00010 -0.00824 0.00090 0.00462 189 2S -0.00101 0.00166 -0.02949 0.00627 0.02402 21 22 23 24 25 21 3S 0.29974 22 3PX -0.06711 0.12471 23 3PY -0.00398 -0.03310 0.05430 24 3PZ 0.00053 -0.06145 0.02262 0.08173 25 4XX -0.00903 0.00247 0.00219 0.00351 0.00257 26 4YY -0.00021 0.00008 -0.00158 -0.00049 -0.00066 27 4ZZ -0.00500 -0.00044 0.00161 -0.00235 -0.00051 28 4XY -0.00207 -0.00129 0.00261 0.00469 0.00076 29 4XZ 0.00357 0.00042 0.00122 -0.00012 0.00029 30 4YZ -0.01236 0.00582 -0.00152 0.00033 0.00050 31 3 C 1S 0.00366 0.00175 0.00214 -0.00505 0.00306 32 2S 0.02479 -0.00267 -0.01920 0.01675 -0.00698 33 2PX -0.04733 0.10789 -0.01646 -0.06604 -0.00153 34 2PY 0.13771 0.01353 -0.09538 -0.03742 -0.01249 35 2PZ 0.06420 -0.06754 0.01934 0.08654 0.00060 36 3S -0.03677 -0.02452 0.00687 0.03434 -0.00353 37 3PX -0.02458 0.06256 -0.01791 -0.05313 -0.00135 38 3PY -0.00691 0.01792 -0.01861 -0.01741 -0.00402 39 3PZ 0.03440 -0.05316 0.01742 0.04911 0.00175 40 4XX -0.00353 -0.00135 0.00402 0.00175 0.00068 41 4YY 0.01095 -0.00199 -0.00317 -0.00133 -0.00030 42 4ZZ -0.00907 0.00425 0.00188 -0.00196 0.00019 43 4XY -0.00648 0.00819 -0.00235 -0.00436 0.00013 44 4XZ -0.00359 0.00003 0.00294 0.00229 0.00006 45 4YZ -0.00472 -0.00509 0.00302 0.00620 0.00048 46 4 H 1S 0.03112 0.01288 0.01182 0.00640 0.00095 47 2S 0.02963 0.01981 0.00735 0.00351 0.00366 48 5 H 1S 0.13427 -0.02269 0.03640 -0.06121 -0.00934 49 2S 0.04262 0.00484 0.02193 -0.05496 -0.00724 50 6 H 1S -0.07011 0.00642 0.02493 -0.00021 0.00263 51 2S -0.06764 0.00799 0.02647 -0.00149 0.00349 52 7 H 1S -0.00399 0.00740 -0.00321 0.00178 -0.00398 53 2S -0.02480 0.03244 -0.01792 -0.02140 -0.00781 54 8 O 1S -0.02204 -0.00009 0.00839 -0.00190 0.00001 55 2S 0.04462 0.00142 -0.01356 0.00721 0.00037 56 2PX 0.03899 -0.06130 -0.00424 0.00347 0.00316 57 2PY -0.12846 0.02255 0.07207 0.02407 -0.00010 58 2PZ -0.01856 0.06053 -0.04182 -0.03843 -0.00257 59 3S 0.08731 -0.00886 -0.03795 -0.00349 -0.00165 60 3PX 0.03135 -0.05162 0.00044 0.01115 0.00260 61 3PY -0.08184 0.00996 0.05020 0.01959 -0.00019 62 3PZ -0.02235 0.05507 -0.03132 -0.03404 -0.00153 63 4XX 0.00069 -0.00177 0.00133 0.00260 -0.00003 64 4YY -0.00732 0.00045 0.00374 0.00171 0.00023 65 4ZZ -0.00196 0.00144 0.00125 -0.00161 0.00020 66 4XY 0.00006 -0.00314 0.00169 0.00009 0.00042 67 4XZ 0.00026 0.00114 0.00043 0.00069 -0.00002 68 4YZ 0.00025 -0.00006 -0.00031 -0.00022 0.00011 69 9 O 1S 0.03492 0.00475 -0.01020 0.00952 -0.00322 70 2S -0.08914 -0.01373 0.02120 -0.02437 0.00839 71 2PX -0.03541 -0.03147 -0.01152 -0.03242 0.00943 72 2PY -0.06758 0.02143 0.04807 -0.00626 -0.01046 73 2PZ -0.08962 -0.07251 -0.03327 -0.03089 -0.02941 74 3S -0.13468 -0.02483 0.01205 -0.02985 0.00468 75 3PX -0.00259 -0.02166 0.00066 -0.00692 0.00783 76 3PY -0.05255 0.01951 0.02862 -0.00928 -0.00632 77 3PZ -0.05651 -0.03126 -0.02423 -0.02962 -0.02040 78 4XX 0.00521 -0.00493 0.00303 0.00340 -0.00032 79 4YY 0.00233 -0.00108 -0.00265 0.00113 0.00061 80 4ZZ 0.00369 0.00568 0.00102 -0.00309 0.00039 81 4XY 0.00425 0.00179 -0.00214 0.00152 -0.00057 82 4XZ 0.00578 0.00025 0.00086 -0.00112 -0.00006 83 4YZ 0.00522 0.00470 -0.00169 -0.00029 0.00114 84 10 C 1S 0.00628 -0.00386 0.00121 0.00700 -0.00017 85 2S 0.00376 0.01646 -0.01052 -0.00538 0.00025 86 2PX -0.02073 0.02053 0.00786 -0.00984 0.00359 87 2PY 0.00932 -0.00477 -0.00274 0.00210 -0.00040 88 2PZ -0.00711 -0.03439 0.01737 -0.00168 -0.00053 89 3S 0.00522 -0.01597 -0.00056 0.00405 -0.00201 90 3PX -0.02072 0.02879 -0.00181 -0.01375 0.00155 91 3PY 0.00413 0.00351 -0.00221 -0.00166 -0.00031 92 3PZ 0.01027 -0.01177 0.00331 0.00582 0.00088 93 4XX 0.00014 -0.00003 0.00001 -0.00048 -0.00008 94 4YY -0.00167 0.00135 0.00028 -0.00116 0.00002 95 4ZZ 0.00223 -0.00275 0.00112 0.00202 0.00034 96 4XY 0.00139 -0.00429 0.00220 0.00254 0.00016 97 4XZ -0.00138 0.00246 -0.00125 -0.00261 -0.00009 98 4YZ -0.00157 -0.00007 0.00037 -0.00142 0.00004 99 11 C 1S 0.00322 -0.00175 -0.00071 0.00133 -0.00011 100 2S -0.01717 0.00020 0.00700 -0.00757 0.00030 101 2PX -0.02585 0.07627 -0.03391 -0.04356 -0.00113 102 2PY -0.00653 0.02017 -0.00771 -0.00501 -0.00025 103 2PZ 0.04042 -0.03050 0.00101 0.03444 0.00034 104 3S -0.01581 0.01135 0.00543 -0.00496 -0.00046 105 3PX -0.02585 0.06198 -0.02751 -0.04223 -0.00154 106 3PY -0.00756 0.02271 -0.00857 -0.01207 -0.00065 107 3PZ 0.02019 -0.03709 0.01205 0.02566 0.00092 108 4XX 0.00058 -0.00019 0.00002 0.00055 0.00000 109 4YY 0.00130 0.00030 -0.00056 0.00012 0.00004 110 4ZZ -0.00033 -0.00036 0.00039 0.00040 0.00008 111 4XY -0.00078 0.00032 0.00069 -0.00021 0.00016 112 4XZ -0.00070 0.00040 0.00027 -0.00058 0.00003 113 4YZ -0.00103 -0.00091 0.00071 -0.00087 -0.00005 114 12 C 1S -0.00273 -0.00468 0.00257 0.00230 -0.00010 115 2S -0.01789 0.01285 0.00144 -0.01588 0.00008 116 2PX -0.00113 0.00852 -0.01040 -0.00855 -0.00068 117 2PY -0.04082 0.00806 0.01209 -0.00735 0.00035 118 2PZ -0.00819 -0.02080 0.01392 -0.00722 0.00020 119 3S -0.00973 -0.00121 0.00634 -0.00799 0.00043 120 3PX -0.00297 0.01709 -0.01233 -0.01409 -0.00098 121 3PY -0.00290 -0.00774 0.00362 0.00453 0.00086 122 3PZ -0.00039 -0.00677 0.00138 -0.00698 -0.00015 123 4XX 0.00013 -0.00034 -0.00014 0.00142 -0.00003 124 4YY 0.00170 0.00053 -0.00098 -0.00051 -0.00004 125 4ZZ 0.00004 -0.00198 0.00133 0.00116 0.00004 126 4XY 0.00048 -0.00048 -0.00017 0.00049 -0.00002 127 4XZ -0.00209 0.00506 -0.00188 -0.00352 -0.00011 128 4YZ -0.00116 0.00052 0.00013 -0.00100 -0.00003 129 13 C 1S 0.00591 -0.00658 0.00087 0.00573 -0.00012 130 2S -0.00784 0.01730 -0.00302 -0.00704 0.00019 131 2PX -0.01472 0.01932 0.00356 -0.00955 0.00068 132 2PY -0.00701 0.00217 0.00163 -0.00872 0.00028 133 2PZ -0.01728 0.01183 -0.00358 -0.00538 -0.00014 134 3S -0.02352 0.04972 -0.01820 -0.03323 -0.00132 135 3PX -0.00234 0.00344 0.00168 -0.00065 0.00064 136 3PY -0.00614 -0.00336 0.00512 -0.00081 0.00024 137 3PZ -0.01199 0.01093 -0.00281 -0.00580 -0.00021 138 4XX 0.00063 -0.00100 -0.00021 0.00097 -0.00006 139 4YY -0.00002 0.00068 -0.00047 -0.00066 0.00003 140 4ZZ -0.00020 -0.00017 0.00081 -0.00019 -0.00002 141 4XY -0.00068 -0.00054 -0.00060 -0.00011 0.00007 142 4XZ -0.00133 0.00122 -0.00003 -0.00086 0.00001 143 4YZ 0.00091 -0.00033 0.00057 0.00004 0.00002 144 14 C 1S 0.00752 -0.00620 0.00413 0.00045 -0.00102 145 2S -0.01863 0.00786 -0.00703 -0.00999 0.00157 146 2PX -0.03654 0.01115 -0.02235 -0.01894 0.00369 147 2PY -0.00836 -0.00189 -0.00382 0.00287 0.00007 148 2PZ 0.02678 -0.00121 0.01031 -0.00722 -0.00053 149 3S -0.03288 0.01696 -0.01116 -0.01683 0.00053 150 3PX -0.01727 -0.00039 -0.00820 -0.00774 0.00120 151 3PY -0.01615 0.01069 -0.00503 -0.00599 -0.00009 152 3PZ 0.01051 -0.00265 0.00539 -0.00720 -0.00164 153 4XX 0.00464 -0.00474 0.00286 0.00364 0.00008 154 4YY -0.00125 0.00209 -0.00033 -0.00131 -0.00006 155 4ZZ -0.00270 0.00276 -0.00257 -0.00177 -0.00011 156 4XY -0.00136 0.00008 -0.00068 -0.00051 0.00012 157 4XZ -0.00062 0.00061 -0.00055 -0.00031 0.00013 158 4YZ 0.00098 0.00028 0.00030 -0.00063 -0.00010 159 15 C 1S 0.01627 -0.00364 -0.00003 0.00155 -0.00145 160 2S -0.00060 0.00783 -0.00570 0.00701 0.00260 161 2PX 0.03825 -0.05823 0.03775 0.05984 0.00450 162 2PY -0.03811 0.02309 0.00624 -0.01613 -0.00217 163 2PZ 0.00096 0.04996 -0.02707 -0.01993 -0.00488 164 3S 0.01385 0.00397 -0.00071 0.01977 0.00639 165 3PX 0.01593 -0.04194 0.02788 0.03869 0.00377 166 3PY -0.01743 0.00786 -0.00033 -0.01252 -0.00275 167 3PZ -0.01387 0.03717 -0.02218 -0.02312 -0.00391 168 4XX 0.00247 -0.00354 0.00196 0.00187 -0.00016 169 4YY -0.00286 0.00205 0.00003 -0.00072 0.00001 170 4ZZ 0.00019 -0.00070 -0.00085 -0.00039 -0.00010 171 4XY -0.00121 0.00115 -0.00008 -0.00128 0.00002 172 4XZ -0.00361 0.00414 -0.00154 -0.00210 0.00029 173 4YZ 0.00034 -0.00204 0.00065 0.00043 0.00009 174 16 H 1S -0.00487 -0.01027 0.00725 -0.00468 0.00094 175 2S -0.00908 -0.01681 0.01080 -0.00448 0.00039 176 17 H 1S 0.00819 0.00087 -0.00425 0.00481 0.00001 177 2S 0.01022 0.00997 -0.00992 0.00222 -0.00018 178 18 H 1S 0.01881 0.00227 -0.00882 -0.00334 -0.00027 179 2S 0.02526 -0.00328 -0.00983 0.00170 0.00021 180 19 H 1S 0.00694 -0.00100 0.00437 0.00150 0.00022 181 2S 0.00816 -0.01118 0.01101 0.00608 0.00037 182 20 H 1S -0.03049 0.00987 -0.01592 -0.00561 0.00064 183 2S -0.02129 0.00872 -0.01603 -0.00794 -0.00125 184 21 H 1S -0.02334 0.01587 0.00394 -0.00445 0.00013 185 2S -0.02507 0.01980 0.00221 -0.00895 -0.00085 186 22 H 1S 0.02484 -0.01503 0.01742 0.01523 -0.00108 187 2S 0.03967 -0.03712 0.02692 0.03098 -0.00019 188 23 H 1S 0.00310 -0.00534 -0.00560 0.00481 -0.00021 189 2S 0.00912 -0.02228 -0.00152 0.01616 0.00068 26 27 28 29 30 26 4YY 0.00122 27 4ZZ -0.00036 0.00177 28 4XY -0.00008 -0.00055 0.00157 29 4XZ -0.00086 0.00049 0.00038 0.00159 30 4YZ -0.00003 0.00000 0.00056 0.00008 0.00181 31 3 C 1S -0.00652 0.00376 -0.00011 0.00126 -0.00094 32 2S 0.01196 -0.00871 0.00072 -0.00299 0.00176 33 2PX 0.00050 0.00354 -0.01305 -0.00134 0.00411 34 2PY 0.00768 -0.01074 -0.00508 -0.00510 -0.00039 35 2PZ 0.00132 -0.00493 0.00442 0.00098 -0.01358 36 3S 0.01095 -0.00907 0.00647 -0.00359 0.00473 37 3PX -0.00199 0.00425 -0.00819 0.00003 0.00509 38 3PY 0.00317 -0.00187 -0.00235 -0.00294 0.00303 39 3PZ -0.00132 -0.00197 0.00436 0.00229 -0.00621 40 4XX -0.00030 0.00019 -0.00013 0.00006 -0.00048 41 4YY -0.00012 -0.00030 0.00009 0.00025 0.00008 42 4ZZ -0.00031 0.00079 0.00001 0.00011 0.00019 43 4XY -0.00009 0.00000 0.00003 0.00031 0.00058 44 4XZ 0.00025 0.00011 -0.00031 0.00001 -0.00019 45 4YZ -0.00008 -0.00019 0.00058 0.00019 0.00061 46 4 H 1S 0.00056 -0.00334 0.00174 -0.00117 -0.00005 47 2S 0.00073 -0.00572 0.00256 -0.00167 0.00088 48 5 H 1S -0.00167 0.00676 -0.00634 0.00355 -0.01345 49 2S -0.00147 0.00845 -0.00604 0.00266 -0.01024 50 6 H 1S 0.00051 0.00228 0.00244 0.00114 0.00701 51 2S -0.00296 0.00487 0.00041 0.00217 0.00665 52 7 H 1S -0.00002 0.00291 -0.00085 0.00022 0.00136 53 2S 0.00013 0.00705 -0.00259 0.00116 0.00382 54 8 O 1S -0.00112 -0.00027 0.00006 0.00024 0.00031 55 2S 0.00166 0.00067 0.00010 -0.00049 -0.00054 56 2PX -0.00309 -0.00288 0.00582 0.00024 0.00542 57 2PY 0.00537 -0.00049 -0.00300 -0.00140 -0.00363 58 2PZ -0.00237 0.00311 0.00420 0.00091 0.00347 59 3S 0.00285 -0.00035 0.00067 -0.00291 -0.00098 60 3PX -0.00146 -0.00278 0.00413 0.00006 0.00252 61 3PY 0.00403 -0.00065 -0.00134 -0.00124 -0.00270 62 3PZ -0.00135 0.00230 0.00166 0.00036 0.00313 63 4XX 0.00007 -0.00004 0.00054 0.00008 -0.00008 64 4YY 0.00005 -0.00002 -0.00036 0.00014 -0.00034 65 4ZZ -0.00008 0.00005 -0.00010 -0.00004 0.00041 66 4XY -0.00039 0.00016 0.00033 0.00011 0.00019 67 4XZ 0.00029 -0.00022 0.00000 -0.00009 0.00008 68 4YZ -0.00036 0.00031 0.00040 0.00015 0.00004 69 9 O 1S 0.00182 -0.00090 -0.00470 -0.00505 -0.00413 70 2S -0.00409 0.00234 0.01079 0.01161 0.00922 71 2PX 0.00918 -0.01397 -0.00449 -0.02005 -0.01220 72 2PY 0.01653 -0.00638 0.01261 -0.01476 0.00926 73 2PZ 0.00565 0.02477 -0.01651 -0.00339 -0.00083 74 3S -0.00024 0.00266 0.01469 0.00972 0.01448 75 3PX 0.00558 -0.01124 0.00028 -0.01187 -0.00699 76 3PY 0.01096 -0.00436 0.00711 -0.01042 0.00564 77 3PZ 0.00316 0.01747 -0.01091 -0.00064 0.00084 78 4XX -0.00004 0.00019 0.00022 0.00006 -0.00013 79 4YY -0.00085 0.00032 -0.00094 0.00074 -0.00074 80 4ZZ 0.00003 -0.00048 0.00014 -0.00023 -0.00017 81 4XY -0.00024 0.00030 0.00006 0.00079 0.00053 82 4XZ -0.00022 0.00002 0.00024 0.00065 0.00001 83 4YZ -0.00030 -0.00107 0.00033 0.00029 0.00010 84 10 C 1S -0.00029 -0.00095 0.00007 0.00034 0.00007 85 2S -0.00008 0.00042 0.00026 -0.00041 -0.00025 86 2PX -0.00185 0.00118 -0.00515 -0.00640 0.00504 87 2PY -0.00028 -0.00018 0.00109 0.00051 -0.00085 88 2PZ 0.00138 -0.00156 0.00182 0.00302 -0.00227 89 3S -0.00025 0.00264 -0.00148 0.00013 -0.00005 90 3PX -0.00116 0.00164 -0.00406 -0.00435 0.00457 91 3PY 0.00011 -0.00033 0.00142 0.00108 -0.00177 92 3PZ 0.00057 -0.00229 0.00286 0.00203 -0.00225 93 4XX 0.00000 0.00003 0.00001 0.00014 -0.00004 94 4YY 0.00008 -0.00005 -0.00003 0.00004 -0.00001 95 4ZZ -0.00010 -0.00020 0.00001 -0.00024 -0.00005 96 4XY -0.00001 -0.00016 -0.00002 -0.00010 0.00005 97 4XZ 0.00003 0.00007 0.00001 0.00012 -0.00003 98 4YZ -0.00002 0.00003 0.00002 -0.00001 -0.00003 99 11 C 1S -0.00013 -0.00033 0.00019 0.00001 -0.00005 100 2S 0.00012 0.00043 -0.00064 -0.00032 0.00062 101 2PX -0.00060 0.00323 -0.00062 -0.00079 -0.00010 102 2PY 0.00051 0.00056 -0.00022 0.00004 0.00000 103 2PZ 0.00067 -0.00211 0.00096 0.00078 -0.00077 104 3S 0.00002 0.00079 0.00111 0.00195 -0.00064 105 3PX -0.00039 0.00298 -0.00146 -0.00054 0.00051 106 3PY 0.00041 0.00042 0.00024 0.00065 -0.00063 107 3PZ 0.00062 -0.00198 0.00013 -0.00062 -0.00050 108 4XX 0.00001 -0.00004 -0.00005 -0.00002 0.00004 109 4YY 0.00000 -0.00003 -0.00008 -0.00006 0.00008 110 4ZZ 0.00000 -0.00006 0.00023 0.00007 -0.00020 111 4XY -0.00008 0.00002 -0.00031 -0.00031 0.00030 112 4XZ -0.00003 0.00005 -0.00019 -0.00005 0.00021 113 4YZ 0.00004 -0.00001 0.00002 0.00011 -0.00004 114 12 C 1S 0.00014 -0.00016 -0.00029 -0.00012 0.00042 115 2S -0.00011 0.00093 0.00009 0.00031 -0.00030 116 2PX 0.00040 -0.00007 0.00546 0.00234 -0.00522 117 2PY -0.00008 0.00083 0.00216 0.00093 -0.00158 118 2PZ -0.00049 -0.00005 -0.00308 -0.00171 0.00311 119 3S 0.00088 -0.00051 -0.00001 -0.00077 -0.00202 120 3PX 0.00024 0.00054 0.00373 0.00235 -0.00404 121 3PY 0.00030 -0.00100 0.00080 -0.00078 -0.00121 122 3PZ -0.00009 -0.00011 -0.00275 -0.00178 0.00259 123 4XX 0.00002 0.00000 0.00022 0.00009 -0.00017 124 4YY -0.00001 0.00001 -0.00012 -0.00006 0.00007 125 4ZZ -0.00003 -0.00004 0.00002 0.00003 0.00005 126 4XY 0.00003 -0.00007 0.00009 -0.00008 -0.00009 127 4XZ -0.00004 0.00023 -0.00026 -0.00006 0.00011 128 4YZ -0.00003 0.00008 -0.00010 -0.00001 0.00008 129 13 C 1S 0.00005 -0.00043 0.00017 -0.00013 -0.00020 130 2S 0.00008 0.00076 -0.00072 0.00013 0.00039 131 2PX -0.00046 0.00081 -0.00117 0.00000 0.00086 132 2PY 0.00026 0.00015 0.00033 0.00030 0.00029 133 2PZ 0.00027 0.00080 0.00008 -0.00001 0.00017 134 3S -0.00050 0.00260 -0.00093 0.00191 0.00113 135 3PX -0.00060 0.00021 -0.00002 0.00029 0.00053 136 3PY 0.00012 -0.00006 0.00104 0.00101 -0.00020 137 3PZ -0.00002 0.00076 0.00008 0.00045 0.00033 138 4XX 0.00007 -0.00007 0.00035 0.00009 -0.00034 139 4YY -0.00001 0.00001 -0.00013 -0.00005 0.00013 140 4ZZ -0.00004 0.00003 -0.00023 -0.00006 0.00018 141 4XY -0.00001 -0.00004 0.00004 0.00000 0.00001 142 4XZ -0.00003 0.00007 -0.00002 0.00002 0.00001 143 4YZ -0.00003 -0.00001 0.00005 0.00000 -0.00007 144 14 C 1S 0.00005 -0.00016 0.00019 -0.00002 -0.00076 145 2S -0.00062 -0.00010 -0.00037 0.00007 0.00131 146 2PX -0.00094 -0.00063 -0.00065 -0.00012 0.00182 147 2PY -0.00025 -0.00044 0.00021 0.00013 -0.00009 148 2PZ -0.00026 0.00031 -0.00053 -0.00085 -0.00048 149 3S 0.00010 0.00098 -0.00252 -0.00241 0.00407 150 3PX 0.00021 -0.00053 -0.00016 -0.00067 0.00018 151 3PY -0.00016 0.00021 0.00030 0.00049 0.00080 152 3PZ -0.00010 0.00151 -0.00096 0.00008 -0.00020 153 4XX -0.00005 -0.00012 -0.00002 -0.00026 -0.00012 154 4YY 0.00005 0.00008 -0.00005 0.00009 0.00007 155 4ZZ 0.00000 0.00012 0.00006 0.00026 0.00005 156 4XY -0.00001 -0.00004 -0.00003 -0.00001 0.00007 157 4XZ -0.00004 -0.00001 -0.00005 -0.00010 0.00011 158 4YZ 0.00003 0.00002 -0.00003 0.00002 -0.00001 159 15 C 1S -0.00025 -0.00002 0.00061 0.00108 -0.00072 160 2S -0.00060 -0.00077 -0.00158 -0.00262 0.00176 161 2PX -0.00146 -0.00198 -0.00189 -0.00601 0.00142 162 2PY 0.00225 0.00006 -0.00082 0.00200 0.00062 163 2PZ 0.00099 0.00252 0.00154 0.00294 -0.00120 164 3S -0.00161 -0.00389 0.00038 -0.00235 0.00168 165 3PX -0.00109 -0.00145 -0.00156 -0.00458 0.00232 166 3PY 0.00074 0.00224 -0.00189 0.00115 0.00026 167 3PZ 0.00119 0.00186 0.00098 0.00211 0.00022 168 4XX -0.00007 0.00014 0.00005 0.00007 -0.00008 169 4YY 0.00015 -0.00003 -0.00011 -0.00007 0.00014 170 4ZZ 0.00002 0.00004 0.00014 0.00016 -0.00021 171 4XY 0.00001 0.00003 -0.00001 0.00011 0.00003 172 4XZ -0.00009 0.00001 -0.00024 -0.00027 0.00044 173 4YZ 0.00000 -0.00010 0.00002 -0.00001 -0.00005 174 16 H 1S -0.00008 -0.00042 -0.00001 -0.00034 -0.00014 175 2S -0.00004 0.00006 -0.00063 -0.00061 0.00044 176 17 H 1S 0.00001 -0.00010 0.00040 0.00019 -0.00037 177 2S -0.00014 0.00003 0.00092 0.00060 -0.00058 178 18 H 1S 0.00011 -0.00015 -0.00109 -0.00042 0.00054 179 2S 0.00003 -0.00073 -0.00139 -0.00109 0.00106 180 19 H 1S -0.00038 -0.00001 -0.00092 -0.00021 0.00054 181 2S -0.00044 -0.00021 -0.00096 -0.00034 0.00087 182 20 H 1S -0.00016 0.00013 0.00028 0.00112 0.00061 183 2S 0.00008 0.00120 0.00041 0.00224 -0.00075 184 21 H 1S 0.00116 -0.00051 -0.00130 -0.00029 0.00132 185 2S 0.00170 -0.00047 -0.00010 0.00036 0.00092 186 22 H 1S 0.00009 -0.00012 0.00011 -0.00077 -0.00087 187 2S 0.00024 -0.00138 0.00081 -0.00157 -0.00221 188 23 H 1S 0.00033 -0.00032 0.00128 0.00034 -0.00108 189 2S 0.00028 -0.00144 0.00305 0.00062 -0.00220 31 32 33 34 35 31 3 C 1S 2.05261 32 2S -0.06335 0.33258 33 2PX 0.01176 -0.01998 0.35370 34 2PY -0.00635 0.01501 0.03632 0.42806 35 2PZ 0.01405 -0.02170 -0.01905 0.02885 0.37251 36 3S -0.17195 0.27270 -0.08758 -0.01079 -0.02662 37 3PX 0.02121 -0.04292 0.18173 0.03495 -0.08696 38 3PY -0.00657 0.00325 0.04957 0.11866 -0.01998 39 3PZ 0.00676 -0.02187 -0.07210 -0.00937 0.15206 40 4XX -0.01239 -0.01159 0.01053 -0.00768 0.01098 41 4YY -0.01714 -0.00125 -0.00616 0.01253 -0.00529 42 4ZZ -0.01510 -0.00556 -0.00141 -0.01278 -0.00454 43 4XY -0.00069 0.00120 -0.00173 0.00375 -0.01206 44 4XZ -0.00382 0.00899 0.00965 -0.01029 0.00675 45 4YZ -0.00389 0.00798 -0.01323 -0.00743 -0.00864 46 4 H 1S -0.00639 0.01539 0.02376 -0.00702 0.01455 47 2S -0.00610 0.01492 0.04138 0.00541 0.01429 48 5 H 1S 0.01685 -0.03778 0.01257 -0.04263 -0.00220 49 2S 0.02110 -0.04291 0.02475 -0.07152 0.00605 50 6 H 1S -0.06712 0.13220 -0.07502 -0.16957 -0.18395 51 2S -0.01673 0.03914 -0.03839 -0.14224 -0.16119 52 7 H 1S -0.00129 0.00253 0.00529 -0.00494 0.00592 53 2S 0.00093 -0.00184 0.03560 0.00678 -0.02525 54 8 O 1S 0.00575 -0.00817 -0.02661 0.00953 -0.02436 55 2S -0.01014 0.01260 0.06258 -0.03256 0.05494 56 2PX 0.05527 -0.11977 -0.16223 0.10597 -0.18094 57 2PY -0.02650 0.05515 0.08204 -0.03448 0.07952 58 2PZ 0.03852 -0.07481 -0.18834 0.07731 -0.08626 59 3S 0.00857 -0.01456 0.03697 0.02899 0.05866 60 3PX 0.02443 -0.05741 -0.09468 0.05563 -0.08462 61 3PY -0.02159 0.04412 0.05068 -0.03050 0.06483 62 3PZ 0.01943 -0.03654 -0.09278 0.04357 -0.06397 63 4XX -0.00264 0.00397 -0.00732 -0.00644 0.00497 64 4YY -0.00114 0.00121 0.00362 -0.00068 0.00434 65 4ZZ -0.00133 0.00153 0.00646 -0.00547 -0.00851 66 4XY 0.00424 -0.00849 -0.00830 -0.00376 -0.00942 67 4XZ -0.00528 0.00877 0.00426 -0.00366 0.00103 68 4YZ 0.00346 -0.00613 -0.01220 -0.00314 -0.00306 69 9 O 1S -0.00167 0.00506 0.00607 0.00187 0.00720 70 2S 0.00707 -0.01595 -0.01455 -0.01745 -0.01527 71 2PX -0.00947 0.02370 -0.05406 0.04109 0.03139 72 2PY -0.02372 0.05642 0.02195 0.05730 0.01761 73 2PZ 0.00043 -0.00375 0.05068 0.04294 -0.05476 74 3S -0.00448 -0.00279 -0.04408 0.02611 -0.04176 75 3PX -0.00713 0.01770 -0.04782 0.02585 0.03642 76 3PY -0.01440 0.03755 0.02403 0.04143 0.00844 77 3PZ 0.00259 -0.00727 0.05533 0.03223 -0.04926 78 4XX 0.00035 -0.00011 -0.00296 -0.00359 0.00423 79 4YY 0.00145 -0.00240 -0.00041 -0.00269 0.00110 80 4ZZ 0.00100 -0.00105 0.00402 -0.00273 -0.00165 81 4XY -0.00095 0.00216 0.00302 0.00611 -0.00029 82 4XZ -0.00014 0.00039 0.00122 0.00119 0.00038 83 4YZ -0.00075 0.00153 0.00079 0.00423 -0.00014 84 10 C 1S -0.00081 0.00108 -0.00283 0.00030 0.00256 85 2S 0.00203 -0.00181 0.00628 -0.00017 -0.00487 86 2PX 0.00961 -0.02494 0.07964 0.00870 -0.07397 87 2PY -0.00215 0.00412 -0.01587 -0.00476 0.01331 88 2PZ -0.00592 0.01177 -0.04180 -0.00048 0.03685 89 3S 0.00055 0.00014 0.01601 -0.01390 -0.01087 90 3PX 0.00684 -0.01758 0.06942 0.01268 -0.06702 91 3PY 0.00000 0.00211 -0.02338 -0.00347 0.02408 92 3PZ -0.00510 0.00931 -0.04609 -0.00075 0.03745 93 4XX -0.00013 0.00020 -0.00029 0.00023 0.00057 94 4YY -0.00010 0.00011 0.00035 0.00051 -0.00016 95 4ZZ 0.00005 -0.00016 -0.00074 -0.00118 0.00058 96 4XY 0.00000 0.00028 -0.00042 -0.00071 -0.00046 97 4XZ 0.00007 -0.00010 0.00113 0.00026 -0.00087 98 4YZ -0.00005 -0.00032 -0.00001 0.00007 0.00003 99 11 C 1S -0.00147 0.00106 -0.00434 -0.00049 0.00468 100 2S 0.00123 -0.00454 0.01454 0.00143 -0.01529 101 2PX 0.00411 -0.01445 0.01847 0.00664 -0.00158 102 2PY 0.00076 -0.00061 0.00451 0.00325 -0.00047 103 2PZ -0.00341 0.01438 -0.02130 -0.00218 0.01565 104 3S 0.00180 -0.00135 -0.02216 -0.01121 0.00474 105 3PX 0.00602 -0.01484 0.02982 0.01357 -0.01380 106 3PY 0.00355 -0.00373 -0.00269 0.00681 0.00871 107 3PZ -0.00326 0.01036 -0.00665 -0.00131 0.01232 108 4XX -0.00073 0.00068 0.00075 -0.00005 -0.00027 109 4YY -0.00019 -0.00014 0.00203 0.00055 -0.00171 110 4ZZ -0.00079 0.00054 -0.00379 -0.00138 0.00331 111 4XY 0.00064 -0.00110 0.00483 0.00092 -0.00453 112 4XZ 0.00042 -0.00088 0.00371 0.00057 -0.00410 113 4YZ -0.00008 0.00014 -0.00084 -0.00005 0.00075 114 12 C 1S -0.00178 0.00088 0.00336 -0.00036 -0.00708 115 2S 0.00203 -0.01175 -0.00215 0.00342 0.00895 116 2PX -0.01014 0.01510 -0.09615 -0.02837 0.08500 117 2PY -0.00431 0.00317 -0.03271 -0.01780 0.02216 118 2PZ 0.00360 -0.00711 0.05341 0.01150 -0.05579 119 3S 0.00644 -0.00117 0.00329 0.00308 0.03654 120 3PX 0.00004 0.00216 -0.06340 -0.01665 0.06055 121 3PY -0.00140 0.00540 -0.00956 0.00034 0.02166 122 3PZ 0.00538 -0.00889 0.04566 0.02344 -0.04286 123 4XX -0.00117 0.00202 -0.00413 -0.00259 0.00356 124 4YY 0.00008 -0.00132 0.00200 0.00199 -0.00090 125 4ZZ -0.00041 0.00005 -0.00061 -0.00069 -0.00119 126 4XY -0.00011 0.00072 -0.00214 0.00057 0.00182 127 4XZ 0.00101 -0.00281 0.00600 0.00293 -0.00182 128 4YZ 0.00033 -0.00075 0.00200 -0.00008 -0.00168 129 13 C 1S -0.00252 0.00480 -0.00742 -0.00329 0.00118 130 2S 0.00388 -0.00790 0.02077 0.00691 -0.00214 131 2PX 0.00833 -0.01838 0.02874 0.01257 -0.00752 132 2PY -0.00135 0.00289 -0.00193 -0.00483 -0.00437 133 2PZ -0.00374 0.00643 -0.00451 -0.00858 -0.00897 134 3S 0.01271 -0.02729 0.02698 0.02356 -0.01477 135 3PX 0.00698 -0.01247 0.00065 0.00632 -0.00748 136 3PY -0.00303 0.00508 -0.01966 -0.00940 0.00328 137 3PZ -0.00322 0.00394 -0.00523 -0.00968 -0.01191 138 4XX -0.00136 0.00219 -0.00744 -0.00215 0.00482 139 4YY 0.00003 -0.00022 0.00284 0.00071 -0.00169 140 4ZZ 0.00050 -0.00107 0.00457 0.00136 -0.00251 141 4XY -0.00038 0.00071 -0.00066 -0.00040 0.00003 142 4XZ 0.00042 -0.00107 0.00080 0.00036 0.00008 143 4YZ 0.00008 -0.00035 -0.00036 -0.00022 0.00084 144 14 C 1S -0.00111 0.00181 -0.00869 -0.00054 0.00636 145 2S 0.00217 -0.00414 0.01776 0.00136 -0.01400 146 2PX 0.00249 -0.00431 0.02088 -0.00079 -0.01475 147 2PY -0.00146 0.00201 -0.00592 0.00077 0.00442 148 2PZ 0.00247 -0.00326 0.01050 -0.00034 -0.01053 149 3S 0.00506 -0.00646 0.06642 0.01066 -0.04812 150 3PX 0.00016 0.00019 0.00534 -0.00062 0.00109 151 3PY -0.00059 -0.00053 0.00025 0.00522 -0.00525 152 3PZ 0.00228 -0.00321 0.01258 -0.00323 -0.01131 153 4XX -0.00015 0.00025 -0.00239 -0.00105 0.00074 154 4YY 0.00001 -0.00008 0.00133 0.00075 -0.00048 155 4ZZ -0.00016 0.00035 0.00044 0.00031 -0.00004 156 4XY 0.00002 0.00012 0.00015 -0.00039 -0.00053 157 4XZ 0.00023 -0.00039 0.00156 -0.00014 -0.00103 158 4YZ 0.00005 -0.00009 0.00041 0.00071 -0.00021 159 15 C 1S -0.00087 0.00284 -0.00614 0.00131 0.00598 160 2S 0.00340 -0.00362 0.01796 -0.00281 -0.01531 161 2PX 0.00346 -0.00872 0.00239 -0.01763 -0.01206 162 2PY -0.00462 0.00685 -0.00664 0.01473 0.00695 163 2PZ -0.00223 0.00600 -0.00500 0.00876 0.00834 164 3S -0.00191 -0.00263 -0.00497 -0.00299 -0.00919 165 3PX 0.00291 -0.00730 0.01486 -0.01430 -0.02576 166 3PY 0.00119 0.00026 0.01267 -0.00282 -0.00906 167 3PZ -0.00260 0.00499 0.00067 0.01856 -0.00179 168 4XX 0.00024 -0.00030 -0.00127 -0.00119 0.00139 169 4YY -0.00007 0.00036 0.00064 0.00103 -0.00063 170 4ZZ 0.00001 0.00038 -0.00194 -0.00083 0.00185 171 4XY 0.00027 -0.00025 0.00123 -0.00074 -0.00073 172 4XZ 0.00049 -0.00107 0.00619 0.00141 -0.00556 173 4YZ -0.00025 0.00040 -0.00130 0.00016 0.00105 174 16 H 1S 0.00002 -0.00081 -0.00140 -0.00105 -0.00024 175 2S -0.00006 -0.00124 0.00782 -0.00047 -0.00695 176 17 H 1S -0.00020 0.00178 -0.00449 -0.00132 0.00415 177 2S -0.00033 0.00116 -0.01195 -0.00115 0.00747 178 18 H 1S 0.00351 -0.00612 0.01582 0.01298 -0.00548 179 2S 0.00299 -0.00426 0.02176 0.01745 -0.01240 180 19 H 1S 0.00527 -0.00989 0.02034 0.00879 -0.00529 181 2S 0.00154 -0.00350 0.01468 0.00002 -0.01675 182 20 H 1S -0.00089 0.00093 0.00030 -0.00055 0.00171 183 2S -0.00225 0.00354 -0.01051 -0.00519 0.00987 184 21 H 1S -0.00158 0.00237 0.00430 0.00875 -0.00434 185 2S -0.00291 0.00462 -0.00196 0.01592 0.00488 186 22 H 1S -0.00017 -0.00011 -0.00824 -0.00090 0.00463 187 2S -0.00100 0.00164 -0.02949 -0.00628 0.02403 188 23 H 1S -0.00569 0.01142 -0.02669 -0.00982 0.01420 189 2S -0.00773 0.01691 -0.06150 -0.01885 0.03322 36 37 38 39 40 36 3S 0.29964 37 3PX -0.06706 0.12469 38 3PY 0.00400 0.03310 0.05429 39 3PZ 0.00049 -0.06147 -0.02264 0.08177 40 4XX -0.00903 0.00247 -0.00219 0.00351 0.00257 41 4YY -0.00021 0.00008 0.00157 -0.00049 -0.00066 42 4ZZ -0.00500 -0.00044 -0.00161 -0.00234 -0.00051 43 4XY 0.00208 0.00129 0.00261 -0.00470 -0.00076 44 4XZ 0.00357 0.00042 -0.00122 -0.00012 0.00029 45 4YZ 0.01236 -0.00582 -0.00152 -0.00033 -0.00050 46 4 H 1S 0.03112 0.01288 -0.01181 0.00640 0.00095 47 2S 0.02964 0.01981 -0.00734 0.00351 0.00366 48 5 H 1S -0.07011 0.00642 -0.02493 -0.00022 0.00263 49 2S -0.06763 0.00798 -0.02647 -0.00150 0.00349 50 6 H 1S 0.13428 -0.02270 -0.03640 -0.06120 -0.00934 51 2S 0.04264 0.00484 -0.02193 -0.05495 -0.00723 52 7 H 1S -0.00398 0.00739 0.00320 0.00178 -0.00398 53 2S -0.02477 0.03243 0.01791 -0.02142 -0.00782 54 8 O 1S 0.03491 0.00475 0.01020 0.00952 -0.00323 55 2S -0.08911 -0.01372 -0.02120 -0.02436 0.00840 56 2PX -0.03538 -0.03145 0.01154 -0.03239 0.00944 57 2PY 0.06758 -0.02142 0.04806 0.00628 0.01047 58 2PZ -0.08960 -0.07249 0.03325 -0.03091 -0.02941 59 3S -0.13463 -0.02482 -0.01207 -0.02984 0.00469 60 3PX -0.00258 -0.02165 -0.00065 -0.00690 0.00783 61 3PY 0.05255 -0.01951 0.02861 0.00930 0.00633 62 3PZ -0.05649 -0.03124 0.02421 -0.02964 -0.02040 63 4XX 0.00520 -0.00493 -0.00303 0.00340 -0.00032 64 4YY 0.00233 -0.00108 0.00265 0.00113 0.00061 65 4ZZ 0.00369 0.00568 -0.00102 -0.00310 0.00039 66 4XY -0.00425 -0.00179 -0.00214 -0.00152 0.00057 67 4XZ 0.00577 0.00025 -0.00086 -0.00112 -0.00006 68 4YZ -0.00522 -0.00470 -0.00169 0.00029 -0.00114 69 9 O 1S -0.02204 -0.00009 -0.00839 -0.00190 0.00001 70 2S 0.04462 0.00142 0.01356 0.00723 0.00037 71 2PX 0.03898 -0.06129 0.00425 0.00348 0.00316 72 2PY 0.12847 -0.02259 0.07204 -0.02405 0.00010 73 2PZ -0.01851 0.06049 0.04181 -0.03845 -0.00257 74 3S 0.08732 -0.00886 0.03795 -0.00347 -0.00165 75 3PX 0.03134 -0.05161 -0.00043 0.01116 0.00260 76 3PY 0.08186 -0.00998 0.05019 -0.01957 0.00019 77 3PZ -0.02231 0.05503 0.03131 -0.03405 -0.00153 78 4XX 0.00069 -0.00177 -0.00133 0.00260 -0.00003 79 4YY -0.00732 0.00045 -0.00374 0.00171 0.00023 80 4ZZ -0.00196 0.00144 -0.00125 -0.00161 0.00020 81 4XY -0.00006 0.00314 0.00169 -0.00009 -0.00042 82 4XZ 0.00026 0.00113 -0.00043 0.00069 -0.00002 83 4YZ -0.00025 0.00006 -0.00031 0.00022 -0.00011 84 10 C 1S 0.00322 -0.00175 0.00071 0.00133 -0.00011 85 2S -0.01717 0.00019 -0.00700 -0.00757 0.00030 86 2PX -0.02581 0.07630 0.03393 -0.04361 -0.00114 87 2PY 0.00650 -0.02021 -0.00775 0.00503 0.00025 88 2PZ 0.04041 -0.03051 -0.00100 0.03448 0.00034 89 3S -0.01585 0.01135 -0.00544 -0.00497 -0.00046 90 3PX -0.02581 0.06200 0.02753 -0.04227 -0.00154 91 3PY 0.00757 -0.02276 -0.00860 0.01211 0.00065 92 3PZ 0.02020 -0.03711 -0.01205 0.02570 0.00092 93 4XX 0.00058 -0.00019 -0.00002 0.00055 0.00000 94 4YY 0.00130 0.00030 0.00056 0.00012 0.00004 95 4ZZ -0.00033 -0.00036 -0.00039 0.00040 0.00008 96 4XY 0.00078 -0.00031 0.00069 0.00021 -0.00016 97 4XZ -0.00070 0.00039 -0.00027 -0.00058 0.00003 98 4YZ 0.00103 0.00090 0.00071 0.00087 0.00005 99 11 C 1S 0.00628 -0.00386 -0.00121 0.00700 -0.00017 100 2S 0.00376 0.01646 0.01052 -0.00538 0.00025 101 2PX -0.02066 0.02049 -0.00788 -0.00982 0.00359 102 2PY -0.00927 0.00477 -0.00271 -0.00210 0.00040 103 2PZ -0.00714 -0.03436 -0.01735 -0.00168 -0.00053 104 3S 0.00524 -0.01599 0.00056 0.00407 -0.00201 105 3PX -0.02066 0.02876 0.00179 -0.01373 0.00154 106 3PY -0.00409 -0.00353 -0.00221 0.00168 0.00031 107 3PZ 0.01023 -0.01174 -0.00330 0.00581 0.00088 108 4XX 0.00014 -0.00002 -0.00001 -0.00049 -0.00008 109 4YY -0.00167 0.00135 -0.00028 -0.00116 0.00002 110 4ZZ 0.00222 -0.00275 -0.00112 0.00202 0.00034 111 4XY -0.00139 0.00429 0.00220 -0.00254 -0.00016 112 4XZ -0.00138 0.00247 0.00125 -0.00261 -0.00009 113 4YZ 0.00157 0.00007 0.00037 0.00142 -0.00004 114 12 C 1S 0.01627 -0.00364 0.00002 0.00155 -0.00145 115 2S -0.00060 0.00782 0.00570 0.00700 0.00259 116 2PX 0.03823 -0.05824 -0.03775 0.05987 0.00450 117 2PY 0.03808 -0.02307 0.00623 0.01612 0.00217 118 2PZ 0.00096 0.04994 0.02706 -0.01995 -0.00488 119 3S 0.01382 0.00396 0.00071 0.01976 0.00638 120 3PX 0.01595 -0.04198 -0.02790 0.03875 0.00377 121 3PY 0.01740 -0.00783 -0.00033 0.01251 0.00275 122 3PZ -0.01386 0.03718 0.02218 -0.02314 -0.00391 123 4XX 0.00247 -0.00353 -0.00196 0.00187 -0.00016 124 4YY -0.00285 0.00204 -0.00003 -0.00072 0.00001 125 4ZZ 0.00019 -0.00070 0.00085 -0.00039 -0.00010 126 4XY 0.00121 -0.00115 -0.00008 0.00128 -0.00002 127 4XZ -0.00360 0.00414 0.00154 -0.00210 0.00029 128 4YZ -0.00034 0.00204 0.00065 -0.00043 -0.00009 129 13 C 1S 0.00751 -0.00620 -0.00413 0.00045 -0.00102 130 2S -0.01862 0.00785 0.00704 -0.00999 0.00157 131 2PX -0.03650 0.01114 0.02235 -0.01892 0.00369 132 2PY 0.00837 0.00189 -0.00382 -0.00286 -0.00007 133 2PZ 0.02678 -0.00122 -0.01032 -0.00721 -0.00053 134 3S -0.03280 0.01691 0.01114 -0.01680 0.00053 135 3PX -0.01723 -0.00041 0.00820 -0.00772 0.00120 136 3PY 0.01615 -0.01070 -0.00503 0.00601 0.00009 137 3PZ 0.01053 -0.00267 -0.00540 -0.00718 -0.00164 138 4XX 0.00463 -0.00474 -0.00286 0.00364 0.00008 139 4YY -0.00125 0.00209 0.00033 -0.00131 -0.00006 140 4ZZ -0.00270 0.00276 0.00257 -0.00178 -0.00011 141 4XY 0.00136 -0.00007 -0.00068 0.00051 -0.00012 142 4XZ -0.00062 0.00061 0.00055 -0.00031 0.00013 143 4YZ -0.00098 -0.00028 0.00030 0.00063 0.00010 144 14 C 1S 0.00590 -0.00658 -0.00088 0.00574 -0.00012 145 2S -0.00783 0.01730 0.00302 -0.00704 0.00019 146 2PX -0.01471 0.01933 -0.00354 -0.00955 0.00068 147 2PY 0.00700 -0.00217 0.00163 0.00872 -0.00028 148 2PZ -0.01729 0.01183 0.00358 -0.00539 -0.00014 149 3S -0.02351 0.04976 0.01822 -0.03328 -0.00132 150 3PX -0.00235 0.00346 -0.00167 -0.00066 0.00064 151 3PY 0.00615 0.00336 0.00512 0.00081 -0.00024 152 3PZ -0.01200 0.01094 0.00281 -0.00582 -0.00021 153 4XX 0.00063 -0.00100 0.00021 0.00096 -0.00006 154 4YY -0.00002 0.00067 0.00047 -0.00066 0.00003 155 4ZZ -0.00020 -0.00018 -0.00081 -0.00019 -0.00002 156 4XY 0.00068 0.00054 -0.00060 0.00010 -0.00007 157 4XZ -0.00133 0.00122 0.00003 -0.00087 0.00001 158 4YZ -0.00091 0.00033 0.00057 -0.00004 -0.00002 159 15 C 1S -0.00273 -0.00469 -0.00257 0.00230 -0.00010 160 2S -0.01789 0.01286 -0.00144 -0.01590 0.00008 161 2PX -0.00114 0.00854 0.01042 -0.00856 -0.00067 162 2PY 0.04084 -0.00808 0.01209 0.00737 -0.00035 163 2PZ -0.00820 -0.02082 -0.01394 -0.00722 0.00020 164 3S -0.00972 -0.00119 -0.00633 -0.00801 0.00043 165 3PX -0.00300 0.01714 0.01235 -0.01413 -0.00098 166 3PY 0.00289 0.00775 0.00361 -0.00454 -0.00086 167 3PZ -0.00038 -0.00679 -0.00139 -0.00698 -0.00016 168 4XX 0.00013 -0.00034 0.00014 0.00142 -0.00003 169 4YY 0.00170 0.00053 0.00098 -0.00051 -0.00004 170 4ZZ 0.00004 -0.00198 -0.00133 0.00116 0.00004 171 4XY -0.00048 0.00048 -0.00017 -0.00049 0.00002 172 4XZ -0.00208 0.00506 0.00188 -0.00352 -0.00011 173 4YZ 0.00116 -0.00053 0.00013 0.00100 0.00003 174 16 H 1S 0.00818 0.00087 0.00425 0.00481 0.00001 175 2S 0.01021 0.00999 0.00992 0.00221 -0.00018 176 17 H 1S -0.00487 -0.01027 -0.00725 -0.00467 0.00094 177 2S -0.00908 -0.01682 -0.01081 -0.00447 0.00039 178 18 H 1S -0.02332 0.01586 -0.00393 -0.00445 0.00013 179 2S -0.02505 0.01979 -0.00220 -0.00895 -0.00085 180 19 H 1S -0.03049 0.00988 0.01593 -0.00562 0.00064 181 2S -0.02130 0.00874 0.01605 -0.00796 -0.00125 182 20 H 1S 0.00695 -0.00101 -0.00437 0.00150 0.00022 183 2S 0.00815 -0.01120 -0.01101 0.00610 0.00037 184 21 H 1S 0.01883 0.00227 0.00883 -0.00334 -0.00027 185 2S 0.02530 -0.00330 0.00984 0.00171 0.00020 186 22 H 1S 0.00308 -0.00533 0.00559 0.00481 -0.00021 187 2S 0.00909 -0.02228 0.00152 0.01617 0.00068 188 23 H 1S 0.02482 -0.01504 -0.01743 0.01523 -0.00108 189 2S 0.03964 -0.03712 -0.02693 0.03099 -0.00018 41 42 43 44 45 41 4YY 0.00122 42 4ZZ -0.00036 0.00177 43 4XY 0.00008 0.00055 0.00157 44 4XZ -0.00086 0.00049 -0.00038 0.00159 45 4YZ 0.00004 0.00000 0.00056 -0.00008 0.00181 46 4 H 1S 0.00056 -0.00334 -0.00174 -0.00117 0.00005 47 2S 0.00073 -0.00572 -0.00256 -0.00167 -0.00087 48 5 H 1S 0.00052 0.00228 -0.00243 0.00114 -0.00701 49 2S -0.00295 0.00487 -0.00041 0.00217 -0.00665 50 6 H 1S -0.00166 0.00675 0.00634 0.00355 0.01345 51 2S -0.00147 0.00844 0.00604 0.00266 0.01023 52 7 H 1S -0.00002 0.00291 0.00086 0.00022 -0.00136 53 2S 0.00013 0.00704 0.00259 0.00116 -0.00382 54 8 O 1S 0.00182 -0.00090 0.00470 -0.00505 0.00413 55 2S -0.00409 0.00234 -0.01080 0.01161 -0.00922 56 2PX 0.00918 -0.01397 0.00449 -0.02005 0.01221 57 2PY -0.01653 0.00638 0.01261 0.01476 0.00926 58 2PZ 0.00565 0.02477 0.01652 -0.00338 0.00083 59 3S -0.00024 0.00266 -0.01469 0.00972 -0.01448 60 3PX 0.00558 -0.01124 -0.00028 -0.01187 0.00700 61 3PY -0.01096 0.00436 0.00710 0.01042 0.00564 62 3PZ 0.00316 0.01746 0.01091 -0.00064 -0.00084 63 4XX -0.00004 0.00019 -0.00022 0.00006 0.00013 64 4YY -0.00085 0.00032 0.00094 0.00074 0.00074 65 4ZZ 0.00003 -0.00048 -0.00014 -0.00023 0.00017 66 4XY 0.00024 -0.00030 0.00006 -0.00079 0.00053 67 4XZ -0.00022 0.00002 -0.00024 0.00065 -0.00001 68 4YZ 0.00030 0.00107 0.00033 -0.00029 0.00010 69 9 O 1S -0.00112 -0.00027 -0.00006 0.00024 -0.00031 70 2S 0.00166 0.00067 -0.00010 -0.00049 0.00054 71 2PX -0.00309 -0.00289 -0.00582 0.00024 -0.00542 72 2PY -0.00537 0.00048 -0.00300 0.00140 -0.00363 73 2PZ -0.00238 0.00310 -0.00420 0.00091 -0.00347 74 3S 0.00285 -0.00035 -0.00067 -0.00291 0.00097 75 3PX -0.00146 -0.00278 -0.00413 0.00006 -0.00252 76 3PY -0.00403 0.00065 -0.00134 0.00124 -0.00270 77 3PZ -0.00135 0.00230 -0.00166 0.00036 -0.00313 78 4XX 0.00007 -0.00004 -0.00054 0.00008 0.00008 79 4YY 0.00005 -0.00002 0.00036 0.00014 0.00034 80 4ZZ -0.00008 0.00005 0.00010 -0.00004 -0.00041 81 4XY 0.00039 -0.00016 0.00033 -0.00011 0.00019 82 4XZ 0.00029 -0.00022 0.00000 -0.00009 -0.00008 83 4YZ 0.00036 -0.00031 0.00040 -0.00015 0.00004 84 10 C 1S -0.00013 -0.00033 -0.00019 0.00001 0.00005 85 2S 0.00012 0.00043 0.00064 -0.00032 -0.00062 86 2PX -0.00060 0.00323 0.00062 -0.00079 0.00010 87 2PY -0.00051 -0.00056 -0.00022 -0.00004 0.00000 88 2PZ 0.00067 -0.00212 -0.00096 0.00078 0.00077 89 3S 0.00001 0.00080 -0.00110 0.00195 0.00064 90 3PX -0.00039 0.00298 0.00146 -0.00054 -0.00051 91 3PY -0.00041 -0.00042 0.00024 -0.00065 -0.00063 92 3PZ 0.00063 -0.00198 -0.00013 -0.00062 0.00050 93 4XX 0.00001 -0.00004 0.00005 -0.00002 -0.00004 94 4YY 0.00000 -0.00003 0.00008 -0.00006 -0.00008 95 4ZZ 0.00000 -0.00006 -0.00023 0.00007 0.00020 96 4XY 0.00008 -0.00002 -0.00031 0.00031 0.00030 97 4XZ -0.00003 0.00005 0.00019 -0.00005 -0.00021 98 4YZ -0.00004 0.00001 0.00002 -0.00011 -0.00004 99 11 C 1S -0.00029 -0.00095 -0.00007 0.00034 -0.00007 100 2S -0.00008 0.00042 -0.00025 -0.00041 0.00025 101 2PX -0.00185 0.00117 0.00514 -0.00639 -0.00503 102 2PY 0.00028 0.00018 0.00108 -0.00051 -0.00085 103 2PZ 0.00138 -0.00155 -0.00182 0.00302 0.00227 104 3S -0.00025 0.00264 0.00148 0.00013 0.00004 105 3PX -0.00116 0.00164 0.00405 -0.00434 -0.00456 106 3PY -0.00011 0.00033 0.00142 -0.00108 -0.00176 107 3PZ 0.00057 -0.00229 -0.00285 0.00203 0.00225 108 4XX 0.00000 0.00003 -0.00001 0.00014 0.00004 109 4YY 0.00008 -0.00005 0.00003 0.00004 0.00001 110 4ZZ -0.00010 -0.00020 -0.00001 -0.00024 0.00005 111 4XY 0.00001 0.00016 -0.00002 0.00009 0.00005 112 4XZ 0.00003 0.00007 -0.00001 0.00012 0.00003 113 4YZ 0.00002 -0.00003 0.00002 0.00001 -0.00003 114 12 C 1S -0.00025 -0.00002 -0.00060 0.00108 0.00072 115 2S -0.00060 -0.00077 0.00158 -0.00262 -0.00176 116 2PX -0.00146 -0.00198 0.00189 -0.00601 -0.00141 117 2PY -0.00225 -0.00006 -0.00082 -0.00199 0.00062 118 2PZ 0.00099 0.00252 -0.00154 0.00294 0.00120 119 3S -0.00161 -0.00388 -0.00039 -0.00234 -0.00168 120 3PX -0.00109 -0.00146 0.00156 -0.00458 -0.00232 121 3PY -0.00074 -0.00224 -0.00189 -0.00115 0.00026 122 3PZ 0.00119 0.00186 -0.00098 0.00211 -0.00022 123 4XX -0.00007 0.00014 -0.00005 0.00007 0.00008 124 4YY 0.00015 -0.00003 0.00011 -0.00007 -0.00014 125 4ZZ 0.00002 0.00004 -0.00014 0.00016 0.00021 126 4XY -0.00001 -0.00003 -0.00001 -0.00011 0.00003 127 4XZ -0.00009 0.00001 0.00024 -0.00027 -0.00044 128 4YZ 0.00000 0.00010 0.00002 0.00001 -0.00005 129 13 C 1S 0.00005 -0.00016 -0.00019 -0.00002 0.00076 130 2S -0.00062 -0.00009 0.00037 0.00007 -0.00131 131 2PX -0.00094 -0.00063 0.00065 -0.00012 -0.00182 132 2PY 0.00025 0.00044 0.00021 -0.00013 -0.00009 133 2PZ -0.00026 0.00031 0.00053 -0.00085 0.00048 134 3S 0.00010 0.00097 0.00252 -0.00241 -0.00406 135 3PX 0.00021 -0.00054 0.00016 -0.00067 -0.00018 136 3PY 0.00016 -0.00022 0.00030 -0.00049 0.00080 137 3PZ -0.00010 0.00151 0.00096 0.00008 0.00020 138 4XX -0.00005 -0.00012 0.00002 -0.00026 0.00012 139 4YY 0.00005 0.00008 0.00005 0.00009 -0.00007 140 4ZZ 0.00000 0.00012 -0.00006 0.00026 -0.00005 141 4XY 0.00001 0.00004 -0.00003 0.00001 0.00007 142 4XZ -0.00004 -0.00001 0.00005 -0.00010 -0.00011 143 4YZ -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 144 14 C 1S 0.00005 -0.00043 -0.00017 -0.00013 0.00020 145 2S 0.00008 0.00076 0.00072 0.00013 -0.00039 146 2PX -0.00046 0.00081 0.00117 0.00000 -0.00086 147 2PY -0.00026 -0.00015 0.00033 -0.00030 0.00029 148 2PZ 0.00027 0.00080 -0.00008 -0.00001 -0.00017 149 3S -0.00051 0.00260 0.00093 0.00191 -0.00113 150 3PX -0.00060 0.00021 0.00002 0.00029 -0.00053 151 3PY -0.00012 0.00006 0.00104 -0.00101 -0.00020 152 3PZ -0.00002 0.00076 -0.00008 0.00045 -0.00033 153 4XX 0.00007 -0.00007 -0.00035 0.00009 0.00034 154 4YY -0.00001 0.00001 0.00013 -0.00005 -0.00013 155 4ZZ -0.00003 0.00003 0.00023 -0.00006 -0.00018 156 4XY 0.00001 0.00004 0.00004 0.00000 0.00001 157 4XZ -0.00003 0.00007 0.00002 0.00002 -0.00002 158 4YZ 0.00003 0.00001 0.00005 0.00000 -0.00007 159 15 C 1S 0.00014 -0.00016 0.00029 -0.00012 -0.00043 160 2S -0.00011 0.00093 -0.00009 0.00031 0.00030 161 2PX 0.00040 -0.00007 -0.00546 0.00234 0.00522 162 2PY 0.00009 -0.00083 0.00217 -0.00092 -0.00158 163 2PZ -0.00049 -0.00005 0.00308 -0.00171 -0.00311 164 3S 0.00088 -0.00051 0.00001 -0.00077 0.00202 165 3PX 0.00024 0.00054 -0.00373 0.00234 0.00404 166 3PY -0.00030 0.00100 0.00080 0.00078 -0.00121 167 3PZ -0.00009 -0.00011 0.00275 -0.00177 -0.00259 168 4XX 0.00002 0.00000 -0.00022 0.00009 0.00017 169 4YY -0.00001 0.00001 0.00012 -0.00006 -0.00007 170 4ZZ -0.00003 -0.00004 -0.00003 0.00003 -0.00005 171 4XY -0.00003 0.00007 0.00009 0.00008 -0.00009 172 4XZ -0.00004 0.00023 0.00026 -0.00006 -0.00011 173 4YZ 0.00003 -0.00008 -0.00010 0.00001 0.00008 174 16 H 1S 0.00001 -0.00010 -0.00040 0.00019 0.00037 175 2S -0.00014 0.00003 -0.00092 0.00060 0.00057 176 17 H 1S -0.00008 -0.00042 0.00001 -0.00034 0.00014 177 2S -0.00004 0.00006 0.00063 -0.00061 -0.00044 178 18 H 1S 0.00115 -0.00051 0.00129 -0.00029 -0.00132 179 2S 0.00170 -0.00047 0.00010 0.00036 -0.00092 180 19 H 1S -0.00016 0.00013 -0.00028 0.00112 -0.00061 181 2S 0.00008 0.00120 -0.00041 0.00224 0.00075 182 20 H 1S -0.00037 -0.00001 0.00092 -0.00020 -0.00054 183 2S -0.00044 -0.00021 0.00096 -0.00034 -0.00087 184 21 H 1S 0.00011 -0.00015 0.00109 -0.00041 -0.00054 185 2S 0.00003 -0.00073 0.00139 -0.00109 -0.00106 186 22 H 1S 0.00033 -0.00032 -0.00128 0.00034 0.00108 187 2S 0.00028 -0.00144 -0.00305 0.00062 0.00220 188 23 H 1S 0.00009 -0.00012 -0.00011 -0.00077 0.00087 189 2S 0.00024 -0.00138 -0.00081 -0.00156 0.00221 46 47 48 49 50 46 4 H 1S 0.22384 47 2S 0.16997 0.15551 48 5 H 1S -0.00859 -0.01971 0.21513 49 2S -0.02134 -0.03377 0.15898 0.14253 50 6 H 1S -0.00859 -0.01971 -0.00991 -0.00501 0.21512 51 2S -0.02133 -0.03375 -0.00501 -0.00014 0.15896 52 7 H 1S -0.04284 -0.07927 0.00315 0.01186 0.00315 53 2S -0.08781 -0.11046 0.00885 0.02651 0.00883 54 8 O 1S 0.01123 0.00725 -0.00279 -0.00197 0.01283 55 2S -0.02517 -0.01490 0.00880 0.00720 -0.02691 56 2PX 0.00187 0.02334 -0.02793 -0.05718 0.01031 57 2PY -0.01428 -0.03431 0.02038 0.04583 0.02050 58 2PZ -0.06400 -0.11732 -0.00861 0.00704 0.05196 59 3S -0.05212 -0.03214 0.01005 -0.00118 -0.06290 60 3PX 0.01064 0.03143 -0.02086 -0.04128 -0.00198 61 3PY -0.00656 -0.02006 0.01409 0.02974 0.01344 62 3PZ -0.05257 -0.08479 -0.00674 0.00664 0.04012 63 4XX 0.00087 -0.00049 -0.00019 0.00011 0.00263 64 4YY 0.00015 -0.00211 0.00068 0.00223 0.00078 65 4ZZ 0.00490 0.00625 -0.00004 -0.00076 0.00410 66 4XY 0.00128 0.00065 0.00091 -0.00028 0.00297 67 4XZ 0.00491 0.00411 -0.00087 -0.00097 0.00342 68 4YZ 0.00201 -0.00132 0.00058 0.00074 0.00327 69 9 O 1S 0.01123 0.00725 0.01282 0.01379 -0.00279 70 2S -0.02517 -0.01490 -0.02690 -0.02820 0.00880 71 2PX 0.00186 0.02333 0.01029 0.00388 -0.02792 72 2PY 0.01431 0.03436 -0.02050 -0.02781 -0.02038 73 2PZ -0.06398 -0.11730 0.05198 0.09371 -0.00864 74 3S -0.05213 -0.03214 -0.06288 -0.05495 0.01004 75 3PX 0.01064 0.03142 -0.00199 -0.01335 -0.02085 76 3PY 0.00659 0.02010 -0.01344 -0.01585 -0.01409 77 3PZ -0.05255 -0.08478 0.04014 0.06767 -0.00676 78 4XX 0.00087 -0.00049 0.00263 0.00065 -0.00019 79 4YY 0.00015 -0.00212 0.00078 0.00208 0.00068 80 4ZZ 0.00490 0.00625 0.00410 0.00237 -0.00004 81 4XY -0.00129 -0.00065 -0.00297 -0.00282 -0.00091 82 4XZ 0.00491 0.00411 0.00342 0.00108 -0.00087 83 4YZ -0.00201 0.00132 -0.00327 -0.00477 -0.00058 84 10 C 1S 0.00050 0.00031 -0.00109 -0.00149 -0.00026 85 2S 0.00107 0.00287 0.00302 0.00770 -0.00090 86 2PX -0.00438 0.01397 -0.02317 -0.03344 0.01476 87 2PY 0.00074 0.00267 0.00385 0.00296 -0.00168 88 2PZ 0.00112 -0.00044 0.00498 -0.00293 -0.00641 89 3S -0.00792 -0.01360 0.00798 0.00758 0.00978 90 3PX -0.00603 0.00449 -0.01782 -0.02039 0.01278 91 3PY 0.00033 0.00106 0.01075 0.01381 -0.00787 92 3PZ 0.00600 0.00649 0.00166 0.00011 -0.00834 93 4XX 0.00017 0.00001 0.00048 0.00043 -0.00030 94 4YY 0.00029 0.00042 0.00024 0.00047 -0.00033 95 4ZZ 0.00050 0.00117 -0.00076 -0.00211 0.00053 96 4XY 0.00017 -0.00023 -0.00114 -0.00285 0.00141 97 4XZ -0.00019 -0.00015 0.00097 0.00166 -0.00031 98 4YZ 0.00001 0.00039 0.00011 -0.00013 -0.00024 99 11 C 1S 0.00050 0.00031 -0.00026 -0.00046 -0.00109 100 2S 0.00106 0.00287 -0.00090 -0.00317 0.00302 101 2PX -0.00437 0.01398 0.01477 0.04094 -0.02315 102 2PY -0.00073 -0.00267 0.00167 0.01068 -0.00383 103 2PZ 0.00111 -0.00044 -0.00642 -0.01043 0.00499 104 3S -0.00791 -0.01358 0.00977 0.01500 0.00794 105 3PX -0.00602 0.00450 0.01278 0.03175 -0.01781 106 3PY -0.00032 -0.00105 0.00786 0.01638 -0.01074 107 3PZ 0.00599 0.00647 -0.00834 -0.01832 0.00168 108 4XX 0.00017 0.00001 -0.00030 -0.00041 0.00048 109 4YY 0.00029 0.00042 -0.00033 -0.00052 0.00024 110 4ZZ 0.00050 0.00117 0.00053 0.00087 -0.00076 111 4XY -0.00017 0.00023 -0.00141 -0.00233 0.00114 112 4XZ -0.00019 -0.00015 -0.00031 -0.00077 0.00097 113 4YZ -0.00001 -0.00039 0.00024 -0.00015 -0.00011 114 12 C 1S -0.00090 -0.00194 -0.00232 -0.00405 0.00589 115 2S 0.00132 0.00386 0.00538 0.00722 -0.01361 116 2PX 0.00533 0.01250 0.01954 0.03567 -0.02038 117 2PY 0.00104 0.00334 0.00855 0.01618 -0.00124 118 2PZ -0.00240 -0.00852 -0.01188 -0.03080 0.02039 119 3S 0.01209 0.02084 0.00795 0.00730 -0.02746 120 3PX 0.00159 0.00653 0.02139 0.03646 -0.02253 121 3PY 0.00876 0.01474 -0.00249 -0.00297 -0.01068 122 3PZ -0.00403 -0.00779 -0.01045 -0.02163 0.00693 123 4XX -0.00031 -0.00056 0.00033 0.00129 0.00073 124 4YY -0.00002 -0.00005 -0.00020 -0.00042 -0.00118 125 4ZZ 0.00003 -0.00026 -0.00034 -0.00109 0.00145 126 4XY -0.00004 0.00022 -0.00021 -0.00013 -0.00043 127 4XZ -0.00001 0.00094 0.00086 0.00197 -0.00289 128 4YZ -0.00002 -0.00021 0.00012 0.00006 0.00033 129 13 C 1S 0.00011 -0.00052 -0.00055 -0.00210 0.00421 130 2S 0.00010 0.00167 0.00177 0.00548 -0.00921 131 2PX -0.00003 0.00244 0.00018 0.00031 -0.01301 132 2PY -0.00019 -0.00261 -0.00125 -0.00297 0.00258 133 2PZ -0.00255 -0.00161 0.00333 0.01128 0.00493 134 3S -0.00594 -0.00472 0.00835 0.02173 -0.02192 135 3PX -0.00051 0.00074 -0.00247 -0.00375 -0.00374 136 3PY 0.00054 -0.00161 -0.00017 -0.00075 0.00555 137 3PZ -0.00587 -0.00809 0.00378 0.00921 0.01038 138 4XX 0.00010 0.00038 0.00117 0.00199 -0.00003 139 4YY -0.00005 -0.00008 -0.00054 -0.00065 0.00008 140 4ZZ -0.00019 -0.00058 -0.00040 -0.00129 0.00030 141 4XY -0.00003 -0.00004 -0.00033 0.00003 0.00049 142 4XZ 0.00000 0.00012 0.00018 0.00048 -0.00093 143 4YZ 0.00018 0.00031 0.00017 -0.00043 -0.00025 144 14 C 1S 0.00011 -0.00052 0.00421 0.00015 -0.00055 145 2S 0.00010 0.00167 -0.00921 -0.00447 0.00176 146 2PX -0.00004 0.00244 -0.01301 0.00105 0.00018 147 2PY 0.00019 0.00261 -0.00258 0.00322 0.00125 148 2PZ -0.00255 -0.00161 0.00493 -0.01333 0.00333 149 3S -0.00596 -0.00474 -0.02192 -0.01600 0.00836 150 3PX -0.00052 0.00072 -0.00374 0.00226 -0.00246 151 3PY -0.00054 0.00161 -0.00556 0.00098 0.00016 152 3PZ -0.00588 -0.00810 0.01039 0.00217 0.00378 153 4XX 0.00010 0.00038 -0.00003 -0.00259 0.00117 154 4YY -0.00005 -0.00008 0.00008 0.00051 -0.00054 155 4ZZ -0.00019 -0.00058 0.00030 0.00254 -0.00040 156 4XY 0.00003 0.00004 -0.00049 0.00004 0.00033 157 4XZ 0.00000 0.00012 -0.00093 -0.00077 0.00018 158 4YZ -0.00018 -0.00031 0.00025 -0.00041 -0.00017 159 15 C 1S -0.00090 -0.00194 0.00590 0.00656 -0.00232 160 2S 0.00132 0.00386 -0.01362 -0.01227 0.00538 161 2PX 0.00532 0.01249 -0.02038 -0.04794 0.01952 162 2PY -0.00104 -0.00334 0.00124 0.01065 -0.00855 163 2PZ -0.00240 -0.00852 0.02040 0.04127 -0.01187 164 3S 0.01211 0.02087 -0.02751 -0.03280 0.00795 165 3PX 0.00158 0.00651 -0.02254 -0.04294 0.02138 166 3PY -0.00877 -0.01476 0.01070 0.01628 0.00249 167 3PZ -0.00403 -0.00779 0.00693 0.02357 -0.01045 168 4XX -0.00031 -0.00056 0.00073 -0.00068 0.00033 169 4YY -0.00002 -0.00005 -0.00119 -0.00045 -0.00020 170 4ZZ 0.00003 -0.00026 0.00145 0.00205 -0.00034 171 4XY 0.00004 -0.00022 0.00043 0.00066 0.00021 172 4XZ -0.00001 0.00094 -0.00289 -0.00206 0.00086 173 4YZ 0.00002 0.00021 -0.00033 -0.00100 -0.00012 174 16 H 1S 0.00013 0.00523 -0.00203 -0.00887 0.00125 175 2S 0.00040 0.00336 -0.00329 -0.01223 0.00342 176 17 H 1S 0.00013 0.00523 0.00126 0.00406 -0.00203 177 2S 0.00040 0.00337 0.00342 0.00957 -0.00329 178 18 H 1S 0.00047 0.00051 -0.00200 -0.00474 -0.00755 179 2S 0.00154 0.00165 -0.00899 -0.01453 -0.00512 180 19 H 1S 0.00037 0.00003 -0.00222 -0.00825 -0.00266 181 2S -0.00304 -0.00685 -0.00346 -0.01427 0.01259 182 20 H 1S 0.00038 0.00003 -0.00266 0.01601 -0.00222 183 2S -0.00304 -0.00685 0.01259 0.03128 -0.00346 184 21 H 1S 0.00047 0.00051 -0.00756 -0.00285 -0.00200 185 2S 0.00154 0.00165 -0.00513 0.00157 -0.00900 186 22 H 1S 0.00041 0.00114 0.00330 -0.00996 0.00274 187 2S 0.00366 0.00551 0.00436 -0.01571 0.00043 188 23 H 1S 0.00042 0.00114 0.00274 0.00831 0.00330 189 2S 0.00366 0.00552 0.00043 0.00475 0.00436 51 52 53 54 55 51 2S 0.14250 52 7 H 1S 0.01184 0.22403 53 2S 0.02648 0.19016 0.21154 54 8 O 1S 0.01380 0.00801 0.00101 2.07561 55 2S -0.02821 -0.02062 -0.00592 -0.17779 0.50274 56 2PX 0.00393 -0.06404 -0.12383 -0.00637 0.01604 57 2PY 0.02781 -0.01288 -0.03430 0.03935 -0.07421 58 2PZ 0.09365 0.05214 0.13122 -0.01471 0.02192 59 3S -0.05499 -0.03254 0.00351 -0.24632 0.59436 60 3PX -0.01332 -0.05656 -0.09828 -0.00456 0.01076 61 3PY 0.01585 -0.00787 -0.02125 0.02577 -0.04953 62 3PZ 0.06762 0.04854 0.10792 -0.01065 0.01631 63 4XX 0.00065 0.00536 0.00406 -0.01619 -0.00080 64 4YY 0.00208 -0.00056 -0.00325 -0.01262 -0.00842 65 4ZZ 0.00237 -0.00300 -0.00389 -0.01277 -0.00780 66 4XY 0.00282 0.00115 -0.00318 -0.00166 0.00377 67 4XZ 0.00108 -0.00170 -0.00187 -0.00340 0.00727 68 4YZ 0.00476 -0.00048 0.00198 -0.00109 0.00217 69 9 O 1S -0.00197 0.00801 0.00100 0.00077 -0.00160 70 2S 0.00720 -0.02061 -0.00591 -0.00160 0.00453 71 2PX -0.05716 -0.06403 -0.12382 -0.00910 0.01812 72 2PY -0.04585 0.01287 0.03426 -0.01111 0.02882 73 2PZ 0.00699 0.05214 0.13124 -0.00310 0.00331 74 3S -0.00119 -0.03252 0.00353 -0.01102 0.02309 75 3PX -0.04127 -0.05656 -0.09827 -0.01177 0.02561 76 3PY -0.02975 0.00786 0.02122 -0.00498 0.01320 77 3PZ 0.00660 0.04854 0.10793 -0.00397 0.00694 78 4XX 0.00011 0.00535 0.00406 0.00000 0.00009 79 4YY 0.00223 -0.00056 -0.00324 0.00031 -0.00108 80 4ZZ -0.00076 -0.00300 -0.00389 -0.00004 0.00050 81 4XY 0.00028 -0.00115 0.00318 0.00099 -0.00234 82 4XZ -0.00097 -0.00170 -0.00187 0.00039 -0.00093 83 4YZ -0.00074 0.00049 -0.00198 0.00056 -0.00137 84 10 C 1S -0.00046 -0.00043 -0.00064 0.00017 0.00030 85 2S -0.00318 -0.00223 -0.00290 -0.00032 -0.00040 86 2PX 0.04093 0.00289 0.02270 -0.00064 0.00314 87 2PY -0.01071 -0.00129 -0.00476 -0.00007 -0.00067 88 2PZ -0.01041 -0.00121 -0.01122 0.00055 -0.00034 89 3S 0.01502 0.00698 0.01047 -0.00149 0.00640 90 3PX 0.03174 0.00701 0.02742 -0.00036 0.00155 91 3PY -0.01641 -0.00194 -0.00601 -0.00011 -0.00105 92 3PZ -0.01833 -0.00765 -0.02105 0.00205 -0.00568 93 4XX -0.00041 0.00009 0.00026 0.00009 -0.00030 94 4YY -0.00052 -0.00041 -0.00060 0.00005 -0.00012 95 4ZZ 0.00087 -0.00097 -0.00196 -0.00009 0.00025 96 4XY 0.00232 -0.00025 -0.00113 -0.00039 0.00091 97 4XZ -0.00077 0.00031 0.00089 -0.00001 -0.00006 98 4YZ 0.00015 -0.00007 0.00011 0.00016 -0.00020 99 11 C 1S -0.00149 -0.00043 -0.00064 -0.00016 0.00099 100 2S 0.00769 -0.00223 -0.00289 0.00196 -0.00334 101 2PX -0.03342 0.00289 0.02268 0.00627 -0.01489 102 2PY -0.00293 0.00129 0.00475 -0.00032 0.00050 103 2PZ -0.00291 -0.00121 -0.01121 -0.00258 0.00318 104 3S 0.00753 0.00697 0.01044 0.00144 -0.00728 105 3PX -0.02038 0.00701 0.02740 0.00170 -0.00500 106 3PY -0.01380 0.00193 0.00598 -0.00117 0.00105 107 3PZ 0.00015 -0.00764 -0.02101 -0.00120 0.00430 108 4XX 0.00043 0.00009 0.00026 0.00003 0.00029 109 4YY 0.00047 -0.00041 -0.00060 0.00028 -0.00039 110 4ZZ -0.00211 -0.00097 -0.00196 0.00067 -0.00127 111 4XY 0.00285 0.00025 0.00113 -0.00019 0.00052 112 4XZ 0.00166 0.00031 0.00089 -0.00018 0.00032 113 4YZ 0.00013 0.00007 -0.00011 0.00005 0.00006 114 12 C 1S 0.00655 0.00153 0.00193 -0.00086 0.00267 115 2S -0.01225 -0.00249 -0.00161 0.00337 -0.00668 116 2PX -0.04792 -0.01279 -0.02778 0.01006 -0.02194 117 2PY -0.01065 -0.00197 -0.00338 0.00119 -0.00203 118 2PZ 0.04124 0.00486 0.00985 -0.00238 0.00741 119 3S -0.03272 -0.01618 -0.02881 0.00143 0.00392 120 3PX -0.04294 -0.00531 -0.01289 0.00263 -0.00682 121 3PY -0.01624 -0.01052 -0.01945 -0.00207 0.00694 122 3PZ 0.02356 0.00920 0.01837 -0.00641 0.01293 123 4XX -0.00068 0.00061 0.00067 0.00006 -0.00008 124 4YY -0.00045 -0.00012 0.00015 0.00031 -0.00072 125 4ZZ 0.00205 -0.00010 -0.00040 0.00003 -0.00014 126 4XY -0.00066 -0.00014 -0.00043 0.00009 -0.00028 127 4XZ -0.00206 0.00018 0.00174 0.00002 -0.00003 128 4YZ 0.00099 0.00016 0.00048 -0.00011 0.00026 129 13 C 1S 0.00015 -0.00114 -0.00344 0.00044 -0.00137 130 2S -0.00447 0.00218 0.00717 -0.00157 0.00300 131 2PX 0.00106 0.00313 0.01061 -0.00371 0.00679 132 2PY -0.00321 0.00017 -0.00033 0.00109 -0.00234 133 2PZ -0.01333 0.00208 0.00671 0.00111 -0.00124 134 3S -0.01602 0.01395 0.03202 -0.00155 -0.00301 135 3PX 0.00226 0.00033 0.00212 -0.00042 -0.00192 136 3PY -0.00099 -0.00268 -0.00670 0.00367 -0.00816 137 3PZ 0.00216 0.00683 0.01306 -0.00071 0.00096 138 4XX -0.00259 -0.00083 -0.00196 0.00051 -0.00101 139 4YY 0.00051 0.00030 0.00080 -0.00008 0.00029 140 4ZZ 0.00254 0.00070 0.00139 -0.00048 0.00113 141 4XY -0.00004 0.00000 -0.00004 0.00014 -0.00024 142 4XZ -0.00077 0.00014 0.00051 -0.00004 -0.00002 143 4YZ 0.00041 -0.00026 -0.00047 0.00009 -0.00023 144 14 C 1S -0.00210 -0.00115 -0.00345 0.00015 -0.00021 145 2S 0.00548 0.00218 0.00717 0.00042 -0.00070 146 2PX 0.00032 0.00313 0.01062 0.00037 -0.00066 147 2PY 0.00297 -0.00017 0.00033 0.00041 -0.00025 148 2PZ 0.01127 0.00208 0.00672 -0.00059 0.00108 149 3S 0.02175 0.01397 0.03208 -0.00489 0.01225 150 3PX -0.00374 0.00034 0.00215 -0.00124 0.00373 151 3PY 0.00075 0.00268 0.00669 0.00169 -0.00436 152 3PZ 0.00922 0.00685 0.01309 -0.00039 0.00091 153 4XX 0.00199 -0.00083 -0.00196 -0.00012 0.00034 154 4YY -0.00065 0.00030 0.00080 0.00003 -0.00012 155 4ZZ -0.00129 0.00070 0.00139 0.00011 -0.00034 156 4XY -0.00003 0.00000 0.00004 0.00017 -0.00034 157 4XZ 0.00048 0.00015 0.00051 -0.00006 0.00013 158 4YZ 0.00043 0.00026 0.00047 -0.00003 -0.00002 159 15 C 1S -0.00405 0.00153 0.00193 0.00002 -0.00038 160 2S 0.00722 -0.00249 -0.00161 -0.00145 0.00284 161 2PX 0.03564 -0.01279 -0.02778 -0.00290 0.00860 162 2PY -0.01618 0.00198 0.00339 0.00133 -0.00305 163 2PZ -0.03079 0.00486 0.00984 0.00101 -0.00526 164 3S 0.00730 -0.01621 -0.02886 0.00457 -0.01157 165 3PX 0.03644 -0.00529 -0.01285 -0.00208 0.00613 166 3PY 0.00298 0.01054 0.01948 -0.00260 0.00614 167 3PZ -0.02162 0.00921 0.01837 0.00092 -0.00468 168 4XX 0.00129 0.00061 0.00067 -0.00012 0.00034 169 4YY -0.00042 -0.00012 0.00015 -0.00012 0.00020 170 4ZZ -0.00109 -0.00010 -0.00040 -0.00010 0.00019 171 4XY 0.00013 0.00014 0.00043 -0.00009 0.00022 172 4XZ 0.00197 0.00018 0.00175 -0.00001 -0.00001 173 4YZ -0.00006 -0.00016 -0.00049 0.00003 0.00002 174 16 H 1S 0.00406 -0.00125 -0.00257 -0.00024 0.00104 175 2S 0.00957 0.00030 0.00182 -0.00051 0.00232 176 17 H 1S -0.00887 -0.00125 -0.00257 0.00130 -0.00406 177 2S -0.01224 0.00029 0.00180 -0.00056 -0.00094 178 18 H 1S -0.00283 -0.00109 -0.00069 0.00124 -0.00260 179 2S 0.00158 -0.00100 -0.00060 -0.00308 0.00677 180 19 H 1S 0.01601 0.00165 0.00327 -0.00258 0.00478 181 2S 0.03128 0.00413 0.00566 -0.00236 0.00441 182 20 H 1S -0.00825 0.00165 0.00326 0.00093 -0.00183 183 2S -0.01426 0.00413 0.00565 0.00141 -0.00309 184 21 H 1S -0.00474 -0.00109 -0.00069 0.00034 -0.00088 185 2S -0.01453 -0.00100 -0.00061 0.00124 -0.00302 186 22 H 1S 0.00830 -0.00322 -0.00781 -0.00084 0.00221 187 2S 0.00474 -0.01109 -0.02543 -0.00167 0.00459 188 23 H 1S -0.00996 -0.00322 -0.00781 0.00282 -0.00546 189 2S -0.01571 -0.01109 -0.02543 0.00487 -0.01001 56 57 58 59 60 56 2PX 0.61893 57 2PY -0.05180 0.66751 58 2PZ -0.12922 -0.00029 0.74390 59 3S 0.01673 -0.21227 0.11198 0.76058 60 3PX 0.37210 -0.06145 -0.14989 0.01073 0.23556 61 3PY -0.05980 0.42594 -0.00059 -0.13522 -0.05349 62 3PZ -0.13511 -0.00848 0.49385 0.07645 -0.12929 63 4XX -0.00625 -0.00495 0.00255 -0.00067 -0.00335 64 4YY -0.00035 0.04102 0.00095 -0.01783 -0.00225 65 4ZZ 0.00492 -0.00627 -0.01858 -0.01079 0.00471 66 4XY 0.02715 -0.00461 -0.00501 0.00352 0.01606 67 4XZ -0.00842 0.00122 -0.00375 0.00701 -0.00438 68 4YZ -0.00342 -0.00831 0.02954 0.00676 -0.00422 69 9 O 1S -0.00910 0.01112 -0.00310 -0.01102 -0.01177 70 2S 0.01811 -0.02882 0.00331 0.02309 0.02561 71 2PX 0.00970 0.00654 -0.01634 0.07517 0.02096 72 2PY -0.00656 0.13503 0.00428 0.06161 -0.00495 73 2PZ -0.01634 -0.00425 -0.01309 0.01894 -0.01553 74 3S 0.07517 -0.06163 0.01891 0.06984 0.06312 75 3PX 0.02095 0.00493 -0.01553 0.06312 0.02446 76 3PY -0.01230 0.10394 0.00626 0.03225 -0.00923 77 3PZ -0.00999 -0.00408 -0.01047 0.01410 -0.01258 78 4XX -0.00255 -0.00359 -0.00261 0.00030 -0.00108 79 4YY 0.00115 0.00255 -0.00063 -0.00505 0.00019 80 4ZZ -0.00203 -0.00080 -0.00135 0.00033 -0.00127 81 4XY -0.00158 -0.00246 0.00155 -0.00364 -0.00127 82 4XZ 0.00036 -0.00261 -0.00268 -0.00163 0.00074 83 4YZ 0.00055 -0.00314 0.00083 -0.00165 0.00027 84 10 C 1S 0.00062 0.00034 -0.00117 -0.00277 0.00096 85 2S 0.00050 -0.00148 0.00070 0.00563 -0.00147 86 2PX -0.02010 -0.00168 0.02976 -0.00738 -0.01785 87 2PY 0.00058 0.00222 -0.00333 0.00387 0.00061 88 2PZ 0.01190 -0.00108 -0.01575 -0.00662 0.01389 89 3S -0.00855 0.00835 -0.01133 0.00586 -0.00559 90 3PX -0.02172 -0.00127 0.03546 -0.00153 -0.02053 91 3PY 0.00219 0.00103 0.00039 0.00014 0.00227 92 3PZ 0.01805 -0.00502 -0.01217 -0.00464 0.01530 93 4XX -0.00010 -0.00007 -0.00015 -0.00071 0.00000 94 4YY 0.00069 -0.00036 -0.00069 -0.00057 0.00055 95 4ZZ 0.00045 0.00042 -0.00152 0.00027 0.00055 96 4XY -0.00128 0.00035 0.00076 0.00184 -0.00063 97 4XZ -0.00034 -0.00013 0.00058 -0.00001 -0.00044 98 4YZ 0.00087 -0.00017 -0.00064 -0.00139 0.00081 99 11 C 1S -0.00075 0.00049 -0.00063 -0.00252 0.00044 100 2S 0.01199 -0.00001 -0.01547 -0.00866 0.00849 101 2PX 0.02455 -0.00755 -0.01403 -0.03771 0.01225 102 2PY -0.00147 -0.00365 0.00533 0.00003 -0.00192 103 2PZ -0.00915 0.00454 -0.00170 0.02599 -0.00781 104 3S -0.02295 0.00488 0.05104 -0.00296 -0.01866 105 3PX 0.00605 -0.01112 0.00747 -0.01929 -0.00007 106 3PY -0.00430 -0.00433 0.01532 0.00177 -0.00417 107 3PZ 0.01171 0.00845 -0.03935 0.00850 0.01152 108 4XX -0.00189 0.00082 0.00109 0.00055 -0.00131 109 4YY 0.00082 0.00040 -0.00148 -0.00028 0.00044 110 4ZZ 0.00346 0.00045 -0.00451 -0.00241 0.00271 111 4XY -0.00193 0.00018 0.00238 0.00047 -0.00153 112 4XZ -0.00084 -0.00034 0.00090 0.00121 -0.00093 113 4YZ 0.00022 -0.00009 0.00001 -0.00080 0.00048 114 12 C 1S -0.00888 -0.00038 0.00866 0.00060 -0.00484 115 2S 0.01755 -0.00093 -0.01316 -0.01743 0.01408 116 2PX 0.06628 -0.00083 -0.06212 -0.05586 0.05226 117 2PY 0.01290 -0.00423 -0.01558 -0.00873 0.01128 118 2PZ -0.02472 0.00145 0.02922 0.00521 -0.01698 119 3S 0.04863 0.02110 -0.09205 -0.02037 0.04101 120 3PX 0.04552 -0.01177 -0.03829 -0.02383 0.03457 121 3PY 0.02803 -0.00716 -0.05299 0.00111 0.02401 122 3PZ -0.03115 -0.01289 0.04298 0.02505 -0.02364 123 4XX -0.00327 -0.00016 0.00250 -0.00019 -0.00191 124 4YY 0.00077 0.00000 0.00015 -0.00078 0.00033 125 4ZZ -0.00034 0.00011 0.00078 0.00104 -0.00043 126 4XY 0.00102 0.00006 -0.00019 -0.00071 0.00084 127 4XZ 0.00068 -0.00041 -0.00165 -0.00046 0.00008 128 4YZ -0.00025 -0.00032 0.00033 -0.00033 -0.00012 129 13 C 1S 0.00296 0.00165 0.00003 -0.00055 0.00206 130 2S -0.01008 0.00188 -0.00151 0.01055 -0.00959 131 2PX -0.01532 -0.00018 0.00340 0.02855 -0.01531 132 2PY 0.00092 0.00206 0.00211 -0.00687 -0.00032 133 2PZ 0.00049 -0.00204 0.00840 -0.01185 0.00167 134 3S -0.01340 -0.03548 0.03272 0.01108 -0.01573 135 3PX 0.00449 -0.01303 0.00612 0.01173 -0.00003 136 3PY 0.01167 0.00111 -0.00410 -0.01351 0.00815 137 3PZ -0.01570 -0.00290 0.03340 -0.00008 -0.01212 138 4XX 0.00386 0.00036 -0.00241 -0.00311 0.00320 139 4YY -0.00161 0.00047 0.00108 0.00022 -0.00123 140 4ZZ -0.00363 0.00057 0.00235 0.00269 -0.00273 141 4XY 0.00018 -0.00002 0.00008 -0.00112 0.00027 142 4XZ -0.00019 -0.00045 0.00013 0.00008 -0.00015 143 4YZ 0.00050 0.00027 -0.00117 -0.00005 0.00031 144 14 C 1S 0.00394 -0.00083 -0.00361 -0.00062 0.00366 145 2S -0.00729 -0.00074 0.00760 -0.00499 -0.00588 146 2PX -0.00858 0.00008 0.00808 -0.00697 -0.00780 147 2PY 0.00459 -0.00242 -0.00167 -0.00506 0.00547 148 2PZ -0.00521 0.00214 0.00526 0.00339 -0.00518 149 3S -0.03594 0.01184 0.03079 0.01358 -0.02876 150 3PX -0.00296 0.00707 -0.00083 0.00143 -0.00213 151 3PY 0.00522 -0.00815 0.00402 -0.00752 0.00357 152 3PZ -0.00688 0.00425 0.00185 0.00147 -0.00617 153 4XX 0.00105 0.00003 -0.00118 0.00070 0.00108 154 4YY -0.00047 -0.00019 0.00025 -0.00016 -0.00051 155 4ZZ -0.00047 -0.00049 0.00073 -0.00058 -0.00048 156 4XY 0.00025 -0.00005 0.00016 -0.00126 0.00023 157 4XZ -0.00064 0.00020 0.00038 0.00016 -0.00058 158 4YZ -0.00013 -0.00009 0.00034 0.00041 -0.00025 159 15 C 1S 0.00122 -0.00049 -0.00102 0.00101 0.00035 160 2S -0.00718 0.00170 0.00621 0.00704 -0.00721 161 2PX -0.00222 0.00767 -0.00801 0.01486 0.00157 162 2PY 0.00519 -0.00657 0.00390 -0.00944 0.00442 163 2PZ 0.00201 -0.00397 0.00418 0.00562 -0.00312 164 3S 0.01284 -0.00841 -0.00226 -0.00786 0.00783 165 3PX -0.00675 0.00804 0.00041 0.01127 -0.00338 166 3PY -0.01519 -0.00077 0.01154 0.00441 -0.01145 167 3PZ 0.00522 -0.00886 0.00889 0.00204 -0.00045 168 4XX -0.00028 0.00028 -0.00064 -0.00003 0.00008 169 4YY -0.00017 -0.00052 0.00105 0.00004 -0.00017 170 4ZZ 0.00013 0.00023 -0.00054 0.00037 0.00021 171 4XY -0.00113 0.00053 0.00061 0.00019 -0.00088 172 4XZ -0.00181 -0.00036 0.00292 -0.00034 -0.00171 173 4YZ 0.00051 -0.00004 -0.00067 -0.00034 0.00056 174 16 H 1S 0.00036 -0.00029 -0.00077 -0.00178 0.00173 175 2S -0.00181 0.00247 -0.00435 -0.00258 0.00069 176 17 H 1S 0.00786 0.00130 -0.01334 0.00049 0.00364 177 2S -0.00136 -0.00568 0.00823 0.00858 -0.00376 178 18 H 1S 0.00526 0.00239 -0.00185 -0.00516 0.00310 179 2S 0.00001 -0.01303 0.00162 0.01141 -0.00017 180 19 H 1S -0.01275 0.00189 0.00315 0.01924 -0.01151 181 2S -0.02355 0.00791 0.02459 0.01851 -0.01923 182 20 H 1S -0.00017 -0.00170 0.00091 -0.00730 0.00048 183 2S 0.00322 -0.00048 -0.00476 -0.00845 0.00270 184 21 H 1S 0.00065 -0.00349 0.00570 -0.00296 0.00010 185 2S 0.00816 -0.00103 -0.00003 -0.00581 0.00565 186 22 H 1S 0.00346 0.00090 -0.00468 0.00625 0.00396 187 2S 0.01451 0.00448 -0.02098 0.01139 0.01388 188 23 H 1S 0.01672 -0.00082 -0.00972 -0.02004 0.01460 189 2S 0.04162 -0.00278 -0.02839 -0.02790 0.03392 61 62 63 64 65 61 3PY 0.27448 62 3PZ -0.00440 0.33563 63 4XX -0.00252 0.00186 0.00074 64 4YY 0.02579 -0.00022 -0.00028 0.00293 65 4ZZ -0.00415 -0.01186 0.00002 -0.00029 0.00115 66 4XY -0.00408 -0.00536 -0.00009 -0.00013 0.00025 67 4XZ 0.00132 -0.00179 0.00011 -0.00005 0.00011 68 4YZ -0.00516 0.01899 0.00027 -0.00043 -0.00061 69 9 O 1S 0.00498 -0.00397 0.00000 0.00031 -0.00004 70 2S -0.01321 0.00694 0.00009 -0.00108 0.00051 71 2PX 0.01227 -0.00998 -0.00255 0.00115 -0.00203 72 2PY 0.10394 0.00410 0.00359 -0.00255 0.00080 73 2PZ -0.00623 -0.01048 -0.00261 -0.00063 -0.00135 74 3S -0.03226 0.01408 0.00030 -0.00505 0.00033 75 3PX 0.00921 -0.01257 -0.00108 0.00019 -0.00127 76 3PY 0.07743 0.00648 0.00177 -0.00042 0.00037 77 3PZ -0.00646 -0.00570 -0.00182 -0.00089 -0.00048 78 4XX -0.00177 -0.00182 0.00036 -0.00033 0.00001 79 4YY 0.00042 -0.00089 -0.00033 0.00088 -0.00023 80 4ZZ -0.00037 -0.00048 0.00001 -0.00023 0.00030 81 4XY -0.00200 0.00105 -0.00004 -0.00016 0.00004 82 4XZ -0.00161 -0.00199 0.00003 -0.00012 0.00017 83 4YZ -0.00232 0.00130 -0.00004 -0.00005 0.00001 84 10 C 1S -0.00088 -0.00123 0.00038 0.00014 0.00034 85 2S 0.00020 0.00051 -0.00036 -0.00032 -0.00016 86 2PX -0.00991 0.03373 -0.00242 -0.00037 0.00314 87 2PY 0.00307 -0.00487 0.00028 -0.00024 -0.00064 88 2PZ 0.00115 -0.01601 0.00143 0.00065 -0.00098 89 3S 0.00722 -0.00619 -0.00044 0.00061 -0.00002 90 3PX -0.00687 0.03492 -0.00213 -0.00047 0.00210 91 3PY 0.00143 -0.00290 0.00082 -0.00010 -0.00084 92 3PZ -0.00110 -0.01451 0.00124 0.00001 -0.00107 93 4XX -0.00011 -0.00016 0.00003 0.00001 -0.00001 94 4YY -0.00039 -0.00043 0.00000 0.00000 0.00005 95 4ZZ 0.00036 -0.00104 -0.00003 0.00003 0.00005 96 4XY 0.00066 0.00052 -0.00005 0.00008 -0.00003 97 4XZ -0.00009 0.00047 -0.00001 -0.00003 -0.00001 98 4YZ -0.00040 -0.00035 0.00004 0.00002 0.00007 99 11 C 1S -0.00029 -0.00024 0.00010 -0.00004 -0.00010 100 2S -0.00156 -0.00917 -0.00042 0.00018 0.00126 101 2PX -0.01624 -0.00682 0.00075 -0.00183 0.00154 102 2PY -0.00301 0.00427 0.00008 -0.00015 -0.00018 103 2PZ 0.01027 -0.00548 -0.00040 -0.00016 -0.00168 104 3S 0.00432 0.03325 0.00091 0.00034 -0.00145 105 3PX -0.01576 0.00945 0.00020 -0.00150 0.00106 106 3PY -0.00374 0.01006 0.00041 -0.00035 -0.00060 107 3PZ 0.00897 -0.02899 -0.00044 0.00067 0.00020 108 4XX 0.00067 0.00086 -0.00003 0.00004 -0.00004 109 4YY 0.00032 -0.00085 -0.00010 0.00003 0.00006 110 4ZZ 0.00014 -0.00364 0.00012 0.00001 0.00005 111 4XY -0.00013 0.00237 -0.00017 0.00003 0.00013 112 4XZ -0.00014 0.00098 -0.00017 -0.00002 0.00009 113 4YZ -0.00010 -0.00001 0.00007 0.00007 -0.00001 114 12 C 1S 0.00011 0.00749 -0.00003 0.00025 0.00030 115 2S -0.00344 -0.00983 0.00044 0.00059 0.00092 116 2PX -0.00648 -0.05300 0.00442 -0.00045 -0.00040 117 2PY -0.00474 -0.01507 0.00134 -0.00067 0.00036 118 2PZ 0.00071 0.02889 -0.00168 0.00094 0.00115 119 3S 0.00962 -0.06525 0.00032 0.00178 0.00200 120 3PX -0.01155 -0.03396 0.00300 -0.00115 -0.00059 121 3PY -0.00611 -0.03852 0.00034 -0.00060 0.00102 122 3PZ -0.00744 0.03639 -0.00159 -0.00051 0.00014 123 4XX 0.00012 0.00158 0.00023 -0.00007 -0.00017 124 4YY -0.00010 0.00028 -0.00008 0.00004 0.00001 125 4ZZ 0.00035 0.00031 -0.00007 -0.00002 -0.00003 126 4XY -0.00010 -0.00031 0.00008 -0.00001 -0.00003 127 4XZ -0.00086 -0.00070 -0.00016 -0.00008 0.00015 128 4YZ -0.00035 0.00054 -0.00002 0.00002 0.00008 129 13 C 1S 0.00172 -0.00059 0.00012 -0.00010 -0.00034 130 2S 0.00106 -0.00080 -0.00090 -0.00042 -0.00011 131 2PX 0.00127 0.00060 -0.00191 -0.00058 -0.00008 132 2PY 0.00053 0.00217 0.00015 0.00020 -0.00015 133 2PZ -0.00237 0.00828 0.00081 0.00036 0.00070 134 3S -0.02544 0.02358 -0.00072 -0.00274 -0.00033 135 3PX -0.00761 0.00189 -0.00083 -0.00091 -0.00005 136 3PY 0.00039 -0.00477 0.00053 0.00032 -0.00009 137 3PZ -0.00170 0.02471 0.00058 -0.00001 -0.00031 138 4XX 0.00004 -0.00227 0.00032 0.00003 -0.00004 139 4YY 0.00027 0.00116 -0.00008 0.00004 0.00002 140 4ZZ 0.00060 0.00196 -0.00019 0.00003 -0.00001 141 4XY -0.00008 0.00018 0.00006 0.00001 0.00001 142 4XZ -0.00037 0.00011 -0.00002 -0.00002 0.00003 143 4YZ 0.00016 -0.00101 -0.00002 -0.00002 -0.00001 144 14 C 1S -0.00033 -0.00369 0.00027 0.00008 -0.00004 145 2S -0.00159 0.00832 -0.00037 0.00010 0.00042 146 2PX -0.00074 0.00907 -0.00026 0.00004 0.00041 147 2PY -0.00191 -0.00125 0.00051 0.00005 0.00037 148 2PZ 0.00124 0.00448 -0.00048 -0.00014 0.00005 149 3S 0.00688 0.03053 -0.00159 0.00021 0.00074 150 3PX 0.00480 0.00032 0.00004 0.00025 -0.00005 151 3PY -0.00664 0.00307 0.00025 -0.00046 0.00043 152 3PZ 0.00280 0.00231 -0.00035 0.00005 0.00006 153 4XX 0.00013 -0.00099 0.00000 0.00003 0.00003 154 4YY -0.00027 0.00025 -0.00003 -0.00003 0.00000 155 4ZZ -0.00030 0.00052 0.00005 -0.00003 -0.00004 156 4XY -0.00013 0.00030 0.00004 0.00002 0.00003 157 4XZ 0.00013 0.00046 -0.00004 -0.00001 0.00002 158 4YZ -0.00005 0.00017 -0.00003 -0.00003 -0.00004 159 15 C 1S -0.00002 -0.00184 0.00036 -0.00018 -0.00033 160 2S 0.00140 0.00707 -0.00081 -0.00013 0.00024 161 2PX 0.00582 -0.00302 -0.00128 0.00076 0.00126 162 2PY -0.00675 0.00182 0.00060 0.00003 -0.00029 163 2PZ -0.00123 -0.00071 0.00031 -0.00104 -0.00124 164 3S -0.00527 -0.00104 -0.00078 -0.00018 0.00069 165 3PX 0.00637 0.00408 -0.00131 0.00066 0.00124 166 3PY -0.00116 0.00957 0.00004 0.00002 -0.00035 167 3PZ -0.00584 0.00422 0.00027 -0.00119 -0.00071 168 4XX 0.00023 -0.00059 0.00006 0.00002 -0.00001 169 4YY -0.00054 0.00085 -0.00001 -0.00001 0.00000 170 4ZZ 0.00038 -0.00068 0.00007 0.00001 -0.00008 171 4XY 0.00043 0.00053 -0.00002 0.00003 -0.00001 172 4XZ -0.00067 0.00292 -0.00018 -0.00004 0.00017 173 4YZ -0.00006 -0.00055 0.00003 0.00002 -0.00001 174 16 H 1S -0.00055 -0.00012 0.00000 0.00012 0.00016 175 2S 0.00095 -0.00156 -0.00020 0.00029 0.00056 176 17 H 1S 0.00135 -0.01083 -0.00012 -0.00052 0.00005 177 2S -0.00261 0.00330 0.00019 -0.00103 -0.00066 178 18 H 1S 0.00103 0.00062 -0.00048 0.00063 0.00014 179 2S -0.00824 0.00428 -0.00078 -0.00041 0.00015 180 19 H 1S 0.00251 0.00139 -0.00134 -0.00040 -0.00038 181 2S 0.00759 0.01707 -0.00120 0.00027 -0.00064 182 20 H 1S -0.00153 0.00140 0.00042 0.00010 0.00013 183 2S -0.00016 -0.00447 0.00081 0.00013 -0.00029 184 21 H 1S -0.00390 0.00487 -0.00010 0.00003 0.00005 185 2S -0.00233 -0.00050 0.00025 -0.00003 -0.00007 186 22 H 1S 0.00109 -0.00449 -0.00013 0.00009 0.00004 187 2S 0.00490 -0.01877 0.00012 0.00034 -0.00022 188 23 H 1S -0.00185 -0.00719 0.00151 0.00015 0.00007 189 2S -0.00265 -0.02418 0.00237 0.00023 -0.00001 66 67 68 69 70 66 4XY 0.00154 67 4XZ -0.00035 0.00055 68 4YZ 0.00006 -0.00011 0.00156 69 9 O 1S -0.00099 0.00039 -0.00056 2.07561 70 2S 0.00234 -0.00093 0.00137 -0.17780 0.50274 71 2PX 0.00158 0.00036 -0.00055 -0.00637 0.01604 72 2PY -0.00246 0.00261 -0.00314 -0.03934 0.07420 73 2PZ -0.00155 -0.00268 -0.00083 -0.01473 0.02194 74 3S 0.00364 -0.00163 0.00165 -0.24635 0.59441 75 3PX 0.00127 0.00074 -0.00027 -0.00456 0.01075 76 3PY -0.00200 0.00161 -0.00232 -0.02576 0.04951 77 3PZ -0.00105 -0.00199 -0.00130 -0.01066 0.01633 78 4XX 0.00004 0.00003 0.00004 -0.01619 -0.00080 79 4YY 0.00016 -0.00012 0.00005 -0.01262 -0.00841 80 4ZZ -0.00004 0.00017 -0.00001 -0.01277 -0.00781 81 4XY -0.00043 -0.00001 -0.00006 0.00166 -0.00377 82 4XZ 0.00001 0.00010 0.00001 -0.00340 0.00727 83 4YZ -0.00006 -0.00001 -0.00017 0.00109 -0.00217 84 10 C 1S 0.00004 -0.00003 -0.00007 -0.00016 0.00099 85 2S -0.00003 0.00005 -0.00007 0.00196 -0.00334 86 2PX -0.00089 -0.00067 0.00048 0.00628 -0.01490 87 2PY 0.00007 0.00015 -0.00010 0.00032 -0.00049 88 2PZ 0.00058 0.00021 -0.00010 -0.00258 0.00318 89 3S -0.00006 0.00034 -0.00041 0.00144 -0.00728 90 3PX -0.00107 -0.00041 0.00051 0.00170 -0.00501 91 3PY 0.00008 -0.00016 0.00017 0.00117 -0.00105 92 3PZ 0.00071 0.00001 0.00003 -0.00120 0.00430 93 4XX -0.00001 0.00000 -0.00001 0.00003 0.00029 94 4YY 0.00002 -0.00001 -0.00004 0.00028 -0.00039 95 4ZZ 0.00004 0.00003 -0.00001 0.00067 -0.00127 96 4XY -0.00002 0.00012 0.00008 0.00019 -0.00052 97 4XZ -0.00001 0.00000 -0.00002 -0.00018 0.00032 98 4YZ 0.00004 -0.00004 -0.00002 -0.00005 -0.00006 99 11 C 1S 0.00000 0.00013 0.00002 0.00017 0.00030 100 2S 0.00055 -0.00040 -0.00061 -0.00032 -0.00040 101 2PX 0.00050 -0.00269 -0.00133 -0.00064 0.00314 102 2PY -0.00025 -0.00003 0.00015 0.00007 0.00067 103 2PZ -0.00059 0.00094 0.00008 0.00055 -0.00034 104 3S -0.00080 -0.00037 0.00217 -0.00149 0.00640 105 3PX -0.00012 -0.00182 -0.00051 -0.00036 0.00155 106 3PY -0.00034 -0.00029 0.00048 0.00011 0.00105 107 3PZ 0.00044 0.00077 -0.00128 0.00205 -0.00568 108 4XX -0.00009 0.00007 0.00002 0.00009 -0.00030 109 4YY 0.00003 0.00002 -0.00009 0.00005 -0.00012 110 4ZZ 0.00014 -0.00007 -0.00013 -0.00009 0.00025 111 4XY -0.00008 0.00003 0.00005 0.00039 -0.00091 112 4XZ -0.00003 0.00004 -0.00001 -0.00001 -0.00006 113 4YZ 0.00004 0.00001 0.00001 -0.00016 0.00020 114 12 C 1S -0.00038 0.00027 0.00036 0.00002 -0.00038 115 2S 0.00095 -0.00084 -0.00061 -0.00145 0.00283 116 2PX 0.00295 -0.00236 -0.00133 -0.00290 0.00860 117 2PY 0.00044 -0.00032 0.00013 -0.00133 0.00304 118 2PZ -0.00067 0.00077 0.00079 0.00101 -0.00526 119 3S 0.00204 -0.00052 -0.00375 0.00457 -0.01157 120 3PX 0.00209 -0.00173 -0.00076 -0.00208 0.00613 121 3PY 0.00096 -0.00001 -0.00165 0.00260 -0.00614 122 3PZ -0.00127 0.00067 0.00120 0.00092 -0.00469 123 4XX -0.00014 0.00003 0.00017 -0.00012 0.00034 124 4YY 0.00002 -0.00005 -0.00004 -0.00012 0.00021 125 4ZZ -0.00001 0.00005 0.00006 -0.00010 0.00019 126 4XY 0.00002 -0.00005 0.00001 0.00009 -0.00022 127 4XZ -0.00003 -0.00011 -0.00017 -0.00001 -0.00001 128 4YZ 0.00001 -0.00001 0.00001 -0.00003 -0.00002 129 13 C 1S 0.00009 0.00013 0.00005 0.00015 -0.00021 130 2S -0.00065 0.00010 -0.00045 0.00042 -0.00070 131 2PX -0.00087 0.00037 -0.00045 0.00037 -0.00066 132 2PY 0.00031 -0.00003 0.00006 -0.00041 0.00025 133 2PZ 0.00007 -0.00006 0.00042 -0.00059 0.00108 134 3S -0.00087 -0.00093 0.00078 -0.00489 0.01225 135 3PX 0.00015 -0.00011 0.00027 -0.00123 0.00373 136 3PY 0.00069 -0.00013 0.00010 -0.00170 0.00436 137 3PZ -0.00047 0.00010 0.00133 -0.00039 0.00091 138 4XX 0.00017 -0.00010 0.00000 -0.00012 0.00034 139 4YY -0.00006 0.00002 -0.00001 0.00003 -0.00012 140 4ZZ -0.00016 0.00010 0.00003 0.00011 -0.00034 141 4XY 0.00001 -0.00001 0.00002 -0.00017 0.00034 142 4XZ -0.00001 -0.00002 0.00000 -0.00006 0.00013 143 4YZ 0.00002 -0.00002 -0.00003 0.00003 0.00002 144 14 C 1S 0.00015 -0.00001 0.00000 0.00044 -0.00137 145 2S -0.00024 -0.00003 0.00006 -0.00157 0.00300 146 2PX -0.00029 0.00002 -0.00011 -0.00372 0.00680 147 2PY 0.00001 -0.00013 0.00004 -0.00109 0.00234 148 2PZ -0.00011 -0.00009 0.00009 0.00111 -0.00124 149 3S -0.00152 0.00053 0.00006 -0.00155 -0.00300 150 3PX -0.00010 0.00008 -0.00024 -0.00042 -0.00191 151 3PY 0.00002 -0.00030 0.00008 -0.00367 0.00817 152 3PZ -0.00013 -0.00008 -0.00010 -0.00071 0.00097 153 4XX 0.00007 0.00001 0.00005 0.00051 -0.00101 154 4YY -0.00004 -0.00001 -0.00003 -0.00008 0.00029 155 4ZZ -0.00004 -0.00001 -0.00001 -0.00048 0.00113 156 4XY 0.00002 -0.00001 0.00001 -0.00014 0.00024 157 4XZ -0.00002 0.00001 -0.00001 -0.00004 -0.00001 158 4YZ -0.00001 -0.00001 -0.00001 -0.00009 0.00023 159 15 C 1S -0.00006 -0.00003 -0.00003 -0.00086 0.00268 160 2S -0.00026 0.00020 0.00005 0.00337 -0.00668 161 2PX 0.00034 0.00061 0.00071 0.01007 -0.02195 162 2PY -0.00010 -0.00015 -0.00019 -0.00120 0.00203 163 2PZ -0.00031 -0.00021 -0.00044 -0.00238 0.00741 164 3S 0.00056 0.00010 0.00019 0.00144 0.00391 165 3PX 0.00016 0.00064 0.00054 0.00263 -0.00682 166 3PY -0.00050 0.00005 0.00017 0.00207 -0.00695 167 3PZ -0.00023 -0.00038 -0.00034 -0.00641 0.01295 168 4XX 0.00001 -0.00001 0.00004 0.00006 -0.00007 169 4YY -0.00003 0.00000 0.00001 0.00031 -0.00072 170 4ZZ 0.00002 0.00001 0.00001 0.00003 -0.00014 171 4XY -0.00002 0.00003 0.00000 -0.00009 0.00028 172 4XZ -0.00010 0.00000 0.00002 0.00002 -0.00003 173 4YZ 0.00002 0.00000 -0.00001 0.00011 -0.00026 174 16 H 1S 0.00010 0.00005 0.00007 0.00130 -0.00406 175 2S 0.00003 0.00015 -0.00010 -0.00056 -0.00094 176 17 H 1S 0.00015 -0.00039 -0.00060 -0.00024 0.00104 177 2S -0.00023 -0.00027 0.00033 -0.00051 0.00232 178 18 H 1S 0.00034 -0.00031 -0.00055 0.00034 -0.00088 179 2S 0.00006 0.00008 -0.00024 0.00124 -0.00302 180 19 H 1S -0.00065 0.00033 -0.00017 0.00093 -0.00183 181 2S -0.00086 0.00069 0.00077 0.00141 -0.00309 182 20 H 1S -0.00007 -0.00006 -0.00006 -0.00258 0.00478 183 2S 0.00013 -0.00020 -0.00020 -0.00236 0.00441 184 21 H 1S -0.00015 0.00001 -0.00004 0.00125 -0.00261 185 2S -0.00003 -0.00015 -0.00035 -0.00309 0.00678 186 22 H 1S 0.00016 0.00004 0.00015 0.00282 -0.00546 187 2S 0.00071 0.00016 -0.00001 0.00487 -0.01002 188 23 H 1S 0.00072 -0.00045 0.00006 -0.00084 0.00221 189 2S 0.00189 -0.00068 -0.00009 -0.00168 0.00459 71 72 73 74 75 71 2PX 0.61891 72 2PY 0.05183 0.66746 73 2PZ -0.12923 0.00025 0.74392 74 3S 0.01675 0.21223 0.11206 0.76070 75 3PX 0.37210 0.06147 -0.14988 0.01072 0.23556 76 3PY 0.05982 0.42593 0.00055 0.13518 0.05351 77 3PZ -0.13510 0.00844 0.49388 0.07650 -0.12927 78 4XX -0.00625 0.00494 0.00255 -0.00068 -0.00335 79 4YY -0.00035 -0.04101 0.00095 -0.01783 -0.00225 80 4ZZ 0.00492 0.00627 -0.01859 -0.01080 0.00471 81 4XY -0.02715 -0.00461 0.00501 -0.00352 -0.01606 82 4XZ -0.00842 -0.00122 -0.00376 0.00701 -0.00438 83 4YZ 0.00342 -0.00831 -0.02954 -0.00676 0.00422 84 10 C 1S -0.00076 -0.00049 -0.00063 -0.00252 0.00044 85 2S 0.01200 0.00001 -0.01548 -0.00866 0.00850 86 2PX 0.02456 0.00756 -0.01403 -0.03772 0.01225 87 2PY 0.00146 -0.00365 -0.00533 -0.00002 0.00192 88 2PZ -0.00916 -0.00455 -0.00171 0.02599 -0.00782 89 3S -0.02299 -0.00492 0.05109 -0.00297 -0.01870 90 3PX 0.00607 0.01113 0.00745 -0.01930 -0.00006 91 3PY 0.00432 -0.00433 -0.01536 -0.00177 0.00418 92 3PZ 0.01175 -0.00844 -0.03941 0.00850 0.01154 93 4XX -0.00189 -0.00082 0.00109 0.00055 -0.00131 94 4YY 0.00082 -0.00040 -0.00148 -0.00028 0.00043 95 4ZZ 0.00346 -0.00045 -0.00451 -0.00241 0.00271 96 4XY 0.00193 0.00018 -0.00238 -0.00047 0.00153 97 4XZ -0.00084 0.00034 0.00090 0.00121 -0.00093 98 4YZ -0.00022 -0.00009 -0.00001 0.00080 -0.00048 99 11 C 1S 0.00063 -0.00034 -0.00118 -0.00277 0.00096 100 2S 0.00049 0.00148 0.00071 0.00563 -0.00147 101 2PX -0.02007 0.00167 0.02971 -0.00738 -0.01782 102 2PY -0.00058 0.00222 0.00331 -0.00386 -0.00060 103 2PZ 0.01188 0.00108 -0.01573 -0.00662 0.01388 104 3S -0.00850 -0.00833 -0.01137 0.00586 -0.00555 105 3PX -0.02170 0.00126 0.03541 -0.00152 -0.02051 106 3PY -0.00216 0.00103 -0.00043 -0.00014 -0.00225 107 3PZ 0.01800 0.00502 -0.01212 -0.00464 0.01527 108 4XX -0.00010 0.00007 -0.00015 -0.00071 0.00000 109 4YY 0.00069 0.00036 -0.00069 -0.00057 0.00055 110 4ZZ 0.00045 -0.00042 -0.00152 0.00027 0.00055 111 4XY 0.00128 0.00035 -0.00076 -0.00184 0.00063 112 4XZ -0.00034 0.00013 0.00058 -0.00001 -0.00044 113 4YZ -0.00087 -0.00017 0.00064 0.00139 -0.00081 114 12 C 1S 0.00122 0.00050 -0.00102 0.00102 0.00035 115 2S -0.00718 -0.00170 0.00620 0.00704 -0.00720 116 2PX -0.00224 -0.00768 -0.00800 0.01487 0.00156 117 2PY -0.00519 -0.00656 -0.00389 0.00943 -0.00442 118 2PZ 0.00202 0.00397 0.00417 0.00561 -0.00311 119 3S 0.01279 0.00839 -0.00221 -0.00786 0.00779 120 3PX -0.00674 -0.00805 0.00039 0.01127 -0.00337 121 3PY 0.01515 -0.00076 -0.01150 -0.00441 0.01142 122 3PZ 0.00522 0.00885 0.00888 0.00203 -0.00045 123 4XX -0.00028 -0.00028 -0.00064 -0.00003 0.00008 124 4YY -0.00017 0.00052 0.00104 0.00004 -0.00017 125 4ZZ 0.00013 -0.00023 -0.00053 0.00037 0.00021 126 4XY 0.00113 0.00053 -0.00061 -0.00019 0.00088 127 4XZ -0.00181 0.00036 0.00291 -0.00034 -0.00170 128 4YZ -0.00051 -0.00004 0.00067 0.00034 -0.00055 129 13 C 1S 0.00393 0.00083 -0.00361 -0.00063 0.00366 130 2S -0.00729 0.00074 0.00759 -0.00499 -0.00588 131 2PX -0.00858 -0.00008 0.00807 -0.00697 -0.00779 132 2PY -0.00459 -0.00243 0.00167 0.00506 -0.00547 133 2PZ -0.00520 -0.00214 0.00525 0.00338 -0.00518 134 3S -0.03589 -0.01185 0.03072 0.01358 -0.02872 135 3PX -0.00293 -0.00707 -0.00086 0.00142 -0.00211 136 3PY -0.00521 -0.00814 -0.00402 0.00753 -0.00357 137 3PZ -0.00686 -0.00425 0.00183 0.00147 -0.00616 138 4XX 0.00105 -0.00003 -0.00118 0.00070 0.00108 139 4YY -0.00047 0.00019 0.00025 -0.00016 -0.00051 140 4ZZ -0.00047 0.00049 0.00073 -0.00058 -0.00048 141 4XY -0.00025 -0.00005 -0.00016 0.00126 -0.00023 142 4XZ -0.00064 -0.00020 0.00038 0.00016 -0.00058 143 4YZ 0.00013 -0.00009 -0.00034 -0.00041 0.00025 144 14 C 1S 0.00296 -0.00165 0.00003 -0.00055 0.00207 145 2S -0.01008 -0.00189 -0.00152 0.01056 -0.00959 146 2PX -0.01533 0.00018 0.00341 0.02857 -0.01532 147 2PY -0.00093 0.00206 -0.00210 0.00687 0.00032 148 2PZ 0.00047 0.00205 0.00841 -0.01184 0.00167 149 3S -0.01347 0.03549 0.03281 0.01111 -0.01578 150 3PX 0.00445 0.01304 0.00617 0.01175 -0.00006 151 3PY -0.01166 0.00112 0.00409 0.01352 -0.00814 152 3PZ -0.01574 0.00289 0.03343 -0.00007 -0.01215 153 4XX 0.00387 -0.00036 -0.00241 -0.00312 0.00320 154 4YY -0.00161 -0.00047 0.00108 0.00022 -0.00123 155 4ZZ -0.00363 -0.00057 0.00234 0.00269 -0.00273 156 4XY -0.00018 -0.00002 -0.00008 0.00112 -0.00027 157 4XZ -0.00019 0.00045 0.00013 0.00009 -0.00016 158 4YZ -0.00050 0.00027 0.00117 0.00005 -0.00031 159 15 C 1S -0.00890 0.00038 0.00867 0.00061 -0.00485 160 2S 0.01757 0.00094 -0.01316 -0.01745 0.01409 161 2PX 0.06628 0.00085 -0.06208 -0.05590 0.05227 162 2PY -0.01291 -0.00425 0.01559 0.00873 -0.01129 163 2PZ -0.02472 -0.00146 0.02920 0.00520 -0.01697 164 3S 0.04874 -0.02109 -0.09218 -0.02042 0.04110 165 3PX 0.04550 0.01180 -0.03822 -0.02383 0.03455 166 3PY -0.02808 -0.00721 0.05306 -0.00112 -0.02406 167 3PZ -0.03116 0.01290 0.04299 0.02507 -0.02365 168 4XX -0.00328 0.00016 0.00251 -0.00018 -0.00192 169 4YY 0.00077 0.00000 0.00015 -0.00078 0.00033 170 4ZZ -0.00034 -0.00011 0.00078 0.00104 -0.00043 171 4XY -0.00102 0.00006 0.00019 0.00071 -0.00084 172 4XZ 0.00068 0.00041 -0.00164 -0.00045 0.00008 173 4YZ 0.00025 -0.00032 -0.00033 0.00033 0.00012 174 16 H 1S 0.00786 -0.00129 -0.01334 0.00048 0.00364 175 2S -0.00138 0.00569 0.00826 0.00859 -0.00378 176 17 H 1S 0.00036 0.00029 -0.00077 -0.00178 0.00173 177 2S -0.00180 -0.00247 -0.00437 -0.00258 0.00070 178 18 H 1S 0.00065 0.00349 0.00569 -0.00296 0.00011 179 2S 0.00815 0.00103 -0.00002 -0.00581 0.00565 180 19 H 1S -0.00017 0.00170 0.00091 -0.00730 0.00048 181 2S 0.00322 0.00048 -0.00475 -0.00845 0.00271 182 20 H 1S -0.01275 -0.00189 0.00314 0.01924 -0.01151 183 2S -0.02355 -0.00792 0.02458 0.01851 -0.01922 184 21 H 1S 0.00527 -0.00239 -0.00185 -0.00517 0.00311 185 2S 0.00003 0.01306 0.00161 0.01143 -0.00015 186 22 H 1S 0.01672 0.00082 -0.00972 -0.02005 0.01461 187 2S 0.04162 0.00280 -0.02837 -0.02791 0.03393 188 23 H 1S 0.00346 -0.00090 -0.00468 0.00625 0.00396 189 2S 0.01451 -0.00447 -0.02098 0.01139 0.01388 76 77 78 79 80 76 3PY 0.27449 77 3PZ 0.00437 0.33566 78 4XX 0.00251 0.00185 0.00074 79 4YY -0.02579 -0.00022 -0.00028 0.00293 80 4ZZ 0.00415 -0.01187 0.00002 -0.00029 0.00115 81 4XY -0.00408 0.00536 0.00010 0.00013 -0.00025 82 4XZ -0.00132 -0.00179 0.00011 -0.00005 0.00011 83 4YZ -0.00516 -0.01899 -0.00027 0.00043 0.00061 84 10 C 1S 0.00029 -0.00024 0.00010 -0.00004 -0.00011 85 2S 0.00156 -0.00918 -0.00042 0.00018 0.00126 86 2PX 0.01626 -0.00683 0.00075 -0.00183 0.00154 87 2PY -0.00301 -0.00427 -0.00008 0.00015 0.00018 88 2PZ -0.01028 -0.00549 -0.00040 -0.00016 -0.00168 89 3S -0.00435 0.03329 0.00091 0.00034 -0.00145 90 3PX 0.01577 0.00944 0.00020 -0.00150 0.00106 91 3PY -0.00375 -0.01008 -0.00041 0.00035 0.00060 92 3PZ -0.00896 -0.02903 -0.00044 0.00067 0.00020 93 4XX -0.00067 0.00086 -0.00003 0.00004 -0.00004 94 4YY -0.00032 -0.00085 -0.00010 0.00003 0.00006 95 4ZZ -0.00014 -0.00363 0.00012 0.00001 0.00005 96 4XY -0.00013 -0.00237 0.00017 -0.00003 -0.00013 97 4XZ 0.00014 0.00098 -0.00017 -0.00002 0.00009 98 4YZ -0.00010 0.00000 -0.00007 -0.00007 0.00001 99 11 C 1S 0.00088 -0.00123 0.00038 0.00014 0.00034 100 2S -0.00020 0.00052 -0.00036 -0.00032 -0.00016 101 2PX 0.00990 0.03368 -0.00241 -0.00037 0.00314 102 2PY 0.00307 0.00485 -0.00028 0.00024 0.00064 103 2PZ -0.00115 -0.01599 0.00143 0.00065 -0.00098 104 3S -0.00721 -0.00621 -0.00044 0.00061 -0.00001 105 3PX 0.00685 0.03489 -0.00213 -0.00047 0.00210 106 3PY 0.00142 0.00286 -0.00082 0.00010 0.00084 107 3PZ 0.00110 -0.01447 0.00124 0.00001 -0.00107 108 4XX 0.00011 -0.00016 0.00003 0.00001 -0.00001 109 4YY 0.00039 -0.00043 0.00000 0.00000 0.00005 110 4ZZ -0.00036 -0.00104 -0.00003 0.00003 0.00005 111 4XY 0.00066 -0.00052 0.00005 -0.00008 0.00003 112 4XZ 0.00009 0.00047 -0.00001 -0.00003 -0.00001 113 4YZ -0.00040 0.00035 -0.00004 -0.00002 -0.00007 114 12 C 1S 0.00002 -0.00184 0.00036 -0.00018 -0.00033 115 2S -0.00140 0.00706 -0.00081 -0.00013 0.00024 116 2PX -0.00583 -0.00302 -0.00128 0.00076 0.00126 117 2PY -0.00674 -0.00182 -0.00060 -0.00003 0.00029 118 2PZ 0.00124 -0.00072 0.00031 -0.00104 -0.00124 119 3S 0.00525 -0.00102 -0.00078 -0.00018 0.00069 120 3PX -0.00638 0.00406 -0.00131 0.00066 0.00124 121 3PY -0.00116 -0.00955 -0.00004 -0.00002 0.00035 122 3PZ 0.00583 0.00422 0.00027 -0.00119 -0.00071 123 4XX -0.00023 -0.00059 0.00006 0.00002 -0.00001 124 4YY 0.00054 0.00085 -0.00001 -0.00001 0.00000 125 4ZZ -0.00038 -0.00068 0.00007 0.00001 -0.00008 126 4XY 0.00043 -0.00053 0.00002 -0.00003 0.00001 127 4XZ 0.00067 0.00291 -0.00018 -0.00004 0.00017 128 4YZ -0.00006 0.00055 -0.00003 -0.00002 0.00001 129 13 C 1S 0.00033 -0.00369 0.00027 0.00008 -0.00004 130 2S 0.00159 0.00831 -0.00037 0.00010 0.00041 131 2PX 0.00074 0.00905 -0.00026 0.00004 0.00041 132 2PY -0.00192 0.00125 -0.00051 -0.00005 -0.00037 133 2PZ -0.00124 0.00448 -0.00048 -0.00014 0.00005 134 3S -0.00689 0.03047 -0.00159 0.00021 0.00074 135 3PX -0.00480 0.00029 0.00004 0.00025 -0.00005 136 3PY -0.00663 -0.00307 -0.00025 0.00046 -0.00043 137 3PZ -0.00281 0.00229 -0.00035 0.00005 0.00006 138 4XX -0.00013 -0.00099 0.00000 0.00003 0.00003 139 4YY 0.00027 0.00025 -0.00003 -0.00003 0.00000 140 4ZZ 0.00030 0.00052 0.00005 -0.00003 -0.00004 141 4XY -0.00013 -0.00030 -0.00004 -0.00002 -0.00003 142 4XZ -0.00013 0.00046 -0.00004 -0.00001 0.00002 143 4YZ -0.00005 -0.00017 0.00003 0.00003 0.00004 144 14 C 1S -0.00172 -0.00059 0.00012 -0.00010 -0.00034 145 2S -0.00106 -0.00081 -0.00090 -0.00042 -0.00011 146 2PX -0.00127 0.00060 -0.00191 -0.00058 -0.00008 147 2PY 0.00054 -0.00217 -0.00015 -0.00020 0.00015 148 2PZ 0.00238 0.00829 0.00081 0.00036 0.00070 149 3S 0.02545 0.02364 -0.00072 -0.00274 -0.00033 150 3PX 0.00761 0.00192 -0.00083 -0.00091 -0.00005 151 3PY 0.00040 0.00476 -0.00053 -0.00032 0.00009 152 3PZ 0.00169 0.02474 0.00058 -0.00001 -0.00031 153 4XX -0.00004 -0.00227 0.00032 0.00003 -0.00004 154 4YY -0.00027 0.00116 -0.00008 0.00004 0.00002 155 4ZZ -0.00060 0.00196 -0.00019 0.00003 -0.00001 156 4XY -0.00008 -0.00018 -0.00006 -0.00001 -0.00001 157 4XZ 0.00037 0.00011 -0.00002 -0.00002 0.00003 158 4YZ 0.00016 0.00101 0.00002 0.00002 0.00001 159 15 C 1S -0.00011 0.00749 -0.00003 0.00025 0.00030 160 2S 0.00345 -0.00983 0.00044 0.00059 0.00092 161 2PX 0.00650 -0.05297 0.00442 -0.00046 -0.00040 162 2PY -0.00475 0.01508 -0.00134 0.00067 -0.00036 163 2PZ -0.00071 0.02888 -0.00168 0.00094 0.00115 164 3S -0.00960 -0.06534 0.00032 0.00178 0.00200 165 3PX 0.01157 -0.03391 0.00300 -0.00115 -0.00059 166 3PY -0.00614 0.03857 -0.00034 0.00060 -0.00102 167 3PZ 0.00744 0.03639 -0.00159 -0.00051 0.00014 168 4XX -0.00012 0.00158 0.00023 -0.00007 -0.00017 169 4YY 0.00010 0.00029 -0.00008 0.00004 0.00001 170 4ZZ -0.00035 0.00031 -0.00007 -0.00002 -0.00003 171 4XY -0.00010 0.00031 -0.00009 0.00001 0.00003 172 4XZ 0.00086 -0.00070 -0.00016 -0.00008 0.00015 173 4YZ -0.00035 -0.00054 0.00002 -0.00002 -0.00008 174 16 H 1S -0.00134 -0.01084 -0.00012 -0.00052 0.00005 175 2S 0.00261 0.00333 0.00019 -0.00103 -0.00066 176 17 H 1S 0.00055 -0.00012 0.00000 0.00012 0.00016 177 2S -0.00095 -0.00157 -0.00020 0.00029 0.00056 178 18 H 1S 0.00389 0.00487 -0.00010 0.00003 0.00005 179 2S 0.00233 -0.00050 0.00025 -0.00002 -0.00007 180 19 H 1S 0.00153 0.00141 0.00042 0.00010 0.00013 181 2S 0.00017 -0.00447 0.00081 0.00013 -0.00029 182 20 H 1S -0.00251 0.00138 -0.00134 -0.00040 -0.00038 183 2S -0.00760 0.01706 -0.00120 0.00027 -0.00064 184 21 H 1S -0.00103 0.00061 -0.00048 0.00063 0.00015 185 2S 0.00825 0.00428 -0.00078 -0.00041 0.00015 186 22 H 1S 0.00186 -0.00719 0.00151 0.00015 0.00007 187 2S 0.00266 -0.02417 0.00237 0.00023 -0.00001 188 23 H 1S -0.00109 -0.00449 -0.00013 0.00009 0.00004 189 2S -0.00490 -0.01877 0.00012 0.00034 -0.00021 81 82 83 84 85 81 4XY 0.00154 82 4XZ 0.00035 0.00055 83 4YZ 0.00006 0.00011 0.00156 84 10 C 1S 0.00000 0.00013 -0.00002 2.05282 85 2S -0.00055 -0.00040 0.00061 -0.06255 0.32755 86 2PX -0.00050 -0.00269 0.00133 0.00141 -0.00252 87 2PY -0.00025 0.00003 0.00015 -0.00097 -0.00036 88 2PZ 0.00059 0.00094 -0.00008 -0.00131 -0.00543 89 3S 0.00080 -0.00037 -0.00217 -0.15830 0.24228 90 3PX 0.00012 -0.00182 0.00051 -0.00113 0.00314 91 3PY -0.00034 0.00029 0.00048 -0.00251 0.01344 92 3PZ -0.00044 0.00077 0.00129 -0.00982 0.03047 93 4XX 0.00009 0.00007 -0.00002 -0.01240 -0.01304 94 4YY -0.00003 0.00002 0.00009 -0.01693 -0.00310 95 4ZZ -0.00014 -0.00007 0.00013 -0.01781 -0.00165 96 4XY -0.00008 -0.00003 0.00005 -0.00134 0.00254 97 4XZ 0.00003 0.00004 0.00001 -0.00350 0.00742 98 4YZ 0.00004 -0.00001 0.00001 -0.00175 0.00281 99 11 C 1S -0.00004 -0.00003 0.00007 0.01657 -0.03200 100 2S 0.00003 0.00005 0.00007 -0.03200 0.05429 101 2PX 0.00089 -0.00067 -0.00048 0.00530 -0.00506 102 2PY 0.00007 -0.00015 -0.00010 -0.07761 0.16009 103 2PZ -0.00058 0.00021 0.00010 -0.00241 0.00890 104 3S 0.00006 0.00034 0.00041 -0.00528 0.03319 105 3PX 0.00107 -0.00041 -0.00051 0.00336 -0.00531 106 3PY 0.00008 0.00016 0.00018 -0.01369 0.04242 107 3PZ -0.00071 0.00001 -0.00003 0.00238 -0.01063 108 4XX 0.00001 0.00000 0.00001 0.00227 -0.00499 109 4YY -0.00002 -0.00001 0.00004 -0.00698 0.01226 110 4ZZ -0.00004 0.00003 0.00001 0.00297 -0.00672 111 4XY -0.00002 -0.00012 0.00008 -0.00005 0.00010 112 4XZ 0.00001 0.00000 0.00002 0.00043 -0.00120 113 4YZ 0.00004 0.00004 -0.00002 -0.00025 -0.00026 114 12 C 1S 0.00006 -0.00003 0.00003 -0.00341 0.00805 115 2S 0.00026 0.00020 -0.00005 0.00799 -0.01931 116 2PX -0.00034 0.00061 -0.00071 0.00013 0.00049 117 2PY -0.00010 0.00015 -0.00019 0.01143 -0.02691 118 2PZ 0.00031 -0.00021 0.00044 0.00945 -0.03038 119 3S -0.00056 0.00010 -0.00019 0.00707 -0.01923 120 3PX -0.00016 0.00064 -0.00054 0.00155 -0.00072 121 3PY -0.00050 -0.00005 0.00017 0.00344 -0.00954 122 3PZ 0.00023 -0.00038 0.00034 0.00614 -0.01691 123 4XX -0.00001 -0.00001 -0.00004 0.00018 -0.00032 124 4YY 0.00003 0.00000 -0.00001 -0.00185 0.00428 125 4ZZ -0.00002 0.00001 0.00000 0.00103 -0.00218 126 4XY -0.00002 -0.00003 0.00000 -0.00017 0.00048 127 4XZ 0.00010 0.00000 -0.00002 0.00043 -0.00068 128 4YZ 0.00002 0.00000 -0.00001 -0.00123 0.00226 129 13 C 1S -0.00015 -0.00001 0.00000 -0.00268 0.00518 130 2S 0.00024 -0.00003 -0.00006 0.00477 -0.00902 131 2PX 0.00029 0.00002 0.00011 0.00575 -0.00901 132 2PY 0.00001 0.00013 0.00004 0.00391 -0.00923 133 2PZ 0.00011 -0.00009 -0.00009 0.00545 -0.01011 134 3S 0.00152 0.00053 -0.00006 0.01276 -0.02471 135 3PX 0.00009 0.00008 0.00024 0.00401 -0.00652 136 3PY 0.00002 0.00030 0.00008 0.00322 -0.00782 137 3PZ 0.00013 -0.00008 0.00010 0.00300 -0.00543 138 4XX -0.00007 0.00001 -0.00005 -0.00003 0.00016 139 4YY 0.00004 -0.00001 0.00003 -0.00013 0.00028 140 4ZZ 0.00004 -0.00001 0.00001 -0.00007 -0.00015 141 4XY 0.00002 0.00001 0.00001 0.00012 -0.00054 142 4XZ 0.00002 0.00001 0.00001 0.00034 -0.00061 143 4YZ -0.00001 0.00001 -0.00001 0.00016 -0.00069 144 14 C 1S -0.00009 0.00013 -0.00005 -0.00306 0.00583 145 2S 0.00065 0.00010 0.00045 0.00645 -0.01548 146 2PX 0.00087 0.00037 0.00045 0.00664 -0.01796 147 2PY 0.00031 0.00003 0.00006 0.00144 -0.00333 148 2PZ -0.00007 -0.00006 -0.00042 0.01299 -0.03365 149 3S 0.00088 -0.00093 -0.00078 0.00807 -0.01543 150 3PX -0.00015 -0.00011 -0.00027 0.00507 -0.01254 151 3PY 0.00069 0.00013 0.00010 0.00350 -0.00783 152 3PZ 0.00047 0.00010 -0.00133 0.00772 -0.01716 153 4XX -0.00017 -0.00010 0.00000 0.00040 -0.00111 154 4YY 0.00006 0.00002 0.00001 0.00066 -0.00161 155 4ZZ 0.00016 0.00010 -0.00003 -0.00194 0.00383 156 4XY 0.00001 0.00001 0.00002 0.00036 -0.00095 157 4XZ 0.00001 -0.00002 0.00000 -0.00028 0.00057 158 4YZ 0.00002 0.00002 -0.00003 0.00043 -0.00131 159 15 C 1S 0.00038 0.00027 -0.00036 0.01820 -0.03656 160 2S -0.00095 -0.00084 0.00061 -0.03387 0.06338 161 2PX -0.00295 -0.00236 0.00133 -0.01246 0.02884 162 2PY 0.00044 0.00032 0.00013 0.03914 -0.07809 163 2PZ 0.00067 0.00077 -0.00079 -0.06920 0.14402 164 3S -0.00204 -0.00053 0.00375 -0.01204 0.03990 165 3PX -0.00209 -0.00173 0.00076 0.00123 -0.00106 166 3PY 0.00097 0.00002 -0.00165 0.01122 -0.02912 167 3PZ 0.00127 0.00067 -0.00120 -0.01451 0.03846 168 4XX 0.00014 0.00003 -0.00017 0.00275 -0.00570 169 4YY -0.00002 -0.00005 0.00004 0.00161 -0.00337 170 4ZZ 0.00001 0.00005 -0.00006 -0.00434 0.00759 171 4XY 0.00002 0.00005 0.00001 0.00115 -0.00233 172 4XZ 0.00003 -0.00011 0.00017 -0.00132 0.00236 173 4YZ 0.00001 0.00001 0.00001 0.00435 -0.00871 174 16 H 1S -0.00015 -0.00039 0.00060 -0.06047 0.11437 175 2S 0.00023 -0.00027 -0.00033 -0.01307 0.02614 176 17 H 1S -0.00010 0.00005 -0.00007 0.01228 -0.02561 177 2S -0.00003 0.00015 0.00010 0.01413 -0.02480 178 18 H 1S 0.00015 0.00001 0.00004 -0.00834 0.01853 179 2S 0.00003 -0.00015 0.00035 -0.01169 0.02553 180 19 H 1S 0.00007 -0.00006 0.00006 -0.00054 0.00024 181 2S -0.00013 -0.00020 0.00020 -0.00112 0.00004 182 20 H 1S 0.00065 0.00033 0.00017 -0.00765 0.01862 183 2S 0.00086 0.00069 -0.00077 -0.01117 0.02683 184 21 H 1S -0.00034 -0.00032 0.00055 0.01202 -0.02505 185 2S -0.00006 0.00008 0.00024 0.01330 -0.02557 186 22 H 1S -0.00072 -0.00045 -0.00006 0.00146 -0.00212 187 2S -0.00189 -0.00068 0.00009 0.00149 -0.00233 188 23 H 1S -0.00016 0.00004 -0.00015 -0.00129 0.00194 189 2S -0.00071 0.00016 0.00001 -0.00201 0.00358 86 87 88 89 90 86 2PX 0.35515 87 2PY -0.00138 0.41442 88 2PZ 0.03124 -0.00024 0.40212 89 3S -0.00293 -0.01317 0.04227 0.23667 90 3PX 0.21937 -0.01074 -0.03525 -0.00654 0.14685 91 3PY -0.02699 0.13649 0.00083 -0.00804 -0.02138 92 3PZ -0.04208 0.01217 0.12270 0.02201 -0.04330 93 4XX -0.00071 0.00285 0.00347 -0.00857 -0.00095 94 4YY -0.00129 -0.01322 0.00402 -0.00280 -0.00122 95 4ZZ 0.00664 0.01343 -0.00166 0.00017 0.00369 96 4XY 0.00125 0.00159 0.00728 0.00508 -0.00039 97 4XZ -0.00287 0.00739 0.00687 0.00603 -0.00244 98 4YZ 0.00873 0.00073 0.01435 0.00535 0.00323 99 11 C 1S 0.00532 0.07761 -0.00241 -0.00528 0.00336 100 2S -0.00511 -0.16009 0.00889 0.03319 -0.00532 101 2PX 0.15914 0.00468 -0.06112 -0.06254 0.10964 102 2PY -0.00486 -0.31360 0.00716 0.12724 0.00895 103 2PZ -0.06113 -0.00716 0.03630 -0.01566 -0.03493 104 3S -0.06257 -0.12722 -0.01569 -0.00851 -0.03448 105 3PX 0.10964 -0.00902 -0.03492 -0.03448 0.07524 106 3PY -0.01077 -0.09232 0.00475 0.01715 -0.00232 107 3PZ -0.02031 -0.02059 0.04579 0.00084 -0.01980 108 4XX 0.00126 0.00696 0.00064 -0.00356 0.00082 109 4YY 0.00002 -0.00598 -0.00110 0.01149 0.00057 110 4ZZ 0.00035 0.01109 -0.00034 -0.00851 -0.00037 111 4XY 0.01330 -0.00062 0.00048 0.00173 0.00841 112 4XZ 0.00055 0.00204 -0.00042 -0.00212 0.00081 113 4YZ 0.00001 0.00122 0.01310 0.00433 -0.00212 114 12 C 1S -0.00518 -0.01241 -0.00307 -0.00219 0.00079 115 2S 0.01250 0.03302 0.00919 -0.01801 0.00485 116 2PX -0.02111 -0.00142 0.00883 -0.00519 -0.02908 117 2PY 0.00684 0.03368 0.00518 -0.08499 -0.00004 118 2PZ 0.01522 0.03576 0.01474 0.04253 -0.00315 119 3S 0.03004 0.02490 0.04789 -0.00698 0.00546 120 3PX -0.03303 0.01269 0.01350 -0.02004 -0.02963 121 3PY 0.01631 -0.00509 0.00177 -0.02322 0.00540 122 3PZ 0.02830 0.02793 0.01867 0.02045 0.01334 123 4XX -0.00004 0.00146 0.00054 -0.00182 -0.00031 124 4YY 0.00018 -0.00989 -0.00142 0.00641 0.00066 125 4ZZ -0.00229 0.00349 0.00131 -0.00234 -0.00169 126 4XY 0.00265 -0.00132 -0.00153 0.00039 0.00147 127 4XZ 0.00707 0.00076 -0.00333 -0.00340 0.00530 128 4YZ -0.00037 -0.00717 -0.00061 0.00410 -0.00031 129 13 C 1S -0.00449 -0.00369 -0.00385 0.01311 -0.00380 130 2S 0.01317 0.00692 0.00530 -0.02268 0.00985 131 2PX 0.01475 0.01710 0.00025 -0.06530 0.02459 132 2PY -0.01093 -0.01170 0.02808 -0.01716 -0.01254 133 2PZ 0.01766 0.01848 -0.00079 -0.04684 0.01385 134 3S 0.01194 0.02744 0.02149 -0.06192 0.01099 135 3PX 0.00233 0.02113 -0.00156 -0.03593 0.00871 136 3PY -0.02238 -0.00753 0.02812 -0.01389 -0.01970 137 3PZ -0.00003 0.01412 0.00024 -0.02413 0.00261 138 4XX -0.00104 0.00096 0.00004 -0.00046 -0.00163 139 4YY 0.00171 -0.00189 0.00034 0.00085 0.00143 140 4ZZ -0.00005 0.00125 -0.00056 0.00166 0.00045 141 4XY -0.00063 0.00033 0.00079 0.00174 -0.00133 142 4XZ 0.00073 0.00126 -0.00051 -0.00292 0.00088 143 4YZ 0.00022 -0.00093 0.00099 -0.00025 0.00013 144 14 C 1S -0.00800 0.00177 -0.01006 0.00445 -0.00641 145 2S 0.01868 -0.00611 0.02653 -0.01031 0.01376 146 2PX -0.01459 -0.00154 0.04034 0.01307 -0.02221 147 2PY 0.00707 0.00385 0.00503 0.01033 0.00645 148 2PZ 0.02310 -0.01220 0.03950 -0.02964 0.01983 149 3S 0.07167 0.00862 0.03254 0.01326 0.04953 150 3PX -0.00726 0.01112 0.03982 0.00856 -0.01467 151 3PY 0.01742 0.00437 0.01673 -0.00848 0.01148 152 3PZ 0.00499 -0.00145 0.02930 -0.00547 0.00460 153 4XX 0.00869 -0.00081 -0.00240 -0.00076 0.00586 154 4YY 0.00031 -0.00172 0.00373 -0.00258 -0.00026 155 4ZZ -0.00968 0.00409 -0.00456 0.00336 -0.00567 156 4XY -0.00075 -0.00158 0.00273 0.00144 -0.00151 157 4XZ -0.00042 0.00099 -0.00335 0.00060 0.00016 158 4YZ -0.00132 -0.00070 0.00275 -0.00064 -0.00078 159 15 C 1S 0.01014 -0.03660 0.07344 0.00948 -0.00717 160 2S -0.01977 0.07636 -0.14774 0.01598 0.00752 161 2PX 0.18252 0.00829 -0.12412 0.01392 0.12106 162 2PY -0.00834 -0.05065 0.15365 -0.09103 -0.02353 163 2PZ -0.15734 0.15693 -0.18250 0.06289 -0.07214 164 3S -0.00224 0.05279 -0.16229 -0.02060 0.01952 165 3PX 0.13405 -0.00035 -0.05746 0.00533 0.08768 166 3PY -0.01798 -0.00610 0.06278 -0.01665 -0.01810 167 3PZ -0.08765 0.07192 -0.04944 0.00408 -0.04371 168 4XX 0.00646 -0.00277 0.00710 -0.00163 0.00327 169 4YY 0.00018 -0.01232 0.00173 -0.00546 0.00019 170 4ZZ -0.00511 0.00900 0.00395 0.00806 -0.00416 171 4XY -0.00459 0.00024 0.00386 -0.00182 -0.00308 172 4XZ 0.01200 0.00173 -0.00221 0.00125 0.00836 173 4YZ 0.00392 0.00305 0.00980 -0.00542 0.00080 174 16 H 1S 0.10768 0.13130 0.20430 0.11163 0.03752 175 2S 0.10363 0.11572 0.18746 0.05137 0.03642 176 17 H 1S -0.00302 0.04307 -0.02280 -0.06018 0.00165 177 2S -0.01686 0.08411 -0.04848 -0.06560 -0.00208 178 18 H 1S -0.00156 -0.03521 -0.00164 0.05321 0.00061 179 2S 0.00345 -0.06912 -0.01169 0.05940 0.00549 180 19 H 1S 0.00220 -0.00239 -0.00167 0.01612 0.00419 181 2S -0.00423 -0.00404 0.00327 0.02477 -0.00013 182 20 H 1S -0.02814 0.01507 -0.01741 0.02093 -0.01981 183 2S -0.07205 0.02256 -0.02838 0.02509 -0.04659 184 21 H 1S -0.00097 -0.03529 0.02659 -0.05395 -0.00252 185 2S -0.00979 -0.07176 0.04540 -0.05133 -0.00958 186 22 H 1S 0.03905 -0.00248 -0.01313 -0.01503 0.03448 187 2S 0.03686 0.00132 -0.01422 -0.01376 0.02832 188 23 H 1S -0.00672 0.00025 -0.00058 0.02356 -0.01370 189 2S -0.02594 0.00483 0.00549 0.02297 -0.02957 91 92 93 94 95 91 3PY 0.05807 92 3PZ 0.01312 0.05818 93 4XX 0.00047 0.00024 0.00073 94 4YY -0.00303 0.00086 0.00012 0.00115 95 4ZZ 0.00273 -0.00117 0.00023 -0.00055 0.00110 96 4XY -0.00047 0.00152 -0.00013 -0.00010 0.00021 97 4XZ 0.00263 0.00329 -0.00011 -0.00028 0.00017 98 4YZ -0.00013 0.00261 0.00002 -0.00007 0.00015 99 11 C 1S 0.01369 0.00238 0.00227 -0.00698 0.00297 100 2S -0.04243 -0.01064 -0.00499 0.01226 -0.00672 101 2PX 0.01070 -0.02029 0.00125 0.00003 0.00035 102 2PY -0.09234 0.02059 -0.00696 0.00598 -0.01109 103 2PZ -0.00474 0.04578 0.00063 -0.00110 -0.00035 104 3S -0.01714 0.00083 -0.00356 0.01149 -0.00851 105 3PX 0.00228 -0.01980 0.00081 0.00057 -0.00037 106 3PY -0.01732 0.01294 -0.00164 0.00273 -0.00482 107 3PZ -0.01293 0.01829 0.00021 0.00085 0.00040 108 4XX 0.00164 0.00020 0.00030 -0.00045 0.00033 109 4YY -0.00273 0.00085 -0.00045 -0.00015 -0.00011 110 4ZZ 0.00483 0.00041 0.00033 -0.00011 0.00033 111 4XY -0.00185 -0.00254 -0.00007 -0.00013 0.00030 112 4XZ 0.00050 -0.00078 -0.00002 0.00013 0.00007 113 4YZ -0.00016 0.00298 0.00010 0.00006 -0.00003 114 12 C 1S -0.00504 0.00764 -0.00014 -0.00100 -0.00001 115 2S 0.01555 -0.00395 0.00036 0.00208 -0.00008 116 2PX 0.01322 0.01656 0.00090 0.00238 -0.00204 117 2PY 0.04884 -0.00308 0.00028 0.00428 -0.00059 118 2PZ -0.01168 -0.04324 -0.00088 0.00262 0.00258 119 3S 0.01195 0.00648 0.00071 0.00177 0.00061 120 3PX 0.02144 0.02114 0.00118 0.00133 -0.00192 121 3PY 0.00733 -0.00345 -0.00002 0.00120 0.00061 122 3PZ -0.00762 -0.02031 -0.00014 -0.00025 0.00243 123 4XX 0.00178 0.00101 0.00010 -0.00014 0.00001 124 4YY -0.00506 -0.00003 -0.00018 -0.00003 -0.00025 125 4ZZ 0.00134 -0.00003 0.00002 0.00017 0.00009 126 4XY -0.00022 -0.00093 -0.00005 0.00007 0.00001 127 4XZ 0.00078 -0.00191 0.00005 0.00008 -0.00001 128 4YZ -0.00249 -0.00173 -0.00019 0.00038 -0.00028 129 13 C 1S -0.00348 -0.00236 -0.00035 -0.00016 0.00006 130 2S 0.00517 0.00299 0.00054 0.00029 -0.00012 131 2PX 0.01160 0.01823 0.00036 -0.00029 0.00036 132 2PY -0.00780 0.01600 -0.00008 0.00184 -0.00130 133 2PZ 0.02514 0.00414 0.00076 -0.00088 0.00025 134 3S 0.02380 0.01168 0.00171 0.00200 -0.00190 135 3PX 0.01072 0.01062 0.00035 -0.00052 0.00053 136 3PY 0.00107 0.01567 0.00007 0.00223 -0.00173 137 3PZ 0.01506 0.00320 0.00046 -0.00037 -0.00022 138 4XX 0.00205 0.00065 0.00006 0.00001 -0.00005 139 4YY -0.00180 0.00018 0.00000 -0.00009 0.00003 140 4ZZ -0.00059 -0.00151 -0.00007 0.00003 0.00008 141 4XY -0.00012 -0.00093 0.00001 -0.00007 0.00016 142 4XZ 0.00124 0.00014 0.00001 0.00004 -0.00002 143 4YZ -0.00139 0.00026 0.00005 -0.00002 0.00011 144 14 C 1S 0.00523 -0.00358 -0.00080 0.00084 -0.00123 145 2S -0.00970 0.00673 0.00130 -0.00166 0.00202 146 2PX -0.01512 -0.00046 0.00055 -0.00297 0.00498 147 2PY 0.00586 -0.00698 0.00089 -0.00122 0.00142 148 2PZ -0.03845 0.01134 0.00258 -0.00318 0.00489 149 3S -0.02286 -0.00730 0.00150 -0.00463 0.00425 150 3PX -0.00354 0.00515 0.00067 -0.00173 0.00267 151 3PY 0.00722 -0.00017 0.00085 0.00016 0.00012 152 3PZ -0.01771 0.00544 0.00143 -0.00177 0.00200 153 4XX -0.00178 -0.00163 -0.00001 -0.00013 0.00034 154 4YY -0.00013 0.00133 0.00005 0.00035 -0.00027 155 4ZZ 0.00314 -0.00042 -0.00011 -0.00012 -0.00016 156 4XY -0.00105 -0.00007 0.00001 0.00008 0.00007 157 4XZ -0.00100 -0.00128 -0.00005 -0.00025 0.00033 158 4YZ -0.00167 0.00106 0.00009 0.00006 0.00005 159 15 C 1S -0.00664 0.00572 0.00197 0.00121 -0.00362 160 2S 0.01372 -0.03328 -0.00391 -0.00333 0.00683 161 2PX -0.00598 -0.06019 -0.00459 -0.00045 0.00424 162 2PY 0.00957 0.05156 0.00268 0.01327 -0.00905 163 2PZ 0.08830 -0.01037 -0.00489 -0.00352 -0.00331 164 3S 0.00712 -0.03122 -0.00338 -0.00245 0.00651 165 3PX -0.01722 -0.03951 -0.00206 -0.00142 0.00442 166 3PY 0.00191 0.01564 0.00127 0.00390 -0.00290 167 3PZ 0.04173 0.00711 -0.00047 -0.00120 -0.00262 168 4XX -0.00219 0.00056 0.00031 -0.00012 0.00007 169 4YY -0.00297 0.00071 -0.00004 0.00096 -0.00069 170 4ZZ 0.00397 0.00238 -0.00013 -0.00047 0.00016 171 4XY -0.00027 0.00168 0.00014 0.00005 -0.00003 172 4XZ -0.00080 -0.00240 -0.00008 -0.00026 0.00040 173 4YZ -0.00012 0.00183 0.00041 -0.00008 0.00031 174 16 H 1S 0.03854 0.06087 -0.00203 -0.00398 0.00568 175 2S 0.02568 0.04162 0.00088 -0.00348 0.00601 176 17 H 1S 0.01990 0.00236 0.00081 0.00187 0.00087 177 2S 0.03592 0.00210 0.00146 -0.00152 0.00200 178 18 H 1S -0.03275 0.00183 -0.00046 -0.00128 -0.00063 179 2S -0.04660 -0.00343 -0.00112 -0.00111 -0.00081 180 19 H 1S -0.01297 -0.00567 -0.00017 0.00009 0.00061 181 2S -0.01711 -0.00733 -0.00038 -0.00011 0.00099 182 20 H 1S 0.02578 -0.00545 -0.00086 0.00025 -0.00164 183 2S 0.03337 -0.00234 -0.00103 0.00042 -0.00286 184 21 H 1S -0.00018 0.01405 -0.00033 0.00812 -0.00390 185 2S -0.00648 0.02119 0.00003 0.00887 -0.00647 186 22 H 1S -0.00227 -0.00078 0.00050 0.00001 -0.00025 187 2S -0.00083 -0.00003 0.00001 0.00008 0.00050 188 23 H 1S 0.00498 -0.00836 0.00027 -0.00022 0.00005 189 2S 0.00939 0.00074 0.00023 -0.00044 0.00039 96 97 98 99 100 96 4XY 0.00077 97 4XZ 0.00002 0.00070 98 4YZ 0.00032 0.00039 0.00134 99 11 C 1S 0.00004 0.00043 0.00025 2.05282 100 2S -0.00009 -0.00120 0.00026 -0.06255 0.32755 101 2PX -0.01330 0.00055 -0.00001 0.00140 -0.00252 102 2PY -0.00061 -0.00204 0.00122 0.00096 0.00037 103 2PZ -0.00048 -0.00043 -0.01310 -0.00131 -0.00543 104 3S -0.00172 -0.00212 -0.00433 -0.15830 0.24228 105 3PX -0.00840 0.00081 0.00212 -0.00113 0.00315 106 3PY -0.00184 -0.00050 -0.00016 0.00251 -0.01345 107 3PZ 0.00254 -0.00078 -0.00298 -0.00982 0.03047 108 4XX 0.00007 -0.00002 -0.00010 -0.01240 -0.01304 109 4YY 0.00013 0.00013 -0.00006 -0.01693 -0.00310 110 4ZZ -0.00030 0.00007 0.00003 -0.01781 -0.00165 111 4XY 0.00034 -0.00017 0.00044 0.00134 -0.00253 112 4XZ 0.00017 0.00000 -0.00026 -0.00350 0.00742 113 4YZ 0.00044 0.00026 0.00091 0.00175 -0.00281 114 12 C 1S -0.00018 -0.00027 -0.00211 0.01820 -0.03656 115 2S 0.00030 0.00062 0.00444 -0.03388 0.06338 116 2PX -0.00906 0.00203 0.00466 -0.01248 0.02888 117 2PY -0.00090 0.00086 0.00633 -0.03914 0.07809 118 2PZ 0.00719 0.00005 0.00605 -0.06920 0.14402 119 3S 0.00034 0.00094 0.00699 -0.01204 0.03990 120 3PX -0.00702 0.00233 0.00236 0.00123 -0.00105 121 3PY -0.00063 0.00008 0.00322 -0.01123 0.02913 122 3PZ 0.00475 0.00025 0.00246 -0.01450 0.03845 123 4XX -0.00025 0.00002 -0.00016 0.00274 -0.00570 124 4YY -0.00002 -0.00012 -0.00015 0.00162 -0.00337 125 4ZZ 0.00023 -0.00001 -0.00012 -0.00434 0.00759 126 4XY -0.00017 -0.00005 0.00015 -0.00115 0.00233 127 4XZ -0.00047 0.00007 0.00009 -0.00133 0.00236 128 4YZ 0.00009 -0.00005 0.00029 -0.00435 0.00871 129 13 C 1S 0.00019 -0.00011 0.00014 -0.00306 0.00583 130 2S -0.00042 0.00015 -0.00067 0.00645 -0.01548 131 2PX 0.00099 -0.00019 -0.00117 0.00664 -0.01796 132 2PY 0.00100 -0.00036 0.00007 -0.00145 0.00334 133 2PZ -0.00074 0.00048 -0.00095 0.01299 -0.03365 134 3S -0.00316 0.00127 -0.00103 0.00807 -0.01543 135 3PX 0.00054 -0.00016 -0.00135 0.00507 -0.01254 136 3PY 0.00070 -0.00043 0.00022 -0.00350 0.00783 137 3PZ -0.00025 0.00036 -0.00098 0.00772 -0.01717 138 4XX -0.00043 0.00007 0.00011 0.00040 -0.00111 139 4YY 0.00006 -0.00001 -0.00010 0.00066 -0.00161 140 4ZZ 0.00040 -0.00004 0.00011 -0.00193 0.00383 141 4XY -0.00004 0.00014 0.00020 -0.00036 0.00095 142 4XZ 0.00000 0.00002 0.00009 -0.00028 0.00057 143 4YZ -0.00006 0.00013 0.00019 -0.00043 0.00131 144 14 C 1S 0.00009 -0.00097 -0.00088 -0.00268 0.00518 145 2S -0.00010 0.00212 0.00188 0.00477 -0.00902 146 2PX -0.00083 0.00441 0.00293 0.00575 -0.00900 147 2PY -0.00141 0.00173 0.00217 -0.00392 0.00924 148 2PZ -0.00066 0.00494 0.00269 0.00545 -0.01011 149 3S 0.00151 0.00276 0.00347 0.01276 -0.02471 150 3PX 0.00010 0.00257 0.00249 0.00400 -0.00652 151 3PY -0.00119 0.00113 0.00223 -0.00322 0.00783 152 3PZ 0.00006 0.00265 0.00177 0.00300 -0.00542 153 4XX 0.00024 -0.00028 0.00002 -0.00003 0.00016 154 4YY -0.00006 -0.00006 -0.00004 -0.00013 0.00028 155 4ZZ -0.00026 0.00023 -0.00020 -0.00007 -0.00015 156 4XY -0.00006 0.00010 0.00004 -0.00012 0.00054 157 4XZ -0.00008 0.00020 -0.00006 0.00034 -0.00061 158 4YZ -0.00005 0.00018 0.00002 -0.00016 0.00069 159 15 C 1S 0.00128 -0.00125 0.00482 -0.00341 0.00805 160 2S -0.00250 0.00243 -0.00896 0.00799 -0.01931 161 2PX 0.00553 -0.00985 -0.00406 0.00013 0.00050 162 2PY -0.00056 -0.00316 -0.00230 -0.01143 0.02691 163 2PZ -0.00434 0.00243 -0.00891 0.00945 -0.03038 164 3S -0.00289 -0.00011 -0.01073 0.00707 -0.01923 165 3PX 0.00489 -0.00561 -0.00132 0.00155 -0.00071 166 3PY 0.00013 0.00002 -0.00060 -0.00344 0.00954 167 3PZ -0.00336 0.00236 -0.00332 0.00614 -0.01691 168 4XX 0.00022 -0.00014 0.00052 0.00018 -0.00032 169 4YY -0.00013 -0.00045 -0.00038 -0.00185 0.00428 170 4ZZ 0.00017 0.00046 0.00038 0.00103 -0.00218 171 4XY 0.00001 0.00021 -0.00005 0.00017 -0.00048 172 4XZ -0.00009 0.00017 0.00030 0.00042 -0.00068 173 4YZ 0.00014 0.00007 0.00039 0.00123 -0.00226 174 16 H 1S 0.00595 0.00815 0.01198 0.01228 -0.02561 175 2S 0.00552 0.00608 0.01152 0.01413 -0.02480 176 17 H 1S -0.00413 -0.00003 -0.00776 -0.06046 0.11437 177 2S -0.00450 0.00047 -0.00807 -0.01307 0.02613 178 18 H 1S 0.00001 -0.00045 -0.00187 0.01202 -0.02505 179 2S 0.00060 -0.00118 -0.00241 0.01331 -0.02557 180 19 H 1S 0.00118 -0.00007 0.00062 -0.00765 0.01861 181 2S 0.00307 -0.00015 0.00105 -0.01117 0.02682 182 20 H 1S -0.00075 -0.00061 -0.00052 -0.00055 0.00025 183 2S -0.00152 -0.00015 -0.00176 -0.00112 0.00004 184 21 H 1S -0.00110 -0.00251 -0.00540 -0.00834 0.01854 185 2S -0.00127 -0.00294 -0.00316 -0.01169 0.02553 186 22 H 1S 0.00095 -0.00152 -0.00018 -0.00129 0.00194 187 2S 0.00209 -0.00261 -0.00056 -0.00201 0.00358 188 23 H 1S -0.00205 0.00071 0.00073 0.00146 -0.00211 189 2S -0.00214 0.00074 0.00096 0.00149 -0.00233 101 102 103 104 105 101 2PX 0.35513 102 2PY 0.00139 0.41443 103 2PZ 0.03124 0.00023 0.40212 104 3S -0.00289 0.01318 0.04225 0.23664 105 3PX 0.21935 0.01071 -0.03525 -0.00651 0.14684 106 3PY 0.02694 0.13647 -0.00082 0.00804 0.02133 107 3PZ -0.04208 -0.01215 0.12270 0.02201 -0.04329 108 4XX -0.00071 -0.00285 0.00347 -0.00858 -0.00095 109 4YY -0.00128 0.01322 0.00403 -0.00280 -0.00122 110 4ZZ 0.00663 -0.01343 -0.00166 0.00017 0.00369 111 4XY -0.00125 0.00159 -0.00728 -0.00508 0.00039 112 4XZ -0.00288 -0.00738 0.00687 0.00602 -0.00244 113 4YZ -0.00873 0.00073 -0.01436 -0.00535 -0.00323 114 12 C 1S 0.01017 0.03660 0.07344 0.00946 -0.00716 115 2S -0.01982 -0.07635 -0.14774 0.01599 0.00750 116 2PX 0.18253 -0.00839 -0.12421 0.01399 0.12108 117 2PY 0.00825 -0.05065 -0.15361 0.09104 0.02348 118 2PZ -0.15742 -0.15687 -0.18247 0.06286 -0.07217 119 3S -0.00235 -0.05279 -0.16227 -0.02055 0.01946 120 3PX 0.13406 0.00029 -0.05750 0.00536 0.08769 121 3PY 0.01792 -0.00610 -0.06276 0.01667 0.01807 122 3PZ -0.08768 -0.07189 -0.04943 0.00405 -0.04372 123 4XX 0.00647 0.00276 0.00709 -0.00163 0.00328 124 4YY 0.00018 0.01232 0.00174 -0.00546 0.00019 125 4ZZ -0.00511 -0.00900 0.00395 0.00805 -0.00416 126 4XY 0.00459 0.00024 -0.00387 0.00182 0.00308 127 4XZ 0.01200 -0.00174 -0.00221 0.00125 0.00835 128 4YZ -0.00393 0.00305 -0.00980 0.00542 -0.00080 129 13 C 1S -0.00800 -0.00176 -0.01007 0.00444 -0.00641 130 2S 0.01868 0.00610 0.02653 -0.01030 0.01375 131 2PX -0.01460 0.00155 0.04034 0.01306 -0.02222 132 2PY -0.00706 0.00385 -0.00505 -0.01033 -0.00644 133 2PZ 0.02311 0.01219 0.03951 -0.02962 0.01984 134 3S 0.07166 -0.00867 0.03255 0.01325 0.04952 135 3PX -0.00725 -0.01112 0.03981 0.00855 -0.01467 136 3PY -0.01741 0.00438 -0.01675 0.00847 -0.01147 137 3PZ 0.00501 0.00144 0.02931 -0.00547 0.00461 138 4XX 0.00870 0.00080 -0.00240 -0.00076 0.00586 139 4YY 0.00031 0.00172 0.00373 -0.00258 -0.00027 140 4ZZ -0.00969 -0.00408 -0.00456 0.00336 -0.00567 141 4XY 0.00075 -0.00158 -0.00273 -0.00144 0.00150 142 4XZ -0.00042 -0.00098 -0.00335 0.00060 0.00016 143 4YZ 0.00133 -0.00070 -0.00275 0.00064 0.00078 144 14 C 1S -0.00449 0.00369 -0.00385 0.01310 -0.00380 145 2S 0.01318 -0.00692 0.00531 -0.02269 0.00986 146 2PX 0.01475 -0.01711 0.00024 -0.06531 0.02459 147 2PY 0.01091 -0.01170 -0.02809 0.01719 0.01252 148 2PZ 0.01766 -0.01848 -0.00079 -0.04681 0.01384 149 3S 0.01192 -0.02743 0.02149 -0.06191 0.01099 150 3PX 0.00231 -0.02113 -0.00157 -0.03593 0.00871 151 3PY 0.02237 -0.00754 -0.02812 0.01390 0.01970 152 3PZ -0.00005 -0.01411 0.00023 -0.02411 0.00260 153 4XX -0.00104 -0.00096 0.00004 -0.00046 -0.00163 154 4YY 0.00171 0.00189 0.00034 0.00085 0.00143 155 4ZZ -0.00005 -0.00125 -0.00056 0.00166 0.00045 156 4XY 0.00063 0.00033 -0.00079 -0.00174 0.00133 157 4XZ 0.00073 -0.00126 -0.00052 -0.00292 0.00088 158 4YZ -0.00022 -0.00093 -0.00099 0.00025 -0.00013 159 15 C 1S -0.00517 0.01241 -0.00307 -0.00219 0.00079 160 2S 0.01248 -0.03302 0.00919 -0.01800 0.00484 161 2PX -0.02110 0.00145 0.00883 -0.00515 -0.02907 162 2PY -0.00682 0.03368 -0.00518 0.08499 0.00007 163 2PZ 0.01520 -0.03577 0.01473 0.04253 -0.00316 164 3S 0.03006 -0.02492 0.04787 -0.00699 0.00547 165 3PX -0.03302 -0.01266 0.01348 -0.02003 -0.02961 166 3PY -0.01632 -0.00507 -0.00176 0.02323 -0.00540 167 3PZ 0.02826 -0.02794 0.01868 0.02045 0.01331 168 4XX -0.00004 -0.00146 0.00054 -0.00182 -0.00032 169 4YY 0.00018 0.00989 -0.00142 0.00642 0.00066 170 4ZZ -0.00229 -0.00349 0.00131 -0.00234 -0.00169 171 4XY -0.00264 -0.00131 0.00153 -0.00039 -0.00147 172 4XZ 0.00707 -0.00076 -0.00333 -0.00340 0.00531 173 4YZ 0.00036 -0.00717 0.00061 -0.00410 0.00031 174 16 H 1S -0.00303 -0.04306 -0.02281 -0.06018 0.00165 175 2S -0.01688 -0.08409 -0.04849 -0.06560 -0.00208 176 17 H 1S 0.10763 -0.13135 0.20430 0.11163 0.03750 177 2S 0.10358 -0.11578 0.18746 0.05136 0.03640 178 18 H 1S -0.00095 0.03529 0.02659 -0.05395 -0.00252 179 2S -0.00975 0.07177 0.04540 -0.05132 -0.00957 180 19 H 1S -0.02816 -0.01506 -0.01740 0.02091 -0.01983 181 2S -0.07206 -0.02253 -0.02836 0.02506 -0.04661 182 20 H 1S 0.00219 0.00239 -0.00167 0.01612 0.00418 183 2S -0.00426 0.00404 0.00328 0.02477 -0.00014 184 21 H 1S -0.00154 0.03521 -0.00164 0.05322 0.00063 185 2S 0.00349 0.06911 -0.01170 0.05941 0.00552 186 22 H 1S -0.00671 -0.00025 -0.00058 0.02356 -0.01369 187 2S -0.02593 -0.00482 0.00548 0.02297 -0.02957 188 23 H 1S 0.03905 0.00245 -0.01315 -0.01502 0.03448 189 2S 0.03688 -0.00134 -0.01425 -0.01375 0.02834 106 107 108 109 110 106 3PY 0.05805 107 3PZ -0.01309 0.05816 108 4XX -0.00047 0.00024 0.00073 109 4YY 0.00303 0.00086 0.00012 0.00115 110 4ZZ -0.00273 -0.00117 0.00023 -0.00055 0.00110 111 4XY -0.00047 -0.00152 0.00013 0.00010 -0.00021 112 4XZ -0.00263 0.00329 -0.00011 -0.00028 0.00017 113 4YZ -0.00013 -0.00261 -0.00002 0.00006 -0.00015 114 12 C 1S 0.00664 0.00572 0.00197 0.00121 -0.00362 115 2S -0.01372 -0.03328 -0.00391 -0.00333 0.00683 116 2PX 0.00594 -0.06024 -0.00460 -0.00045 0.00425 117 2PY 0.00957 -0.05154 -0.00268 -0.01327 0.00905 118 2PZ -0.08827 -0.01035 -0.00488 -0.00352 -0.00331 119 3S -0.00713 -0.03123 -0.00338 -0.00245 0.00650 120 3PX 0.01719 -0.03952 -0.00206 -0.00142 0.00442 121 3PY 0.00191 -0.01564 -0.00127 -0.00390 0.00289 122 3PZ -0.04172 0.00712 -0.00047 -0.00120 -0.00262 123 4XX 0.00219 0.00056 0.00031 -0.00012 0.00007 124 4YY 0.00297 0.00071 -0.00004 0.00096 -0.00069 125 4ZZ -0.00397 0.00238 -0.00013 -0.00047 0.00016 126 4XY -0.00027 -0.00168 -0.00014 -0.00005 0.00002 127 4XZ 0.00080 -0.00240 -0.00008 -0.00026 0.00040 128 4YZ -0.00012 -0.00183 -0.00041 0.00008 -0.00032 129 13 C 1S -0.00522 -0.00358 -0.00080 0.00084 -0.00123 130 2S 0.00969 0.00673 0.00130 -0.00166 0.00202 131 2PX 0.01513 -0.00045 0.00055 -0.00297 0.00498 132 2PY 0.00586 0.00697 -0.00089 0.00122 -0.00142 133 2PZ 0.03845 0.01133 0.00258 -0.00318 0.00489 134 3S 0.02282 -0.00727 0.00150 -0.00463 0.00426 135 3PX 0.00355 0.00515 0.00067 -0.00173 0.00267 136 3PY 0.00722 0.00016 -0.00085 -0.00016 -0.00012 137 3PZ 0.01771 0.00544 0.00143 -0.00177 0.00201 138 4XX 0.00178 -0.00163 -0.00001 -0.00013 0.00034 139 4YY 0.00013 0.00133 0.00005 0.00035 -0.00027 140 4ZZ -0.00314 -0.00042 -0.00011 -0.00012 -0.00016 141 4XY -0.00105 0.00007 -0.00001 -0.00008 -0.00007 142 4XZ 0.00100 -0.00128 -0.00005 -0.00025 0.00033 143 4YZ -0.00167 -0.00106 -0.00009 -0.00006 -0.00005 144 14 C 1S 0.00348 -0.00236 -0.00035 -0.00016 0.00006 145 2S -0.00517 0.00299 0.00054 0.00029 -0.00012 146 2PX -0.01162 0.01823 0.00036 -0.00029 0.00036 147 2PY -0.00780 -0.01600 0.00008 -0.00184 0.00130 148 2PZ -0.02513 0.00412 0.00076 -0.00088 0.00025 149 3S -0.02381 0.01168 0.00171 0.00200 -0.00190 150 3PX -0.01073 0.01061 0.00035 -0.00052 0.00053 151 3PY 0.00106 -0.01567 -0.00006 -0.00223 0.00173 152 3PZ -0.01505 0.00319 0.00046 -0.00037 -0.00022 153 4XX -0.00205 0.00065 0.00006 0.00001 -0.00005 154 4YY 0.00180 0.00018 0.00000 -0.00009 0.00003 155 4ZZ 0.00058 -0.00151 -0.00007 0.00003 0.00008 156 4XY -0.00012 0.00093 -0.00001 0.00007 -0.00016 157 4XZ -0.00124 0.00014 0.00001 0.00004 -0.00002 158 4YZ -0.00139 -0.00026 -0.00005 0.00002 -0.00011 159 15 C 1S 0.00504 0.00764 -0.00014 -0.00101 -0.00001 160 2S -0.01555 -0.00396 0.00036 0.00208 -0.00008 161 2PX -0.01317 0.01655 0.00090 0.00238 -0.00204 162 2PY 0.04883 0.00308 -0.00028 -0.00429 0.00059 163 2PZ 0.01167 -0.04323 -0.00089 0.00262 0.00258 164 3S -0.01195 0.00647 0.00071 0.00177 0.00061 165 3PX -0.02141 0.02112 0.00118 0.00132 -0.00192 166 3PY 0.00733 0.00345 0.00002 -0.00120 -0.00061 167 3PZ 0.00759 -0.02030 -0.00014 -0.00025 0.00243 168 4XX -0.00178 0.00101 0.00010 -0.00014 0.00001 169 4YY 0.00506 -0.00003 -0.00018 -0.00003 -0.00025 170 4ZZ -0.00134 -0.00003 0.00002 0.00017 0.00009 171 4XY -0.00021 0.00093 0.00005 -0.00007 -0.00001 172 4XZ -0.00078 -0.00191 0.00005 0.00008 -0.00001 173 4YZ -0.00249 0.00173 0.00020 -0.00038 0.00028 174 16 H 1S -0.01990 0.00236 0.00081 0.00186 0.00087 175 2S -0.03591 0.00209 0.00147 -0.00152 0.00200 176 17 H 1S -0.03856 0.06087 -0.00204 -0.00398 0.00568 177 2S -0.02570 0.04162 0.00088 -0.00348 0.00601 178 18 H 1S 0.00017 0.01405 -0.00033 0.00812 -0.00390 179 2S 0.00649 0.02118 0.00003 0.00887 -0.00647 180 19 H 1S -0.02578 -0.00543 -0.00086 0.00025 -0.00164 181 2S -0.03336 -0.00233 -0.00103 0.00042 -0.00286 182 20 H 1S 0.01296 -0.00566 -0.00017 0.00009 0.00061 183 2S 0.01710 -0.00732 -0.00039 -0.00010 0.00099 184 21 H 1S 0.03275 0.00182 -0.00046 -0.00128 -0.00063 185 2S 0.04659 -0.00344 -0.00112 -0.00111 -0.00081 186 22 H 1S -0.00497 -0.00837 0.00027 -0.00023 0.00005 187 2S -0.00937 0.00073 0.00023 -0.00045 0.00039 188 23 H 1S 0.00226 -0.00079 0.00050 0.00001 -0.00025 189 2S 0.00082 -0.00005 0.00001 0.00008 0.00050 111 112 113 114 115 111 4XY 0.00077 112 4XZ -0.00002 0.00070 113 4YZ 0.00032 -0.00039 0.00134 114 12 C 1S -0.00128 -0.00125 -0.00482 2.05493 115 2S 0.00250 0.00243 0.00896 -0.06108 0.32601 116 2PX -0.00553 -0.00985 0.00406 -0.00137 -0.00135 117 2PY -0.00056 0.00317 -0.00230 0.00186 0.00372 118 2PZ 0.00434 0.00244 0.00890 -0.00409 0.00569 119 3S 0.00289 -0.00010 0.01073 -0.19676 0.28867 120 3PX -0.00490 -0.00561 0.00132 -0.00513 0.00814 121 3PY 0.00013 -0.00002 -0.00060 -0.00718 -0.00824 122 3PZ 0.00337 0.00237 0.00332 0.00797 -0.01693 123 4XX -0.00022 -0.00014 -0.00052 -0.01164 -0.01268 124 4YY 0.00013 -0.00045 0.00038 -0.01845 0.00165 125 4ZZ -0.00017 0.00046 -0.00038 -0.01376 -0.00746 126 4XY 0.00001 -0.00021 -0.00005 0.00144 -0.00305 127 4XZ 0.00009 0.00017 -0.00030 -0.00268 0.00572 128 4YZ 0.00014 -0.00007 0.00039 -0.00106 0.00231 129 13 C 1S -0.00009 -0.00097 0.00088 0.01244 -0.02357 130 2S 0.00010 0.00212 -0.00188 -0.02396 0.03949 131 2PX 0.00083 0.00441 -0.00293 -0.04789 0.10346 132 2PY -0.00141 -0.00173 0.00218 0.02376 -0.04950 133 2PZ 0.00066 0.00494 -0.00270 -0.04593 0.09408 134 3S -0.00151 0.00276 -0.00347 0.00573 0.02217 135 3PX -0.00010 0.00256 -0.00249 -0.00940 0.03226 136 3PY -0.00119 -0.00113 0.00223 0.00508 -0.00885 137 3PZ -0.00006 0.00265 -0.00177 -0.00844 0.03022 138 4XX -0.00024 -0.00028 -0.00002 -0.00124 0.00155 139 4YY 0.00006 -0.00006 0.00004 0.00066 -0.00218 140 4ZZ 0.00026 0.00023 0.00020 -0.00153 0.00225 141 4XY -0.00006 -0.00010 0.00004 0.00307 -0.00570 142 4XZ 0.00008 0.00020 0.00006 -0.00455 0.00898 143 4YZ -0.00005 -0.00018 0.00002 0.00296 -0.00534 144 14 C 1S -0.00019 -0.00011 -0.00014 -0.00188 0.00452 145 2S 0.00042 0.00015 0.00067 0.00482 -0.00915 146 2PX -0.00099 -0.00019 0.00117 0.00233 -0.01073 147 2PY 0.00100 0.00036 0.00007 -0.01008 0.02606 148 2PZ 0.00074 0.00048 0.00095 0.00332 -0.00980 149 3S 0.00316 0.00127 0.00103 -0.00249 -0.01275 150 3PX -0.00054 -0.00016 0.00135 -0.00056 -0.00524 151 3PY 0.00070 0.00043 0.00022 -0.00694 0.02183 152 3PZ 0.00025 0.00037 0.00098 -0.00007 -0.00677 153 4XX 0.00043 0.00007 -0.00011 0.00016 -0.00042 154 4YY -0.00006 -0.00001 0.00010 -0.00049 0.00081 155 4ZZ -0.00040 -0.00004 -0.00011 -0.00026 0.00065 156 4XY -0.00004 -0.00014 0.00020 0.00116 -0.00266 157 4XZ 0.00000 0.00002 -0.00009 0.00026 -0.00086 158 4YZ -0.00006 -0.00013 0.00019 0.00106 -0.00215 159 15 C 1S 0.00018 -0.00027 0.00211 -0.00459 0.00658 160 2S -0.00030 0.00062 -0.00444 0.00658 -0.01954 161 2PX 0.00906 0.00203 -0.00466 0.00370 -0.00844 162 2PY -0.00091 -0.00086 0.00633 -0.01012 0.02795 163 2PZ -0.00719 0.00004 -0.00605 -0.00313 0.01041 164 3S -0.00033 0.00094 -0.00699 0.02759 -0.02935 165 3PX 0.00702 0.00233 -0.00235 0.00343 -0.00830 166 3PY -0.00063 -0.00008 0.00322 -0.01020 0.00626 167 3PZ -0.00475 0.00025 -0.00246 -0.00252 0.00976 168 4XX 0.00025 0.00002 0.00016 -0.00044 -0.00028 169 4YY 0.00002 -0.00012 0.00015 -0.00079 0.00055 170 4ZZ -0.00023 -0.00001 0.00012 -0.00044 -0.00001 171 4XY -0.00017 0.00005 0.00015 0.00018 -0.00039 172 4XZ 0.00047 0.00007 -0.00009 0.00002 0.00048 173 4YZ 0.00009 0.00005 0.00029 -0.00037 0.00055 174 16 H 1S 0.00413 -0.00003 0.00776 -0.00745 0.01733 175 2S 0.00449 0.00047 0.00806 -0.01207 0.02472 176 17 H 1S -0.00595 0.00814 -0.01198 0.01303 -0.02812 177 2S -0.00552 0.00607 -0.01153 0.01856 -0.03297 178 18 H 1S 0.00110 -0.00250 0.00540 -0.05975 0.11313 179 2S 0.00127 -0.00294 0.00316 -0.01318 0.02654 180 19 H 1S 0.00076 -0.00061 0.00052 0.00836 -0.01923 181 2S 0.00152 -0.00015 0.00176 0.01324 -0.02578 182 20 H 1S -0.00118 -0.00007 -0.00062 -0.00412 0.01082 183 2S -0.00307 -0.00015 -0.00105 -0.00541 0.01200 184 21 H 1S -0.00001 -0.00045 0.00187 -0.00248 0.00754 185 2S -0.00060 -0.00118 0.00241 -0.00361 0.01354 186 22 H 1S 0.00205 0.00071 -0.00073 -0.00199 0.00839 187 2S 0.00214 0.00074 -0.00096 -0.00264 0.00790 188 23 H 1S -0.00095 -0.00152 0.00018 0.00784 -0.02317 189 2S -0.00209 -0.00261 0.00057 0.01198 -0.02844 116 117 118 119 120 116 2PX 0.34894 117 2PY -0.01258 0.41139 118 2PZ 0.03322 0.01965 0.39187 119 3S 0.04140 -0.00161 0.00464 0.29349 120 3PX 0.20160 0.02642 -0.03982 0.03133 0.13462 121 3PY 0.02143 0.13269 0.01206 0.00439 0.02085 122 3PZ -0.04362 -0.00315 0.16554 -0.02126 -0.05105 123 4XX 0.00008 0.00550 -0.00825 -0.01007 0.00215 124 4YY 0.00441 -0.02175 -0.00238 0.00408 0.00070 125 4ZZ -0.00382 0.00996 0.00779 -0.00795 -0.00300 126 4XY 0.00712 0.00232 0.00298 -0.00191 0.00336 127 4XZ 0.00068 0.00586 -0.00628 0.00466 0.00247 128 4YZ 0.00357 0.00095 0.01164 0.00247 0.00016 129 13 C 1S 0.03605 -0.02998 0.04417 0.00108 0.00169 130 2S -0.07417 0.05502 -0.09017 0.01379 -0.01259 131 2PX -0.10572 0.09324 -0.15607 0.06877 -0.04386 132 2PY 0.08845 -0.03189 0.07095 -0.03177 0.03958 133 2PZ -0.13904 0.08295 -0.13097 0.09341 -0.03896 134 3S -0.05708 0.11781 -0.11984 -0.00960 0.01348 135 3PX -0.05664 0.04712 -0.07740 0.01393 -0.02372 136 3PY 0.04984 0.00330 0.03351 -0.00118 0.02542 137 3PZ -0.07257 0.04278 -0.05940 0.02439 -0.02246 138 4XX 0.00791 0.00281 -0.00507 0.00362 0.00668 139 4YY 0.00159 -0.00988 0.00164 -0.00155 -0.00046 140 4ZZ -0.00636 0.00274 0.00848 -0.00028 -0.00567 141 4XY 0.00320 0.00243 0.00651 -0.00384 0.00178 142 4XZ -0.00379 0.00623 -0.00420 0.00794 -0.00102 143 4YZ 0.00633 0.00254 0.00393 -0.00519 0.00285 144 14 C 1S -0.00257 0.00948 -0.00507 0.00064 -0.00005 145 2S 0.01152 -0.01815 0.01179 -0.00690 0.00390 146 2PX 0.01515 -0.00543 0.01074 0.01495 0.01465 147 2PY -0.02638 0.03534 -0.01528 0.02631 -0.01498 148 2PZ 0.00895 -0.00623 0.01170 -0.01131 0.00689 149 3S -0.02501 -0.08000 0.03944 -0.00946 -0.02909 150 3PX 0.01173 -0.00077 0.01384 0.01044 0.00962 151 3PY -0.01113 0.05358 -0.01823 0.01954 -0.00004 152 3PZ 0.00007 -0.00805 0.01469 -0.00765 0.00018 153 4XX -0.00365 -0.00128 0.00196 -0.00068 -0.00402 154 4YY 0.00065 0.00189 -0.00247 0.00049 0.00173 155 4ZZ 0.00200 0.00081 -0.00116 0.00034 0.00215 156 4XY 0.00330 -0.00360 0.00442 -0.00074 0.00167 157 4XZ 0.00015 -0.00083 0.00124 -0.00067 0.00003 158 4YZ 0.00485 -0.00280 0.00362 -0.00239 0.00205 159 15 C 1S 0.00371 0.01012 -0.00313 0.02760 0.00344 160 2S -0.00847 -0.02795 0.01042 -0.02936 -0.00832 161 2PX -0.10395 -0.02501 0.03146 -0.01386 -0.09452 162 2PY 0.02507 0.03608 -0.01683 0.03316 0.02864 163 2PZ 0.03147 0.01682 -0.05690 -0.02658 0.04062 164 3S -0.01389 -0.03316 -0.02657 -0.04354 -0.01188 165 3PX -0.09454 -0.02860 0.04064 -0.01186 -0.08215 166 3PY 0.00785 -0.01048 0.02200 0.00696 0.00690 167 3PZ 0.02866 0.01663 -0.04660 -0.00805 0.03535 168 4XX -0.00117 -0.00089 0.00130 0.00016 -0.00161 169 4YY 0.00142 0.00117 -0.00177 0.00058 0.00113 170 4ZZ 0.00073 -0.00036 0.00002 0.00039 0.00100 171 4XY -0.00017 -0.00082 0.00109 -0.00050 0.00039 172 4XZ -0.00135 0.00009 0.00096 0.00045 -0.00136 173 4YZ 0.00099 0.00066 0.00217 0.00199 0.00057 174 16 H 1S -0.00073 0.01536 0.03355 0.03976 -0.00069 175 2S -0.00396 0.03065 0.06995 0.04600 -0.00681 176 17 H 1S -0.00994 -0.00382 -0.04386 -0.05138 0.00536 177 2S -0.02489 0.00037 -0.09601 -0.05570 0.00628 178 18 H 1S 0.03566 -0.26354 -0.01522 0.11156 0.00247 179 2S 0.02581 -0.24292 0.00121 0.03261 -0.00817 180 19 H 1S 0.00781 -0.00216 0.03480 -0.03973 -0.00862 181 2S -0.00588 -0.01065 0.08286 -0.04433 -0.02830 182 20 H 1S -0.00465 0.01090 -0.01587 0.01435 0.00147 183 2S -0.00031 0.02099 -0.02862 0.01288 0.01138 184 21 H 1S 0.00733 0.00905 -0.00837 0.00683 0.00886 185 2S 0.02067 0.02463 -0.02720 0.01579 0.02053 186 22 H 1S -0.02436 0.00437 -0.00381 -0.00715 -0.02214 187 2S -0.03232 0.01229 -0.00476 -0.00385 -0.02881 188 23 H 1S 0.02370 -0.00467 0.01467 -0.01004 0.02696 189 2S 0.06285 -0.00793 0.01758 -0.00441 0.04471 121 122 123 124 125 121 3PY 0.05433 122 3PZ -0.00137 0.08687 123 4XX 0.00209 -0.00292 0.00127 124 4YY -0.00642 -0.00124 -0.00040 0.00185 125 4ZZ 0.00273 0.00383 0.00022 -0.00083 0.00134 126 4XY 0.00167 0.00000 0.00012 -0.00016 0.00014 127 4XZ 0.00207 -0.00273 0.00009 -0.00034 -0.00007 128 4YZ 0.00083 0.00367 -0.00033 0.00008 0.00006 129 13 C 1S -0.00483 0.00524 -0.00217 0.00156 -0.00144 130 2S 0.01502 -0.01806 0.00325 -0.00345 0.00169 131 2PX 0.00852 -0.05917 -0.00835 -0.00282 0.00376 132 2PY -0.01132 0.02976 -0.00373 0.00945 -0.00316 133 2PZ 0.01734 -0.04189 0.00581 -0.00289 -0.00993 134 3S 0.02719 -0.03147 0.00542 -0.00724 0.00264 135 3PX 0.00357 -0.02816 -0.00303 -0.00228 0.00258 136 3PY -0.00175 0.00868 -0.00205 0.00365 -0.00115 137 3PZ 0.00471 -0.01696 0.00314 -0.00214 -0.00367 138 4XX 0.00209 -0.00403 0.00072 -0.00025 -0.00050 139 4YY -0.00350 0.00121 -0.00030 0.00084 -0.00035 140 4ZZ 0.00007 0.00431 -0.00057 -0.00041 0.00080 141 4XY 0.00226 0.00329 0.00043 -0.00024 0.00003 142 4XZ 0.00120 -0.00202 -0.00031 -0.00014 -0.00018 143 4YZ 0.00178 0.00106 -0.00007 -0.00018 0.00051 144 14 C 1S 0.00297 -0.00497 0.00045 -0.00142 0.00046 145 2S -0.00873 0.00965 -0.00095 0.00319 -0.00115 146 2PX 0.02170 0.02705 -0.00047 0.00069 -0.00134 147 2PY 0.01261 -0.01785 0.00244 -0.00808 0.00239 148 2PZ 0.01255 0.01019 -0.00109 0.00084 -0.00022 149 3S -0.02681 0.03638 -0.00264 0.00575 -0.00201 150 3PX 0.01197 0.01674 0.00002 -0.00023 -0.00031 151 3PY 0.01613 -0.01327 0.00159 -0.00556 0.00155 152 3PZ 0.00303 0.01048 -0.00061 0.00032 0.00032 153 4XX 0.00000 0.00059 -0.00003 -0.00010 0.00014 154 4YY 0.00037 -0.00042 0.00006 0.00009 -0.00005 155 4ZZ -0.00033 -0.00125 0.00010 -0.00023 0.00002 156 4XY 0.00002 0.00246 0.00019 0.00016 -0.00019 157 4XZ 0.00076 0.00127 -0.00006 0.00006 -0.00004 158 4YZ -0.00053 0.00114 -0.00022 0.00012 0.00025 159 15 C 1S 0.01021 -0.00253 -0.00044 -0.00079 -0.00044 160 2S -0.00627 0.00978 -0.00028 0.00055 -0.00001 161 2PX -0.00785 0.02866 -0.00117 0.00141 0.00073 162 2PY -0.01048 -0.01665 0.00089 -0.00117 0.00036 163 2PZ -0.02201 -0.04661 0.00130 -0.00176 0.00002 164 3S -0.00697 -0.00803 0.00016 0.00058 0.00039 165 3PX -0.00689 0.03537 -0.00161 0.00113 0.00100 166 3PY -0.01224 0.00961 -0.00008 0.00026 0.00042 167 3PZ -0.00962 -0.03039 0.00069 -0.00130 0.00006 168 4XX 0.00008 0.00069 0.00004 -0.00005 0.00011 169 4YY -0.00026 -0.00130 -0.00005 0.00037 -0.00018 170 4ZZ -0.00042 0.00006 0.00011 -0.00018 0.00007 171 4XY -0.00061 0.00089 -0.00008 0.00010 0.00000 172 4XZ 0.00046 0.00148 -0.00005 -0.00001 -0.00011 173 4YZ 0.00084 0.00190 -0.00002 -0.00011 0.00007 174 16 H 1S 0.00619 0.02891 -0.00008 -0.00252 0.00052 175 2S 0.01435 0.04556 -0.00094 -0.00366 0.00154 176 17 H 1S -0.00707 -0.01815 0.00274 -0.00556 0.00659 177 2S -0.00968 -0.03606 0.00426 -0.00527 0.00408 178 18 H 1S -0.08502 -0.01081 -0.00811 0.01662 -0.01016 179 2S -0.07297 0.00333 -0.00547 0.01575 -0.00812 180 19 H 1S 0.00045 0.01726 -0.00315 -0.00269 0.00875 181 2S -0.00503 0.03715 -0.00458 -0.00207 0.00871 182 20 H 1S -0.00439 -0.00935 0.00148 -0.00152 -0.00049 183 2S -0.00184 -0.01854 0.00239 -0.00248 -0.00056 184 21 H 1S -0.00887 -0.00707 0.00003 0.00087 -0.00035 185 2S -0.00299 -0.01990 0.00000 0.00156 -0.00131 186 22 H 1S -0.00996 -0.01260 -0.00032 -0.00102 0.00150 187 2S -0.00251 -0.01210 -0.00043 -0.00202 0.00252 188 23 H 1S 0.01210 0.00690 0.00852 -0.00239 -0.00292 189 2S 0.01396 -0.00203 0.00744 -0.00166 -0.00322 126 127 128 129 130 126 4XY 0.00038 127 4XZ 0.00002 0.00090 128 4YZ 0.00024 -0.00012 0.00071 129 13 C 1S 0.00239 -0.00437 0.00280 2.05093 130 2S -0.00462 0.00808 -0.00538 -0.05356 0.30675 131 2PX -0.00336 0.00314 -0.00632 0.00216 -0.00247 132 2PY -0.00343 -0.00565 -0.00256 0.00197 -0.00049 133 2PZ -0.00554 0.00345 -0.00441 0.00106 -0.00015 134 3S -0.00422 0.01029 -0.00641 -0.18822 0.28344 135 3PX -0.00160 0.00109 -0.00361 -0.00084 -0.00408 136 3PY -0.00156 -0.00312 -0.00078 -0.00045 -0.00297 137 3PZ -0.00259 0.00117 -0.00221 0.00065 -0.00480 138 4XX 0.00023 0.00024 0.00007 -0.01716 -0.00165 139 4YY -0.00017 -0.00032 -0.00012 -0.01550 -0.00526 140 4ZZ 0.00011 -0.00005 0.00032 -0.01720 -0.00155 141 4XY 0.00014 -0.00001 0.00019 -0.00095 0.00184 142 4XZ -0.00017 0.00018 -0.00010 0.00087 -0.00221 143 4YZ 0.00025 0.00001 0.00011 -0.00108 0.00202 144 14 C 1S 0.00079 0.00011 0.00080 0.01005 -0.01959 145 2S -0.00142 -0.00021 -0.00154 -0.01959 0.03093 146 2PX -0.00047 0.00108 -0.00075 -0.00332 0.00746 147 2PY 0.00547 0.00207 0.00493 0.06220 -0.12851 148 2PZ -0.00059 0.00078 -0.00059 -0.00194 0.00416 149 3S -0.00197 -0.00035 -0.00156 0.00743 0.01043 150 3PX -0.00015 0.00028 -0.00036 -0.00123 0.00546 151 3PY 0.00250 0.00257 0.00195 0.01339 -0.04076 152 3PZ -0.00042 0.00025 -0.00007 -0.00141 0.00468 153 4XX 0.00020 -0.00013 0.00011 0.00213 -0.00499 154 4YY -0.00026 0.00024 -0.00023 -0.00691 0.01194 155 4ZZ 0.00012 0.00004 0.00014 0.00191 -0.00471 156 4XY 0.00005 -0.00006 0.00017 -0.00028 0.00034 157 4XZ -0.00001 0.00006 -0.00001 -0.00003 0.00021 158 4YZ 0.00011 -0.00007 0.00011 -0.00016 0.00014 159 15 C 1S -0.00018 0.00002 0.00037 -0.00188 0.00482 160 2S 0.00039 0.00047 -0.00055 0.00452 -0.00915 161 2PX 0.00017 -0.00135 -0.00098 -0.00258 0.01152 162 2PY -0.00082 -0.00009 0.00066 -0.00947 0.01815 163 2PZ -0.00109 0.00096 -0.00217 -0.00507 0.01180 164 3S 0.00050 0.00045 -0.00199 0.00063 -0.00690 165 3PX -0.00039 -0.00136 -0.00057 -0.00005 0.00391 166 3PY -0.00061 -0.00046 0.00084 -0.00297 0.00873 167 3PZ -0.00089 0.00148 -0.00190 -0.00497 0.00965 168 4XX 0.00008 -0.00005 0.00002 0.00045 -0.00095 169 4YY -0.00010 -0.00001 0.00011 -0.00142 0.00319 170 4ZZ 0.00000 -0.00011 -0.00007 0.00046 -0.00115 171 4XY -0.00018 -0.00011 -0.00008 -0.00079 0.00142 172 4XZ 0.00011 0.00039 0.00003 0.00011 -0.00021 173 4YZ -0.00008 -0.00003 -0.00021 -0.00080 0.00154 174 16 H 1S -0.00010 -0.00007 -0.00104 -0.00076 0.00121 175 2S -0.00001 -0.00003 -0.00036 -0.00031 0.00002 176 17 H 1S -0.00010 0.00402 -0.00406 -0.00724 0.01592 177 2S -0.00095 0.00382 -0.00629 -0.00969 0.02215 178 18 H 1S -0.00237 -0.00185 0.00063 0.01192 -0.02350 179 2S -0.00162 -0.00344 0.00082 0.01495 -0.02651 180 19 H 1S 0.00196 0.00197 0.00112 -0.05232 0.10153 181 2S 0.00230 -0.00141 0.00287 -0.00563 0.02059 182 20 H 1S 0.00075 0.00039 0.00062 0.00750 -0.01927 183 2S 0.00054 0.00039 0.00067 0.00828 -0.01896 184 21 H 1S -0.00061 -0.00011 0.00036 -0.00735 0.01455 185 2S -0.00078 0.00002 0.00046 -0.00920 0.01851 186 22 H 1S 0.00086 -0.00039 0.00054 0.00849 -0.02092 187 2S 0.00114 -0.00120 0.00035 0.01082 -0.02314 188 23 H 1S 0.00078 0.00298 0.00156 -0.05287 0.10266 189 2S 0.00205 0.00037 0.00201 -0.00681 0.02188 131 132 133 134 135 131 2PX 0.39947 132 2PY 0.00273 0.38112 133 2PZ -0.00826 0.00398 0.40014 134 3S 0.02738 0.00449 0.02952 0.31660 135 3PX 0.18488 0.00135 0.00023 0.01342 0.08894 136 3PY 0.00883 0.17478 0.00087 0.00454 0.00399 137 3PZ 0.00274 0.00166 0.17903 0.01442 0.00470 138 4XX -0.01425 -0.00838 0.01102 0.00061 -0.00655 139 4YY 0.00119 0.01525 0.00028 -0.00513 0.00060 140 4ZZ 0.00942 -0.01006 -0.01441 -0.00144 0.00412 141 4XY -0.01373 -0.00047 0.00100 0.00145 -0.00648 142 4XZ 0.01147 0.00052 0.00894 -0.00055 0.00512 143 4YZ 0.00120 -0.00053 -0.01458 0.00172 0.00046 144 14 C 1S -0.00334 -0.06220 -0.00195 0.00743 -0.00123 145 2S 0.00749 0.12851 0.00418 0.01043 0.00547 146 2PX 0.00232 0.00257 0.00518 0.00697 -0.00956 147 2PY -0.00264 -0.31517 0.00032 -0.12405 0.00028 148 2PZ 0.00518 -0.00038 0.00449 0.00172 0.00000 149 3S 0.00701 0.12405 0.00173 -0.02347 0.00318 150 3PX -0.00954 -0.00031 -0.00001 0.00318 -0.00936 151 3PY 0.01497 -0.14740 0.00992 -0.02728 0.00757 152 3PZ -0.00255 -0.00429 -0.00656 0.00286 -0.00269 153 4XX 0.00014 -0.00739 -0.00084 -0.00733 0.00053 154 4YY -0.00050 0.00832 -0.00005 0.01334 -0.00060 155 4ZZ -0.00084 -0.00779 -0.00006 -0.00345 -0.00042 156 4XY -0.01106 0.00012 0.00061 0.00013 -0.00558 157 4XZ -0.00040 -0.00087 -0.00033 -0.00019 -0.00055 158 4YZ 0.00058 -0.00013 -0.01102 0.00030 0.00002 159 15 C 1S 0.00233 0.01008 0.00332 -0.00249 -0.00056 160 2S -0.01074 -0.02605 -0.00980 -0.01274 -0.00525 161 2PX 0.01517 0.02639 0.00895 -0.02495 0.01175 162 2PY 0.00543 0.03533 0.00623 0.08000 0.00077 163 2PZ 0.01074 0.01527 0.01170 0.03943 0.01384 164 3S 0.01493 -0.02630 -0.01128 -0.00944 0.01044 165 3PX 0.01466 0.01498 0.00689 -0.02904 0.00963 166 3PY -0.02169 0.01261 -0.01257 0.02681 -0.01197 167 3PZ 0.02706 0.01784 0.01018 0.03636 0.01674 168 4XX -0.00047 -0.00243 -0.00109 -0.00265 0.00002 169 4YY 0.00069 0.00808 0.00084 0.00575 -0.00022 170 4ZZ -0.00134 -0.00239 -0.00022 -0.00201 -0.00032 171 4XY 0.00048 0.00547 0.00059 0.00198 0.00015 172 4XZ 0.00108 -0.00207 0.00078 -0.00035 0.00028 173 4YZ 0.00075 0.00493 0.00059 0.00156 0.00036 174 16 H 1S 0.00236 0.00106 0.00145 0.00394 0.00101 175 2S -0.00181 0.00123 -0.00429 0.00086 -0.00221 176 17 H 1S 0.02366 -0.01142 0.02601 0.04113 0.02444 177 2S 0.04595 -0.01668 0.05318 0.05161 0.03545 178 18 H 1S -0.02590 0.03152 -0.02255 -0.07035 -0.02243 179 2S -0.05279 0.05874 -0.04428 -0.07135 -0.03188 180 19 H 1S 0.05702 -0.09043 -0.24609 0.07881 0.02312 181 2S 0.05732 -0.07745 -0.22659 -0.00346 0.02450 182 20 H 1S -0.00768 -0.02963 0.02137 -0.02030 -0.00206 183 2S -0.02007 -0.05420 0.03577 -0.01041 -0.00787 184 21 H 1S 0.00328 0.03619 0.00280 0.04866 -0.00061 185 2S 0.01493 0.05934 0.01380 0.05329 0.00390 186 22 H 1S 0.02233 -0.02680 -0.00813 -0.03329 0.01771 187 2S 0.03249 -0.05106 -0.01880 -0.03854 0.02212 188 23 H 1S -0.24471 -0.08045 0.06947 0.08698 -0.11388 189 2S -0.21798 -0.06585 0.06407 0.00977 -0.09998 136 137 138 139 140 136 3PY 0.08740 137 3PZ 0.00054 0.08364 138 4XX -0.00340 0.00440 0.00161 139 4YY 0.00599 0.00026 -0.00038 0.00123 140 4ZZ -0.00421 -0.00604 -0.00066 -0.00029 0.00156 141 4XY -0.00089 0.00022 0.00053 -0.00020 -0.00031 142 4XZ 0.00077 0.00403 -0.00012 0.00003 0.00001 143 4YZ -0.00034 -0.00671 -0.00036 -0.00016 0.00052 144 14 C 1S -0.01339 -0.00141 0.00213 -0.00691 0.00191 145 2S 0.04076 0.00469 -0.00499 0.01194 -0.00471 146 2PX -0.01500 -0.00257 0.00014 -0.00050 -0.00084 147 2PY -0.14739 0.00426 0.00739 -0.00832 0.00779 148 2PZ -0.00995 -0.00656 -0.00084 -0.00006 -0.00005 149 3S 0.02727 0.00286 -0.00733 0.01334 -0.00345 150 3PX -0.00758 -0.00270 0.00053 -0.00060 -0.00042 151 3PY -0.06679 0.00690 0.00364 -0.00464 0.00364 152 3PZ -0.00692 -0.00628 -0.00072 -0.00028 0.00062 153 4XX -0.00364 -0.00072 0.00003 -0.00009 0.00031 154 4YY 0.00464 -0.00028 -0.00009 -0.00007 -0.00023 155 4ZZ -0.00364 0.00061 0.00031 -0.00023 0.00014 156 4XY -0.00025 -0.00008 0.00041 -0.00008 -0.00029 157 4XZ -0.00122 -0.00054 -0.00002 -0.00008 0.00004 158 4YZ 0.00018 -0.00516 -0.00030 -0.00007 0.00041 159 15 C 1S 0.00694 -0.00008 0.00016 -0.00049 -0.00026 160 2S -0.02183 -0.00678 -0.00041 0.00081 0.00065 161 2PX 0.01115 0.00009 -0.00365 0.00065 0.00200 162 2PY 0.05357 0.00806 0.00128 -0.00189 -0.00081 163 2PZ 0.01823 0.01469 0.00196 -0.00247 -0.00116 164 3S -0.01954 -0.00763 -0.00068 0.00049 0.00034 165 3PX 0.00004 0.00019 -0.00403 0.00173 0.00215 166 3PY 0.01613 -0.00304 0.00000 -0.00037 0.00033 167 3PZ 0.01327 0.01047 0.00058 -0.00042 -0.00125 168 4XX -0.00159 -0.00061 -0.00003 0.00006 0.00010 169 4YY 0.00556 0.00032 -0.00010 0.00009 -0.00023 170 4ZZ -0.00155 0.00032 0.00014 -0.00005 0.00001 171 4XY 0.00250 0.00042 -0.00020 0.00026 -0.00012 172 4XZ -0.00257 0.00025 -0.00013 0.00024 0.00004 173 4YZ 0.00195 0.00007 -0.00011 0.00023 -0.00014 174 16 H 1S 0.00013 -0.00072 -0.00012 -0.00007 0.00081 175 2S -0.00083 -0.00433 -0.00076 -0.00031 0.00188 176 17 H 1S -0.01411 0.01728 0.00073 0.00006 -0.00217 177 2S -0.01672 0.03123 0.00122 -0.00009 -0.00316 178 18 H 1S 0.00898 -0.01992 -0.00107 0.00654 -0.00226 179 2S 0.01737 -0.02753 -0.00228 0.00714 -0.00258 180 19 H 1S -0.04111 -0.11026 -0.00782 -0.00511 0.01314 181 2S -0.03434 -0.09887 -0.00873 -0.00338 0.01364 182 20 H 1S -0.01691 0.01669 0.00168 0.00191 -0.00098 183 2S -0.02234 0.02285 0.00396 -0.00144 -0.00103 184 21 H 1S 0.03681 0.00266 -0.00016 -0.00012 -0.00079 185 2S 0.04916 0.00734 0.00001 0.00026 -0.00199 186 22 H 1S -0.01207 -0.00087 -0.00159 0.00270 0.00161 187 2S -0.01847 -0.00801 -0.00111 -0.00043 0.00325 188 23 H 1S -0.04154 0.02492 0.01313 -0.00579 -0.00706 189 2S -0.03169 0.02280 0.01314 -0.00444 -0.00742 141 142 143 144 145 141 4XY 0.00089 142 4XZ -0.00040 0.00065 143 4YZ 0.00001 -0.00032 0.00095 144 14 C 1S 0.00027 -0.00003 0.00016 2.05093 145 2S -0.00034 0.00021 -0.00014 -0.05356 0.30675 146 2PX 0.01106 -0.00040 -0.00058 0.00216 -0.00247 147 2PY 0.00012 0.00087 -0.00014 -0.00197 0.00050 148 2PZ -0.00061 -0.00033 0.01102 0.00106 -0.00015 149 3S -0.00012 -0.00019 -0.00030 -0.18822 0.28345 150 3PX 0.00558 -0.00054 -0.00002 -0.00085 -0.00408 151 3PY -0.00026 0.00122 0.00018 0.00045 0.00297 152 3PZ 0.00008 -0.00054 0.00516 0.00065 -0.00479 153 4XX -0.00041 -0.00002 0.00030 -0.01716 -0.00165 154 4YY 0.00008 -0.00008 0.00007 -0.01550 -0.00526 155 4ZZ 0.00029 0.00004 -0.00041 -0.01720 -0.00155 156 4XY 0.00073 -0.00033 -0.00011 0.00095 -0.00184 157 4XZ 0.00033 -0.00005 0.00025 0.00087 -0.00221 158 4YZ -0.00011 -0.00025 0.00079 0.00108 -0.00202 159 15 C 1S -0.00116 0.00026 -0.00106 0.01244 -0.02396 160 2S 0.00266 -0.00086 0.00215 -0.02357 0.03949 161 2PX -0.00330 0.00015 -0.00485 0.03607 -0.07421 162 2PY -0.00360 0.00083 -0.00279 0.02997 -0.05499 163 2PZ -0.00442 0.00124 -0.00362 0.04416 -0.09016 164 3S 0.00074 -0.00067 0.00238 0.00108 0.01380 165 3PX -0.00167 0.00002 -0.00205 0.00169 -0.01259 166 3PY 0.00002 -0.00076 -0.00053 0.00483 -0.01501 167 3PZ -0.00246 0.00127 -0.00114 0.00524 -0.01806 168 4XX -0.00019 -0.00006 0.00022 -0.00217 0.00325 169 4YY -0.00016 0.00006 -0.00012 0.00156 -0.00345 170 4ZZ 0.00019 -0.00004 -0.00025 -0.00143 0.00169 171 4XY 0.00005 0.00001 0.00011 -0.00238 0.00462 172 4XZ 0.00006 0.00006 0.00007 -0.00437 0.00809 173 4YZ 0.00017 0.00001 0.00011 -0.00280 0.00538 174 16 H 1S 0.00086 0.00019 0.00072 -0.00724 0.01592 175 2S 0.00188 0.00024 0.00174 -0.00969 0.02215 176 17 H 1S -0.00056 -0.00042 -0.00069 -0.00076 0.00122 177 2S -0.00134 0.00063 -0.00166 -0.00031 0.00002 178 18 H 1S -0.00353 -0.00070 -0.00328 -0.00735 0.01455 179 2S -0.00143 -0.00284 -0.00149 -0.00920 0.01851 180 19 H 1S -0.00170 -0.00471 0.01046 0.00750 -0.01927 181 2S -0.00232 -0.00364 0.00945 0.00827 -0.01896 182 20 H 1S 0.00207 0.00076 -0.00760 -0.05232 0.10153 183 2S 0.00259 0.00070 -0.00746 -0.00563 0.02059 184 21 H 1S -0.00162 0.00031 -0.00123 0.01192 -0.02350 185 2S -0.00254 0.00110 -0.00178 0.01495 -0.02651 186 22 H 1S -0.00756 0.00077 0.00233 -0.05287 0.10266 187 2S -0.00705 0.00066 0.00265 -0.00681 0.02188 188 23 H 1S 0.00990 -0.00625 -0.00220 0.00849 -0.02092 189 2S 0.00888 -0.00502 -0.00252 0.01083 -0.02314 146 147 148 149 150 146 2PX 0.39946 147 2PY -0.00273 0.38112 148 2PZ -0.00826 -0.00398 0.40015 149 3S 0.02740 -0.00449 0.02951 0.31665 150 3PX 0.18488 -0.00135 0.00022 0.01344 0.08895 151 3PY -0.00883 0.17478 -0.00087 -0.00454 -0.00399 152 3PZ 0.00274 -0.00166 0.17902 0.01442 0.00470 153 4XX -0.01423 0.00838 0.01103 0.00061 -0.00654 154 4YY 0.00118 -0.01525 0.00027 -0.00513 0.00060 155 4ZZ 0.00941 0.01006 -0.01441 -0.00144 0.00411 156 4XY 0.01373 -0.00048 -0.00100 -0.00145 0.00648 157 4XZ 0.01148 -0.00052 0.00893 -0.00055 0.00512 158 4YZ -0.00121 -0.00053 0.01458 -0.00172 -0.00046 159 15 C 1S -0.04791 -0.02373 -0.04592 0.00574 -0.00940 160 2S 0.10350 0.04945 0.09405 0.02216 0.03227 161 2PX -0.10585 -0.08843 -0.13906 -0.05717 -0.05672 162 2PY -0.09322 -0.03182 -0.08287 -0.11778 -0.04711 163 2PZ -0.15611 -0.07088 -0.13092 -0.11982 -0.07741 164 3S 0.06881 0.03173 0.09340 -0.00961 0.01392 165 3PX -0.04390 -0.03957 -0.03898 0.01346 -0.02375 166 3PY -0.00852 -0.01130 -0.01734 -0.02718 -0.00356 167 3PZ -0.05918 -0.02974 -0.04187 -0.03145 -0.02816 168 4XX -0.00835 0.00373 0.00582 0.00542 -0.00302 169 4YY -0.00282 -0.00944 -0.00290 -0.00724 -0.00228 170 4ZZ 0.00375 0.00316 -0.00993 0.00263 0.00258 171 4XY 0.00337 -0.00344 0.00553 0.00421 0.00160 172 4XZ 0.00315 0.00565 0.00345 0.01030 0.00109 173 4YZ 0.00632 -0.00256 0.00441 0.00641 0.00361 174 16 H 1S 0.02367 0.01141 0.02600 0.04112 0.02444 175 2S 0.04597 0.01667 0.05317 0.05161 0.03546 176 17 H 1S 0.00236 -0.00106 0.00145 0.00393 0.00100 177 2S -0.00181 -0.00123 -0.00429 0.00085 -0.00221 178 18 H 1S 0.00327 -0.03619 0.00279 0.04866 -0.00062 179 2S 0.01492 -0.05935 0.01379 0.05329 0.00390 180 19 H 1S -0.00768 0.02963 0.02138 -0.02028 -0.00205 181 2S -0.02008 0.05420 0.03578 -0.01038 -0.00787 182 20 H 1S 0.05697 0.09046 -0.24609 0.07882 0.02310 183 2S 0.05726 0.07747 -0.22660 -0.00345 0.02448 184 21 H 1S -0.02591 -0.03150 -0.02255 -0.07035 -0.02244 185 2S -0.05281 -0.05871 -0.04426 -0.07135 -0.03189 186 22 H 1S -0.24467 0.08050 0.06956 0.08698 -0.11387 187 2S -0.21795 0.06589 0.06414 0.00976 -0.09997 188 23 H 1S 0.02234 0.02680 -0.00813 -0.03330 0.01771 189 2S 0.03250 0.05106 -0.01877 -0.03857 0.02211 151 152 153 154 155 151 3PY 0.08741 152 3PZ -0.00054 0.08364 153 4XX 0.00340 0.00441 0.00161 154 4YY -0.00599 0.00025 -0.00038 0.00123 155 4ZZ 0.00421 -0.00604 -0.00066 -0.00029 0.00156 156 4XY -0.00089 -0.00022 -0.00053 0.00020 0.00031 157 4XZ -0.00077 0.00403 -0.00012 0.00003 0.00001 158 4YZ -0.00034 0.00671 0.00036 0.00016 -0.00052 159 15 C 1S -0.00508 -0.00844 -0.00124 0.00066 -0.00153 160 2S 0.00883 0.03021 0.00156 -0.00218 0.00225 161 2PX -0.04981 -0.07260 0.00790 0.00160 -0.00636 162 2PY 0.00333 -0.04274 -0.00282 0.00988 -0.00273 163 2PZ -0.03348 -0.05937 -0.00508 0.00164 0.00848 164 3S 0.00117 0.02437 0.00363 -0.00155 -0.00028 165 3PX -0.02540 -0.02247 0.00668 -0.00045 -0.00567 166 3PY -0.00174 -0.00469 -0.00209 0.00350 -0.00006 167 3PZ -0.00868 -0.01694 -0.00403 0.00122 0.00431 168 4XX 0.00205 0.00314 0.00072 -0.00030 -0.00057 169 4YY -0.00365 -0.00214 -0.00025 0.00084 -0.00041 170 4ZZ 0.00115 -0.00367 -0.00050 -0.00035 0.00080 171 4XY -0.00156 0.00259 -0.00023 0.00017 -0.00011 172 4XZ 0.00312 0.00117 0.00024 -0.00032 -0.00005 173 4YZ -0.00078 0.00221 -0.00007 0.00012 -0.00032 174 16 H 1S 0.01410 0.01727 0.00073 0.00006 -0.00217 175 2S 0.01671 0.03122 0.00122 -0.00009 -0.00316 176 17 H 1S -0.00013 -0.00072 -0.00013 -0.00007 0.00081 177 2S 0.00083 -0.00434 -0.00076 -0.00031 0.00187 178 18 H 1S -0.03681 0.00265 -0.00016 -0.00012 -0.00078 179 2S -0.04916 0.00733 0.00001 0.00025 -0.00199 180 19 H 1S 0.01691 0.01670 0.00168 0.00190 -0.00097 181 2S 0.02234 0.02287 0.00396 -0.00145 -0.00103 182 20 H 1S 0.04112 -0.11025 -0.00783 -0.00511 0.01314 183 2S 0.03435 -0.09887 -0.00873 -0.00337 0.01364 184 21 H 1S -0.00897 -0.01991 -0.00107 0.00654 -0.00226 185 2S -0.01735 -0.02752 -0.00228 0.00714 -0.00258 186 22 H 1S 0.04156 0.02496 0.01312 -0.00578 -0.00705 187 2S 0.03171 0.02283 0.01314 -0.00444 -0.00741 188 23 H 1S 0.01206 -0.00087 -0.00159 0.00270 0.00160 189 2S 0.01847 -0.00802 -0.00110 -0.00044 0.00324 156 157 158 159 160 156 4XY 0.00089 157 4XZ 0.00040 0.00065 158 4YZ 0.00001 0.00032 0.00095 159 15 C 1S -0.00307 -0.00456 -0.00296 2.05494 160 2S 0.00569 0.00898 0.00534 -0.06108 0.32600 161 2PX -0.00321 -0.00380 -0.00633 -0.00137 -0.00135 162 2PY 0.00244 -0.00623 0.00254 -0.00186 -0.00372 163 2PZ -0.00650 -0.00419 -0.00393 -0.00409 0.00570 164 3S 0.00384 0.00794 0.00518 -0.19679 0.28870 165 3PX -0.00178 -0.00103 -0.00284 -0.00513 0.00815 166 3PY 0.00226 -0.00120 0.00179 0.00719 0.00823 167 3PZ -0.00329 -0.00202 -0.00106 0.00797 -0.01694 168 4XX -0.00043 -0.00031 0.00007 -0.01165 -0.01268 169 4YY 0.00024 -0.00014 0.00018 -0.01845 0.00165 170 4ZZ -0.00003 -0.00018 -0.00051 -0.01376 -0.00746 171 4XY 0.00014 0.00017 0.00025 -0.00144 0.00305 172 4XZ 0.00001 0.00018 -0.00001 -0.00268 0.00572 173 4YZ 0.00019 0.00010 0.00011 0.00106 -0.00231 174 16 H 1S 0.00056 -0.00043 0.00069 0.01303 -0.02811 175 2S 0.00134 0.00063 0.00166 0.01856 -0.03297 176 17 H 1S -0.00086 0.00019 -0.00072 -0.00745 0.01733 177 2S -0.00188 0.00024 -0.00174 -0.01207 0.02472 178 18 H 1S 0.00162 0.00031 0.00123 -0.00248 0.00754 179 2S 0.00254 0.00110 0.00178 -0.00361 0.01354 180 19 H 1S -0.00208 0.00076 0.00760 -0.00412 0.01081 181 2S -0.00260 0.00070 0.00746 -0.00540 0.01200 182 20 H 1S 0.00170 -0.00470 -0.01047 0.00836 -0.01923 183 2S 0.00232 -0.00364 -0.00946 0.01324 -0.02578 184 21 H 1S 0.00354 -0.00070 0.00328 -0.05974 0.11313 185 2S 0.00143 -0.00284 0.00149 -0.01318 0.02653 186 22 H 1S -0.00990 -0.00626 0.00221 0.00784 -0.02317 187 2S -0.00889 -0.00503 0.00252 0.01198 -0.02844 188 23 H 1S 0.00756 0.00078 -0.00233 -0.00199 0.00839 189 2S 0.00705 0.00066 -0.00265 -0.00265 0.00790 161 162 163 164 165 161 2PX 0.34894 162 2PY 0.01261 0.41139 163 2PZ 0.03322 -0.01966 0.39186 164 3S 0.04145 0.00158 0.00461 0.29360 165 3PX 0.20155 -0.02643 -0.03980 0.03137 0.13457 166 3PY -0.02146 0.13272 -0.01203 -0.00444 -0.02087 167 3PZ -0.04361 0.00316 0.16555 -0.02129 -0.05103 168 4XX 0.00007 -0.00550 -0.00826 -0.01007 0.00214 169 4YY 0.00443 0.02175 -0.00237 0.00408 0.00070 170 4ZZ -0.00382 -0.00996 0.00779 -0.00795 -0.00300 171 4XY -0.00712 0.00233 -0.00297 0.00191 -0.00336 172 4XZ 0.00067 -0.00585 -0.00628 0.00466 0.00247 173 4YZ -0.00357 0.00096 -0.01163 -0.00247 -0.00016 174 16 H 1S -0.00993 0.00382 -0.04387 -0.05137 0.00537 175 2S -0.02489 -0.00036 -0.09601 -0.05570 0.00627 176 17 H 1S -0.00074 -0.01536 0.03355 0.03976 -0.00070 177 2S -0.00397 -0.03065 0.06995 0.04600 -0.00682 178 18 H 1S 0.00732 -0.00905 -0.00836 0.00684 0.00885 179 2S 0.02062 -0.02463 -0.02719 0.01579 0.02051 180 19 H 1S -0.00464 -0.01089 -0.01587 0.01433 0.00149 181 2S -0.00029 -0.02098 -0.02861 0.01286 0.01141 182 20 H 1S 0.00781 0.00216 0.03480 -0.03973 -0.00861 183 2S -0.00586 0.01065 0.08286 -0.04435 -0.02827 184 21 H 1S 0.03573 0.26354 -0.01521 0.11157 0.00249 185 2S 0.02587 0.24291 0.00122 0.03260 -0.00815 186 22 H 1S 0.02370 0.00466 0.01466 -0.01004 0.02695 187 2S 0.06285 0.00792 0.01757 -0.00441 0.04468 188 23 H 1S -0.02438 -0.00437 -0.00382 -0.00713 -0.02216 189 2S -0.03234 -0.01229 -0.00477 -0.00383 -0.02884 166 167 168 169 170 166 3PY 0.05437 167 3PZ 0.00140 0.08687 168 4XX -0.00209 -0.00293 0.00127 169 4YY 0.00642 -0.00124 -0.00040 0.00185 170 4ZZ -0.00273 0.00383 0.00022 -0.00083 0.00134 171 4XY 0.00167 0.00001 -0.00012 0.00016 -0.00014 172 4XZ -0.00207 -0.00273 0.00009 -0.00034 -0.00007 173 4YZ 0.00083 -0.00367 0.00033 -0.00008 -0.00006 174 16 H 1S 0.00706 -0.01816 0.00274 -0.00556 0.00659 175 2S 0.00967 -0.03606 0.00426 -0.00527 0.00408 176 17 H 1S -0.00619 0.02891 -0.00008 -0.00253 0.00052 177 2S -0.01435 0.04555 -0.00094 -0.00367 0.00154 178 18 H 1S 0.00887 -0.00706 0.00003 0.00087 -0.00035 179 2S 0.00300 -0.01989 0.00000 0.00156 -0.00131 180 19 H 1S 0.00439 -0.00933 0.00148 -0.00152 -0.00049 181 2S 0.00184 -0.01852 0.00239 -0.00248 -0.00056 182 20 H 1S -0.00045 0.01725 -0.00315 -0.00269 0.00875 183 2S 0.00504 0.03715 -0.00459 -0.00207 0.00871 184 21 H 1S 0.08502 -0.01080 -0.00811 0.01662 -0.01016 185 2S 0.07297 0.00334 -0.00547 0.01575 -0.00812 186 22 H 1S -0.01211 0.00690 0.00852 -0.00238 -0.00292 187 2S -0.01398 -0.00202 0.00744 -0.00166 -0.00322 188 23 H 1S 0.00996 -0.01261 -0.00032 -0.00102 0.00149 189 2S 0.00250 -0.01211 -0.00043 -0.00202 0.00252 171 172 173 174 175 171 4XY 0.00038 172 4XZ -0.00002 0.00090 173 4YZ 0.00024 0.00012 0.00071 174 16 H 1S 0.00010 0.00402 0.00406 0.21724 175 2S 0.00095 0.00382 0.00629 0.17508 0.16429 176 17 H 1S 0.00010 -0.00007 0.00104 -0.02200 -0.02493 177 2S 0.00001 -0.00003 0.00036 -0.02493 -0.03128 178 18 H 1S 0.00061 -0.00011 -0.00036 -0.00954 -0.01804 179 2S 0.00078 0.00002 -0.00046 -0.02017 -0.02680 180 19 H 1S -0.00075 0.00039 -0.00062 0.00337 0.00973 181 2S -0.00054 0.00038 -0.00067 0.00687 0.01666 182 20 H 1S -0.00196 0.00197 -0.00112 -0.00920 -0.02129 183 2S -0.00230 -0.00141 -0.00287 -0.02202 -0.03595 184 21 H 1S 0.00237 -0.00185 -0.00063 -0.02322 -0.02695 185 2S 0.00162 -0.00344 -0.00082 -0.02780 -0.03281 186 22 H 1S -0.00078 0.00297 -0.00156 0.00019 -0.00467 187 2S -0.00206 0.00037 -0.00201 0.00013 -0.00454 188 23 H 1S -0.00087 -0.00039 -0.00054 -0.00040 0.00019 189 2S -0.00114 -0.00120 -0.00035 0.00029 -0.00060 176 177 178 179 180 176 17 H 1S 0.21724 177 2S 0.17509 0.16430 178 18 H 1S -0.02322 -0.02696 0.21689 179 2S -0.02781 -0.03282 0.17480 0.16313 180 19 H 1S -0.00920 -0.02130 -0.01313 -0.00817 0.21677 181 2S -0.02202 -0.03595 -0.01111 -0.00323 0.17930 182 20 H 1S 0.00337 0.00973 -0.00710 -0.01833 -0.02802 183 2S 0.00687 0.01666 -0.01349 -0.02634 -0.03300 184 21 H 1S -0.00954 -0.01804 0.00167 -0.00097 -0.00709 185 2S -0.02017 -0.02680 -0.00097 -0.00328 -0.01833 186 22 H 1S -0.00040 0.00018 -0.00553 -0.01301 0.01642 187 2S 0.00028 -0.00060 -0.01238 -0.01781 0.02855 188 23 H 1S 0.00019 -0.00468 -0.00866 -0.00363 -0.02461 189 2S 0.00012 -0.00455 -0.00561 -0.00187 -0.05111 181 182 183 184 185 181 2S 0.17241 182 20 H 1S -0.03300 0.21677 183 2S -0.03951 0.17930 0.17240 184 21 H 1S -0.01348 -0.01313 -0.01112 0.21689 185 2S -0.02633 -0.00818 -0.00323 0.17480 0.16312 186 22 H 1S 0.03290 -0.02461 -0.05553 -0.00866 -0.00363 187 2S 0.04385 -0.05110 -0.06290 -0.00561 -0.00187 188 23 H 1S -0.05553 0.01641 0.03287 -0.00554 -0.01301 189 2S -0.06292 0.02853 0.04382 -0.01239 -0.01781 186 187 188 189 186 22 H 1S 0.21519 187 2S 0.17213 0.15964 188 23 H 1S -0.03097 -0.03287 0.21519 189 2S -0.03287 -0.03048 0.17214 0.15965 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.04988 2 2S -0.01438 0.34507 3 2PX 0.00000 0.00000 0.38994 4 2PY 0.00000 0.00000 0.00000 0.29478 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.46070 6 3S -0.02752 0.21127 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07401 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.04063 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09174 10 4XX -0.00134 -0.00129 0.00000 0.00000 0.00000 11 4YY -0.00104 -0.00714 0.00000 0.00000 0.00000 12 4ZZ -0.00144 0.00069 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00017 -0.00050 -0.00005 -0.00019 18 2PX 0.00000 -0.00051 -0.00057 -0.00033 -0.00046 19 2PY 0.00000 -0.00020 -0.00023 -0.00001 -0.00005 20 2PZ 0.00000 0.00001 -0.00040 -0.00024 0.00001 21 3S 0.00007 -0.00077 -0.00349 0.00049 -0.00159 22 3PX 0.00024 -0.00342 -0.00246 -0.00178 -0.00220 23 3PY 0.00007 -0.00115 -0.00025 -0.00087 0.00017 24 3PZ -0.00002 0.00097 -0.00079 -0.00083 0.00003 25 4XX 0.00000 0.00004 0.00014 0.00003 0.00005 26 4YY 0.00000 -0.00001 -0.00003 0.00000 -0.00001 27 4ZZ 0.00000 0.00001 0.00003 0.00001 0.00001 28 4XY 0.00000 0.00002 0.00007 0.00000 0.00002 29 4XZ 0.00000 0.00001 0.00008 -0.00001 0.00002 30 4YZ 0.00000 0.00002 0.00005 0.00000 0.00001 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00017 -0.00050 -0.00005 -0.00019 33 2PX 0.00000 -0.00052 -0.00057 -0.00033 -0.00046 34 2PY 0.00000 -0.00020 -0.00023 -0.00001 -0.00005 35 2PZ 0.00000 0.00001 -0.00040 -0.00024 0.00001 36 3S 0.00007 -0.00077 -0.00349 0.00049 -0.00159 37 3PX 0.00024 -0.00342 -0.00246 -0.00178 -0.00220 38 3PY 0.00007 -0.00114 -0.00024 -0.00087 0.00017 39 3PZ -0.00002 0.00097 -0.00079 -0.00083 0.00003 40 4XX 0.00000 0.00004 0.00014 0.00003 0.00005 41 4YY 0.00000 -0.00001 -0.00003 0.00000 -0.00001 42 4ZZ 0.00000 0.00001 0.00003 0.00001 0.00001 43 4XY 0.00000 0.00002 0.00007 0.00000 0.00002 44 4XZ 0.00000 0.00001 0.00008 -0.00001 0.00002 45 4YZ 0.00000 0.00002 0.00005 0.00000 0.00001 46 4 H 1S -0.00195 0.03454 0.00448 0.00000 0.09812 47 2S -0.00120 0.01835 0.00136 0.00000 0.05860 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00019 0.00031 0.00014 0.00020 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00019 0.00031 0.00014 0.00020 52 7 H 1S -0.00180 0.03145 0.06353 0.00000 0.03563 53 2S -0.00075 0.01103 0.03865 0.00000 0.02489 54 8 O 1S 0.00000 -0.00002 -0.00021 -0.00042 -0.00003 55 2S -0.00001 0.00026 0.00431 0.00845 0.00060 56 2PX -0.00009 0.00486 0.00280 0.01805 0.00095 57 2PY -0.00022 0.01278 0.01955 0.02363 0.00265 58 2PZ -0.00001 0.00045 0.00092 0.00242 -0.00034 59 3S 0.00079 -0.01391 0.00530 0.00751 0.00095 60 3PX -0.00067 0.00714 -0.00185 0.01885 0.00035 61 3PY -0.00307 0.03008 0.02628 0.01948 0.00331 62 3PZ -0.00002 -0.00002 0.00031 0.00197 -0.00370 63 4XX -0.00001 0.00015 -0.00040 -0.00013 0.00004 64 4YY -0.00016 0.00282 0.00333 0.00188 0.00040 65 4ZZ 0.00000 -0.00022 -0.00025 -0.00030 0.00005 66 4XY -0.00013 0.00151 0.00008 0.00119 0.00023 67 4XZ 0.00000 0.00003 -0.00002 -0.00003 0.00046 68 4YZ -0.00001 0.00013 0.00010 -0.00003 0.00064 69 9 O 1S 0.00000 -0.00002 -0.00021 -0.00042 -0.00003 70 2S -0.00001 0.00026 0.00430 0.00844 0.00060 71 2PX -0.00009 0.00486 0.00280 0.01805 0.00094 72 2PY -0.00022 0.01278 0.01954 0.02363 0.00265 73 2PZ -0.00001 0.00044 0.00092 0.00241 -0.00034 74 3S 0.00079 -0.01390 0.00529 0.00750 0.00095 75 3PX -0.00067 0.00714 -0.00185 0.01885 0.00035 76 3PY -0.00307 0.03007 0.02628 0.01950 0.00331 77 3PZ -0.00002 -0.00002 0.00031 0.00197 -0.00370 78 4XX -0.00001 0.00015 -0.00040 -0.00013 0.00004 79 4YY -0.00016 0.00282 0.00333 0.00189 0.00040 80 4ZZ 0.00000 -0.00022 -0.00025 -0.00030 0.00005 81 4XY -0.00013 0.00151 0.00008 0.00119 0.00022 82 4XZ 0.00000 0.00003 -0.00002 -0.00003 0.00046 83 4YZ -0.00001 0.00013 0.00010 -0.00003 0.00064 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 90 3PX 0.00000 -0.00007 -0.00005 0.00001 -0.00001 91 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PZ 0.00000 -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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 105 3PX 0.00000 -0.00007 -0.00005 0.00001 -0.00001 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00000 0.00001 0.00001 0.00000 120 3PX 0.00000 0.00001 0.00002 0.00003 0.00000 121 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 3S 0.00000 0.00000 0.00001 0.00001 0.00000 165 3PX 0.00000 0.00001 0.00002 0.00003 0.00000 166 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.23162 7 3PX 0.00000 0.05548 8 3PY 0.00000 0.00000 0.02776 9 3PZ 0.00000 0.00000 0.00000 0.06558 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00243 11 4YY -0.00789 0.00000 0.00000 0.00000 -0.00038 12 4ZZ 0.00298 0.00000 0.00000 0.00000 -0.00021 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00010 0.00029 0.00003 0.00009 0.00000 17 2S -0.00108 -0.00351 -0.00050 -0.00101 0.00003 18 2PX -0.00375 0.00031 -0.00201 -0.00140 0.00016 19 2PY -0.00142 -0.00101 -0.00009 -0.00016 -0.00002 20 2PZ -0.00004 -0.00346 -0.00105 0.00004 0.00008 21 3S 0.00114 -0.00871 0.00058 -0.00128 -0.00025 22 3PX -0.00717 0.00156 -0.00176 -0.00325 0.00049 23 3PY -0.00271 0.00029 0.00005 -0.00026 0.00008 24 3PZ 0.00295 -0.00414 -0.00046 -0.00045 0.00008 25 4XX 0.00005 0.00006 -0.00002 0.00043 -0.00001 26 4YY -0.00010 -0.00021 0.00003 -0.00006 0.00000 27 4ZZ 0.00006 0.00050 -0.00001 -0.00011 0.00001 28 4XY 0.00006 0.00013 -0.00008 0.00001 0.00001 29 4XZ -0.00004 0.00005 -0.00009 0.00000 0.00002 30 4YZ 0.00007 0.00004 -0.00004 0.00000 0.00000 31 3 C 1S 0.00010 0.00029 0.00003 0.00009 0.00000 32 2S -0.00108 -0.00351 -0.00050 -0.00101 0.00003 33 2PX -0.00375 0.00031 -0.00201 -0.00140 0.00016 34 2PY -0.00142 -0.00101 -0.00009 -0.00016 -0.00002 35 2PZ -0.00004 -0.00346 -0.00105 0.00004 0.00008 36 3S 0.00114 -0.00870 0.00058 -0.00128 -0.00025 37 3PX -0.00717 0.00157 -0.00176 -0.00325 0.00049 38 3PY -0.00271 0.00029 0.00005 -0.00026 0.00008 39 3PZ 0.00296 -0.00414 -0.00046 -0.00045 0.00008 40 4XX 0.00005 0.00006 -0.00002 0.00043 -0.00001 41 4YY -0.00010 -0.00021 0.00003 -0.00006 0.00000 42 4ZZ 0.00006 0.00050 -0.00001 -0.00011 0.00001 43 4XY 0.00006 0.00013 -0.00008 0.00001 0.00001 44 4XZ -0.00004 0.00005 -0.00009 0.00000 0.00002 45 4YZ 0.00007 0.00004 -0.00004 0.00000 0.00000 46 4 H 1S 0.03952 0.00463 0.00000 0.04427 -0.00138 47 2S 0.02208 0.00351 0.00000 0.03579 -0.00404 48 5 H 1S 0.00014 0.00027 0.00014 -0.00003 0.00000 49 2S 0.00130 0.00224 0.00069 -0.00005 0.00003 50 6 H 1S 0.00014 0.00027 0.00014 -0.00003 0.00000 51 2S 0.00130 0.00224 0.00069 -0.00005 0.00003 52 7 H 1S 0.04236 0.02816 0.00000 0.01370 0.00401 53 2S 0.02201 0.01759 0.00000 0.00988 0.00635 54 8 O 1S 0.00108 0.00011 -0.00016 0.00004 0.00001 55 2S -0.01635 -0.00140 0.00080 -0.00043 -0.00014 56 2PX 0.00313 -0.00042 0.00862 0.00130 -0.00045 57 2PY 0.01024 0.00691 0.00069 0.00105 0.00103 58 2PZ 0.00013 0.00126 0.00081 0.00482 0.00029 59 3S -0.06101 -0.00427 -0.00379 -0.00150 -0.00103 60 3PX 0.00327 -0.00003 0.01215 0.00207 -0.00174 61 3PY 0.02318 0.01058 -0.00008 0.00149 0.00219 62 3PZ -0.00068 0.00206 0.00064 0.01138 0.00082 63 4XX 0.00066 -0.00054 0.00009 -0.00001 0.00001 64 4YY 0.00293 0.00137 0.00025 0.00022 0.00016 65 4ZZ -0.00014 -0.00020 -0.00002 -0.00005 -0.00004 66 4XY 0.00051 0.00003 0.00008 0.00007 -0.00006 67 4XZ -0.00001 0.00001 -0.00003 0.00021 0.00000 68 4YZ 0.00005 0.00004 0.00001 0.00047 0.00000 69 9 O 1S 0.00108 0.00011 -0.00016 0.00004 0.00001 70 2S -0.01635 -0.00140 0.00080 -0.00043 -0.00014 71 2PX 0.00313 -0.00042 0.00862 0.00130 -0.00045 72 2PY 0.01024 0.00691 0.00069 0.00105 0.00103 73 2PZ 0.00013 0.00126 0.00081 0.00482 0.00029 74 3S -0.06101 -0.00428 -0.00379 -0.00150 -0.00103 75 3PX 0.00328 -0.00003 0.01216 0.00206 -0.00174 76 3PY 0.02319 0.01059 -0.00008 0.00149 0.00219 77 3PZ -0.00068 0.00206 0.00064 0.01139 0.00082 78 4XX 0.00066 -0.00054 0.00009 -0.00001 0.00001 79 4YY 0.00293 0.00137 0.00025 0.00022 0.00016 80 4ZZ -0.00014 -0.00020 -0.00002 -0.00005 -0.00004 81 4XY 0.00051 0.00003 0.00008 0.00007 -0.00006 82 4XZ -0.00001 0.00001 -0.00003 0.00021 0.00000 83 4YZ 0.00005 0.00004 0.00001 0.00047 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX -0.00002 0.00023 0.00003 -0.00002 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 89 3S 0.00002 0.00002 0.00003 0.00003 0.00000 90 3PX -0.00040 0.00174 0.00024 0.00002 0.00001 91 3PY -0.00002 0.00003 -0.00004 0.00002 0.00000 92 3PZ -0.00009 0.00031 0.00005 0.00000 0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX -0.00002 0.00023 0.00003 -0.00002 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 104 3S 0.00002 0.00001 0.00003 0.00003 0.00000 105 3PX -0.00040 0.00174 0.00024 0.00002 0.00001 106 3PY -0.00002 0.00003 -0.00004 0.00002 0.00000 107 3PZ -0.00009 0.00031 0.00005 0.00000 0.00001 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00001 0.00000 0.00000 0.00000 116 2PX 0.00002 0.00001 0.00005 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00004 0.00000 0.00003 0.00000 0.00000 120 3PX 0.00019 0.00011 0.00052 -0.00001 -0.00001 121 3PY 0.00001 -0.00007 0.00000 0.00000 0.00000 122 3PZ 0.00001 0.00000 0.00001 0.00006 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S -0.00001 0.00002 0.00000 0.00000 0.00000 135 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 136 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S -0.00001 0.00002 0.00000 0.00000 0.00000 150 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 151 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00001 0.00000 0.00000 0.00000 161 2PX 0.00002 0.00001 0.00005 0.00000 0.00000 162 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 3S 0.00004 0.00000 0.00003 0.00000 0.00000 165 3PX 0.00019 0.00011 0.00052 -0.00001 -0.00001 166 3PY 0.00001 -0.00007 0.00000 0.00000 0.00000 167 3PZ 0.00001 0.00000 0.00001 0.00006 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 175 2S -0.00001 0.00008 0.00005 -0.00001 0.00000 176 17 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 177 2S -0.00001 0.00008 0.00005 -0.00001 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S -0.00001 -0.00002 -0.00003 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S -0.00001 -0.00002 -0.00003 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00355 12 4ZZ -0.00054 0.00259 13 4XY 0.00000 0.00000 0.00351 14 4XZ 0.00000 0.00000 0.00000 0.00234 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00183 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S -0.00002 0.00002 0.00001 0.00002 0.00000 18 2PX -0.00007 0.00010 0.00001 0.00013 0.00006 19 2PY 0.00000 -0.00001 0.00000 0.00001 0.00000 20 2PZ -0.00003 0.00001 0.00002 0.00003 0.00000 21 3S -0.00017 0.00033 0.00002 0.00006 0.00002 22 3PX -0.00061 0.00059 -0.00015 0.00008 0.00010 23 3PY 0.00004 -0.00007 -0.00008 -0.00003 -0.00002 24 3PZ -0.00019 0.00004 -0.00007 0.00001 0.00000 25 4XX 0.00000 0.00000 0.00000 0.00002 0.00001 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S -0.00002 0.00002 0.00001 0.00002 0.00000 33 2PX -0.00007 0.00010 0.00001 0.00013 0.00006 34 2PY 0.00000 -0.00001 0.00000 0.00001 0.00000 35 2PZ -0.00003 0.00001 0.00002 0.00003 0.00000 36 3S -0.00017 0.00033 0.00002 0.00006 0.00002 37 3PX -0.00061 0.00059 -0.00015 0.00008 0.00010 38 3PY 0.00004 -0.00007 -0.00008 -0.00003 -0.00002 39 3PZ -0.00019 0.00004 -0.00007 0.00001 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00002 0.00001 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00137 0.00799 0.00000 0.00138 0.00000 47 2S -0.00220 0.00715 0.00000 0.00041 0.00000 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 -0.00003 0.00000 -0.00002 -0.00001 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 -0.00003 0.00000 -0.00002 -0.00001 52 7 H 1S -0.00149 -0.00044 0.00000 0.00466 0.00000 53 2S -0.00354 -0.00224 0.00000 0.00131 0.00000 54 8 O 1S -0.00008 0.00000 -0.00009 0.00000 -0.00001 55 2S 0.00203 -0.00023 0.00192 0.00007 0.00021 56 2PX 0.00292 -0.00012 0.00030 0.00014 0.00066 57 2PY -0.00052 -0.00029 0.00429 0.00043 0.00050 58 2PZ 0.00023 0.00016 0.00063 0.00060 0.00100 59 3S 0.00609 -0.00190 0.00162 -0.00005 0.00003 60 3PX 0.00420 -0.00014 0.00001 -0.00003 0.00046 61 3PY -0.00090 -0.00117 0.00175 0.00027 0.00019 62 3PZ 0.00017 -0.00027 0.00038 0.00127 0.00210 63 4XX -0.00014 0.00002 0.00000 -0.00001 -0.00002 64 4YY -0.00006 -0.00006 0.00028 0.00007 0.00003 65 4ZZ -0.00004 0.00004 -0.00007 -0.00001 -0.00001 66 4XY 0.00019 -0.00002 0.00001 0.00000 0.00005 67 4XZ -0.00003 -0.00001 0.00001 -0.00001 0.00000 68 4YZ 0.00002 0.00001 0.00001 0.00006 0.00011 69 9 O 1S -0.00008 0.00000 -0.00009 0.00000 -0.00001 70 2S 0.00203 -0.00023 0.00192 0.00007 0.00021 71 2PX 0.00292 -0.00012 0.00030 0.00014 0.00065 72 2PY -0.00052 -0.00029 0.00429 0.00043 0.00050 73 2PZ 0.00023 0.00016 0.00063 0.00060 0.00100 74 3S 0.00608 -0.00190 0.00162 -0.00005 0.00003 75 3PX 0.00420 -0.00015 0.00001 -0.00003 0.00046 76 3PY -0.00089 -0.00117 0.00175 0.00027 0.00018 77 3PZ 0.00017 -0.00027 0.00038 0.00127 0.00210 78 4XX -0.00014 0.00002 0.00000 -0.00001 -0.00002 79 4YY -0.00006 -0.00006 0.00028 0.00007 0.00003 80 4ZZ -0.00004 0.00004 -0.00007 -0.00001 -0.00001 81 4XY 0.00019 -0.00002 0.00001 0.00000 0.00005 82 4XZ -0.00003 -0.00001 0.00001 -0.00001 0.00000 83 4YZ 0.00002 0.00001 0.00001 0.00006 0.00011 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.00000 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 3S 0.00000 0.00000 0.00000 0.00000 0.00000 165 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 167 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05261 17 2S -0.01388 0.33256 18 2PX 0.00000 0.00000 0.35370 19 2PY 0.00000 0.00000 0.00000 0.42805 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.37250 21 3S -0.03169 0.22154 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.10355 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.06762 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.08662 25 4XX -0.00098 -0.00823 0.00000 0.00000 0.00000 26 4YY -0.00136 -0.00089 0.00000 0.00000 0.00000 27 4ZZ -0.00119 -0.00395 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00066 0.00000 -0.00298 0.00000 32 2S -0.00066 0.01406 0.00000 0.04391 0.00000 33 2PX 0.00000 0.00000 0.01689 0.00000 0.00000 34 2PY -0.00298 0.04390 0.00000 0.10306 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.01346 36 3S 0.00022 0.00850 0.00000 0.03420 0.00000 37 3PX 0.00000 0.00000 0.02495 0.00000 0.00000 38 3PY -0.00027 0.01059 0.00000 0.01765 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.02001 40 4XX 0.00000 -0.00058 0.00000 -0.00162 0.00000 41 4YY -0.00028 0.00372 0.00000 0.00305 0.00000 42 4ZZ 0.00000 -0.00072 0.00000 -0.00139 0.00000 43 4XY 0.00000 0.00000 0.00216 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00225 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00001 0.00018 0.00049 0.00002 0.00017 48 5 H 1S -0.00228 0.03690 0.00793 0.03847 0.05133 49 2S -0.00156 0.01878 0.00288 0.02289 0.03191 50 6 H 1S 0.00000 -0.00021 -0.00002 -0.00048 0.00001 51 2S 0.00025 -0.00404 -0.00034 -0.00663 -0.00022 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 -0.00004 0.00100 0.00005 -0.00012 54 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00000 -0.00003 -0.00003 -0.00007 -0.00003 56 2PX 0.00000 -0.00004 0.00007 -0.00016 -0.00005 57 2PY 0.00000 -0.00017 -0.00008 -0.00034 -0.00005 58 2PZ 0.00000 0.00001 -0.00008 -0.00013 0.00003 59 3S -0.00001 -0.00010 -0.00115 0.00120 -0.00084 60 3PX 0.00003 -0.00090 0.00052 -0.00165 -0.00102 61 3PY 0.00012 -0.00335 -0.00154 -0.00361 -0.00042 62 3PZ -0.00001 0.00029 -0.00155 -0.00159 -0.00018 63 4XX 0.00000 0.00000 -0.00001 -0.00004 0.00002 64 4YY 0.00000 -0.00003 -0.00001 -0.00006 0.00001 65 4ZZ 0.00000 0.00000 0.00002 -0.00002 0.00000 66 4XY 0.00000 0.00002 0.00002 0.00012 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 68 4YZ 0.00000 0.00001 0.00001 0.00006 0.00000 69 9 O 1S 0.00000 -0.00007 -0.00042 -0.00007 -0.00030 70 2S -0.00002 0.00123 0.00793 0.00179 0.00540 71 2PX -0.00023 0.01163 0.01477 0.00636 0.01937 72 2PY -0.00005 0.00233 0.00492 -0.00073 0.00370 73 2PZ -0.00013 0.00563 0.02016 0.00359 0.00308 74 3S 0.00037 -0.00406 0.00780 -0.00266 0.00958 75 3PX -0.00205 0.02127 0.00873 0.00721 0.01956 76 3PY -0.00079 0.00710 0.00657 -0.00457 0.00651 77 3PZ -0.00126 0.01049 0.02145 0.00437 -0.00174 78 4XX -0.00006 0.00082 -0.00105 0.00079 0.00109 79 4YY -0.00001 0.00013 0.00047 0.00000 0.00044 80 4ZZ -0.00002 0.00024 0.00134 0.00049 -0.00045 81 4XY -0.00007 0.00081 0.00075 0.00022 0.00104 82 4XZ -0.00016 0.00148 0.00068 0.00040 0.00008 83 4YZ -0.00005 0.00045 0.00134 0.00014 0.00010 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 -0.00001 0.00000 -0.00002 86 2PX 0.00000 -0.00001 -0.00002 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 -0.00002 -0.00004 0.00000 -0.00004 89 3S 0.00000 -0.00003 0.00036 0.00000 0.00011 90 3PX 0.00002 -0.00059 -0.00051 0.00000 -0.00063 91 3PY 0.00000 0.00000 0.00000 0.00009 0.00000 92 3PZ 0.00002 -0.00062 -0.00031 0.00000 -0.00069 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 0.00001 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00002 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 104 3S 0.00000 0.00000 -0.00010 -0.00008 -0.00011 105 3PX 0.00001 -0.00029 -0.00048 0.00014 -0.00123 106 3PY 0.00000 -0.00003 -0.00025 0.00002 -0.00039 107 3PZ 0.00001 -0.00023 -0.00085 0.00001 -0.00083 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 117 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 -0.00003 0.00006 -0.00004 -0.00007 120 3PX 0.00001 -0.00021 -0.00027 -0.00041 -0.00042 121 3PY 0.00000 -0.00001 0.00037 0.00007 0.00017 122 3PZ 0.00000 -0.00009 0.00001 -0.00034 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 -0.00005 -0.00069 0.00006 -0.00003 135 3PX 0.00000 0.00000 -0.00016 -0.00001 0.00000 136 3PY 0.00000 0.00001 0.00000 -0.00002 0.00001 137 3PZ 0.00000 0.00001 0.00003 0.00000 -0.00005 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 146 2PX 0.00000 -0.00002 -0.00009 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00002 -0.00057 -0.00076 -0.00002 -0.00003 150 3PX 0.00005 -0.00086 -0.00006 -0.00002 -0.00005 151 3PY 0.00000 0.00001 0.00006 -0.00012 0.00000 152 3PZ 0.00000 -0.00002 -0.00003 0.00000 -0.00015 153 4XX 0.00000 0.00000 0.00002 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 -0.00009 0.00003 -0.00002 0.00007 161 2PX 0.00000 0.00020 0.00187 0.00023 0.00123 162 2PY 0.00000 0.00002 0.00027 -0.00001 0.00012 163 2PZ 0.00000 0.00006 0.00077 0.00006 0.00032 164 3S 0.00005 -0.00009 -0.00022 -0.00008 0.00158 165 3PX 0.00000 0.00035 0.00670 0.00093 0.00586 166 3PY -0.00001 0.00032 0.00053 0.00001 0.00076 167 3PZ -0.00008 0.00091 0.00443 0.00083 0.00060 168 4XX 0.00000 0.00002 0.00007 0.00002 0.00005 169 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00002 0.00000 0.00001 172 4XZ 0.00000 0.00003 0.00011 0.00002 0.00002 173 4YZ 0.00000 0.00000 0.00001 0.00000 0.00001 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00001 0.00003 0.00000 0.00005 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00001 0.00000 0.00004 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00002 0.00008 -0.00003 -0.00002 182 20 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 183 2S 0.00000 -0.00009 -0.00046 0.00000 0.00016 184 21 H 1S 0.00000 0.00000 -0.00001 -0.00001 0.00000 185 2S 0.00001 -0.00014 -0.00057 -0.00047 -0.00021 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00002 0.00011 0.00000 0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00001 0.00000 0.00000 21 22 23 24 25 21 3S 0.29974 22 3PX 0.00000 0.12471 23 3PY 0.00000 0.00000 0.05430 24 3PZ 0.00000 0.00000 0.00000 0.08173 25 4XX -0.00569 0.00000 0.00000 0.00000 0.00257 26 4YY -0.00013 0.00000 0.00000 0.00000 -0.00022 27 4ZZ -0.00315 0.00000 0.00000 0.00000 -0.00017 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00022 0.00000 -0.00027 0.00000 0.00000 32 2S 0.00850 0.00000 0.01060 0.00000 -0.00058 33 2PX 0.00000 0.02495 0.00000 0.00000 0.00000 34 2PY 0.03419 0.00000 0.01765 0.00000 -0.00162 35 2PZ 0.00000 0.00000 0.00000 0.02001 0.00000 36 3S -0.02066 0.00000 -0.00415 0.00000 -0.00086 37 3PX 0.00000 0.03515 0.00000 0.00000 0.00000 38 3PY -0.00417 0.00000 0.00160 0.00000 -0.00173 39 3PZ 0.00000 0.00000 0.00000 0.02760 0.00000 40 4XX -0.00086 0.00000 -0.00173 0.00000 0.00004 41 4YY 0.00373 0.00000 0.00134 0.00000 -0.00004 42 4ZZ -0.00221 0.00000 -0.00081 0.00000 0.00000 43 4XY 0.00000 0.00129 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00098 0.00000 46 4 H 1S 0.00021 0.00022 -0.00007 0.00011 0.00000 47 2S 0.00178 0.00190 -0.00023 0.00035 0.00004 48 5 H 1S 0.05109 0.00330 0.01136 0.02349 -0.00138 49 2S 0.03019 -0.00079 0.00771 0.02378 -0.00261 50 6 H 1S -0.00438 -0.00015 -0.00396 0.00001 0.00000 51 2S -0.01600 -0.00044 -0.00968 0.00021 0.00021 52 7 H 1S -0.00005 0.00032 0.00003 0.00001 0.00000 53 2S -0.00222 0.00602 0.00084 -0.00068 -0.00023 54 8 O 1S -0.00013 0.00000 -0.00014 -0.00001 0.00000 55 2S 0.00200 0.00009 0.00147 0.00034 0.00000 56 2PX -0.00074 0.00019 -0.00020 -0.00007 0.00000 57 2PY -0.00427 0.00105 -0.00423 0.00087 0.00000 58 2PZ 0.00027 -0.00124 -0.00151 -0.00029 0.00000 59 3S 0.01262 -0.00127 0.00962 -0.00039 -0.00004 60 3PX -0.00356 -0.00142 0.00009 -0.00098 -0.00006 61 3PY -0.01640 0.00199 -0.01059 0.00302 -0.00001 62 3PZ 0.00197 -0.00482 -0.00484 -0.00248 0.00005 63 4XX 0.00004 -0.00009 -0.00019 0.00016 0.00000 64 4YY -0.00062 0.00005 -0.00056 0.00015 0.00000 65 4ZZ -0.00011 0.00011 -0.00017 -0.00006 0.00000 66 4XY 0.00000 0.00001 0.00010 0.00000 0.00000 67 4XZ 0.00000 0.00000 -0.00002 -0.00001 0.00000 68 4YZ -0.00001 0.00000 -0.00001 0.00000 0.00000 69 9 O 1S 0.00133 0.00029 -0.00027 0.00044 -0.00004 70 2S -0.02021 -0.00428 0.00287 -0.00588 0.00111 71 2PX 0.00349 0.00051 0.00069 0.00347 -0.00088 72 2PY 0.00289 -0.00129 0.00461 0.00029 0.00079 73 2PZ 0.00684 0.00776 0.00155 -0.00120 0.00394 74 3S -0.06296 -0.01155 0.00244 -0.01076 0.00124 75 3PX 0.00095 -0.00193 -0.00011 0.00196 -0.00176 76 3PY 0.00839 -0.00310 0.01104 0.00114 0.00111 77 3PZ 0.01609 0.00886 0.00298 -0.00697 0.00637 78 4XX 0.00153 -0.00127 0.00052 0.00103 -0.00004 79 4YY 0.00058 -0.00036 -0.00023 0.00029 0.00008 80 4ZZ 0.00101 0.00207 0.00016 -0.00055 0.00009 81 4XY 0.00017 0.00001 0.00020 0.00006 -0.00006 82 4XZ 0.00042 0.00000 0.00004 0.00005 -0.00001 83 4YZ 0.00017 0.00020 0.00012 0.00001 0.00018 84 10 C 1S 0.00001 0.00002 0.00000 0.00004 0.00000 85 2S 0.00008 -0.00065 0.00000 -0.00032 0.00000 86 2PX -0.00034 -0.00035 0.00000 -0.00045 0.00000 87 2PY 0.00000 0.00000 -0.00004 0.00000 0.00000 88 2PZ 0.00017 -0.00158 -0.00001 0.00009 0.00000 89 3S 0.00047 0.00174 0.00000 0.00066 -0.00004 90 3PX -0.00226 -0.00125 0.00000 -0.00274 0.00004 91 3PY 0.00000 0.00000 -0.00020 0.00000 0.00000 92 3PZ -0.00168 -0.00234 -0.00001 -0.00122 -0.00005 93 4XX 0.00000 0.00000 0.00000 -0.00003 0.00000 94 4YY -0.00002 -0.00003 0.00000 -0.00004 0.00000 95 4ZZ 0.00006 0.00014 0.00000 0.00012 0.00000 96 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 97 4XZ 0.00002 0.00005 0.00000 0.00010 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00015 0.00000 -0.00010 -0.00019 0.00000 101 2PX -0.00017 -0.00053 0.00037 -0.00080 0.00000 102 2PY -0.00004 -0.00022 0.00003 -0.00008 0.00000 103 2PZ -0.00040 -0.00056 0.00002 -0.00077 0.00000 104 3S -0.00078 -0.00069 -0.00029 -0.00045 0.00000 105 3PX -0.00156 -0.00149 0.00180 -0.00467 -0.00001 106 3PY -0.00041 -0.00149 0.00008 -0.00119 -0.00001 107 3PZ -0.00183 -0.00410 0.00119 -0.00299 -0.00002 108 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 109 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00001 -0.00001 0.00001 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 113 4YZ 0.00001 -0.00001 0.00000 0.00001 0.00000 114 12 C 1S 0.00000 0.00001 -0.00001 0.00000 0.00000 115 2S -0.00024 -0.00037 -0.00005 -0.00029 0.00000 116 2PX -0.00001 -0.00015 0.00030 -0.00014 0.00000 117 2PY -0.00053 -0.00023 -0.00029 -0.00013 0.00000 118 2PZ 0.00006 -0.00034 0.00025 0.00002 0.00000 119 3S -0.00063 0.00011 -0.00066 -0.00047 0.00001 120 3PX -0.00028 -0.00120 0.00185 -0.00121 -0.00002 121 3PY -0.00030 0.00116 -0.00036 0.00043 0.00003 122 3PZ 0.00002 -0.00058 0.00013 -0.00008 0.00000 123 4XX 0.00000 0.00001 0.00000 0.00003 0.00000 124 4YY 0.00002 -0.00002 0.00003 -0.00001 0.00000 125 4ZZ 0.00000 0.00004 -0.00003 0.00001 0.00000 126 4XY 0.00000 0.00001 0.00000 0.00001 0.00000 127 4XZ 0.00001 0.00005 -0.00003 0.00001 0.00000 128 4YZ 0.00001 0.00001 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 130 2S -0.00006 -0.00045 0.00004 -0.00001 0.00000 131 2PX -0.00015 -0.00059 -0.00006 -0.00002 0.00000 132 2PY -0.00004 -0.00004 -0.00001 -0.00001 0.00000 133 2PZ 0.00001 0.00003 0.00000 -0.00002 0.00000 134 3S -0.00107 -0.00499 0.00095 -0.00021 -0.00001 135 3PX -0.00023 -0.00060 -0.00019 -0.00001 0.00002 136 3PY -0.00032 0.00039 -0.00007 -0.00001 0.00000 137 3PZ 0.00008 0.00016 -0.00002 -0.00026 0.00000 138 4XX 0.00001 0.00003 0.00000 0.00000 0.00000 139 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 141 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00001 0.00004 0.00000 0.00000 0.00000 145 2S -0.00039 -0.00054 -0.00001 -0.00004 0.00000 146 2PX -0.00103 -0.00093 -0.00007 -0.00012 0.00001 147 2PY 0.00001 -0.00001 -0.00005 0.00000 0.00000 148 2PZ -0.00005 -0.00001 0.00000 -0.00009 0.00000 149 3S -0.00287 -0.00326 -0.00007 -0.00021 0.00002 150 3PX -0.00332 0.00013 -0.00011 -0.00021 0.00011 151 3PY 0.00010 0.00014 -0.00044 0.00001 0.00000 152 3PZ -0.00013 -0.00007 0.00000 -0.00062 0.00001 153 4XX 0.00014 0.00044 0.00001 0.00003 0.00000 154 4YY -0.00001 -0.00009 0.00000 0.00000 0.00000 155 4ZZ -0.00003 -0.00011 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00014 0.00009 0.00000 0.00002 0.00000 160 2S -0.00004 -0.00126 -0.00033 0.00072 0.00003 161 2PX 0.00261 0.00616 0.00210 0.00580 0.00008 162 2PY 0.00095 0.00128 0.00017 0.00057 0.00002 163 2PZ -0.00004 0.00484 0.00095 0.00028 0.00007 164 3S 0.00281 -0.00116 -0.00008 0.00367 0.00050 165 3PX 0.00466 0.00920 0.00428 0.01035 0.00053 166 3PY 0.00185 0.00120 -0.00005 0.00122 0.00019 167 3PZ 0.00257 0.00994 0.00215 -0.00078 0.00046 168 4XX 0.00019 0.00050 0.00013 0.00022 0.00000 169 4YY -0.00014 -0.00024 0.00000 -0.00005 0.00000 170 4ZZ 0.00001 0.00010 -0.00004 -0.00002 0.00000 171 4XY 0.00003 0.00004 0.00000 0.00004 0.00000 172 4XZ 0.00013 0.00025 0.00005 0.00003 0.00000 173 4YZ 0.00000 0.00006 -0.00001 0.00000 0.00000 174 16 H 1S -0.00001 0.00003 0.00001 -0.00004 0.00000 175 2S -0.00029 0.00045 0.00014 -0.00034 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 177 2S 0.00012 -0.00010 0.00017 0.00006 0.00000 178 18 H 1S 0.00001 0.00000 0.00003 0.00000 0.00000 179 2S 0.00040 0.00007 0.00037 0.00002 0.00000 180 19 H 1S 0.00002 0.00001 -0.00003 0.00000 0.00000 181 2S 0.00031 0.00085 -0.00059 -0.00014 0.00000 182 20 H 1S -0.00045 -0.00048 -0.00014 0.00009 0.00000 183 2S -0.00210 -0.00172 -0.00058 0.00049 -0.00004 184 21 H 1S -0.00046 -0.00066 0.00017 -0.00012 0.00000 185 2S -0.00292 -0.00301 0.00034 -0.00089 -0.00003 186 22 H 1S 0.00001 0.00003 0.00000 0.00000 0.00000 187 2S 0.00046 0.00124 0.00011 0.00012 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00004 0.00029 0.00001 0.00002 0.00000 26 27 28 29 30 26 4YY 0.00122 27 4ZZ -0.00012 0.00177 28 4XY 0.00000 0.00000 0.00157 29 4XZ 0.00000 0.00000 0.00000 0.00159 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00181 31 3 C 1S -0.00028 0.00000 0.00000 0.00000 0.00000 32 2S 0.00372 -0.00072 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00216 0.00000 0.00000 34 2PY 0.00305 -0.00139 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00225 36 3S 0.00373 -0.00221 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00129 0.00000 0.00000 38 3PY 0.00134 -0.00081 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00098 40 4XX -0.00004 0.00000 0.00000 0.00000 0.00000 41 4YY -0.00006 -0.00004 0.00000 0.00000 0.00000 42 4ZZ -0.00004 0.00005 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00018 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 -0.00007 -0.00001 -0.00002 0.00000 48 5 H 1S -0.00041 0.00210 0.00064 0.00044 0.00359 49 2S -0.00056 0.00337 0.00014 0.00008 0.00064 50 6 H 1S 0.00001 0.00001 0.00001 0.00000 0.00004 51 2S -0.00032 0.00033 0.00001 0.00001 0.00022 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00009 0.00002 0.00001 -0.00001 54 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2PX 0.00001 0.00000 0.00001 0.00000 0.00001 57 2PY 0.00002 0.00000 0.00001 0.00000 0.00001 58 2PZ 0.00001 0.00000 0.00001 0.00000 0.00000 59 3S 0.00013 -0.00001 -0.00002 -0.00004 0.00002 60 3PX 0.00010 0.00010 0.00006 0.00000 0.00008 61 3PY 0.00038 -0.00004 0.00008 -0.00004 0.00013 62 3PZ 0.00007 -0.00003 0.00006 0.00000 -0.00001 63 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 65 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00001 0.00000 0.00001 0.00000 0.00000 69 9 O 1S 0.00000 -0.00001 -0.00005 -0.00009 -0.00003 70 2S -0.00019 0.00021 0.00087 0.00166 0.00057 71 2PX -0.00052 0.00162 0.00035 0.00279 0.00102 72 2PY 0.00017 0.00032 0.00028 0.00123 0.00016 73 2PZ -0.00025 -0.00069 0.00138 0.00027 0.00003 74 3S -0.00005 0.00061 0.00101 0.00119 0.00077 75 3PX -0.00162 0.00391 -0.00001 0.00080 0.00057 76 3PY -0.00053 0.00066 0.00077 0.00085 0.00048 77 3PZ -0.00071 -0.00229 0.00089 -0.00001 0.00000 78 4XX -0.00001 0.00005 0.00002 0.00001 -0.00002 79 4YY -0.00004 0.00003 0.00002 0.00010 0.00001 80 4ZZ 0.00000 -0.00003 0.00002 -0.00002 -0.00001 81 4XY 0.00000 0.00004 0.00000 0.00011 -0.00003 82 4XZ -0.00003 0.00000 0.00003 0.00007 0.00000 83 4YZ 0.00000 -0.00003 -0.00002 0.00002 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 89 3S 0.00000 0.00007 0.00000 0.00000 0.00000 90 3PX -0.00003 0.00008 0.00000 0.00008 0.00000 91 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00002 92 3PZ -0.00002 0.00014 0.00000 0.00008 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00001 0.00000 -0.00001 0.00000 105 3PX 0.00000 0.00006 -0.00001 0.00000 -0.00001 106 3PY 0.00000 0.00001 0.00000 -0.00001 0.00000 107 3PZ -0.00001 0.00005 0.00000 -0.00001 -0.00001 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00001 0.00000 0.00000 0.00000 0.00001 120 3PX 0.00001 0.00001 0.00006 -0.00002 0.00006 121 3PY 0.00001 -0.00002 0.00002 0.00001 0.00001 122 3PZ 0.00000 0.00000 0.00004 0.00000 0.00001 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00001 -0.00001 0.00000 0.00000 135 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 136 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00000 0.00001 0.00000 0.00001 0.00000 150 3PX 0.00001 -0.00002 0.00000 0.00000 0.00000 151 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00001 0.00003 0.00001 161 2PX -0.00001 -0.00002 0.00002 0.00011 0.00001 162 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 163 2PZ 0.00000 -0.00001 0.00001 0.00003 0.00000 164 3S -0.00008 -0.00023 -0.00001 0.00008 0.00002 165 3PX -0.00013 -0.00020 0.00005 0.00028 0.00007 166 3PY -0.00002 -0.00011 0.00004 0.00004 0.00000 167 3PZ -0.00009 -0.00011 0.00003 0.00003 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00002 0.00000 0.00002 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00005 -0.00001 0.00000 0.00000 0.00001 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05261 32 2S -0.01388 0.33258 33 2PX 0.00000 0.00000 0.35370 34 2PY 0.00000 0.00000 0.00000 0.42806 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.37251 36 3S -0.03168 0.22151 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.10354 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.06761 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.08664 40 4XX -0.00098 -0.00823 0.00000 0.00000 0.00000 41 4YY -0.00136 -0.00089 0.00000 0.00000 0.00000 42 4ZZ -0.00119 -0.00395 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00001 0.00018 0.00049 0.00002 0.00017 48 5 H 1S 0.00000 -0.00021 -0.00002 -0.00048 0.00001 49 2S 0.00025 -0.00404 -0.00034 -0.00663 -0.00022 50 6 H 1S -0.00228 0.03690 0.00794 0.03847 0.05131 51 2S -0.00156 0.01879 0.00288 0.02289 0.03190 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 -0.00004 0.00100 0.00005 -0.00012 54 8 O 1S 0.00000 -0.00007 -0.00042 -0.00007 -0.00030 55 2S -0.00002 0.00123 0.00794 0.00179 0.00540 56 2PX -0.00023 0.01164 0.01477 0.00636 0.01937 57 2PY -0.00005 0.00233 0.00493 -0.00073 0.00370 58 2PZ -0.00013 0.00563 0.02016 0.00360 0.00308 59 3S 0.00037 -0.00405 0.00780 -0.00266 0.00958 60 3PX -0.00205 0.02127 0.00872 0.00721 0.01956 61 3PY -0.00079 0.00710 0.00657 -0.00457 0.00651 62 3PZ -0.00126 0.01049 0.02145 0.00437 -0.00174 63 4XX -0.00006 0.00082 -0.00105 0.00079 0.00109 64 4YY -0.00001 0.00013 0.00047 0.00000 0.00044 65 4ZZ -0.00002 0.00024 0.00134 0.00049 -0.00045 66 4XY -0.00007 0.00081 0.00075 0.00022 0.00104 67 4XZ -0.00016 0.00148 0.00068 0.00040 0.00008 68 4YZ -0.00005 0.00045 0.00134 0.00014 0.00010 69 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00003 -0.00003 -0.00007 -0.00003 71 2PX 0.00000 -0.00004 0.00007 -0.00015 -0.00005 72 2PY 0.00000 -0.00017 -0.00008 -0.00034 -0.00005 73 2PZ 0.00000 0.00001 -0.00008 -0.00013 0.00003 74 3S -0.00001 -0.00010 -0.00115 0.00120 -0.00084 75 3PX 0.00003 -0.00090 0.00052 -0.00165 -0.00102 76 3PY 0.00012 -0.00335 -0.00153 -0.00361 -0.00042 77 3PZ -0.00001 0.00029 -0.00155 -0.00159 -0.00018 78 4XX 0.00000 0.00000 -0.00001 -0.00004 0.00002 79 4YY 0.00000 -0.00003 -0.00001 -0.00006 0.00001 80 4ZZ 0.00000 0.00000 0.00002 -0.00002 0.00000 81 4XY 0.00000 0.00002 0.00002 0.00012 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 83 4YZ 0.00000 0.00001 0.00001 0.00006 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00002 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 89 3S 0.00000 0.00000 -0.00010 -0.00008 -0.00011 90 3PX 0.00001 -0.00029 -0.00048 0.00014 -0.00123 91 3PY 0.00000 -0.00003 -0.00026 0.00002 -0.00039 92 3PZ 0.00001 -0.00023 -0.00085 0.00001 -0.00083 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 -0.00001 0.00000 -0.00002 101 2PX 0.00000 -0.00001 -0.00002 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 -0.00002 -0.00004 0.00000 -0.00004 104 3S 0.00000 -0.00003 0.00036 0.00000 0.00012 105 3PX 0.00002 -0.00059 -0.00051 0.00000 -0.00063 106 3PY 0.00000 0.00000 0.00000 0.00009 0.00000 107 3PZ 0.00002 -0.00062 -0.00030 0.00000 -0.00068 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 -0.00009 0.00003 -0.00002 0.00007 116 2PX 0.00000 0.00019 0.00186 0.00023 0.00122 117 2PY 0.00000 0.00001 0.00027 -0.00001 0.00012 118 2PZ 0.00000 0.00006 0.00077 0.00006 0.00032 119 3S 0.00005 -0.00009 -0.00022 -0.00008 0.00158 120 3PX 0.00000 0.00035 0.00670 0.00092 0.00586 121 3PY -0.00001 0.00032 0.00053 0.00001 0.00076 122 3PZ -0.00008 0.00091 0.00442 0.00082 0.00060 123 4XX 0.00000 0.00002 0.00007 0.00002 0.00005 124 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00002 0.00000 0.00001 127 4XZ 0.00000 0.00003 0.00011 0.00002 0.00002 128 4YZ 0.00000 0.00000 0.00001 0.00000 0.00001 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 131 2PX 0.00000 -0.00002 -0.00009 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00002 -0.00057 -0.00076 -0.00002 -0.00003 135 3PX 0.00005 -0.00086 -0.00005 -0.00002 -0.00005 136 3PY 0.00000 0.00001 0.00006 -0.00012 0.00000 137 3PZ 0.00000 -0.00002 -0.00003 0.00000 -0.00015 138 4XX 0.00000 0.00000 0.00002 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00000 -0.00005 -0.00069 0.00006 -0.00003 150 3PX 0.00000 0.00000 -0.00016 -0.00001 0.00000 151 3PY 0.00000 0.00001 0.00000 -0.00002 0.00001 152 3PZ 0.00000 0.00001 0.00003 0.00000 -0.00005 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 161 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 162 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 163 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 3S 0.00000 -0.00003 0.00006 -0.00004 -0.00007 165 3PX 0.00001 -0.00021 -0.00027 -0.00041 -0.00043 166 3PY 0.00000 -0.00001 0.00037 0.00007 0.00017 167 3PZ 0.00000 -0.00009 0.00001 -0.00034 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00001 0.00003 0.00000 0.00005 178 18 H 1S 0.00000 0.00000 -0.00001 -0.00001 0.00000 179 2S 0.00001 -0.00014 -0.00057 -0.00047 -0.00021 180 19 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 181 2S 0.00000 -0.00009 -0.00046 0.00000 0.00016 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00002 0.00008 -0.00003 -0.00002 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00001 0.00000 0.00004 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00001 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00002 0.00011 0.00000 0.00001 36 37 38 39 40 36 3S 0.29964 37 3PX 0.00000 0.12469 38 3PY 0.00000 0.00000 0.05429 39 3PZ 0.00000 0.00000 0.00000 0.08177 40 4XX -0.00569 0.00000 0.00000 0.00000 0.00257 41 4YY -0.00013 0.00000 0.00000 0.00000 -0.00022 42 4ZZ -0.00315 0.00000 0.00000 0.00000 -0.00017 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00021 0.00022 -0.00007 0.00011 0.00000 47 2S 0.00178 0.00190 -0.00023 0.00035 0.00004 48 5 H 1S -0.00438 -0.00015 -0.00396 0.00001 0.00000 49 2S -0.01600 -0.00044 -0.00968 0.00022 0.00021 50 6 H 1S 0.05109 0.00331 0.01136 0.02348 -0.00138 51 2S 0.03021 -0.00079 0.00771 0.02377 -0.00261 52 7 H 1S -0.00005 0.00032 0.00003 0.00001 0.00000 53 2S -0.00221 0.00602 0.00084 -0.00068 -0.00023 54 8 O 1S 0.00133 0.00029 -0.00027 0.00044 -0.00004 55 2S -0.02020 -0.00427 0.00287 -0.00588 0.00111 56 2PX 0.00349 0.00051 0.00069 0.00347 -0.00088 57 2PY 0.00289 -0.00129 0.00461 0.00029 0.00079 58 2PZ 0.00684 0.00776 0.00155 -0.00121 0.00394 59 3S -0.06294 -0.01155 0.00244 -0.01075 0.00124 60 3PX 0.00095 -0.00193 -0.00010 0.00196 -0.00176 61 3PY 0.00839 -0.00310 0.01104 0.00114 0.00111 62 3PZ 0.01609 0.00885 0.00298 -0.00698 0.00637 63 4XX 0.00153 -0.00127 0.00052 0.00104 -0.00004 64 4YY 0.00058 -0.00036 -0.00023 0.00029 0.00008 65 4ZZ 0.00101 0.00207 0.00016 -0.00055 0.00009 66 4XY 0.00017 0.00001 0.00020 0.00006 -0.00006 67 4XZ 0.00042 0.00000 0.00004 0.00005 -0.00001 68 4YZ 0.00017 0.00020 0.00012 0.00001 0.00018 69 9 O 1S -0.00013 0.00000 -0.00014 -0.00001 0.00000 70 2S 0.00200 0.00009 0.00147 0.00034 0.00000 71 2PX -0.00074 0.00019 -0.00020 -0.00007 0.00000 72 2PY -0.00427 0.00105 -0.00423 0.00087 0.00000 73 2PZ 0.00027 -0.00124 -0.00151 -0.00029 0.00000 74 3S 0.01262 -0.00127 0.00962 -0.00039 -0.00004 75 3PX -0.00356 -0.00142 0.00009 -0.00098 -0.00006 76 3PY -0.01640 0.00199 -0.01058 0.00302 -0.00001 77 3PZ 0.00196 -0.00482 -0.00484 -0.00248 0.00005 78 4XX 0.00004 -0.00009 -0.00019 0.00016 0.00000 79 4YY -0.00062 0.00005 -0.00056 0.00015 0.00000 80 4ZZ -0.00011 0.00011 -0.00017 -0.00006 0.00000 81 4XY 0.00000 0.00001 0.00010 0.00000 0.00000 82 4XZ 0.00000 0.00000 -0.00002 -0.00001 0.00000 83 4YZ -0.00001 0.00000 -0.00001 0.00000 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S -0.00015 0.00000 -0.00010 -0.00019 0.00000 86 2PX -0.00017 -0.00053 0.00037 -0.00080 0.00000 87 2PY -0.00004 -0.00022 0.00003 -0.00008 0.00000 88 2PZ -0.00040 -0.00056 0.00002 -0.00077 0.00000 89 3S -0.00079 -0.00069 -0.00029 -0.00045 0.00000 90 3PX -0.00156 -0.00149 0.00180 -0.00467 -0.00002 91 3PY -0.00041 -0.00149 0.00008 -0.00119 -0.00001 92 3PZ -0.00183 -0.00410 0.00119 -0.00299 -0.00002 93 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 94 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 0.00001 -0.00001 0.00001 0.00000 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 98 4YZ 0.00001 -0.00001 0.00000 0.00001 0.00000 99 11 C 1S 0.00001 0.00002 0.00000 0.00004 0.00000 100 2S 0.00008 -0.00065 0.00000 -0.00032 0.00000 101 2PX -0.00033 -0.00035 0.00000 -0.00045 0.00000 102 2PY 0.00000 0.00000 -0.00004 0.00000 0.00000 103 2PZ 0.00017 -0.00157 -0.00001 0.00009 0.00000 104 3S 0.00047 0.00174 0.00000 0.00066 -0.00004 105 3PX -0.00225 -0.00125 0.00000 -0.00273 0.00004 106 3PY 0.00000 0.00000 -0.00020 0.00000 0.00000 107 3PZ -0.00167 -0.00234 -0.00001 -0.00122 -0.00005 108 4XX 0.00000 0.00000 0.00000 -0.00003 0.00000 109 4YY -0.00002 -0.00003 0.00000 -0.00004 0.00000 110 4ZZ 0.00006 0.00014 0.00000 0.00012 0.00000 111 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 112 4XZ 0.00002 0.00005 0.00000 0.00010 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00014 0.00009 0.00000 0.00002 0.00000 115 2S -0.00004 -0.00126 -0.00033 0.00071 0.00003 116 2PX 0.00261 0.00615 0.00210 0.00580 0.00008 117 2PY 0.00094 0.00128 0.00017 0.00057 0.00002 118 2PZ -0.00004 0.00484 0.00095 0.00028 0.00007 119 3S 0.00280 -0.00116 -0.00008 0.00366 0.00050 120 3PX 0.00467 0.00922 0.00428 0.01036 0.00053 121 3PY 0.00185 0.00120 -0.00005 0.00121 0.00019 122 3PZ 0.00257 0.00994 0.00215 -0.00078 0.00046 123 4XX 0.00019 0.00050 0.00013 0.00022 0.00000 124 4YY -0.00014 -0.00024 0.00000 -0.00005 0.00000 125 4ZZ 0.00001 0.00010 -0.00004 -0.00002 0.00000 126 4XY 0.00002 0.00004 0.00000 0.00004 0.00000 127 4XZ 0.00013 0.00025 0.00005 0.00003 0.00000 128 4YZ 0.00000 0.00006 -0.00001 0.00000 0.00000 129 13 C 1S 0.00001 0.00004 0.00000 0.00000 0.00000 130 2S -0.00039 -0.00054 -0.00001 -0.00004 0.00000 131 2PX -0.00103 -0.00093 -0.00007 -0.00012 0.00001 132 2PY 0.00001 -0.00001 -0.00005 0.00000 0.00000 133 2PZ -0.00005 -0.00001 0.00000 -0.00009 0.00000 134 3S -0.00286 -0.00325 -0.00007 -0.00021 0.00002 135 3PX -0.00331 0.00014 -0.00011 -0.00021 0.00011 136 3PY 0.00010 0.00014 -0.00044 0.00001 0.00000 137 3PZ -0.00013 -0.00007 0.00000 -0.00061 0.00001 138 4XX 0.00014 0.00044 0.00001 0.00003 0.00000 139 4YY -0.00001 -0.00009 0.00000 0.00000 0.00000 140 4ZZ -0.00003 -0.00011 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 145 2S -0.00006 -0.00045 0.00004 -0.00001 0.00000 146 2PX -0.00015 -0.00059 -0.00006 -0.00002 0.00000 147 2PY -0.00004 -0.00004 -0.00001 -0.00001 0.00000 148 2PZ 0.00001 0.00003 0.00000 -0.00002 0.00000 149 3S -0.00107 -0.00500 0.00095 -0.00021 -0.00001 150 3PX -0.00024 -0.00061 -0.00019 -0.00001 0.00002 151 3PY -0.00032 0.00039 -0.00007 -0.00001 0.00000 152 3PZ 0.00008 0.00016 -0.00002 -0.00026 0.00000 153 4XX 0.00001 0.00003 0.00000 0.00000 0.00000 154 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 156 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00001 -0.00001 0.00000 0.00000 160 2S -0.00024 -0.00037 -0.00005 -0.00029 0.00000 161 2PX -0.00001 -0.00015 0.00030 -0.00014 0.00000 162 2PY -0.00053 -0.00023 -0.00029 -0.00013 0.00000 163 2PZ 0.00006 -0.00034 0.00026 0.00002 0.00000 164 3S -0.00063 0.00011 -0.00066 -0.00048 0.00001 165 3PX -0.00028 -0.00120 0.00185 -0.00121 -0.00002 166 3PY -0.00030 0.00116 -0.00036 0.00043 0.00003 167 3PZ 0.00002 -0.00058 0.00013 -0.00008 0.00000 168 4XX 0.00000 0.00001 0.00000 0.00003 0.00000 169 4YY 0.00002 -0.00002 0.00003 -0.00001 0.00000 170 4ZZ 0.00000 0.00004 -0.00003 0.00001 0.00000 171 4XY 0.00000 0.00001 0.00000 0.00001 0.00000 172 4XZ 0.00001 0.00005 -0.00003 0.00001 0.00000 173 4YZ 0.00001 0.00001 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 175 2S 0.00012 -0.00010 0.00017 0.00006 0.00000 176 17 H 1S -0.00001 0.00003 0.00001 -0.00004 0.00000 177 2S -0.00029 0.00045 0.00014 -0.00034 0.00000 178 18 H 1S -0.00045 -0.00066 0.00017 -0.00012 0.00000 179 2S -0.00291 -0.00300 0.00034 -0.00089 -0.00003 180 19 H 1S -0.00045 -0.00048 -0.00014 0.00009 0.00000 181 2S -0.00210 -0.00172 -0.00058 0.00049 -0.00004 182 20 H 1S 0.00002 0.00001 -0.00003 0.00000 0.00000 183 2S 0.00031 0.00085 -0.00059 -0.00014 0.00000 184 21 H 1S 0.00001 0.00000 0.00003 0.00000 0.00000 185 2S 0.00040 0.00007 0.00037 0.00002 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00004 0.00029 0.00001 0.00002 0.00000 188 23 H 1S 0.00001 0.00003 0.00000 0.00000 0.00000 189 2S 0.00045 0.00124 0.00011 0.00012 0.00000 41 42 43 44 45 41 4YY 0.00122 42 4ZZ -0.00012 0.00177 43 4XY 0.00000 0.00000 0.00157 44 4XZ 0.00000 0.00000 0.00000 0.00159 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00181 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 -0.00007 -0.00001 -0.00002 0.00000 48 5 H 1S 0.00001 0.00001 0.00001 0.00000 0.00004 49 2S -0.00032 0.00033 0.00001 0.00001 0.00022 50 6 H 1S -0.00041 0.00209 0.00064 0.00044 0.00359 51 2S -0.00056 0.00337 0.00014 0.00008 0.00064 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00009 0.00002 0.00001 -0.00001 54 8 O 1S 0.00000 -0.00001 -0.00005 -0.00009 -0.00003 55 2S -0.00019 0.00021 0.00087 0.00166 0.00057 56 2PX -0.00052 0.00162 0.00035 0.00279 0.00102 57 2PY 0.00017 0.00032 0.00028 0.00123 0.00016 58 2PZ -0.00025 -0.00069 0.00138 0.00027 0.00003 59 3S -0.00005 0.00060 0.00101 0.00119 0.00077 60 3PX -0.00162 0.00391 -0.00001 0.00080 0.00057 61 3PY -0.00053 0.00066 0.00077 0.00085 0.00048 62 3PZ -0.00071 -0.00229 0.00089 -0.00001 0.00000 63 4XX -0.00001 0.00005 0.00002 0.00001 -0.00002 64 4YY -0.00004 0.00003 0.00002 0.00010 0.00001 65 4ZZ 0.00000 -0.00003 0.00002 -0.00002 -0.00001 66 4XY 0.00000 0.00004 0.00000 0.00011 -0.00003 67 4XZ -0.00003 0.00000 0.00003 0.00007 0.00000 68 4YZ 0.00000 -0.00003 -0.00002 0.00002 0.00000 69 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00001 0.00000 0.00001 0.00000 0.00001 72 2PY 0.00002 0.00000 0.00001 0.00000 0.00001 73 2PZ 0.00001 0.00000 0.00001 0.00000 0.00000 74 3S 0.00013 -0.00001 -0.00002 -0.00004 0.00002 75 3PX 0.00010 0.00010 0.00006 0.00000 0.00008 76 3PY 0.00038 -0.00004 0.00008 -0.00004 0.00013 77 3PZ 0.00007 -0.00003 0.00006 0.00000 -0.00001 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00001 0.00000 0.00001 0.00000 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00001 0.00000 -0.00001 0.00000 90 3PX 0.00000 0.00006 -0.00001 0.00000 -0.00001 91 3PY 0.00000 0.00001 0.00000 -0.00001 0.00000 92 3PZ -0.00001 0.00005 0.00000 -0.00001 -0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 104 3S 0.00000 0.00007 0.00000 0.00000 0.00000 105 3PX -0.00003 0.00008 0.00000 0.00008 0.00000 106 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00002 107 3PZ -0.00002 0.00014 0.00000 0.00008 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00001 0.00003 0.00001 116 2PX -0.00001 -0.00002 0.00002 0.00011 0.00001 117 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 118 2PZ 0.00000 -0.00001 0.00001 0.00003 0.00000 119 3S -0.00008 -0.00023 -0.00001 0.00008 0.00002 120 3PX -0.00013 -0.00020 0.00005 0.00028 0.00007 121 3PY -0.00002 -0.00011 0.00004 0.00004 0.00000 122 3PZ -0.00009 -0.00011 0.00003 0.00003 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00001 0.00000 0.00001 0.00000 135 3PX 0.00001 -0.00002 0.00000 0.00000 0.00000 136 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00000 0.00001 -0.00001 0.00000 0.00000 150 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 151 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 152 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 3S 0.00001 0.00000 0.00000 0.00000 0.00001 165 3PX 0.00001 0.00001 0.00006 -0.00002 0.00006 166 3PY 0.00001 -0.00002 0.00002 0.00001 0.00001 167 3PZ 0.00000 0.00000 0.00004 0.00000 0.00001 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00005 -0.00001 0.00000 0.00000 0.00001 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00002 0.00000 0.00002 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 H 1S 0.22384 47 2S 0.11189 0.15551 48 5 H 1S 0.00000 -0.00001 0.21513 49 2S -0.00001 -0.00030 0.10465 0.14253 50 6 H 1S 0.00000 -0.00001 0.00000 -0.00011 0.21512 51 2S -0.00001 -0.00030 -0.00011 -0.00002 0.10464 52 7 H 1S -0.00071 -0.01130 0.00000 0.00002 0.00000 53 2S -0.01252 -0.04314 0.00002 0.00068 0.00002 54 8 O 1S 0.00000 0.00008 0.00000 0.00000 0.00000 55 2S -0.00006 -0.00109 0.00000 0.00002 -0.00005 56 2PX 0.00000 0.00071 0.00000 0.00009 -0.00002 57 2PY -0.00004 -0.00113 0.00000 0.00014 -0.00001 58 2PZ -0.00019 -0.00458 0.00000 -0.00001 -0.00014 59 3S -0.00220 -0.00660 0.00001 -0.00002 -0.00231 60 3PX 0.00067 0.00501 0.00002 0.00085 0.00014 61 3PY -0.00044 -0.00346 0.00003 0.00113 -0.00014 62 3PZ -0.00420 -0.01728 0.00001 -0.00016 -0.00334 63 4XX 0.00001 -0.00005 0.00000 0.00000 0.00002 64 4YY 0.00000 -0.00021 0.00000 0.00002 0.00000 65 4ZZ 0.00005 0.00068 0.00000 0.00000 0.00005 66 4XY 0.00001 0.00002 0.00000 0.00000 0.00001 67 4XZ 0.00006 0.00016 0.00000 0.00000 0.00005 68 4YZ 0.00003 -0.00006 0.00000 0.00000 0.00001 69 9 O 1S 0.00000 0.00008 0.00000 0.00013 0.00000 70 2S -0.00006 -0.00109 -0.00005 -0.00188 0.00000 71 2PX 0.00000 0.00071 -0.00002 -0.00014 0.00000 72 2PY -0.00004 -0.00113 -0.00001 -0.00015 0.00000 73 2PZ -0.00019 -0.00457 -0.00014 -0.00395 0.00000 74 3S -0.00220 -0.00660 -0.00231 -0.01051 0.00001 75 3PX 0.00067 0.00501 0.00014 0.00252 0.00002 76 3PY -0.00045 -0.00347 -0.00014 -0.00045 0.00003 77 3PZ -0.00420 -0.01727 -0.00334 -0.01531 0.00001 78 4XX 0.00001 -0.00005 0.00002 0.00006 0.00000 79 4YY 0.00000 -0.00021 0.00000 0.00015 0.00000 80 4ZZ 0.00005 0.00068 0.00005 0.00026 0.00000 81 4XY 0.00001 0.00002 0.00001 0.00002 0.00000 82 4XZ 0.00006 0.00016 0.00005 0.00006 0.00000 83 4YZ 0.00003 -0.00006 0.00001 0.00004 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00003 0.00000 86 2PX 0.00000 0.00004 0.00000 -0.00008 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 89 3S -0.00001 -0.00022 0.00002 0.00022 0.00000 90 3PX -0.00002 0.00020 -0.00006 -0.00057 0.00001 91 3PY 0.00000 -0.00001 0.00002 0.00020 0.00001 92 3PZ 0.00000 -0.00002 -0.00001 -0.00001 0.00001 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 -0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00004 0.00000 0.00002 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 104 3S -0.00001 -0.00022 0.00000 0.00014 0.00002 105 3PX -0.00002 0.00020 0.00001 0.00029 -0.00006 106 3PY 0.00000 -0.00001 0.00001 0.00024 0.00002 107 3PZ 0.00000 -0.00002 0.00001 0.00042 -0.00001 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00001 -0.00002 116 2PX 0.00000 0.00001 0.00000 0.00005 -0.00004 117 2PY 0.00000 0.00000 0.00000 0.00004 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00005 -0.00005 119 3S 0.00000 0.00009 0.00001 0.00013 -0.00085 120 3PX 0.00000 0.00008 0.00004 0.00076 -0.00135 121 3PY 0.00000 0.00007 -0.00001 -0.00011 -0.00001 122 3PZ 0.00000 -0.00002 0.00002 0.00058 -0.00053 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00002 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 132 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 133 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 134 3S 0.00000 0.00000 0.00002 0.00065 -0.00035 135 3PX 0.00000 0.00000 -0.00002 -0.00022 -0.00019 136 3PY 0.00000 0.00000 0.00000 -0.00004 -0.00006 137 3PZ 0.00000 0.00000 -0.00001 -0.00021 -0.00020 138 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 -0.00012 0.00000 146 2PX 0.00000 0.00000 -0.00001 0.00003 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00017 0.00000 149 3S 0.00000 0.00000 -0.00035 -0.00165 0.00002 150 3PX 0.00000 0.00000 -0.00019 0.00045 -0.00002 151 3PY 0.00000 0.00000 -0.00006 0.00004 0.00000 152 3PZ 0.00000 0.00000 -0.00020 -0.00017 -0.00001 153 4XX 0.00000 0.00000 0.00000 -0.00009 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00005 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00003 0.00000 160 2S 0.00000 0.00000 -0.00002 -0.00061 0.00000 161 2PX 0.00000 0.00001 -0.00004 -0.00176 0.00000 162 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 163 2PZ 0.00000 0.00000 -0.00005 -0.00194 0.00000 164 3S 0.00000 0.00009 -0.00085 -0.00507 0.00001 165 3PX 0.00000 0.00008 -0.00135 -0.00782 0.00004 166 3PY 0.00000 0.00007 -0.00001 -0.00004 -0.00001 167 3PZ 0.00000 -0.00002 -0.00053 -0.00548 0.00002 168 4XX 0.00000 0.00000 0.00000 -0.00003 0.00000 169 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00011 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00001 0.00006 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 175 2S 0.00000 0.00008 0.00000 -0.00010 0.00000 176 17 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 177 2S 0.00000 0.00008 0.00000 0.00001 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 -0.00004 -0.00013 180 19 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 181 2S 0.00000 0.00000 -0.00001 -0.00048 0.00064 182 20 H 1S 0.00000 0.00000 0.00000 0.00081 0.00000 183 2S 0.00000 0.00000 0.00064 0.00646 -0.00001 184 21 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00000 185 2S 0.00000 0.00000 -0.00013 0.00021 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 187 2S 0.00000 0.00000 0.00000 -0.00027 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00001 0.00000 51 52 53 54 55 51 2S 0.14250 52 7 H 1S 0.00002 0.22403 53 2S 0.00068 0.12518 0.21154 54 8 O 1S 0.00013 0.00000 0.00001 2.07561 55 2S -0.00188 -0.00004 -0.00042 -0.04155 0.50274 56 2PX -0.00014 -0.00022 -0.00591 0.00000 0.00000 57 2PY -0.00015 -0.00003 -0.00110 0.00000 0.00000 58 2PZ -0.00394 -0.00004 -0.00125 0.00000 0.00000 59 3S -0.01052 -0.00132 0.00071 -0.04120 0.45388 60 3PX 0.00252 -0.00548 -0.02470 0.00000 0.00000 61 3PY -0.00045 -0.00051 -0.00360 0.00000 0.00000 62 3PZ -0.01530 -0.00094 -0.00541 0.00000 0.00000 63 4XX 0.00006 0.00008 0.00050 -0.00054 -0.00044 64 4YY 0.00015 0.00000 -0.00032 -0.00042 -0.00460 65 4ZZ 0.00026 -0.00001 -0.00031 -0.00043 -0.00427 66 4XY 0.00002 0.00002 -0.00016 0.00000 0.00000 67 4XZ 0.00006 0.00001 0.00003 0.00000 0.00000 68 4YZ 0.00004 0.00000 -0.00002 0.00000 0.00000 69 9 O 1S 0.00000 0.00000 0.00001 0.00000 0.00000 70 2S 0.00002 -0.00004 -0.00042 0.00000 0.00000 71 2PX 0.00009 -0.00022 -0.00591 0.00000 0.00000 72 2PY 0.00014 -0.00003 -0.00110 0.00000 -0.00001 73 2PZ -0.00001 -0.00004 -0.00125 0.00000 0.00000 74 3S -0.00002 -0.00132 0.00071 -0.00001 0.00034 75 3PX 0.00085 -0.00548 -0.02469 0.00000 0.00000 76 3PY 0.00113 -0.00051 -0.00359 0.00003 -0.00069 77 3PZ -0.00016 -0.00094 -0.00542 0.00000 0.00000 78 4XX 0.00000 0.00008 0.00050 0.00000 0.00000 79 4YY 0.00002 0.00000 -0.00032 0.00000 0.00000 80 4ZZ 0.00000 -0.00001 -0.00031 0.00000 0.00000 81 4XY 0.00000 0.00002 -0.00016 0.00000 0.00000 82 4XZ 0.00000 0.00001 0.00003 0.00000 0.00000 83 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00002 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 89 3S 0.00014 0.00000 0.00001 0.00000 0.00001 90 3PX 0.00029 0.00000 0.00011 0.00000 0.00001 91 3PY 0.00024 0.00000 0.00000 0.00000 0.00000 92 3PZ 0.00042 0.00000 0.00004 0.00000 0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00003 0.00000 0.00000 0.00000 0.00000 101 2PX -0.00008 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00002 0.00000 0.00000 0.00000 0.00000 104 3S 0.00022 0.00000 0.00001 0.00000 -0.00004 105 3PX -0.00057 0.00000 0.00011 0.00000 -0.00008 106 3PY 0.00020 0.00000 0.00000 0.00000 0.00000 107 3PZ -0.00001 0.00000 0.00004 0.00000 -0.00004 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00003 0.00000 0.00000 0.00000 0.00000 115 2S -0.00061 0.00000 0.00000 0.00000 0.00000 116 2PX -0.00176 0.00000 0.00000 0.00000 0.00000 117 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 118 2PZ -0.00193 0.00000 0.00000 0.00000 0.00000 119 3S -0.00506 0.00000 -0.00003 0.00000 0.00003 120 3PX -0.00782 0.00000 -0.00004 0.00001 -0.00019 121 3PY -0.00004 0.00000 -0.00002 0.00000 0.00002 122 3PZ -0.00547 0.00000 -0.00001 0.00000 -0.00005 123 4XX -0.00003 0.00000 0.00000 0.00000 0.00000 124 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00011 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00006 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S -0.00012 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00003 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00017 0.00000 0.00000 0.00000 0.00000 134 3S -0.00165 0.00000 0.00000 0.00000 0.00000 135 3PX 0.00045 0.00000 0.00000 0.00000 0.00000 136 3PY 0.00004 0.00000 0.00000 0.00000 0.00000 137 3PZ -0.00017 0.00000 0.00000 0.00000 0.00000 138 4XX -0.00009 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00005 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00002 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 148 2PZ -0.00002 0.00000 0.00000 0.00000 0.00000 149 3S 0.00065 0.00000 0.00000 0.00000 0.00000 150 3PX -0.00022 0.00000 0.00000 0.00000 0.00000 151 3PY -0.00004 0.00000 0.00000 0.00000 0.00000 152 3PZ -0.00021 0.00000 0.00000 0.00000 0.00000 153 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00001 0.00000 0.00000 0.00000 0.00000 161 2PX 0.00005 0.00000 0.00000 0.00000 0.00000 162 2PY 0.00004 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00005 0.00000 0.00000 0.00000 0.00000 164 3S 0.00013 0.00000 -0.00003 0.00000 0.00000 165 3PX 0.00076 0.00000 -0.00004 0.00000 0.00001 166 3PY -0.00011 0.00000 -0.00002 0.00000 -0.00001 167 3PZ 0.00058 0.00000 -0.00001 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00001 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S -0.00010 0.00000 0.00000 0.00000 0.00000 178 18 H 1S -0.00007 0.00000 0.00000 0.00000 0.00000 179 2S 0.00021 0.00000 0.00000 0.00000 0.00004 180 19 H 1S 0.00081 0.00000 0.00000 0.00000 0.00000 181 2S 0.00646 0.00000 0.00000 0.00000 0.00000 182 20 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 183 2S -0.00048 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S -0.00004 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00001 0.00000 0.00000 0.00000 0.00000 188 23 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 189 2S -0.00027 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 2PX 0.61893 57 2PY 0.00000 0.66751 58 2PZ 0.00000 0.00000 0.74390 59 3S 0.00000 0.00000 0.00000 0.76058 60 3PX 0.18662 0.00000 0.00000 0.00000 0.23556 61 3PY 0.00000 0.21362 0.00000 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.24768 0.00000 0.00000 63 4XX 0.00000 0.00000 0.00000 -0.00047 0.00000 64 4YY 0.00000 0.00000 0.00000 -0.01247 0.00000 65 4ZZ 0.00000 0.00000 0.00000 -0.00754 0.00000 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 70 2S 0.00000 -0.00001 0.00000 0.00034 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00018 72 2PY 0.00000 -0.00010 0.00000 -0.00120 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 -0.00120 0.00000 0.00560 0.00000 75 3PX 0.00018 0.00000 0.00000 0.00000 0.00196 76 3PY 0.00000 -0.00639 0.00000 -0.00581 0.00000 77 3PZ 0.00000 0.00000 -0.00009 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00002 0.00000 -0.00029 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00004 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00003 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 89 3S 0.00001 0.00001 -0.00001 0.00005 0.00010 90 3PX 0.00006 0.00000 0.00007 -0.00003 0.00072 91 3PY 0.00001 0.00000 0.00000 0.00000 0.00007 92 3PZ 0.00003 0.00001 0.00001 0.00006 0.00039 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 -0.00002 -0.00007 101 2PX 0.00000 0.00000 0.00000 -0.00015 -0.00015 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 -0.00006 -0.00006 104 3S 0.00011 0.00000 0.00015 -0.00009 0.00108 105 3PX -0.00009 -0.00003 0.00008 -0.00141 0.00001 106 3PY -0.00001 -0.00001 -0.00003 -0.00002 -0.00010 107 3PZ 0.00012 -0.00001 0.00015 -0.00037 0.00098 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00002 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 -0.00007 -0.00021 116 2PX -0.00001 0.00000 0.00000 -0.00041 -0.00135 117 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 118 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 119 3S -0.00041 -0.00001 -0.00010 -0.00081 -0.00355 120 3PX -0.00133 0.00003 -0.00016 -0.00261 -0.00697 121 3PY -0.00007 -0.00003 -0.00002 0.00001 -0.00044 122 3PZ -0.00013 0.00000 0.00014 -0.00035 -0.00072 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00005 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 0.00000 0.00003 0.00014 135 3PX -0.00001 0.00000 0.00000 0.00013 0.00000 136 3PY 0.00000 0.00000 0.00000 0.00001 0.00002 137 3PZ 0.00000 0.00000 0.00000 0.00000 0.00006 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00000 0.00000 0.00000 0.00001 0.00007 150 3PX 0.00000 0.00000 0.00000 0.00000 0.00002 151 3PY 0.00000 0.00000 0.00000 0.00001 0.00002 152 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 3S 0.00000 0.00000 0.00000 -0.00003 -0.00007 165 3PX 0.00001 0.00001 0.00000 0.00012 0.00007 166 3PY -0.00002 0.00000 0.00000 -0.00004 -0.00023 167 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 177 2S 0.00000 0.00000 0.00003 0.00019 0.00013 178 18 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00001 179 2S 0.00000 0.00004 0.00000 0.00036 0.00001 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00001 0.00000 0.00000 0.00005 0.00014 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 61 62 63 64 65 61 3PY 0.27448 62 3PZ 0.00000 0.33563 63 4XX 0.00000 0.00000 0.00074 64 4YY 0.00000 0.00000 -0.00009 0.00293 65 4ZZ 0.00000 0.00000 0.00001 -0.00010 0.00115 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00003 0.00000 0.00000 0.00000 0.00000 70 2S -0.00069 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY -0.00639 0.00000 0.00000 0.00002 0.00000 73 2PZ 0.00000 -0.00009 0.00000 0.00000 0.00000 74 3S -0.00581 0.00000 0.00000 -0.00029 0.00001 75 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 3PY -0.02512 0.00000 -0.00010 0.00006 -0.00002 77 3PZ 0.00000 -0.00046 0.00000 0.00000 0.00000 78 4XX -0.00010 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00006 0.00000 0.00000 0.00003 0.00000 80 4ZZ -0.00002 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 -0.00004 0.00000 0.00000 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX -0.00001 0.00003 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 89 3S 0.00009 -0.00006 0.00000 0.00000 0.00000 90 3PX -0.00021 0.00090 -0.00002 0.00000 0.00001 91 3PY -0.00002 0.00005 -0.00001 0.00000 0.00000 92 3PZ 0.00002 0.00010 -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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00004 0.00000 0.00000 0.00000 101 2PX -0.00004 -0.00005 0.00000 0.00000 0.00000 102 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 103 2PZ -0.00001 0.00002 0.00000 0.00000 0.00000 104 3S 0.00004 0.00114 0.00001 0.00000 -0.00001 105 3PX -0.00038 0.00081 0.00001 -0.00003 0.00003 106 3PY -0.00009 -0.00014 0.00000 0.00000 0.00000 107 3PZ -0.00013 0.00064 0.00001 -0.00001 0.00000 108 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 116 2PX 0.00001 -0.00019 0.00001 0.00000 0.00000 117 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00006 0.00000 0.00000 0.00000 119 3S -0.00006 -0.00072 0.00001 0.00002 0.00002 120 3PX 0.00021 -0.00104 0.00023 -0.00004 -0.00002 121 3PY -0.00023 -0.00009 0.00000 0.00000 0.00000 122 3PZ -0.00002 0.00126 0.00002 0.00000 0.00000 123 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S -0.00002 -0.00003 0.00000 0.00000 0.00000 135 3PX -0.00002 -0.00001 0.00000 0.00000 0.00000 136 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00005 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00001 -0.00001 0.00000 0.00000 0.00000 150 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 151 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 152 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 3S -0.00004 0.00000 0.00000 0.00000 0.00000 165 3PX 0.00013 0.00001 0.00000 0.00000 0.00000 166 3PY 0.00002 -0.00003 0.00000 0.00000 0.00000 167 3PZ 0.00002 0.00001 0.00000 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 177 2S 0.00000 0.00013 0.00000 0.00000 -0.00001 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00025 0.00003 -0.00001 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 -0.00006 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 4XY 0.00154 67 4XZ 0.00000 0.00055 68 4YZ 0.00000 0.00000 0.00156 69 9 O 1S 0.00000 0.00000 0.00000 2.07561 70 2S 0.00000 0.00000 0.00000 -0.04155 0.50274 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 0.00000 0.00000 -0.04121 0.45392 75 3PX 0.00004 0.00000 0.00000 0.00000 0.00000 76 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00054 -0.00044 79 4YY 0.00000 0.00000 0.00000 -0.00042 -0.00460 80 4ZZ 0.00000 0.00000 0.00000 -0.00043 -0.00427 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00000 0.00000 0.00000 -0.00004 90 3PX 0.00001 0.00000 0.00000 0.00000 -0.00008 91 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 0.00000 0.00001 105 3PX 0.00000 0.00004 0.00000 0.00000 0.00001 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00001 0.00000 0.00000 0.00001 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PX 0.00001 0.00002 0.00000 0.00000 0.00001 121 3PY -0.00001 0.00000 0.00000 0.00000 -0.00001 122 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 3S 0.00000 0.00000 0.00000 0.00000 0.00003 165 3PX 0.00000 0.00000 0.00000 0.00001 -0.00020 166 3PY 0.00000 0.00000 0.00000 0.00000 0.00002 167 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00004 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2PX 0.61891 72 2PY 0.00000 0.66746 73 2PZ 0.00000 0.00000 0.74392 74 3S 0.00000 0.00000 0.00000 0.76070 75 3PX 0.18662 0.00000 0.00000 0.00000 0.23556 76 3PY 0.00000 0.21361 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.24769 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00047 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.01246 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00755 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 -0.00002 -0.00007 86 2PX 0.00000 0.00000 0.00000 -0.00015 -0.00015 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 -0.00006 -0.00006 89 3S 0.00012 0.00000 0.00015 -0.00009 0.00108 90 3PX -0.00009 -0.00003 0.00008 -0.00141 0.00001 91 3PY -0.00001 -0.00001 -0.00003 -0.00002 -0.00010 92 3PZ 0.00012 -0.00001 0.00015 -0.00037 0.00099 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 0.00000 -0.00002 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00003 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 104 3S 0.00001 0.00001 -0.00001 0.00005 0.00010 105 3PX 0.00006 0.00000 0.00007 -0.00003 0.00072 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00007 107 3PZ 0.00003 0.00001 0.00001 0.00006 0.00039 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S 0.00000 0.00000 0.00000 -0.00003 -0.00007 120 3PX 0.00001 0.00001 0.00000 0.00012 0.00007 121 3PY -0.00002 0.00000 0.00000 -0.00004 -0.00023 122 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00000 0.00000 0.00000 0.00001 0.00007 135 3PX 0.00000 0.00000 0.00000 0.00000 0.00002 136 3PY 0.00000 0.00000 0.00000 0.00001 0.00002 137 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00000 0.00000 0.00000 0.00003 0.00014 150 3PX -0.00001 0.00000 0.00000 0.00013 0.00000 151 3PY 0.00000 0.00000 0.00000 0.00001 0.00002 152 3PZ 0.00000 0.00000 0.00000 0.00000 0.00006 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 -0.00007 -0.00022 161 2PX -0.00001 0.00000 0.00000 -0.00041 -0.00135 162 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 163 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 164 3S -0.00042 -0.00001 -0.00010 -0.00081 -0.00357 165 3PX -0.00134 0.00003 -0.00016 -0.00262 -0.00698 166 3PY -0.00007 -0.00003 -0.00002 0.00001 -0.00044 167 3PZ -0.00013 0.00000 0.00014 -0.00035 -0.00073 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00005 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 175 2S 0.00000 0.00000 0.00003 0.00019 0.00014 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00001 0.00000 0.00000 0.00005 0.00014 184 21 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00001 185 2S 0.00000 0.00004 0.00000 0.00036 0.00001 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3PY 0.27449 77 3PZ 0.00000 0.33566 78 4XX 0.00000 0.00000 0.00074 79 4YY 0.00000 0.00000 -0.00009 0.00293 80 4ZZ 0.00000 0.00000 0.00001 -0.00010 0.00115 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 -0.00004 0.00000 0.00000 0.00000 86 2PX -0.00004 -0.00005 0.00000 0.00000 0.00000 87 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 88 2PZ -0.00001 0.00002 0.00000 0.00000 0.00000 89 3S 0.00004 0.00114 0.00001 0.00000 -0.00001 90 3PX -0.00038 0.00081 0.00001 -0.00003 0.00003 91 3PY -0.00009 -0.00014 0.00000 0.00000 0.00000 92 3PZ -0.00013 0.00065 0.00001 -0.00001 0.00000 93 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 94 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4ZZ 0.00000 -0.00001 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX -0.00001 0.00003 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 104 3S 0.00009 -0.00006 0.00000 0.00000 0.00000 105 3PX -0.00021 0.00090 -0.00002 0.00000 0.00001 106 3PY -0.00002 0.00005 -0.00001 0.00000 0.00000 107 3PZ 0.00002 0.00010 -0.00001 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 3S -0.00004 0.00000 0.00000 0.00000 0.00000 120 3PX 0.00013 0.00001 0.00000 0.00000 0.00000 121 3PY 0.00002 -0.00002 0.00000 0.00000 0.00000 122 3PZ 0.00002 0.00001 0.00000 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 3S 0.00001 -0.00001 0.00000 0.00000 0.00000 135 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 136 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S -0.00002 -0.00003 0.00000 0.00000 0.00000 150 3PX -0.00002 -0.00001 0.00000 0.00000 0.00000 151 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PZ 0.00000 0.00005 0.00000 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 161 2PX 0.00001 -0.00019 0.00001 0.00000 0.00000 162 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 163 2PZ 0.00000 0.00006 0.00000 0.00000 0.00000 164 3S -0.00006 -0.00072 0.00001 0.00002 0.00002 165 3PX 0.00021 -0.00104 0.00023 -0.00004 -0.00002 166 3PY -0.00023 -0.00009 0.00000 0.00000 0.00000 167 3PZ -0.00002 0.00126 0.00002 0.00000 0.00000 168 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 175 2S 0.00000 0.00013 0.00000 0.00000 -0.00001 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 -0.00006 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00025 0.00003 -0.00001 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 4XY 0.00154 82 4XZ 0.00000 0.00055 83 4YZ 0.00000 0.00000 0.00156 84 10 C 1S 0.00000 0.00000 0.00000 2.05282 85 2S 0.00000 0.00000 0.00000 -0.01370 0.32755 86 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00000 0.00000 -0.02917 0.19680 90 3PX 0.00000 0.00004 0.00000 0.00000 0.00000 91 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 -0.00098 -0.00926 94 4YY 0.00000 0.00000 0.00000 -0.00134 -0.00220 95 4ZZ 0.00000 0.00000 0.00000 -0.00141 -0.00117 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 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00046 100 2S 0.00000 0.00000 0.00000 -0.00046 0.00935 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 -0.00253 0.03966 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 -0.00031 0.01099 105 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00000 0.00000 0.00000 -0.00167 0.02306 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 -0.00038 109 4YY 0.00000 0.00000 0.00000 -0.00026 0.00361 110 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00051 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 -0.00009 116 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PY 0.00000 0.00000 0.00000 0.00000 -0.00024 118 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00016 119 3S 0.00000 0.00000 0.00000 0.00005 -0.00115 120 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 121 3PY 0.00000 0.00000 0.00000 0.00007 -0.00138 122 3PZ 0.00000 0.00000 0.00000 0.00007 -0.00140 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00000 0.00003 125 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 134 3S 0.00000 0.00000 0.00000 0.00002 -0.00042 135 3PX 0.00000 0.00000 0.00000 0.00001 -0.00016 136 3PY 0.00000 0.00000 0.00000 0.00001 -0.00023 137 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00023 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 -0.00004 146 2PX 0.00000 0.00000 0.00000 0.00000 -0.00006 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00018 149 3S 0.00000 0.00000 0.00000 0.00004 -0.00071 150 3PX 0.00000 0.00000 0.00000 0.00004 -0.00086 151 3PY 0.00000 0.00000 0.00000 0.00000 0.00003 152 3PZ 0.00000 0.00000 0.00000 0.00012 -0.00201 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00060 160 2S 0.00000 0.00000 0.00000 -0.00055 0.01175 161 2PX 0.00000 0.00000 0.00000 -0.00010 0.00158 162 2PY 0.00000 0.00000 0.00000 -0.00069 0.00980 163 2PZ 0.00000 0.00000 0.00000 -0.00217 0.03226 164 3S 0.00000 0.00000 0.00000 -0.00073 0.01369 165 3PX 0.00001 0.00002 0.00000 0.00003 -0.00012 166 3PY -0.00001 0.00000 0.00000 -0.00067 0.00768 167 3PZ 0.00000 -0.00001 0.00000 -0.00155 0.01812 168 4XX 0.00000 0.00000 0.00000 0.00001 -0.00053 169 4YY 0.00000 0.00000 0.00000 0.00002 -0.00045 170 4ZZ 0.00000 0.00000 0.00000 -0.00014 0.00189 171 4XY 0.00000 0.00000 0.00000 -0.00001 0.00009 172 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00017 173 4YZ 0.00000 0.00000 0.00000 -0.00013 0.00141 174 16 H 1S 0.00000 0.00000 0.00000 -0.00201 0.03151 175 2S 0.00000 0.00000 0.00000 -0.00121 0.01248 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00017 177 2S 0.00000 0.00000 0.00000 0.00019 -0.00255 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00013 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00014 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00019 185 2S 0.00000 0.00000 0.00000 0.00019 -0.00279 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 -0.00004 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00001 86 87 88 89 90 86 2PX 0.35515 87 2PY 0.00000 0.41442 88 2PZ 0.00000 0.00000 0.40212 89 3S 0.00000 0.00000 0.00000 0.23667 90 3PX 0.12498 0.00000 0.00000 0.00000 0.14685 91 3PY 0.00000 0.07777 0.00000 0.00000 0.00000 92 3PZ 0.00000 0.00000 0.06991 0.00000 0.00000 93 4XX 0.00000 0.00000 0.00000 -0.00540 0.00000 94 4YY 0.00000 0.00000 0.00000 -0.00177 0.00000 95 4ZZ 0.00000 0.00000 0.00000 0.00011 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 C 1S 0.00000 -0.00253 0.00000 -0.00031 0.00000 100 2S 0.00000 0.03966 0.00000 0.01099 0.00000 101 2PX 0.01518 0.00000 0.00000 0.00000 0.02443 102 2PY 0.00000 0.09673 0.00000 0.03106 0.00000 103 2PZ 0.00000 0.00000 0.00346 0.00000 0.00000 104 3S 0.00000 0.03106 0.00000 -0.00467 0.00000 105 3PX 0.02443 0.00000 0.00000 0.00000 0.04129 106 3PY 0.00000 0.01798 0.00000 0.01031 0.00000 107 3PZ 0.00000 0.00000 0.01020 0.00000 0.00000 108 4XX 0.00000 -0.00084 0.00000 -0.00083 0.00000 109 4YY 0.00000 0.00229 0.00000 0.00381 0.00000 110 4ZZ 0.00000 -0.00133 0.00000 -0.00199 0.00000 111 4XY 0.00204 0.00000 0.00000 0.00000 0.00130 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00201 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 115 2S -0.00002 -0.00030 -0.00005 -0.00108 -0.00010 116 2PX -0.00004 0.00000 -0.00001 -0.00004 -0.00102 117 2PY -0.00002 -0.00052 -0.00005 -0.00519 0.00000 118 2PZ -0.00002 -0.00036 -0.00005 0.00148 0.00004 119 3S -0.00026 -0.00152 -0.00166 -0.00123 -0.00022 120 3PX -0.00115 -0.00027 -0.00016 -0.00079 -0.00495 121 3PY -0.00035 0.00058 -0.00015 -0.00657 -0.00034 122 3PZ -0.00034 -0.00242 -0.00021 0.00329 -0.00048 123 4XX 0.00000 0.00000 0.00000 -0.00007 0.00000 124 4YY 0.00000 0.00014 0.00001 0.00044 -0.00002 125 4ZZ 0.00000 -0.00002 0.00000 -0.00011 0.00003 126 4XY 0.00001 0.00000 0.00000 0.00000 0.00005 127 4XZ 0.00001 0.00000 0.00000 -0.00002 0.00010 128 4YZ 0.00000 0.00009 0.00000 0.00013 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00002 0.00001 130 2S 0.00000 0.00000 0.00000 -0.00038 -0.00025 131 2PX 0.00000 -0.00001 0.00000 -0.00067 -0.00013 132 2PY 0.00001 0.00001 -0.00002 -0.00021 0.00023 133 2PZ -0.00001 -0.00002 0.00000 -0.00082 -0.00037 134 3S -0.00012 -0.00033 -0.00038 -0.00472 -0.00083 135 3PX -0.00001 -0.00039 0.00004 -0.00270 0.00002 136 3PY 0.00041 0.00008 -0.00088 -0.00122 0.00171 137 3PZ 0.00000 -0.00044 -0.00001 -0.00311 -0.00033 138 4XX 0.00000 0.00000 0.00000 -0.00001 0.00002 139 4YY 0.00000 0.00000 0.00000 0.00001 -0.00003 140 4ZZ 0.00000 0.00000 0.00000 0.00003 -0.00001 141 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 142 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00002 0.00006 145 2S -0.00006 0.00000 -0.00014 -0.00047 -0.00094 146 2PX 0.00004 0.00000 -0.00026 0.00037 0.00032 147 2PY 0.00000 0.00000 0.00000 -0.00002 0.00002 148 2PZ -0.00015 0.00000 -0.00039 -0.00145 -0.00148 149 3S -0.00205 0.00001 -0.00159 0.00196 -0.00722 150 3PX 0.00011 0.00003 -0.00298 0.00125 -0.00007 151 3PY 0.00004 0.00013 0.00007 0.00007 0.00010 152 3PZ -0.00037 -0.00001 -0.00290 -0.00137 -0.00113 153 4XX -0.00001 0.00000 0.00001 -0.00003 -0.00023 154 4YY 0.00000 0.00000 0.00000 -0.00007 0.00001 155 4ZZ 0.00006 0.00000 0.00004 0.00018 0.00049 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00003 0.00002 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S -0.00008 -0.00064 -0.00230 0.00057 0.00019 160 2S 0.00108 0.00958 0.03310 0.00548 -0.00087 161 2PX 0.01559 0.00035 0.00937 0.00072 0.02581 162 2PY -0.00035 -0.00036 0.02654 0.01080 -0.00098 163 2PZ 0.01188 0.02711 0.03733 0.01333 0.00535 164 3S 0.00012 0.00626 0.03439 -0.01158 -0.00246 165 3PX 0.02858 -0.00001 0.00426 0.00067 0.04681 166 3PY -0.00075 -0.00083 0.01065 0.00480 -0.00117 167 3PZ 0.00650 0.01221 0.00354 0.00210 0.00504 168 4XX 0.00006 -0.00020 -0.00091 -0.00040 -0.00018 169 4YY -0.00001 -0.00025 -0.00035 -0.00145 -0.00002 170 4ZZ 0.00049 0.00199 -0.00092 0.00253 0.00048 171 4XY 0.00029 0.00000 0.00026 0.00003 0.00021 172 4XZ 0.00134 0.00012 0.00019 0.00004 0.00103 173 4YZ 0.00027 -0.00004 0.00193 0.00037 0.00002 174 16 H 1S 0.01630 0.02419 0.05813 0.04222 0.00788 175 2S 0.01123 0.01527 0.03819 0.03626 0.00865 176 17 H 1S -0.00001 -0.00057 -0.00013 -0.00414 0.00006 177 2S -0.00037 -0.00816 -0.00201 -0.01645 -0.00018 178 18 H 1S 0.00000 0.00000 0.00000 0.00014 0.00000 179 2S 0.00000 0.00052 0.00003 0.00203 -0.00002 180 19 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 181 2S 0.00000 0.00000 -0.00001 0.00032 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00005 0.00007 183 2S 0.00018 0.00002 0.00021 0.00086 0.00129 184 21 H 1S 0.00000 -0.00048 -0.00026 -0.00397 0.00003 185 2S 0.00008 -0.00661 -0.00295 -0.01341 0.00028 186 22 H 1S -0.00001 0.00000 0.00000 -0.00013 -0.00083 187 2S -0.00059 0.00000 0.00019 -0.00096 -0.00342 188 23 H 1S 0.00000 0.00000 0.00000 0.00004 0.00007 189 2S 0.00010 -0.00001 -0.00002 0.00062 0.00138 91 92 93 94 95 91 3PY 0.05807 92 3PZ 0.00000 0.05818 93 4XX 0.00000 0.00000 0.00073 94 4YY 0.00000 0.00000 0.00004 0.00115 95 4ZZ 0.00000 0.00000 0.00008 -0.00018 0.00110 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 C 1S -0.00167 0.00000 0.00000 -0.00026 0.00000 100 2S 0.02307 0.00000 -0.00038 0.00361 -0.00051 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.01798 0.00000 -0.00084 0.00229 -0.00133 103 2PZ 0.00000 0.01020 0.00000 0.00000 0.00000 104 3S 0.01030 0.00000 -0.00083 0.00381 -0.00199 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00190 0.00000 -0.00069 0.00115 -0.00204 107 3PZ 0.00000 0.01004 0.00000 0.00000 0.00000 108 4XX -0.00069 0.00000 0.00002 -0.00006 0.00001 109 4YY 0.00115 0.00000 -0.00006 -0.00007 -0.00001 110 4ZZ -0.00204 0.00000 0.00001 -0.00001 0.00002 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00046 0.00000 0.00000 0.00000 114 12 C 1S 0.00010 -0.00009 0.00000 0.00000 0.00000 115 2S -0.00226 0.00033 0.00000 0.00002 0.00000 116 2PX -0.00028 -0.00020 0.00000 0.00001 0.00000 117 2PY -0.00558 0.00027 0.00000 0.00006 0.00000 118 2PZ 0.00101 0.00049 0.00000 0.00003 0.00001 119 3S -0.00338 -0.00104 0.00003 0.00012 0.00003 120 3PX -0.00136 -0.00077 0.00001 0.00003 -0.00003 121 3PY -0.00205 0.00089 0.00000 0.00017 0.00007 122 3PZ 0.00197 -0.00058 -0.00001 -0.00003 0.00011 123 4XX -0.00017 -0.00006 0.00000 0.00000 0.00000 124 4YY 0.00071 0.00000 0.00000 0.00000 0.00000 125 4ZZ -0.00016 0.00000 0.00000 0.00000 0.00000 126 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 127 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00016 0.00002 0.00000 0.00000 0.00000 129 13 C 1S 0.00001 0.00001 0.00000 0.00000 0.00000 130 2S -0.00015 -0.00013 0.00000 0.00000 0.00000 131 2PX -0.00021 -0.00049 0.00000 0.00000 0.00000 132 2PY 0.00009 -0.00050 0.00000 0.00000 0.00000 133 2PZ -0.00079 -0.00015 0.00000 0.00000 0.00000 134 3S -0.00209 -0.00150 0.00002 0.00003 -0.00003 135 3PX -0.00093 -0.00135 0.00000 -0.00001 0.00002 136 3PY -0.00003 -0.00232 0.00000 0.00004 -0.00006 137 3PZ -0.00223 -0.00045 0.00002 -0.00001 -0.00001 138 4XX -0.00005 -0.00002 0.00000 0.00000 0.00000 139 4YY 0.00003 -0.00001 0.00000 0.00000 0.00000 140 4ZZ 0.00002 0.00006 0.00000 0.00000 0.00000 141 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 142 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00002 -0.00001 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00005 0.00000 0.00000 0.00000 145 2S -0.00004 -0.00079 0.00000 0.00000 0.00001 146 2PX -0.00004 0.00003 0.00000 0.00000 0.00003 147 2PY 0.00017 -0.00003 0.00000 0.00000 0.00000 148 2PZ -0.00017 -0.00112 0.00001 0.00000 0.00004 149 3S -0.00019 0.00182 0.00005 -0.00012 0.00023 150 3PX -0.00003 -0.00127 0.00003 -0.00008 0.00023 151 3PY 0.00106 0.00000 0.00000 0.00000 0.00000 152 3PZ -0.00025 -0.00149 0.00014 -0.00013 0.00024 153 4XX -0.00001 0.00016 0.00000 0.00000 0.00000 154 4YY 0.00000 -0.00010 0.00000 0.00000 0.00000 155 4ZZ 0.00002 0.00005 0.00000 0.00000 0.00000 156 4XY -0.00002 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00008 0.00000 0.00000 0.00000 158 4YZ -0.00005 0.00000 0.00000 0.00000 0.00000 159 15 C 1S -0.00040 -0.00061 0.00001 0.00001 -0.00012 160 2S 0.00362 0.01568 -0.00036 -0.00045 0.00170 161 2PX -0.00025 0.00447 0.00004 -0.00002 0.00041 162 2PY 0.00130 0.00875 -0.00019 -0.00027 0.00200 163 2PZ 0.01498 0.00074 -0.00062 -0.00070 -0.00077 164 3S 0.00205 0.01607 -0.00084 -0.00065 0.00205 165 3PX -0.00111 0.00456 -0.00011 -0.00014 0.00051 166 3PY 0.00079 0.00413 -0.00027 -0.00054 0.00077 167 3PZ 0.01102 0.00064 -0.00018 -0.00048 -0.00084 168 4XX -0.00046 -0.00021 0.00002 -0.00001 0.00001 169 4YY -0.00041 -0.00028 0.00000 0.00004 -0.00017 170 4ZZ 0.00106 -0.00076 -0.00002 -0.00012 0.00004 171 4XY -0.00001 0.00004 0.00000 0.00000 0.00000 172 4XZ -0.00002 0.00003 0.00000 -0.00002 0.00004 173 4YZ -0.00001 0.00005 -0.00004 0.00000 -0.00008 174 16 H 1S 0.00986 0.02404 -0.00036 -0.00081 0.00181 175 2S 0.00742 0.01857 0.00032 -0.00130 0.00240 176 17 H 1S -0.00333 0.00017 0.00000 0.00002 0.00000 177 2S -0.01333 0.00033 0.00010 -0.00017 0.00015 178 18 H 1S 0.00034 -0.00001 0.00000 0.00000 0.00000 179 2S 0.00381 0.00011 0.00000 -0.00001 0.00000 180 19 H 1S 0.00002 0.00001 0.00000 0.00000 0.00000 181 2S 0.00031 0.00023 0.00000 0.00000 0.00000 182 20 H 1S 0.00004 0.00006 0.00000 0.00000 0.00000 183 2S 0.00040 0.00019 0.00000 0.00000 -0.00002 184 21 H 1S -0.00003 -0.00158 0.00000 0.00009 -0.00003 185 2S -0.00224 -0.00516 0.00000 0.00098 -0.00058 186 22 H 1S -0.00001 0.00002 0.00000 0.00000 0.00000 187 2S -0.00002 0.00000 0.00000 0.00000 0.00001 188 23 H 1S -0.00002 0.00004 0.00000 0.00000 0.00000 189 2S -0.00036 -0.00003 0.00000 0.00000 0.00000 96 97 98 99 100 96 4XY 0.00077 97 4XZ 0.00000 0.00070 98 4YZ 0.00000 0.00000 0.00134 99 11 C 1S 0.00000 0.00000 0.00000 2.05282 100 2S 0.00000 0.00000 0.00000 -0.01370 0.32755 101 2PX 0.00204 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00201 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 -0.02917 0.19680 105 3PX 0.00130 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00046 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 -0.00098 -0.00926 109 4YY 0.00000 0.00000 0.00000 -0.00134 -0.00220 110 4ZZ 0.00000 0.00000 0.00000 -0.00141 -0.00118 111 4XY -0.00009 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 -0.00025 0.00000 0.00000 114 12 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00060 115 2S 0.00000 0.00000 0.00003 -0.00055 0.01175 116 2PX 0.00002 0.00000 0.00001 -0.00010 0.00159 117 2PY 0.00000 0.00000 0.00008 -0.00069 0.00979 118 2PZ 0.00001 0.00000 0.00003 -0.00217 0.03226 119 3S 0.00000 0.00000 0.00022 -0.00073 0.01369 120 3PX 0.00022 -0.00004 0.00003 0.00003 -0.00012 121 3PY -0.00001 0.00000 0.00021 -0.00067 0.00768 122 3PZ 0.00006 0.00000 0.00003 -0.00155 0.01812 123 4XX 0.00000 0.00000 0.00000 0.00001 -0.00053 124 4YY 0.00000 0.00000 0.00000 0.00002 -0.00046 125 4ZZ 0.00000 0.00000 0.00000 -0.00014 0.00189 126 4XY 0.00000 0.00000 0.00000 -0.00001 0.00009 127 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00017 128 4YZ 0.00000 0.00000 0.00000 -0.00013 0.00141 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 0.00000 -0.00004 131 2PX 0.00000 0.00000 0.00000 0.00000 -0.00006 132 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00018 134 3S -0.00002 0.00001 -0.00001 0.00004 -0.00071 135 3PX 0.00000 0.00000 -0.00002 0.00004 -0.00086 136 3PY 0.00000 -0.00001 0.00000 0.00000 0.00003 137 3PZ 0.00000 0.00001 -0.00002 0.00012 -0.00201 138 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00001 0.00000 0.00000 0.00000 146 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00004 0.00000 0.00000 -0.00001 149 3S 0.00000 0.00007 -0.00001 0.00002 -0.00042 150 3PX 0.00000 0.00004 -0.00001 0.00001 -0.00016 151 3PY 0.00002 0.00000 -0.00006 0.00001 -0.00023 152 3PZ 0.00000 0.00016 -0.00001 0.00001 -0.00023 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S -0.00001 -0.00002 -0.00014 0.00000 0.00000 160 2S 0.00010 0.00017 0.00145 0.00000 -0.00009 161 2PX 0.00035 0.00110 0.00027 0.00000 0.00000 162 2PY 0.00000 0.00021 -0.00003 0.00000 -0.00024 163 2PZ 0.00029 0.00021 0.00176 0.00000 -0.00016 164 3S 0.00005 0.00000 0.00074 0.00005 -0.00115 165 3PX 0.00034 0.00069 0.00003 0.00000 -0.00001 166 3PY 0.00000 0.00000 0.00005 0.00007 -0.00138 167 3PZ 0.00009 0.00003 0.00010 0.00007 -0.00140 168 4XX 0.00000 0.00000 -0.00005 0.00000 0.00000 169 4YY 0.00000 -0.00004 0.00001 0.00000 0.00003 170 4ZZ -0.00002 0.00005 -0.00009 0.00000 -0.00001 171 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 172 4XZ -0.00001 -0.00003 -0.00003 0.00000 0.00000 173 4YZ 0.00000 -0.00001 0.00002 0.00000 0.00001 174 16 H 1S 0.00071 0.00150 0.00268 0.00000 -0.00017 175 2S 0.00016 0.00026 0.00061 0.00019 -0.00255 176 17 H 1S 0.00002 0.00000 0.00006 -0.00201 0.03151 177 2S 0.00008 0.00000 0.00029 -0.00121 0.01248 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00019 179 2S 0.00000 0.00000 -0.00001 0.00019 -0.00279 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00014 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00006 0.00000 0.00000 185 2S 0.00001 -0.00001 0.00016 0.00000 0.00013 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00001 -0.00003 0.00000 0.00000 0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00001 0.00000 0.00000 0.00000 -0.00004 101 102 103 104 105 101 2PX 0.35513 102 2PY 0.00000 0.41443 103 2PZ 0.00000 0.00000 0.40212 104 3S 0.00000 0.00000 0.00000 0.23664 105 3PX 0.12497 0.00000 0.00000 0.00000 0.14684 106 3PY 0.00000 0.07776 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.06991 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 -0.00540 0.00000 109 4YY 0.00000 0.00000 0.00000 -0.00176 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00011 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S -0.00008 -0.00064 -0.00230 0.00057 0.00019 115 2S 0.00109 0.00958 0.03310 0.00549 -0.00087 116 2PX 0.01558 0.00035 0.00939 0.00073 0.02581 117 2PY -0.00035 -0.00036 0.02653 0.01080 -0.00098 118 2PZ 0.01190 0.02709 0.03732 0.01332 0.00536 119 3S 0.00012 0.00626 0.03439 -0.01155 -0.00246 120 3PX 0.02858 -0.00001 0.00427 0.00068 0.04681 121 3PY -0.00075 -0.00083 0.01065 0.00481 -0.00117 122 3PZ 0.00651 0.01220 0.00354 0.00209 0.00505 123 4XX 0.00006 -0.00020 -0.00091 -0.00040 -0.00018 124 4YY -0.00001 -0.00025 -0.00035 -0.00145 -0.00002 125 4ZZ 0.00050 0.00199 -0.00092 0.00253 0.00048 126 4XY 0.00029 0.00000 0.00026 0.00003 0.00021 127 4XZ 0.00134 0.00012 0.00019 0.00004 0.00103 128 4YZ 0.00027 -0.00004 0.00193 0.00037 0.00002 129 13 C 1S 0.00000 0.00000 0.00000 0.00002 0.00006 130 2S -0.00006 0.00000 -0.00014 -0.00047 -0.00094 131 2PX 0.00004 0.00000 -0.00026 0.00037 0.00032 132 2PY 0.00000 0.00000 0.00000 -0.00002 0.00002 133 2PZ -0.00015 0.00000 -0.00039 -0.00145 -0.00148 134 3S -0.00205 0.00001 -0.00159 0.00196 -0.00722 135 3PX 0.00011 0.00003 -0.00298 0.00125 -0.00007 136 3PY 0.00004 0.00013 0.00007 0.00007 0.00009 137 3PZ -0.00037 -0.00001 -0.00291 -0.00137 -0.00113 138 4XX -0.00001 0.00000 0.00001 -0.00003 -0.00023 139 4YY 0.00000 0.00000 0.00000 -0.00007 0.00001 140 4ZZ 0.00006 0.00000 0.00004 0.00018 0.00049 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00003 0.00002 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00002 0.00001 145 2S 0.00000 0.00000 0.00000 -0.00038 -0.00025 146 2PX 0.00000 -0.00001 0.00000 -0.00067 -0.00013 147 2PY 0.00001 0.00001 -0.00002 -0.00021 0.00023 148 2PZ -0.00001 -0.00002 0.00000 -0.00082 -0.00037 149 3S -0.00012 -0.00033 -0.00038 -0.00472 -0.00083 150 3PX -0.00001 -0.00039 0.00004 -0.00270 0.00002 151 3PY 0.00041 0.00008 -0.00088 -0.00122 0.00171 152 3PZ 0.00000 -0.00044 -0.00001 -0.00310 -0.00033 153 4XX 0.00000 0.00000 0.00000 -0.00001 0.00002 154 4YY 0.00000 0.00000 0.00000 0.00001 -0.00003 155 4ZZ 0.00000 0.00000 0.00000 0.00003 -0.00001 156 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 157 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 160 2S -0.00002 -0.00030 -0.00005 -0.00108 -0.00010 161 2PX -0.00004 0.00000 -0.00001 -0.00004 -0.00102 162 2PY -0.00002 -0.00052 -0.00005 -0.00519 0.00000 163 2PZ -0.00002 -0.00036 -0.00005 0.00148 0.00004 164 3S -0.00026 -0.00152 -0.00166 -0.00123 -0.00022 165 3PX -0.00116 -0.00027 -0.00016 -0.00079 -0.00495 166 3PY -0.00035 0.00058 -0.00015 -0.00657 -0.00034 167 3PZ -0.00034 -0.00242 -0.00021 0.00329 -0.00048 168 4XX 0.00000 0.00000 0.00000 -0.00007 0.00000 169 4YY 0.00000 0.00014 0.00001 0.00044 -0.00002 170 4ZZ 0.00000 -0.00002 0.00000 -0.00011 0.00003 171 4XY 0.00001 0.00000 0.00000 0.00000 0.00005 172 4XZ 0.00001 0.00000 0.00000 -0.00002 0.00010 173 4YZ 0.00000 0.00009 0.00000 0.00013 0.00000 174 16 H 1S -0.00001 -0.00057 -0.00013 -0.00414 0.00006 175 2S -0.00037 -0.00815 -0.00201 -0.01645 -0.00018 176 17 H 1S 0.01628 0.02421 0.05812 0.04222 0.00787 177 2S 0.01122 0.01528 0.03819 0.03626 0.00864 178 18 H 1S 0.00000 -0.00048 -0.00026 -0.00397 0.00003 179 2S 0.00008 -0.00661 -0.00295 -0.01341 0.00029 180 19 H 1S 0.00000 0.00000 0.00000 0.00005 0.00007 181 2S 0.00018 0.00002 0.00021 0.00085 0.00129 182 20 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 183 2S 0.00000 0.00000 -0.00001 0.00032 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00014 0.00000 185 2S 0.00000 0.00052 0.00003 0.00203 -0.00002 186 22 H 1S 0.00000 0.00000 0.00000 0.00004 0.00007 187 2S 0.00010 -0.00001 -0.00002 0.00062 0.00138 188 23 H 1S -0.00001 0.00000 0.00000 -0.00013 -0.00083 189 2S -0.00059 0.00000 0.00019 -0.00096 -0.00342 106 107 108 109 110 106 3PY 0.05805 107 3PZ 0.00000 0.05816 108 4XX 0.00000 0.00000 0.00073 109 4YY 0.00000 0.00000 0.00004 0.00115 110 4ZZ 0.00000 0.00000 0.00008 -0.00018 0.00110 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 C 1S -0.00040 -0.00061 0.00001 0.00001 -0.00012 115 2S 0.00362 0.01568 -0.00036 -0.00045 0.00170 116 2PX -0.00025 0.00447 0.00004 -0.00002 0.00041 117 2PY 0.00130 0.00874 -0.00019 -0.00027 0.00200 118 2PZ 0.01498 0.00074 -0.00062 -0.00070 -0.00077 119 3S 0.00205 0.01608 -0.00084 -0.00065 0.00204 120 3PX -0.00111 0.00457 -0.00011 -0.00014 0.00052 121 3PY 0.00079 0.00413 -0.00027 -0.00054 0.00077 122 3PZ 0.01101 0.00065 -0.00018 -0.00048 -0.00084 123 4XX -0.00046 -0.00021 0.00002 -0.00001 0.00001 124 4YY -0.00041 -0.00028 0.00000 0.00004 -0.00017 125 4ZZ 0.00106 -0.00076 -0.00002 -0.00012 0.00004 126 4XY -0.00001 0.00004 0.00000 0.00000 0.00000 127 4XZ -0.00002 0.00003 0.00000 -0.00002 0.00004 128 4YZ -0.00001 0.00005 -0.00004 0.00000 -0.00008 129 13 C 1S 0.00000 0.00005 0.00000 0.00000 0.00000 130 2S -0.00004 -0.00079 0.00000 0.00000 0.00001 131 2PX -0.00004 0.00003 0.00000 0.00000 0.00003 132 2PY 0.00017 -0.00003 0.00000 0.00000 0.00000 133 2PZ -0.00017 -0.00112 0.00001 0.00000 0.00004 134 3S -0.00019 0.00182 0.00005 -0.00012 0.00023 135 3PX -0.00003 -0.00127 0.00003 -0.00008 0.00023 136 3PY 0.00107 0.00000 0.00000 0.00000 0.00000 137 3PZ -0.00025 -0.00149 0.00014 -0.00013 0.00024 138 4XX -0.00001 0.00016 0.00000 0.00000 0.00000 139 4YY 0.00000 -0.00010 0.00000 0.00000 0.00000 140 4ZZ 0.00002 0.00005 0.00000 0.00000 0.00000 141 4XY -0.00002 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00008 0.00000 0.00000 0.00000 143 4YZ -0.00005 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00001 0.00001 0.00000 0.00000 0.00000 145 2S -0.00015 -0.00013 0.00000 0.00000 0.00000 146 2PX -0.00021 -0.00049 0.00000 0.00000 0.00000 147 2PY 0.00009 -0.00050 0.00000 0.00000 0.00000 148 2PZ -0.00079 -0.00015 0.00000 0.00000 0.00000 149 3S -0.00209 -0.00150 0.00002 0.00003 -0.00003 150 3PX -0.00093 -0.00135 0.00000 -0.00001 0.00002 151 3PY -0.00003 -0.00233 0.00000 0.00004 -0.00006 152 3PZ -0.00223 -0.00045 0.00002 -0.00001 -0.00001 153 4XX -0.00005 -0.00002 0.00000 0.00000 0.00000 154 4YY 0.00003 -0.00001 0.00000 0.00000 0.00000 155 4ZZ 0.00002 0.00006 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 157 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00002 -0.00001 0.00000 0.00000 0.00000 159 15 C 1S 0.00010 -0.00009 0.00000 0.00000 0.00000 160 2S -0.00226 0.00033 0.00000 0.00002 0.00000 161 2PX -0.00028 -0.00020 0.00000 0.00001 0.00000 162 2PY -0.00558 0.00027 0.00000 0.00006 0.00000 163 2PZ 0.00101 0.00049 0.00000 0.00003 0.00001 164 3S -0.00338 -0.00104 0.00003 0.00012 0.00003 165 3PX -0.00136 -0.00076 0.00001 0.00003 -0.00003 166 3PY -0.00205 0.00089 0.00000 0.00017 0.00007 167 3PZ 0.00197 -0.00058 -0.00001 -0.00003 0.00011 168 4XX -0.00017 -0.00006 0.00000 0.00000 0.00000 169 4YY 0.00071 0.00000 0.00000 0.00000 0.00000 170 4ZZ -0.00016 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 172 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00016 0.00002 0.00000 0.00000 0.00000 174 16 H 1S -0.00333 0.00017 0.00000 0.00002 0.00000 175 2S -0.01333 0.00033 0.00010 -0.00017 0.00015 176 17 H 1S 0.00986 0.02404 -0.00036 -0.00080 0.00181 177 2S 0.00743 0.01857 0.00032 -0.00129 0.00240 178 18 H 1S -0.00003 -0.00158 0.00000 0.00009 -0.00003 179 2S -0.00224 -0.00516 0.00000 0.00098 -0.00058 180 19 H 1S 0.00004 0.00006 0.00000 0.00000 0.00000 181 2S 0.00040 0.00019 0.00000 0.00000 -0.00002 182 20 H 1S 0.00002 0.00001 0.00000 0.00000 0.00000 183 2S 0.00031 0.00023 0.00000 0.00000 0.00000 184 21 H 1S 0.00034 -0.00001 0.00000 0.00000 0.00000 185 2S 0.00381 0.00011 0.00000 -0.00001 0.00000 186 22 H 1S -0.00002 0.00004 0.00000 0.00000 0.00000 187 2S -0.00036 -0.00003 0.00000 0.00000 0.00000 188 23 H 1S -0.00001 0.00002 0.00000 0.00000 0.00000 189 2S -0.00002 0.00000 0.00000 0.00000 0.00001 111 112 113 114 115 111 4XY 0.00077 112 4XZ 0.00000 0.00070 113 4YZ 0.00000 0.00000 0.00134 114 12 C 1S -0.00001 -0.00002 -0.00014 2.05493 115 2S 0.00010 0.00017 0.00145 -0.01338 0.32601 116 2PX 0.00035 0.00110 0.00028 0.00000 0.00000 117 2PY 0.00000 0.00021 -0.00003 0.00000 0.00000 118 2PZ 0.00029 0.00021 0.00176 0.00000 0.00000 119 3S 0.00005 0.00000 0.00074 -0.03626 0.23448 120 3PX 0.00034 0.00069 0.00003 0.00000 0.00000 121 3PY 0.00000 0.00000 0.00005 0.00000 0.00000 122 3PZ 0.00009 0.00003 0.00010 0.00000 0.00000 123 4XX 0.00000 0.00000 -0.00005 -0.00092 -0.00901 124 4YY 0.00000 -0.00004 0.00001 -0.00146 0.00117 125 4ZZ -0.00002 0.00005 -0.00009 -0.00109 -0.00530 126 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 127 4XZ -0.00001 -0.00002 -0.00003 0.00000 0.00000 128 4YZ 0.00000 -0.00001 0.00002 0.00000 0.00000 129 13 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00020 130 2S 0.00000 0.00001 0.00000 -0.00020 0.00515 131 2PX 0.00000 0.00002 0.00000 -0.00064 0.01323 132 2PY 0.00000 0.00000 0.00000 -0.00019 0.00380 133 2PZ 0.00000 0.00004 0.00000 -0.00062 0.01221 134 3S 0.00000 0.00007 -0.00001 0.00028 0.00640 135 3PX 0.00000 0.00004 -0.00001 -0.00067 0.01063 136 3PY 0.00002 0.00000 -0.00006 -0.00022 0.00175 137 3PZ 0.00000 0.00016 -0.00001 -0.00061 0.01011 138 4XX 0.00000 0.00000 0.00000 -0.00001 0.00020 139 4YY 0.00000 0.00000 0.00000 0.00000 -0.00018 140 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00030 141 4XY 0.00000 0.00000 0.00000 -0.00003 0.00045 142 4XZ 0.00000 0.00000 0.00000 -0.00007 0.00120 143 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00043 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 146 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 147 2PY 0.00000 0.00000 0.00000 0.00000 -0.00011 148 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 149 3S -0.00002 0.00001 -0.00001 -0.00001 -0.00053 150 3PX 0.00000 0.00000 -0.00002 0.00000 -0.00025 151 3PY 0.00000 -0.00001 0.00000 0.00009 -0.00230 152 3PZ 0.00000 0.00001 -0.00002 0.00000 -0.00033 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00003 0.00000 -0.00002 161 2PX 0.00002 0.00000 0.00001 0.00000 0.00000 162 2PY 0.00000 0.00000 0.00008 0.00000 -0.00006 163 2PZ 0.00001 0.00000 0.00003 0.00000 0.00000 164 3S 0.00000 0.00000 0.00022 0.00007 -0.00081 165 3PX 0.00022 -0.00004 0.00003 0.00000 0.00000 166 3PY -0.00001 0.00000 0.00021 0.00010 -0.00055 167 3PZ 0.00006 0.00000 0.00003 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00002 0.00000 0.00006 0.00000 0.00000 175 2S 0.00009 0.00000 0.00029 0.00000 0.00013 176 17 H 1S 0.00071 0.00150 0.00268 0.00000 -0.00021 177 2S 0.00016 0.00026 0.00061 0.00026 -0.00353 178 18 H 1S 0.00000 0.00000 0.00006 -0.00197 0.03104 179 2S 0.00001 -0.00001 0.00016 -0.00122 0.01265 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00014 181 2S 0.00000 0.00000 0.00000 0.00018 -0.00271 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00008 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 -0.00001 0.00000 0.00002 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00001 0.00000 0.00000 0.00000 0.00006 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00018 189 2S -0.00001 -0.00003 0.00000 0.00017 -0.00314 116 117 118 119 120 116 2PX 0.34894 117 2PY 0.00000 0.41139 118 2PZ 0.00000 0.00000 0.39187 119 3S 0.00000 0.00000 0.00000 0.29349 120 3PX 0.11486 0.00000 0.00000 0.00000 0.13462 121 3PY 0.00000 0.07560 0.00000 0.00000 0.00000 122 3PZ 0.00000 0.00000 0.09432 0.00000 0.00000 123 4XX 0.00000 0.00000 0.00000 -0.00634 0.00000 124 4YY 0.00000 0.00000 0.00000 0.00257 0.00000 125 4ZZ 0.00000 0.00000 0.00000 -0.00501 0.00000 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S -0.00048 -0.00024 -0.00060 0.00005 -0.00012 130 2S 0.00949 0.00422 0.01171 0.00398 0.00415 131 2PX 0.00744 0.00781 0.02213 0.01011 -0.00083 132 2PY 0.00741 -0.00061 0.00604 0.00280 0.00414 133 2PZ 0.01972 0.00706 0.00977 0.01394 0.00690 134 3S 0.00839 0.01039 0.01789 -0.00481 -0.00514 135 3PX -0.00107 0.00493 0.01371 0.00531 -0.00501 136 3PY 0.00522 0.00043 0.00356 0.00027 0.00442 137 3PZ 0.01285 0.00455 -0.00081 0.00943 0.00660 138 4XX -0.00058 0.00027 0.00081 0.00087 -0.00132 139 4YY -0.00015 -0.00006 -0.00016 -0.00033 0.00012 140 4ZZ 0.00102 0.00026 -0.00066 -0.00007 0.00173 141 4XY 0.00019 0.00003 0.00068 0.00016 0.00000 142 4XZ 0.00038 0.00065 0.00044 0.00057 0.00000 143 4YZ 0.00066 0.00003 0.00025 0.00022 0.00015 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S -0.00002 -0.00008 -0.00002 -0.00029 -0.00019 146 2PX -0.00001 -0.00002 -0.00002 0.00030 0.00004 147 2PY -0.00011 -0.00027 -0.00006 -0.00115 -0.00077 148 2PZ -0.00002 -0.00003 -0.00001 -0.00023 -0.00017 149 3S 0.00050 -0.00351 -0.00080 -0.00131 0.00307 150 3PX 0.00003 -0.00004 -0.00033 0.00110 0.00056 151 3PY -0.00057 -0.00465 -0.00096 -0.00452 -0.00001 152 3PZ 0.00000 -0.00042 0.00003 -0.00082 -0.00001 153 4XX 0.00000 0.00000 0.00000 -0.00002 0.00010 154 4YY 0.00000 0.00001 0.00001 0.00002 -0.00010 155 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00008 156 4XY 0.00000 0.00002 0.00001 0.00001 0.00000 157 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 158 4YZ 0.00001 0.00001 0.00001 0.00004 0.00005 159 15 C 1S 0.00000 0.00000 0.00000 0.00007 0.00000 160 2S 0.00000 -0.00006 0.00000 -0.00081 0.00000 161 2PX -0.00004 0.00000 0.00000 0.00000 -0.00162 162 2PY 0.00000 -0.00019 0.00000 -0.00121 0.00000 163 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 164 3S 0.00000 -0.00121 0.00000 -0.00459 0.00000 165 3PX -0.00162 0.00000 0.00000 0.00000 -0.00866 166 3PY 0.00000 0.00107 0.00000 -0.00156 0.00000 167 3PZ 0.00000 0.00000 -0.00080 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00001 0.00000 0.00002 0.00000 170 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00011 0.00000 175 2S -0.00001 0.00019 0.00034 0.00160 -0.00013 176 17 H 1S -0.00005 0.00000 -0.00066 -0.00370 0.00035 177 2S -0.00095 0.00000 -0.01003 -0.01436 0.00090 178 18 H 1S 0.00168 0.09663 0.00025 0.04211 0.00016 179 2S 0.00087 0.06397 -0.00001 0.02299 -0.00061 180 19 H 1S -0.00004 0.00000 -0.00050 -0.00280 0.00059 181 2S 0.00023 -0.00011 -0.00843 -0.01128 0.00426 182 20 H 1S 0.00000 0.00000 0.00000 0.00005 0.00000 183 2S 0.00000 0.00015 0.00016 0.00050 -0.00026 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00006 0.00000 0.00022 0.00003 186 22 H 1S 0.00000 0.00000 0.00000 -0.00003 0.00020 187 2S 0.00021 0.00010 0.00001 -0.00016 0.00182 188 23 H 1S -0.00038 -0.00001 -0.00009 -0.00075 -0.00497 189 2S -0.00668 -0.00010 -0.00069 -0.00116 -0.01771 121 122 123 124 125 121 3PY 0.05433 122 3PZ 0.00000 0.08687 123 4XX 0.00000 0.00000 0.00127 124 4YY 0.00000 0.00000 -0.00013 0.00185 125 4ZZ 0.00000 0.00000 0.00007 -0.00028 0.00134 126 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 13 C 1S -0.00021 -0.00038 -0.00002 0.00001 -0.00001 130 2S 0.00297 0.00604 0.00042 -0.00028 0.00022 131 2PX 0.00089 0.01048 -0.00061 -0.00027 0.00060 132 2PY -0.00148 0.00316 0.00035 -0.00006 0.00031 133 2PZ 0.00184 -0.00057 0.00093 -0.00028 -0.00077 134 3S 0.00622 0.01217 0.00131 -0.00156 0.00064 135 3PX 0.00062 0.00828 -0.00060 -0.00062 0.00079 136 3PY -0.00069 0.00153 0.00037 -0.00036 0.00021 137 3PZ 0.00083 -0.00343 0.00097 -0.00059 -0.00074 138 4XX 0.00038 0.00124 0.00005 -0.00002 -0.00009 139 4YY -0.00035 -0.00033 -0.00003 0.00002 -0.00003 140 4ZZ 0.00001 -0.00087 -0.00010 -0.00004 0.00005 141 4XY 0.00014 0.00018 -0.00003 0.00000 0.00000 142 4XZ 0.00006 0.00000 -0.00003 -0.00002 -0.00002 143 4YZ 0.00011 0.00000 0.00001 0.00000 -0.00003 144 14 C 1S 0.00004 0.00003 0.00000 0.00000 0.00000 145 2S -0.00092 -0.00047 0.00000 0.00001 0.00000 146 2PX 0.00112 -0.00065 0.00000 0.00000 0.00000 147 2PY -0.00110 -0.00094 -0.00001 0.00005 -0.00001 148 2PZ 0.00066 0.00002 0.00000 0.00000 0.00000 149 3S -0.00621 -0.00390 -0.00008 0.00027 -0.00006 150 3PX 0.00211 -0.00136 0.00000 -0.00001 -0.00001 151 3PY -0.00398 -0.00237 -0.00013 0.00057 -0.00012 152 3PZ 0.00054 0.00059 -0.00002 0.00002 0.00001 153 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 154 4YY 0.00004 0.00003 0.00000 0.00000 0.00000 155 4ZZ -0.00003 0.00003 0.00000 0.00000 0.00000 156 4XY 0.00000 0.00006 0.00000 0.00000 0.00000 157 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00002 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00010 0.00000 0.00000 0.00000 0.00000 160 2S -0.00055 0.00000 0.00000 0.00000 0.00000 161 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 162 2PY 0.00107 0.00000 0.00000 0.00001 0.00000 163 2PZ 0.00000 -0.00080 0.00000 0.00000 0.00000 164 3S -0.00156 0.00000 0.00000 0.00002 0.00001 165 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 166 3PY 0.00452 0.00000 0.00000 -0.00003 -0.00002 167 3PZ 0.00000 -0.00320 0.00000 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY -0.00003 0.00000 0.00000 0.00000 0.00000 170 4ZZ -0.00002 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 -0.00004 0.00000 0.00000 0.00000 174 16 H 1S 0.00005 0.00019 0.00000 0.00000 0.00000 175 2S 0.00099 0.00242 0.00000 -0.00002 0.00001 176 17 H 1S -0.00008 -0.00328 0.00001 -0.00001 0.00009 177 2S -0.00023 -0.01420 0.00032 -0.00036 0.00050 178 18 H 1S 0.04339 0.00025 -0.00100 0.00749 -0.00121 179 2S 0.04211 -0.00009 -0.00193 0.00678 -0.00286 180 19 H 1S 0.00001 -0.00303 -0.00001 0.00000 0.00011 181 2S -0.00019 -0.01435 -0.00034 -0.00014 0.00103 182 20 H 1S -0.00004 0.00007 0.00000 0.00000 0.00000 183 2S -0.00014 0.00109 0.00001 -0.00002 0.00000 184 21 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 185 2S -0.00012 0.00001 0.00000 0.00000 0.00000 186 22 H 1S -0.00011 0.00004 0.00000 0.00000 0.00000 187 2S -0.00020 0.00028 0.00000 -0.00002 0.00001 188 23 H 1S 0.00025 -0.00047 0.00013 0.00000 -0.00001 189 2S 0.00063 0.00030 0.00093 -0.00012 -0.00025 126 127 128 129 130 126 4XY 0.00038 127 4XZ 0.00000 0.00090 128 4YZ 0.00000 0.00000 0.00071 129 13 C 1S -0.00002 -0.00007 -0.00003 2.05093 130 2S 0.00037 0.00108 0.00043 -0.01173 0.30675 131 2PX 0.00020 0.00032 0.00066 0.00000 0.00000 132 2PY 0.00004 0.00059 0.00003 0.00000 0.00000 133 2PZ 0.00058 0.00036 0.00028 0.00000 0.00000 134 3S 0.00018 0.00073 0.00027 -0.03468 0.23023 135 3PX 0.00000 0.00000 0.00019 0.00000 0.00000 136 3PY 0.00009 0.00017 0.00005 0.00000 0.00000 137 3PZ 0.00014 0.00000 0.00000 0.00000 0.00000 138 4XX -0.00001 0.00003 -0.00001 -0.00136 -0.00117 139 4YY 0.00000 -0.00004 0.00000 -0.00123 -0.00373 140 4ZZ -0.00002 -0.00001 -0.00002 -0.00136 -0.00110 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00002 0.00002 0.00001 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00013 145 2S 0.00000 0.00000 0.00000 -0.00013 0.00357 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00003 -0.00001 0.00002 -0.00105 0.02296 148 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 3S 0.00004 0.00000 0.00003 0.00033 0.00284 150 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 151 3PY 0.00010 -0.00006 0.00008 -0.00140 0.02012 152 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00000 -0.00023 154 4YY 0.00000 0.00000 0.00000 -0.00011 0.00253 155 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00022 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 161 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 162 2PY 0.00000 0.00000 0.00000 0.00000 -0.00008 163 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 164 3S 0.00000 0.00000 0.00000 0.00000 -0.00029 165 3PX -0.00001 0.00000 0.00000 0.00000 -0.00019 166 3PY 0.00000 0.00000 0.00000 0.00004 -0.00092 167 3PZ 0.00000 0.00000 -0.00004 0.00003 -0.00047 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 170 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 17 H 1S 0.00000 0.00003 -0.00001 0.00000 0.00000 177 2S 0.00000 0.00013 -0.00004 0.00000 0.00008 178 18 H 1S 0.00018 0.00001 0.00002 0.00000 -0.00012 179 2S 0.00003 0.00000 0.00001 0.00017 -0.00247 180 19 H 1S 0.00000 0.00002 0.00000 -0.00165 0.02726 181 2S -0.00001 -0.00005 -0.00003 -0.00051 0.00973 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00011 183 2S 0.00000 0.00000 0.00000 0.00010 -0.00181 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00006 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00013 187 2S -0.00001 0.00000 0.00000 0.00014 -0.00231 188 23 H 1S 0.00000 0.00003 0.00000 -0.00167 0.02754 189 2S -0.00002 0.00001 -0.00001 -0.00062 0.01033 131 132 133 134 135 131 2PX 0.39947 132 2PY 0.00000 0.38112 133 2PZ 0.00000 0.00000 0.40014 134 3S 0.00000 0.00000 0.00000 0.31660 135 3PX 0.10534 0.00000 0.00000 0.00000 0.08894 136 3PY 0.00000 0.09958 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.10200 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 0.00038 0.00000 139 4YY 0.00000 0.00000 0.00000 -0.00323 0.00000 140 4ZZ 0.00000 0.00000 0.00000 -0.00091 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S 0.00000 -0.00105 0.00000 0.00033 0.00000 145 2S 0.00000 0.02296 0.00000 0.00284 0.00000 146 2PX 0.00014 0.00000 0.00000 0.00000 -0.00174 147 2PY 0.00000 0.07743 0.00000 0.02725 0.00000 148 2PZ 0.00000 0.00000 0.00027 0.00000 0.00000 149 3S 0.00000 0.02725 0.00000 -0.01130 0.00000 150 3PX -0.00173 0.00000 0.00000 0.00000 -0.00450 151 3PY 0.00000 0.03429 0.00000 0.01588 0.00000 152 3PZ 0.00000 0.00000 -0.00119 0.00000 0.00000 153 4XX 0.00000 -0.00059 0.00000 -0.00138 0.00000 154 4YY 0.00000 0.00253 0.00000 0.00379 0.00000 155 4ZZ 0.00000 -0.00062 0.00000 -0.00065 0.00000 156 4XY 0.00109 0.00000 0.00000 0.00000 0.00077 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00109 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 160 2S -0.00002 -0.00011 -0.00002 -0.00053 -0.00025 161 2PX -0.00001 -0.00011 -0.00002 0.00050 0.00003 162 2PY -0.00002 -0.00027 -0.00003 -0.00351 -0.00004 163 2PZ -0.00002 -0.00006 -0.00001 -0.00080 -0.00033 164 3S 0.00030 -0.00115 -0.00023 -0.00131 0.00110 165 3PX 0.00004 -0.00077 -0.00017 0.00307 0.00056 166 3PY 0.00112 -0.00109 0.00066 -0.00620 0.00211 167 3PZ -0.00065 -0.00094 0.00002 -0.00390 -0.00137 168 4XX 0.00000 -0.00001 0.00000 -0.00008 0.00000 169 4YY 0.00000 0.00005 0.00000 0.00027 -0.00001 170 4ZZ 0.00000 -0.00001 0.00000 -0.00006 -0.00001 171 4XY 0.00000 0.00003 0.00000 0.00004 0.00000 172 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00002 0.00000 0.00003 0.00001 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00001 -0.00003 176 17 H 1S 0.00000 0.00000 0.00000 0.00008 0.00010 177 2S 0.00013 0.00001 0.00027 0.00142 0.00127 178 18 H 1S -0.00015 -0.00028 -0.00011 -0.00433 -0.00193 179 2S -0.00265 -0.00439 -0.00188 -0.01674 -0.00634 180 19 H 1S 0.00378 0.01178 0.08206 0.02945 0.00217 181 2S 0.00277 0.00736 0.05512 -0.00242 0.00261 182 20 H 1S -0.00001 -0.00033 -0.00012 -0.00129 -0.00003 183 2S -0.00019 -0.00489 -0.00166 -0.00249 -0.00029 184 21 H 1S 0.00000 0.00000 0.00000 0.00008 0.00000 185 2S 0.00002 0.00028 0.00002 0.00133 0.00008 186 22 H 1S -0.00014 -0.00033 -0.00001 -0.00222 -0.00148 187 2S -0.00158 -0.00474 -0.00023 -0.00949 -0.00415 188 23 H 1S 0.08145 0.00962 0.00594 0.03249 0.05358 189 2S 0.05296 0.00574 0.00400 0.00685 0.05342 136 137 138 139 140 136 3PY 0.08740 137 3PZ 0.00000 0.08364 138 4XX 0.00000 0.00000 0.00161 139 4YY 0.00000 0.00000 -0.00013 0.00123 140 4ZZ 0.00000 0.00000 -0.00022 -0.00010 0.00156 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 C 1S -0.00140 0.00000 0.00000 -0.00011 0.00000 145 2S 0.02012 0.00000 -0.00023 0.00253 -0.00022 146 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 147 2PY 0.03429 0.00000 -0.00059 0.00253 -0.00062 148 2PZ 0.00000 -0.00119 0.00000 0.00000 0.00000 149 3S 0.01587 0.00000 -0.00138 0.00379 -0.00065 150 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 151 3PY 0.01485 0.00000 -0.00137 0.00190 -0.00137 152 3PZ 0.00000 -0.00302 0.00000 0.00000 0.00000 153 4XX -0.00137 0.00000 0.00000 -0.00001 0.00000 154 4YY 0.00190 0.00000 -0.00001 -0.00003 -0.00002 155 4ZZ -0.00137 0.00000 0.00000 -0.00002 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00071 0.00000 0.00000 0.00000 159 15 C 1S 0.00009 0.00000 0.00000 0.00000 0.00000 160 2S -0.00230 -0.00033 0.00000 0.00000 0.00000 161 2PX -0.00058 0.00000 0.00000 0.00000 0.00000 162 2PY -0.00465 -0.00042 0.00000 0.00001 0.00000 163 2PZ -0.00096 0.00003 0.00000 0.00001 0.00000 164 3S -0.00452 -0.00082 -0.00002 0.00002 0.00001 165 3PX -0.00001 -0.00002 0.00010 -0.00010 -0.00008 166 3PY -0.00397 0.00054 0.00000 0.00004 -0.00003 167 3PZ -0.00237 0.00059 -0.00002 0.00003 0.00003 168 4XX -0.00013 -0.00002 0.00000 0.00000 0.00000 169 4YY 0.00057 0.00002 0.00000 0.00000 0.00000 170 4ZZ -0.00012 0.00001 0.00000 0.00000 0.00000 171 4XY 0.00010 0.00001 0.00000 0.00000 0.00000 172 4XZ -0.00006 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00008 0.00000 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S -0.00001 -0.00009 0.00000 0.00000 0.00000 176 17 H 1S 0.00002 0.00012 0.00000 0.00000 0.00000 177 2S 0.00016 0.00197 0.00000 0.00000 -0.00002 178 18 H 1S -0.00115 -0.00145 0.00000 0.00004 -0.00001 179 2S -0.00515 -0.00463 -0.00017 0.00064 -0.00018 180 19 H 1S 0.00756 0.05194 -0.00099 -0.00081 0.00520 181 2S 0.00717 0.05288 -0.00306 -0.00121 0.00568 182 20 H 1S -0.00262 -0.00133 0.00000 0.00002 0.00000 183 2S -0.00791 -0.00417 0.00024 -0.00015 -0.00007 184 21 H 1S 0.00023 0.00000 0.00000 0.00000 0.00000 185 2S 0.00299 0.00013 0.00000 0.00000 0.00000 186 22 H 1S -0.00193 -0.00002 -0.00001 0.00003 0.00000 187 2S -0.00662 -0.00039 -0.00008 -0.00005 0.00021 188 23 H 1S 0.00702 0.00301 0.00518 -0.00087 -0.00094 189 2S 0.00608 0.00313 0.00547 -0.00159 -0.00262 141 142 143 144 145 141 4XY 0.00089 142 4XZ 0.00000 0.00065 143 4YZ 0.00000 0.00000 0.00095 144 14 C 1S 0.00000 0.00000 0.00000 2.05093 145 2S 0.00000 0.00000 0.00000 -0.01173 0.30675 146 2PX 0.00109 0.00000 0.00000 0.00000 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PZ 0.00000 0.00000 0.00109 0.00000 0.00000 149 3S 0.00000 0.00000 0.00000 -0.03468 0.23024 150 3PX 0.00077 0.00000 0.00000 0.00000 0.00000 151 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PZ 0.00000 0.00000 0.00071 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 -0.00136 -0.00117 154 4YY 0.00000 0.00000 0.00000 -0.00123 -0.00373 155 4ZZ 0.00000 0.00000 0.00000 -0.00136 -0.00110 156 4XY -0.00014 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 -0.00015 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00020 160 2S 0.00001 0.00000 0.00000 -0.00020 0.00515 161 2PX 0.00000 0.00000 0.00001 -0.00048 0.00949 162 2PY 0.00002 0.00000 0.00001 -0.00024 0.00422 163 2PZ 0.00001 0.00000 0.00001 -0.00060 0.01170 164 3S 0.00001 -0.00001 0.00004 0.00005 0.00399 165 3PX 0.00000 0.00000 0.00005 -0.00012 0.00415 166 3PY 0.00000 0.00002 0.00002 -0.00021 0.00297 167 3PZ 0.00006 0.00000 0.00000 -0.00038 0.00604 168 4XX 0.00000 0.00000 0.00000 -0.00002 0.00042 169 4YY 0.00000 0.00000 0.00000 0.00001 -0.00028 170 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00022 171 4XY 0.00000 0.00000 0.00000 -0.00002 0.00037 172 4XZ 0.00000 0.00000 0.00000 -0.00007 0.00108 173 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00043 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 175 2S 0.00000 0.00000 0.00000 0.00000 0.00008 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00000 178 18 H 1S 0.00002 0.00000 0.00002 0.00000 0.00000 179 2S 0.00005 -0.00006 0.00005 0.00000 0.00006 180 19 H 1S 0.00006 0.00046 0.00199 0.00000 -0.00011 181 2S 0.00002 0.00009 0.00044 0.00010 -0.00181 182 20 H 1S 0.00000 0.00000 0.00006 -0.00165 0.02726 183 2S 0.00002 0.00000 0.00030 -0.00051 0.00973 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00012 185 2S 0.00000 0.00000 0.00000 0.00017 -0.00246 186 22 H 1S 0.00006 0.00000 0.00001 -0.00167 0.02754 187 2S 0.00029 0.00000 0.00003 -0.00062 0.01033 188 23 H 1S 0.00172 0.00078 0.00010 0.00000 -0.00013 189 2S 0.00038 0.00015 0.00003 0.00014 -0.00231 146 147 148 149 150 146 2PX 0.39946 147 2PY 0.00000 0.38112 148 2PZ 0.00000 0.00000 0.40015 149 3S 0.00000 0.00000 0.00000 0.31665 150 3PX 0.10534 0.00000 0.00000 0.00000 0.08895 151 3PY 0.00000 0.09958 0.00000 0.00000 0.00000 152 3PZ 0.00000 0.00000 0.10200 0.00000 0.00000 153 4XX 0.00000 0.00000 0.00000 0.00038 0.00000 154 4YY 0.00000 0.00000 0.00000 -0.00323 0.00000 155 4ZZ 0.00000 0.00000 0.00000 -0.00091 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S -0.00064 -0.00019 -0.00062 0.00028 -0.00067 160 2S 0.01324 0.00379 0.01221 0.00640 0.01063 161 2PX 0.00746 0.00741 0.01973 0.00841 -0.00107 162 2PY 0.00781 -0.00061 0.00705 0.01038 0.00493 163 2PZ 0.02214 0.00603 0.00976 0.01788 0.01371 164 3S 0.01012 0.00280 0.01394 -0.00482 0.00531 165 3PX -0.00082 0.00414 0.00690 -0.00513 -0.00501 166 3PY 0.00089 -0.00148 0.00184 0.00621 0.00062 167 3PZ 0.01048 0.00316 -0.00057 0.01216 0.00828 168 4XX -0.00061 0.00035 0.00093 0.00131 -0.00060 169 4YY -0.00027 -0.00006 -0.00028 -0.00156 -0.00062 170 4ZZ 0.00060 0.00030 -0.00077 0.00064 0.00079 171 4XY 0.00020 0.00004 0.00058 0.00018 0.00000 172 4XZ 0.00032 0.00059 0.00036 0.00073 0.00000 173 4YZ 0.00066 0.00003 0.00028 0.00027 0.00019 174 16 H 1S 0.00000 0.00000 0.00000 0.00008 0.00010 175 2S 0.00013 0.00001 0.00027 0.00142 0.00127 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00001 -0.00003 178 18 H 1S 0.00000 0.00000 0.00000 0.00008 0.00000 179 2S 0.00002 0.00028 0.00002 0.00133 0.00008 180 19 H 1S -0.00001 -0.00033 -0.00012 -0.00129 -0.00003 181 2S -0.00019 -0.00489 -0.00166 -0.00248 -0.00029 182 20 H 1S 0.00378 0.01179 0.08206 0.02945 0.00216 183 2S 0.00277 0.00736 0.05512 -0.00242 0.00260 184 21 H 1S -0.00015 -0.00028 -0.00011 -0.00433 -0.00193 185 2S -0.00265 -0.00439 -0.00188 -0.01674 -0.00635 186 22 H 1S 0.08142 0.00963 0.00595 0.03249 0.05357 187 2S 0.05294 0.00575 0.00401 0.00683 0.05340 188 23 H 1S -0.00014 -0.00033 -0.00001 -0.00222 -0.00148 189 2S -0.00158 -0.00474 -0.00023 -0.00950 -0.00415 151 152 153 154 155 151 3PY 0.08741 152 3PZ 0.00000 0.08364 153 4XX 0.00000 0.00000 0.00161 154 4YY 0.00000 0.00000 -0.00013 0.00123 155 4ZZ 0.00000 0.00000 -0.00022 -0.00010 0.00156 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S -0.00022 -0.00061 -0.00001 0.00000 -0.00001 160 2S 0.00174 0.01010 0.00020 -0.00018 0.00030 161 2PX 0.00521 0.01286 -0.00058 -0.00015 0.00102 162 2PY 0.00044 0.00454 0.00027 -0.00006 0.00026 163 2PZ 0.00355 -0.00081 0.00081 -0.00016 -0.00066 164 3S 0.00027 0.00942 0.00088 -0.00034 -0.00007 165 3PX 0.00441 0.00661 -0.00132 0.00012 0.00173 166 3PY -0.00069 0.00083 0.00038 -0.00035 0.00001 167 3PZ 0.00153 -0.00343 0.00124 -0.00033 -0.00087 168 4XX 0.00037 0.00097 0.00005 -0.00003 -0.00010 169 4YY -0.00036 -0.00059 -0.00002 0.00002 -0.00004 170 4ZZ 0.00021 -0.00074 -0.00009 -0.00003 0.00005 171 4XY 0.00009 0.00014 -0.00001 0.00000 -0.00002 172 4XZ 0.00017 0.00000 0.00003 -0.00004 -0.00001 173 4YZ 0.00005 0.00000 -0.00001 0.00000 -0.00002 174 16 H 1S 0.00002 0.00012 0.00000 0.00000 0.00000 175 2S 0.00016 0.00196 0.00000 0.00000 -0.00002 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S -0.00001 -0.00009 0.00000 0.00000 0.00000 178 18 H 1S 0.00023 0.00000 0.00000 0.00000 0.00000 179 2S 0.00299 0.00013 0.00000 0.00000 0.00000 180 19 H 1S -0.00262 -0.00133 0.00000 0.00002 0.00000 181 2S -0.00791 -0.00417 0.00024 -0.00015 -0.00007 182 20 H 1S 0.00757 0.05194 -0.00099 -0.00081 0.00520 183 2S 0.00718 0.05288 -0.00306 -0.00121 0.00568 184 21 H 1S -0.00115 -0.00145 0.00000 0.00004 -0.00001 185 2S -0.00515 -0.00463 -0.00017 0.00064 -0.00018 186 22 H 1S 0.00703 0.00302 0.00518 -0.00087 -0.00094 187 2S 0.00609 0.00314 0.00546 -0.00158 -0.00261 188 23 H 1S -0.00193 -0.00002 -0.00001 0.00003 0.00000 189 2S -0.00662 -0.00039 -0.00008 -0.00005 0.00021 156 157 158 159 160 156 4XY 0.00089 157 4XZ 0.00000 0.00065 158 4YZ 0.00000 0.00000 0.00095 159 15 C 1S -0.00003 -0.00007 -0.00003 2.05494 160 2S 0.00045 0.00120 0.00043 -0.01338 0.32600 161 2PX 0.00019 0.00038 0.00066 0.00000 0.00000 162 2PY 0.00003 0.00065 0.00003 0.00000 0.00000 163 2PZ 0.00068 0.00044 0.00025 0.00000 0.00000 164 3S 0.00016 0.00057 0.00022 -0.03626 0.23451 165 3PX 0.00000 0.00000 0.00015 0.00000 0.00000 166 3PY 0.00014 0.00006 0.00011 0.00000 0.00000 167 3PZ 0.00018 0.00000 0.00000 0.00000 0.00000 168 4XX -0.00003 -0.00003 0.00001 -0.00092 -0.00901 169 4YY 0.00000 -0.00002 0.00000 -0.00146 0.00117 170 4ZZ 0.00000 -0.00002 -0.00003 -0.00109 -0.00530 171 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 174 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00021 175 2S 0.00000 0.00000 0.00000 0.00026 -0.00353 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2S 0.00000 0.00000 0.00000 0.00000 0.00013 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 0.00002 180 19 H 1S 0.00000 0.00000 0.00006 0.00000 0.00000 181 2S 0.00002 0.00000 0.00030 0.00000 0.00008 182 20 H 1S 0.00006 0.00045 0.00199 0.00000 -0.00014 183 2S 0.00002 0.00009 0.00044 0.00018 -0.00271 184 21 H 1S 0.00002 0.00000 0.00002 -0.00197 0.03104 185 2S 0.00005 -0.00006 0.00005 -0.00122 0.01265 186 22 H 1S 0.00172 0.00078 0.00010 0.00000 -0.00018 187 2S 0.00038 0.00015 0.00003 0.00017 -0.00314 188 23 H 1S 0.00006 0.00000 0.00001 0.00000 0.00000 189 2S 0.00029 0.00000 0.00003 0.00000 0.00006 161 162 163 164 165 161 2PX 0.34894 162 2PY 0.00000 0.41139 163 2PZ 0.00000 0.00000 0.39186 164 3S 0.00000 0.00000 0.00000 0.29360 165 3PX 0.11483 0.00000 0.00000 0.00000 0.13457 166 3PY 0.00000 0.07562 0.00000 0.00000 0.00000 167 3PZ 0.00000 0.00000 0.09432 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 -0.00634 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00257 0.00000 170 4ZZ 0.00000 0.00000 0.00000 -0.00501 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S -0.00005 0.00000 -0.00066 -0.00370 0.00035 175 2S -0.00095 0.00000 -0.01002 -0.01436 0.00090 176 17 H 1S 0.00000 0.00000 0.00000 0.00011 0.00000 177 2S -0.00001 0.00019 0.00034 0.00160 -0.00013 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00006 0.00000 0.00022 0.00003 180 19 H 1S 0.00000 0.00000 0.00000 0.00005 0.00000 181 2S 0.00000 0.00015 0.00016 0.00050 -0.00026 182 20 H 1S -0.00004 0.00000 -0.00050 -0.00280 0.00059 183 2S 0.00023 -0.00011 -0.00843 -0.01128 0.00426 184 21 H 1S 0.00169 0.09662 0.00025 0.04211 0.00016 185 2S 0.00088 0.06397 -0.00001 0.02298 -0.00061 186 22 H 1S -0.00038 -0.00001 -0.00009 -0.00075 -0.00496 187 2S -0.00668 -0.00010 -0.00069 -0.00116 -0.01771 188 23 H 1S 0.00000 0.00000 0.00000 -0.00003 0.00020 189 2S 0.00021 0.00010 0.00001 -0.00016 0.00182 166 167 168 169 170 166 3PY 0.05437 167 3PZ 0.00000 0.08687 168 4XX 0.00000 0.00000 0.00127 169 4YY 0.00000 0.00000 -0.00013 0.00185 170 4ZZ 0.00000 0.00000 0.00007 -0.00028 0.00134 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S -0.00008 -0.00328 0.00001 -0.00001 0.00009 175 2S -0.00023 -0.01419 0.00032 -0.00036 0.00050 176 17 H 1S 0.00005 0.00019 0.00000 0.00000 0.00000 177 2S 0.00099 0.00242 0.00000 -0.00002 0.00001 178 18 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000 179 2S -0.00012 0.00001 0.00000 0.00000 0.00000 180 19 H 1S -0.00004 0.00007 0.00000 0.00000 0.00000 181 2S -0.00014 0.00109 0.00001 -0.00002 0.00000 182 20 H 1S 0.00001 -0.00303 -0.00001 0.00000 0.00011 183 2S -0.00019 -0.01434 -0.00034 -0.00014 0.00103 184 21 H 1S 0.04339 0.00025 -0.00100 0.00749 -0.00121 185 2S 0.04211 -0.00009 -0.00193 0.00678 -0.00286 186 22 H 1S 0.00025 -0.00047 0.00013 0.00000 -0.00001 187 2S 0.00063 0.00030 0.00093 -0.00012 -0.00025 188 23 H 1S -0.00011 0.00004 0.00000 0.00000 0.00000 189 2S -0.00020 0.00028 0.00000 -0.00002 0.00001 171 172 173 174 175 171 4XY 0.00038 172 4XZ 0.00000 0.00090 173 4YZ 0.00000 0.00000 0.00071 174 16 H 1S 0.00000 0.00003 -0.00001 0.21724 175 2S 0.00000 0.00013 -0.00004 0.11526 0.16429 176 17 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00090 177 2S 0.00000 0.00000 0.00000 -0.00090 -0.00524 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 -0.00014 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00002 182 20 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 183 2S -0.00001 -0.00005 -0.00003 0.00000 -0.00018 184 21 H 1S 0.00018 0.00001 0.00002 -0.00002 -0.00105 185 2S 0.00003 0.00000 0.00001 -0.00108 -0.00576 186 22 H 1S 0.00000 0.00003 0.00000 0.00000 0.00000 187 2S -0.00002 0.00001 -0.00001 0.00000 -0.00006 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00001 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 17 H 1S 0.21724 177 2S 0.11526 0.16430 178 18 H 1S -0.00002 -0.00105 0.21689 179 2S -0.00108 -0.00576 0.11507 0.16313 180 19 H 1S 0.00000 0.00000 -0.00001 -0.00029 0.21677 181 2S 0.00000 -0.00018 -0.00039 -0.00053 0.11803 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00004 183 2S 0.00000 0.00002 0.00000 -0.00016 -0.00166 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 -0.00010 0.00037 188 23 H 1S 0.00000 0.00000 0.00000 -0.00010 -0.00052 189 2S 0.00000 -0.00006 -0.00016 -0.00027 -0.00805 181 182 183 184 185 181 2S 0.17241 182 20 H 1S -0.00166 0.21677 183 2S -0.00812 0.11803 0.17240 184 21 H 1S 0.00000 -0.00001 -0.00039 0.21689 185 2S -0.00016 -0.00029 -0.00053 0.11507 0.16312 186 22 H 1S 0.00043 -0.00052 -0.00875 0.00000 -0.00010 187 2S 0.00391 -0.00805 -0.02613 -0.00016 -0.00027 188 23 H 1S -0.00875 0.00000 0.00043 0.00000 0.00000 189 2S -0.02613 0.00037 0.00391 0.00000 -0.00010 186 187 188 189 186 22 H 1S 0.21519 187 2S 0.11331 0.15964 188 23 H 1S -0.00005 -0.00190 0.21519 189 2S -0.00190 -0.00682 0.11332 0.15965 Gross orbital populations: 1 1 1 C 1S 1.99194 2 2S 0.71161 3 2PX 0.67635 4 2PY 0.53363 5 2PZ 0.77479 6 3S 0.44897 7 3PX 0.18883 8 3PY 0.10121 9 3PZ 0.28842 10 4XX 0.00762 11 4YY 0.00402 12 4ZZ 0.01051 13 4XY 0.02512 14 4XZ 0.01631 15 4YZ 0.01271 16 2 C 1S 1.99220 17 2S 0.70367 18 2PX 0.60643 19 2PY 0.75457 20 2PZ 0.64392 21 3S 0.48908 22 3PX 0.27369 23 3PY 0.17609 24 3PZ 0.24782 25 4XX -0.00673 26 4YY 0.00492 27 4ZZ -0.00147 28 4XY 0.01211 29 4XZ 0.01183 30 4YZ 0.01347 31 3 C 1S 1.99220 32 2S 0.70369 33 2PX 0.60644 34 2PY 0.75459 35 2PZ 0.64392 36 3S 0.48902 37 3PX 0.27368 38 3PY 0.17605 39 3PZ 0.24785 40 4XX -0.00673 41 4YY 0.00492 42 4ZZ -0.00148 43 4XY 0.01212 44 4XZ 0.01183 45 4YZ 0.01347 46 4 H 1S 0.54105 47 2S 0.30638 48 5 H 1S 0.52886 49 2S 0.31107 50 6 H 1S 0.52886 51 2S 0.31105 52 7 H 1S 0.54065 53 2S 0.33333 54 8 O 1S 1.99235 55 2S 0.89848 56 2PX 0.90463 57 2PY 0.96626 58 2PZ 1.04403 59 3S 1.01125 60 3PX 0.48632 61 3PY 0.56108 62 3PZ 0.60065 63 4XX 0.00299 64 4YY -0.00142 65 4ZZ -0.00756 66 4XY 0.00877 67 4XZ 0.00462 68 4YZ 0.00584 69 9 O 1S 1.99235 70 2S 0.89849 71 2PX 0.90459 72 2PY 0.96619 73 2PZ 1.04405 74 3S 1.01134 75 3PX 0.48635 76 3PY 0.56111 77 3PZ 0.60070 78 4XX 0.00298 79 4YY -0.00141 80 4ZZ -0.00757 81 4XY 0.00877 82 4XZ 0.00462 83 4YZ 0.00583 84 10 C 1S 1.99196 85 2S 0.70787 86 2PX 0.60696 87 2PY 0.74877 88 2PZ 0.72131 89 3S 0.49775 90 3PX 0.40286 91 3PY 0.20003 92 3PZ 0.21528 93 4XX -0.01975 94 4YY 0.00166 95 4ZZ 0.00313 96 4XY 0.00646 97 4XZ 0.00532 98 4YZ 0.01200 99 11 C 1S 1.99196 100 2S 0.70788 101 2PX 0.60693 102 2PY 0.74878 103 2PZ 0.72131 104 3S 0.49775 105 3PX 0.40285 106 3PY 0.20001 107 3PZ 0.21531 108 4XX -0.01975 109 4YY 0.00166 110 4ZZ 0.00313 111 4XY 0.00646 112 4XZ 0.00532 113 4YZ 0.01200 114 12 C 1S 1.99262 115 2S 0.70375 116 2PX 0.60223 117 2PY 0.72574 118 2PZ 0.69721 119 3S 0.58676 120 3PX 0.33979 121 3PY 0.24540 122 3PZ 0.24614 123 4XX -0.01607 124 4YY 0.01166 125 4ZZ -0.00554 126 4XY 0.00345 127 4XZ 0.00783 128 4YZ 0.00693 129 13 C 1S 1.99218 130 2S 0.68146 131 2PX 0.70887 132 2PY 0.68425 133 2PZ 0.71024 134 3S 0.58577 135 3PX 0.31165 136 3PY 0.27241 137 3PZ 0.30474 138 4XX 0.00443 139 4YY -0.00230 140 4ZZ 0.00462 141 4XY 0.00713 142 4XZ 0.00535 143 4YZ 0.00752 144 14 C 1S 1.99218 145 2S 0.68146 146 2PX 0.70886 147 2PY 0.68425 148 2PZ 0.71024 149 3S 0.58576 150 3PX 0.31161 151 3PY 0.27243 152 3PZ 0.30474 153 4XX 0.00442 154 4YY -0.00230 155 4ZZ 0.00462 156 4XY 0.00713 157 4XZ 0.00536 158 4YZ 0.00752 159 15 C 1S 1.99262 160 2S 0.70375 161 2PX 0.60225 162 2PY 0.72572 163 2PZ 0.69719 164 3S 0.58681 165 3PX 0.33968 166 3PY 0.24546 167 3PZ 0.24616 168 4XX -0.01606 169 4YY 0.01165 170 4ZZ -0.00554 171 4XY 0.00345 172 4XZ 0.00784 173 4YZ 0.00693 174 16 H 1S 0.53326 175 2S 0.34345 176 17 H 1S 0.53326 177 2S 0.34345 178 18 H 1S 0.53316 179 2S 0.34212 180 19 H 1S 0.53342 181 2S 0.33924 182 20 H 1S 0.53342 183 2S 0.33924 184 21 H 1S 0.53316 185 2S 0.34211 186 22 H 1S 0.52925 187 2S 0.32171 188 23 H 1S 0.52925 189 2S 0.32172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.653369 -0.062508 -0.062511 0.370046 0.005511 0.005512 2 C -0.062508 4.925810 0.511412 0.005083 0.363409 -0.045547 3 C -0.062511 0.511412 4.925690 0.005084 -0.045547 0.363419 4 H 0.370046 0.005083 0.005084 0.603122 -0.000316 -0.000316 5 H 0.005511 0.363409 -0.045547 -0.000316 0.566965 -0.000242 6 H 0.005512 -0.045547 0.363419 -0.000316 -0.000242 0.566910 7 H 0.344932 0.005054 0.005053 -0.067664 0.000721 0.000720 8 O 0.265690 -0.040900 0.232694 -0.034088 0.002095 -0.034867 9 O 0.265654 0.232645 -0.040888 -0.034091 -0.034867 0.002095 10 C 0.002093 -0.014295 -0.027145 -0.000028 -0.000240 0.001156 11 C 0.002090 -0.027120 -0.014245 -0.000027 0.001155 -0.000244 12 C 0.001060 -0.005089 0.108630 0.000223 0.001566 -0.025373 13 C 0.000003 -0.008674 -0.016305 -0.000003 0.000177 -0.002067 14 C 0.000003 -0.016351 -0.008681 -0.000003 -0.002066 0.000178 15 C 0.001062 0.108697 -0.005100 0.000223 -0.025402 0.001567 16 H 0.000109 0.000046 0.000247 0.000088 -0.000105 0.000012 17 H 0.000109 0.000247 0.000049 0.000088 0.000012 -0.000105 18 H -0.000073 0.000943 -0.008919 0.000003 -0.000045 0.000009 19 H -0.000011 0.000463 -0.005291 -0.000001 -0.000511 0.007915 20 H -0.000011 -0.005286 0.000464 -0.000001 0.007914 -0.000511 21 H -0.000074 -0.008932 0.000945 0.000003 0.000006 -0.000045 22 H 0.000000 0.002107 0.000388 0.000000 -0.000275 0.000014 23 H 0.000000 0.000388 0.002105 0.000000 0.000014 -0.000275 7 8 9 10 11 12 1 C 0.344932 0.265690 0.265654 0.002093 0.002090 0.001060 2 C 0.005054 -0.040900 0.232645 -0.014295 -0.027120 -0.005089 3 C 0.005053 0.232694 -0.040888 -0.027145 -0.014245 0.108630 4 H -0.067664 -0.034088 -0.034091 -0.000028 -0.000027 0.000223 5 H 0.000721 0.002095 -0.034867 -0.000240 0.001155 0.001566 6 H 0.000720 -0.034867 0.002095 0.001156 -0.000244 -0.025373 7 H 0.685936 -0.050475 -0.050450 0.000173 0.000173 -0.000104 8 O -0.050475 8.198748 -0.046006 0.002495 0.001626 -0.020415 9 O -0.050450 -0.046006 8.198923 0.001629 0.002489 -0.000063 10 C 0.000173 0.002495 0.001629 4.863820 0.513828 -0.040456 11 C 0.000173 0.001626 0.002489 0.513828 4.863676 0.567607 12 C -0.000104 -0.020415 -0.000063 -0.040456 0.567607 4.996702 13 C 0.000003 0.000366 0.000171 -0.030121 -0.024800 0.371253 14 C 0.000003 0.000172 0.000368 -0.024795 -0.030117 -0.035096 15 C -0.000104 -0.000064 -0.020446 0.567532 -0.040449 -0.023079 16 H 0.000002 -0.000013 0.000455 0.366956 -0.050068 0.005863 17 H 0.000002 0.000452 -0.000013 -0.050074 0.366953 -0.049080 18 H 0.000000 0.000694 -0.000014 0.007059 -0.038390 0.361727 19 H 0.000001 0.000142 -0.000004 0.000899 0.003488 -0.037708 20 H 0.000001 -0.000004 0.000142 0.003491 0.000899 0.001630 21 H 0.000000 -0.000014 0.000695 -0.038390 0.007059 0.000197 22 H 0.000000 -0.000001 -0.000024 -0.005810 0.001829 0.002203 23 H 0.000000 -0.000024 -0.000001 0.001827 -0.005805 -0.034292 13 14 15 16 17 18 1 C 0.000003 0.000003 0.001062 0.000109 0.000109 -0.000073 2 C -0.008674 -0.016351 0.108697 0.000046 0.000247 0.000943 3 C -0.016305 -0.008681 -0.005100 0.000247 0.000049 -0.008919 4 H -0.000003 -0.000003 0.000223 0.000088 0.000088 0.000003 5 H 0.000177 -0.002066 -0.025402 -0.000105 0.000012 -0.000045 6 H -0.002067 0.000178 0.001567 0.000012 -0.000105 0.000009 7 H 0.000003 0.000003 -0.000104 0.000002 0.000002 0.000000 8 O 0.000366 0.000172 -0.000064 -0.000013 0.000452 0.000694 9 O 0.000171 0.000368 -0.020446 0.000455 -0.000013 -0.000014 10 C -0.030121 -0.024795 0.567532 0.366956 -0.050074 0.007059 11 C -0.024800 -0.030117 -0.040449 -0.050068 0.366953 -0.038390 12 C 0.371253 -0.035096 -0.023079 0.005863 -0.049080 0.361727 13 C 5.075075 0.329140 -0.035088 -0.000116 0.005622 -0.053194 14 C 0.329140 5.075132 0.371215 0.005622 -0.000116 0.005215 15 C -0.035088 0.371215 4.996803 -0.049077 0.005863 0.000197 16 H -0.000116 0.005622 -0.049077 0.612034 -0.007056 -0.000146 17 H 0.005622 -0.000116 0.005863 -0.007056 0.612050 -0.007912 18 H -0.053194 0.005215 0.000197 -0.000146 -0.007912 0.610159 19 H 0.356907 -0.028741 0.001628 0.000016 -0.000185 -0.001211 20 H -0.028744 0.356908 -0.037709 -0.000185 0.000016 -0.000165 21 H 0.005215 -0.053190 0.361727 -0.007910 -0.000146 -0.000003 22 H -0.035153 0.368640 -0.034285 -0.000064 -0.000002 -0.000109 23 H 0.368647 -0.035158 0.002207 -0.000002 -0.000064 -0.000542 19 20 21 22 23 1 C -0.000011 -0.000011 -0.000074 0.000000 0.000000 2 C 0.000463 -0.005286 -0.008932 0.002107 0.000388 3 C -0.005291 0.000464 0.000945 0.000388 0.002105 4 H -0.000001 -0.000001 0.000003 0.000000 0.000000 5 H -0.000511 0.007914 0.000006 -0.000275 0.000014 6 H 0.007915 -0.000511 -0.000045 0.000014 -0.000275 7 H 0.000001 0.000001 0.000000 0.000000 0.000000 8 O 0.000142 -0.000004 -0.000014 -0.000001 -0.000024 9 O -0.000004 0.000142 0.000695 -0.000024 -0.000001 10 C 0.000899 0.003491 -0.038390 -0.005810 0.001827 11 C 0.003488 0.000899 0.007059 0.001829 -0.005805 12 C -0.037708 0.001630 0.000197 0.002203 -0.034292 13 C 0.356907 -0.028744 0.005215 -0.035153 0.368647 14 C -0.028741 0.356908 -0.053190 0.368640 -0.035158 15 C 0.001628 -0.037709 0.361727 -0.034285 0.002207 16 H 0.000016 -0.000185 -0.007910 -0.000064 -0.000002 17 H -0.000185 0.000016 -0.000146 -0.000002 -0.000064 18 H -0.001211 -0.000165 -0.000003 -0.000109 -0.000542 19 H 0.625250 -0.011486 -0.000165 0.004712 -0.043453 20 H -0.011486 0.625241 -0.001212 -0.043445 0.004711 21 H -0.000165 -0.001212 0.610153 -0.000542 -0.000109 22 H 0.004712 -0.043445 -0.000542 0.601462 -0.010680 23 H -0.043453 0.004711 -0.000109 -0.010680 0.601473 Mulliken charges: 1 1 C 0.207942 2 C 0.078397 3 C 0.078453 4 H 0.152573 5 H 0.160071 6 H 0.160086 7 H 0.126026 8 O -0.478305 9 O -0.478399 10 C -0.101603 11 C -0.101606 12 C -0.147907 13 C -0.278316 14 C -0.278283 15 C -0.147918 16 H 0.123296 17 H 0.123292 18 H 0.124717 19 H 0.127346 20 H 0.127344 21 H 0.124732 22 H 0.149032 23 H 0.149031 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.486541 2 C 0.238469 3 C 0.238539 8 O -0.478305 9 O -0.478399 10 C 0.021693 11 C 0.021686 12 C -0.023190 13 C -0.001940 14 C -0.001907 15 C -0.023187 APT charges: 1 1 C 0.812961 2 C 0.311509 3 C 0.311685 4 H -0.052782 5 H 0.010295 6 H 0.010301 7 H -0.128396 8 O -0.647278 9 O -0.647105 10 C -0.068196 11 C -0.067941 12 C 0.096311 13 C 0.094280 14 C 0.094273 15 C 0.096465 16 H 0.007988 17 H 0.007972 18 H -0.023355 19 H -0.045912 20 H -0.045914 21 H -0.023337 22 H -0.051913 23 H -0.051912 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.631784 2 C 0.321804 3 C 0.321986 8 O -0.647278 9 O -0.647105 10 C -0.060208 11 C -0.059969 12 C 0.072956 13 C -0.003544 14 C -0.003553 15 C 0.073128 Electronic spatial extent (au): = 1485.2402 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1279 Y= -0.0005 Z= -1.0837 Tot= 1.0912 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5586 YY= -66.3032 ZZ= -62.1435 XY= -0.0009 XZ= 2.8249 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4432 YY= -2.3014 ZZ= 1.8582 XY= -0.0009 XZ= 2.8249 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7711 YYY= -0.0015 ZZZ= -0.9015 XYY= -4.0795 XXY= -0.0034 XXZ= 0.4499 XZZ= 11.0192 YZZ= -0.0021 YYZ= -2.8066 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9666 YYYY= -453.5205 ZZZZ= -374.8341 XXXY= -0.0116 XXXZ= 18.8656 YYYX= 0.0020 YYYZ= 0.0002 ZZZX= 10.3892 ZZZY= -0.0004 XXYY= -281.2385 XXZZ= -255.2447 YYZZ= -134.5031 XXYZ= 0.0000 YYXZ= 1.1863 ZZXY= 0.0009 N-N= 6.491350052332D+02 E-N=-2.463377556016D+03 KE= 4.958692343036D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168168 29.026291 2 O -19.168138 29.026328 3 O -10.286024 15.888300 4 O -10.237379 15.880865 5 O -10.236772 15.892188 6 O -10.185787 15.881679 7 O -10.185617 15.887773 8 O -10.184999 15.891206 9 O -10.184983 15.885203 10 O -10.169178 15.876565 11 O -10.168688 15.886137 12 O -1.102111 2.290487 13 O -1.006409 2.783788 14 O -0.830584 1.393771 15 O -0.761108 1.732930 16 O -0.735993 1.473518 17 O -0.729960 1.511906 18 O -0.641463 1.871434 19 O -0.607860 1.697303 20 O -0.606736 1.504592 21 O -0.585296 1.405905 22 O -0.528815 1.344168 23 O -0.500661 1.235606 24 O -0.494695 0.988551 25 O -0.470848 1.372441 26 O -0.453104 1.129900 27 O -0.451440 1.558000 28 O -0.439873 1.455791 29 O -0.408475 1.373771 30 O -0.397520 1.222856 31 O -0.388487 1.335456 32 O -0.379541 1.737766 33 O -0.362672 1.576696 34 O -0.351207 2.031351 35 O -0.345832 1.372130 36 O -0.328520 2.080316 37 O -0.322525 1.474192 38 O -0.317252 1.376148 39 O -0.274661 1.485523 40 O -0.196482 1.364384 41 O -0.190502 1.731405 42 V -0.004623 1.485939 43 V 0.015438 1.609563 44 V 0.080998 0.915243 45 V 0.109300 1.687690 46 V 0.112667 1.183851 47 V 0.119652 0.934081 48 V 0.130573 1.027717 49 V 0.133834 1.168625 50 V 0.145651 1.769787 51 V 0.154504 1.476340 52 V 0.169644 1.340418 53 V 0.171655 1.165948 54 V 0.175188 1.480762 55 V 0.180025 1.674042 56 V 0.197240 1.279922 57 V 0.202995 1.210203 58 V 0.212498 2.247301 59 V 0.242894 1.377255 60 V 0.243184 1.426456 61 V 0.247894 1.298373 62 V 0.305773 1.659882 63 V 0.317430 1.461564 64 V 0.328683 1.784382 65 V 0.375845 2.420439 66 V 0.435522 1.974782 67 V 0.470776 1.835988 68 V 0.482677 1.849619 69 V 0.487326 1.723998 70 V 0.505724 1.943384 71 V 0.530409 2.090510 72 V 0.534085 2.107459 73 V 0.546818 2.682768 74 V 0.570178 2.010547 75 V 0.573647 2.105281 76 V 0.582491 1.893124 77 V 0.582918 2.332861 78 V 0.605975 2.037418 79 V 0.626448 1.941507 80 V 0.646691 2.544745 81 V 0.651720 2.585681 82 V 0.680273 2.396422 83 V 0.691794 2.207516 84 V 0.725480 2.419951 85 V 0.738158 2.502935 86 V 0.747102 2.102336 87 V 0.763047 2.595296 88 V 0.804866 2.690012 89 V 0.813019 2.493172 90 V 0.824729 2.636126 91 V 0.835675 2.550266 92 V 0.847800 2.543722 93 V 0.849115 2.717531 94 V 0.859098 2.467754 95 V 0.866602 2.758918 96 V 0.882280 2.477091 97 V 0.888049 2.763384 98 V 0.891084 2.716597 99 V 0.897244 2.420922 100 V 0.904021 2.640401 101 V 0.919495 2.645874 102 V 0.950544 2.581765 103 V 0.962274 2.723109 104 V 0.973364 2.502638 105 V 0.985629 2.701901 106 V 1.011361 2.626927 107 V 1.053387 2.444203 108 V 1.076069 2.863547 109 V 1.120433 2.669974 110 V 1.129652 2.448943 111 V 1.140312 2.491432 112 V 1.148075 2.912741 113 V 1.199594 2.731370 114 V 1.202990 2.410302 115 V 1.251510 2.443035 116 V 1.289886 2.612591 117 V 1.314339 3.089614 118 V 1.329279 2.513570 119 V 1.399947 2.550989 120 V 1.415084 2.593840 121 V 1.441406 2.613789 122 V 1.462959 2.614686 123 V 1.486725 2.665570 124 V 1.533128 2.751220 125 V 1.563777 2.815540 126 V 1.584211 2.784763 127 V 1.628994 2.826490 128 V 1.643989 2.794627 129 V 1.679901 2.875217 130 V 1.732423 2.883816 131 V 1.746874 2.873397 132 V 1.759807 3.108694 133 V 1.792116 3.008166 134 V 1.857985 3.081157 135 V 1.870908 3.167592 136 V 1.893799 3.375258 137 V 1.898636 3.266116 138 V 1.944149 3.272878 139 V 1.961296 3.454109 140 V 1.963131 3.439670 141 V 1.988874 3.731497 142 V 2.013128 3.677712 143 V 2.015456 3.676095 144 V 2.023224 3.500385 145 V 2.059213 3.569051 146 V 2.077795 3.498408 147 V 2.098756 3.469643 148 V 2.113558 3.535389 149 V 2.181279 3.674377 150 V 2.183770 3.631669 151 V 2.237818 3.551355 152 V 2.261880 3.625894 153 V 2.278154 3.580720 154 V 2.279583 3.533926 155 V 2.316245 3.724361 156 V 2.318612 3.591527 157 V 2.372369 3.754073 158 V 2.414577 3.847189 159 V 2.448612 3.809390 160 V 2.459877 3.794944 161 V 2.464081 3.874441 162 V 2.482317 3.840195 163 V 2.510860 4.035257 164 V 2.550463 3.953403 165 V 2.590754 4.382930 166 V 2.633655 4.414771 167 V 2.648715 4.252938 168 V 2.674134 4.230514 169 V 2.691910 4.389572 170 V 2.701509 4.314877 171 V 2.754744 4.306792 172 V 2.767637 4.287698 173 V 2.803407 4.638441 174 V 2.888663 4.501904 175 V 2.896718 4.660003 176 V 2.943390 4.756903 177 V 3.132732 4.935511 178 V 3.137588 4.878516 179 V 4.011920 10.923881 180 V 4.124258 10.774243 181 V 4.127717 10.127400 182 V 4.223122 10.318010 183 V 4.288341 10.231743 184 V 4.360749 10.435522 185 V 4.379861 10.329262 186 V 4.448618 10.394614 187 V 4.509007 10.502776 188 V 4.603231 10.567429 189 V 4.870908 11.529455 Total kinetic energy from orbitals= 4.958692343036D+02 Exact polarizability: 113.359 0.001 96.188 -1.771 0.001 95.222 Approx polarizability: 162.482 -0.001 176.004 -16.895 0.013 166.122 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 --- -520.8652 -6.4396 -4.7020 -4.4350 0.0007 0.0010 Low frequencies --- 0.0011 65.8640 110.9402 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1881231 6.7628991 5.4700088 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 -- -520.8652 65.8531 110.9394 Red. masses -- 7.0570 3.4200 2.2863 Frc consts -- 1.1280 0.0087 0.0166 IR Inten -- 0.5118 0.3407 1.2916 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 0.11 0.00 -0.13 0.00 0.24 2 6 0.28 -0.10 -0.23 -0.03 -0.08 -0.07 0.00 0.00 -0.06 3 6 0.28 0.10 -0.23 0.03 -0.08 0.07 0.00 0.00 -0.06 4 1 0.03 0.00 0.01 0.00 0.26 0.00 -0.55 0.00 0.35 5 1 -0.21 0.16 0.19 -0.08 -0.19 -0.14 0.00 0.00 -0.06 6 1 -0.21 -0.16 0.19 0.08 -0.19 0.14 0.00 0.00 -0.06 7 1 0.01 0.00 -0.01 0.00 0.03 0.00 0.13 0.00 0.62 8 8 0.01 0.00 0.02 0.01 0.06 0.17 0.00 -0.01 -0.08 9 8 0.01 0.00 0.02 -0.01 0.06 -0.17 0.00 0.01 -0.08 10 6 -0.01 0.06 -0.03 0.08 -0.09 0.01 0.07 0.00 -0.02 11 6 -0.01 -0.06 -0.03 -0.08 -0.09 -0.01 0.07 0.00 -0.02 12 6 -0.28 -0.09 0.21 -0.12 -0.04 -0.03 0.03 0.00 -0.01 13 6 0.00 0.00 0.01 0.02 0.07 -0.11 -0.02 0.00 0.04 14 6 0.00 0.00 0.01 -0.02 0.07 0.11 -0.02 0.00 0.04 15 6 -0.28 0.09 0.21 0.12 -0.04 0.03 0.03 0.00 -0.01 16 1 0.20 0.00 -0.10 0.16 -0.15 0.02 0.11 0.00 -0.04 17 1 0.20 0.00 -0.10 -0.16 -0.15 -0.02 0.11 0.00 -0.04 18 1 -0.13 -0.06 0.10 -0.21 -0.05 -0.05 0.03 0.00 -0.02 19 1 0.11 -0.01 0.03 0.20 0.21 -0.13 -0.06 0.00 0.03 20 1 0.11 0.01 0.03 -0.20 0.21 0.13 -0.06 0.00 0.03 21 1 -0.13 0.06 0.10 0.21 -0.05 0.05 0.03 0.00 -0.02 22 1 -0.06 -0.02 -0.15 0.01 0.01 0.33 -0.01 0.00 0.08 23 1 -0.06 0.02 -0.15 -0.01 0.01 -0.33 -0.01 0.00 0.08 4 5 6 A A A Frequencies -- 131.8474 162.6169 167.4903 Red. masses -- 4.4033 2.6033 4.6628 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0284 0.0366 1.0803 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.00 0.00 0.01 0.00 -0.06 0.00 -0.01 2 6 -0.07 0.05 0.07 0.04 0.04 -0.03 0.03 0.00 -0.05 3 6 0.07 0.05 -0.07 -0.04 0.04 0.03 0.03 0.00 -0.05 4 1 0.00 0.00 0.00 0.00 0.09 0.00 0.20 0.00 -0.08 5 1 0.00 0.04 0.03 0.00 0.04 -0.01 0.13 0.02 -0.07 6 1 0.00 0.04 -0.03 0.01 0.04 0.01 0.13 -0.02 -0.07 7 1 0.00 0.17 0.00 0.00 -0.11 0.00 -0.23 0.00 -0.26 8 8 0.06 0.05 -0.10 -0.09 0.05 0.12 -0.14 0.02 0.19 9 8 -0.06 0.05 0.10 0.09 0.05 -0.12 -0.15 -0.02 0.20 10 6 0.08 -0.04 -0.04 -0.03 -0.09 0.03 0.22 0.00 -0.13 11 6 -0.08 -0.04 0.04 0.04 -0.09 -0.03 0.22 0.00 -0.13 12 6 -0.24 -0.10 0.12 0.03 -0.02 -0.06 0.03 0.00 -0.08 13 6 -0.14 -0.02 0.08 -0.11 0.01 0.09 -0.08 0.00 0.03 14 6 0.14 -0.02 -0.08 0.11 0.01 -0.09 -0.08 0.00 0.04 15 6 0.24 -0.10 -0.12 -0.03 -0.02 0.06 0.03 0.00 -0.08 16 1 0.13 -0.04 -0.07 -0.09 -0.10 0.07 0.38 0.00 -0.21 17 1 -0.13 -0.04 0.07 0.09 -0.10 -0.07 0.37 0.00 -0.21 18 1 -0.32 -0.11 0.16 0.05 -0.02 -0.13 0.03 0.00 -0.10 19 1 -0.22 -0.16 0.11 -0.41 -0.13 0.09 -0.18 0.00 0.01 20 1 0.22 -0.16 -0.11 0.40 -0.13 -0.09 -0.19 0.00 0.01 21 1 0.32 -0.11 -0.16 -0.05 -0.02 0.13 0.03 0.00 -0.10 22 1 0.20 0.18 -0.12 0.09 0.18 -0.39 -0.05 0.00 0.15 23 1 -0.20 0.18 0.12 -0.10 0.18 0.39 -0.05 -0.01 0.14 7 8 9 A A A Frequencies -- 232.5599 264.5558 391.1229 Red. masses -- 4.1722 4.1075 3.2719 Frc consts -- 0.1329 0.1694 0.2949 IR Inten -- 0.0752 0.7803 3.5639 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 0.00 0.15 0.00 0.03 0.03 0.00 0.01 2 6 -0.08 -0.18 -0.03 0.08 0.01 0.07 -0.11 0.00 0.17 3 6 0.08 -0.18 0.03 0.08 -0.01 0.07 -0.11 0.00 0.17 4 1 0.00 0.12 0.00 0.10 0.00 0.05 -0.02 0.00 0.03 5 1 -0.15 -0.25 -0.05 0.13 -0.03 0.02 -0.16 -0.03 0.17 6 1 0.15 -0.25 0.05 0.13 0.03 0.02 -0.16 0.03 0.17 7 1 0.00 0.27 0.00 0.18 0.00 0.08 0.08 0.00 0.07 8 8 0.20 -0.05 -0.04 0.16 0.00 0.00 0.05 -0.01 -0.04 9 8 -0.20 -0.05 0.04 0.16 0.00 0.00 0.05 0.01 -0.04 10 6 -0.05 -0.01 0.03 -0.05 -0.01 -0.08 0.16 -0.01 -0.05 11 6 0.05 -0.01 -0.03 -0.05 0.01 -0.08 0.16 0.01 -0.05 12 6 0.07 0.06 -0.07 -0.05 0.01 -0.09 -0.14 -0.01 0.04 13 6 -0.05 0.12 0.06 -0.24 0.00 0.07 -0.01 0.01 -0.10 14 6 0.05 0.12 -0.06 -0.24 0.00 0.07 -0.01 -0.01 -0.10 15 6 -0.07 0.06 0.07 -0.05 -0.01 -0.09 -0.14 0.01 0.04 16 1 -0.08 -0.02 0.06 -0.01 -0.01 -0.10 0.33 0.02 -0.16 17 1 0.08 -0.02 -0.06 -0.01 0.01 -0.10 0.33 -0.02 -0.16 18 1 0.01 0.05 -0.13 -0.06 0.01 -0.11 -0.25 -0.03 0.08 19 1 -0.28 0.05 0.04 -0.43 0.00 0.03 0.19 0.01 -0.06 20 1 0.28 0.05 -0.04 -0.43 0.00 0.03 0.19 -0.01 -0.06 21 1 -0.01 0.05 0.13 -0.06 -0.01 -0.11 -0.25 0.03 0.08 22 1 0.02 0.21 -0.29 -0.18 0.01 0.29 -0.05 0.02 -0.30 23 1 -0.02 0.21 0.29 -0.18 -0.01 0.28 -0.05 -0.02 -0.30 10 11 12 A A A Frequencies -- 527.5107 549.2843 582.5715 Red. masses -- 3.2827 5.4813 3.8364 Frc consts -- 0.5382 0.9744 0.7671 IR Inten -- 3.0247 0.0084 1.1342 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 2 6 0.12 0.01 -0.10 0.01 -0.02 -0.02 -0.20 -0.01 0.22 3 6 -0.12 0.01 0.10 -0.01 -0.02 0.02 0.20 -0.01 -0.22 4 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 5 1 0.05 0.05 -0.03 0.01 -0.04 -0.03 -0.36 0.05 0.34 6 1 -0.05 0.05 0.03 -0.01 -0.04 0.03 0.36 0.05 -0.34 7 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 8 8 0.03 0.01 -0.05 0.02 -0.01 -0.01 -0.04 -0.01 0.09 9 8 -0.03 0.01 0.05 -0.02 -0.01 0.01 0.04 -0.01 -0.09 10 6 0.23 -0.03 -0.08 0.07 0.18 0.20 0.12 0.03 -0.02 11 6 -0.23 -0.03 0.08 -0.07 0.18 -0.20 -0.12 0.03 0.03 12 6 0.09 0.02 -0.05 -0.07 0.06 -0.16 0.07 0.03 -0.04 13 6 0.01 -0.02 0.01 -0.16 -0.21 -0.14 0.03 -0.01 0.00 14 6 -0.01 -0.02 -0.01 0.16 -0.21 0.14 -0.03 -0.01 0.00 15 6 -0.09 0.02 0.05 0.08 0.06 0.16 -0.07 0.03 0.04 16 1 0.52 -0.08 -0.21 0.04 0.02 0.31 0.28 0.01 -0.09 17 1 -0.52 -0.08 0.21 -0.04 0.02 -0.31 -0.28 0.00 0.09 18 1 -0.04 0.00 0.02 0.09 0.07 0.09 0.04 0.03 0.02 19 1 -0.13 -0.05 -0.01 -0.25 -0.16 -0.18 -0.10 -0.03 -0.01 20 1 0.13 -0.05 0.01 0.25 -0.16 0.18 0.10 -0.03 0.01 21 1 0.04 0.00 -0.02 -0.09 0.07 -0.09 -0.04 0.03 -0.02 22 1 -0.07 -0.03 -0.20 0.17 -0.13 0.06 -0.07 -0.02 -0.16 23 1 0.07 -0.03 0.20 -0.17 -0.13 -0.06 0.06 -0.02 0.16 13 14 15 A A A Frequencies -- 597.3762 700.9892 744.6325 Red. masses -- 5.4913 1.1696 6.5821 Frc consts -- 1.1546 0.3386 2.1503 IR Inten -- 2.4061 19.8444 1.5278 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 0.00 0.00 0.20 0.00 0.07 2 6 0.06 0.02 -0.08 -0.01 0.02 -0.02 -0.11 -0.03 -0.07 3 6 0.06 -0.02 -0.08 -0.01 -0.02 -0.02 -0.11 0.03 -0.07 4 1 0.02 0.00 0.00 0.01 0.00 0.01 0.08 0.00 0.12 5 1 0.20 0.01 -0.15 0.25 -0.06 -0.20 0.01 0.27 0.12 6 1 0.20 -0.01 -0.15 0.25 0.06 -0.20 0.01 -0.27 0.13 7 1 0.00 0.00 -0.01 0.03 0.00 0.02 0.38 0.00 0.27 8 8 0.00 0.01 0.01 0.00 0.03 0.00 -0.01 0.39 0.01 9 8 0.00 -0.01 0.01 0.00 -0.03 0.00 -0.01 -0.39 0.01 10 6 0.07 -0.03 0.22 0.05 -0.01 -0.01 -0.03 0.00 0.01 11 6 0.08 0.03 0.22 0.05 0.01 -0.01 -0.03 0.00 0.01 12 6 -0.02 0.32 0.01 -0.01 -0.04 0.01 0.00 -0.01 0.00 13 6 -0.13 0.05 -0.14 0.00 0.01 0.00 0.00 -0.01 0.01 14 6 -0.13 -0.05 -0.14 0.00 -0.01 0.00 0.00 0.01 0.01 15 6 -0.02 -0.32 0.01 -0.01 0.04 0.01 0.00 0.01 0.00 16 1 0.04 0.22 0.08 -0.37 0.04 0.18 0.20 -0.05 -0.09 17 1 0.04 -0.22 0.08 -0.37 -0.04 0.18 0.20 0.05 -0.09 18 1 -0.08 0.31 -0.01 -0.40 -0.10 0.21 0.17 0.02 -0.07 19 1 0.09 -0.04 -0.05 0.00 0.02 0.00 0.06 0.02 0.01 20 1 0.08 0.04 -0.05 0.00 -0.02 0.00 0.06 -0.02 0.01 21 1 -0.08 -0.31 -0.01 -0.40 0.10 0.21 0.17 -0.02 -0.07 22 1 -0.09 0.10 -0.21 0.00 0.00 0.00 -0.01 0.03 -0.06 23 1 -0.09 -0.10 -0.21 0.00 0.00 0.00 -0.01 -0.03 -0.06 16 17 18 A A A Frequencies -- 781.2018 817.5733 818.3621 Red. masses -- 1.1467 1.6015 1.5546 Frc consts -- 0.4123 0.6307 0.6134 IR Inten -- 15.4388 1.0339 26.5542 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 -0.01 0.02 0.00 0.02 -0.04 0.01 -0.12 0.07 -0.03 3 6 -0.01 -0.02 0.00 -0.02 -0.04 -0.01 0.12 0.07 0.03 4 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 5 1 0.38 -0.18 -0.33 0.00 -0.02 0.04 0.40 -0.20 -0.48 6 1 0.38 0.18 -0.34 0.00 -0.02 -0.04 -0.40 -0.20 0.48 7 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.11 0.00 8 8 0.00 -0.01 0.00 -0.03 0.03 -0.02 -0.01 -0.03 -0.01 9 8 0.00 0.01 0.00 0.03 0.03 0.02 0.01 -0.03 0.01 10 6 -0.04 0.00 0.02 -0.07 0.04 0.08 0.01 0.00 0.03 11 6 -0.04 0.00 0.02 0.07 0.04 -0.08 -0.01 0.00 -0.03 12 6 -0.01 -0.04 0.01 0.03 -0.06 -0.02 0.01 0.00 -0.01 13 6 -0.02 -0.02 0.03 0.06 0.02 0.00 0.04 0.00 0.01 14 6 -0.02 0.02 0.03 -0.06 0.02 0.00 -0.04 0.00 -0.01 15 6 -0.01 0.04 0.01 -0.03 -0.06 0.02 -0.01 0.00 0.01 16 1 0.27 -0.08 -0.09 0.28 -0.01 -0.07 0.13 -0.05 0.00 17 1 0.27 0.08 -0.09 -0.28 -0.01 0.07 -0.13 -0.05 0.00 18 1 0.12 -0.02 -0.03 -0.49 -0.14 0.29 0.03 0.00 -0.02 19 1 0.19 0.10 0.02 -0.10 0.02 -0.04 -0.06 -0.02 0.00 20 1 0.19 -0.10 0.02 0.10 0.02 0.04 0.06 -0.02 0.00 21 1 0.12 0.02 -0.03 0.49 -0.14 -0.29 -0.02 0.00 0.02 22 1 -0.05 0.10 -0.20 -0.10 0.01 -0.15 -0.07 -0.02 -0.11 23 1 -0.05 -0.10 -0.20 0.10 0.01 0.15 0.07 -0.02 0.11 19 20 21 A A A Frequencies -- 837.5934 849.3943 866.8447 Red. masses -- 1.9911 1.6199 3.8490 Frc consts -- 0.8230 0.6886 1.7040 IR Inten -- 0.6362 1.7942 11.9669 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 2 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 3 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 5 1 -0.10 0.06 0.09 0.17 -0.10 -0.16 -0.31 0.38 0.16 6 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 7 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 9 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.15 -0.13 -0.11 10 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 11 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 12 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 13 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 14 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 15 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 16 1 -0.09 0.02 -0.05 0.26 0.01 -0.19 0.14 -0.01 -0.05 17 1 -0.09 -0.02 -0.05 0.26 -0.01 -0.18 -0.14 -0.01 0.05 18 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 19 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 20 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 21 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 22 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 23 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 22 23 24 A A A Frequencies -- 925.8618 961.4466 961.7250 Red. masses -- 2.1422 1.2956 1.7600 Frc consts -- 1.0819 0.7056 0.9591 IR Inten -- 0.6572 0.1793 0.7984 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 2 6 0.02 -0.01 0.00 0.01 0.03 -0.03 0.00 -0.01 0.02 3 6 -0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 -0.01 -0.01 4 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 5 1 -0.05 0.03 0.06 -0.08 0.16 0.12 0.04 -0.01 0.00 6 1 0.05 0.03 -0.06 -0.09 -0.16 0.12 -0.03 0.00 -0.02 7 1 0.00 0.02 0.00 -0.02 0.00 -0.01 0.00 0.02 0.00 8 8 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 -0.01 0.00 9 8 0.00 0.00 0.00 0.01 0.01 0.01 0.01 -0.01 0.00 10 6 0.02 -0.04 0.05 -0.06 -0.02 0.01 -0.12 -0.04 -0.03 11 6 -0.02 -0.04 -0.05 -0.05 0.02 0.01 0.13 -0.04 0.03 12 6 -0.08 0.13 -0.03 0.08 0.01 -0.01 -0.02 0.10 0.00 13 6 0.10 -0.04 0.11 -0.02 -0.04 -0.01 -0.06 -0.04 -0.01 14 6 -0.10 -0.04 -0.11 -0.02 0.03 -0.01 0.07 -0.04 0.01 15 6 0.08 0.13 0.03 0.08 0.00 -0.01 0.01 0.10 0.00 16 1 -0.10 -0.23 0.24 0.33 -0.10 -0.15 0.51 -0.12 -0.31 17 1 0.10 -0.23 -0.24 0.29 0.09 -0.12 -0.55 -0.13 0.33 18 1 -0.26 0.11 -0.08 -0.40 -0.08 0.35 0.07 0.11 -0.13 19 1 0.21 -0.25 0.21 0.01 0.03 -0.03 0.09 -0.06 0.03 20 1 -0.21 -0.25 -0.21 0.01 -0.03 -0.03 -0.09 -0.06 -0.02 21 1 0.26 0.11 0.08 -0.40 0.09 0.36 -0.02 0.11 0.09 22 1 -0.16 -0.21 -0.12 0.03 0.15 0.00 0.08 -0.08 0.11 23 1 0.16 -0.21 0.12 0.02 -0.15 -0.01 -0.08 -0.06 -0.11 25 26 27 A A A Frequencies -- 972.1169 1008.1328 1016.8766 Red. masses -- 3.5434 1.7771 5.8227 Frc consts -- 1.9729 1.0642 3.5474 IR Inten -- 62.0079 6.3579 2.3131 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.35 0.00 0.00 -0.03 0.00 0.39 0.00 0.14 2 6 0.05 0.00 0.08 0.02 -0.02 -0.02 -0.21 0.04 -0.18 3 6 -0.05 0.00 -0.08 -0.02 -0.02 0.02 -0.21 -0.04 -0.18 4 1 0.00 0.50 0.00 0.00 -0.05 0.00 0.32 0.00 0.16 5 1 0.38 0.25 0.15 -0.12 0.01 0.07 -0.22 0.12 -0.13 6 1 -0.38 0.25 -0.15 0.12 0.01 -0.07 -0.23 -0.12 -0.13 7 1 0.00 0.24 0.00 0.00 -0.01 0.00 0.42 0.00 0.20 8 8 -0.06 -0.17 0.02 0.01 0.02 0.00 0.00 -0.18 0.07 9 8 0.06 -0.17 -0.02 -0.01 0.02 0.00 0.00 0.18 0.07 10 6 0.02 0.02 0.02 0.00 0.06 0.10 0.01 -0.04 -0.03 11 6 -0.02 0.02 -0.02 0.00 0.06 -0.10 0.01 0.04 -0.03 12 6 0.00 -0.04 0.01 -0.06 -0.08 0.02 -0.03 0.02 0.02 13 6 0.03 0.02 0.01 0.06 0.03 0.06 0.02 -0.03 0.01 14 6 -0.03 0.02 -0.01 -0.06 0.03 -0.06 0.02 0.03 0.01 15 6 0.00 -0.04 -0.01 0.06 -0.08 -0.02 -0.03 -0.02 0.02 16 1 0.01 0.02 0.02 0.33 -0.04 -0.01 -0.08 -0.05 0.02 17 1 -0.01 0.02 -0.02 -0.33 -0.04 0.01 -0.08 0.05 0.02 18 1 0.07 -0.03 0.00 0.51 0.01 -0.25 0.11 0.05 0.04 19 1 -0.02 0.03 0.00 0.04 0.00 0.07 0.05 -0.09 0.05 20 1 0.02 0.03 0.00 -0.04 0.00 -0.07 0.05 0.09 0.05 21 1 -0.07 -0.03 0.00 -0.51 0.01 0.25 0.12 -0.05 0.04 22 1 -0.02 0.03 -0.02 -0.05 0.05 -0.05 -0.01 -0.04 -0.02 23 1 0.02 0.03 0.02 0.05 0.05 0.05 -0.01 0.04 -0.02 28 29 30 A A A Frequencies -- 1024.9478 1051.8529 1072.3560 Red. masses -- 2.8537 2.0158 1.8903 Frc consts -- 1.7663 1.3140 1.2808 IR Inten -- 4.6126 5.3948 82.5991 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 0.00 0.01 0.00 -0.14 0.00 -0.01 2 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 -0.06 0.10 -0.05 3 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 -0.06 -0.10 -0.05 4 1 0.04 0.00 0.01 0.00 0.00 0.00 0.05 0.00 -0.05 5 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 0.27 0.52 0.16 6 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 0.28 -0.52 0.16 7 1 0.03 0.00 0.01 0.00 -0.04 0.00 -0.20 0.00 -0.12 8 8 0.01 -0.02 0.01 -0.01 0.00 -0.01 0.09 0.00 0.03 9 8 0.01 0.02 0.01 0.01 0.00 0.01 0.09 0.00 0.03 10 6 0.01 0.12 0.13 0.04 0.02 0.05 0.01 -0.03 -0.01 11 6 0.01 -0.12 0.13 -0.04 0.02 -0.05 0.01 0.03 -0.01 12 6 0.04 -0.14 -0.04 0.08 -0.04 -0.04 -0.04 -0.01 0.01 13 6 -0.03 0.15 -0.05 -0.10 0.01 0.14 0.01 0.01 0.01 14 6 -0.03 -0.15 -0.05 0.10 0.01 -0.14 0.01 -0.01 0.01 15 6 0.04 0.14 -0.04 -0.08 -0.04 0.04 -0.04 0.01 0.01 16 1 0.17 0.11 0.07 0.06 0.02 0.04 -0.03 -0.10 0.05 17 1 0.17 -0.11 0.07 -0.06 0.02 -0.04 -0.03 0.10 0.05 18 1 -0.19 -0.16 -0.33 -0.12 -0.07 0.08 0.13 0.02 -0.06 19 1 -0.18 0.30 -0.14 0.40 0.13 0.19 0.02 -0.05 0.04 20 1 -0.18 -0.30 -0.14 -0.40 0.13 -0.19 0.02 0.05 0.04 21 1 -0.19 0.16 -0.33 0.12 -0.07 -0.08 0.13 -0.02 -0.06 22 1 -0.04 -0.18 -0.05 0.21 -0.05 0.40 -0.05 -0.14 -0.04 23 1 -0.04 0.18 -0.05 -0.21 -0.05 -0.40 -0.05 0.14 -0.04 31 32 33 A A A Frequencies -- 1080.2265 1111.3693 1163.9521 Red. masses -- 3.0196 1.7462 1.5056 Frc consts -- 2.0760 1.2708 1.2018 IR Inten -- 1.4131 4.7892 9.4164 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.14 0.00 -0.01 0.00 0.00 -0.04 0.00 0.18 2 6 0.13 0.00 0.18 -0.02 0.01 -0.01 -0.02 -0.03 -0.01 3 6 -0.13 0.00 -0.18 -0.02 -0.01 -0.01 -0.02 0.03 -0.01 4 1 0.00 0.00 0.00 0.03 0.00 0.00 0.71 0.00 0.01 5 1 0.60 -0.07 -0.07 0.05 0.08 0.02 -0.07 -0.13 -0.07 6 1 -0.60 -0.08 0.08 0.05 -0.08 0.02 -0.07 0.13 -0.07 7 1 0.00 0.28 0.00 -0.03 0.00 -0.02 -0.46 0.00 -0.42 8 8 0.12 0.05 0.09 0.01 0.00 0.00 0.03 0.02 -0.04 9 8 -0.12 0.05 -0.09 0.01 0.00 0.00 0.03 -0.02 -0.04 10 6 0.01 0.00 0.01 0.01 0.10 0.04 0.00 0.00 0.00 11 6 -0.01 0.00 -0.01 0.00 -0.10 0.04 0.00 0.00 0.00 12 6 0.01 -0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 13 6 0.00 0.00 0.02 0.03 -0.11 0.04 0.00 0.00 0.00 14 6 0.00 0.00 -0.02 0.03 0.11 0.04 0.00 0.00 0.00 15 6 -0.01 -0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 16 1 0.02 -0.02 0.03 -0.04 0.46 -0.16 0.00 0.03 -0.02 17 1 -0.02 -0.02 -0.03 -0.04 -0.46 -0.16 0.00 -0.03 -0.02 18 1 0.02 -0.01 0.02 -0.19 -0.02 -0.24 0.01 0.00 0.05 19 1 0.03 0.03 0.01 0.11 -0.18 0.08 -0.02 0.04 -0.02 20 1 -0.03 0.03 -0.01 0.11 0.18 0.08 -0.02 -0.04 -0.02 21 1 -0.01 -0.01 -0.02 -0.19 0.02 -0.24 0.01 0.00 0.05 22 1 0.01 -0.03 0.05 0.08 0.24 0.07 0.01 0.02 0.01 23 1 -0.01 -0.02 -0.05 0.08 -0.24 0.07 0.01 -0.02 0.01 34 35 36 A A A Frequencies -- 1187.6565 1191.3241 1198.8785 Red. masses -- 1.1784 1.1627 1.9795 Frc consts -- 0.9793 0.9723 1.6763 IR Inten -- 65.0755 0.0077 235.9859 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.04 0.00 0.00 0.00 0.11 0.00 0.06 2 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.06 0.04 0.06 3 6 -0.03 0.01 -0.02 0.00 0.00 0.00 0.06 -0.04 0.06 4 1 -0.12 0.00 -0.02 0.00 -0.01 0.00 0.17 0.00 0.04 5 1 -0.03 -0.06 -0.07 0.03 0.00 -0.01 0.37 0.35 0.20 6 1 -0.03 0.06 -0.07 -0.03 0.00 0.01 0.37 -0.35 0.20 7 1 0.03 0.00 0.05 0.00 0.01 0.00 0.02 0.00 -0.05 8 8 0.04 0.00 0.03 0.00 0.00 0.00 -0.11 -0.03 -0.08 9 8 0.04 0.00 0.03 0.00 0.00 0.00 -0.11 0.03 -0.08 10 6 -0.01 0.02 -0.01 0.00 0.03 -0.02 0.00 0.00 -0.01 11 6 -0.01 -0.02 -0.01 0.00 0.03 0.02 0.00 0.00 -0.01 12 6 0.00 0.00 0.02 -0.02 -0.04 -0.06 -0.01 0.00 0.00 13 6 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 14 6 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.02 0.02 -0.04 0.06 -0.01 0.00 0.00 16 1 -0.06 0.37 -0.22 -0.06 0.36 -0.21 -0.03 0.21 -0.12 17 1 -0.06 -0.37 -0.22 0.06 0.36 0.21 -0.03 -0.21 -0.12 18 1 0.22 0.02 0.34 -0.24 -0.05 -0.49 0.13 0.01 0.19 19 1 -0.14 0.28 -0.14 0.02 -0.07 0.03 -0.05 0.12 -0.05 20 1 -0.14 -0.28 -0.14 -0.02 -0.07 -0.03 -0.05 -0.12 -0.05 21 1 0.22 -0.02 0.34 0.24 -0.05 0.49 0.13 -0.01 0.19 22 1 0.03 0.01 0.04 -0.04 -0.09 -0.02 -0.04 -0.10 -0.02 23 1 0.03 -0.01 0.04 0.04 -0.09 0.02 -0.04 0.10 -0.02 37 38 39 A A A Frequencies -- 1212.5287 1233.9273 1290.5929 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9328 0.9895 1.0718 IR Inten -- 0.3214 4.8057 3.6971 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.00 0.03 -0.01 0.00 0.00 -0.01 -0.01 -0.01 3 6 -0.02 0.00 -0.03 -0.01 0.00 0.00 0.01 -0.01 0.01 4 1 0.00 0.74 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 5 1 -0.03 -0.08 -0.02 0.11 0.06 0.01 0.03 0.06 0.04 6 1 0.03 -0.08 0.02 0.11 -0.06 0.01 -0.03 0.06 -0.04 7 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 8 8 0.01 0.01 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 9 8 -0.01 0.01 0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 12 6 0.00 0.00 0.00 -0.04 0.01 0.03 -0.02 0.00 0.01 13 6 0.00 0.00 0.00 0.02 0.00 -0.03 -0.04 0.01 0.03 14 6 0.00 0.00 0.00 0.02 0.00 -0.03 0.04 0.00 -0.03 15 6 0.00 0.00 0.00 -0.04 -0.01 0.03 0.02 0.00 -0.01 16 1 0.00 0.01 0.00 0.02 -0.17 0.09 -0.01 -0.02 0.01 17 1 0.00 0.01 0.00 0.02 0.17 0.09 0.01 -0.02 -0.01 18 1 0.00 0.00 0.00 0.00 0.02 -0.13 0.02 0.01 0.01 19 1 0.00 0.00 0.00 -0.15 0.22 -0.15 -0.09 0.42 -0.14 20 1 0.00 0.00 0.00 -0.15 -0.22 -0.15 0.09 0.42 0.14 21 1 0.00 0.00 0.00 0.00 -0.02 -0.13 -0.02 0.01 -0.01 22 1 0.00 0.00 0.00 0.25 0.43 0.28 -0.16 -0.48 -0.15 23 1 0.00 0.00 0.00 0.25 -0.43 0.28 0.16 -0.48 0.15 40 41 42 A A A Frequencies -- 1305.0130 1324.0119 1370.2883 Red. masses -- 1.2559 1.9312 1.3238 Frc consts -- 1.2602 1.9946 1.4646 IR Inten -- 0.5261 9.8610 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 3 6 0.06 -0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 4 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.36 0.46 0.22 0.14 0.07 0.02 0.01 0.00 0.00 6 1 -0.36 0.46 -0.22 0.14 -0.07 0.02 -0.01 0.00 0.00 7 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 8 8 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 11 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 12 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 13 6 0.00 0.00 -0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 14 6 0.00 0.00 0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 15 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 16 1 0.00 -0.01 0.01 -0.04 0.14 -0.12 -0.03 0.23 -0.13 17 1 0.00 -0.01 -0.01 -0.04 -0.14 -0.12 0.03 0.23 0.13 18 1 0.00 0.00 -0.01 0.06 -0.02 0.03 0.16 -0.01 0.28 19 1 0.00 -0.07 0.02 0.23 -0.42 0.23 0.18 -0.35 0.17 20 1 0.00 -0.07 -0.02 0.23 0.42 0.23 -0.18 -0.35 -0.17 21 1 0.00 0.00 0.01 0.06 0.02 0.03 -0.16 -0.01 -0.28 22 1 0.02 0.06 0.03 0.13 0.27 0.14 -0.13 -0.29 -0.13 23 1 -0.02 0.07 -0.03 0.13 -0.27 0.13 0.13 -0.29 0.13 43 44 45 A A A Frequencies -- 1405.1353 1459.6590 1461.2890 Red. masses -- 1.5824 1.3464 2.8434 Frc consts -- 1.8407 1.6902 3.5774 IR Inten -- 2.7883 5.4446 58.7648 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 0.03 2 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 0.07 0.23 0.01 3 6 0.00 0.00 0.00 0.04 -0.03 0.04 0.07 -0.23 0.01 4 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.01 0.03 5 1 0.00 0.00 0.00 0.11 0.15 0.05 -0.41 -0.16 -0.17 6 1 0.00 0.00 0.00 -0.10 0.15 -0.05 -0.41 0.16 -0.18 7 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.01 -0.07 8 8 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.02 0.03 -0.01 9 8 0.00 0.00 0.00 0.04 0.02 0.02 -0.02 -0.03 -0.01 10 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 0.05 11 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 0.09 0.05 12 6 0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 -0.05 13 6 -0.06 0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 14 6 0.06 0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 15 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 0.06 -0.05 16 1 0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 0.12 -0.08 17 1 -0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 -0.11 -0.08 18 1 -0.15 -0.05 -0.32 0.01 0.00 0.01 0.18 -0.04 0.10 19 1 0.11 -0.23 0.08 -0.01 0.00 0.00 0.02 -0.20 0.10 20 1 -0.11 -0.23 -0.08 0.01 0.00 0.00 0.02 0.20 0.10 21 1 0.15 -0.05 0.32 -0.01 0.00 -0.01 0.18 0.04 0.10 22 1 -0.06 -0.18 -0.09 0.01 0.01 0.01 0.12 0.24 0.05 23 1 0.06 -0.18 0.09 -0.01 0.01 -0.01 0.12 -0.24 0.05 46 47 48 A A A Frequencies -- 1483.5629 1518.1606 1539.0106 Red. masses -- 1.8470 1.0984 1.2155 Frc consts -- 2.3952 1.4916 1.6962 IR Inten -- 9.7130 0.8049 9.8869 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 2 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 3 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 4 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 5 1 -0.04 -0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 -0.05 6 1 -0.04 0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 -0.05 7 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.03 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 -0.02 -0.12 -0.04 -0.01 0.01 -0.02 0.00 0.04 -0.02 11 6 -0.02 0.12 -0.04 0.01 0.01 0.02 0.00 -0.04 -0.02 12 6 0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 0.01 0.02 13 6 -0.01 -0.03 -0.01 0.03 0.04 0.03 -0.04 -0.04 -0.04 14 6 -0.01 0.03 -0.01 -0.03 0.04 -0.03 -0.04 0.04 -0.04 15 6 0.06 0.00 0.13 0.00 -0.01 0.01 0.01 -0.01 0.02 16 1 -0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 -0.03 0.02 17 1 -0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 0.03 0.02 18 1 -0.22 -0.01 -0.48 0.01 -0.01 0.02 -0.02 0.01 -0.01 19 1 -0.11 0.10 -0.09 -0.45 -0.21 0.01 0.44 0.23 -0.02 20 1 -0.11 -0.10 -0.09 0.45 -0.21 -0.01 0.44 -0.23 -0.02 21 1 -0.22 0.01 -0.48 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 22 1 -0.06 -0.07 -0.08 0.01 -0.24 0.43 0.00 -0.25 0.42 23 1 -0.06 0.07 -0.08 -0.01 -0.24 -0.43 0.00 0.25 0.42 49 50 51 A A A Frequencies -- 1568.9899 1573.5008 1613.1521 Red. masses -- 2.7042 1.2326 3.8026 Frc consts -- 3.9221 1.7981 5.8302 IR Inten -- 18.6372 1.2285 1.7834 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.03 -0.08 0.00 -0.03 0.00 0.00 0.00 2 6 0.00 0.13 0.01 0.01 0.05 0.01 0.01 0.00 0.00 3 6 0.00 -0.13 0.01 0.01 -0.05 0.01 -0.01 0.00 0.00 4 1 -0.38 0.00 0.12 0.67 0.00 -0.19 0.00 0.00 0.00 5 1 -0.08 -0.05 -0.13 -0.04 -0.02 -0.04 -0.02 0.01 0.02 6 1 -0.08 0.05 -0.13 -0.04 0.02 -0.04 0.02 0.01 -0.02 7 1 -0.23 0.00 -0.35 0.38 0.00 0.57 0.00 0.00 0.00 8 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 0.19 -0.09 0.00 0.05 -0.02 0.07 -0.12 0.21 11 6 -0.02 -0.19 -0.09 0.00 -0.05 -0.02 -0.07 -0.12 -0.22 12 6 0.03 0.08 0.09 0.01 0.02 0.02 0.08 0.09 0.21 13 6 0.02 -0.02 0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.03 14 6 0.02 0.02 0.01 0.00 0.01 0.00 0.02 -0.01 0.03 15 6 0.03 -0.08 0.09 0.01 -0.02 0.02 -0.08 0.09 -0.21 16 1 0.01 -0.17 0.13 0.00 -0.04 0.03 0.00 0.44 -0.09 17 1 0.01 0.17 0.13 0.00 0.04 0.03 0.00 0.44 0.09 18 1 -0.03 0.08 0.00 -0.01 0.02 0.00 -0.15 0.10 -0.24 19 1 -0.31 -0.01 -0.06 -0.07 0.00 -0.02 -0.21 0.00 -0.07 20 1 -0.31 0.01 -0.06 -0.07 0.00 -0.02 0.21 0.00 0.07 21 1 -0.03 -0.08 0.00 -0.01 -0.02 0.00 0.15 0.10 0.24 22 1 -0.06 0.04 -0.26 -0.01 0.00 -0.06 0.03 -0.05 0.13 23 1 -0.06 -0.04 -0.26 -0.01 0.00 -0.06 -0.03 -0.05 -0.13 52 53 54 A A A Frequencies -- 2966.7335 3016.5027 3032.3292 Red. masses -- 1.0723 1.0614 1.0604 Frc consts -- 5.5609 5.6902 5.7450 IR Inten -- 203.7121 36.2213 76.4982 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.79 0.00 -0.58 0.00 0.00 0.00 0.01 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.04 0.03 0.02 0.03 0.03 0.02 14 6 0.00 0.00 0.00 -0.04 0.03 -0.02 0.03 -0.03 0.02 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 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 19 1 0.00 0.00 0.01 0.09 -0.13 -0.36 0.10 -0.15 -0.42 20 1 0.00 0.00 0.01 -0.09 -0.13 0.36 0.10 0.15 -0.42 21 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 22 1 0.01 0.00 0.00 0.53 -0.18 -0.15 -0.49 0.16 0.14 23 1 0.01 0.00 0.00 -0.53 -0.18 0.15 -0.49 -0.16 0.14 55 56 57 A A A Frequencies -- 3033.4161 3058.2838 3111.4056 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2501 IR Inten -- 3.7129 54.7736 40.9914 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.09 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.96 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.04 0.01 0.05 -0.04 0.00 0.05 0.00 0.00 0.00 14 6 0.04 0.01 -0.05 -0.04 0.00 0.05 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 0.00 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 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.11 -0.21 -0.54 0.10 -0.19 -0.49 0.00 0.00 0.00 20 1 -0.11 -0.21 0.54 0.10 0.19 -0.49 0.00 0.00 0.00 21 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 -0.36 0.13 0.08 0.42 -0.15 -0.10 0.00 0.00 0.00 23 1 0.36 0.13 -0.09 0.42 0.15 -0.10 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3564 3163.3361 3182.7958 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 17.9849 2.4093 29.7056 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.02 -0.02 -0.04 11 6 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.02 -0.02 0.04 12 6 -0.01 0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 0.05 0.00 0.01 0.06 0.00 0.00 -0.03 0.00 16 1 0.13 0.16 0.24 0.08 0.10 0.16 0.26 0.31 0.49 17 1 -0.13 0.16 -0.24 0.08 -0.11 0.16 -0.26 0.31 -0.49 18 1 0.08 -0.62 -0.03 -0.09 0.67 0.03 -0.04 0.31 0.02 19 1 0.00 -0.01 -0.02 0.00 0.01 0.03 0.00 0.00 0.01 20 1 0.00 -0.01 0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 21 1 -0.09 -0.62 0.03 -0.09 -0.66 0.03 0.04 0.31 -0.02 22 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 23 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6261 3240.2655 3259.6486 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6113 6.7381 6.9029 IR Inten -- 25.2848 0.3582 8.2231 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 3 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 4 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 0.21 -0.44 0.52 0.20 -0.44 0.51 6 1 0.00 0.00 0.00 -0.21 -0.43 -0.51 0.21 0.44 0.51 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.27 -0.34 0.51 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 22 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.910391806.589471946.07821 X 0.99964 0.00000 0.02684 Y 0.00000 1.00000 -0.00003 Z -0.02684 0.00003 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04794 0.04451 Rotational constants (GHZ): 1.95337 0.99898 0.92737 1 imaginary frequencies ignored. Zero-point vibrational energy 507883.9 (Joules/Mol) 121.38718 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.75 159.62 189.70 233.97 240.98 (Kelvin) 334.60 380.64 562.74 758.97 790.30 838.19 859.49 1008.57 1071.36 1123.97 1176.30 1177.44 1205.11 1222.09 1247.19 1332.11 1383.31 1383.71 1398.66 1450.48 1463.06 1474.67 1513.38 1542.88 1554.20 1599.01 1674.67 1708.77 1714.05 1724.92 1744.56 1775.34 1856.87 1877.62 1904.96 1971.54 2021.67 2100.12 2102.47 2134.51 2184.29 2214.29 2257.42 2263.91 2320.96 4268.46 4340.07 4362.84 4364.40 4400.18 4476.61 4547.04 4551.33 4579.33 4602.10 4662.01 4689.90 Zero-point correction= 0.193443 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203875 Thermal correction to Gibbs Free Energy= 0.158434 Sum of electronic and zero-point Energies= -500.297144 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332152 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.639 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 25.107 Vibration 1 0.597 1.971 4.274 Vibration 2 0.607 1.940 3.252 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.463 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.632 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133489D-72 -72.874556 -167.799866 Total V=0 0.126694D+17 16.102756 37.077965 Vib (Bot) 0.280669D-86 -86.551806 -199.292899 Vib (Bot) 1 0.313357D+01 0.496040 1.142173 Vib (Bot) 2 0.184579D+01 0.266182 0.612907 Vib (Bot) 3 0.154550D+01 0.189070 0.435349 Vib (Bot) 4 0.124219D+01 0.094189 0.216879 Vib (Bot) 5 0.120419D+01 0.080695 0.185806 Vib (Bot) 6 0.845962D+00 -0.072649 -0.167281 Vib (Bot) 7 0.732524D+00 -0.135178 -0.311259 Vib (Bot) 8 0.458645D+00 -0.338523 -0.779478 Vib (Bot) 9 0.303879D+00 -0.517299 -1.191125 Vib (Bot) 10 0.285900D+00 -0.543786 -1.252114 Vib (Bot) 11 0.260894D+00 -0.583536 -1.343640 Vib (Bot) 12 0.250634D+00 -0.600961 -1.383763 Vib (V=0) 0.266382D+03 2.425505 5.584932 Vib (V=0) 1 0.367321D+01 0.565046 1.301066 Vib (V=0) 2 0.241231D+01 0.382433 0.880585 Vib (V=0) 3 0.212437D+01 0.327230 0.753475 Vib (V=0) 4 0.183905D+01 0.264593 0.609247 Vib (V=0) 5 0.180387D+01 0.256205 0.589933 Vib (V=0) 6 0.148268D+01 0.171046 0.393848 Vib (V=0) 7 0.138690D+01 0.142045 0.327071 Vib (V=0) 8 0.117850D+01 0.071328 0.164238 Vib (V=0) 9 0.108510D+01 0.035470 0.081673 Vib (V=0) 10 0.107597D+01 0.031799 0.073220 Vib (V=0) 11 0.106397D+01 0.026931 0.062010 Vib (V=0) 12 0.105930D+01 0.025019 0.057609 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645166D+06 5.809671 13.377262 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001323 0.000057905 -0.000001274 2 6 0.000016588 0.000013285 -0.000009991 3 6 0.000001958 0.000001820 0.000001552 4 1 -0.000002558 -0.000006242 0.000003223 5 1 -0.000003641 0.000000473 0.000001385 6 1 0.000005195 0.000004111 -0.000003997 7 1 -0.000001349 0.000013148 0.000000787 8 8 -0.000033333 -0.000042605 0.000014213 9 8 0.000008844 -0.000041867 -0.000001302 10 6 0.000002132 0.000001723 -0.000000760 11 6 -0.000000282 -0.000002894 0.000001149 12 6 0.000003890 -0.000002366 0.000002694 13 6 0.000002396 0.000000024 -0.000001425 14 6 0.000002994 0.000001161 -0.000002619 15 6 -0.000006260 0.000003091 0.000002635 16 1 0.000001168 -0.000000601 -0.000001201 17 1 0.000002018 0.000000618 -0.000001668 18 1 -0.000003881 -0.000000675 0.000000756 19 1 0.000001541 0.000000584 -0.000001067 20 1 0.000001273 -0.000000727 -0.000000931 21 1 -0.000001358 0.000000442 0.000001494 22 1 0.000000195 0.000000968 -0.000002002 23 1 0.000001147 -0.000001375 -0.000001652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057905 RMS 0.000011647 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038839 RMS 0.000005530 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03048 0.00063 0.00207 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03513 0.04053 0.04216 0.04449 0.04632 Eigenvalues --- 0.04969 0.05211 0.05369 0.05406 0.07162 Eigenvalues --- 0.07386 0.08132 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11631 0.11816 Eigenvalues --- 0.11895 0.13269 0.14273 0.18200 0.19475 Eigenvalues --- 0.24539 0.25586 0.26776 0.27962 0.28373 Eigenvalues --- 0.31354 0.31973 0.32373 0.32977 0.33211 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37101 0.40585 Eigenvalues --- 0.42544 0.43452 0.44316 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D17 1 0.56960 0.56932 0.17307 -0.17305 -0.15256 D29 D45 D51 D75 D59 1 0.15247 -0.12042 0.12036 0.11464 -0.11460 Angle between quadratic step and forces= 74.04 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016912 RMS(Int)= 0.00000003 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 2.06655 0.00000 0.00000 -0.00001 -0.00001 2.06655 R2 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R3 2.68426 0.00004 0.00000 0.00014 0.00014 2.68440 R4 2.68455 -0.00004 0.00000 -0.00015 -0.00015 2.68440 R5 2.61422 0.00000 0.00000 0.00003 0.00003 2.61425 R6 2.04356 0.00000 0.00000 -0.00001 -0.00001 2.04356 R7 2.63219 -0.00002 0.00000 -0.00006 -0.00006 2.63212 R8 4.34778 0.00000 0.00000 0.00054 0.00054 4.34832 R9 2.04354 0.00000 0.00000 0.00002 0.00002 2.04356 R10 2.63206 0.00000 0.00000 0.00006 0.00006 2.63212 R11 4.34912 0.00000 0.00000 -0.00080 -0.00080 4.34832 R12 2.66723 0.00000 0.00000 -0.00001 -0.00001 2.66722 R13 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61306 R14 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R15 2.61303 0.00000 0.00000 0.00003 0.00003 2.61306 R16 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05428 R17 2.86222 0.00000 0.00000 0.00001 0.00001 2.86224 R18 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R19 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R20 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.86225 0.00000 0.00000 -0.00002 -0.00002 2.86224 R23 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R24 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R25 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 A1 1.93000 0.00000 0.00000 0.00005 0.00005 1.93005 A2 1.91230 -0.00001 0.00000 -0.00010 -0.00010 1.91220 A3 1.91213 0.00000 0.00000 0.00007 0.00007 1.91220 A4 1.91789 0.00001 0.00000 0.00006 0.00006 1.91795 A5 1.91801 -0.00001 0.00000 -0.00006 -0.00006 1.91795 A6 1.87263 0.00000 0.00000 -0.00002 -0.00002 1.87260 A7 2.22078 0.00000 0.00000 0.00010 0.00010 2.22089 A8 1.90156 0.00000 0.00000 -0.00001 -0.00001 1.90156 A9 1.86855 0.00000 0.00000 -0.00016 -0.00016 1.86838 A10 2.03255 0.00000 0.00000 0.00009 0.00009 2.03264 A11 1.54609 0.00000 0.00000 -0.00004 -0.00004 1.54605 A12 1.78498 -0.00001 0.00000 -0.00015 -0.00015 1.78483 A13 2.22105 0.00000 0.00000 -0.00016 -0.00016 2.22089 A14 1.90158 0.00000 0.00000 -0.00003 -0.00003 1.90156 A15 1.86821 0.00000 0.00000 0.00018 0.00018 1.86838 A16 2.03261 0.00000 0.00000 0.00003 0.00003 2.03264 A17 1.54572 0.00000 0.00000 0.00033 0.00033 1.54605 A18 1.78508 -0.00001 0.00000 -0.00025 -0.00025 1.78483 A19 1.84733 -0.00002 0.00000 -0.00011 -0.00011 1.84721 A20 1.84722 0.00001 0.00000 0.00000 0.00000 1.84721 A21 2.06889 0.00000 0.00000 0.00004 0.00004 2.06893 A22 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A23 2.09670 0.00000 0.00000 -0.00002 -0.00002 2.09668 A24 2.06897 0.00000 0.00000 -0.00004 -0.00004 2.06893 A25 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A26 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A27 1.69845 0.00000 0.00000 0.00004 0.00004 1.69849 A28 1.64377 0.00000 0.00000 0.00017 0.00017 1.64394 A29 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A30 2.10610 0.00000 0.00000 -0.00003 -0.00003 2.10607 A31 2.07697 0.00000 0.00000 -0.00002 -0.00002 2.07695 A32 2.02372 0.00000 0.00000 -0.00004 -0.00004 2.02368 A33 1.96917 0.00000 0.00000 0.00001 0.00001 1.96917 A34 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A35 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A36 1.93668 0.00000 0.00000 -0.00002 -0.00002 1.93667 A37 1.90560 0.00000 0.00000 0.00002 0.00002 1.90562 A38 1.83823 0.00000 0.00000 0.00001 0.00001 1.83825 A39 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A40 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A41 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A42 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A43 1.88595 0.00000 0.00000 0.00003 0.00003 1.88597 A44 1.83826 0.00000 0.00000 -0.00002 -0.00002 1.83825 A45 1.69871 0.00000 0.00000 -0.00021 -0.00021 1.69849 A46 1.64403 0.00000 0.00000 -0.00009 -0.00009 1.64394 A47 1.73615 0.00000 0.00000 0.00011 0.00011 1.73626 A48 2.10600 0.00000 0.00000 0.00007 0.00007 2.10607 A49 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A50 2.02367 0.00000 0.00000 0.00001 0.00001 2.02368 D1 2.37557 0.00000 0.00000 0.00047 0.00047 2.37604 D2 -1.78375 0.00001 0.00000 0.00051 0.00051 -1.78324 D3 0.30099 0.00000 0.00000 0.00045 0.00045 0.30144 D4 -2.37561 0.00000 0.00000 -0.00043 -0.00043 -2.37604 D5 1.78373 0.00001 0.00000 -0.00049 -0.00049 1.78324 D6 -0.30093 0.00000 0.00000 -0.00051 -0.00051 -0.30144 D7 -0.00061 0.00000 0.00000 0.00061 0.00061 0.00000 D8 2.59209 0.00001 0.00000 0.00031 0.00031 2.59240 D9 -1.77294 0.00000 0.00000 0.00010 0.00010 -1.77285 D10 -2.59261 0.00000 0.00000 0.00022 0.00022 -2.59239 D11 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D12 1.91824 -0.00001 0.00000 -0.00029 -0.00029 1.91794 D13 1.77238 0.00001 0.00000 0.00047 0.00047 1.77285 D14 -1.91811 0.00001 0.00000 0.00017 0.00017 -1.91794 D15 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D16 0.18680 0.00000 0.00000 0.00037 0.00037 0.18717 D17 -2.47176 0.00000 0.00000 0.00002 0.00002 -2.47174 D18 2.16054 0.00000 0.00000 0.00012 0.00012 2.16065 D19 0.99645 0.00000 0.00000 0.00006 0.00006 0.99651 D20 -1.12709 0.00000 0.00000 0.00003 0.00003 -1.12706 D21 3.11063 0.00000 0.00000 0.00002 0.00002 3.11065 D22 -3.03999 0.00000 0.00000 0.00012 0.00012 -3.03987 D23 1.11965 0.00000 0.00000 0.00010 0.00009 1.11975 D24 -0.92580 0.00000 0.00000 0.00008 0.00008 -0.92572 D25 -1.00164 0.00000 0.00000 0.00019 0.00019 -1.00145 D26 -3.12519 0.00000 0.00000 0.00017 0.00017 -3.12502 D27 1.11254 0.00000 0.00000 0.00015 0.00015 1.11270 D28 -0.18695 0.00000 0.00000 -0.00022 -0.00022 -0.18717 D29 2.47229 0.00000 0.00000 -0.00055 -0.00055 2.47174 D30 -2.16036 0.00000 0.00000 -0.00029 -0.00029 -2.16066 D31 -0.99650 0.00000 0.00000 -0.00002 -0.00002 -0.99651 D32 1.12706 0.00000 0.00000 0.00000 0.00000 1.12706 D33 -3.11066 0.00000 0.00000 0.00000 0.00000 -3.11066 D34 3.03987 0.00000 0.00000 0.00000 0.00000 3.03986 D35 -1.11976 0.00000 0.00000 0.00001 0.00001 -1.11975 D36 0.92571 0.00000 0.00000 0.00001 0.00001 0.92572 D37 1.00153 0.00000 0.00000 -0.00009 -0.00009 1.00145 D38 3.12509 0.00000 0.00000 -0.00007 -0.00007 3.12501 D39 -1.11263 0.00000 0.00000 -0.00007 -0.00007 -1.11270 D40 -0.00011 0.00000 0.00000 0.00012 0.00012 0.00000 D41 2.89301 0.00000 0.00000 -0.00002 -0.00002 2.89299 D42 -2.89307 0.00000 0.00000 0.00009 0.00009 -2.89298 D43 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D44 -1.15235 0.00000 0.00000 0.00001 0.00001 -1.15234 D45 0.58117 0.00000 0.00000 -0.00021 -0.00021 0.58096 D46 -2.98725 0.00000 0.00000 0.00001 0.00001 -2.98724 D47 1.73966 0.00000 0.00000 0.00004 0.00004 1.73970 D48 -2.81000 0.00000 0.00000 -0.00018 -0.00018 -2.81018 D49 -0.09524 0.00000 0.00000 0.00004 0.00004 -0.09520 D50 1.15224 0.00000 0.00000 0.00011 0.00011 1.15234 D51 -0.58086 0.00000 0.00000 -0.00011 -0.00011 -0.58096 D52 2.98711 0.00000 0.00000 0.00013 0.00013 2.98724 D53 -1.73995 0.00000 0.00000 0.00025 0.00025 -1.73970 D54 2.81015 0.00000 0.00000 0.00003 0.00003 2.81018 D55 0.09493 0.00000 0.00000 0.00027 0.00027 0.09520 D56 -1.21349 0.00000 0.00000 0.00007 0.00007 -1.21343 D57 0.96149 0.00000 0.00000 0.00004 0.00004 0.96152 D58 2.96115 0.00000 0.00000 0.00004 0.00004 2.96119 D59 0.55026 0.00000 0.00000 0.00021 0.00021 0.55047 D60 2.72524 0.00000 0.00000 0.00018 0.00018 2.72542 D61 -1.55827 0.00000 0.00000 0.00018 0.00018 -1.55809 D62 -3.00533 0.00000 0.00000 -0.00001 -0.00001 -3.00534 D63 -0.83035 0.00000 0.00000 -0.00004 -0.00004 -0.83039 D64 1.16932 0.00000 0.00000 -0.00004 -0.00004 1.16928 D65 0.00029 0.00000 0.00000 -0.00028 -0.00028 0.00000 D66 2.16763 0.00000 0.00000 -0.00031 -0.00031 2.16732 D67 -2.09699 0.00000 0.00000 -0.00032 -0.00032 -2.09731 D68 -2.16706 0.00000 0.00000 -0.00026 -0.00026 -2.16731 D69 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00001 D70 2.01885 0.00000 0.00000 -0.00029 -0.00029 2.01856 D71 2.09760 0.00000 0.00000 -0.00028 -0.00028 2.09732 D72 -2.01825 0.00000 0.00000 -0.00030 -0.00030 -2.01854 D73 0.00032 0.00000 0.00000 -0.00031 -0.00031 0.00001 D74 1.21340 0.00000 0.00000 0.00001 0.00001 1.21342 D75 -0.55079 0.00000 0.00000 0.00031 0.00031 -0.55048 D76 3.00524 0.00000 0.00000 0.00010 0.00010 3.00534 D77 -0.96156 0.00000 0.00000 0.00003 0.00003 -0.96153 D78 -2.72575 0.00000 0.00000 0.00032 0.00032 -2.72543 D79 0.83027 0.00000 0.00000 0.00011 0.00011 0.83039 D80 -2.96124 0.00000 0.00000 0.00004 0.00004 -2.96120 D81 1.55775 0.00000 0.00000 0.00034 0.00034 1.55808 D82 -1.16941 0.00000 0.00000 0.00013 0.00013 -1.16928 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000726 0.001800 YES RMS Displacement 0.000169 0.001200 YES Predicted change in Energy=-2.319535D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0936 -DE/DX = 0.0 ! ! R2 R(1,7) 1.1045 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4204 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4206 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3834 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0814 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,15) 2.3007 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0814 -DE/DX = 0.0 ! ! R10 R(3,8) 1.3928 -DE/DX = 0.0 ! ! R11 R(3,12) 2.3015 -DE/DX = 0.0 ! ! R12 R(10,11) 1.4114 -DE/DX = 0.0 ! ! R13 R(10,15) 1.3828 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0871 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3828 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0871 -DE/DX = 0.0 ! ! R17 R(12,13) 1.5146 -DE/DX = 0.0 ! ! R18 R(12,18) 1.0889 -DE/DX = 0.0 ! ! R19 R(13,14) 1.5577 -DE/DX = 0.0 ! ! R20 R(13,19) 1.0983 -DE/DX = 0.0 ! ! R21 R(13,23) 1.0987 -DE/DX = 0.0 ! ! R22 R(14,15) 1.5146 -DE/DX = 0.0 ! ! R23 R(14,20) 1.0983 -DE/DX = 0.0 ! ! R24 R(14,22) 1.0987 -DE/DX = 0.0 ! ! R25 R(15,21) 1.0889 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.5809 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.5666 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.5571 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.8868 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.894 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.2936 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.2416 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.9515 -DE/DX = 0.0 ! ! A9 A(3,2,15) 107.0598 -DE/DX = 0.0 ! ! A10 A(5,2,9) 116.4565 -DE/DX = 0.0 ! ! A11 A(5,2,15) 88.5842 -DE/DX = 0.0 ! ! A12 A(9,2,15) 102.2719 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.2567 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9527 -DE/DX = 0.0 ! ! A15 A(2,3,12) 107.0403 -DE/DX = 0.0 ! ! A16 A(6,3,8) 116.4602 -DE/DX = 0.0 ! ! A17 A(6,3,12) 88.5633 -DE/DX = 0.0 ! ! A18 A(8,3,12) 102.2776 -DE/DX = 0.0 ! ! A19 A(1,8,3) 105.844 -DE/DX = 0.0 ! ! A20 A(1,9,2) 105.8377 -DE/DX = 0.0 ! ! A21 A(11,10,15) 118.5389 -DE/DX = 0.0 ! ! A22 A(11,10,16) 119.7627 -DE/DX = 0.0 ! ! A23 A(15,10,16) 120.1322 -DE/DX = 0.0 ! ! A24 A(10,11,12) 118.5433 -DE/DX = 0.0 ! ! A25 A(10,11,17) 119.7621 -DE/DX = 0.0 ! ! A26 A(12,11,17) 120.1306 -DE/DX = 0.0 ! ! A27 A(3,12,11) 97.3143 -DE/DX = 0.0 ! ! A28 A(3,12,13) 94.181 -DE/DX = 0.0 ! ! A29 A(3,12,18) 99.4804 -DE/DX = 0.0 ! ! A30 A(11,12,13) 120.6704 -DE/DX = 0.0 ! ! A31 A(11,12,18) 119.0018 -DE/DX = 0.0 ! ! A32 A(13,12,18) 115.9507 -DE/DX = 0.0 ! ! A33 A(12,13,14) 112.825 -DE/DX = 0.0 ! ! A34 A(12,13,19) 110.1656 -DE/DX = 0.0 ! ! A35 A(12,13,23) 108.0586 -DE/DX = 0.0 ! ! A36 A(14,13,19) 110.9639 -DE/DX = 0.0 ! ! A37 A(14,13,23) 109.1829 -DE/DX = 0.0 ! ! A38 A(19,13,23) 105.3229 -DE/DX = 0.0 ! ! A39 A(13,14,15) 112.8255 -DE/DX = 0.0 ! ! A40 A(13,14,20) 110.963 -DE/DX = 0.0 ! ! A41 A(13,14,22) 109.1836 -DE/DX = 0.0 ! ! A42 A(15,14,20) 110.1656 -DE/DX = 0.0 ! ! A43 A(15,14,22) 108.0567 -DE/DX = 0.0 ! ! A44 A(20,14,22) 105.3247 -DE/DX = 0.0 ! ! A45 A(2,15,10) 97.3287 -DE/DX = 0.0 ! ! A46 A(2,15,14) 94.1957 -DE/DX = 0.0 ! ! A47 A(2,15,21) 99.474 -DE/DX = 0.0 ! ! A48 A(10,15,14) 120.6647 -DE/DX = 0.0 ! ! A49 A(10,15,21) 119.0009 -DE/DX = 0.0 ! ! A50 A(14,15,21) 115.9477 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 136.1101 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -102.2013 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) 17.2455 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -136.1127 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 102.2003 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) -17.2419 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.0348 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 148.5157 -DE/DX = 0.0 ! ! D9 D(5,2,3,12) -101.5822 -DE/DX = 0.0 ! ! D10 D(9,2,3,6) -148.5458 -DE/DX = 0.0 ! ! D11 D(9,2,3,8) 0.0046 -DE/DX = 0.0 ! ! D12 D(9,2,3,12) 109.9068 -DE/DX = 0.0 ! ! D13 D(15,2,3,6) 101.5499 -DE/DX = 0.0 ! ! D14 D(15,2,3,8) -109.8997 -DE/DX = 0.0 ! ! D15 D(15,2,3,12) 0.0025 -DE/DX = 0.0 ! ! D16 D(3,2,9,1) 10.7026 -DE/DX = 0.0 ! ! D17 D(5,2,9,1) -141.6216 -DE/DX = 0.0 ! ! D18 D(15,2,9,1) 123.7897 -DE/DX = 0.0 ! ! D19 D(3,2,15,10) 57.0925 -DE/DX = 0.0 ! ! D20 D(3,2,15,14) -64.5778 -DE/DX = 0.0 ! ! D21 D(3,2,15,21) 178.2262 -DE/DX = 0.0 ! ! D22 D(5,2,15,10) -174.1784 -DE/DX = 0.0 ! ! D23 D(5,2,15,14) 64.1514 -DE/DX = 0.0 ! ! D24 D(5,2,15,21) -53.0446 -DE/DX = 0.0 ! ! D25 D(9,2,15,10) -57.3897 -DE/DX = 0.0 ! ! D26 D(9,2,15,14) -179.06 -DE/DX = 0.0 ! ! D27 D(9,2,15,21) 63.744 -DE/DX = 0.0 ! ! D28 D(2,3,8,1) -10.7115 -DE/DX = 0.0 ! ! D29 D(6,3,8,1) 141.6516 -DE/DX = 0.0 ! ! D30 D(12,3,8,1) -123.7797 -DE/DX = 0.0 ! ! D31 D(2,3,12,11) -57.095 -DE/DX = 0.0 ! ! D32 D(2,3,12,13) 64.5758 -DE/DX = 0.0 ! ! D33 D(2,3,12,18) -178.2274 -DE/DX = 0.0 ! ! D34 D(6,3,12,11) 174.1716 -DE/DX = 0.0 ! ! D35 D(6,3,12,13) -64.1575 -DE/DX = 0.0 ! ! D36 D(6,3,12,18) 53.0392 -DE/DX = 0.0 ! ! D37 D(8,3,12,11) 57.3836 -DE/DX = 0.0 ! ! D38 D(8,3,12,13) 179.0544 -DE/DX = 0.0 ! ! D39 D(8,3,12,18) -63.7488 -DE/DX = 0.0 ! ! D40 D(15,10,11,12) -0.0065 -DE/DX = 0.0 ! ! D41 D(15,10,11,17) 165.7571 -DE/DX = 0.0 ! ! D42 D(16,10,11,12) -165.7608 -DE/DX = 0.0 ! ! D43 D(16,10,11,17) 0.0029 -DE/DX = 0.0 ! ! D44 D(11,10,15,2) -66.025 -DE/DX = 0.0 ! ! D45 D(11,10,15,14) 33.2988 -DE/DX = 0.0 ! ! D46 D(11,10,15,21) -171.1568 -DE/DX = 0.0 ! ! D47 D(16,10,15,2) 99.675 -DE/DX = 0.0 ! ! D48 D(16,10,15,14) -161.0011 -DE/DX = 0.0 ! ! D49 D(16,10,15,21) -5.4568 -DE/DX = 0.0 ! ! D50 D(10,11,12,3) 66.0182 -DE/DX = 0.0 ! ! D51 D(10,11,12,13) -33.2805 -DE/DX = 0.0 ! ! D52 D(10,11,12,18) 171.149 -DE/DX = 0.0 ! ! D53 D(17,11,12,3) -99.6915 -DE/DX = 0.0 ! ! D54 D(17,11,12,13) 161.0097 -DE/DX = 0.0 ! ! D55 D(17,11,12,18) 5.4393 -DE/DX = 0.0 ! ! D56 D(3,12,13,14) -69.528 -DE/DX = 0.0 ! ! D57 D(3,12,13,19) 55.0892 -DE/DX = 0.0 ! ! D58 D(3,12,13,23) 169.6616 -DE/DX = 0.0 ! ! D59 D(11,12,13,14) 31.5279 -DE/DX = 0.0 ! ! D60 D(11,12,13,19) 156.145 -DE/DX = 0.0 ! ! D61 D(11,12,13,23) -89.2826 -DE/DX = 0.0 ! ! D62 D(18,12,13,14) -172.1926 -DE/DX = 0.0 ! ! D63 D(18,12,13,19) -47.5755 -DE/DX = 0.0 ! ! D64 D(18,12,13,23) 66.9969 -DE/DX = 0.0 ! ! D65 D(12,13,14,15) 0.0166 -DE/DX = 0.0 ! ! D66 D(12,13,14,20) 124.1959 -DE/DX = 0.0 ! ! D67 D(12,13,14,22) -120.1488 -DE/DX = 0.0 ! ! D68 D(19,13,14,15) -124.1631 -DE/DX = 0.0 ! ! D69 D(19,13,14,20) 0.0162 -DE/DX = 0.0 ! ! D70 D(19,13,14,22) 115.6715 -DE/DX = 0.0 ! ! D71 D(23,13,14,15) 120.1836 -DE/DX = 0.0 ! ! D72 D(23,13,14,20) -115.637 -DE/DX = 0.0 ! ! D73 D(23,13,14,22) 0.0182 -DE/DX = 0.0 ! ! D74 D(13,14,15,2) 69.523 -DE/DX = 0.0 ! ! D75 D(13,14,15,10) -31.5578 -DE/DX = 0.0 ! ! D76 D(13,14,15,21) 172.1875 -DE/DX = 0.0 ! ! D77 D(20,14,15,2) -55.0933 -DE/DX = 0.0 ! ! D78 D(20,14,15,10) -156.1741 -DE/DX = 0.0 ! ! D79 D(20,14,15,21) 47.5712 -DE/DX = 0.0 ! ! D80 D(22,14,15,2) -169.6667 -DE/DX = 0.0 ! ! D81 D(22,14,15,10) 89.2525 -DE/DX = 0.0 ! ! D82 D(22,14,15,21) -67.0022 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-141|Freq|RB3LYP|6-31G(d)|C9H12O2|SJP115|11- Mar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,2.5788893488,-0.0002583628,0.17 34665598|C,0.716561986,0.6919774515,-0.8709773257|C,0.7166228491,-0.69 14056559,-0.8716277546|H,2.8770128797,-0.0006538662,1.2256193192|H,0.3 885843382,1.3467796188,-1.6666565075|H,0.3882893749,-1.3457077876,-1.6 675533037|H,3.4679069263,-0.0000769537,-0.4819921508|O,1.780697902,-1. 1440953845,-0.0952383417|O,1.7807185902,1.1440260151,-0.0942063132|C,- 0.7850530726,0.7051781676,1.5294699367|C,-0.7853477314,-0.7062589312,1 .5289731462|C,-1.1081376274,-1.3664922413,0.3576849035|C,-2.1157143544 ,-0.7783908244,-0.6082401122|C,-2.115486299,0.7792712184,-0.6075886379 |C,-1.1074518458,1.3662880697,0.3585425651|H,-0.3181974295,1.244426173 7,2.3498321482|H,-0.3187550166,-1.2462708215,2.3489866298|H,-0.9708430 949,-2.4454305425,0.3047563073|H,-1.9444471921,-1.1709494675,-1.619614 0445|H,-1.9443897312,1.172609133,-1.618686941|H,-0.9698377926,2.445223 4363,0.3063690772|H,-3.1126671419,1.1403327474,-0.3204413447|H,-3.1130 998658,-1.1393891924,-0.3217098154||Version=EM64W-G09RevD.01|State=1-A |HF=-500.4905865|RMSD=3.653e-009|RMSF=1.165e-005|ZeroPoint=0.1934428|T hermal=0.2029313|Dipole=-0.0625035,-0.0000688,-0.424749|DipoleDeriv=1. 3271885,-0.0000159,0.0029151,0.000231,0.6169914,-0.0000772,0.2262768,0 .0000352,0.4947046,0.7230572,0.2550672,0.0151326,0.5374719,0.1340986,- 0.0453737,0.4148296,0.098317,0.0773712,0.7236018,-0.2551888,0.01483,-0 .5377814,0.1344657,0.0453482,0.4147966,-0.098454,0.0769886,-0.0553148, 0.0000151,-0.0045524,0.0000296,0.0305746,0.0000799,-0.1141357,0.000073 9,-0.1336043,0.0036449,-0.0387849,-0.0189453,-0.0000235,0.0616668,0.03 85531,-0.0293504,0.0957514,-0.0344255,0.00359,0.0387373,-0.0188838,-0. 0000727,0.0617688,-0.0384055,-0.0292393,-0.0955932,-0.0344563,-0.30914 83,-0.0000039,0.0794063,-0.000088,0.0167006,0.0000612,0.1983484,0.0000 389,-0.0927401,-1.2402234,0.0275827,-0.0567874,0.0321959,-0.5102331,-0 .0649337,-0.5850337,0.1052089,-0.1913769,-1.2395297,-0.0273874,-0.0570 376,-0.0317529,-0.5100624,0.0646544,-0.5843251,-0.1052813,-0.1917235,- 0.1498903,0.2065592,0.1193817,-0.03392,-0.0100525,0.016456,0.1845541,0 .0268634,-0.0446453,-0.149801,-0.2064801,0.1190807,0.0339805,-0.009705 1,-0.0165674,0.184131,-0.0268997,-0.0443171,0.1646301,0.1540337,0.0430 178,0.0077463,0.1159938,0.0165982,-0.0363253,-0.0082234,0.0083101,0.09 94144,0.0056953,-0.0604815,0.0073876,-0.0027227,0.0127936,0.0213899,0. 1018298,0.1861479,0.0993233,-0.0056962,-0.0604159,-0.0074482,-0.002606 1,-0.0129302,0.0213359,-0.1019926,0.1861031,0.1648141,-0.1541619,0.042 774,-0.008068,0.1161173,-0.0163606,-0.0366322,0.0082576,0.0084637,0.05 93095,-0.0515697,-0.1214775,-0.0195437,0.0108886,-0.063088,-0.0560312, -0.0593561,-0.0462354,0.0593391,0.0516077,-0.1213871,0.0195565,0.01076 9,0.0632127,-0.0559663,0.0594588,-0.0461924,0.0276108,-0.010881,-0.027 2892,0.0154635,-0.1377587,0.0016654,-0.0340332,0.0167211,0.0400823,0.0 311705,0.0380428,0.0638185,0.006112,-0.0195609,-0.0601099,-0.0401406,- 0.1069909,-0.1493452,0.031167,-0.0380798,0.0637489,-0.0060333,-0.01968 67,0.0602079,-0.0401305,0.1071023,-0.1492213,0.0276324,0.0108687,-0.02 73143,-0.0155114,-0.1377393,-0.0017599,-0.0340606,-0.0168309,0.0400954 ,-0.200746,0.1147459,0.0052982,0.0146324,0.0250211,-0.0148764,0.004931 3,0.0055747,0.0199851,-0.2008399,-0.114706,0.0051682,-0.014564,0.02507 11,0.014852,0.0048104,-0.0056109,0.0200313|Polar=113.2425794,0.0016059 ,96.1878698,-2.2858557,0.001552,95.3378386|PG=C01 [X(C9H12O2)]|NImag=1 ||0.59703156,0.00010072,0.36737335,0.03234492,-0.00006673,0.66387047,- 0.03579508,0.04486702,-0.02942466,0.30004651,0.01756041,0.00777752,0.0 1409639,-0.00136961,0.69138443,-0.02526023,0.03317797,-0.01958636,0.24 429449,-0.18426436,0.40834458,-0.03581171,-0.04483926,-0.02947532,-0.0 5808563,0.05257275,0.00309124,0.30018960,-0.01754388,0.00782553,-0.014 07844,-0.05259777,-0.34541838,0.02205431,0.00125287,0.69120737,-0.0252 8526,-0.03315753,-0.01963477,0.00305269,-0.02228080,-0.07976566,0.2444 1346,0.18446917,0.40858367,-0.06767303,0.00001377,-0.04678224,0.000245 67,0.00304652,-0.00177598,0.00024588,-0.00304525,-0.00177900,0.0795489 5,0.00001888,-0.04935960,0.00010386,-0.00346970,-0.00557718,0.00222372 ,0.00346916,-0.00557548,-0.00222778,-0.00002642,0.05902807,-0.05775429 ,0.00010292,-0.30890973,0.00270948,0.00147744,0.00051037,0.00271505,-0 .00148311,0.00050877,0.06981538,-0.00010160,0.32249704,-0.00082651,-0. 00605592,-0.00493150,-0.05168860,0.03701694,-0.07337535,0.00320935,0.0 0880794,-0.00117969,-0.00093910,0.00144923,-0.00028077,0.07279230,-0.0 0186748,-0.00212183,-0.00202141,0.04911578,-0.17062752,0.14425772,0.01 000576,-0.00643628,0.02099594,-0.00037230,0.00076217,-0.00004268,-0.05 513676,0.17017629,0.00163263,-0.00115574,-0.00236027,-0.08984921,0.153 87448,-0.19531869,0.00293682,-0.01002728,0.00788032,-0.00069188,0.0008 5213,-0.00007678,0.08488845,-0.14755557,0.20638743,-0.00082429,0.00605 716,-0.00492506,0.00321636,-0.00878890,-0.00117948,-0.05175500,-0.0370 5953,-0.07347942,-0.00093937,-0.00144864,-0.00028222,-0.00130200,0.000 27937,0.00098786,0.07285593,0.00186772,-0.00212552,0.00202336,-0.01001 078,-0.00641374,-0.02099556,-0.04913242,-0.17047011,-0.14424360,0.0003 7277,0.00076292,0.00004328,-0.00027959,-0.00014697,0.00082565,0.055150 46,0.17000276,0.00163155,0.00115516,-0.00235793,0.00292532,0.01000753, 0.00786971,-0.08995500,-0.15383752,-0.19546267,-0.00069125,-0.00085105 ,-0.00007709,0.00098856,-0.00082582,-0.00074214,0.08500407,0.14752523, 0.20651917,-0.19047685,-0.00002837,0.10749083,0.00112943,0.00090554,0. 00133186,0.00113462,-0.00090724,0.00133226,0.00871038,0.00000120,-0.00 341884,-0.00036626,0.00009781,0.00008431,-0.00036658,-0.00009797,0.000 08469,0.21947984,-0.00002457,-0.04503696,0.00003651,-0.00482091,-0.002 39488,-0.00713595,0.00481753,-0.00240381,0.00713657,-0.00001069,0.0064 8031,0.00001023,0.00087021,-0.00018531,-0.00060016,-0.00086925,-0.0001 8509,0.00059933,0.00004745,0.06204652,0.11280381,0.00003814,-0.1610299 1,0.00229646,0.00092517,-0.00028070,0.00229986,-0.00092720,-0.00027648 ,0.02453262,0.00000855,-0.01833408,-0.00004691,0.00007920,0.00030544,- 0.00004742,-0.00007933,0.00030546,-0.12220420,-0.00002474,0.15188942,- 0.13039932,-0.05255303,-0.01434736,-0.03149252,0.02204299,-0.03145461, -0.14238501,0.07049495,-0.09243514,-0.00973717,-0.02031642,-0.00680265 ,0.00469467,0.00066637,-0.00099794,-0.01635223,0.00598355,-0.00718191, -0.01965862,-0.03574490,-0.00946519,0.33998999,-0.03529784,-0.14121782 ,0.00235317,0.02260965,-0.04237009,0.01396113,0.03271373,-0.10785732,0 .01913424,-0.00702344,-0.00327972,-0.00506655,-0.00007817,-0.00395498, -0.00266919,-0.01607203,0.01138785,-0.00542192,-0.01779498,-0.00945023 ,0.00135650,0.01824888,0.35313625,-0.02002365,-0.00298515,-0.07467316, -0.03783349,0.02945091,-0.01156853,-0.07801611,0.04029529,-0.09836095, -0.02137003,-0.02754581,0.00184794,-0.00028346,0.00046996,0.00148428,- 0.01845058,0.01089152,-0.00805844,0.00818754,0.00553348,0.01356348,0.1 5431098,-0.04155533,0.16592810,-0.13030066,0.05244445,-0.01427631,-0.1 4232890,-0.07039799,-0.09243655,-0.03148553,-0.02199988,-0.03146352,-0 .00973634,0.02032253,-0.00678171,-0.01634870,-0.00597140,-0.00719003,0 .00469066,-0.00066670,-0.00099957,-0.01963378,0.03573394,-0.00943428,0 .02266782,0.00968548,0.00841020,0.33983343,0.03518498,-0.14107070,-0.0 0244719,-0.03262419,-0.10778721,-0.01912189,-0.02257121,-0.04232329,-0 .01398424,0.00704520,-0.00331020,0.00506039,0.01608730,0.01138717,0.00 542996,0.00007878,-0.00395664,0.00266733,0.01777668,-0.00944768,-0.001 37633,-0.00969511,-0.06063982,-0.01569633,-0.01827358,0.35290095,-0.01 996524,0.00289332,-0.07467222,-0.07797684,-0.04028665,-0.09838734,-0.0 3784189,-0.02946541,-0.01161559,-0.02135742,0.02753795,0.00187444,-0.0 1844627,-0.01087544,-0.00806348,-0.00028779,-0.00047718,0.00149146,0.0 0819968,-0.00555610,0.01355154,0.00840052,0.01563331,0.00631859,0.1542 0241,0.04173953,0.16598727,0.00015205,0.00019172,0.00050156,0.00076009 ,-0.00514135,0.00293133,0.00402946,0.00901560,0.00184095,0.00009049,0. 00003876,0.00007144,-0.00091134,0.00060940,0.00084900,-0.00185440,-0.0 0033290,0.00158820,0.00022231,-0.00013035,0.00008512,0.00109953,-0.002 01110,-0.00161701,-0.00236620,0.00090154,0.00220044,0.23430306,0.00218 650,0.00000369,-0.00016539,-0.03104864,0.04104405,0.02921311,-0.028510 82,-0.04486408,0.01822139,-0.00001913,0.00004471,0.00001754,0.00408185 ,-0.00153615,-0.00458575,0.00581519,0.00168491,-0.00507998,-0.00023197 ,0.00011186,0.00055588,0.00506386,0.00351483,-0.00133231,0.00709232,-0 .00240444,-0.00520998,0.04383151,0.65082387,-0.00120299,-0.00363341,-0 .00002458,0.03095682,-0.03301537,-0.02885662,0.00947047,0.02470995,-0. 01694701,0.00005515,0.00034585,0.00007938,-0.00389056,0.00144144,0.004 16247,-0.00133501,0.00003198,0.00128080,0.00018429,0.00081730,-0.00044 855,0.00111358,-0.00150011,0.00659967,-0.00803693,0.00253396,0.0009295 5,0.21282171,0.00517573,0.64383869,0.00015066,-0.00019270,0.00050018,0 .00404502,-0.00903941,0.00181656,0.00077247,0.00515512,0.00291254,0.00 009096,-0.00003866,0.00007124,-0.00185707,0.00033185,0.00159036,-0.000 91192,-0.00061016,0.00084909,0.00022231,0.00013022,0.00008476,-0.00236 866,-0.00090393,0.00220342,0.00109478,0.00201361,-0.00160994,-0.071207 57,0.02157786,-0.03179649,0.23427464,-0.00218617,0.00000145,0.00016492 ,0.02851210,-0.04483470,-0.01825731,0.03101349,0.04103269,-0.02915584, 0.00001926,0.00004518,-0.00001762,-0.00581525,0.00168005,0.00507909,-0 .00407673,-0.00153945,0.00458036,0.00023186,0.00011262,-0.00055581,-0. 00708659,-0.00240858,0.00521431,-0.00506483,0.00351047,0.00132906,-0.0 2165660,-0.30417747,-0.02865933,-0.04376854,0.65089321,-0.00120057,0.0 0363059,-0.00001854,0.00950101,-0.02471556,-0.01697518,0.03095434,0.03 304027,-0.02882033,0.00005475,-0.00034542,0.00007827,-0.00134008,-0.00 003237,0.00128499,-0.00389142,-0.00144541,0.00416329,0.00018347,-0.000 81636,-0.00044928,-0.00804070,-0.00253365,0.00093062,0.00110335,0.0014 9468,0.00659121,-0.03179940,0.02854311,-0.10799411,0.21281383,-0.00524 148,0.64383665,-0.00250435,0.00316543,0.00105775,0.00869631,-0.0308005 2,-0.00945694,0.02870393,0.03746224,-0.02552924,0.00014694,-0.00009103 ,0.00004624,-0.00257245,0.00107006,0.00180076,-0.00648711,-0.00310977, 0.00697326,0.00020379,-0.00092217,-0.00054687,-0.01333057,-0.00432730, 0.00278050,-0.00009534,0.00206948,0.00368673,0.00224178,0.01191575,-0. 00323735,-0.08475884,-0.04135365,-0.10297353,0.25083610,-0.00032585,-0 .00045270,-0.00025890,-0.00449413,-0.00440198,0.00087612,0.00621629,-0 .00982450,-0.00466227,-0.00002577,-0.00003700,0.00008662,0.00031729,-0 .00055253,-0.00038267,0.00158780,0.00172982,-0.00117810,0.00032348,0.0 0011658,-0.00015325,0.00411546,0.00165778,-0.00065877,0.00067546,0.000 10786,0.00140951,-0.00797137,-0.03517379,-0.02562619,-0.02679822,-0.17 301950,-0.13318388,-0.05478170,0.66693171,0.00130827,-0.00026827,-0.00 003361,-0.02202805,0.05294387,0.01560000,-0.04694303,-0.05547245,0.024 18261,-0.00018976,0.00012580,-0.00009210,0.00626539,-0.00164560,-0.005 18028,0.01183374,0.00423465,-0.01237588,-0.00091613,-0.00008403,0.0006 1161,0.00339030,0.00282858,-0.00266289,0.00289420,-0.00459673,-0.00326 748,0.01272207,-0.06920629,0.02375010,-0.08223187,-0.07631186,-0.28643 870,0.21524606,0.13439752,0.48538781,-0.00039844,0.00033490,0.00014262 ,-0.00291469,0.00586734,0.00178063,-0.01770687,-0.00553147,0.00213022, -0.00003829,0.00000773,0.00000054,0.00076813,-0.00030680,-0.00052704,0 .00073336,0.00023590,-0.00169451,-0.00020198,-0.00017405,0.00004499,-0 .00242677,-0.00049701,0.00027514,0.00054011,-0.00054432,-0.00050533,-0 .00023784,-0.00120802,0.00373785,-0.00339657,0.00470232,-0.00406340,-0 .11745443,0.03422455,-0.06875618,0.52307491,-0.00014170,0.00044487,0.0 0007243,0.00012403,0.00050592,0.00075010,-0.00206179,0.00068147,-0.000 75809,0.00000235,-0.00004422,-0.00000798,-0.00028406,-0.00010741,0.000 41228,0.00069689,-0.00008631,-0.00035435,-0.00006166,-0.00012092,0.000 01968,-0.00161665,-0.00037435,0.00003793,0.00080758,-0.00021677,-0.000 37250,-0.00058839,-0.00458733,0.00483528,-0.00952361,0.01843356,-0.001 94855,0.03139320,-0.10807918,0.01824916,0.02504245,0.45857729,-0.00063 991,-0.00072804,-0.00060678,0.00141147,-0.00325970,-0.00135417,0.00311 592,0.00330914,-0.00105547,0.00000897,-0.00003829,0.00007817,-0.000359 38,0.00021055,0.00030382,0.00276845,0.00015624,0.00029353,0.00028263,0 .00019656,-0.00009233,0.00203111,-0.00073702,0.00064037,-0.00024393,0. 00038644,0.00015625,0.00258635,0.00699497,-0.00383312,-0.02245315,0.00 358998,-0.02590001,-0.05887792,0.02645343,-0.12066957,-0.03001001,0.03 413237,0.55337228,-0.00039876,-0.00033502,0.00014221,-0.01772462,0.005 53655,0.00213734,-0.00291295,-0.00587150,0.00177531,-0.00003840,-0.000 00774,0.00000046,0.00073531,-0.00023491,-0.00169506,0.00076824,0.00030 727,-0.00052670,-0.00020229,0.00017417,0.00004509,0.00053916,0.0005452 0,-0.00050543,-0.00242866,0.00049710,0.00027549,-0.00339816,-0.0046885 5,-0.00406228,-0.00023598,0.00120236,0.00373609,0.00274454,0.02173728, -0.00093707,-0.07261491,0.00425635,-0.00169947,0.52305111,0.00014266,0 .00044423,-0.00007153,0.00206761,0.00067806,0.00075909,-0.00012212,0.0 0050821,-0.00075021,-0.00000233,-0.00004422,0.00000788,-0.00069992,-0. 00008588,0.00035501,0.00028370,-0.00010716,-0.00041212,0.00006168,-0.0 0012080,-0.00001975,-0.00080722,-0.00021716,0.00037296,0.00161668,-0.0 0037459,-0.00003913,0.00954822,0.01843048,0.00197691,0.00058590,-0.004 57893,-0.00483746,0.01094098,-0.01672947,0.01072247,-0.00427837,-0.161 16603,-0.00289867,-0.02505097,0.45864403,-0.00063886,0.00072910,-0.000 60637,0.00312628,-0.00330918,-0.00105377,0.00141121,0.00326302,-0.0013 5164,0.00000893,0.00003833,0.00007823,0.00276645,-0.00015678,0.0002947 3,-0.00035950,-0.00021109,0.00030370,0.00028303,-0.00019686,-0.0000924 0,-0.00024477,-0.00038700,0.00015648,0.00203521,0.00073467,0.00063869, -0.02245384,-0.00355177,-0.02590336,0.00258348,-0.00699610,-0.00384161 ,0.00360390,0.02059590,0.00709781,-0.00170665,0.00282838,-0.08131733,- 0.03005164,-0.03419708,0.55335380,-0.00250894,-0.00317183,0.00105657,0 .02873519,-0.03749170,-0.02559270,0.00869411,0.03083832,-0.00943577,0. 00014717,0.00009121,0.00004669,-0.00649169,0.00310725,0.00698071,-0.00 257367,-0.00107184,0.00180249,0.00020451,0.00092374,-0.00054663,-0.000 09155,-0.00207574,0.00369152,-0.01335745,0.00433089,0.00278293,-0.0847 1898,0.04138563,-0.10287760,0.00223369,-0.01194256,-0.00324151,-0.0092 6293,-0.00183854,0.01444072,0.00273449,-0.01095467,0.00358797,-0.11749 198,-0.03134444,-0.05890647,0.25088218,0.00032618,-0.00045233,0.000260 15,-0.00619766,-0.00986441,0.00465335,0.00451305,-0.00438719,-0.000886 32,0.00002556,-0.00003699,-0.00008681,-0.00159702,0.00173171,0.0011902 2,-0.00032004,-0.00055328,0.00038472,-0.00032360,0.00011647,0.00015328 ,-0.00068022,0.00010712,-0.00141135,-0.00412071,0.00165804,0.00065659, 0.02679991,-0.17316824,0.13328271,0.00794443,-0.03523230,0.02559043,0. 00182836,-0.00522343,0.00706894,-0.02175197,-0.01669401,-0.02060546,-0 .03417432,-0.10801455,-0.02641177,0.05480109,0.66706969,0.00130998,0.0 0026838,-0.00003295,-0.04700144,0.05550391,0.02425199,-0.02201595,-0.0 5299124,0.01555190,-0.00018998,-0.00012622,-0.00009285,0.01184517,-0.0 0422800,-0.01238931,0.00626547,0.00165056,-0.00518130,-0.00091810,0.00 008420,0.00061196,0.00289134,0.00460459,-0.00327006,0.00338690,-0.0028 2658,-0.00266052,-0.08214740,0.07638784,-0.28626378,0.01276083,0.06916 969,0.02382336,0.01443026,-0.00705020,-0.04412080,-0.00095702,-0.01073 651,0.00707267,-0.06879087,-0.01819918,-0.12066658,0.21523247,-0.13435 256,0.48511364,-0.00008098,0.00027505,0.00014013,-0.00167162,0.0026254 3,0.00165750,-0.00090152,-0.00236384,0.00088160,-0.00004856,-0.0000012 9,-0.00002774,0.00021133,-0.00006163,-0.00034448,0.00026020,0.00011041 ,-0.00020018,-0.00001862,-0.00004190,-0.00002523,0.00000255,0.00019156 ,-0.00035428,0.00020564,-0.00046722,-0.00023591,-0.08908172,-0.0677028 6,-0.10068333,0.00136471,0.00455113,-0.00001134,0.00564542,-0.00051334 ,-0.00261758,-0.00083071,0.00072102,0.00035471,0.00478713,-0.00103688, -0.00480837,0.00067801,-0.00392030,-0.00769740,0.08524458,-0.00009751, -0.00021689,-0.00040135,-0.00054850,0.00023139,-0.00031397,-0.00059273 ,-0.00014598,0.00033041,0.00012916,-0.00000913,0.00005227,0.00017299,- 0.00001373,-0.00006680,0.00001127,-0.00001000,0.00002458,0.00003570,0. 00002457,0.00005999,0.00045177,0.00004385,0.00018682,-0.00007904,0.000 11711,0.00069511,-0.06307576,-0.12667654,-0.10222031,-0.01419625,-0.01 136889,-0.02626688,0.00065092,-0.00562921,0.00225642,0.00021586,-0.000 27159,0.00036119,-0.00084790,-0.00088671,0.00328020,0.00941506,0.01075 509,0.01279263,0.06681457,0.13218380,0.00004948,-0.00034889,-0.0002943 1,-0.00013719,-0.00162999,-0.00140433,0.00050892,0.00174625,-0.0005200 8,0.00012985,-0.00003462,0.00003946,-0.00005653,-0.00001919,0.00014238 ,-0.00021131,-0.00007693,0.00018731,0.00003218,0.00000629,0.00002044,0 .00019097,-0.00005806,0.00028741,0.00043597,0.00066353,0.00125132,-0.0 9727205,-0.10047418,-0.21311167,0.00105453,0.00021348,0.00355869,-0.00 293332,0.00074757,0.00306022,0.00065931,0.00036647,0.00004994,0.000082 44,0.00376199,-0.00119207,-0.01498219,-0.01493981,-0.01427209,0.110037 19,0.11094371,0.22290839,-0.00008086,-0.00027501,0.00014005,-0.0009021 7,0.00236316,0.00088299,-0.00167031,-0.00262543,0.00165474,-0.00004853 ,0.00000125,-0.00002776,0.00026044,-0.00011030,-0.00020037,0.00021113, 0.00006210,-0.00034428,-0.00001861,0.00004190,-0.00002522,0.00020571,0 .00046709,-0.00023630,0.00000249,-0.00019104,-0.00035423,0.00136984,-0 .00455654,-0.00000487,-0.08902410,0.06774749,-0.10057735,0.00067251,0. 00393026,-0.00770363,0.00479202,0.00103757,-0.00481038,-0.00083073,-0. 00072091,0.00035434,0.00564655,0.00051014,-0.00261936,-0.00222780,0.00 035265,0.00180093,0.08518315,0.00009762,-0.00021707,0.00040136,0.00059 276,-0.00014535,-0.00033092,0.00054954,0.00023085,0.00031509,-0.000129 21,-0.00000913,-0.00005233,-0.00001119,-0.00001003,-0.00002467,-0.0001 7308,-0.00001383,0.00006695,-0.00003574,0.00002456,-0.00005997,0.00007 799,0.00011807,-0.00069599,-0.00045179,0.00004406,-0.00018662,0.014188 31,-0.01139039,0.02625800,0.06312020,-0.12687085,0.10232242,-0.0094012 2,0.01075583,-0.01277415,0.00084517,-0.00088309,-0.00327730,-0.0002159 8,-0.00027069,-0.00036160,-0.00065296,-0.00562788,-0.00226152,-0.00035 250,0.00126510,-0.00028696,-0.06686160,0.13239259,0.00004923,0.0003484 7,-0.00029394,0.00050985,-0.00174628,-0.00052187,-0.00013674,0.0016312 5,-0.00140255,0.00012971,0.00003459,0.00003948,-0.00021148,0.00007689, 0.00018743,-0.00005672,0.00001903,0.00014232,0.00003223,-0.00000620,0. 00002036,0.00043641,-0.00066422,0.00125031,0.00019062,0.00005786,0.000 28726,0.00106328,-0.00022310,0.00357685,-0.09717686,0.10057346,-0.2129 7737,-0.01498056,0.01496353,-0.01427197,0.00007941,-0.00376209,-0.0011 9480,0.00065904,-0.00036700,0.00004931,-0.00293503,-0.00075178,0.00305 905,0.00180103,0.00028706,-0.00017342,0.10993572,-0.11105246,0.2227605 5,0.00028435,-0.00042923,-0.00014483,-0.00121892,0.00211543,0.00119841 ,-0.00129408,-0.00803201,0.00180793,-0.00000235,0.00002051,-0.00001915 ,0.00017748,-0.00026617,-0.00006525,0.00040316,0.00027672,-0.00029466, 0.00002569,0.00011139,0.00004759,0.00067984,0.00141674,-0.00055814,-0. 00003699,-0.00014560,-0.00022412,0.00664662,-0.00190881,-0.00173018,0. 00291145,-0.00560394,-0.00021532,-0.04266619,0.03654401,-0.00847440,-0 .00075662,0.02259375,0.00040454,-0.00312781,-0.00208161,-0.00391306,-0 .00002104,-0.00192190,-0.00101806,0.00032366,-0.00002907,-0.00014816,- 0.00358919,-0.00073466,0.00191606,0.04102329,-0.00000053,-0.00035848,- 0.00006202,0.00036808,0.00017779,0.00025365,0.00065210,-0.00175293,0.0 0016678,0.00001411,0.00003121,-0.00000267,0.00003725,-0.00005884,-0.00 001539,-0.00028943,0.00008450,0.00059507,-0.00001368,0.00005221,0.0000 3947,-0.00051972,0.00084463,-0.00057768,-0.00032861,0.00031069,0.00004 614,0.00063295,0.00061651,-0.00325378,0.00221930,-0.01152415,0.0022521 3,0.04050711,-0.32769079,-0.01789441,-0.00082319,-0.00829460,-0.001796 43,0.00108932,0.00068575,0.00115186,0.00021517,0.00045412,0.00011741,0 .00014465,-0.00064451,0.00010407,-0.00113652,0.00085898,0.00014068,-0. 04306670,0.34643370,-0.00005523,0.00011579,0.00009802,0.00063976,-0.00 074643,-0.00040173,0.00071265,0.00439519,-0.00056890,-0.00000320,-0.00 002892,-0.00000052,-0.00022337,0.00015363,0.00011606,-0.00013994,0.000 04671,0.00001361,-0.00000935,-0.00004615,-0.00000855,-0.00052674,-0.00 060180,-0.00000104,-0.00000754,0.00006697,-0.00004469,-0.00470962,-0.0 0073421,-0.00440905,0.00288739,-0.03096857,0.00324742,-0.00861228,-0.0 1109841,-0.05135341,-0.00066735,0.01941891,0.00256232,-0.00282681,0.00 161425,-0.00142586,-0.00069200,0.00072109,-0.00074430,-0.00012081,-0.0 0175434,0.00017604,0.00245377,0.00072147,0.00013745,0.01061310,0.01811 866,0.05146225,-0.00025947,0.00002693,0.00009687,-0.00009765,-0.000404 92,0.00037931,-0.00014577,0.00011253,-0.00287458,0.00003200,0.00000633 ,0.00002693,-0.00019440,-0.00005826,0.00002141,-0.00042168,0.00040342, 0.00056810,0.00001819,-0.00002178,-0.00002129,0.00009704,-0.00018228,0 .00028107,0.00017792,0.00004646,0.00005190,0.00015088,0.00022813,0.000 18873,-0.00140303,0.00302736,-0.00282567,0.00130628,-0.01012662,-0.023 63284,-0.05606873,0.01476822,0.04199027,-0.00086157,-0.00043650,-0.001 81346,-0.00020143,-0.00074732,0.00002348,0.00001390,-0.00003963,0.0000 4071,-0.00074787,-0.00064604,-0.00091816,0.00048197,-0.00000530,0.0010 3390,0.06209942,0.00005611,-0.00013879,0.00012704,0.00010197,0.0000797 8,-0.00039951,-0.00005346,-0.00011979,0.00042691,0.00001597,0.00002151 ,0.00000328,-0.00001806,-0.00009191,0.00000779,-0.00036195,0.00011224, 0.00005728,-0.00000978,0.00002391,0.00000663,0.00020943,0.00025261,0.0 0001367,-0.00019196,0.00000957,-0.00003819,-0.00008153,-0.00101806,0.0 0064949,0.00233443,0.00076022,0.00184498,-0.00431493,0.00626468,0.0104 6039,0.01520698,-0.08095103,-0.08084397,0.00525769,-0.01169406,-0.0266 8116,0.00178888,-0.00324249,0.00051200,-0.00011532,0.00012109,-0.00001 422,0.00048260,0.00029923,0.00030821,-0.00055212,0.00040260,-0.0003511 5,-0.01738231,0.08827839,0.00031330,0.00009374,0.00028066,0.00062562,- 0.00070527,-0.00009180,0.00209520,-0.00027751,-0.00025068,0.00003655,0 .00005277,-0.00000931,-0.00003104,-0.00005254,0.00023135,-0.00148968,- 0.00008610,0.00091771,-0.00004235,-0.00001855,0.00004304,-0.00042113,0 .00090170,-0.00029440,-0.00008329,0.00011622,0.00001351,0.00028016,0.0 0109174,0.00049854,-0.00182061,0.00374485,-0.00235184,0.00158545,-0.00 792273,-0.01975877,0.04009517,-0.08217448,-0.26228015,0.00040407,0.002 37876,0.00276143,-0.00066498,-0.00009953,0.00066186,0.00011279,-0.0001 2102,-0.00005643,-0.00119043,-0.00080295,-0.00050638,-0.00032936,0.000 41491,0.00061269,-0.04202463,0.08631425,0.28670657,-0.00025916,-0.0000 2672,0.00009669,-0.00014348,-0.00011003,-0.00287450,-0.00009736,0.0004 0505,0.00037969,0.00003197,-0.00000634,0.00002692,-0.00042142,-0.00040 371,0.00056880,-0.00019447,0.00005816,0.00002169,0.00001825,0.00002167 ,-0.00002123,0.00017765,-0.00004655,0.00005165,0.00009793,0.00018174,0 .00028099,-0.00140626,-0.00302594,-0.00282874,0.00015065,-0.00022874,0 .00018840,-0.00020239,0.00074670,0.00002405,-0.00086191,0.00043693,-0. 00180468,-0.05605874,-0.01478860,0.04194514,0.00130464,0.01014991,-0.0 2363229,-0.00074707,0.00064740,-0.00091851,0.00001399,0.00003963,0.000 04073,-0.00015040,0.00010422,-0.00001972,0.00139080,-0.00028863,-0.000 27440,0.06208313,-0.00005640,-0.00013870,-0.00012759,0.00005156,-0.000 12021,-0.00042554,-0.00010235,0.00007903,0.00039899,-0.00001600,0.0000 2159,-0.00000324,0.00036339,0.00011211,-0.00005818,0.00001809,-0.00009 192,-0.00000804,0.00000985,0.00002389,-0.00000665,0.00019223,0.0000094 7,0.00003856,-0.00020876,0.00025325,-0.00001342,-0.00233315,0.00076598 ,-0.00184145,0.00008030,-0.00101661,-0.00065090,-0.00179008,-0.0032451 1,-0.00051616,-0.00524877,-0.01171397,0.02667319,-0.01522381,-0.081075 09,0.08099005,0.00430990,0.00626074,-0.01043510,-0.00048093,0.00029884 ,-0.00030772,0.00011538,0.00012096,0.00001430,0.00061365,-0.00056932,0 .00089224,0.00028930,0.00146284,0.00020740,0.01739840,0.08841267,0.000 31302,-0.00009320,0.00028037,0.00209527,0.00027671,-0.00025172,0.00062 544,0.00070589,-0.00009007,0.00003658,-0.00005281,-0.00000932,-0.00148 862,0.00008584,0.00091713,-0.00003120,0.00005206,0.00023127,-0.0000423 1,0.00001836,0.00004304,-0.00008365,-0.00011636,0.00001279,-0.00042035 ,-0.00090080,-0.00029372,-0.00182633,-0.00373967,-0.00235502,0.0002795 0,-0.00109370,0.00049596,-0.00066599,0.00009551,0.00066230,0.00039993, -0.00239140,0.00278259,0.04004716,0.08231797,-0.26217500,0.00158957,0. 00794036,-0.01975467,-0.00118985,0.00080405,-0.00050619,0.00011304,0.0 0012110,-0.00005637,0.00028531,0.00003255,-0.00021708,-0.00027399,-0.0 0020800,0.00234363,-0.04197253,-0.08647218,0.28659502,0.00028465,0.000 43047,-0.00014505,-0.00130103,0.00804367,0.00181946,-0.00122098,-0.002 11865,0.00119733,-0.00000228,-0.00002055,-0.00001912,0.00040420,-0.000 27653,-0.00029628,0.00017756,0.00026607,-0.00006546,0.00002581,-0.0001 1174,0.00004753,-0.00003715,0.00014593,-0.00022456,0.00068305,-0.00141 657,-0.00055747,0.00291158,0.00559052,-0.00020771,0.00664729,0.0019103 5,-0.00172496,-0.00002079,0.00192324,-0.00101913,-0.00312965,0.0020846 6,-0.00391023,-0.00076383,-0.02260129,0.00038841,-0.04269286,-0.036621 77,-0.00849876,-0.00358763,0.00073537,0.00191633,0.00032337,0.00002863 ,-0.00014807,-0.00030414,-0.00020468,0.00031935,-0.00015053,-0.0006135 2,0.00028473,0.00048262,0.00055246,-0.00032845,0.04106108,0.00000062,- 0.00035948,0.00006211,-0.00065055,-0.00175708,-0.00016905,-0.00036806, 0.00017899,-0.00025451,-0.00001416,0.00003126,0.00000267,0.00028928,0. 00008579,-0.00059468,-0.00003711,-0.00005873,0.00001529,0.00001363,0.0 0005245,-0.00003947,0.00032901,0.00031116,-0.00004557,0.00051881,0.000 84505,0.00057797,-0.00222492,-0.01154173,-0.00226427,-0.00063248,0.000 61164,0.00325749,-0.00021415,0.00045411,-0.00011563,-0.00108634,0.0006 8747,-0.00114804,0.00082192,-0.00827441,0.00178733,-0.04058796,-0.3276 8461,0.01770760,0.00113610,0.00085867,-0.00014087,-0.00014507,-0.00064 554,-0.00010454,0.00020455,0.00000575,-0.00012458,-0.00010436,-0.00056 823,-0.00003314,0.00000439,0.00040263,-0.00041508,0.04315070,0.3464291 3,-0.00005542,-0.00011638,0.00009822,0.00071587,-0.00440464,-0.0005756 0,0.00064101,0.00074814,-0.00040156,-0.00000326,0.00002897,-0.00000052 ,-0.00014012,-0.00004697,0.00001355,-0.00022348,-0.00015373,0.00011619 ,-0.00000936,0.00004626,-0.00000857,-0.00000756,-0.00006685,-0.0000449 5,-0.00052790,0.00060286,-0.00000073,0.00289590,0.03096129,0.00326651, -0.00470900,0.00073892,-0.00440843,-0.00069254,-0.00072044,-0.00074382 ,-0.00282852,-0.00161136,-0.00142647,-0.00067201,-0.01942299,0.0025472 6,-0.00863590,0.01090884,-0.05132809,0.00245383,-0.00072244,0.00013707 ,-0.00011977,0.00175401,0.00017690,0.00031942,0.00012439,0.00004877,-0 .00002007,-0.00089176,-0.00021792,0.00103396,0.00035015,0.00061225,0.0 1063072,-0.01791590,0.05143970,0.00034737,-0.00053309,0.00037072,-0.00 106406,0.00141634,-0.00075950,-0.00044501,-0.00243240,0.00084193,-0.00 004349,0.00000715,-0.00005806,0.00054701,-0.00011633,-0.00031585,0.000 11928,0.00010120,-0.00016767,-0.00022582,0.00015103,0.00004836,-0.0000 2532,0.00038576,-0.00035705,-0.00184995,0.00010033,-0.00036123,0.00087 708,-0.00360046,0.00232718,0.00032815,0.00226631,0.00104024,0.00058722 ,-0.00048116,-0.00131601,0.00158798,-0.00192335,0.00008162,-0.25511712 ,0.07680547,0.06630325,-0.02243692,0.00499669,-0.00134380,0.00058860,- 0.00012227,-0.00032137,-0.00012963,0.00000408,0.00004184,-0.00013691,- 0.00007470,0.00011130,0.00027035,-0.00017536,-0.00069266,-0.00547826,0 .00129208,0.00323079,0.00034697,-0.00047862,-0.00015708,0.27860707,-0. 00001383,-0.00030162,0.00013071,-0.00116110,0.00078159,-0.00032785,-0. 00058225,-0.00094682,0.00043687,-0.00001397,0.00002698,-0.00001193,0.0 0035587,-0.00006368,-0.00026862,-0.00012657,0.00005762,0.00002190,-0.0 0007648,0.00007980,0.00001585,0.00020120,0.00019233,-0.00013191,-0.000 94056,0.00019470,-0.00013003,-0.00053169,-0.00148072,0.00095756,-0.000 32115,0.00097537,0.00100176,-0.00112211,-0.00324050,-0.00274334,0.0267 8462,-0.01572483,-0.00795776,0.07201879,-0.07002779,-0.02086960,-0.011 19669,0.00527507,0.00166473,0.00049907,-0.00008398,-0.00011696,0.00001 113,0.00005755,0.00010489,0.00150143,-0.00017635,0.00045117,0.00062547 ,-0.00399873,0.00002986,-0.01064316,0.00374236,0.00306525,0.00062568,0 .00011129,0.00026134,-0.07674094,0.08329740,0.00016251,-0.00038215,0.0 0025363,-0.00034083,0.00098162,-0.00030784,-0.00026904,-0.00082679,0.0 0012456,0.00001276,-0.00001761,-0.00001462,-0.00055086,-0.00013811,0.0 0038452,0.00008182,0.00013065,0.00003506,-0.00007421,0.00009334,0.0000 2754,0.00028243,0.00014451,0.00007698,-0.00103918,-0.00045985,-0.00016 207,-0.00075821,-0.00231245,0.00115859,0.00014609,0.00054581,0.0010060 0,-0.00007377,0.00041807,-0.00116200,-0.00040638,0.00181180,-0.0001206 3,0.06289160,-0.02122562,-0.06753953,-0.02262741,0.00715514,0.00179180 ,0.00097340,-0.00018706,-0.00033228,-0.00009552,0.00002037,0.00004422, -0.00011845,0.00001408,0.00012853,-0.00033115,-0.00060348,0.00046531,0 .03001941,-0.00929812,-0.00973194,0.00066114,-0.00003089,0.00057202,-0 .06814785,0.02429207,0.07142608,0.00034776,0.00053257,0.00037123,-0.00 044564,0.00243134,0.00084471,-0.00106170,-0.00141578,-0.00075904,-0.00 004349,-0.00000713,-0.00005807,0.00011934,-0.00010105,-0.00016771,0.00 054687,0.00011638,-0.00031583,-0.00022573,-0.00015094,0.00004829,-0.00 184906,-0.00009963,-0.00036192,-0.00002534,-0.00038528,-0.00035743,0.0 0032770,-0.00226738,0.00103828,0.00087695,0.00359959,0.00232978,-0.022 42942,-0.00498514,-0.00135912,-0.25519260,-0.07680912,0.06618503,0.001 58103,0.00191827,0.00008697,0.00058891,0.00048151,-0.00131545,-0.00012 952,-0.00000405,0.00004182,0.00058861,0.00012202,-0.00032153,0.0003471 3,0.00047880,-0.00015726,-0.00548660,-0.00129514,0.00323153,0.00026930 ,0.00017366,-0.00069232,-0.00013732,0.00007476,0.00011129,0.00274542,0 .00084725,-0.00039830,0.27868736,0.00001336,-0.00030218,-0.00013146,0. 00058299,-0.00094780,-0.00043839,0.00116020,0.00078184,0.00032882,0.00 001398,0.00002696,0.00001199,0.00012640,0.00005775,-0.00002191,-0.0003 5545,-0.00006388,0.00026817,0.00007660,0.00007994,-0.00001584,0.000942 19,0.00019411,0.00013079,-0.00020143,0.00019242,0.00013217,0.00032119, 0.00097805,-0.00100196,0.00053189,-0.00148502,-0.00095996,0.01122512,0 .00528134,-0.00165886,-0.07201751,-0.07001494,0.02082661,-0.02679331,- 0.01572321,0.00793116,0.00112179,-0.00324633,0.00274355,-0.00001099,0. 00005766,-0.00010494,-0.00050030,-0.00008392,0.00011745,-0.00062637,0. 00011153,-0.00026153,0.01062116,0.00373443,-0.00305239,-0.00062579,-0. 00399542,-0.00003246,-0.00150246,-0.00017559,-0.00045173,-0.00084777,0 .00125297,-0.00012533,0.07674451,0.08328929,0.00016295,0.00038191,0.00 025407,-0.00026868,0.00082619,0.00012526,-0.00033850,-0.00098093,-0.00 030743,0.00001274,0.00001761,-0.00001463,0.00008198,-0.00013068,0.0000 3506,-0.00055120,0.00013802,0.00038488,-0.00007416,-0.00009331,0.00002 750,-0.00103825,0.00046032,-0.00016262,0.00028224,-0.00014447,0.000076 75,0.00014637,-0.00054753,0.00100573,-0.00075587,0.00231369,0.00115893 ,-0.02263059,-0.00714799,0.00177884,0.06277657,0.02118252,-0.06746112, -0.00042897,-0.00182655,-0.00011593,-0.00007346,-0.00042044,-0.0011609 3,-0.00009568,-0.00002027,0.00004420,0.00097388,0.00018666,-0.00033283 ,0.00066078,0.00003051,0.00057198,0.03003317,0.00929950,-0.00971863,-0 .00033152,0.00059943,0.00046477,-0.00011975,-0.00001426,0.00012824,-0. 00039910,0.00012403,0.00187609,-0.06802495,-0.02423397,0.07134182||-0. 00000132,-0.00005790,0.00000127,-0.00001659,-0.00001329,0.00000999,-0. 00000196,-0.00000182,-0.00000155,0.00000256,0.00000624,-0.00000322,0.0 0000364,-0.00000047,-0.00000138,-0.00000519,-0.00000411,0.00000400,0.0 0000135,-0.00001315,-0.00000079,0.00003333,0.00004261,-0.00001421,-0.0 0000884,0.00004187,0.00000130,-0.00000213,-0.00000172,0.00000076,0.000 00028,0.00000289,-0.00000115,-0.00000389,0.00000237,-0.00000269,-0.000 00240,-0.00000002,0.00000143,-0.00000299,-0.00000116,0.00000262,0.0000 0626,-0.00000309,-0.00000264,-0.00000117,0.00000060,0.00000120,-0.0000 0202,-0.00000062,0.00000167,0.00000388,0.00000068,-0.00000076,-0.00000 154,-0.00000058,0.00000107,-0.00000127,0.00000073,0.00000093,0.0000013 6,-0.00000044,-0.00000149,-0.00000020,-0.00000097,0.00000200,-0.000001 15,0.00000137,0.00000165|||@ THE HURRIEDER I GO, THE BEHINDER I GET. Job cpu time: 0 days 0 hours 43 minutes 19.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 11 17:58:33 2018.