Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4552. 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 14-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_Product_B3yLM_E NDO2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=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=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=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; 1/11=1,14=-1,18=20,19=15,26=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 0.7656 -1.30234 0.09409 C 0.64939 -0.67081 1.46555 C 0.64928 0.67055 1.4657 C 0.76541 1.30241 0.09439 C 2.07837 0.77348 -0.54817 C 2.07847 -0.77307 -0.54837 H 0.74894 -2.40841 0.13971 H 0.576 -1.3098 2.33087 H 0.5758 1.30933 2.33117 H 0.74859 2.40847 0.14027 H 2.18903 1.16574 -1.57284 H 2.94302 -1.1557 0.02256 H 2.18914 -1.16505 -1.57315 H 2.94285 1.15608 0.02289 C -0.39069 0.77937 -0.80147 O -1.68336 1.15228 -0.27692 C -2.28527 -0.00017 0.34271 C -0.3906 -0.77926 -0.80162 H -0.37226 1.2337 -1.80981 H -2.06449 -0.00024 1.42004 H -3.34938 -0.00022 0.06836 H -0.37214 -1.23339 -1.81006 O -1.6832 -1.15243 -0.2771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 estimate D2E/DX2 ! ! R2 R(1,6) 1.5545 estimate D2E/DX2 ! ! R3 R(1,7) 1.1071 estimate D2E/DX2 ! ! R4 R(1,18) 1.5533 estimate D2E/DX2 ! ! R5 R(2,3) 1.3414 estimate D2E/DX2 ! ! R6 R(2,8) 1.0782 estimate D2E/DX2 ! ! R7 R(3,4) 1.5143 estimate D2E/DX2 ! ! R8 R(3,9) 1.0782 estimate D2E/DX2 ! ! R9 R(4,5) 1.5545 estimate D2E/DX2 ! ! R10 R(4,10) 1.1071 estimate D2E/DX2 ! ! R11 R(4,15) 1.5533 estimate D2E/DX2 ! ! R12 R(5,6) 1.5466 estimate D2E/DX2 ! ! R13 R(5,11) 1.1028 estimate D2E/DX2 ! ! R14 R(5,14) 1.1045 estimate D2E/DX2 ! ! R15 R(6,12) 1.1045 estimate D2E/DX2 ! ! R16 R(6,13) 1.1028 estimate D2E/DX2 ! ! R17 R(15,16) 1.444 estimate D2E/DX2 ! ! R18 R(15,18) 1.5586 estimate D2E/DX2 ! ! R19 R(15,19) 1.1061 estimate D2E/DX2 ! ! R20 R(16,17) 1.4403 estimate D2E/DX2 ! ! R21 R(17,20) 1.0997 estimate D2E/DX2 ! ! R22 R(17,21) 1.0989 estimate D2E/DX2 ! ! R23 R(17,23) 1.4403 estimate D2E/DX2 ! ! R24 R(18,22) 1.1061 estimate D2E/DX2 ! ! R25 R(18,23) 1.444 estimate D2E/DX2 ! ! A1 A(2,1,6) 107.2845 estimate D2E/DX2 ! ! A2 A(2,1,7) 112.2196 estimate D2E/DX2 ! ! A3 A(2,1,18) 108.9464 estimate D2E/DX2 ! ! A4 A(6,1,7) 111.7085 estimate D2E/DX2 ! ! A5 A(6,1,18) 106.0018 estimate D2E/DX2 ! ! A6 A(7,1,18) 110.4257 estimate D2E/DX2 ! ! A7 A(1,2,3) 114.6543 estimate D2E/DX2 ! ! A8 A(1,2,8) 119.0068 estimate D2E/DX2 ! ! A9 A(3,2,8) 126.3389 estimate D2E/DX2 ! ! A10 A(2,3,4) 114.6545 estimate D2E/DX2 ! ! A11 A(2,3,9) 126.3388 estimate D2E/DX2 ! ! A12 A(4,3,9) 119.0067 estimate D2E/DX2 ! ! A13 A(3,4,5) 107.2839 estimate D2E/DX2 ! ! A14 A(3,4,10) 112.2196 estimate D2E/DX2 ! ! A15 A(3,4,15) 108.947 estimate D2E/DX2 ! ! A16 A(5,4,10) 111.7087 estimate D2E/DX2 ! ! A17 A(5,4,15) 106.0016 estimate D2E/DX2 ! ! A18 A(10,4,15) 110.4257 estimate D2E/DX2 ! ! A19 A(4,5,6) 109.8989 estimate D2E/DX2 ! ! A20 A(4,5,11) 110.3529 estimate D2E/DX2 ! ! A21 A(4,5,14) 109.2386 estimate D2E/DX2 ! ! A22 A(6,5,11) 110.8291 estimate D2E/DX2 ! ! A23 A(6,5,14) 110.269 estimate D2E/DX2 ! ! A24 A(11,5,14) 106.1815 estimate D2E/DX2 ! ! A25 A(1,6,5) 109.8991 estimate D2E/DX2 ! ! A26 A(1,6,12) 109.2387 estimate D2E/DX2 ! ! A27 A(1,6,13) 110.3528 estimate D2E/DX2 ! ! A28 A(5,6,12) 110.269 estimate D2E/DX2 ! ! A29 A(5,6,13) 110.829 estimate D2E/DX2 ! ! A30 A(12,6,13) 106.1816 estimate D2E/DX2 ! ! A31 A(4,15,16) 111.7042 estimate D2E/DX2 ! ! A32 A(4,15,18) 109.6787 estimate D2E/DX2 ! ! A33 A(4,15,19) 112.0273 estimate D2E/DX2 ! ! A34 A(16,15,18) 104.9713 estimate D2E/DX2 ! ! A35 A(16,15,19) 103.8858 estimate D2E/DX2 ! ! A36 A(18,15,19) 114.2458 estimate D2E/DX2 ! ! A37 A(15,16,17) 108.8902 estimate D2E/DX2 ! ! A38 A(16,17,20) 109.7314 estimate D2E/DX2 ! ! A39 A(16,17,21) 107.2961 estimate D2E/DX2 ! ! A40 A(16,17,23) 106.279 estimate D2E/DX2 ! ! A41 A(20,17,21) 116.0388 estimate D2E/DX2 ! ! A42 A(20,17,23) 109.7312 estimate D2E/DX2 ! ! A43 A(21,17,23) 107.2962 estimate D2E/DX2 ! ! A44 A(1,18,15) 109.6786 estimate D2E/DX2 ! ! A45 A(1,18,22) 112.0275 estimate D2E/DX2 ! ! A46 A(1,18,23) 111.704 estimate D2E/DX2 ! ! A47 A(15,18,22) 114.2457 estimate D2E/DX2 ! ! A48 A(15,18,23) 104.9713 estimate D2E/DX2 ! ! A49 A(22,18,23) 103.886 estimate D2E/DX2 ! ! A50 A(17,23,18) 108.8904 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 57.654 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -122.3542 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.283 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.7088 estimate D2E/DX2 ! ! D5 D(18,1,2,3) -56.6804 estimate D2E/DX2 ! ! D6 D(18,1,2,8) 123.3115 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -54.7419 estimate D2E/DX2 ! ! D8 D(2,1,6,12) 66.359 estimate D2E/DX2 ! ! D9 D(2,1,6,13) -177.2635 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -178.1197 estimate D2E/DX2 ! ! D11 D(7,1,6,12) -57.0188 estimate D2E/DX2 ! ! D12 D(7,1,6,13) 59.3587 estimate D2E/DX2 ! ! D13 D(18,1,6,5) 61.5525 estimate D2E/DX2 ! ! D14 D(18,1,6,12) -177.3467 estimate D2E/DX2 ! ! D15 D(18,1,6,13) -60.9692 estimate D2E/DX2 ! ! D16 D(2,1,18,15) 53.7617 estimate D2E/DX2 ! ! D17 D(2,1,18,22) -178.275 estimate D2E/DX2 ! ! D18 D(2,1,18,23) -62.1917 estimate D2E/DX2 ! ! D19 D(6,1,18,15) -61.4043 estimate D2E/DX2 ! ! D20 D(6,1,18,22) 66.5589 estimate D2E/DX2 ! ! D21 D(6,1,18,23) -177.3577 estimate D2E/DX2 ! ! D22 D(7,1,18,15) 177.437 estimate D2E/DX2 ! ! D23 D(7,1,18,22) -54.5998 estimate D2E/DX2 ! ! D24 D(7,1,18,23) 61.4836 estimate D2E/DX2 ! ! D25 D(1,2,3,4) -0.0006 estimate D2E/DX2 ! ! D26 D(1,2,3,9) 179.9911 estimate D2E/DX2 ! ! D27 D(8,2,3,4) -179.9917 estimate D2E/DX2 ! ! D28 D(8,2,3,9) 0.0 estimate D2E/DX2 ! ! D29 D(2,3,4,5) -57.6537 estimate D2E/DX2 ! ! D30 D(2,3,4,10) 179.2834 estimate D2E/DX2 ! ! D31 D(2,3,4,15) 56.6804 estimate D2E/DX2 ! ! D32 D(9,3,4,5) 122.3539 estimate D2E/DX2 ! ! D33 D(9,3,4,10) -0.709 estimate D2E/DX2 ! ! D34 D(9,3,4,15) -123.312 estimate D2E/DX2 ! ! D35 D(3,4,5,6) 54.7441 estimate D2E/DX2 ! ! D36 D(3,4,5,11) 177.2659 estimate D2E/DX2 ! ! D37 D(3,4,5,14) -66.3566 estimate D2E/DX2 ! ! D38 D(10,4,5,6) 178.1216 estimate D2E/DX2 ! ! D39 D(10,4,5,11) -59.3566 estimate D2E/DX2 ! ! D40 D(10,4,5,14) 57.0209 estimate D2E/DX2 ! ! D41 D(15,4,5,6) -61.5506 estimate D2E/DX2 ! ! D42 D(15,4,5,11) 60.9712 estimate D2E/DX2 ! ! D43 D(15,4,5,14) 177.3487 estimate D2E/DX2 ! ! D44 D(3,4,15,16) 62.1948 estimate D2E/DX2 ! ! D45 D(3,4,15,18) -53.7588 estimate D2E/DX2 ! ! D46 D(3,4,15,19) 178.278 estimate D2E/DX2 ! ! D47 D(5,4,15,16) 177.3604 estimate D2E/DX2 ! ! D48 D(5,4,15,18) 61.4069 estimate D2E/DX2 ! ! D49 D(5,4,15,19) -66.5564 estimate D2E/DX2 ! ! D50 D(10,4,15,16) -61.4808 estimate D2E/DX2 ! ! D51 D(10,4,15,18) -177.4344 estimate D2E/DX2 ! ! D52 D(10,4,15,19) 54.6024 estimate D2E/DX2 ! ! D53 D(4,5,6,1) -0.0016 estimate D2E/DX2 ! ! D54 D(4,5,6,12) -120.4816 estimate D2E/DX2 ! ! D55 D(4,5,6,13) 122.2379 estimate D2E/DX2 ! ! D56 D(11,5,6,1) -122.2413 estimate D2E/DX2 ! ! D57 D(11,5,6,12) 117.2787 estimate D2E/DX2 ! ! D58 D(11,5,6,13) -0.0018 estimate D2E/DX2 ! ! D59 D(14,5,6,1) 120.4781 estimate D2E/DX2 ! ! D60 D(14,5,6,12) -0.0019 estimate D2E/DX2 ! ! D61 D(14,5,6,13) -117.2824 estimate D2E/DX2 ! ! D62 D(4,15,16,17) -103.9979 estimate D2E/DX2 ! ! D63 D(18,15,16,17) 14.793 estimate D2E/DX2 ! ! D64 D(19,15,16,17) 135.057 estimate D2E/DX2 ! ! D65 D(4,15,18,1) -0.002 estimate D2E/DX2 ! ! D66 D(4,15,18,22) -126.7228 estimate D2E/DX2 ! ! D67 D(4,15,18,23) 120.1426 estimate D2E/DX2 ! ! D68 D(16,15,18,1) -120.1469 estimate D2E/DX2 ! ! D69 D(16,15,18,22) 113.1323 estimate D2E/DX2 ! ! D70 D(16,15,18,23) -0.0023 estimate D2E/DX2 ! ! D71 D(19,15,18,1) 126.7187 estimate D2E/DX2 ! ! D72 D(19,15,18,22) -0.0021 estimate D2E/DX2 ! ! D73 D(19,15,18,23) -113.1367 estimate D2E/DX2 ! ! D74 D(15,16,17,20) 94.3029 estimate D2E/DX2 ! ! D75 D(15,16,17,21) -138.8174 estimate D2E/DX2 ! ! D76 D(15,16,17,23) -24.2772 estimate D2E/DX2 ! ! D77 D(16,17,23,18) 24.2756 estimate D2E/DX2 ! ! D78 D(20,17,23,18) -94.3046 estimate D2E/DX2 ! ! D79 D(21,17,23,18) 138.8158 estimate D2E/DX2 ! ! D80 D(1,18,23,17) 104.0015 estimate D2E/DX2 ! ! D81 D(15,18,23,17) -14.7892 estimate D2E/DX2 ! ! D82 D(22,18,23,17) -135.0532 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.765602 -1.302340 0.094090 2 6 0 0.649388 -0.670809 1.465548 3 6 0 0.649284 0.670545 1.465701 4 6 0 0.765414 1.302411 0.094390 5 6 0 2.078374 0.773481 -0.548170 6 6 0 2.078474 -0.773070 -0.548370 7 1 0 0.748941 -2.408411 0.139712 8 1 0 0.575998 -1.309804 2.330873 9 1 0 0.575795 1.309330 2.331173 10 1 0 0.748588 2.408468 0.140268 11 1 0 2.189026 1.165739 -1.572840 12 1 0 2.943021 -1.155702 0.022564 13 1 0 2.189145 -1.165046 -1.573146 14 1 0 2.942853 1.156077 0.022891 15 6 0 -0.390689 0.779368 -0.801468 16 8 0 -1.683357 1.152279 -0.276921 17 6 0 -2.285268 -0.000165 0.342712 18 6 0 -0.390595 -0.779260 -0.801623 19 1 0 -0.372255 1.233702 -1.809809 20 1 0 -2.064489 -0.000235 1.420036 21 1 0 -3.349377 -0.000215 0.068359 22 1 0 -0.372144 -1.233389 -1.810056 23 8 0 -1.683199 -1.152433 -0.277098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514343 0.000000 3 C 2.405644 1.341354 0.000000 4 C 2.604751 2.405646 1.514343 0.000000 5 C 2.538681 2.860600 2.471552 1.554514 0.000000 6 C 1.554514 2.471560 2.860610 2.538678 1.546551 7 H 1.107137 2.187924 3.353826 3.711135 3.516392 8 H 2.244817 1.078187 2.162331 3.444039 3.858251 9 H 3.444036 2.162330 1.078188 2.244817 3.291731 10 H 3.711134 3.353827 2.187924 1.107136 2.217084 11 H 3.300940 3.869780 3.442202 2.196590 1.102751 12 H 2.183523 2.752831 3.267882 3.284730 2.189771 13 H 2.196588 3.442206 3.869775 3.300914 2.195617 14 H 3.284708 3.267836 2.752799 2.183522 1.104452 15 C 2.544119 2.885158 2.496686 1.553290 2.482029 16 O 3.487148 3.435338 2.951273 2.481308 3.790473 17 C 3.326452 3.212901 3.212873 3.326414 4.520351 18 C 1.553289 2.496676 2.885141 2.544121 2.927636 19 H 3.369133 3.924141 3.477018 2.219231 2.794480 20 H 3.385709 2.795866 2.795817 3.385642 4.651428 21 H 4.316161 4.288584 4.288563 4.316135 5.517173 22 H 2.219232 3.477011 3.924139 3.369159 3.409534 23 O 2.481306 2.951227 3.435269 3.487115 4.234626 6 7 8 9 10 6 C 0.000000 7 H 2.217083 0.000000 8 H 3.291741 2.457241 0.000000 9 H 3.858264 4.319037 2.619134 0.000000 10 H 3.516391 4.816879 4.319037 2.457240 0.000000 11 H 2.195619 4.216779 4.895830 4.226636 2.560073 12 H 1.104452 2.529227 3.309809 4.124296 4.187206 13 H 1.102751 2.560083 4.226649 4.895829 4.216752 14 H 2.189771 4.187179 4.124240 3.309776 2.529241 15 C 2.927608 3.513760 3.887246 3.320902 2.199724 16 O 4.234622 4.332225 4.238765 3.454068 2.768829 17 C 4.520360 3.879083 3.722201 3.722155 3.879018 18 C 2.482031 2.199724 3.320890 3.887226 3.513760 19 H 3.409463 4.280502 4.951147 4.248794 2.537551 20 H 4.651456 3.918409 3.084926 3.084839 3.918298 21 H 5.517176 4.754020 4.716202 4.716165 4.753971 22 H 2.794508 2.537539 4.248777 4.951140 4.280529 23 O 3.790473 2.768847 3.454019 4.238680 4.332182 11 12 13 14 15 11 H 0.000000 12 H 2.915975 0.000000 13 H 2.330785 1.764853 0.000000 14 H 1.764853 2.311779 2.915994 0.000000 15 C 2.720152 3.941719 3.321412 3.454559 0.000000 16 O 4.083496 5.178788 4.695366 4.635916 1.444023 17 C 5.004796 5.364025 5.004781 5.363994 2.346540 18 C 3.321482 3.454561 2.720135 3.941729 1.558628 19 H 2.573117 4.478604 3.517211 3.788767 1.106124 20 H 5.330027 5.325710 5.330040 5.325650 2.888679 21 H 5.892953 6.397775 5.892928 6.397752 3.180909 22 H 3.517340 3.788780 2.573130 4.478666 2.251396 23 O 4.695423 4.635916 4.083497 5.178761 2.382730 16 17 18 19 20 16 O 0.000000 17 C 1.440267 0.000000 18 C 2.382727 2.346546 0.000000 19 H 2.018753 3.132953 2.251398 0.000000 20 H 2.086436 1.099714 2.888697 3.849436 0.000000 21 H 2.055014 1.098907 3.180907 3.730057 1.864931 22 H 3.124291 3.132937 1.106124 2.467091 3.849441 23 O 2.304712 1.440268 1.444026 3.124327 2.086434 21 22 23 21 H 0.000000 22 H 3.730024 0.000000 23 O 2.055017 2.018757 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724337 -1.302378 0.099122 2 6 0 0.602198 -0.670725 1.470009 3 6 0 0.602174 0.670629 1.470048 4 6 0 0.724305 1.302373 0.099202 5 6 0 2.040015 0.773310 -0.537598 6 6 0 2.040022 -0.773241 -0.537667 7 1 0 0.707411 -2.408444 0.144765 8 1 0 0.525007 -1.309642 2.335060 9 1 0 0.524961 1.309492 2.335139 10 1 0 0.707346 2.408435 0.144914 11 1 0 2.155145 1.165475 -1.561810 12 1 0 2.902055 -1.155877 0.037053 13 1 0 2.155125 -1.165310 -1.561919 14 1 0 2.902025 1.155902 0.037185 15 6 0 -0.427923 0.779323 -0.801631 16 8 0 -1.722838 1.152356 -0.282741 17 6 0 -2.327507 0.000000 0.334365 18 6 0 -0.427923 -0.779305 -0.801654 19 1 0 -0.405077 1.233571 -1.809920 20 1 0 -2.111415 0.000008 1.412639 21 1 0 -3.390413 -0.000009 0.055387 22 1 0 -0.405114 -1.233520 -1.809959 23 8 0 -1.722818 -1.152356 -0.282724 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0267787 1.1684719 1.0611052 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.368798410587 -2.461138351652 0.187314040432 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.368798410587 -2.461138351652 0.187314040432 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.368798410587 -2.461138351652 0.187314040432 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.368798410587 -2.461138351652 0.187314040432 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.137989521215 -1.267485738669 2.777914078188 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 1.137989521215 -1.267485738669 2.777914078188 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 1.137989521215 -1.267485738669 2.777914078188 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.137989521215 -1.267485738669 2.777914078188 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.137944434421 1.267305991182 2.777988978825 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 1.137944434421 1.267305991182 2.777988978825 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 1.137944434421 1.267305991182 2.777988978825 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.137944434421 1.267305991182 2.777988978825 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.368737205821 2.461127725479 0.187465068483 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.368737205821 2.461127725479 0.187465068483 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.368737205821 2.461127725479 0.187465068483 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.368737205821 2.461127725479 0.187465068483 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.855068715142 1.461343799628 -1.015912211843 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 3.855068715142 1.461343799628 -1.015912211843 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 3.855068715142 1.461343799628 -1.015912211843 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.855068715142 1.461343799628 -1.015912211843 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 3.855083269642 -1.461214068482 -1.016043320813 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 3.855083269642 -1.461214068482 -1.016043320813 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 3.855083269642 -1.461214068482 -1.016043320813 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 3.855083269642 -1.461214068482 -1.016043320813 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 1.336813157959 -4.551300449192 0.273565338830 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 1.336813157959 -4.551300449192 0.273565338830 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 0.992120109300 -2.474864903680 4.412624424592 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 0.992120109300 -2.474864903680 4.412624424592 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 0.992032196275 2.474581105971 4.412773041463 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 0.992032196275 2.474581105971 4.412773041463 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 1.336689876967 4.551281755949 0.273846891580 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 1.336689876967 4.551281755949 0.273846891580 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 4.072633796708 2.202427968425 -2.951392663831 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 4.072633796708 2.202427968425 -2.951392663831 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 5.484089556116 -2.184290474989 0.070020833538 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 5.484089556116 -2.184290474989 0.070020833538 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 4.072595849289 -2.202117394908 -2.951599177109 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 4.072595849289 -2.202117394908 -2.951599177109 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 5.484032571611 2.184338762549 0.070269651319 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 5.484032571611 2.184338762549 0.070269651319 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -0.808657837710 1.472707568344 -1.514862507479 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -0.808657837710 1.472707568344 -1.514862507479 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -0.808657837710 1.472707568344 -1.514862507479 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -0.808657837710 1.472707568344 -1.514862507479 0.8000000000D+00 0.1000000000D+01 Atom O16 Shell 45 S 6 bf 122 - 122 -3.255691353091 2.177637187606 -0.534303796073 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 O16 Shell 46 SP 3 bf 123 - 126 -3.255691353091 2.177637187606 -0.534303796073 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 O16 Shell 47 SP 1 bf 127 - 130 -3.255691353091 2.177637187606 -0.534303796073 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 48 D 1 bf 131 - 136 -3.255691353091 2.177637187606 -0.534303796073 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -4.398350693746 0.000000631771 0.631858792798 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -4.398350693746 0.000000631771 0.631858792798 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -4.398350693746 0.000000631771 0.631858792798 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -4.398350693746 0.000000631771 0.631858792798 0.8000000000D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 -0.808656366106 -1.472672514292 -1.514906707788 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 C18 Shell 54 SP 3 bf 153 - 156 -0.808656366106 -1.472672514292 -1.514906707788 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 C18 Shell 55 SP 1 bf 157 - 160 -0.808656366106 -1.472672514292 -1.514906707788 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 -0.808656366106 -1.472672514292 -1.514906707788 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -0.765484992641 2.331111415698 -3.420253608312 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 -0.765484992641 2.331111415698 -3.420253608312 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -3.989995924319 0.000015272711 2.669501160721 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -3.989995924319 0.000015272711 2.669501160721 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 -6.406951717938 -0.000017230174 0.104667134786 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 -6.406951717938 -0.000017230174 0.104667134786 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 63 S 3 bf 173 - 173 -0.765554059690 -2.331014946204 -3.420327012257 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 64 S 1 bf 174 - 174 -0.765554059690 -2.331014946204 -3.420327012257 0.1612777588D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.255653693813 -2.177637330357 -0.534270363945 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.255653693813 -2.177637330357 -0.534270363945 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.255653693813 -2.177637330357 -0.534270363945 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.255653693813 -2.177637330357 -0.534270363945 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.3208996469 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= 8.89D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580885364 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0096 ********************************************************************** 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 -- -19.14342 -19.14341 -10.27084 -10.23984 -10.23966 Alpha occ. eigenvalues -- -10.19463 -10.19460 -10.18921 -10.18902 -10.18417 Alpha occ. eigenvalues -- -10.18333 -1.06213 -0.97497 -0.86205 -0.74931 Alpha occ. eigenvalues -- -0.74898 -0.74083 -0.63563 -0.60867 -0.59304 Alpha occ. eigenvalues -- -0.59198 -0.52567 -0.49640 -0.49606 -0.47689 Alpha occ. eigenvalues -- -0.46104 -0.43033 -0.42455 -0.41245 -0.39978 Alpha occ. eigenvalues -- -0.38817 -0.38000 -0.37525 -0.34913 -0.34164 Alpha occ. eigenvalues -- -0.31704 -0.30652 -0.30442 -0.26324 -0.25404 Alpha occ. eigenvalues -- -0.23235 Alpha virt. eigenvalues -- 0.01468 0.07639 0.09035 0.11844 0.12077 Alpha virt. eigenvalues -- 0.13777 0.13863 0.14086 0.15927 0.16032 Alpha virt. eigenvalues -- 0.16431 0.18113 0.18330 0.19331 0.20293 Alpha virt. eigenvalues -- 0.20966 0.22028 0.22515 0.23251 0.23916 Alpha virt. eigenvalues -- 0.25366 0.28706 0.30590 0.34318 0.40802 Alpha virt. eigenvalues -- 0.41242 0.48272 0.50674 0.52665 0.53342 Alpha virt. eigenvalues -- 0.53512 0.56044 0.56510 0.58060 0.59860 Alpha virt. eigenvalues -- 0.60460 0.61545 0.63616 0.64232 0.65557 Alpha virt. eigenvalues -- 0.68553 0.68664 0.70677 0.73108 0.74867 Alpha virt. eigenvalues -- 0.79250 0.80392 0.81909 0.82142 0.84062 Alpha virt. eigenvalues -- 0.84230 0.85033 0.85248 0.85973 0.86771 Alpha virt. eigenvalues -- 0.88533 0.89105 0.90073 0.91519 0.93323 Alpha virt. eigenvalues -- 0.94716 0.95287 0.97202 0.98266 1.01669 Alpha virt. eigenvalues -- 1.06267 1.10862 1.11563 1.14425 1.17304 Alpha virt. eigenvalues -- 1.19074 1.21368 1.26268 1.28329 1.30322 Alpha virt. eigenvalues -- 1.39397 1.39411 1.47843 1.49006 1.50906 Alpha virt. eigenvalues -- 1.58489 1.62197 1.64351 1.68467 1.70447 Alpha virt. eigenvalues -- 1.70814 1.71069 1.74883 1.75288 1.76005 Alpha virt. eigenvalues -- 1.80424 1.82672 1.83051 1.86328 1.86750 Alpha virt. eigenvalues -- 1.92178 1.95442 1.96235 1.96547 1.98436 Alpha virt. eigenvalues -- 2.02636 2.03304 2.05961 2.06027 2.10102 Alpha virt. eigenvalues -- 2.10363 2.13484 2.20943 2.21951 2.22763 Alpha virt. eigenvalues -- 2.24034 2.27063 2.28972 2.30037 2.36045 Alpha virt. eigenvalues -- 2.39336 2.40487 2.43587 2.43836 2.46782 Alpha virt. eigenvalues -- 2.47802 2.54196 2.59407 2.61406 2.65755 Alpha virt. eigenvalues -- 2.66275 2.69367 2.69569 2.70079 2.74803 Alpha virt. eigenvalues -- 2.77572 2.84212 2.86888 2.89192 2.92689 Alpha virt. eigenvalues -- 2.97424 3.13486 4.00051 4.17339 4.18038 Alpha virt. eigenvalues -- 4.26846 4.30003 4.42922 4.43128 4.56417 Alpha virt. eigenvalues -- 4.56631 4.71885 4.98219 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14342 -19.14341 -10.27084 -10.23984 -10.23966 1 1 C 1S -0.00001 0.00001 0.00005 0.00134 0.00132 2 2S -0.00005 0.00007 0.00020 -0.00023 -0.00047 3 2PX 0.00004 -0.00005 0.00003 0.00007 -0.00021 4 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 5 2PZ -0.00002 0.00001 0.00000 -0.00001 -0.00030 6 3S -0.00014 -0.00002 -0.00135 0.00342 0.00606 7 3PX -0.00019 0.00035 0.00021 -0.00181 -0.00276 8 3PY 0.00001 -0.00016 -0.00074 0.00048 0.00162 9 3PZ 0.00006 -0.00025 -0.00046 -0.00055 -0.00019 10 4XX -0.00002 -0.00001 0.00001 -0.00021 -0.00012 11 4YY -0.00003 0.00002 0.00002 -0.00012 -0.00021 12 4ZZ -0.00001 0.00002 0.00004 -0.00025 -0.00026 13 4XY -0.00002 0.00003 0.00003 -0.00002 -0.00008 14 4XZ 0.00002 -0.00001 0.00003 -0.00006 -0.00006 15 4YZ -0.00001 0.00000 -0.00003 0.00003 0.00002 16 2 C 1S -0.00001 -0.00001 -0.00006 -0.00012 -0.00021 17 2S -0.00002 -0.00006 -0.00013 -0.00027 -0.00058 18 2PX 0.00003 -0.00002 0.00006 0.00001 -0.00004 19 2PY 0.00000 -0.00004 -0.00004 -0.00007 0.00006 20 2PZ 0.00002 0.00000 0.00002 0.00016 0.00024 21 3S 0.00019 0.00022 0.00100 -0.00004 0.00294 22 3PX -0.00003 -0.00003 -0.00004 0.00002 -0.00005 23 3PY 0.00007 0.00006 -0.00010 0.00043 0.00226 24 3PZ -0.00006 -0.00019 -0.00052 -0.00039 -0.00102 25 4XX -0.00004 -0.00001 -0.00011 -0.00009 -0.00016 26 4YY -0.00004 0.00001 -0.00005 -0.00009 -0.00020 27 4ZZ -0.00003 0.00000 -0.00002 -0.00008 -0.00015 28 4XY -0.00002 0.00001 0.00001 -0.00006 -0.00009 29 4XZ -0.00001 0.00002 -0.00001 0.00008 0.00011 30 4YZ 0.00000 0.00001 0.00003 0.00003 -0.00008 31 3 C 1S 0.00001 -0.00001 -0.00006 -0.00012 0.00021 32 2S 0.00001 -0.00006 -0.00013 -0.00027 0.00058 33 2PX -0.00004 -0.00002 0.00006 0.00001 0.00004 34 2PY 0.00001 0.00004 0.00004 0.00007 0.00006 35 2PZ -0.00002 0.00000 0.00002 0.00016 -0.00024 36 3S -0.00015 0.00025 0.00100 -0.00004 -0.00294 37 3PX 0.00003 -0.00003 -0.00004 0.00002 0.00005 38 3PY 0.00006 -0.00007 0.00010 -0.00043 0.00226 39 3PZ 0.00002 -0.00019 -0.00052 -0.00039 0.00102 40 4XX 0.00004 -0.00002 -0.00011 -0.00009 0.00016 41 4YY 0.00004 0.00000 -0.00005 -0.00009 0.00020 42 4ZZ 0.00003 -0.00001 -0.00002 -0.00008 0.00015 43 4XY -0.00002 0.00000 -0.00001 0.00006 -0.00009 44 4XZ 0.00001 0.00002 -0.00001 0.00008 -0.00011 45 4YZ 0.00000 -0.00001 -0.00003 -0.00003 -0.00008 46 4 C 1S 0.00001 0.00001 0.00005 0.00134 -0.00132 47 2S 0.00007 0.00006 0.00020 -0.00023 0.00047 48 2PX -0.00005 -0.00004 0.00003 0.00007 0.00021 49 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 50 2PZ 0.00002 0.00001 0.00000 -0.00001 0.00030 51 3S 0.00013 -0.00005 -0.00135 0.00343 -0.00606 52 3PX 0.00025 0.00031 0.00021 -0.00181 0.00276 53 3PY 0.00004 0.00016 0.00074 -0.00048 0.00162 54 3PZ -0.00010 -0.00024 -0.00046 -0.00055 0.00019 55 4XX 0.00002 -0.00001 0.00001 -0.00021 0.00012 56 4YY 0.00003 0.00001 0.00002 -0.00012 0.00021 57 4ZZ 0.00002 0.00002 0.00004 -0.00025 0.00026 58 4XY -0.00002 -0.00003 -0.00003 0.00002 -0.00008 59 4XZ -0.00002 0.00000 0.00003 -0.00006 0.00006 60 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 61 5 C 1S 0.00003 0.00002 -0.00001 -0.00007 0.00007 62 2S 0.00012 0.00008 -0.00005 -0.00016 0.00019 63 2PX -0.00003 -0.00002 0.00000 0.00010 -0.00014 64 2PY 0.00001 -0.00002 0.00002 0.00002 0.00004 65 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00002 66 3S -0.00070 -0.00041 0.00020 0.00045 -0.00043 67 3PX 0.00046 0.00021 -0.00024 -0.00041 0.00083 68 3PY 0.00007 -0.00008 -0.00011 0.00009 -0.00040 69 3PZ 0.00012 0.00000 -0.00002 -0.00040 0.00080 70 4XX 0.00001 0.00001 0.00003 0.00001 0.00000 71 4YY 0.00003 0.00004 -0.00002 -0.00005 0.00008 72 4ZZ 0.00004 0.00004 -0.00001 -0.00005 0.00008 73 4XY 0.00000 0.00002 0.00001 -0.00002 -0.00003 74 4XZ 0.00001 0.00000 -0.00002 0.00004 -0.00005 75 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 76 6 C 1S -0.00002 0.00003 -0.00001 -0.00007 -0.00007 77 2S -0.00010 0.00011 -0.00005 -0.00016 -0.00019 78 2PX 0.00003 -0.00003 0.00000 0.00010 0.00014 79 2PY 0.00001 0.00002 -0.00002 -0.00002 0.00004 80 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00002 81 3S 0.00061 -0.00054 0.00020 0.00045 0.00043 82 3PX -0.00041 0.00030 -0.00024 -0.00041 -0.00083 83 3PY 0.00009 0.00007 0.00011 -0.00009 -0.00040 84 3PZ -0.00011 0.00003 -0.00002 -0.00039 -0.00080 85 4XX -0.00001 0.00002 0.00003 0.00001 0.00000 86 4YY -0.00002 0.00004 -0.00002 -0.00005 -0.00008 87 4ZZ -0.00003 0.00005 -0.00001 -0.00005 -0.00008 88 4XY 0.00000 -0.00002 -0.00001 0.00002 -0.00003 89 4XZ -0.00001 0.00001 -0.00002 0.00004 0.00005 90 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 91 7 H 1S -0.00001 0.00001 0.00001 -0.00017 -0.00015 92 2S 0.00002 -0.00006 -0.00021 0.00004 0.00002 93 8 H 1S 0.00000 0.00000 0.00001 0.00009 0.00009 94 2S 0.00000 0.00009 0.00000 0.00027 0.00062 95 9 H 1S 0.00000 0.00000 0.00001 0.00009 -0.00009 96 2S 0.00002 0.00009 0.00000 0.00027 -0.00062 97 10 H 1S 0.00001 0.00001 0.00001 -0.00017 0.00015 98 2S -0.00004 -0.00006 -0.00021 0.00004 -0.00002 99 11 H 1S 0.00006 0.00003 -0.00003 -0.00005 0.00010 100 2S 0.00004 0.00003 0.00000 -0.00036 0.00049 101 12 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 102 2S 0.00012 -0.00007 0.00009 0.00041 0.00059 103 13 H 1S -0.00006 0.00004 -0.00003 -0.00005 -0.00010 104 2S -0.00003 0.00004 0.00000 -0.00036 -0.00049 105 14 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 106 2S -0.00014 -0.00005 0.00009 0.00041 -0.00059 107 15 C 1S 0.00001 -0.00001 -0.00021 0.70270 -0.70213 108 2S 0.00010 0.00013 -0.00042 0.03508 -0.03641 109 2PX -0.00026 -0.00017 0.00001 -0.00037 0.00025 110 2PY 0.00010 0.00008 0.00015 -0.00010 -0.00003 111 2PZ 0.00010 0.00005 -0.00003 0.00039 -0.00046 112 3S -0.00164 -0.00096 0.00126 -0.01065 0.02555 113 3PX 0.00139 0.00058 -0.00063 -0.00022 0.00000 114 3PY -0.00031 -0.00035 -0.00049 -0.00072 -0.00484 115 3PZ -0.00040 -0.00002 0.00087 -0.00158 0.00468 116 4XX 0.00021 0.00012 0.00008 -0.00614 0.00585 117 4YY 0.00010 0.00000 -0.00008 -0.00640 0.00577 118 4ZZ 0.00005 0.00002 -0.00008 -0.00607 0.00569 119 4XY -0.00007 -0.00007 0.00004 -0.00005 -0.00001 120 4XZ -0.00006 -0.00004 -0.00013 -0.00006 0.00004 121 4YZ 0.00003 0.00004 -0.00001 -0.00012 -0.00001 122 16 O 1S 0.76666 0.63065 -0.00010 -0.00007 0.00018 123 2S 0.01982 0.01636 -0.00015 -0.00012 0.00066 124 2PX 0.00026 0.00022 0.00009 -0.00008 0.00006 125 2PY -0.00062 -0.00048 0.00002 0.00000 -0.00002 126 2PZ 0.00008 0.00008 -0.00005 0.00006 0.00001 127 3S 0.01015 0.00832 0.00201 0.00123 -0.00547 128 3PX 0.00038 0.00015 -0.00064 0.00060 -0.00151 129 3PY -0.00025 -0.00038 -0.00003 0.00034 0.00063 130 3PZ -0.00008 -0.00006 0.00033 -0.00035 0.00000 131 4XX -0.00636 -0.00521 -0.00025 -0.00036 0.00055 132 4YY -0.00635 -0.00530 -0.00052 -0.00004 0.00048 133 4ZZ -0.00634 -0.00520 -0.00010 -0.00017 0.00041 134 4XY -0.00001 0.00001 -0.00016 0.00008 -0.00009 135 4XZ 0.00001 0.00004 0.00016 0.00020 -0.00026 136 4YZ 0.00003 0.00002 0.00023 0.00000 0.00009 137 17 C 1S 0.00000 0.00003 0.99308 0.00008 0.00000 138 2S 0.00003 0.00033 0.04860 -0.00070 0.00000 139 2PX 0.00002 0.00017 0.00070 -0.00006 0.00000 140 2PY 0.00041 -0.00004 0.00000 0.00000 0.00018 141 2PZ -0.00002 -0.00021 -0.00055 -0.00008 0.00000 142 3S -0.00028 -0.00292 -0.01440 0.00286 0.00000 143 3PX -0.00006 -0.00057 -0.00115 0.00175 0.00000 144 3PY -0.00110 0.00011 0.00000 0.00000 0.00002 145 3PZ 0.00008 0.00078 0.00023 -0.00023 0.00000 146 4XX 0.00001 0.00012 -0.00870 0.00004 0.00000 147 4YY 0.00004 0.00041 -0.00876 -0.00007 0.00000 148 4ZZ 0.00001 0.00013 -0.00873 -0.00012 0.00000 149 4XY 0.00014 -0.00001 0.00000 0.00000 0.00001 150 4XZ -0.00001 -0.00009 0.00003 -0.00019 0.00000 151 4YZ -0.00018 0.00002 0.00000 0.00000 0.00002 152 18 C 1S -0.00001 0.00000 -0.00021 0.70177 0.70305 153 2S -0.00007 0.00015 -0.00042 0.03504 0.03646 154 2PX 0.00022 -0.00022 0.00001 -0.00037 -0.00025 155 2PY 0.00008 -0.00010 -0.00015 0.00010 -0.00003 156 2PZ -0.00009 0.00007 -0.00003 0.00038 0.00046 157 3S 0.00143 -0.00126 0.00126 -0.01062 -0.02556 158 3PX -0.00125 0.00084 -0.00063 -0.00022 0.00000 159 3PY -0.00023 0.00040 0.00048 0.00073 -0.00484 160 3PZ 0.00039 -0.00009 0.00087 -0.00158 -0.00468 161 4XX -0.00018 0.00015 0.00008 -0.00613 -0.00585 162 4YY -0.00010 0.00002 -0.00008 -0.00639 -0.00578 163 4ZZ -0.00005 0.00003 -0.00008 -0.00607 -0.00569 164 4XY -0.00005 0.00008 -0.00004 0.00005 -0.00001 165 4XZ 0.00005 -0.00006 -0.00013 -0.00006 -0.00004 166 4YZ 0.00002 -0.00005 0.00001 0.00012 -0.00001 167 19 H 1S 0.00008 0.00007 0.00005 -0.00019 -0.00013 168 2S 0.00001 0.00010 0.00024 0.00151 -0.00098 169 20 H 1S 0.00001 0.00015 -0.00003 -0.00020 0.00000 170 2S 0.00000 -0.00004 0.00288 -0.00057 0.00000 171 21 H 1S 0.00002 0.00018 -0.00020 0.00000 0.00000 172 2S 0.00001 0.00011 0.00232 0.00037 0.00000 173 22 H 1S -0.00007 0.00009 0.00005 -0.00019 0.00013 174 2S 0.00001 0.00010 0.00024 0.00150 0.00098 175 23 O 1S -0.63065 0.76666 -0.00010 -0.00007 -0.00018 176 2S -0.01630 0.01988 -0.00015 -0.00012 -0.00066 177 2PX -0.00022 0.00026 0.00009 -0.00008 -0.00006 178 2PY -0.00051 0.00059 -0.00002 0.00000 -0.00002 179 2PZ -0.00006 0.00010 -0.00005 0.00006 -0.00001 180 3S -0.00836 0.01012 0.00201 0.00122 0.00548 181 3PX -0.00034 0.00022 -0.00064 0.00060 0.00151 182 3PY -0.00017 0.00042 0.00003 -0.00034 0.00063 183 3PZ 0.00007 -0.00007 0.00033 -0.00035 0.00000 184 4XX 0.00524 -0.00634 -0.00025 -0.00036 -0.00056 185 4YY 0.00521 -0.00642 -0.00052 -0.00004 -0.00048 186 4ZZ 0.00522 -0.00633 -0.00010 -0.00017 -0.00041 187 4XY -0.00001 -0.00001 0.00016 -0.00008 -0.00009 188 4XZ 0.00000 0.00004 0.00016 0.00020 0.00026 189 4YZ 0.00003 -0.00002 -0.00023 0.00000 0.00009 6 7 8 9 10 O O O O O Eigenvalues -- -10.19463 -10.19460 -10.18921 -10.18902 -10.18417 1 1 C 1S 0.70451 0.70014 -0.01228 0.01206 -0.00835 2 2S 0.03804 0.03539 -0.00074 0.00073 -0.00038 3 2PX 0.00011 0.00001 -0.00008 -0.00011 0.00003 4 2PY 0.00083 0.00022 -0.00002 -0.00002 0.00002 5 2PZ -0.00004 0.00002 0.00001 0.00014 -0.00006 6 3S -0.03020 -0.01473 0.00260 -0.00353 0.00122 7 3PX 0.00064 0.00028 0.00121 -0.00118 -0.00032 8 3PY -0.00984 -0.00128 0.00001 -0.00031 0.00000 9 3PZ 0.00006 0.00000 -0.00065 0.00058 0.00120 10 4XX -0.00584 -0.00629 -0.00010 0.00008 -0.00001 11 4YY -0.00557 -0.00601 0.00005 0.00003 0.00010 12 4ZZ -0.00572 -0.00623 -0.00005 0.00003 -0.00014 13 4XY 0.00005 0.00002 -0.00004 0.00004 -0.00002 14 4XZ -0.00001 0.00000 0.00006 -0.00008 0.00000 15 4YZ -0.00005 -0.00001 0.00001 -0.00001 -0.00003 16 2 C 1S 0.00787 0.00820 -0.00114 0.00092 0.70193 17 2S 0.00022 0.00019 -0.00037 0.00049 0.03498 18 2PX 0.00004 0.00003 -0.00004 0.00000 -0.00007 19 2PY 0.00007 0.00000 -0.00009 -0.00004 -0.00011 20 2PZ -0.00024 0.00001 0.00012 -0.00014 -0.00031 21 3S 0.01082 0.00319 0.00054 -0.00294 -0.00752 22 3PX 0.00053 0.00005 0.00013 -0.00025 0.00014 23 3PY 0.00116 -0.00057 0.00034 -0.00152 0.00036 24 3PZ -0.00628 -0.00144 -0.00060 0.00138 0.00132 25 4XX -0.00013 -0.00022 -0.00009 0.00009 -0.00664 26 4YY -0.00011 -0.00011 -0.00008 0.00013 -0.00652 27 4ZZ -0.00008 -0.00020 -0.00007 0.00007 -0.00655 28 4XY 0.00002 0.00003 0.00004 -0.00005 0.00000 29 4XZ -0.00002 0.00000 -0.00008 0.00008 -0.00004 30 4YZ -0.00012 -0.00017 0.00004 0.00003 -0.00014 31 3 C 1S -0.00782 0.00824 -0.00114 -0.00093 0.70183 32 2S -0.00021 0.00019 -0.00037 -0.00049 0.03497 33 2PX -0.00004 0.00003 -0.00004 0.00000 -0.00007 34 2PY 0.00007 0.00000 0.00009 -0.00004 0.00011 35 2PZ 0.00024 0.00001 0.00011 0.00014 -0.00031 36 3S -0.01080 0.00325 0.00053 0.00294 -0.00752 37 3PX -0.00053 0.00005 0.00013 0.00025 0.00014 38 3PY 0.00116 0.00056 -0.00034 -0.00152 -0.00037 39 3PZ 0.00627 -0.00147 -0.00060 -0.00138 0.00132 40 4XX 0.00012 -0.00022 -0.00009 -0.00009 -0.00664 41 4YY 0.00010 -0.00011 -0.00008 -0.00013 -0.00652 42 4ZZ 0.00008 -0.00020 -0.00007 -0.00007 -0.00655 43 4XY 0.00002 -0.00003 -0.00004 -0.00005 0.00000 44 4XZ 0.00002 0.00000 -0.00008 -0.00008 -0.00004 45 4YZ -0.00011 0.00017 -0.00004 0.00003 0.00014 46 4 C 1S -0.70065 0.70401 -0.01227 -0.01208 -0.00835 47 2S -0.03785 0.03560 -0.00074 -0.00073 -0.00038 48 2PX -0.00011 0.00001 -0.00008 0.00011 0.00003 49 2PY 0.00083 -0.00023 0.00002 -0.00002 -0.00002 50 2PZ 0.00004 0.00002 0.00001 -0.00014 -0.00006 51 3S 0.03012 -0.01489 0.00259 0.00354 0.00122 52 3PX -0.00064 0.00029 0.00120 0.00118 -0.00032 53 3PY -0.00983 0.00133 -0.00001 -0.00031 0.00000 54 3PZ -0.00006 0.00000 -0.00064 -0.00059 0.00120 55 4XX 0.00580 -0.00632 -0.00010 -0.00008 -0.00001 56 4YY 0.00553 -0.00604 0.00005 -0.00003 0.00010 57 4ZZ 0.00569 -0.00626 -0.00005 -0.00003 -0.00014 58 4XY 0.00005 -0.00003 0.00004 0.00004 0.00002 59 4XZ 0.00001 0.00000 0.00006 0.00008 0.00000 60 4YZ -0.00005 0.00001 -0.00001 -0.00001 0.00003 61 5 C 1S -0.01184 0.01216 0.70158 0.70269 0.00086 62 2S -0.00002 0.00038 0.03523 0.03602 -0.00030 63 2PX 0.00038 -0.00004 -0.00016 -0.00019 0.00003 64 2PY 0.00008 0.00002 -0.00003 -0.00008 0.00009 65 2PZ -0.00020 0.00002 0.00004 0.00003 -0.00016 66 3S -0.01035 0.00322 -0.00998 -0.01942 0.00095 67 3PX 0.00364 -0.00119 0.00082 0.00159 -0.00043 68 3PY 0.00114 0.00044 -0.00091 0.00307 -0.00011 69 3PZ -0.00145 0.00053 -0.00031 -0.00056 0.00090 70 4XX 0.00015 -0.00030 -0.00638 -0.00610 -0.00007 71 4YY 0.00020 -0.00023 -0.00664 -0.00596 -0.00013 72 4ZZ 0.00017 -0.00026 -0.00628 -0.00603 -0.00007 73 4XY -0.00014 0.00015 0.00007 -0.00003 0.00000 74 4XZ 0.00000 0.00004 0.00007 0.00007 -0.00009 75 4YZ 0.00007 -0.00007 -0.00002 0.00001 0.00002 76 6 C 1S 0.01190 0.01209 0.70244 -0.70184 0.00086 77 2S 0.00002 0.00038 0.03527 -0.03598 -0.00030 78 2PX -0.00038 -0.00004 -0.00016 0.00019 0.00003 79 2PY 0.00008 -0.00002 0.00003 -0.00008 -0.00009 80 2PZ 0.00020 0.00002 0.00004 -0.00003 -0.00016 81 3S 0.01037 0.00316 -0.01000 0.01941 0.00095 82 3PX -0.00365 -0.00117 0.00083 -0.00159 -0.00043 83 3PY 0.00114 -0.00045 0.00090 0.00307 0.00011 84 3PZ 0.00145 0.00052 -0.00031 0.00056 0.00090 85 4XX -0.00015 -0.00030 -0.00638 0.00610 -0.00007 86 4YY -0.00021 -0.00023 -0.00664 0.00595 -0.00013 87 4ZZ -0.00017 -0.00026 -0.00629 0.00602 -0.00007 88 4XY -0.00014 -0.00014 -0.00007 -0.00003 0.00000 89 4XZ 0.00000 0.00004 0.00007 -0.00007 -0.00009 90 4YZ 0.00007 0.00007 0.00002 0.00001 -0.00002 91 7 H 1S -0.00010 0.00000 -0.00015 0.00013 -0.00006 92 2S -0.00026 0.00181 -0.00010 0.00027 -0.00012 93 8 H 1S 0.00002 -0.00016 0.00007 -0.00007 -0.00038 94 2S 0.00121 0.00014 0.00025 -0.00056 0.00116 95 9 H 1S -0.00002 -0.00016 0.00007 0.00007 -0.00038 96 2S -0.00121 0.00015 0.00025 0.00056 0.00116 97 10 H 1S 0.00010 0.00000 -0.00015 -0.00013 -0.00006 98 2S 0.00027 0.00180 -0.00010 -0.00027 -0.00012 99 11 H 1S 0.00036 -0.00012 -0.00009 0.00028 0.00001 100 2S 0.00015 -0.00011 0.00181 0.00191 0.00050 101 12 H 1S -0.00030 -0.00010 -0.00010 -0.00023 -0.00014 102 2S -0.00001 -0.00009 0.00176 -0.00184 -0.00012 103 13 H 1S -0.00036 -0.00011 -0.00009 -0.00028 0.00001 104 2S -0.00015 -0.00011 0.00181 -0.00191 0.00050 105 14 H 1S 0.00030 -0.00011 -0.00010 0.00023 -0.00014 106 2S 0.00001 -0.00009 0.00176 0.00184 -0.00012 107 15 C 1S 0.00167 -0.00157 0.00004 0.00002 0.00001 108 2S 0.00107 -0.00044 -0.00011 -0.00015 -0.00031 109 2PX -0.00027 0.00007 -0.00006 -0.00006 -0.00006 110 2PY 0.00009 0.00008 0.00000 -0.00004 0.00014 111 2PZ -0.00010 -0.00005 0.00006 0.00007 -0.00014 112 3S -0.01356 0.00399 -0.00016 0.00024 0.00109 113 3PX -0.00249 0.00085 0.00083 0.00138 -0.00010 114 3PY 0.00169 0.00043 -0.00020 -0.00037 -0.00012 115 3PZ -0.00458 0.00130 -0.00053 -0.00131 0.00096 116 4XX -0.00004 -0.00016 -0.00003 -0.00003 -0.00004 117 4YY 0.00012 -0.00015 -0.00005 -0.00007 -0.00015 118 4ZZ 0.00016 -0.00021 -0.00008 -0.00008 -0.00004 119 4XY 0.00011 -0.00013 0.00003 -0.00005 -0.00001 120 4XZ 0.00006 -0.00006 0.00006 0.00004 0.00001 121 4YZ 0.00010 -0.00007 -0.00003 0.00000 0.00004 122 16 O 1S -0.00003 -0.00001 -0.00006 -0.00005 0.00008 123 2S -0.00018 -0.00005 -0.00027 -0.00023 0.00040 124 2PX 0.00004 -0.00004 -0.00005 -0.00004 0.00003 125 2PY -0.00001 0.00000 0.00000 -0.00002 -0.00003 126 2PZ -0.00002 -0.00002 0.00001 0.00002 -0.00001 127 3S 0.00173 -0.00004 0.00143 0.00143 -0.00223 128 3PX 0.00096 -0.00018 0.00050 0.00057 -0.00042 129 3PY -0.00032 -0.00005 -0.00011 0.00003 0.00064 130 3PZ 0.00004 0.00022 -0.00011 -0.00014 -0.00019 131 4XX 0.00007 -0.00005 -0.00012 -0.00008 0.00021 132 4YY -0.00003 -0.00008 -0.00020 -0.00017 0.00012 133 4ZZ -0.00010 0.00000 -0.00020 -0.00017 0.00025 134 4XY -0.00009 0.00003 -0.00003 -0.00001 0.00005 135 4XZ -0.00004 0.00005 -0.00001 0.00001 -0.00001 136 4YZ -0.00003 0.00002 0.00000 0.00001 0.00005 137 17 C 1S 0.00000 0.00003 0.00000 0.00000 0.00000 138 2S 0.00000 0.00021 -0.00004 0.00000 -0.00017 139 2PX 0.00000 0.00009 -0.00001 0.00000 -0.00022 140 2PY -0.00009 0.00000 0.00000 0.00002 0.00000 141 2PZ 0.00000 0.00006 0.00003 0.00000 -0.00012 142 3S 0.00000 -0.00093 -0.00005 0.00000 0.00105 143 3PX 0.00000 -0.00089 -0.00011 0.00000 0.00167 144 3PY 0.00028 0.00000 0.00000 0.00014 0.00000 145 3PZ 0.00000 -0.00026 -0.00011 0.00000 -0.00023 146 4XX 0.00000 0.00001 0.00000 0.00000 -0.00014 147 4YY 0.00000 0.00006 0.00003 0.00000 0.00000 148 4ZZ 0.00000 0.00006 -0.00001 0.00000 -0.00001 149 4XY -0.00001 0.00000 0.00000 0.00001 0.00000 150 4XZ 0.00000 0.00003 0.00000 0.00000 -0.00010 151 4YZ -0.00001 0.00000 0.00000 -0.00004 0.00000 152 18 C 1S -0.00168 -0.00156 0.00004 -0.00002 0.00001 153 2S -0.00108 -0.00043 -0.00011 0.00015 -0.00031 154 2PX 0.00027 0.00007 -0.00006 0.00006 -0.00006 155 2PY 0.00009 -0.00008 0.00000 -0.00004 -0.00014 156 2PZ 0.00010 -0.00005 0.00006 -0.00007 -0.00014 157 3S 0.01358 0.00392 -0.00016 -0.00024 0.00109 158 3PX 0.00250 0.00083 0.00083 -0.00138 -0.00010 159 3PY 0.00169 -0.00044 0.00020 -0.00037 0.00012 160 3PZ 0.00459 0.00127 -0.00053 0.00131 0.00096 161 4XX 0.00003 -0.00016 -0.00003 0.00003 -0.00004 162 4YY -0.00012 -0.00015 -0.00005 0.00007 -0.00015 163 4ZZ -0.00017 -0.00021 -0.00008 0.00008 -0.00004 164 4XY 0.00011 0.00013 -0.00003 -0.00005 0.00001 165 4XZ -0.00006 -0.00006 0.00006 -0.00004 0.00001 166 4YZ 0.00010 0.00007 0.00003 0.00000 -0.00004 167 19 H 1S 0.00020 -0.00009 -0.00002 -0.00016 0.00004 168 2S -0.00050 0.00004 -0.00033 -0.00051 0.00038 169 20 H 1S 0.00000 0.00015 0.00001 0.00000 -0.00040 170 2S 0.00000 0.00026 0.00012 0.00000 0.00056 171 21 H 1S 0.00000 -0.00004 -0.00001 0.00000 0.00011 172 2S 0.00000 -0.00035 -0.00004 0.00000 0.00066 173 22 H 1S -0.00020 -0.00009 -0.00002 0.00016 0.00004 174 2S 0.00050 0.00004 -0.00033 0.00051 0.00038 175 23 O 1S 0.00003 -0.00001 -0.00006 0.00005 0.00008 176 2S 0.00018 -0.00005 -0.00027 0.00023 0.00040 177 2PX -0.00004 -0.00004 -0.00005 0.00004 0.00003 178 2PY -0.00001 0.00000 0.00000 -0.00002 0.00003 179 2PZ 0.00002 -0.00002 0.00001 -0.00002 -0.00001 180 3S -0.00173 -0.00003 0.00144 -0.00143 -0.00223 181 3PX -0.00096 -0.00018 0.00050 -0.00057 -0.00042 182 3PY -0.00032 0.00005 0.00011 0.00003 -0.00064 183 3PZ -0.00004 0.00022 -0.00011 0.00014 -0.00019 184 4XX -0.00007 -0.00005 -0.00012 0.00008 0.00021 185 4YY 0.00003 -0.00008 -0.00020 0.00017 0.00012 186 4ZZ 0.00010 0.00000 -0.00020 0.00017 0.00025 187 4XY -0.00009 -0.00003 0.00003 -0.00001 -0.00005 188 4XZ 0.00004 0.00005 -0.00001 -0.00001 -0.00001 189 4YZ -0.00003 -0.00002 0.00000 0.00001 -0.00005 11 12 13 14 15 O O O O O Eigenvalues -- -10.18333 -1.06213 -0.97497 -0.86205 -0.74931 1 1 C 1S 0.00791 -0.01078 -0.01178 -0.09034 -0.12113 2 2S 0.00002 0.01963 0.01805 0.16405 0.23412 3 2PX -0.00001 -0.01187 -0.01426 0.00526 0.00619 4 2PY -0.00002 0.00558 0.00150 0.04584 0.00217 5 2PZ -0.00019 -0.00409 -0.00513 0.00407 -0.00352 6 3S -0.00078 0.00821 0.03363 0.14096 0.19705 7 3PX -0.00016 0.00114 -0.00874 0.00486 0.00701 8 3PY 0.00010 0.00096 0.01207 0.02532 0.00038 9 3PZ -0.00069 -0.00265 0.00071 -0.00292 -0.00265 10 4XX -0.00004 0.00211 0.00279 -0.00250 -0.00222 11 4YY 0.00000 0.00004 -0.00039 0.00067 -0.00117 12 4ZZ 0.00013 0.00020 -0.00025 -0.00084 -0.00144 13 4XY -0.00002 -0.00098 -0.00117 0.00061 0.00060 14 4XZ -0.00002 0.00150 0.00162 -0.00054 -0.00036 15 4YZ 0.00008 -0.00061 -0.00047 0.00089 -0.00033 16 2 C 1S -0.70218 -0.00557 -0.00287 -0.08037 -0.04707 17 2S -0.03587 0.00790 0.00448 0.15251 0.09141 18 2PX -0.00003 -0.00199 -0.00169 0.00573 0.00499 19 2PY -0.00027 0.00090 -0.00293 0.03539 -0.05913 20 2PZ 0.00043 -0.00502 -0.00368 -0.04657 -0.04533 21 3S 0.01789 0.00929 -0.00319 0.09064 0.06248 22 3PX 0.00027 -0.00218 -0.00162 0.00050 0.00130 23 3PY 0.00501 0.00066 -0.00136 -0.00119 -0.01620 24 3PZ -0.00321 -0.00283 0.00552 -0.00041 -0.00571 25 4XX 0.00649 -0.00053 0.00024 -0.00825 -0.00435 26 4YY 0.00608 -0.00019 -0.00052 0.00248 -0.00394 27 4ZZ 0.00630 0.00016 0.00040 0.00249 0.00742 28 4XY -0.00001 0.00000 0.00010 0.00006 -0.00041 29 4XZ 0.00003 0.00059 0.00055 -0.00128 -0.00134 30 4YZ 0.00002 0.00017 0.00034 -0.00069 0.00382 31 3 C 1S 0.70228 -0.00557 0.00287 -0.08037 0.04722 32 2S 0.03587 0.00790 -0.00448 0.15251 -0.09169 33 2PX 0.00003 -0.00199 0.00169 0.00574 -0.00499 34 2PY -0.00027 -0.00089 -0.00293 -0.03539 -0.05904 35 2PZ -0.00043 -0.00502 0.00368 -0.04657 0.04532 36 3S -0.01789 0.00930 0.00319 0.09064 -0.06269 37 3PX -0.00027 -0.00218 0.00162 0.00050 -0.00130 38 3PY 0.00501 -0.00066 -0.00136 0.00119 -0.01620 39 3PZ 0.00321 -0.00284 -0.00552 -0.00041 0.00571 40 4XX -0.00649 -0.00053 -0.00024 -0.00825 0.00436 41 4YY -0.00608 -0.00019 0.00052 0.00248 0.00394 42 4ZZ -0.00630 0.00016 -0.00040 0.00249 -0.00741 43 4XY -0.00001 0.00000 0.00010 -0.00006 -0.00041 44 4XZ -0.00003 0.00059 -0.00055 -0.00128 0.00134 45 4YZ 0.00002 -0.00017 0.00034 0.00069 0.00381 46 4 C 1S -0.00791 -0.01078 0.01178 -0.09034 0.12113 47 2S -0.00002 0.01963 -0.01805 0.16405 -0.23412 48 2PX 0.00001 -0.01187 0.01426 0.00526 -0.00622 49 2PY -0.00002 -0.00558 0.00150 -0.04584 0.00218 50 2PZ 0.00019 -0.00409 0.00513 0.00407 0.00342 51 3S 0.00078 0.00821 -0.03363 0.14096 -0.19706 52 3PX 0.00016 0.00114 0.00874 0.00486 -0.00702 53 3PY 0.00009 -0.00096 0.01207 -0.02532 0.00039 54 3PZ 0.00069 -0.00265 -0.00071 -0.00292 0.00263 55 4XX 0.00004 0.00211 -0.00279 -0.00250 0.00223 56 4YY 0.00000 0.00004 0.00039 0.00067 0.00117 57 4ZZ -0.00013 0.00020 0.00025 -0.00084 0.00143 58 4XY -0.00002 0.00098 -0.00117 -0.00061 0.00060 59 4XZ 0.00002 0.00150 -0.00162 -0.00054 0.00037 60 4YZ 0.00008 0.00061 -0.00047 -0.00089 -0.00032 61 5 C 1S 0.00061 -0.00237 0.00137 -0.07167 0.05958 62 2S -0.00044 0.00612 -0.00447 0.13432 -0.11464 63 2PX 0.00003 -0.00339 0.00240 -0.03498 0.04044 64 2PY -0.00004 -0.00073 -0.00142 -0.02010 -0.05586 65 2PZ -0.00014 0.00049 0.00007 0.01699 -0.01860 66 3S 0.00244 -0.00212 0.00930 0.08714 -0.09297 67 3PX -0.00044 0.00397 -0.00755 -0.00055 0.00509 68 3PY -0.00101 -0.00008 -0.00595 -0.00370 -0.01219 69 3PZ 0.00169 0.00091 -0.00353 0.00059 -0.00072 70 4XX -0.00009 0.00035 -0.00016 0.00125 -0.00516 71 4YY -0.00011 0.00035 0.00009 0.00115 0.00726 72 4ZZ -0.00007 0.00029 -0.00017 -0.00141 -0.00136 73 4XY 0.00004 0.00008 0.00036 0.00029 0.00287 74 4XZ -0.00007 -0.00016 0.00001 -0.00207 0.00272 75 4YZ -0.00007 0.00012 -0.00011 -0.00013 -0.00129 76 6 C 1S -0.00061 -0.00237 -0.00138 -0.07167 -0.05960 77 2S 0.00044 0.00612 0.00448 0.13432 0.11467 78 2PX -0.00003 -0.00339 -0.00240 -0.03498 -0.04045 79 2PY -0.00004 0.00073 -0.00142 0.02010 -0.05586 80 2PZ 0.00014 0.00049 -0.00007 0.01699 0.01857 81 3S -0.00244 -0.00212 -0.00929 0.08713 0.09299 82 3PX 0.00044 0.00397 0.00755 -0.00055 -0.00509 83 3PY -0.00101 0.00008 -0.00595 0.00370 -0.01219 84 3PZ -0.00169 0.00091 0.00353 0.00059 0.00071 85 4XX 0.00009 0.00035 0.00016 0.00125 0.00516 86 4YY 0.00011 0.00035 -0.00009 0.00115 -0.00726 87 4ZZ 0.00007 0.00029 0.00017 -0.00141 0.00136 88 4XY 0.00004 -0.00008 0.00036 -0.00029 0.00287 89 4XZ 0.00007 -0.00016 -0.00001 -0.00207 -0.00272 90 4YZ -0.00007 -0.00012 -0.00011 0.00013 -0.00129 91 7 H 1S 0.00000 0.00328 0.00497 0.03508 0.07496 92 2S 0.00026 0.00196 0.00457 0.00830 0.01676 93 8 H 1S 0.00040 0.00113 0.00077 0.02824 0.03024 94 2S -0.00022 0.00063 -0.00159 -0.00061 0.00671 95 9 H 1S -0.00040 0.00113 -0.00077 0.02824 -0.03031 96 2S 0.00022 0.00063 0.00159 -0.00060 -0.00672 97 10 H 1S 0.00000 0.00328 -0.00497 0.03508 -0.07496 98 2S -0.00026 0.00196 -0.00457 0.00830 -0.01676 99 11 H 1S 0.00004 0.00143 -0.00176 0.03126 -0.03717 100 2S 0.00074 0.00015 -0.00019 0.00345 -0.00767 101 12 H 1S 0.00026 0.00059 0.00016 0.03146 0.03660 102 2S 0.00019 -0.00171 -0.00310 0.00223 0.00752 103 13 H 1S -0.00004 0.00143 0.00176 0.03126 0.03719 104 2S -0.00074 0.00015 0.00019 0.00345 0.00768 105 14 H 1S -0.00026 0.00059 -0.00016 0.03146 -0.03659 106 2S -0.00019 -0.00171 0.00310 0.00223 -0.00752 107 15 C 1S -0.00003 -0.05430 0.04596 -0.05322 0.04659 108 2S -0.00064 0.10057 -0.09472 0.10277 -0.09037 109 2PX 0.00000 -0.05806 0.06308 0.04927 -0.05533 110 2PY -0.00005 -0.00741 -0.03607 -0.01633 -0.04578 111 2PZ -0.00021 0.02649 -0.02779 0.01953 -0.02206 112 3S 0.00364 0.04100 0.00731 0.06526 -0.08658 113 3PX -0.00025 0.00453 -0.01603 0.00623 -0.01401 114 3PY -0.00122 -0.00332 -0.01267 -0.00454 -0.00453 115 3PZ 0.00245 0.00086 0.01981 0.00252 -0.00666 116 4XX -0.00011 0.00729 -0.00954 -0.00251 -0.00038 117 4YY -0.00013 -0.00135 0.00839 0.00106 0.00516 118 4ZZ -0.00011 -0.00309 0.00105 -0.00033 -0.00206 119 4XY -0.00001 -0.00169 0.00531 0.00074 -0.00423 120 4XZ 0.00002 -0.00674 0.00712 0.00497 -0.00593 121 4YZ -0.00007 -0.00022 -0.00153 -0.00044 -0.00127 122 16 O 1S 0.00000 -0.13092 0.15087 0.02457 -0.02600 123 2S 0.00006 0.28211 -0.32863 -0.05382 0.05835 124 2PX -0.00005 0.02729 -0.03755 0.03020 -0.03594 125 2PY 0.00004 -0.07841 0.05145 0.01946 -0.01745 126 2PZ -0.00004 0.00708 -0.00303 -0.01232 0.01269 127 3S -0.00094 0.29371 -0.36076 -0.06588 0.07456 128 3PX -0.00036 0.01476 -0.03191 0.01231 -0.01380 129 3PY 0.00006 -0.04851 0.03290 0.01159 -0.00834 130 3PZ 0.00005 0.00436 0.00218 -0.00594 0.00595 131 4XX -0.00010 0.00154 -0.00329 0.00351 -0.00333 132 4YY -0.00002 0.00521 0.00207 -0.00191 0.00051 133 4ZZ 0.00001 -0.00628 0.00669 0.00106 -0.00079 134 4XY 0.00000 -0.00059 0.00219 -0.00291 0.00136 135 4XZ -0.00003 -0.00607 0.00634 0.00030 -0.00016 136 4YZ -0.00002 -0.00431 0.00228 0.00192 -0.00108 137 17 C 1S 0.00000 -0.08281 0.00000 0.03270 0.00005 138 2S 0.00000 0.16146 0.00000 -0.06622 -0.00011 139 2PX 0.00000 0.06020 0.00000 -0.00723 0.00000 140 2PY -0.00007 0.00000 -0.12249 0.00000 0.04907 141 2PZ 0.00000 -0.05536 0.00000 0.01723 0.00000 142 3S 0.00000 0.03280 0.00000 -0.03269 -0.00008 143 3PX 0.00000 -0.01013 0.00000 0.00127 0.00000 144 3PY 0.00015 0.00000 -0.00890 0.00000 0.00704 145 3PZ 0.00000 0.01295 0.00000 -0.00083 0.00000 146 4XX 0.00000 -0.00054 0.00000 0.00201 0.00000 147 4YY 0.00000 0.00734 0.00000 -0.00221 0.00000 148 4ZZ 0.00000 -0.00301 0.00000 0.00100 0.00000 149 4XY 0.00001 0.00000 -0.01671 0.00000 0.00398 150 4XZ 0.00000 -0.00771 0.00000 0.00121 0.00000 151 4YZ -0.00002 0.00000 0.01653 0.00000 -0.00541 152 18 C 1S 0.00003 -0.05430 -0.04597 -0.05322 -0.04671 153 2S 0.00064 0.10056 0.09472 0.10277 0.09062 154 2PX 0.00000 -0.05806 -0.06308 0.04927 0.05533 155 2PY -0.00005 0.00741 -0.03607 0.01633 -0.04573 156 2PZ 0.00021 0.02649 0.02779 0.01953 0.02202 157 3S -0.00364 0.04099 -0.00731 0.06526 0.08678 158 3PX 0.00025 0.00453 0.01603 0.00623 0.01403 159 3PY -0.00122 0.00332 -0.01267 0.00454 -0.00452 160 3PZ -0.00245 0.00086 -0.01982 0.00252 0.00665 161 4XX 0.00011 0.00729 0.00954 -0.00251 0.00037 162 4YY 0.00013 -0.00135 -0.00839 0.00106 -0.00516 163 4ZZ 0.00011 -0.00309 -0.00105 -0.00033 0.00205 164 4XY -0.00001 0.00169 0.00531 -0.00074 -0.00423 165 4XZ -0.00002 -0.00674 -0.00712 0.00497 0.00593 166 4YZ -0.00007 0.00022 -0.00153 0.00044 -0.00126 167 19 H 1S 0.00008 0.01646 -0.01903 0.02270 -0.02959 168 2S 0.00084 0.00132 0.00183 0.00280 -0.00718 169 20 H 1S 0.00000 0.02732 0.00000 -0.01183 -0.00004 170 2S 0.00000 -0.00277 0.00000 -0.00100 -0.00001 171 21 H 1S 0.00000 0.02651 0.00000 -0.01706 -0.00004 172 2S 0.00000 0.00256 0.00000 -0.00338 -0.00001 173 22 H 1S -0.00008 0.01646 0.01903 0.02270 0.02968 174 2S -0.00084 0.00132 -0.00183 0.00280 0.00720 175 23 O 1S 0.00000 -0.13092 -0.15087 0.02457 0.02601 176 2S -0.00006 0.28210 0.32864 -0.05382 -0.05838 177 2PX 0.00005 0.02729 0.03755 0.03020 0.03607 178 2PY 0.00004 0.07841 0.05145 -0.01946 -0.01749 179 2PZ 0.00004 0.00708 0.00303 -0.01232 -0.01278 180 3S 0.00094 0.29371 0.36077 -0.06588 -0.07459 181 3PX 0.00036 0.01476 0.03191 0.01231 0.01386 182 3PY 0.00006 0.04851 0.03290 -0.01159 -0.00836 183 3PZ -0.00005 0.00436 -0.00219 -0.00594 -0.00599 184 4XX 0.00010 0.00154 0.00329 0.00351 0.00333 185 4YY 0.00002 0.00521 -0.00207 -0.00191 -0.00051 186 4ZZ -0.00001 -0.00628 -0.00669 0.00106 0.00079 187 4XY 0.00000 0.00059 0.00219 0.00291 0.00137 188 4XZ 0.00003 -0.00607 -0.00634 0.00030 0.00016 189 4YZ -0.00002 0.00431 0.00228 -0.00192 -0.00108 16 17 18 19 20 O O O O O Eigenvalues -- -0.74898 -0.74083 -0.63563 -0.60867 -0.59304 1 1 C 1S -0.00042 0.00115 -0.04986 -0.00359 0.02463 2 2S -0.00078 -0.00238 0.09952 0.00615 -0.05141 3 2PX 0.02188 0.07627 -0.03661 0.11098 0.05181 4 2PY 0.00819 -0.00441 0.00442 0.00015 0.00344 5 2PZ 0.08064 -0.03590 -0.03681 0.04070 -0.13620 6 3S 0.00454 -0.00368 0.09699 0.00886 -0.05513 7 3PX 0.00329 0.01240 -0.00242 0.03043 0.01482 8 3PY 0.00909 -0.00365 0.00397 0.00254 0.00270 9 3PZ 0.01739 -0.00458 -0.00880 0.01712 -0.04221 10 4XX -0.00489 0.00432 -0.00492 0.00013 0.00887 11 4YY 0.00090 -0.00061 0.00175 0.00001 -0.00170 12 4ZZ 0.00349 -0.00356 -0.00332 -0.00072 -0.00543 13 4XY 0.00143 0.00599 -0.00327 0.00371 0.00180 14 4XZ -0.00367 -0.00539 0.00258 -0.00825 -0.00091 15 4YZ 0.00760 -0.00357 -0.00355 0.00147 -0.00493 16 2 C 1S -0.10812 0.06215 0.04027 -0.01700 0.08779 17 2S 0.20816 -0.12070 -0.07947 0.03381 -0.17848 18 2PX 0.00364 0.01512 -0.00891 0.01362 0.00542 19 2PY 0.07046 -0.04094 -0.04730 -0.02297 0.12191 20 2PZ 0.00627 -0.00311 -0.05529 -0.00009 0.00193 21 3S 0.15741 -0.09223 -0.07393 0.02805 -0.15297 22 3PX -0.00057 0.00377 -0.00530 0.00381 0.00362 23 3PY 0.00537 -0.00247 -0.00562 -0.00704 0.04497 24 3PZ 0.00308 -0.00058 -0.01277 0.00460 -0.00924 25 4XX -0.01064 0.00671 0.00333 -0.00102 0.00735 26 4YY 0.00508 -0.00320 -0.00282 -0.00146 0.00582 27 4ZZ -0.00376 0.00143 0.00448 0.00049 -0.00616 28 4XY 0.00018 0.00022 -0.00070 -0.00116 -0.00067 29 4XZ -0.00142 -0.00153 0.00119 -0.00228 0.00057 30 4YZ -0.00314 0.00175 0.00237 -0.00076 0.00349 31 3 C 1S -0.10806 0.06215 0.04027 0.01700 -0.08780 32 2S 0.20804 -0.12071 -0.07947 -0.03381 0.17851 33 2PX 0.00364 0.01512 -0.00891 -0.01362 -0.00543 34 2PY -0.07054 0.04094 0.04730 -0.02297 0.12186 35 2PZ 0.00632 -0.00311 -0.05529 0.00009 -0.00188 36 3S 0.15733 -0.09223 -0.07393 -0.02804 0.15300 37 3PX -0.00058 0.00377 -0.00530 -0.00381 -0.00362 38 3PY -0.00539 0.00247 0.00562 -0.00704 0.04496 39 3PZ 0.00308 -0.00058 -0.01277 -0.00460 0.00925 40 4XX -0.01063 0.00671 0.00333 0.00102 -0.00735 41 4YY 0.00508 -0.00320 -0.00282 0.00146 -0.00582 42 4ZZ -0.00377 0.00143 0.00448 -0.00049 0.00616 43 4XY -0.00018 -0.00022 0.00070 -0.00116 -0.00067 44 4XZ -0.00141 -0.00153 0.00119 0.00228 -0.00057 45 4YZ 0.00315 -0.00175 -0.00237 -0.00076 0.00350 46 4 C 1S -0.00025 0.00116 -0.04986 0.00359 -0.02459 47 2S -0.00110 -0.00239 0.09953 -0.00615 0.05133 48 2PX 0.02187 0.07627 -0.03661 -0.11098 -0.05181 49 2PY -0.00819 0.00441 -0.00442 0.00015 0.00340 50 2PZ 0.08065 -0.03590 -0.03681 -0.04070 0.13619 51 3S 0.00427 -0.00369 0.09699 -0.00887 0.05505 52 3PX 0.00329 0.01240 -0.00242 -0.03043 -0.01482 53 3PY -0.00909 0.00365 -0.00397 0.00254 0.00268 54 3PZ 0.01739 -0.00458 -0.00880 -0.01712 0.04221 55 4XX -0.00488 0.00432 -0.00492 -0.00013 -0.00887 56 4YY 0.00091 -0.00061 0.00175 -0.00001 0.00170 57 4ZZ 0.00349 -0.00356 -0.00332 0.00072 0.00543 58 4XY -0.00143 -0.00599 0.00327 0.00371 0.00180 59 4XZ -0.00367 -0.00539 0.00258 0.00825 0.00091 60 4YZ -0.00760 0.00357 0.00355 0.00147 -0.00493 61 5 C 1S 0.01730 -0.11810 0.04087 0.07071 0.07864 62 2S -0.03416 0.22474 -0.08031 -0.14017 -0.15826 63 2PX 0.00648 0.01652 -0.06415 -0.01841 -0.01827 64 2PY 0.00528 -0.04577 0.03145 -0.07060 -0.07895 65 2PZ 0.01918 -0.00812 0.00697 -0.00969 0.03229 66 3S -0.02740 0.20276 -0.08502 -0.14914 -0.16301 67 3PX 0.00174 0.00003 -0.01881 -0.00617 -0.00862 68 3PY 0.00142 -0.00814 0.00688 -0.02612 -0.03033 69 3PZ 0.00550 -0.00314 -0.00185 -0.00051 0.01298 70 4XX -0.00064 -0.00434 0.00514 -0.00019 -0.00071 71 4YY -0.00070 0.00350 -0.00219 0.00826 0.00926 72 4ZZ 0.00096 -0.00184 -0.00128 -0.00368 -0.00307 73 4XY -0.00028 0.00175 -0.00154 -0.00234 -0.00252 74 4XZ -0.00137 0.00193 -0.00261 -0.00075 -0.00366 75 4YZ 0.00001 -0.00082 0.00063 -0.00025 0.00302 76 6 C 1S 0.01722 -0.11810 0.04086 -0.07071 -0.07865 77 2S -0.03400 0.22474 -0.08031 0.14017 0.15829 78 2PX 0.00642 0.01652 -0.06415 0.01841 0.01830 79 2PY -0.00536 0.04577 -0.03146 -0.07060 -0.07892 80 2PZ 0.01920 -0.00811 0.00696 0.00968 -0.03232 81 3S -0.02727 0.20276 -0.08501 0.14914 0.16304 82 3PX 0.00174 0.00003 -0.01881 0.00617 0.00863 83 3PY -0.00144 0.00814 -0.00688 -0.02612 -0.03032 84 3PZ 0.00550 -0.00314 -0.00185 0.00051 -0.01299 85 4XX -0.00063 -0.00434 0.00514 0.00019 0.00071 86 4YY -0.00071 0.00350 -0.00219 -0.00826 -0.00926 87 4ZZ 0.00096 -0.00184 -0.00127 0.00368 0.00307 88 4XY 0.00029 -0.00175 0.00154 -0.00234 -0.00252 89 4XZ -0.00137 0.00193 -0.00261 0.00075 0.00366 90 4YZ -0.00001 0.00082 -0.00063 -0.00025 0.00302 91 7 H 1S -0.00145 -0.00027 0.03407 0.00260 -0.02386 92 2S 0.00196 -0.00085 0.01140 0.00215 -0.00953 93 8 H 1S 0.05826 -0.03420 -0.03737 0.01916 -0.10562 94 2S 0.01160 -0.00725 -0.01283 0.00734 -0.04456 95 9 H 1S 0.05822 -0.03420 -0.03737 -0.01916 0.10564 96 2S 0.01159 -0.00725 -0.01283 -0.00734 0.04456 97 10 H 1S -0.00156 -0.00028 0.03407 -0.00261 0.02382 98 2S 0.00194 -0.00085 0.01140 -0.00215 0.00951 99 11 H 1S -0.01714 0.07165 -0.03054 -0.06034 -0.08897 100 2S -0.00499 0.01536 -0.01184 -0.02015 -0.03756 101 12 H 1S -0.00467 0.07115 -0.04464 0.07242 0.07129 102 2S -0.00082 0.01795 -0.01673 0.02878 0.02756 103 13 H 1S -0.01709 0.07165 -0.03053 0.06034 0.08898 104 2S -0.00498 0.01536 -0.01184 0.02015 0.03757 105 14 H 1S -0.00472 0.07114 -0.04465 -0.07242 -0.07128 106 2S -0.00083 0.01795 -0.01673 -0.02878 -0.02756 107 15 C 1S 0.09134 0.05725 -0.02975 -0.09126 0.03015 108 2S -0.18245 -0.11361 0.05786 0.19034 -0.06444 109 2PX 0.00268 0.01497 0.12852 -0.01095 0.00324 110 2PY 0.03000 0.02052 -0.05222 0.09781 -0.03233 111 2PZ 0.02335 -0.00676 0.00155 -0.01945 0.04224 112 3S -0.14457 -0.09346 0.06677 0.18659 -0.05412 113 3PX -0.01009 0.00198 0.03511 0.00317 -0.01220 114 3PY 0.01097 0.00709 -0.01341 0.02261 -0.01112 115 3PZ 0.00766 -0.00414 0.00570 -0.01268 0.01916 116 4XX 0.00403 0.00462 -0.00961 -0.00196 -0.00075 117 4YY -0.00318 -0.00178 0.00262 -0.00984 0.00353 118 4ZZ 0.00393 0.00075 0.00141 0.00253 0.00120 119 4XY 0.00111 0.00097 0.00568 -0.00248 0.00079 120 4XZ 0.00031 -0.00020 0.00800 -0.00006 0.00149 121 4YZ 0.00150 0.00090 -0.00184 -0.00302 0.00370 122 16 O 1S -0.00860 -0.00894 0.05403 0.02897 -0.00379 123 2S 0.02094 0.01910 -0.12228 -0.06726 0.01064 124 2PX -0.08820 -0.07188 -0.09037 0.15228 -0.03517 125 2PY -0.03032 -0.02381 -0.05916 0.04540 -0.01149 126 2PZ 0.05999 0.03788 0.07942 -0.09313 0.04036 127 3S 0.02012 0.03017 -0.17325 -0.09069 0.00420 128 3PX -0.04211 -0.03116 -0.04250 0.07196 -0.01968 129 3PY -0.01465 -0.01337 -0.02796 0.01896 -0.00307 130 3PZ 0.02839 0.01684 0.03627 -0.04318 0.02210 131 4XX -0.00500 -0.00451 0.00004 0.00790 -0.00136 132 4YY 0.00510 0.00315 0.00762 -0.00276 0.00124 133 4ZZ 0.00117 -0.00026 0.00287 -0.00019 0.00061 134 4XY 0.00708 0.00552 0.00489 -0.00543 0.00145 135 4XZ 0.00209 0.00044 0.00047 -0.00229 0.00218 136 4YZ -0.00557 -0.00370 -0.00596 0.00410 -0.00156 137 17 C 1S -0.07918 -0.05999 -0.12505 0.00000 -0.00001 138 2S 0.16401 0.12448 0.26502 0.00000 0.00002 139 2PX -0.00482 -0.01000 -0.06398 0.00000 0.00000 140 2PY 0.00003 0.00000 0.00000 -0.15964 0.04361 141 2PZ -0.00329 -0.01000 0.05964 0.00000 0.00000 142 3S 0.11875 0.08967 0.24346 0.00000 0.00002 143 3PX -0.00306 -0.00580 -0.02187 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 -0.04101 0.01182 145 3PZ 0.00688 0.00337 0.02748 0.00000 0.00000 146 4XX -0.00283 -0.00302 0.00060 0.00000 0.00000 147 4YY 0.00125 0.00118 -0.00989 0.00000 0.00000 148 4ZZ -0.00215 -0.00166 0.00010 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 -0.00955 0.00317 150 4XZ 0.00255 0.00141 0.00837 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.01251 -0.00246 152 18 C 1S 0.09128 0.05725 -0.02975 0.09126 -0.03017 153 2S -0.18232 -0.11361 0.05787 -0.19034 0.06448 154 2PX 0.00275 0.01498 0.12852 0.01095 -0.00325 155 2PY -0.03006 -0.02052 0.05222 0.09782 -0.03227 156 2PZ 0.02338 -0.00676 0.00155 0.01945 -0.04228 157 3S -0.14445 -0.09346 0.06677 -0.18659 0.05417 158 3PX -0.01007 0.00198 0.03511 -0.00316 0.01220 159 3PY -0.01098 -0.00709 0.01341 0.02261 -0.01110 160 3PZ 0.00767 -0.00414 0.00570 0.01268 -0.01917 161 4XX 0.00403 0.00462 -0.00961 0.00196 0.00074 162 4YY -0.00318 -0.00178 0.00262 0.00984 -0.00353 163 4ZZ 0.00393 0.00075 0.00141 -0.00253 -0.00120 164 4XY -0.00111 -0.00097 -0.00568 -0.00248 0.00079 165 4XZ 0.00032 -0.00020 0.00800 0.00006 -0.00149 166 4YZ -0.00150 -0.00090 0.00184 -0.00302 0.00370 167 19 H 1S -0.06115 -0.03098 0.01519 0.09448 -0.04742 168 2S -0.01401 -0.00675 0.00420 0.03457 -0.02186 169 20 H 1S 0.05091 0.03240 0.11213 0.00000 0.00001 170 2S 0.00979 0.00483 0.03168 0.00000 0.00000 171 21 H 1S 0.05262 0.04266 0.11515 0.00000 0.00001 172 2S 0.01313 0.01066 0.03869 0.00000 0.00000 173 22 H 1S -0.06111 -0.03098 0.01519 -0.09448 0.04744 174 2S -0.01400 -0.00675 0.00420 -0.03457 0.02187 175 23 O 1S -0.00856 -0.00894 0.05403 -0.02897 0.00381 176 2S 0.02086 0.01910 -0.12228 0.06726 -0.01068 177 2PX -0.08815 -0.07188 -0.09036 -0.15228 0.03517 178 2PY 0.03030 0.02381 0.05916 0.04540 -0.01146 179 2PZ 0.05997 0.03788 0.07942 0.09314 -0.04037 180 3S 0.02001 0.03016 -0.17325 0.09069 -0.00425 181 3PX -0.04209 -0.03116 -0.04250 -0.07196 0.01967 182 3PY 0.01463 0.01337 0.02796 0.01896 -0.00305 183 3PZ 0.02838 0.01684 0.03627 0.04318 -0.02211 184 4XX -0.00499 -0.00451 0.00004 -0.00790 0.00136 185 4YY 0.00510 0.00315 0.00762 0.00276 -0.00124 186 4ZZ 0.00118 -0.00026 0.00287 0.00019 -0.00061 187 4XY -0.00708 -0.00552 -0.00489 -0.00543 0.00145 188 4XZ 0.00209 0.00044 0.00047 0.00229 -0.00218 189 4YZ 0.00557 0.00370 0.00596 0.00410 -0.00156 21 22 23 24 25 O O O O O Eigenvalues -- -0.59198 -0.52567 -0.49640 -0.49606 -0.47689 1 1 C 1S -0.08502 0.00663 0.00940 0.06184 0.01234 2 2S 0.17341 -0.01667 -0.01221 -0.13153 -0.02942 3 2PX 0.00407 -0.01233 -0.08019 0.03908 -0.05847 4 2PY -0.08039 0.14690 -0.07176 0.04675 0.08866 5 2PZ 0.02492 0.02987 -0.01638 0.07229 -0.08616 6 3S 0.17646 -0.00624 -0.05435 -0.14286 -0.02433 7 3PX -0.00289 0.00219 -0.01916 0.01379 -0.03816 8 3PY -0.02762 0.07587 -0.05349 0.03239 0.05399 9 3PZ 0.00703 0.00813 0.00166 0.03009 -0.03250 10 4XX -0.00475 0.00096 0.00375 0.00531 0.00023 11 4YY 0.00306 -0.00048 0.00000 -0.00649 -0.00278 12 4ZZ -0.00693 -0.00410 0.00055 0.00842 0.00115 13 4XY 0.00165 -0.00151 -0.00381 0.00103 0.00078 14 4XZ -0.00068 -0.00116 -0.00108 -0.00238 0.00050 15 4YZ 0.00042 0.00194 -0.00239 0.00282 0.00080 16 2 C 1S 0.03755 0.01702 0.00148 -0.06108 -0.00708 17 2S -0.07566 -0.03549 -0.00784 0.12533 0.01482 18 2PX 0.01077 0.00063 -0.06308 0.00017 -0.02728 19 2PY -0.10631 0.07220 -0.06492 -0.08754 0.14454 20 2PZ -0.08617 -0.14486 0.08655 0.08800 -0.02018 21 3S -0.06792 -0.04719 0.01672 0.12736 0.00251 22 3PX 0.00318 -0.00330 -0.03231 0.00351 -0.01510 23 3PY -0.02251 0.02344 -0.01547 -0.03675 0.04012 24 3PZ -0.02546 -0.04326 0.01833 0.03443 -0.00147 25 4XX 0.00270 0.00180 0.00088 -0.00445 -0.00112 26 4YY -0.00277 -0.00342 0.00003 -0.00423 0.00070 27 4ZZ 0.00612 -0.00043 0.00106 0.00108 -0.00408 28 4XY -0.00014 -0.00029 -0.00152 0.00037 -0.00008 29 4XZ -0.00058 0.00133 0.00370 -0.00157 0.00176 30 4YZ 0.00524 -0.00091 0.00013 -0.01199 -0.00134 31 3 C 1S 0.03751 0.01702 0.00156 0.06107 -0.00708 32 2S -0.07559 -0.03550 -0.00800 -0.12532 0.01482 33 2PX 0.01077 0.00063 -0.06308 -0.00009 -0.02727 34 2PY 0.10636 -0.07219 0.06480 -0.08762 -0.14454 35 2PZ -0.08617 -0.14487 0.08644 -0.08810 -0.02018 36 3S -0.06786 -0.04719 0.01656 -0.12738 0.00251 37 3PX 0.00318 -0.00330 -0.03232 -0.00347 -0.01510 38 3PY 0.02253 -0.02344 0.01542 -0.03677 -0.04012 39 3PZ -0.02545 -0.04326 0.01828 -0.03445 -0.00147 40 4XX 0.00270 0.00180 0.00089 0.00445 -0.00112 41 4YY -0.00277 -0.00342 0.00003 0.00423 0.00070 42 4ZZ 0.00612 -0.00043 0.00105 -0.00108 -0.00408 43 4XY 0.00014 0.00029 0.00152 0.00037 0.00008 44 4XZ -0.00058 0.00133 0.00370 0.00156 0.00176 45 4YZ -0.00524 0.00091 -0.00015 -0.01199 0.00135 46 4 C 1S -0.08503 0.00662 0.00933 -0.06185 0.01234 47 2S 0.17343 -0.01667 -0.01205 0.13154 -0.02942 48 2PX 0.00404 -0.01233 -0.08024 -0.03898 -0.05846 49 2PY 0.08039 -0.14690 0.07182 0.04667 -0.08865 50 2PZ 0.02498 0.02986 -0.01647 -0.07227 -0.08616 51 3S 0.17649 -0.00624 -0.05417 0.14293 -0.02433 52 3PX -0.00290 0.00220 -0.01918 -0.01377 -0.03816 53 3PY 0.02762 -0.07587 0.05353 0.03232 -0.05399 54 3PZ 0.00705 0.00812 0.00162 -0.03009 -0.03250 55 4XX -0.00475 0.00096 0.00375 -0.00531 0.00023 56 4YY 0.00306 -0.00048 0.00001 0.00649 -0.00278 57 4ZZ -0.00693 -0.00410 0.00054 -0.00842 0.00115 58 4XY -0.00165 0.00151 0.00381 0.00102 -0.00078 59 4XZ -0.00068 -0.00116 -0.00108 0.00239 0.00050 60 4YZ -0.00043 -0.00194 0.00239 0.00282 -0.00080 61 5 C 1S 0.02452 -0.00099 -0.00869 0.04108 -0.00207 62 2S -0.04991 0.00333 0.01853 -0.08449 0.00269 63 2PX -0.05294 -0.02465 0.07819 -0.08977 -0.07596 64 2PY 0.05969 -0.06742 0.02005 -0.03875 -0.06291 65 2PZ 0.04533 0.04537 -0.08322 0.01551 -0.10531 66 3S -0.04646 -0.00699 0.02607 -0.09687 0.01039 67 3PX -0.01535 -0.00144 0.02852 -0.03687 -0.03396 68 3PY 0.02073 -0.02408 0.00842 -0.01933 -0.02253 69 3PZ 0.01430 0.01546 -0.03532 0.00635 -0.04244 70 4XX 0.00439 0.00023 -0.00146 0.00321 -0.00288 71 4YY -0.00148 0.00028 0.00111 0.00556 0.00033 72 4ZZ -0.00055 -0.00300 0.00340 -0.00502 -0.00018 73 4XY -0.00366 0.00327 -0.00092 -0.00729 0.00107 74 4XZ -0.00417 -0.00199 0.00307 -0.00411 -0.00277 75 4YZ 0.00179 -0.00115 -0.00005 0.00157 -0.00228 76 6 C 1S 0.02448 -0.00099 -0.00874 -0.04107 -0.00207 77 2S -0.04984 0.00334 0.01863 0.08447 0.00269 78 2PX -0.05293 -0.02465 0.07830 0.08967 -0.07596 79 2PY -0.05973 0.06741 -0.02009 -0.03872 0.06291 80 2PZ 0.04532 0.04538 -0.08324 -0.01542 -0.10530 81 3S -0.04638 -0.00698 0.02619 0.09684 0.01039 82 3PX -0.01535 -0.00144 0.02857 0.03684 -0.03396 83 3PY -0.02075 0.02408 -0.00844 -0.01932 0.02253 84 3PZ 0.01429 0.01546 -0.03533 -0.00631 -0.04244 85 4XX 0.00439 0.00023 -0.00146 -0.00320 -0.00288 86 4YY -0.00148 0.00028 0.00110 -0.00556 0.00033 87 4ZZ -0.00055 -0.00300 0.00341 0.00501 -0.00018 88 4XY 0.00366 -0.00327 0.00091 -0.00729 -0.00107 89 4XZ -0.00417 -0.00199 0.00308 0.00411 -0.00277 90 4YZ -0.00179 0.00115 0.00005 0.00157 0.00228 91 7 H 1S 0.10318 -0.07942 0.03039 -0.08049 -0.06156 92 2S 0.04796 -0.04084 0.01313 -0.03775 -0.03031 93 8 H 1S -0.03398 -0.09563 0.05698 0.12723 -0.04798 94 2S -0.01243 -0.05944 0.04450 0.07616 -0.03927 95 9 H 1S -0.03393 -0.09563 0.05681 -0.12729 -0.04797 96 2S -0.01241 -0.05944 0.04440 -0.07622 -0.03927 97 10 H 1S 0.10320 -0.07942 0.03049 0.08045 -0.06156 98 2S 0.04796 -0.04084 0.01318 0.03774 -0.03031 99 11 H 1S -0.03231 -0.03636 0.05703 -0.05784 0.03981 100 2S -0.01863 -0.02753 0.03540 -0.03219 0.02884 101 12 H 1S -0.01829 -0.00956 0.02172 0.07735 -0.07469 102 2S -0.00911 -0.01027 0.01519 0.04564 -0.05465 103 13 H 1S -0.03227 -0.03636 0.05710 0.05777 0.03981 104 2S -0.01861 -0.02753 0.03544 0.03214 0.02884 105 14 H 1S -0.01833 -0.00956 0.02162 -0.07738 -0.07469 106 2S -0.00912 -0.01027 0.01514 -0.04566 -0.05465 107 15 C 1S 0.05331 0.01100 -0.00853 0.01232 0.01012 108 2S -0.11025 -0.02433 0.01563 -0.02689 -0.02058 109 2PX 0.00619 -0.00340 -0.01677 0.13002 0.08811 110 2PY 0.13293 -0.11343 0.01385 -0.01010 0.15191 111 2PZ 0.09187 0.15388 0.11103 0.04826 0.01369 112 3S -0.11089 -0.03042 0.03787 -0.02582 -0.03158 113 3PX -0.00538 -0.00477 0.01039 0.03908 0.03351 114 3PY 0.04321 -0.04155 0.00508 -0.00571 0.06118 115 3PZ 0.02674 0.06495 0.05973 0.02032 -0.00115 116 4XX 0.01098 0.00291 -0.00203 -0.00285 0.00109 117 4YY -0.00476 -0.00082 -0.00024 0.00308 -0.00398 118 4ZZ 0.00165 -0.00502 0.00049 0.00120 0.00365 119 4XY -0.00131 -0.00063 0.00116 0.01063 -0.00979 120 4XZ 0.00131 -0.00169 -0.00573 0.00677 0.00238 121 4YZ 0.00537 -0.00118 0.00202 0.00341 0.00135 122 16 O 1S -0.04075 0.00398 0.01831 0.00127 -0.03804 123 2S 0.09355 -0.00630 -0.04080 -0.00202 0.08365 124 2PX 0.01842 0.04434 0.14485 -0.13362 -0.00307 125 2PY 0.06871 -0.07213 -0.00091 -0.03675 0.20280 126 2PZ 0.01006 0.05941 0.11254 0.12382 0.03172 127 3S 0.13285 -0.01868 -0.06885 -0.01003 0.14576 128 3PX 0.00503 0.02424 0.08002 -0.06726 -0.00487 129 3PY 0.03592 -0.03943 -0.00126 -0.01601 0.12095 130 3PZ 0.00849 0.03102 0.06710 0.06383 0.02172 131 4XX 0.00050 -0.00190 0.00213 -0.00233 0.00500 132 4YY -0.00612 0.00557 -0.00071 0.00217 -0.01630 133 4ZZ -0.00099 -0.00271 0.00235 0.00062 0.00355 134 4XY 0.00258 -0.00753 -0.00851 0.00471 0.00740 135 4XZ 0.00204 0.00480 0.00389 0.00230 -0.00123 136 4YZ -0.00084 -0.00228 -0.00785 -0.00473 -0.00355 137 17 C 1S 0.04789 0.02080 -0.01551 0.00001 0.00997 138 2S -0.10102 -0.04545 0.03145 -0.00002 -0.02411 139 2PX 0.02546 0.14353 0.16311 -0.00011 -0.09546 140 2PY 0.00001 0.00000 0.00010 0.15105 0.00000 141 2PZ -0.02012 -0.00873 0.24445 -0.00016 0.13315 142 3S -0.10186 -0.04880 0.03972 -0.00003 -0.00985 143 3PX 0.00621 0.05453 0.06889 -0.00005 -0.03241 144 3PY 0.00000 0.00000 0.00004 0.05355 0.00000 145 3PZ -0.00819 0.00532 0.09467 -0.00006 0.04686 146 4XX -0.00245 -0.00007 -0.00129 0.00000 -0.00322 147 4YY 0.00874 0.00482 -0.00650 0.00000 0.00286 148 4ZZ -0.00256 -0.00123 0.00670 0.00000 -0.00014 149 4XY 0.00000 0.00000 0.00000 0.00691 0.00000 150 4XZ -0.00139 -0.00733 0.00179 0.00000 0.01146 151 4YZ 0.00000 0.00000 0.00000 -0.00779 0.00000 152 18 C 1S 0.05330 0.01100 -0.00855 -0.01230 0.01012 153 2S -0.11023 -0.02433 0.01567 0.02687 -0.02058 154 2PX 0.00619 -0.00341 -0.01693 -0.13000 0.08811 155 2PY -0.13294 0.11343 -0.01386 -0.01008 -0.15191 156 2PZ 0.09185 0.15388 0.11097 -0.04840 0.01370 157 3S -0.11087 -0.03042 0.03790 0.02577 -0.03158 158 3PX -0.00538 -0.00478 0.01034 -0.03909 0.03351 159 3PY -0.04321 0.04155 -0.00509 -0.00570 -0.06118 160 3PZ 0.02673 0.06495 0.05970 -0.02040 -0.00115 161 4XX 0.01098 0.00291 -0.00203 0.00285 0.00109 162 4YY -0.00476 -0.00082 -0.00025 -0.00308 -0.00398 163 4ZZ 0.00165 -0.00502 0.00049 -0.00120 0.00365 164 4XY 0.00131 0.00063 -0.00115 0.01063 0.00979 165 4XZ 0.00131 -0.00169 -0.00574 -0.00676 0.00238 166 4YZ -0.00536 0.00118 -0.00202 0.00341 -0.00135 167 19 H 1S -0.05672 -0.10366 -0.04122 -0.03404 0.01930 168 2S -0.02627 -0.06234 -0.02355 -0.02115 0.01840 169 20 H 1S -0.04744 -0.01184 0.15376 -0.00010 0.04963 170 2S -0.01714 -0.01550 0.09498 -0.00006 0.04231 171 21 H 1S -0.04832 -0.08512 -0.09387 0.00006 0.02178 172 2S -0.01857 -0.04779 -0.06056 0.00004 0.02284 173 22 H 1S -0.05670 -0.10366 -0.04117 0.03409 0.01929 174 2S -0.02626 -0.06234 -0.02352 0.02118 0.01839 175 23 O 1S -0.04075 0.00398 0.01831 -0.00129 -0.03804 176 2S 0.09354 -0.00630 -0.04079 0.00207 0.08365 177 2PX 0.01844 0.04435 0.14503 0.13343 -0.00306 178 2PY -0.06872 0.07213 0.00086 -0.03675 -0.20280 179 2PZ 0.01004 0.05940 0.11237 -0.12397 0.03172 180 3S 0.13285 -0.01868 -0.06883 0.01012 0.14576 181 3PX 0.00504 0.02425 0.08011 0.06715 -0.00486 182 3PY -0.03592 0.03943 0.00124 -0.01601 -0.12095 183 3PZ 0.00848 0.03102 0.06702 -0.06391 0.02172 184 4XX 0.00050 -0.00190 0.00213 0.00232 0.00500 185 4YY -0.00612 0.00557 -0.00071 -0.00217 -0.01630 186 4ZZ -0.00099 -0.00271 0.00235 -0.00062 0.00355 187 4XY -0.00258 0.00753 0.00852 0.00470 -0.00740 188 4XZ 0.00203 0.00480 0.00389 -0.00231 -0.00123 189 4YZ 0.00084 0.00228 0.00785 -0.00474 0.00355 26 27 28 29 30 O O O O O Eigenvalues -- -0.46104 -0.43033 -0.42455 -0.41245 -0.39978 1 1 C 1S 0.00873 -0.02109 -0.00195 -0.00447 -0.00376 2 2S -0.01719 0.04119 0.00502 0.01077 0.01590 3 2PX 0.01945 0.02565 0.15859 0.03055 -0.09225 4 2PY 0.01307 -0.05931 0.01687 -0.08602 0.26446 5 2PZ 0.08003 0.08308 -0.06474 0.01190 -0.02340 6 3S -0.02805 0.08637 -0.00527 0.00259 0.00120 7 3PX 0.00415 0.00514 0.05347 0.02399 -0.05107 8 3PY 0.00524 -0.00707 0.00150 -0.04553 0.07944 9 3PZ 0.02798 0.04630 -0.02011 -0.02390 -0.00374 10 4XX 0.00393 0.00122 -0.00040 -0.00204 0.00832 11 4YY -0.00068 0.00557 -0.00073 0.00561 -0.01503 12 4ZZ -0.00182 -0.00904 0.00006 -0.00090 0.00517 13 4XY 0.00252 0.00047 0.00776 -0.00234 -0.00345 14 4XZ 0.00394 -0.00222 -0.00098 -0.00231 0.00064 15 4YZ 0.00562 0.00257 -0.00306 0.00918 0.00032 16 2 C 1S 0.00389 0.02685 0.00441 -0.01764 -0.01661 17 2S -0.01073 -0.05271 -0.01152 0.03748 0.03052 18 2PX 0.03388 0.01217 0.06566 0.00832 -0.01681 19 2PY 0.02754 0.03807 0.00285 0.25216 0.00096 20 2PZ -0.09803 -0.09595 0.07667 -0.12448 -0.07128 21 3S -0.00213 -0.09852 -0.00938 0.05427 0.10735 22 3PX 0.01513 0.00222 0.02996 0.00060 -0.01429 23 3PY 0.00794 0.00734 0.00407 0.07166 0.04323 24 3PZ -0.03692 -0.01160 0.02912 -0.05196 -0.03330 25 4XX 0.00190 0.00307 0.00171 -0.00163 -0.00081 26 4YY -0.00136 0.00155 -0.00054 0.00533 -0.00834 27 4ZZ -0.00271 -0.00231 -0.00009 -0.01144 0.00509 28 4XY 0.00078 -0.00127 0.00174 -0.00114 0.00151 29 4XZ -0.00179 0.00024 -0.00547 0.00107 0.00221 30 4YZ 0.00113 0.01084 -0.00084 0.00462 0.00163 31 3 C 1S 0.00389 -0.02685 0.00441 -0.01765 0.01661 32 2S -0.01073 0.05270 -0.01152 0.03748 -0.03052 33 2PX 0.03388 -0.01218 0.06565 0.00832 0.01681 34 2PY -0.02754 0.03809 -0.00285 -0.25215 0.00096 35 2PZ -0.09804 0.09595 0.07668 -0.12448 0.07127 36 3S -0.00214 0.09852 -0.00936 0.05428 -0.10734 37 3PX 0.01513 -0.00223 0.02996 0.00060 0.01429 38 3PY -0.00794 0.00735 -0.00407 -0.07165 0.04323 39 3PZ -0.03693 0.01160 0.02912 -0.05196 0.03330 40 4XX 0.00190 -0.00307 0.00171 -0.00163 0.00081 41 4YY -0.00136 -0.00155 -0.00055 0.00533 0.00834 42 4ZZ -0.00271 0.00231 -0.00009 -0.01144 -0.00509 43 4XY -0.00078 -0.00127 -0.00174 0.00114 0.00151 44 4XZ -0.00179 -0.00024 -0.00547 0.00107 -0.00221 45 4YZ -0.00113 0.01084 0.00084 -0.00462 0.00163 46 4 C 1S 0.00872 0.02109 -0.00194 -0.00447 0.00376 47 2S -0.01718 -0.04120 0.00501 0.01076 -0.01590 48 2PX 0.01944 -0.02567 0.15859 0.03054 0.09225 49 2PY -0.01307 -0.05930 -0.01688 0.08601 0.26447 50 2PZ 0.08003 -0.08307 -0.06476 0.01190 0.02342 51 3S -0.02804 -0.08637 -0.00529 0.00258 -0.00120 52 3PX 0.00414 -0.00515 0.05347 0.02399 0.05107 53 3PY -0.00524 -0.00707 -0.00150 0.04553 0.07945 54 3PZ 0.02798 -0.04629 -0.02012 -0.02390 0.00375 55 4XX 0.00393 -0.00122 -0.00040 -0.00204 -0.00832 56 4YY -0.00068 -0.00557 -0.00073 0.00561 0.01503 57 4ZZ -0.00182 0.00904 0.00006 -0.00090 -0.00517 58 4XY -0.00252 0.00047 -0.00776 0.00234 -0.00345 59 4XZ 0.00394 0.00222 -0.00098 -0.00231 -0.00064 60 4YZ -0.00562 0.00257 0.00306 -0.00918 0.00032 61 5 C 1S -0.00111 -0.00047 -0.00326 0.01167 0.01858 62 2S 0.00220 0.00083 0.00501 -0.02587 -0.03415 63 2PX 0.10740 -0.03104 -0.16652 0.03744 0.02342 64 2PY -0.01664 -0.00558 -0.00897 0.17424 0.00699 65 2PZ 0.18103 -0.06734 0.09221 -0.09500 0.02774 66 3S 0.00435 0.00807 0.02283 -0.04095 -0.09811 67 3PX 0.04836 -0.02087 -0.08344 0.02382 0.01069 68 3PY -0.00621 -0.01371 -0.00229 0.07211 0.02719 69 3PZ 0.08560 -0.03227 0.04709 -0.03465 0.01046 70 4XX 0.00346 -0.00013 0.00146 -0.00126 -0.00328 71 4YY 0.00024 -0.00126 -0.00015 -0.00452 0.00656 72 4ZZ -0.00389 0.00104 -0.00576 0.00967 -0.00163 73 4XY 0.00111 -0.00116 -0.00039 -0.00198 -0.00245 74 4XZ 0.00449 0.00032 -0.00397 -0.00103 0.00151 75 4YZ 0.00135 -0.00513 0.00048 -0.00034 0.00388 76 6 C 1S -0.00111 0.00047 -0.00326 0.01167 -0.01858 77 2S 0.00221 -0.00083 0.00501 -0.02587 0.03415 78 2PX 0.10740 0.03107 -0.16652 0.03745 -0.02342 79 2PY 0.01662 -0.00558 0.00896 -0.17423 0.00698 80 2PZ 0.18103 0.06734 0.09222 -0.09500 -0.02774 81 3S 0.00435 -0.00807 0.02283 -0.04096 0.09811 82 3PX 0.04837 0.02089 -0.08343 0.02383 -0.01069 83 3PY 0.00620 -0.01371 0.00228 -0.07211 0.02719 84 3PZ 0.08560 0.03227 0.04709 -0.03465 -0.01046 85 4XX 0.00346 0.00013 0.00146 -0.00126 0.00328 86 4YY 0.00024 0.00126 -0.00015 -0.00452 -0.00656 87 4ZZ -0.00389 -0.00104 -0.00576 0.00967 0.00163 88 4XY -0.00111 -0.00116 0.00039 0.00198 -0.00245 89 4XZ 0.00449 -0.00031 -0.00397 -0.00103 -0.00151 90 4YZ -0.00135 -0.00513 -0.00048 0.00034 0.00388 91 7 H 1S -0.01372 0.05938 -0.01076 0.05929 -0.16874 92 2S -0.00636 0.04768 -0.00991 0.04139 -0.15992 93 8 H 1S -0.05981 -0.09410 0.02837 -0.13809 -0.01950 94 2S -0.04251 -0.07829 0.02551 -0.12389 -0.01603 95 9 H 1S -0.05982 0.09411 0.02838 -0.13808 0.01950 96 2S -0.04252 0.07830 0.02552 -0.12388 0.01603 97 10 H 1S -0.01371 -0.05938 -0.01078 0.05929 0.16874 98 2S -0.00635 -0.04768 -0.00992 0.04138 0.15992 99 11 H 1S -0.09187 0.03899 -0.06097 0.08794 -0.03097 100 2S -0.06413 0.03595 -0.04613 0.08671 -0.01937 101 12 H 1S 0.09928 0.03541 -0.04866 0.01156 -0.00394 102 2S 0.06911 0.02329 -0.03883 0.00516 -0.00972 103 13 H 1S -0.09186 -0.03899 -0.06097 0.08793 0.03097 104 2S -0.06412 -0.03595 -0.04613 0.08671 0.01937 105 14 H 1S 0.09928 -0.03540 -0.04866 0.01155 0.00394 106 2S 0.06911 -0.02328 -0.03883 0.00516 0.00972 107 15 C 1S -0.01396 -0.03536 0.01413 0.00999 0.02480 108 2S 0.03076 0.07428 -0.02996 -0.02431 -0.05268 109 2PX -0.07952 0.14085 0.01601 -0.05135 -0.06950 110 2PY 0.06661 0.03513 0.00924 0.03987 0.00978 111 2PZ -0.05936 -0.16172 -0.13765 -0.08267 -0.17145 112 3S 0.03955 0.10845 -0.04497 -0.03381 -0.09982 113 3PX -0.03627 0.07196 0.01856 -0.02790 -0.04298 114 3PY 0.03085 0.00030 0.00187 0.00697 0.04392 115 3PZ -0.02172 -0.06393 -0.06751 -0.02265 -0.06264 116 4XX -0.00423 -0.01194 0.00168 -0.00034 -0.00248 117 4YY -0.00018 -0.00299 -0.00082 -0.00228 0.00826 118 4ZZ 0.00500 0.00896 0.00348 0.00466 -0.00058 119 4XY -0.00541 0.01054 0.00134 0.00579 -0.00182 120 4XZ -0.00108 0.00678 -0.00345 -0.00271 -0.00087 121 4YZ 0.00048 -0.01342 -0.00196 -0.00114 -0.00727 122 16 O 1S 0.00536 0.01235 -0.01270 0.01451 -0.01129 123 2S -0.01215 -0.02934 0.02651 -0.02771 0.02632 124 2PX 0.09939 -0.20845 -0.03652 0.00123 -0.08827 125 2PY 0.10798 -0.05669 -0.02315 -0.09211 0.05409 126 2PZ -0.03159 0.07831 0.07682 -0.00782 -0.11677 127 3S -0.02832 -0.04991 0.06485 -0.07105 0.03542 128 3PX 0.04911 -0.10842 -0.01267 0.00050 -0.06341 129 3PY 0.06244 -0.02765 -0.01540 -0.05501 0.03412 130 3PZ -0.01210 0.03314 0.04372 -0.00672 -0.07444 131 4XX 0.00571 -0.00324 -0.00941 -0.00290 -0.00400 132 4YY -0.00806 0.00226 0.00105 0.00793 -0.00045 133 4ZZ 0.00545 0.00380 0.00296 0.00243 0.00278 134 4XY -0.00077 0.00674 -0.00140 -0.00149 0.00510 135 4XZ -0.00352 -0.00328 -0.00045 -0.00044 -0.00466 136 4YZ -0.00074 -0.00310 -0.00569 -0.00057 0.00440 137 17 C 1S -0.02310 0.00000 0.00495 -0.00996 0.00000 138 2S 0.04843 0.00000 -0.01137 0.02344 0.00000 139 2PX -0.09340 -0.00003 0.27155 0.11677 0.00001 140 2PY 0.00000 0.18806 0.00002 0.00001 -0.03304 141 2PZ 0.22759 -0.00001 0.12855 -0.00306 0.00001 142 3S 0.06595 0.00000 -0.00986 0.02959 0.00000 143 3PX -0.03526 -0.00001 0.10222 0.04840 0.00000 144 3PY 0.00000 0.08425 0.00001 0.00000 -0.00651 145 3PZ 0.08653 -0.00001 0.04836 -0.00168 0.00000 146 4XX 0.00321 0.00000 -0.01839 -0.00430 0.00000 147 4YY -0.01513 0.00000 0.01075 -0.00051 0.00000 148 4ZZ 0.00936 0.00000 0.00669 0.00390 0.00000 149 4XY 0.00000 0.00402 0.00000 0.00000 -0.00826 150 4XZ 0.01032 0.00000 -0.00511 -0.00500 0.00000 151 4YZ 0.00000 -0.01138 0.00000 0.00000 -0.00340 152 18 C 1S -0.01396 0.03536 0.01414 0.00999 -0.02480 153 2S 0.03076 -0.07427 -0.02997 -0.02431 0.05268 154 2PX -0.07952 -0.14085 0.01597 -0.05137 0.06950 155 2PY -0.06661 0.03513 -0.00923 -0.03986 0.00979 156 2PZ -0.05936 0.16175 -0.13763 -0.08266 0.17143 157 3S 0.03956 -0.10843 -0.04499 -0.03382 0.09982 158 3PX -0.03627 -0.07196 0.01854 -0.02791 0.04298 159 3PY -0.03085 0.00030 -0.00187 -0.00697 0.04392 160 3PZ -0.02172 0.06394 -0.06750 -0.02265 0.06263 161 4XX -0.00423 0.01194 0.00168 -0.00034 0.00248 162 4YY -0.00018 0.00299 -0.00082 -0.00228 -0.00826 163 4ZZ 0.00500 -0.00896 0.00348 0.00466 0.00058 164 4XY 0.00541 0.01054 -0.00134 -0.00578 -0.00182 165 4XZ -0.00108 -0.00678 -0.00345 -0.00271 0.00087 166 4YZ -0.00048 -0.01342 0.00195 0.00114 -0.00727 167 19 H 1S 0.05611 0.14100 0.06253 0.04822 0.07342 168 2S 0.03503 0.10711 0.04713 0.05333 0.06969 169 20 H 1S 0.13504 -0.00001 0.09108 0.02228 0.00000 170 2S 0.09072 -0.00001 0.06954 0.00693 0.00000 171 21 H 1S 0.04642 0.00002 -0.18450 -0.05796 0.00000 172 2S 0.03138 0.00001 -0.14576 -0.05121 0.00000 173 22 H 1S 0.05612 -0.14101 0.06250 0.04821 -0.07342 174 2S 0.03504 -0.10712 0.04711 0.05332 -0.06968 175 23 O 1S 0.00536 -0.01235 -0.01270 0.01451 0.01129 176 2S -0.01215 0.02933 0.02651 -0.02771 -0.02632 177 2PX 0.09939 0.20846 -0.03648 0.00124 0.08827 178 2PY -0.10798 -0.05669 0.02314 0.09210 0.05410 179 2PZ -0.03160 -0.07832 0.07680 -0.00783 0.11677 180 3S -0.02832 0.04990 0.06487 -0.07105 -0.03541 181 3PX 0.04911 0.10843 -0.01265 0.00050 0.06341 182 3PY -0.06244 -0.02765 0.01540 0.05500 0.03412 183 3PZ -0.01210 -0.03315 0.04371 -0.00672 0.07444 184 4XX 0.00571 0.00324 -0.00941 -0.00290 0.00400 185 4YY -0.00806 -0.00226 0.00105 0.00793 0.00045 186 4ZZ 0.00545 -0.00380 0.00296 0.00243 -0.00278 187 4XY 0.00078 0.00674 0.00140 0.00149 0.00510 188 4XZ -0.00352 0.00328 -0.00045 -0.00044 0.00466 189 4YZ 0.00074 -0.00310 0.00569 0.00057 0.00440 31 32 33 34 35 O O O O O Eigenvalues -- -0.38817 -0.38000 -0.37525 -0.34913 -0.34164 1 1 C 1S 0.00421 -0.01986 0.00242 0.00353 -0.01710 2 2S -0.00964 0.04861 -0.00385 -0.00591 0.03895 3 2PX -0.08413 0.14414 -0.09585 0.10508 0.11969 4 2PY -0.01458 0.16213 0.03033 0.08431 0.06922 5 2PZ -0.12709 0.08180 0.18321 0.04176 -0.05918 6 3S -0.01708 0.05597 -0.00961 -0.02322 0.05466 7 3PX -0.03147 0.08115 -0.04699 0.04922 0.03741 8 3PY -0.00343 0.05267 0.00350 0.04441 0.02636 9 3PZ -0.05348 0.04472 0.07879 0.03845 -0.04148 10 4XX 0.00477 0.00128 -0.00826 0.00177 -0.00293 11 4YY 0.00002 -0.00717 -0.00165 -0.00683 -0.00244 12 4ZZ -0.00415 0.00290 0.00957 0.00349 0.00302 13 4XY -0.00546 0.00425 -0.00171 -0.00605 0.00301 14 4XZ 0.00598 0.00071 0.00047 -0.00441 -0.00687 15 4YZ -0.00219 0.00377 0.00350 -0.00015 -0.00207 16 2 C 1S 0.00258 -0.00595 -0.00720 0.00066 -0.00642 17 2S -0.00727 0.01815 0.01526 -0.00105 0.01458 18 2PX -0.03983 0.05113 -0.03084 0.03984 0.01745 19 2PY 0.11486 0.00800 -0.16747 -0.09292 -0.00523 20 2PZ 0.09001 -0.13143 -0.16009 -0.02745 0.01693 21 3S -0.00978 0.01940 0.03589 -0.00644 0.02548 22 3PX -0.01854 0.03166 -0.01857 0.01900 0.01410 23 3PY 0.03902 0.01451 -0.06402 -0.03244 0.00260 24 3PZ 0.03912 -0.03147 -0.07387 -0.00977 0.00218 25 4XX 0.00061 0.00117 -0.00188 0.00003 -0.00110 26 4YY 0.00142 -0.00530 -0.00247 -0.00289 -0.00129 27 4ZZ -0.00317 0.00267 0.00431 0.00384 0.00271 28 4XY -0.00063 -0.00374 -0.00093 -0.00008 -0.00137 29 4XZ 0.00300 -0.00473 0.00123 -0.00174 -0.00299 30 4YZ 0.00017 0.00921 -0.00078 -0.00234 -0.00270 31 3 C 1S 0.00258 0.00595 -0.00720 0.00066 0.00642 32 2S -0.00727 -0.01815 0.01526 -0.00105 -0.01458 33 2PX -0.03982 -0.05113 -0.03086 0.03983 -0.01744 34 2PY -0.11487 0.00796 0.16748 0.09292 -0.00523 35 2PZ 0.09000 0.13145 -0.16006 -0.02745 -0.01694 36 3S -0.00978 -0.01940 0.03589 -0.00644 -0.02548 37 3PX -0.01853 -0.03166 -0.01858 0.01900 -0.01410 38 3PY -0.03902 0.01450 0.06403 0.03244 0.00260 39 3PZ 0.03912 0.03148 -0.07386 -0.00977 -0.00219 40 4XX 0.00061 -0.00117 -0.00188 0.00003 0.00110 41 4YY 0.00142 0.00530 -0.00247 -0.00289 0.00129 42 4ZZ -0.00317 -0.00267 0.00431 0.00384 -0.00271 43 4XY 0.00063 -0.00374 0.00093 0.00008 -0.00138 44 4XZ 0.00300 0.00473 0.00123 -0.00174 0.00299 45 4YZ -0.00017 0.00921 0.00078 0.00234 -0.00270 46 4 C 1S 0.00421 0.01986 0.00242 0.00353 0.01710 47 2S -0.00964 -0.04861 -0.00385 -0.00592 -0.03895 48 2PX -0.08413 -0.14413 -0.09587 0.10506 -0.11970 49 2PY 0.01460 0.16214 -0.03032 -0.08431 0.06921 50 2PZ -0.12708 -0.08182 0.18320 0.04176 0.05919 51 3S -0.01707 -0.05597 -0.00962 -0.02322 -0.05467 52 3PX -0.03147 -0.08115 -0.04700 0.04921 -0.03742 53 3PY 0.00343 0.05267 -0.00350 -0.04442 0.02636 54 3PZ -0.05347 -0.04474 0.07878 0.03845 0.04148 55 4XX 0.00477 -0.00128 -0.00826 0.00177 0.00293 56 4YY 0.00002 0.00717 -0.00165 -0.00683 0.00244 57 4ZZ -0.00415 -0.00290 0.00956 0.00349 -0.00302 58 4XY 0.00546 0.00425 0.00171 0.00605 0.00300 59 4XZ 0.00598 -0.00071 0.00047 -0.00441 0.00687 60 4YZ 0.00219 0.00378 -0.00350 0.00015 -0.00207 61 5 C 1S 0.00856 0.00202 0.00778 0.01190 0.00526 62 2S -0.01860 -0.00257 -0.01595 -0.03042 -0.00820 63 2PX 0.13743 0.06377 0.10865 -0.01470 0.22988 64 2PY 0.08257 0.01346 -0.09708 0.28139 -0.00078 65 2PZ 0.12482 -0.19814 -0.08113 -0.03074 0.12848 66 3S -0.02761 -0.02616 -0.03003 -0.02565 -0.04355 67 3PX 0.06480 0.02823 0.04749 -0.01405 0.12122 68 3PY 0.03698 0.03113 -0.05220 0.13716 0.01110 69 3PZ 0.05527 -0.09174 -0.03936 -0.01830 0.06343 70 4XX 0.01076 -0.00619 -0.00411 0.00430 0.00446 71 4YY -0.00292 0.00272 0.00134 -0.01097 0.00105 72 4ZZ -0.00519 0.00558 0.00485 0.00963 -0.00279 73 4XY 0.00009 0.00130 0.00117 0.00203 0.01336 74 4XZ 0.01087 0.00248 0.00003 -0.00205 0.01142 75 4YZ 0.00059 -0.01184 0.00012 -0.00059 0.00902 76 6 C 1S 0.00856 -0.00202 0.00778 0.01190 -0.00526 77 2S -0.01860 0.00258 -0.01595 -0.03042 0.00820 78 2PX 0.13743 -0.06379 0.10864 -0.01472 -0.22988 79 2PY -0.08258 0.01345 0.09709 -0.28138 -0.00077 80 2PZ 0.12481 0.19816 -0.08109 -0.03075 -0.12848 81 3S -0.02761 0.02617 -0.03003 -0.02565 0.04355 82 3PX 0.06480 -0.02824 0.04749 -0.01406 -0.12122 83 3PY -0.03698 0.03112 0.05221 -0.13716 0.01111 84 3PZ 0.05527 0.09175 -0.03935 -0.01830 -0.06343 85 4XX 0.01076 0.00619 -0.00411 0.00430 -0.00447 86 4YY -0.00292 -0.00271 0.00134 -0.01097 -0.00105 87 4ZZ -0.00519 -0.00558 0.00485 0.00963 0.00279 88 4XY -0.00009 0.00130 -0.00117 -0.00203 0.01336 89 4XZ 0.01087 -0.00248 0.00003 -0.00205 -0.01142 90 4YZ -0.00059 -0.01184 -0.00012 0.00059 0.00902 91 7 H 1S 0.00275 -0.08600 -0.01757 -0.06433 -0.03170 92 2S 0.00595 -0.09192 -0.01677 -0.04901 -0.03558 93 8 H 1S -0.00088 -0.07311 -0.00646 0.02311 0.02171 94 2S -0.00417 -0.07455 -0.00315 0.02511 0.01989 95 9 H 1S -0.00088 0.07311 -0.00645 0.02310 -0.02171 96 2S -0.00417 0.07455 -0.00314 0.02510 -0.01989 97 10 H 1S 0.00276 0.08600 -0.01756 -0.06433 0.03170 98 2S 0.00595 0.09192 -0.01676 -0.04900 0.03557 99 11 H 1S -0.05907 0.12810 0.03207 0.07684 -0.07520 100 2S -0.05253 0.11049 0.04106 0.07305 -0.06839 101 12 H 1S 0.12548 0.03437 -0.00303 0.03579 -0.17385 102 2S 0.11661 0.02988 0.00124 0.04073 -0.16652 103 13 H 1S -0.05907 -0.12811 0.03204 0.07683 0.07520 104 2S -0.05253 -0.11050 0.04104 0.07304 0.06840 105 14 H 1S 0.12548 -0.03438 -0.00304 0.03579 0.17385 106 2S 0.11661 -0.02989 0.00123 0.04073 0.16652 107 15 C 1S -0.01412 0.00681 0.00597 -0.00680 -0.03235 108 2S 0.02778 -0.00495 -0.01598 0.01536 0.06674 109 2PX 0.19409 0.01946 0.07574 0.01210 0.01531 110 2PY 0.00422 0.01174 -0.00155 -0.20821 0.03099 111 2PZ 0.02733 0.12164 -0.14255 0.00447 -0.01493 112 3S 0.05367 -0.07595 -0.02190 0.03704 0.12648 113 3PX 0.08299 0.01953 0.03154 0.01137 0.02557 114 3PY 0.00939 0.02308 -0.00923 -0.08167 0.00270 115 3PZ 0.01980 0.03243 -0.06261 0.00165 0.00800 116 4XX -0.00895 -0.00208 -0.01278 -0.00408 -0.01116 117 4YY 0.00281 0.00374 0.00022 0.00832 -0.00259 118 4ZZ 0.00205 -0.00252 0.01368 -0.00584 0.00854 119 4XY 0.00174 0.00299 -0.00002 -0.00711 0.00595 120 4XZ 0.00481 -0.00406 0.00457 0.00190 -0.00169 121 4YZ -0.00054 0.00987 -0.00143 0.00145 -0.00228 122 16 O 1S -0.01784 0.00402 -0.01359 -0.03014 0.02840 123 2S 0.04068 -0.01303 0.02873 0.05903 -0.05930 124 2PX -0.14129 0.08077 -0.15476 -0.05098 0.02391 125 2PY 0.03493 0.01051 0.02333 0.16547 -0.14343 126 2PZ 0.13390 0.10747 0.08067 0.01101 0.14700 127 3S 0.07113 0.00198 0.06061 0.14817 -0.13104 128 3PX -0.08334 0.06321 -0.08877 -0.03644 0.02480 129 3PY 0.03181 0.00419 0.02649 0.10629 -0.09080 130 3PZ 0.08246 0.07179 0.05071 0.01046 0.09732 131 4XX -0.00125 0.00273 -0.00654 -0.00268 0.00341 132 4YY -0.00192 -0.00225 -0.00204 -0.01240 0.00646 133 4ZZ -0.00028 -0.00289 0.00376 -0.00039 0.00256 134 4XY 0.00638 -0.00282 0.00609 -0.00020 -0.00299 135 4XZ 0.00325 0.00448 0.00048 -0.00109 0.00116 136 4YZ -0.00517 -0.00345 -0.00364 0.00143 -0.00552 137 17 C 1S 0.01712 0.00000 0.01036 0.02481 0.00000 138 2S -0.03648 0.00000 -0.02339 -0.06066 0.00000 139 2PX 0.08256 -0.00001 0.15033 -0.07289 0.00000 140 2PY 0.00000 0.00071 0.00000 0.00000 0.14805 141 2PZ -0.11195 0.00000 -0.01752 0.11602 -0.00001 142 3S -0.04091 0.00000 -0.01456 -0.07185 0.00000 143 3PX 0.03811 0.00000 0.05971 -0.04342 0.00000 144 3PY 0.00000 0.00455 0.00000 0.00000 0.05354 145 3PZ -0.04366 0.00000 -0.01478 0.05137 0.00000 146 4XX -0.00944 0.00000 -0.01649 -0.00341 0.00000 147 4YY 0.02210 0.00000 0.01868 0.00462 0.00000 148 4ZZ -0.01142 0.00000 -0.00181 0.00115 0.00000 149 4XY 0.00000 0.00493 0.00000 0.00000 0.01242 150 4XZ -0.00122 0.00000 -0.00146 0.00615 0.00000 151 4YZ 0.00000 0.00590 0.00000 0.00000 -0.00239 152 18 C 1S -0.01412 -0.00681 0.00597 -0.00680 0.03235 153 2S 0.02778 0.00495 -0.01597 0.01536 -0.06674 154 2PX 0.19410 -0.01947 0.07573 0.01210 -0.01531 155 2PY -0.00422 0.01173 0.00156 0.20822 0.03098 156 2PZ 0.02732 -0.12162 -0.14257 0.00446 0.01492 157 3S 0.05367 0.07595 -0.02188 0.03704 -0.12649 158 3PX 0.08300 -0.01953 0.03153 0.01137 -0.02557 159 3PY -0.00939 0.02308 0.00923 0.08167 0.00270 160 3PZ 0.01980 -0.03242 -0.06262 0.00165 -0.00800 161 4XX -0.00895 0.00208 -0.01278 -0.00408 0.01116 162 4YY 0.00281 -0.00374 0.00022 0.00832 0.00259 163 4ZZ 0.00205 0.00252 0.01368 -0.00585 -0.00854 164 4XY -0.00174 0.00299 0.00003 0.00711 0.00595 165 4XZ 0.00481 0.00406 0.00457 0.00190 0.00169 166 4YZ 0.00054 0.00987 0.00143 -0.00145 -0.00228 167 19 H 1S 0.00446 -0.07388 0.08759 -0.05221 0.05905 168 2S -0.00010 -0.06561 0.08970 -0.04624 0.04229 169 20 H 1S -0.08201 0.00000 -0.00733 0.03343 0.00000 170 2S -0.06109 0.00000 0.00074 0.04126 0.00000 171 21 H 1S -0.05910 0.00001 -0.11242 -0.00301 0.00000 172 2S -0.04279 0.00001 -0.09666 0.00743 0.00000 173 22 H 1S 0.00446 0.07387 0.08760 -0.05221 -0.05904 174 2S -0.00010 0.06560 0.08971 -0.04624 -0.04228 175 23 O 1S -0.01784 -0.00402 -0.01359 -0.03014 -0.02840 176 2S 0.04069 0.01302 0.02873 0.05903 0.05930 177 2PX -0.14129 -0.08075 -0.15477 -0.05098 -0.02391 178 2PY -0.03493 0.01051 -0.02333 -0.16547 -0.14342 179 2PZ 0.13390 -0.10748 0.08066 0.01101 -0.14700 180 3S 0.07113 -0.00200 0.06061 0.14818 0.13104 181 3PX -0.08334 -0.06320 -0.08878 -0.03645 -0.02480 182 3PY -0.03181 0.00419 -0.02649 -0.10629 -0.09079 183 3PZ 0.08246 -0.07179 0.05070 0.01046 -0.09732 184 4XX -0.00125 -0.00273 -0.00654 -0.00268 -0.00341 185 4YY -0.00192 0.00225 -0.00204 -0.01240 -0.00646 186 4ZZ -0.00028 0.00289 0.00376 -0.00039 -0.00256 187 4XY -0.00638 -0.00282 -0.00609 0.00020 -0.00299 188 4XZ 0.00325 -0.00447 0.00048 -0.00109 -0.00116 189 4YZ 0.00517 -0.00345 0.00364 -0.00143 -0.00552 36 37 38 39 40 O O O O O Eigenvalues -- -0.31704 -0.30652 -0.30442 -0.26324 -0.25404 1 1 C 1S -0.00179 0.00491 0.00413 0.01376 0.01571 2 2S 0.00620 -0.00641 -0.01704 -0.01987 -0.02670 3 2PX 0.11810 0.09619 0.01891 0.00342 0.15450 4 2PY -0.03639 -0.00245 -0.18568 -0.02544 -0.01771 5 2PZ -0.03043 -0.23508 0.02733 0.03996 0.10296 6 3S -0.00831 -0.05439 -0.00228 -0.11498 -0.13714 7 3PX 0.07895 0.04230 0.00281 -0.00270 0.06651 8 3PY -0.04028 -0.02389 -0.06306 -0.05971 -0.04238 9 3PZ -0.02212 -0.09387 0.03052 0.03780 0.06525 10 4XX 0.00051 0.00998 -0.00838 -0.00089 -0.00098 11 4YY 0.00273 -0.00114 0.01899 0.00083 -0.00015 12 4ZZ -0.00208 -0.00782 -0.00828 0.00334 0.00255 13 4XY 0.00207 0.00280 -0.00035 0.00332 0.00494 14 4XZ -0.00379 0.00250 -0.00124 0.01017 -0.00447 15 4YZ -0.00167 -0.00769 -0.00315 0.00173 0.00335 16 2 C 1S 0.00379 0.01473 -0.00078 -0.00551 -0.00530 17 2S -0.01055 -0.04346 0.00571 0.00502 0.00525 18 2PX 0.01877 0.00276 0.00483 0.29966 0.03906 19 2PY 0.00169 0.02007 0.13475 0.00517 -0.00695 20 2PZ 0.04662 0.21612 0.02723 0.00749 -0.05516 21 3S 0.01606 0.00916 -0.02188 0.04138 0.05665 22 3PX 0.01402 0.00568 0.00107 0.20303 0.00633 23 3PY 0.01488 0.05733 0.04859 0.00038 -0.01070 24 3PZ 0.00050 0.06233 0.02882 -0.00759 -0.04460 25 4XX 0.00017 0.00080 0.00054 -0.00099 0.00077 26 4YY 0.00204 0.00182 0.00593 0.00014 -0.00116 27 4ZZ -0.00011 0.00055 -0.00886 -0.00223 -0.00258 28 4XY -0.00152 -0.00005 -0.00029 0.01294 -0.00319 29 4XZ -0.00219 -0.00209 0.00034 0.00067 -0.00329 30 4YZ -0.00335 -0.01851 0.00473 0.00183 0.00482 31 3 C 1S -0.00379 -0.01473 -0.00078 -0.00551 0.00530 32 2S 0.01056 0.04346 0.00569 0.00503 -0.00525 33 2PX -0.01877 -0.00277 0.00483 0.29967 -0.03899 34 2PY 0.00169 0.02000 -0.13476 -0.00515 -0.00695 35 2PZ -0.04662 -0.21611 0.02734 0.00748 0.05516 36 3S -0.01606 -0.00917 -0.02187 0.04139 -0.05663 37 3PX -0.01402 -0.00569 0.00107 0.20303 -0.00629 38 3PY 0.01487 0.05730 -0.04863 -0.00037 -0.01070 39 3PZ -0.00050 -0.06231 0.02886 -0.00760 0.04459 40 4XX -0.00017 -0.00080 0.00054 -0.00099 -0.00077 41 4YY -0.00204 -0.00182 0.00593 0.00014 0.00116 42 4ZZ 0.00011 -0.00056 -0.00886 -0.00223 0.00258 43 4XY -0.00152 -0.00005 0.00029 -0.01294 -0.00320 44 4XZ 0.00219 0.00209 0.00034 0.00067 0.00329 45 4YZ -0.00335 -0.01852 -0.00472 -0.00183 0.00482 46 4 C 1S 0.00179 -0.00491 0.00413 0.01377 -0.01570 47 2S -0.00620 0.00641 -0.01704 -0.01987 0.02670 48 2PX -0.11810 -0.09618 0.01895 0.00346 -0.15449 49 2PY -0.03639 -0.00236 0.18568 0.02544 -0.01771 50 2PZ 0.03043 0.23509 0.02721 0.03999 -0.10295 51 3S 0.00831 0.05439 -0.00230 -0.11502 0.13711 52 3PX -0.07895 -0.04230 0.00283 -0.00268 -0.06651 53 3PY -0.04028 -0.02387 0.06307 0.05972 -0.04236 54 3PZ 0.02211 0.09388 0.03047 0.03782 -0.06525 55 4XX -0.00051 -0.00998 -0.00838 -0.00089 0.00098 56 4YY -0.00273 0.00116 0.01899 0.00083 0.00015 57 4ZZ 0.00208 0.00782 -0.00829 0.00334 -0.00255 58 4XY 0.00207 0.00280 0.00035 -0.00332 0.00494 59 4XZ 0.00379 -0.00250 -0.00124 0.01017 0.00447 60 4YZ -0.00167 -0.00769 0.00315 -0.00173 0.00334 61 5 C 1S -0.00008 0.00784 -0.00544 0.01116 0.00300 62 2S -0.00751 -0.01785 0.01116 -0.02735 -0.00365 63 2PX 0.11335 0.08300 0.01226 0.02969 0.07946 64 2PY -0.00866 -0.01299 -0.17630 -0.02883 -0.00760 65 2PZ 0.01270 -0.18931 -0.01865 -0.05205 0.02112 66 3S 0.02404 -0.04755 0.02668 -0.03072 -0.04554 67 3PX 0.04564 0.05899 0.00635 0.00026 0.06387 68 3PY -0.00927 -0.01007 -0.08475 -0.02923 -0.00460 69 3PZ 0.00748 -0.08892 -0.01559 -0.00179 -0.02173 70 4XX 0.00191 -0.00939 -0.00731 -0.00410 0.00521 71 4YY -0.00164 -0.00021 0.00900 -0.00113 -0.00056 72 4ZZ -0.00037 0.01205 -0.00488 0.00609 -0.00341 73 4XY 0.00745 0.00492 -0.00355 -0.00077 0.00499 74 4XZ 0.00460 -0.00367 0.00028 -0.00246 0.00609 75 4YZ 0.00071 -0.01183 0.00265 -0.00019 0.00109 76 6 C 1S 0.00008 -0.00784 -0.00543 0.01116 -0.00299 77 2S 0.00751 0.01786 0.01115 -0.02735 0.00365 78 2PX -0.11335 -0.08299 0.01229 0.02971 -0.07946 79 2PY -0.00865 -0.01290 0.17631 0.02884 -0.00760 80 2PZ -0.01270 0.18930 -0.01874 -0.05204 -0.02113 81 3S -0.02404 0.04757 0.02665 -0.03073 0.04553 82 3PX -0.04564 -0.05898 0.00637 0.00028 -0.06387 83 3PY -0.00926 -0.01002 0.08475 0.02923 -0.00460 84 3PZ -0.00748 0.08891 -0.01563 -0.00179 0.02174 85 4XX -0.00191 0.00938 -0.00731 -0.00410 -0.00521 86 4YY 0.00164 0.00022 0.00900 -0.00113 0.00056 87 4ZZ 0.00037 -0.01206 -0.00487 0.00609 0.00341 88 4XY 0.00745 0.00492 0.00354 0.00077 0.00499 89 4XZ -0.00460 0.00367 0.00028 -0.00245 -0.00609 90 4YZ 0.00071 -0.01183 -0.00265 0.00018 0.00109 91 7 H 1S 0.02591 -0.01109 0.14786 0.00640 -0.00175 92 2S 0.00627 -0.01092 0.17492 0.00074 0.00943 93 8 H 1S 0.02396 0.11700 -0.04750 -0.01112 -0.03561 94 2S 0.03336 0.15215 -0.05553 -0.01305 -0.04199 95 9 H 1S -0.02396 -0.11703 -0.04743 -0.01113 0.03561 96 2S -0.03336 -0.15218 -0.05545 -0.01307 0.04199 97 10 H 1S -0.02591 0.01117 0.14785 0.00639 0.00174 98 2S -0.00626 0.01101 0.17491 0.00074 -0.00944 99 11 H 1S -0.00423 0.13729 -0.03232 0.02704 -0.02361 100 2S -0.00358 0.15665 -0.04336 0.06087 -0.04638 101 12 H 1S -0.06894 0.04271 -0.04243 -0.02281 -0.06122 102 2S -0.07277 0.05016 -0.04507 -0.01066 -0.07722 103 13 H 1S 0.00423 -0.13731 -0.03224 0.02703 0.02361 104 2S 0.00358 -0.15668 -0.04327 0.06085 0.04640 105 14 H 1S 0.06894 -0.04273 -0.04240 -0.02284 0.06122 106 2S 0.07277 -0.05019 -0.04504 -0.01069 0.07722 107 15 C 1S 0.01367 0.00224 -0.00698 -0.01625 -0.01004 108 2S -0.02590 -0.00907 0.01670 0.03697 0.02688 109 2PX 0.13536 -0.05225 -0.01645 0.01007 0.07592 110 2PY 0.03802 -0.01497 -0.27576 0.00574 -0.00994 111 2PZ -0.00225 -0.07182 -0.01590 0.00851 0.13022 112 3S -0.08593 -0.00707 0.03833 0.07550 0.03246 113 3PX 0.01450 -0.04300 -0.01791 0.05250 -0.01331 114 3PY 0.07764 -0.03086 -0.11464 0.01079 -0.00866 115 3PZ 0.00241 -0.02251 -0.02262 0.02021 0.03129 116 4XX -0.01220 -0.00431 -0.00855 -0.00927 0.01320 117 4YY 0.00784 -0.00124 0.01617 0.00316 -0.00315 118 4ZZ 0.00295 0.00631 -0.00939 0.00525 -0.01143 119 4XY -0.00110 -0.00105 -0.00099 0.00060 0.00652 120 4XZ 0.00863 0.00258 0.00063 -0.00936 0.01217 121 4YZ 0.00305 -0.00533 0.00574 0.00228 0.00565 122 16 O 1S -0.02624 0.00725 -0.02124 0.00251 -0.00371 123 2S 0.04882 -0.01359 0.03933 -0.00779 0.01048 124 2PX -0.12578 -0.06780 -0.08665 0.12077 -0.18067 125 2PY 0.37897 -0.08089 0.13340 0.01724 -0.12279 126 2PZ 0.03119 -0.08637 0.00212 0.25544 -0.32242 127 3S 0.09783 -0.04154 0.10742 0.01192 0.01431 128 3PX -0.08563 -0.05120 -0.06131 0.08931 -0.15029 129 3PY 0.26080 -0.05235 0.09399 0.00224 -0.09313 130 3PZ 0.01861 -0.06025 0.00611 0.18470 -0.23478 131 4XX -0.00099 -0.00163 -0.00463 0.00566 -0.00118 132 4YY -0.01729 0.00439 -0.00836 -0.00133 0.00713 133 4ZZ 0.00089 0.00168 -0.00089 -0.00378 -0.00512 134 4XY 0.01103 0.00140 -0.00087 -0.00284 0.00456 135 4XZ 0.00166 -0.00262 -0.00053 0.00253 -0.00262 136 4YZ 0.00053 0.00274 0.00333 -0.00884 0.01006 137 17 C 1S 0.00000 0.00001 0.02319 -0.00773 0.00000 138 2S 0.00000 -0.00002 -0.06031 0.02160 0.00000 139 2PX 0.00000 -0.00001 -0.04497 -0.05138 -0.00001 140 2PY -0.13342 0.03974 -0.00001 0.00000 -0.00968 141 2PZ 0.00000 0.00002 0.09423 -0.07829 -0.00001 142 3S 0.00000 -0.00002 -0.06725 0.03162 0.00000 143 3PX 0.00000 -0.00001 -0.02818 -0.01895 0.00000 144 3PY 0.01516 0.00519 0.00000 0.00001 -0.04423 145 3PZ 0.00000 0.00001 0.03711 0.04345 0.00000 146 4XX 0.00000 0.00000 -0.00563 0.01349 0.00000 147 4YY 0.00000 0.00000 0.00563 0.00731 0.00000 148 4ZZ 0.00000 0.00000 0.00218 -0.02288 0.00000 149 4XY -0.01760 -0.00125 0.00000 0.00000 -0.01204 150 4XZ 0.00000 0.00000 0.00356 0.00092 0.00000 151 4YZ 0.01269 -0.00809 0.00000 0.00000 -0.02110 152 18 C 1S -0.01367 -0.00224 -0.00697 -0.01626 0.01003 153 2S 0.02590 0.00908 0.01669 0.03698 -0.02687 154 2PX -0.13536 0.05224 -0.01648 0.01009 -0.07592 155 2PY 0.03802 -0.01483 0.27576 -0.00574 -0.00995 156 2PZ 0.00226 0.07180 -0.01594 0.00855 -0.13022 157 3S 0.08593 0.00709 0.03832 0.07551 -0.03245 158 3PX -0.01450 0.04299 -0.01793 0.05251 0.01332 159 3PY 0.07764 -0.03080 0.11465 -0.01078 -0.00866 160 3PZ -0.00241 0.02249 -0.02262 0.02021 -0.03128 161 4XX 0.01220 0.00430 -0.00856 -0.00927 -0.01321 162 4YY -0.00784 0.00125 0.01617 0.00316 0.00315 163 4ZZ -0.00295 -0.00632 -0.00939 0.00525 0.01143 164 4XY -0.00110 -0.00105 0.00099 -0.00060 0.00652 165 4XZ -0.00863 -0.00258 0.00063 -0.00936 -0.01217 166 4YZ 0.00305 -0.00534 -0.00574 -0.00228 0.00565 167 19 H 1S 0.00164 0.05014 -0.06988 0.02353 -0.09905 168 2S 0.00964 0.07027 -0.08206 0.02042 -0.12789 169 20 H 1S 0.00000 0.00001 0.02987 -0.10519 -0.00002 170 2S 0.00000 0.00001 0.04604 -0.19866 -0.00003 171 21 H 1S 0.00000 -0.00001 -0.01954 0.07631 0.00001 172 2S 0.00000 0.00000 -0.00804 0.08575 0.00002 173 22 H 1S -0.00164 -0.05018 -0.06985 0.02350 0.09907 174 2S -0.00964 -0.07031 -0.08202 0.02038 0.12791 175 23 O 1S 0.02624 -0.00726 -0.02124 0.00251 0.00371 176 2S -0.04882 0.01361 0.03933 -0.00779 -0.01049 177 2PX 0.12577 0.06776 -0.08668 0.12074 0.18071 178 2PY 0.37897 -0.08095 -0.13337 -0.01720 -0.12279 179 2PZ -0.03120 0.08636 0.00209 0.25536 0.32250 180 3S -0.09784 0.04159 0.10741 0.01193 -0.01431 181 3PX 0.08562 0.05117 -0.06133 0.08928 0.15033 182 3PY 0.26080 -0.05239 -0.09398 -0.00221 -0.09313 183 3PZ -0.01862 0.06025 0.00608 0.18464 0.23483 184 4XX 0.00099 0.00162 -0.00463 0.00566 0.00118 185 4YY 0.01729 -0.00440 -0.00836 -0.00133 -0.00713 186 4ZZ -0.00089 -0.00168 -0.00089 -0.00378 0.00512 187 4XY 0.01103 0.00140 0.00087 0.00284 0.00456 188 4XZ -0.00166 0.00262 -0.00053 0.00253 0.00262 189 4YZ 0.00052 0.00273 -0.00333 0.00883 0.01007 41 42 43 44 45 O V V V V Eigenvalues -- -0.23235 0.01468 0.07639 0.09035 0.11844 1 1 C 1S 0.01306 0.00310 -0.04077 0.01674 0.01219 2 2S -0.02044 -0.00015 0.06450 -0.01888 -0.02880 3 2PX 0.11591 -0.00735 0.00637 0.02044 0.01155 4 2PY -0.02086 -0.00142 -0.09013 -0.00179 0.11599 5 2PZ 0.03837 0.00462 -0.00287 -0.00931 -0.04990 6 3S -0.11281 -0.06798 0.53657 -0.27287 -0.15857 7 3PX 0.03902 0.12369 -0.01576 0.09415 0.01973 8 3PY -0.05102 -0.01608 -0.18131 -0.05715 0.45481 9 3PZ 0.04838 0.03133 0.04271 0.06592 -0.00167 10 4XX 0.00413 -0.00548 0.00041 -0.01424 -0.00756 11 4YY 0.00039 0.00039 -0.01409 0.00309 0.01136 12 4ZZ -0.00187 0.00539 0.00692 0.01469 -0.00325 13 4XY 0.00173 0.00120 0.00057 0.00025 -0.00073 14 4XZ -0.01334 0.02506 -0.00043 -0.00119 -0.00192 15 4YZ 0.00110 0.00039 -0.00065 -0.00788 0.00555 16 2 C 1S -0.00293 -0.00060 -0.02751 -0.02046 0.03442 17 2S 0.00089 0.00281 0.07069 0.03650 -0.02421 18 2PX -0.24472 0.40490 0.00427 -0.03749 0.02738 19 2PY 0.00721 -0.00301 -0.03757 -0.01500 0.10412 20 2PZ -0.02576 0.03037 0.03906 -0.04856 -0.15588 21 3S 0.02109 -0.00420 0.22370 0.19291 -0.74418 22 3PX -0.18683 0.55933 -0.01723 -0.03153 0.03206 23 3PY 0.00661 -0.01253 -0.07092 -0.07945 0.25592 24 3PZ -0.03292 0.04322 0.12011 -0.06505 -0.29450 25 4XX 0.00054 -0.00012 -0.00445 -0.00281 -0.00503 26 4YY 0.00005 0.00027 0.00467 0.00390 0.00335 27 4ZZ -0.00230 0.00006 -0.00275 -0.00734 0.00816 28 4XY -0.01116 -0.02328 0.00007 -0.00300 0.00244 29 4XZ -0.00283 0.00128 -0.00017 -0.00228 0.00042 30 4YZ -0.00042 -0.00169 0.00978 -0.00109 -0.01747 31 3 C 1S -0.00293 0.00060 -0.02751 -0.02046 0.03442 32 2S 0.00090 -0.00282 0.07069 0.03650 -0.02421 33 2PX -0.24472 -0.40490 0.00425 -0.03748 0.02740 34 2PY -0.00722 -0.00302 0.03756 0.01500 -0.10411 35 2PZ -0.02577 -0.03037 0.03907 -0.04856 -0.15588 36 3S 0.02109 0.00421 0.22371 0.19290 -0.74419 37 3PX -0.18682 -0.55933 -0.01725 -0.03152 0.03208 38 3PY -0.00661 -0.01254 0.07091 0.07944 -0.25592 39 3PZ -0.03292 -0.04322 0.12012 -0.06504 -0.29446 40 4XX 0.00053 0.00013 -0.00445 -0.00281 -0.00503 41 4YY 0.00005 -0.00027 0.00467 0.00390 0.00335 42 4ZZ -0.00230 -0.00006 -0.00275 -0.00734 0.00816 43 4XY 0.01117 -0.02328 -0.00007 0.00300 -0.00244 44 4XZ -0.00283 -0.00128 -0.00017 -0.00228 0.00042 45 4YZ 0.00042 -0.00169 -0.00978 0.00109 0.01747 46 4 C 1S 0.01306 -0.00310 -0.04077 0.01674 0.01219 47 2S -0.02044 0.00014 0.06450 -0.01888 -0.02880 48 2PX 0.11591 0.00735 0.00637 0.02044 0.01156 49 2PY 0.02086 -0.00142 0.09013 0.00179 -0.11596 50 2PZ 0.03837 -0.00463 -0.00287 -0.00931 -0.04989 51 3S -0.11281 0.06795 0.53657 -0.27284 -0.15843 52 3PX 0.03901 -0.12369 -0.01577 0.09415 0.01971 53 3PY 0.05102 -0.01607 0.18130 0.05715 -0.45474 54 3PZ 0.04839 -0.03134 0.04273 0.06593 -0.00166 55 4XX 0.00413 0.00548 0.00041 -0.01424 -0.00756 56 4YY 0.00039 -0.00039 -0.01409 0.00309 0.01136 57 4ZZ -0.00187 -0.00539 0.00692 0.01469 -0.00325 58 4XY -0.00172 0.00120 -0.00057 -0.00025 0.00072 59 4XZ -0.01334 -0.02506 -0.00043 -0.00119 -0.00192 60 4YZ -0.00110 0.00039 0.00065 0.00788 -0.00555 61 5 C 1S -0.01837 -0.03010 -0.04494 0.03977 -0.01971 62 2S 0.03783 0.05015 0.06186 -0.07181 0.02340 63 2PX -0.08434 -0.06886 0.07051 -0.07543 0.06292 64 2PY 0.01922 0.04704 0.05934 -0.03915 0.04064 65 2PZ 0.05215 0.05393 -0.08490 -0.10229 -0.09993 66 3S 0.12498 0.30066 0.65855 -0.48611 0.40476 67 3PX -0.06150 -0.05484 0.21175 -0.28752 0.20814 68 3PY 0.03579 0.08555 0.16270 -0.16078 0.21130 69 3PZ 0.03494 0.04928 -0.20055 -0.28845 -0.29353 70 4XX -0.00068 0.00182 -0.00176 0.01303 0.00365 71 4YY 0.00249 -0.00027 -0.00079 -0.00473 0.00041 72 4ZZ -0.00313 -0.00840 -0.00698 -0.00208 -0.00776 73 4XY 0.00009 -0.00330 -0.00665 0.00593 0.00375 74 4XZ -0.00147 0.00179 -0.00233 0.01204 -0.00552 75 4YZ 0.00139 0.00267 0.00554 0.00831 -0.00147 76 6 C 1S -0.01837 0.03010 -0.04494 0.03977 -0.01969 77 2S 0.03783 -0.05015 0.06186 -0.07181 0.02338 78 2PX -0.08433 0.06886 0.07051 -0.07543 0.06291 79 2PY -0.01922 0.04704 -0.05933 0.03916 -0.04061 80 2PZ 0.05215 -0.05392 -0.08491 -0.10228 -0.09993 81 3S 0.12497 -0.30066 0.65854 -0.48613 0.40449 82 3PX -0.06150 0.05483 0.21174 -0.28755 0.20807 83 3PY -0.03579 0.08556 -0.16268 0.16081 -0.21128 84 3PZ 0.03494 -0.04926 -0.20058 -0.28841 -0.29356 85 4XX -0.00068 -0.00182 -0.00176 0.01303 0.00365 86 4YY 0.00249 0.00027 -0.00079 -0.00473 0.00041 87 4ZZ -0.00313 0.00840 -0.00698 -0.00209 -0.00776 88 4XY -0.00009 -0.00330 0.00665 -0.00593 -0.00375 89 4XZ -0.00147 -0.00179 -0.00233 0.01204 -0.00552 90 4YZ -0.00139 0.00266 -0.00554 -0.00831 0.00147 91 7 H 1S 0.00273 0.00032 -0.04844 0.01595 0.04204 92 2S 0.00288 0.00383 -0.59317 0.09318 0.62735 93 8 H 1S -0.00596 -0.00325 -0.02223 -0.01869 0.07093 94 2S -0.00691 -0.00651 -0.37788 -0.10063 0.96280 95 9 H 1S -0.00596 0.00324 -0.02223 -0.01869 0.07093 96 2S -0.00691 0.00651 -0.37788 -0.10063 0.96278 97 10 H 1S 0.00273 -0.00032 -0.04844 0.01595 0.04203 98 2S 0.00288 -0.00383 -0.59317 0.09317 0.62719 99 11 H 1S -0.01953 -0.03888 -0.02585 -0.04326 -0.02096 100 2S -0.03395 -0.14902 -0.64125 -0.13855 -0.59708 101 12 H 1S -0.01013 -0.00629 -0.01665 0.07258 -0.00288 102 2S -0.04389 0.10833 -0.40080 0.82899 -0.17321 103 13 H 1S -0.01953 0.03888 -0.02585 -0.04326 -0.02096 104 2S -0.03395 0.14904 -0.64125 -0.13854 -0.59698 105 14 H 1S -0.01014 0.00629 -0.01664 0.07257 -0.00289 106 2S -0.04389 -0.10832 -0.40079 0.82897 -0.17338 107 15 C 1S 0.00800 0.02413 -0.03569 0.00979 -0.00752 108 2S -0.02136 -0.04306 0.06617 -0.04640 0.00632 109 2PX -0.08581 -0.07563 -0.00845 0.13624 -0.03683 110 2PY -0.04248 -0.04162 0.04602 0.01791 0.02640 111 2PZ -0.09033 -0.05964 -0.11844 -0.15332 -0.08796 112 3S -0.02650 -0.24089 0.45118 0.14712 0.20558 113 3PX -0.00218 -0.12686 -0.04784 0.37233 -0.13344 114 3PY -0.03465 -0.08472 0.12624 0.03063 0.15370 115 3PZ -0.02142 -0.09653 -0.29269 -0.28988 -0.20857 116 4XX -0.01038 -0.00114 -0.00272 0.01902 0.00167 117 4YY 0.00018 -0.00037 0.00164 -0.01031 -0.00036 118 4ZZ 0.01164 0.00662 -0.00393 -0.01252 -0.00116 119 4XY 0.00017 -0.00326 0.00566 -0.01313 -0.00340 120 4XZ -0.01120 0.00034 0.00269 -0.01382 0.00497 121 4YZ 0.00154 -0.00307 0.00860 0.01187 -0.00267 122 16 O 1S 0.00146 0.00361 0.00144 -0.03424 0.00382 123 2S -0.00650 -0.01499 0.00688 0.05763 0.00256 124 2PX 0.12683 -0.00144 -0.01779 0.16522 0.01123 125 2PY 0.03811 -0.00130 -0.00183 -0.05649 -0.00588 126 2PZ 0.25338 -0.02062 0.03407 -0.05672 0.03518 127 3S 0.01147 -0.01534 -0.03165 0.37280 -0.07014 128 3PX 0.09897 0.02603 -0.03326 0.23465 -0.01199 129 3PY 0.03062 0.01488 -0.03234 -0.10806 -0.01654 130 3PZ 0.19659 -0.00779 0.05501 -0.07451 0.06749 131 4XX 0.00389 -0.00406 0.00536 -0.01013 0.00051 132 4YY -0.00461 -0.00373 0.00362 -0.00393 0.00605 133 4ZZ -0.00124 0.00146 0.00408 -0.01145 0.00444 134 4XY -0.00376 -0.00126 0.00222 -0.00091 0.00209 135 4XZ 0.00376 0.00295 -0.00429 -0.00164 -0.00338 136 4YZ -0.00673 0.00172 0.00082 0.00122 -0.00106 137 17 C 1S 0.01001 0.00000 -0.01402 0.00113 -0.01578 138 2S -0.02337 0.00000 0.02566 0.00802 0.04553 139 2PX -0.09525 0.00000 -0.03068 -0.01188 -0.02934 140 2PY 0.00000 -0.00932 0.00000 0.00000 0.00008 141 2PZ -0.12616 -0.00001 0.02532 0.00469 -0.00069 142 3S -0.05021 -0.00002 0.18146 -0.03842 0.14943 143 3PX 0.00992 0.00001 -0.08614 0.00552 -0.12916 144 3PY 0.00000 0.05599 0.00001 0.00000 0.00018 145 3PZ -0.00803 -0.00001 0.11686 0.03674 0.01710 146 4XX 0.02048 0.00000 -0.00774 0.00540 -0.00176 147 4YY 0.00803 0.00000 0.00226 -0.01029 0.00183 148 4ZZ -0.02739 0.00000 -0.00215 0.00331 -0.00160 149 4XY 0.00000 0.00216 0.00000 0.00000 -0.00001 150 4XZ 0.00384 0.00000 -0.00084 -0.00413 -0.00226 151 4YZ 0.00000 0.00105 0.00000 0.00000 0.00000 152 18 C 1S 0.00800 -0.02413 -0.03569 0.00979 -0.00751 153 2S -0.02136 0.04306 0.06616 -0.04641 0.00629 154 2PX -0.08581 0.07564 -0.00845 0.13624 -0.03677 155 2PY 0.04249 -0.04163 -0.04601 -0.01791 -0.02632 156 2PZ -0.09033 0.05964 -0.11844 -0.15332 -0.08797 157 3S -0.02650 0.24088 0.45118 0.14712 0.20549 158 3PX -0.00217 0.12687 -0.04785 0.37231 -0.13332 159 3PY 0.03466 -0.08473 -0.12622 -0.03062 -0.15354 160 3PZ -0.02142 0.09653 -0.29268 -0.28988 -0.20849 161 4XX -0.01038 0.00114 -0.00272 0.01902 0.00167 162 4YY 0.00018 0.00037 0.00164 -0.01031 -0.00036 163 4ZZ 0.01164 -0.00662 -0.00393 -0.01252 -0.00116 164 4XY -0.00017 -0.00326 -0.00566 0.01313 0.00340 165 4XZ -0.01120 -0.00034 0.00269 -0.01382 0.00497 166 4YZ -0.00154 -0.00307 -0.00860 -0.01187 0.00267 167 19 H 1S 0.05352 0.03090 -0.02623 -0.05961 0.00614 168 2S 0.08324 0.09710 -0.65691 -0.48348 -0.36051 169 20 H 1S -0.13773 0.00000 -0.00854 0.01069 -0.01781 170 2S -0.15697 0.00001 -0.19504 0.00261 -0.06121 171 21 H 1S 0.10934 0.00000 -0.02084 0.03464 -0.01361 172 2S 0.16426 0.00002 -0.17450 0.06927 -0.23800 173 22 H 1S 0.05352 -0.03090 -0.02623 -0.05960 0.00615 174 2S 0.08323 -0.09709 -0.65690 -0.48346 -0.36030 175 23 O 1S 0.00146 -0.00361 0.00143 -0.03424 0.00379 176 2S -0.00650 0.01499 0.00688 0.05763 0.00260 177 2PX 0.12683 0.00145 -0.01779 0.16522 0.01123 178 2PY -0.03809 -0.00130 0.00183 0.05649 0.00592 179 2PZ 0.25336 0.02062 0.03408 -0.05672 0.03522 180 3S 0.01148 0.01534 -0.03163 0.37279 -0.06979 181 3PX 0.09897 -0.02602 -0.03326 0.23465 -0.01200 182 3PY -0.03061 0.01488 0.03234 0.10806 0.01662 183 3PZ 0.19658 0.00780 0.05501 -0.07452 0.06754 184 4XX 0.00389 0.00406 0.00536 -0.01013 0.00050 185 4YY -0.00461 0.00373 0.00362 -0.00393 0.00604 186 4ZZ -0.00125 -0.00146 0.00408 -0.01145 0.00442 187 4XY 0.00376 -0.00125 -0.00222 0.00091 -0.00208 188 4XZ 0.00376 -0.00295 -0.00429 -0.00164 -0.00338 189 4YZ 0.00673 0.00172 -0.00082 -0.00122 0.00106 46 47 48 49 50 V V V V V Eigenvalues -- 0.12077 0.13777 0.13863 0.14086 0.15927 1 1 C 1S 0.00674 0.00688 -0.00918 -0.03124 -0.05914 2 2S 0.00370 -0.00402 0.01132 0.02773 0.06631 3 2PX -0.00981 -0.05286 0.06616 -0.00042 -0.09954 4 2PY 0.08125 0.02483 0.00120 -0.21329 -0.03740 5 2PZ -0.02564 0.00954 0.00842 -0.02261 -0.02334 6 3S -0.31440 -0.11418 0.14117 0.73482 1.01120 7 3PX 0.07385 -0.08672 0.18456 -0.04350 -0.28323 8 3PY 0.16181 0.09175 -0.02535 -0.64828 -0.20598 9 3PZ -0.09036 -0.04274 0.01263 0.04467 0.01148 10 4XX -0.01048 0.00364 -0.00198 -0.00882 0.00140 11 4YY 0.00558 0.00142 0.00175 -0.00286 -0.00373 12 4ZZ 0.00538 -0.00286 -0.00136 0.00564 -0.00764 13 4XY -0.00561 0.00185 0.00491 -0.00210 0.00953 14 4XZ -0.00301 -0.00570 0.00881 -0.00013 -0.00280 15 4YZ -0.00355 -0.00139 0.00342 0.00084 0.00330 16 2 C 1S -0.00224 -0.01005 0.01063 -0.03290 0.02936 17 2S 0.00095 0.04043 -0.00370 0.05289 -0.06387 18 2PX -0.04192 -0.07337 -0.05411 -0.00390 0.01381 19 2PY 0.00690 -0.00725 0.02528 -0.07455 0.06201 20 2PZ -0.02661 0.04739 -0.02561 0.05803 -0.02738 21 3S 0.00221 0.14579 -0.21661 0.58968 -0.53773 22 3PX -0.04849 -0.00593 -0.09991 -0.03512 0.04453 23 3PY -0.06114 -0.09189 0.10053 0.02883 0.29265 24 3PZ -0.12532 0.06510 -0.06083 0.30746 -0.01186 25 4XX -0.00173 -0.00902 -0.00027 -0.00389 0.00224 26 4YY -0.00233 0.00429 0.00089 0.00603 -0.00598 27 4ZZ 0.00214 0.00610 0.00307 -0.00411 0.00105 28 4XY 0.00186 -0.00121 -0.00193 -0.00046 0.00501 29 4XZ 0.00102 0.00375 -0.01253 0.00006 -0.00079 30 4YZ 0.00025 0.00026 -0.00213 -0.00134 0.00561 31 3 C 1S 0.00222 -0.01006 0.01064 0.03290 0.02930 32 2S -0.00094 0.04045 -0.00372 -0.05288 -0.06377 33 2PX 0.04191 -0.07339 -0.05410 0.00389 0.01379 34 2PY 0.00695 0.00728 -0.02530 -0.07454 -0.06195 35 2PZ 0.02667 0.04742 -0.02563 -0.05802 -0.02733 36 3S -0.00188 0.14607 -0.21676 -0.58957 -0.53669 37 3PX 0.04848 -0.00597 -0.09989 0.03515 0.04450 38 3PY -0.06104 0.09189 -0.10053 0.02890 -0.29246 39 3PZ 0.12544 0.06525 -0.06092 -0.30743 -0.01153 40 4XX 0.00173 -0.00902 -0.00027 0.00389 0.00224 41 4YY 0.00233 0.00429 0.00088 -0.00603 -0.00599 42 4ZZ -0.00215 0.00610 0.00307 0.00411 0.00105 43 4XY 0.00186 0.00121 0.00193 -0.00046 -0.00501 44 4XZ -0.00102 0.00375 -0.01253 -0.00005 -0.00079 45 4YZ 0.00024 -0.00026 0.00213 -0.00134 -0.00561 46 4 C 1S -0.00675 0.00686 -0.00917 0.03124 -0.05914 47 2S -0.00368 -0.00401 0.01132 -0.02773 0.06630 48 2PX 0.00980 -0.05287 0.06616 0.00037 -0.09953 49 2PY 0.08129 -0.02474 -0.00126 -0.21330 0.03750 50 2PZ 0.02566 0.00953 0.00842 0.02259 -0.02339 51 3S 0.31452 -0.11386 0.14096 -0.73487 1.01135 52 3PX -0.07387 -0.08674 0.18457 0.04339 -0.28316 53 3PY 0.16200 -0.09150 0.02517 -0.64831 0.20620 54 3PZ 0.09033 -0.04275 0.01262 -0.04475 0.01109 55 4XX 0.01048 0.00364 -0.00198 0.00882 0.00140 56 4YY -0.00558 0.00142 0.00175 0.00285 -0.00374 57 4ZZ -0.00538 -0.00285 -0.00136 -0.00564 -0.00764 58 4XY -0.00561 -0.00185 -0.00491 -0.00210 -0.00953 59 4XZ 0.00301 -0.00570 0.00880 0.00012 -0.00281 60 4YZ -0.00355 0.00139 -0.00342 0.00084 -0.00331 61 5 C 1S -0.04076 0.00667 0.03099 0.02061 0.03005 62 2S 0.04275 0.00741 -0.04247 0.00496 -0.02246 63 2PX 0.00617 -0.09418 0.10844 -0.07365 -0.13441 64 2PY 0.04812 -0.01481 -0.03511 -0.04969 -0.03095 65 2PZ -0.01186 0.00129 0.20216 0.05916 -0.01560 66 3S 0.66641 -0.18399 -0.45429 -0.61014 -0.58460 67 3PX 0.11992 -0.17610 0.29923 -0.16427 -0.24251 68 3PY -0.01418 -0.02790 -0.15633 0.09324 -0.21468 69 3PZ -0.00705 -0.01966 0.48509 0.15918 -0.00824 70 4XX -0.00876 -0.00004 0.00041 0.00248 0.00349 71 4YY -0.00167 0.00349 -0.00262 -0.00178 -0.00155 72 4ZZ 0.00058 0.00199 0.00772 0.00457 0.00647 73 4XY -0.00100 0.00604 -0.00578 0.00062 0.00150 74 4XZ -0.00383 0.00300 -0.00686 -0.00316 -0.00222 75 4YZ -0.00011 -0.00122 -0.00872 0.00100 -0.00226 76 6 C 1S 0.04077 0.00668 0.03098 -0.02062 0.02998 77 2S -0.04276 0.00741 -0.04247 -0.00495 -0.02239 78 2PX -0.00619 -0.09421 0.10846 0.07357 -0.13436 79 2PY 0.04814 0.01483 0.03508 -0.04969 0.03102 80 2PZ 0.01191 0.00131 0.20214 -0.05922 -0.01568 81 3S -0.66661 -0.18423 -0.45416 0.61015 -0.58341 82 3PX -0.11998 -0.17618 0.29928 0.16408 -0.24239 83 3PY -0.01408 0.02787 0.15630 0.09324 0.21492 84 3PZ 0.00718 -0.01960 0.48505 -0.15931 -0.00857 85 4XX 0.00876 -0.00004 0.00041 -0.00248 0.00349 86 4YY 0.00167 0.00348 -0.00262 0.00178 -0.00156 87 4ZZ -0.00058 0.00199 0.00772 -0.00457 0.00647 88 4XY -0.00100 -0.00604 0.00578 0.00062 -0.00150 89 4XZ 0.00383 0.00300 -0.00685 0.00316 -0.00223 90 4YZ -0.00011 0.00122 0.00872 0.00100 0.00226 91 7 H 1S 0.02832 0.00356 0.00784 -0.01874 -0.02540 92 2S 0.37975 0.14797 -0.05161 -1.03595 -0.60603 93 8 H 1S 0.00002 0.02292 0.02073 -0.00993 -0.01176 94 2S 0.06732 -0.21316 0.22980 -0.59564 0.46675 95 9 H 1S -0.00005 0.02292 0.02073 0.00993 -0.01179 96 2S -0.06773 -0.21345 0.22997 0.59552 0.46583 97 10 H 1S -0.02833 0.00355 0.00785 0.01874 -0.02546 98 2S -0.38003 0.14755 -0.05131 1.03600 -0.60649 99 11 H 1S 0.01324 0.00417 0.05673 0.01419 0.02937 100 2S -0.26682 0.07386 0.92375 0.41494 0.30453 101 12 H 1S 0.03323 0.02232 -0.04976 0.00610 0.01852 102 2S 0.37992 0.32030 -0.54414 -0.23913 0.61934 103 13 H 1S -0.01323 0.00418 0.05673 -0.01420 0.02938 104 2S 0.26709 0.07402 0.92365 -0.41513 0.30385 105 14 H 1S -0.03323 0.02232 -0.04976 -0.00608 0.01853 106 2S -0.37987 0.32018 -0.54409 0.23947 0.61960 107 15 C 1S -0.02291 -0.00392 -0.02477 0.00877 -0.00593 108 2S 0.05954 0.02075 0.04556 0.01241 0.02796 109 2PX -0.16098 -0.10701 0.08595 -0.06957 -0.19312 110 2PY 0.17431 -0.00391 0.03529 -0.00849 0.02421 111 2PZ 0.03825 0.04079 -0.11473 0.11897 -0.05707 112 3S 0.14287 -0.05586 0.38057 -0.38636 -0.02676 113 3PX -0.30083 -0.16168 0.25258 -0.14397 -0.42807 114 3PY 0.34990 -0.02360 0.11804 0.16699 -0.04905 115 3PZ -0.12239 0.07861 -0.26689 0.33180 -0.23482 116 4XX -0.00927 -0.00420 0.00110 0.00334 -0.00452 117 4YY 0.01246 0.00321 0.00104 0.00062 0.00011 118 4ZZ -0.00476 -0.00111 -0.00928 0.00085 0.00505 119 4XY -0.00640 0.00364 -0.00226 -0.00533 0.01962 120 4XZ 0.00624 0.00748 -0.00401 0.00404 0.01306 121 4YZ 0.00189 -0.00024 0.00669 0.00197 0.01147 122 16 O 1S 0.07071 0.01209 -0.02113 0.03550 0.00882 123 2S -0.10175 -0.00349 0.03536 -0.05479 -0.03168 124 2PX 0.00690 -0.04719 0.06597 0.01973 -0.09486 125 2PY 0.09234 0.01161 -0.03999 0.03263 -0.01922 126 2PZ -0.08037 0.00476 -0.01138 -0.06161 0.13073 127 3S -0.80549 -0.15715 0.25461 -0.42012 -0.03598 128 3PX 0.02031 -0.02290 0.12923 0.02246 -0.13220 129 3PY 0.19023 0.01788 -0.11597 0.10580 -0.04889 130 3PZ -0.11785 -0.01531 0.00193 -0.11294 0.22614 131 4XX 0.03506 0.01245 -0.00117 0.01159 -0.00045 132 4YY 0.01334 0.00754 -0.00104 0.00665 -0.00667 133 4ZZ 0.02542 0.00935 -0.00860 0.01108 0.00042 134 4XY 0.00530 0.00254 0.00115 -0.00018 0.00088 135 4XZ -0.01034 -0.01102 -0.00727 -0.00294 -0.00242 136 4YZ 0.00119 -0.00044 0.00086 0.00278 0.00706 137 17 C 1S 0.00001 -0.10607 -0.01566 -0.00002 0.05062 138 2S -0.00002 0.16233 0.04456 0.00002 -0.08397 139 2PX 0.00001 -0.23425 -0.11155 -0.00004 -0.10814 140 2PY 0.38029 -0.00003 0.00002 0.18522 0.00003 141 2PZ 0.00000 0.16116 -0.00988 0.00003 -0.08711 142 3S -0.00006 1.67660 0.20312 0.00026 -0.71216 143 3PX 0.00003 -0.59499 -0.31571 -0.00009 -0.37119 144 3PY 0.83719 -0.00007 0.00005 0.47133 0.00004 145 3PZ -0.00001 0.40852 0.01207 0.00006 -0.26127 146 4XX 0.00000 -0.01363 -0.00367 0.00000 -0.01099 147 4YY 0.00000 0.00170 -0.00252 0.00000 0.01629 148 4ZZ 0.00000 -0.01164 -0.00019 0.00000 0.00022 149 4XY -0.02406 0.00000 0.00000 -0.00970 0.00000 150 4XZ 0.00000 -0.00789 -0.00406 0.00000 -0.00309 151 4YZ 0.01472 0.00000 0.00000 0.00617 0.00000 152 18 C 1S 0.02292 -0.00392 -0.02477 -0.00876 -0.00599 153 2S -0.05955 0.02076 0.04556 -0.01241 0.02804 154 2PX 0.16100 -0.10702 0.08597 0.06948 -0.19309 155 2PY 0.17433 0.00392 -0.03528 -0.00848 -0.02412 156 2PZ -0.03821 0.04083 -0.11476 -0.11894 -0.05720 157 3S -0.14303 -0.05595 0.38069 0.38623 -0.02576 158 3PX 0.30089 -0.16170 0.25261 0.14379 -0.42802 159 3PY 0.34999 0.02354 -0.11799 0.16704 0.04927 160 3PZ 0.12248 0.07874 -0.26701 -0.33173 -0.23534 161 4XX 0.00928 -0.00420 0.00110 -0.00334 -0.00452 162 4YY -0.01246 0.00321 0.00104 -0.00062 0.00010 163 4ZZ 0.00477 -0.00111 -0.00928 -0.00085 0.00506 164 4XY -0.00640 -0.00364 0.00226 -0.00533 -0.01962 165 4XZ -0.00624 0.00748 -0.00401 -0.00404 0.01307 166 4YZ 0.00189 0.00024 -0.00668 0.00197 -0.01146 167 19 H 1S -0.03541 0.00197 -0.04565 -0.00644 -0.01413 168 2S -0.40785 0.11055 -0.60246 0.40852 -0.27538 169 20 H 1S 0.00001 -0.06776 -0.00355 -0.00001 0.00648 170 2S 0.00003 -1.14466 0.00004 -0.00018 0.78701 171 21 H 1S 0.00000 -0.08241 -0.01294 -0.00002 -0.04030 172 2S 0.00007 -1.41317 -0.48557 -0.00022 -0.21053 173 22 H 1S 0.03540 0.00197 -0.04565 0.00645 -0.01413 174 2S 0.40804 0.11068 -0.60259 -0.40836 -0.27615 175 23 O 1S -0.07071 0.01210 -0.02114 -0.03549 0.00881 176 2S 0.10175 -0.00350 0.03538 0.05478 -0.03167 177 2PX -0.00690 -0.04718 0.06596 -0.01977 -0.09487 178 2PY 0.09234 -0.01162 0.04000 0.03262 0.01921 179 2PZ 0.08035 0.00475 -0.01136 0.06163 0.13076 180 3S 0.80555 -0.15728 0.25472 0.41999 -0.03589 181 3PX -0.02030 -0.02289 0.12923 -0.02252 -0.13220 182 3PY 0.19023 -0.01791 0.11600 0.10577 0.04887 183 3PZ 0.11780 -0.01535 0.00196 0.11295 0.22623 184 4XX -0.03506 0.01246 -0.00118 -0.01158 -0.00045 185 4YY -0.01334 0.00754 -0.00104 -0.00664 -0.00667 186 4ZZ -0.02542 0.00935 -0.00861 -0.01107 0.00042 187 4XY 0.00530 -0.00254 -0.00115 -0.00018 -0.00088 188 4XZ 0.01035 -0.01102 -0.00727 0.00293 -0.00242 189 4YZ 0.00119 0.00044 -0.00086 0.00278 -0.00706 51 52 53 54 55 V V V V V Eigenvalues -- 0.16032 0.16431 0.18113 0.18330 0.19331 1 1 C 1S -0.00092 -0.08868 0.02736 0.02220 -0.04479 2 2S 0.01581 0.09748 -0.06518 -0.01826 0.09012 3 2PX -0.00425 0.11759 0.06627 0.00079 0.03543 4 2PY 0.06905 -0.00585 0.03946 -0.01529 -0.11137 5 2PZ 0.05548 -0.02740 -0.04345 0.08447 0.06134 6 3S -0.07562 1.46551 -0.25354 -0.38636 0.47387 7 3PX -0.09631 0.34891 0.24943 -0.04181 0.18903 8 3PY 0.12174 -0.04648 0.36418 -0.16486 -0.67964 9 3PZ 0.36830 -0.09420 0.06693 0.29828 0.20379 10 4XX -0.00397 -0.01485 -0.00616 0.00305 0.00129 11 4YY 0.00813 0.00447 -0.00296 -0.00111 -0.00106 12 4ZZ -0.00270 -0.00589 0.01222 0.00330 -0.00684 13 4XY 0.00146 -0.00942 -0.00891 -0.00359 -0.00747 14 4XZ 0.00139 -0.00048 -0.00234 0.00314 0.00048 15 4YZ -0.01362 -0.00040 -0.00021 -0.00511 -0.00562 16 2 C 1S 0.05923 0.02224 -0.03718 0.00208 0.06532 17 2S -0.09162 0.01547 0.06655 -0.01311 -0.12966 18 2PX 0.02561 -0.02365 -0.07092 0.04795 -0.05039 19 2PY 0.05102 0.04593 -0.04647 0.01096 0.04569 20 2PZ -0.05346 0.00745 -0.00718 0.00950 -0.07308 21 3S -0.95308 -0.51923 0.18858 -0.05481 -0.58519 22 3PX 0.04545 -0.04818 -0.15601 -0.00091 -0.04055 23 3PY 0.18482 0.22717 -0.31962 0.04850 0.47073 24 3PZ -0.32530 0.08800 0.23308 0.05383 -0.57619 25 4XX -0.00024 -0.00789 0.00082 0.00332 -0.00080 26 4YY 0.00671 0.00271 -0.00663 -0.00052 0.01346 27 4ZZ -0.00045 0.01649 -0.00828 -0.00518 -0.00009 28 4XY -0.00130 -0.00620 0.00231 0.00191 0.00116 29 4XZ -0.00028 -0.00162 -0.00014 -0.00303 -0.00053 30 4YZ 0.00181 0.00150 -0.00230 0.00798 0.00752 31 3 C 1S -0.05927 0.02223 0.03718 0.00207 -0.06532 32 2S 0.09168 0.01549 -0.06654 -0.01311 0.12966 33 2PX -0.02562 -0.02366 0.07094 0.04794 0.05040 34 2PY 0.05110 -0.04592 -0.04647 -0.01095 0.04569 35 2PZ 0.05348 0.00745 0.00717 0.00950 0.07308 36 3S 0.95377 -0.51905 -0.18852 -0.05477 0.58518 37 3PX -0.04551 -0.04818 0.15603 -0.00092 0.04054 38 3PY 0.18516 -0.22713 -0.31958 -0.04850 0.47068 39 3PZ 0.32529 0.08806 -0.23311 0.05381 0.57620 40 4XX 0.00024 -0.00789 -0.00082 0.00332 0.00080 41 4YY -0.00671 0.00271 0.00663 -0.00052 -0.01346 42 4ZZ 0.00045 0.01649 0.00828 -0.00518 0.00009 43 4XY -0.00130 0.00620 0.00231 -0.00191 0.00116 44 4XZ 0.00028 -0.00162 0.00014 -0.00303 0.00053 45 4YZ 0.00182 -0.00150 -0.00230 -0.00798 0.00752 46 4 C 1S 0.00100 -0.08868 -0.02735 0.02220 0.04480 47 2S -0.01590 0.09748 0.06518 -0.01826 -0.09013 48 2PX 0.00434 0.11759 -0.06628 0.00080 -0.03544 49 2PY 0.06901 0.00586 0.03945 0.01530 -0.11136 50 2PZ -0.05545 -0.02741 0.04345 0.08447 -0.06134 51 3S 0.07424 1.46550 0.25338 -0.38635 -0.47395 52 3PX 0.09660 0.34893 -0.24947 -0.04176 -0.18909 53 3PY 0.12152 0.04648 0.36418 0.16487 -0.67958 54 3PZ -0.36832 -0.09428 -0.06689 0.29828 -0.20381 55 4XX 0.00397 -0.01485 0.00616 0.00305 -0.00129 56 4YY -0.00813 0.00447 0.00296 -0.00111 0.00106 57 4ZZ 0.00271 -0.00589 -0.01222 0.00330 0.00684 58 4XY 0.00147 0.00942 -0.00891 0.00359 -0.00747 59 4XZ -0.00139 -0.00049 0.00234 0.00314 -0.00048 60 4YZ -0.01361 0.00039 -0.00021 0.00510 -0.00562 61 5 C 1S 0.06823 0.03622 -0.06282 -0.02878 -0.07769 62 2S -0.06480 -0.03249 0.04944 0.01442 0.08426 63 2PX -0.05176 0.12802 0.08642 0.03694 0.03982 64 2PY 0.06321 -0.03521 -0.02180 0.04360 -0.05745 65 2PZ 0.08352 -0.05761 0.08921 -0.02690 -0.03937 66 3S -1.24812 -0.61220 1.22536 0.57830 1.15015 67 3PX -0.11170 0.43150 0.21261 -0.10937 0.17227 68 3PY 0.26800 -0.23723 -0.39800 0.15608 -0.15352 69 3PZ 0.33017 -0.30515 0.35888 -0.03427 -0.06585 70 4XX -0.00202 0.01755 -0.00218 -0.00403 -0.00241 71 4YY 0.01536 -0.00284 -0.00845 -0.00227 -0.01726 72 4ZZ -0.00099 -0.00813 -0.00081 -0.00251 -0.00228 73 4XY -0.00362 -0.01285 0.00256 0.00287 0.00250 74 4XZ 0.00334 -0.00763 -0.00201 0.00466 0.00448 75 4YZ 0.00195 0.01022 0.00238 0.00530 -0.00324 76 6 C 1S -0.06827 0.03621 0.06281 -0.02880 0.07768 77 2S 0.06482 -0.03248 -0.04943 0.01444 -0.08426 78 2PX 0.05188 0.12803 -0.08641 0.03696 -0.03981 79 2PY 0.06319 0.03523 -0.02180 -0.04358 -0.05747 80 2PZ -0.08348 -0.05763 -0.08921 -0.02690 0.03937 81 3S 1.24879 -0.61194 -1.22519 0.57866 -1.15001 82 3PX 0.11189 0.43151 -0.21263 -0.10932 -0.17232 83 3PY 0.26778 0.23732 -0.39802 -0.15598 -0.15357 84 3PZ -0.33009 -0.30520 -0.35891 -0.03427 0.06586 85 4XX 0.00202 0.01755 0.00218 -0.00403 0.00241 86 4YY -0.01535 -0.00284 0.00845 -0.00227 0.01726 87 4ZZ 0.00099 -0.00813 0.00081 -0.00251 0.00228 88 4XY -0.00362 0.01285 0.00256 -0.00287 0.00250 89 4XZ -0.00334 -0.00763 0.00201 0.00466 -0.00448 90 4YZ 0.00195 -0.01022 0.00238 -0.00530 -0.00324 91 7 H 1S 0.05346 0.01073 0.00815 -0.00397 -0.05686 92 2S 0.29846 -0.54379 0.46490 -0.01465 -0.97722 93 8 H 1S 0.02737 0.03660 -0.03932 -0.04794 0.02861 94 2S 0.84837 0.28778 -0.55361 -0.04169 1.09157 95 9 H 1S -0.02736 0.03660 0.03932 -0.04794 -0.02862 96 2S -0.84891 0.28761 0.55357 -0.04171 -1.09154 97 10 H 1S -0.05343 0.01073 -0.00815 -0.00398 0.05686 98 2S -0.29769 -0.54380 -0.46484 -0.01471 0.97719 99 11 H 1S -0.00661 -0.05707 0.00742 -0.01840 -0.02300 100 2S 0.66311 -0.13474 0.05345 -0.31481 -0.54353 101 12 H 1S -0.00856 -0.00012 0.00917 0.01206 -0.00190 102 2S -0.28297 0.04400 0.74837 -0.18135 0.44934 103 13 H 1S 0.00659 -0.05706 -0.00742 -0.01841 0.02300 104 2S -0.66339 -0.13486 -0.05354 -0.31490 0.54348 105 14 H 1S 0.00854 -0.00012 -0.00917 0.01205 0.00191 106 2S 0.28231 0.04406 -0.74845 -0.18120 -0.44937 107 15 C 1S 0.05220 0.05118 0.06986 0.01035 0.02541 108 2S -0.06660 -0.07018 -0.08960 -0.01996 -0.01174 109 2PX -0.03780 0.04674 -0.02905 0.09984 0.00705 110 2PY 0.08148 -0.06089 0.03028 -0.01626 0.00576 111 2PZ 0.12827 0.05086 0.14762 0.08883 0.00173 112 3S -0.88902 -0.81890 -1.07023 -0.18595 -0.68646 113 3PX -0.07385 0.05780 -0.12682 0.31283 -0.13569 114 3PY 0.20599 -0.33113 0.02698 -0.12508 0.34070 115 3PZ 0.50216 0.14742 0.48165 0.20296 -0.03646 116 4XX 0.00086 0.01283 0.00021 0.00076 0.00211 117 4YY 0.01427 -0.01069 0.01340 -0.00401 0.00078 118 4ZZ -0.00530 0.00062 0.00525 -0.00008 -0.00182 119 4XY 0.00085 -0.00280 0.00012 -0.00838 -0.00099 120 4XZ -0.00348 -0.00161 0.00249 -0.00724 -0.00399 121 4YZ 0.00391 -0.00148 0.00488 0.00191 -0.00116 122 16 O 1S 0.01010 -0.04058 -0.01013 -0.02128 -0.00382 123 2S -0.01522 0.06818 0.00904 0.02385 -0.00337 124 2PX 0.02094 0.08102 -0.03518 0.07206 0.00440 125 2PY -0.00712 -0.06736 -0.05705 -0.05789 -0.03564 126 2PZ -0.03875 -0.00811 0.02841 0.01077 0.00383 127 3S -0.12180 0.47812 0.15167 0.30970 0.07478 128 3PX 0.00923 0.12749 -0.07314 0.19114 -0.00823 129 3PY -0.00267 -0.15324 -0.08110 -0.10394 -0.06252 130 3PZ -0.08531 -0.05392 0.00885 0.04965 0.03022 131 4XX 0.00294 -0.01049 -0.00867 -0.00231 -0.00785 132 4YY 0.00309 -0.00866 -0.00071 -0.00721 0.00101 133 4ZZ 0.00359 -0.00975 -0.00648 -0.01413 -0.00533 134 4XY 0.00280 -0.00850 0.00432 0.00358 0.00179 135 4XZ -0.00121 -0.00357 0.00494 0.00195 0.00182 136 4YZ -0.00203 -0.00223 -0.00350 0.00446 -0.00228 137 17 C 1S -0.00003 0.01841 0.00000 0.01890 0.00000 138 2S 0.00005 -0.02389 0.00000 -0.02479 0.00000 139 2PX 0.00008 -0.06911 -0.00001 -0.32449 -0.00001 140 2PY 0.08062 0.00000 -0.07707 0.00000 -0.00166 141 2PZ 0.00003 0.16803 -0.00001 -0.27227 -0.00001 142 3S 0.00037 -0.09496 -0.00001 -0.19463 -0.00001 143 3PX 0.00027 -0.22481 -0.00004 -0.93238 -0.00003 144 3PY 0.13629 0.00000 -0.28830 0.00001 -0.12692 145 3PZ 0.00012 0.41938 -0.00002 -0.73900 -0.00004 146 4XX 0.00001 0.00567 0.00000 -0.00236 0.00000 147 4YY -0.00001 0.00098 0.00000 -0.00058 0.00000 148 4ZZ 0.00000 -0.00440 0.00000 0.00745 0.00000 149 4XY -0.00322 0.00000 0.00739 0.00000 0.00221 150 4XZ 0.00000 -0.01150 0.00000 -0.00447 0.00000 151 4YZ 0.00309 0.00000 -0.00824 0.00000 -0.00123 152 18 C 1S -0.05221 0.05116 -0.06985 0.01035 -0.02540 153 2S 0.06659 -0.07016 0.08959 -0.01996 0.01173 154 2PX 0.03800 0.04674 0.02906 0.09984 -0.00704 155 2PY 0.08150 0.06090 0.03029 0.01627 0.00576 156 2PZ -0.12822 0.05082 -0.14761 0.08883 -0.00172 157 3S 0.88928 -0.81865 1.07019 -0.18604 0.68639 158 3PX 0.07427 0.05782 0.12686 0.31283 0.13572 159 3PY 0.20586 0.33117 0.02701 0.12508 0.34073 160 3PZ -0.50194 0.14729 -0.48163 0.20294 0.03647 161 4XX -0.00086 0.01283 -0.00021 0.00076 -0.00211 162 4YY -0.01427 -0.01069 -0.01340 -0.00401 -0.00078 163 4ZZ 0.00530 0.00062 -0.00525 -0.00007 0.00182 164 4XY 0.00087 0.00280 0.00012 0.00838 -0.00099 165 4XZ 0.00347 -0.00161 -0.00249 -0.00724 0.00399 166 4YZ 0.00392 0.00148 0.00488 -0.00191 -0.00116 167 19 H 1S -0.00819 0.03319 0.04766 0.01803 -0.00368 168 2S 0.69365 0.68811 0.99789 0.43302 0.09611 169 20 H 1S 0.00000 -0.02332 0.00000 0.04974 0.00000 170 2S -0.00041 -0.40139 0.00005 1.35367 0.00007 171 21 H 1S 0.00002 0.00956 0.00000 -0.03609 0.00000 172 2S 0.00019 0.01111 -0.00005 -1.32282 -0.00005 173 22 H 1S 0.00820 0.03319 -0.04766 0.01804 0.00368 174 2S -0.69356 0.68790 -0.99784 0.43307 -0.09606 175 23 O 1S -0.01010 -0.04058 0.01013 -0.02128 0.00381 176 2S 0.01524 0.06818 -0.00903 0.02385 0.00336 177 2PX -0.02086 0.08101 0.03519 0.07205 -0.00439 178 2PY -0.00716 0.06735 -0.05704 0.05790 -0.03564 179 2PZ 0.03861 -0.00811 -0.02842 0.01077 -0.00383 180 3S 0.12171 0.47811 -0.15161 0.30974 -0.07474 181 3PX -0.00913 0.12748 0.07317 0.19114 0.00826 182 3PY -0.00276 0.15323 -0.08108 0.10396 -0.06251 183 3PZ 0.08507 -0.05392 -0.00886 0.04966 -0.03023 184 4XX -0.00293 -0.01049 0.00867 -0.00231 0.00785 185 4YY -0.00308 -0.00866 0.00071 -0.00721 -0.00101 186 4ZZ -0.00359 -0.00975 0.00648 -0.01413 0.00533 187 4XY 0.00279 0.00851 0.00432 -0.00358 0.00179 188 4XZ 0.00121 -0.00357 -0.00494 0.00195 -0.00182 189 4YZ -0.00202 0.00223 -0.00350 -0.00446 -0.00229 56 57 58 59 60 V V V V V Eigenvalues -- 0.20293 0.20966 0.22028 0.22515 0.23251 1 1 C 1S -0.01071 0.00030 -0.05891 -0.01953 -0.03102 2 2S 0.00298 0.00156 0.04874 0.04200 0.01680 3 2PX 0.26860 -0.05210 -0.08146 -0.06272 -0.01555 4 2PY 0.01545 -0.15995 0.19754 -0.03317 0.02175 5 2PZ 0.05434 0.14467 0.17657 -0.05148 -0.21091 6 3S 0.24014 0.02262 1.10129 0.21406 0.57228 7 3PX 0.97435 -0.27017 -0.36496 -0.14300 -0.35744 8 3PY 0.18457 -0.70016 0.89126 -0.27437 0.12352 9 3PZ 0.22301 0.67212 0.68510 0.02411 -0.80368 10 4XX 0.00363 0.00341 -0.00185 -0.01336 -0.01145 11 4YY -0.00302 -0.00057 0.00567 0.00411 0.00104 12 4ZZ -0.00406 -0.00385 -0.01408 0.00695 0.00277 13 4XY -0.00830 -0.00059 0.00641 0.00904 0.00547 14 4XZ 0.00772 -0.00048 -0.00055 -0.00949 -0.00586 15 4YZ -0.00178 -0.00455 -0.01436 -0.00423 0.00968 16 2 C 1S 0.00934 0.03684 0.04247 0.00709 -0.02454 17 2S -0.03466 -0.05588 -0.02813 -0.01746 0.02022 18 2PX -0.01940 -0.00084 0.00867 0.02769 0.05895 19 2PY -0.00180 0.12740 0.02935 -0.01147 -0.08190 20 2PZ 0.04195 -0.05683 0.22576 -0.02860 -0.05056 21 3S -0.13759 -0.88291 -0.84432 -0.09371 0.57617 22 3PX -0.14143 0.04641 -0.04388 0.14433 0.06067 23 3PY 0.04757 0.50166 0.22437 0.00093 -0.25768 24 3PZ 0.15867 -0.14814 0.87961 -0.11109 -0.13896 25 4XX 0.00429 0.00395 -0.00539 -0.00072 0.00082 26 4YY -0.00534 0.00276 -0.00733 0.00271 -0.00339 27 4ZZ -0.00314 -0.00590 0.02191 -0.00260 -0.00084 28 4XY -0.01509 -0.00053 0.00347 0.00079 0.00843 29 4XZ -0.00511 0.00413 -0.00158 0.00407 -0.00001 30 4YZ 0.00438 0.00894 0.02398 0.00163 -0.01502 31 3 C 1S 0.00934 0.03684 0.04247 -0.00711 -0.02454 32 2S -0.03466 -0.05589 -0.02811 0.01748 0.02022 33 2PX -0.01939 -0.00083 0.00866 -0.02769 0.05893 34 2PY 0.00179 -0.12740 -0.02937 -0.01147 0.08190 35 2PZ 0.04195 -0.05683 0.22578 0.02847 -0.05055 36 3S -0.13759 -0.88291 -0.84425 0.09411 0.57622 37 3PX -0.14143 0.04645 -0.04394 -0.14430 0.06061 38 3PY -0.04760 -0.50169 -0.22442 0.00101 0.25765 39 3PZ 0.15863 -0.14818 0.87969 0.11058 -0.13890 40 4XX 0.00429 0.00395 -0.00539 0.00073 0.00082 41 4YY -0.00534 0.00276 -0.00733 -0.00270 -0.00340 42 4ZZ -0.00314 -0.00590 0.02191 0.00258 -0.00084 43 4XY 0.01509 0.00053 -0.00347 0.00079 -0.00843 44 4XZ -0.00511 0.00414 -0.00158 -0.00407 -0.00001 45 4YZ -0.00438 -0.00894 -0.02398 0.00164 0.01502 46 4 C 1S -0.01071 0.00030 -0.05890 0.01956 -0.03103 47 2S 0.00297 0.00156 0.04872 -0.04203 0.01681 48 2PX 0.26859 -0.05211 -0.08143 0.06275 -0.01553 49 2PY -0.01546 0.15995 -0.19757 -0.03304 -0.02173 50 2PZ 0.05435 0.14467 0.17658 0.05140 -0.21091 51 3S 0.24006 0.02269 1.10122 -0.21464 0.57244 52 3PX 0.97433 -0.27020 -0.36489 0.14315 -0.35744 53 3PY -0.18459 0.70014 -0.89148 -0.27378 -0.12344 54 3PZ 0.22301 0.67216 0.68500 -0.02447 -0.80373 55 4XX 0.00363 0.00341 -0.00184 0.01336 -0.01145 56 4YY -0.00302 -0.00057 0.00566 -0.00412 0.00104 57 4ZZ -0.00406 -0.00385 -0.01408 -0.00695 0.00277 58 4XY 0.00830 0.00059 -0.00640 0.00904 -0.00547 59 4XZ 0.00772 -0.00048 -0.00054 0.00949 -0.00586 60 4YZ 0.00178 0.00456 0.01436 -0.00423 -0.00968 61 5 C 1S 0.04332 -0.02463 -0.00032 0.02054 0.01374 62 2S -0.02246 0.01548 -0.00840 -0.00721 -0.03100 63 2PX -0.00518 -0.03817 -0.00135 0.15543 0.05202 64 2PY -0.08109 0.04329 0.05194 0.11451 0.00558 65 2PZ -0.08837 0.02982 0.02129 0.22755 0.00289 66 3S -0.92089 0.52746 0.10400 -0.46450 -0.19238 67 3PX 0.26286 -0.41715 0.10688 0.68320 0.26170 68 3PY -0.28549 0.07719 0.15181 0.60677 -0.08072 69 3PZ -0.38556 0.08642 -0.08756 0.86382 0.10012 70 4XX -0.00005 -0.00857 0.00708 -0.00664 0.01433 71 4YY 0.00462 -0.00181 -0.00884 0.00894 -0.00624 72 4ZZ 0.00567 0.00761 -0.00173 -0.00063 -0.01139 73 4XY -0.00976 0.00423 0.01751 0.00491 -0.01131 74 4XZ -0.01653 0.00928 -0.01095 -0.00312 -0.00070 75 4YZ 0.01363 0.00364 -0.00017 0.00665 -0.00637 76 6 C 1S 0.04333 -0.02463 -0.00033 -0.02055 0.01374 77 2S -0.02247 0.01548 -0.00840 0.00721 -0.03100 78 2PX -0.00520 -0.03816 -0.00144 -0.15544 0.05202 79 2PY 0.08110 -0.04327 -0.05187 0.11455 -0.00566 80 2PZ -0.08837 0.02985 0.02116 -0.22754 0.00285 81 3S -0.92103 0.52753 0.10427 0.46450 -0.19243 82 3PX 0.26280 -0.41712 0.10648 -0.68333 0.26169 83 3PY 0.28554 -0.07713 -0.15144 0.60691 0.08036 84 3PZ -0.38559 0.08654 -0.08808 -0.86367 0.09996 85 4XX -0.00005 -0.00856 0.00708 0.00663 0.01433 86 4YY 0.00462 -0.00181 -0.00884 -0.00894 -0.00624 87 4ZZ 0.00566 0.00761 -0.00173 0.00063 -0.01139 88 4XY 0.00976 -0.00423 -0.01751 0.00492 0.01131 89 4XZ -0.01653 0.00928 -0.01095 0.00313 -0.00070 90 4YZ -0.01363 -0.00365 0.00017 0.00665 0.00637 91 7 H 1S -0.01213 -0.02016 0.04350 0.00040 -0.00268 92 2S 0.06423 -0.80265 0.57828 -0.34191 -0.02899 93 8 H 1S -0.02299 -0.01545 -0.04157 -0.01224 0.03381 94 2S -0.08936 0.80411 -0.45715 0.13672 -0.19198 95 9 H 1S -0.02299 -0.01545 -0.04157 0.01227 0.03381 96 2S -0.08932 0.80415 -0.45727 -0.13640 -0.19201 97 10 H 1S -0.01213 -0.02016 0.04351 -0.00043 -0.00267 98 2S 0.06430 -0.80270 0.57847 0.34148 -0.02905 99 11 H 1S -0.01151 0.01796 0.02280 0.02170 -0.02405 100 2S -0.02494 -0.03947 -0.02308 0.82230 0.09736 101 12 H 1S -0.04768 0.02750 0.01685 0.06348 -0.00070 102 2S 0.37502 0.04066 -0.08290 1.27332 -0.11248 103 13 H 1S -0.01150 0.01796 0.02278 -0.02171 -0.02407 104 2S -0.02492 -0.03934 -0.02355 -0.82227 0.09705 105 14 H 1S -0.04768 0.02750 0.01681 -0.06348 -0.00069 106 2S 0.37488 0.04074 -0.08364 -1.27328 -0.11244 107 15 C 1S -0.05703 0.00458 0.02537 -0.05833 0.05648 108 2S 0.07636 -0.01433 -0.03936 0.10460 -0.07634 109 2PX -0.01830 0.08868 0.02075 0.05908 -0.03148 110 2PY 0.07448 -0.01889 0.00875 0.01761 -0.13913 111 2PZ 0.08098 0.02475 -0.08941 -0.00202 -0.09160 112 3S 0.99648 0.04881 -0.33765 0.67361 -0.98412 113 3PX -0.01258 0.41316 -0.12517 0.17626 -0.29967 114 3PY 0.42509 -0.06546 -0.00983 0.00844 -0.30314 115 3PZ 0.34154 0.01963 -0.42870 -0.16418 -0.31421 116 4XX -0.01099 -0.00515 0.00393 -0.01476 0.00995 117 4YY 0.00991 0.00318 -0.00955 -0.00559 0.00628 118 4ZZ -0.00104 0.00449 0.00821 0.00353 -0.00613 119 4XY -0.00760 -0.01094 -0.01792 0.00190 0.00034 120 4XZ 0.00161 -0.00571 0.01071 0.00131 0.00271 121 4YZ -0.02186 0.00534 0.01148 -0.00244 0.01794 122 16 O 1S 0.04988 0.02151 0.00525 -0.00515 0.02907 123 2S -0.04772 -0.02772 -0.00006 -0.00493 -0.03123 124 2PX -0.04553 0.06739 0.08008 -0.06867 0.16655 125 2PY 0.14112 0.12794 0.02392 0.00296 0.18445 126 2PZ 0.00744 -0.11517 0.00149 0.02405 -0.01340 127 3S -0.72840 -0.26346 -0.08860 0.11539 -0.45620 128 3PX -0.14276 0.17146 0.13317 -0.06312 0.30778 129 3PY 0.25779 0.26151 0.09937 -0.02777 0.41586 130 3PZ 0.01933 -0.21831 -0.00756 0.05084 -0.04952 131 4XX 0.02417 0.01197 0.00049 0.00211 0.00520 132 4YY 0.02083 0.00617 0.00216 -0.00583 0.00913 133 4ZZ 0.02244 0.00736 0.00679 -0.00864 0.01749 134 4XY 0.00613 0.00508 0.00666 -0.00174 0.00601 135 4XZ 0.00052 0.00558 0.00418 -0.00091 0.01111 136 4YZ -0.00728 -0.00449 0.00077 0.00066 0.00467 137 17 C 1S -0.05317 -0.08860 -0.02374 0.00001 -0.08275 138 2S 0.10799 0.14901 0.05096 -0.00001 0.10980 139 2PX 0.05398 0.13821 0.10055 -0.00003 0.04756 140 2PY 0.00000 0.00000 -0.00002 -0.07140 0.00000 141 2PZ -0.20860 -0.03683 -0.03706 0.00002 -0.21788 142 3S 0.54975 1.14515 0.23038 -0.00005 1.13627 143 3PX 0.18825 0.52668 0.24727 -0.00006 0.28365 144 3PY -0.00002 0.00003 -0.00003 -0.17280 -0.00002 145 3PZ -0.50820 -0.22289 -0.16644 0.00006 -0.82519 146 4XX 0.00418 0.00808 -0.00219 0.00000 0.00801 147 4YY -0.00438 -0.01755 -0.00305 0.00000 -0.02042 148 4ZZ -0.00073 0.00360 0.00663 0.00000 0.00829 149 4XY 0.00000 0.00000 0.00000 -0.00029 0.00000 150 4XZ 0.01916 0.01523 0.00286 0.00000 0.01897 151 4YZ 0.00000 0.00000 0.00000 -0.00503 0.00000 152 18 C 1S -0.05703 0.00458 0.02540 0.05832 0.05648 153 2S 0.07636 -0.01433 -0.03942 -0.10458 -0.07634 154 2PX -0.01830 0.08870 0.02071 -0.05908 -0.03148 155 2PY -0.07447 0.01887 -0.00876 0.01761 0.13915 156 2PZ 0.08097 0.02473 -0.08942 0.00208 -0.09155 157 3S 0.99654 0.04880 -0.33801 -0.67347 -0.98406 158 3PX -0.01257 0.41321 -0.12526 -0.17616 -0.29970 159 3PY -0.42503 0.06537 0.00978 0.00846 0.30323 160 3PZ 0.34154 0.01955 -0.42861 0.16442 -0.31403 161 4XX -0.01099 -0.00515 0.00393 0.01475 0.00995 162 4YY 0.00991 0.00318 -0.00955 0.00559 0.00628 163 4ZZ -0.00104 0.00449 0.00821 -0.00354 -0.00613 164 4XY 0.00760 0.01094 0.01792 0.00189 -0.00034 165 4XZ 0.00161 -0.00571 0.01071 -0.00131 0.00271 166 4YZ 0.02186 -0.00534 -0.01149 -0.00243 -0.01794 167 19 H 1S 0.03938 -0.01416 0.00424 -0.01466 -0.07180 168 2S -0.17454 0.07683 -0.19688 -0.47758 0.11646 169 20 H 1S 0.01427 0.00549 0.02318 -0.00001 0.04836 170 2S 0.26065 -0.48183 -0.01245 -0.00002 0.30775 171 21 H 1S 0.00525 0.03839 0.01463 0.00000 0.04903 172 2S -0.33537 -0.04252 0.14974 -0.00003 -0.51951 173 22 H 1S 0.03938 -0.01416 0.00424 0.01465 -0.07179 174 2S -0.17452 0.07671 -0.19666 0.47772 0.11663 175 23 O 1S 0.04988 0.02150 0.00525 0.00515 0.02907 176 2S -0.04772 -0.02772 -0.00006 0.00493 -0.03123 177 2PX -0.04552 0.06739 0.08011 0.06863 0.16654 178 2PY -0.14113 -0.12793 -0.02391 0.00298 -0.18446 179 2PZ 0.00745 -0.11516 0.00148 -0.02406 -0.01341 180 3S -0.72841 -0.26339 -0.08865 -0.11531 -0.45627 181 3PX -0.14275 0.17146 0.13320 0.06306 0.30777 182 3PY -0.25781 -0.26149 -0.09937 -0.02771 -0.41588 183 3PZ 0.01934 -0.21830 -0.00758 -0.05085 -0.04953 184 4XX 0.02417 0.01196 0.00049 -0.00211 0.00520 185 4YY 0.02083 0.00617 0.00216 0.00583 0.00913 186 4ZZ 0.02244 0.00735 0.00680 0.00863 0.01749 187 4XY -0.00613 -0.00508 -0.00666 -0.00173 -0.00601 188 4XZ 0.00052 0.00558 0.00418 0.00090 0.01111 189 4YZ 0.00728 0.00449 -0.00077 0.00066 -0.00467 61 62 63 64 65 V V V V V Eigenvalues -- 0.23916 0.25366 0.28706 0.30590 0.34318 1 1 C 1S -0.02757 -0.02863 0.06569 -0.05101 -0.01172 2 2S 0.02466 0.02087 -0.07766 0.02525 -0.00513 3 2PX 0.04805 -0.01279 -0.07842 -0.03471 0.29662 4 2PY -0.01657 -0.00533 -0.09186 0.07087 0.01103 5 2PZ -0.02450 -0.00166 0.11144 0.01631 0.08340 6 3S 0.60843 0.78041 -1.23165 1.42827 0.47828 7 3PX -0.14714 0.15071 -0.31210 -0.16624 1.42958 8 3PY -0.16324 -0.00065 -0.31507 0.53872 0.32711 9 3PZ -0.00330 0.19478 0.80720 0.03841 0.52035 10 4XX -0.01090 -0.00228 0.02488 0.01189 0.00477 11 4YY 0.01259 0.01344 -0.01343 0.00858 -0.00025 12 4ZZ -0.00528 -0.01364 -0.00434 -0.02420 -0.00333 13 4XY 0.01699 -0.01870 0.00439 0.00893 -0.01135 14 4XZ 0.00541 -0.00208 -0.00078 -0.00570 0.01737 15 4YZ -0.00723 -0.01201 -0.01952 0.00962 -0.00777 16 2 C 1S 0.00099 0.00657 0.04484 -0.01434 0.02081 17 2S -0.00074 0.00646 -0.05983 0.01105 -0.00317 18 2PX -0.04348 0.02695 -0.02235 0.00282 -0.16765 19 2PY 0.01763 0.02935 -0.06337 0.11363 0.00386 20 2PZ 0.08156 0.14720 0.12175 0.10241 0.07098 21 3S 0.07813 -0.10971 -1.26362 0.62051 -0.65211 22 3PX -0.14340 0.00248 0.03802 0.03319 -0.44417 23 3PY 0.02953 -0.01069 -0.97947 0.92481 -0.14369 24 3PZ 0.37754 0.74581 0.47017 0.62480 0.55171 25 4XX 0.00256 0.00207 0.00855 -0.00394 0.00184 26 4YY -0.00325 -0.00465 0.00847 -0.01448 0.00246 27 4ZZ 0.00168 0.00574 -0.01749 0.01435 -0.00140 28 4XY 0.00199 -0.00198 0.00219 0.00198 0.00175 29 4XZ -0.00801 0.00564 0.00502 0.00156 -0.01293 30 4YZ -0.00457 -0.00765 -0.00293 -0.00592 -0.00318 31 3 C 1S -0.00100 -0.00657 -0.04484 0.01434 -0.02082 32 2S 0.00075 -0.00646 0.05984 -0.01104 0.00317 33 2PX 0.04350 -0.02696 0.02235 -0.00281 0.16766 34 2PY 0.01767 0.02934 -0.06336 0.11364 0.00387 35 2PZ -0.08157 -0.14719 -0.12176 -0.10240 -0.07098 36 3S -0.07790 0.10956 1.26364 -0.62049 0.65218 37 3PX 0.14342 -0.00247 -0.03798 -0.03322 0.44418 38 3PY 0.02966 -0.01071 -0.97944 0.92486 -0.14361 39 3PZ -0.37758 -0.74576 -0.47024 -0.62476 -0.55175 40 4XX -0.00256 -0.00207 -0.00855 0.00394 -0.00184 41 4YY 0.00325 0.00465 -0.00847 0.01448 -0.00246 42 4ZZ -0.00168 -0.00574 0.01749 -0.01435 0.00140 43 4XY 0.00198 -0.00198 0.00219 0.00197 0.00174 44 4XZ 0.00801 -0.00564 -0.00502 -0.00156 0.01293 45 4YZ -0.00456 -0.00765 -0.00293 -0.00592 -0.00318 46 4 C 1S 0.02756 0.02863 -0.06569 0.05101 0.01172 47 2S -0.02466 -0.02087 0.07766 -0.02525 0.00512 48 2PX -0.04806 0.01277 0.07843 0.03471 -0.29662 49 2PY -0.01660 -0.00532 -0.09184 0.07088 0.01103 50 2PZ 0.02442 0.00169 -0.11144 -0.01631 -0.08343 51 3S -0.60830 -0.78041 1.23163 -1.42824 -0.47830 52 3PX 0.14704 -0.15077 0.31213 0.16620 -1.42957 53 3PY -0.16333 -0.00062 -0.31500 0.53874 0.32713 54 3PZ 0.00300 -0.19463 -0.80723 -0.03840 -0.52042 55 4XX 0.01090 0.00228 -0.02488 -0.01189 -0.00477 56 4YY -0.01258 -0.01343 0.01343 -0.00858 0.00025 57 4ZZ 0.00528 0.01363 0.00434 0.02420 0.00333 58 4XY 0.01699 -0.01870 0.00439 0.00893 -0.01135 59 4XZ -0.00541 0.00208 0.00078 0.00570 -0.01737 60 4YZ -0.00723 -0.01201 -0.01952 0.00962 -0.00778 61 5 C 1S 0.02286 -0.00360 0.04917 -0.02092 -0.01560 62 2S -0.01037 0.00590 -0.04562 -0.03285 -0.00417 63 2PX 0.00745 -0.06482 0.22523 0.11475 -0.10393 64 2PY 0.32507 -0.01496 -0.02106 0.02529 0.13624 65 2PZ -0.14106 0.03885 -0.07785 0.01436 0.13806 66 3S -0.53222 0.06171 -0.88716 0.76129 0.49524 67 3PX 0.01455 -0.23072 1.03785 -0.12545 -0.61823 68 3PY 1.35418 -0.04050 0.12114 -0.09397 0.53490 69 3PZ -0.57389 0.16663 -0.39241 0.21768 0.78993 70 4XX -0.01468 -0.00001 0.01514 0.00183 0.00328 71 4YY 0.02368 -0.00123 0.00157 0.00001 0.00720 72 4ZZ -0.00868 0.00302 -0.01047 -0.00700 -0.01039 73 4XY 0.00131 -0.00352 0.00527 0.00037 -0.00109 74 4XZ -0.00018 0.00115 -0.00577 0.01335 0.01702 75 4YZ -0.00435 -0.00052 -0.00540 0.00225 -0.00327 76 6 C 1S -0.02285 0.00359 -0.04917 0.02092 0.01560 77 2S 0.01037 -0.00589 0.04562 0.03284 0.00417 78 2PX -0.00744 0.06481 -0.22522 -0.11474 0.10393 79 2PY 0.32506 -0.01496 -0.02107 0.02528 0.13625 80 2PZ 0.14109 -0.03885 0.07785 -0.01435 -0.13805 81 3S 0.53215 -0.06161 0.88717 -0.76127 -0.49525 82 3PX -0.01446 0.23065 -1.03784 0.12545 0.61823 83 3PY 1.35414 -0.04052 0.12109 -0.09395 0.53498 84 3PZ 0.57404 -0.16662 0.39244 -0.21768 -0.78990 85 4XX 0.01468 0.00001 -0.01514 -0.00183 -0.00328 86 4YY -0.02368 0.00123 -0.00157 -0.00001 -0.00720 87 4ZZ 0.00868 -0.00302 0.01046 0.00700 0.01039 88 4XY 0.00131 -0.00352 0.00527 0.00037 -0.00109 89 4XZ 0.00018 -0.00115 0.00577 -0.01334 -0.01702 90 4YZ -0.00436 -0.00052 -0.00540 0.00225 -0.00327 91 7 H 1S 0.06728 0.06812 -0.04681 0.04714 0.00502 92 2S -0.19926 -0.11004 -0.03183 0.12819 0.10769 93 8 H 1S 0.00889 0.01781 -0.03416 0.05248 0.02259 94 2S -0.32101 -0.54904 -0.56225 -0.09528 -0.29642 95 9 H 1S -0.00887 -0.01781 0.03416 -0.05247 -0.02258 96 2S 0.32092 0.54908 0.56225 0.09528 0.29641 97 10 H 1S -0.06728 -0.06812 0.04681 -0.04714 -0.00502 98 2S 0.19933 0.11001 0.03181 -0.12821 -0.10771 99 11 H 1S -0.05610 0.00508 -0.04519 -0.03243 -0.03019 100 2S -1.04896 0.16798 -0.24228 -0.08724 0.37687 101 12 H 1S 0.04572 -0.00932 -0.01304 -0.02697 -0.04578 102 2S 0.09392 -0.13109 0.28933 0.36924 0.21956 103 13 H 1S 0.05609 -0.00507 0.04520 0.03242 0.03019 104 2S 1.04898 -0.16798 0.24226 0.08725 -0.37686 105 14 H 1S -0.04573 0.00933 0.01304 0.02698 0.04578 106 2S -0.09395 0.13109 -0.28932 -0.36927 -0.21957 107 15 C 1S -0.00678 0.06379 0.05806 0.02136 0.02832 108 2S -0.00026 -0.07771 -0.06267 -0.05081 -0.04876 109 2PX 0.00566 0.02534 0.00772 0.29796 -0.12049 110 2PY 0.03535 0.34912 -0.04472 -0.05333 -0.19415 111 2PZ 0.10721 -0.12673 -0.12993 0.02084 -0.22460 112 3S 0.08584 -1.06024 -1.03113 -0.08268 -0.41519 113 3PX -0.10583 0.18355 -0.19177 1.13638 -0.29527 114 3PY 0.12707 1.39065 0.07565 -0.22488 -0.73607 115 3PZ 0.40668 -0.48072 -0.40574 0.27146 -0.82084 116 4XX -0.00515 -0.00761 0.01459 0.01701 0.00274 117 4YY 0.00217 0.02777 0.00017 -0.00162 -0.00993 118 4ZZ 0.00460 -0.01373 -0.00635 -0.01401 0.00771 119 4XY 0.00182 0.00225 -0.00251 0.00529 0.00172 120 4XZ 0.00203 -0.00641 -0.00051 -0.01480 0.00546 121 4YZ 0.00131 -0.00373 -0.00516 0.00202 0.00221 122 16 O 1S 0.00245 -0.02156 -0.01006 -0.01912 -0.00504 123 2S 0.00284 0.01209 0.03674 0.02764 -0.00947 124 2PX -0.06693 -0.02167 0.15799 0.20686 0.05443 125 2PY -0.01875 -0.10245 0.02739 0.01217 0.00989 126 2PZ 0.03537 0.01906 -0.02932 -0.17181 -0.01966 127 3S -0.07195 0.42296 0.05561 0.28646 0.11104 128 3PX -0.17002 -0.01615 0.24942 0.43671 0.20586 129 3PY -0.03426 -0.25979 0.02097 0.04875 0.07638 130 3PZ 0.05444 0.10033 -0.05025 -0.34917 -0.01094 131 4XX 0.00041 -0.01324 -0.00370 -0.00647 -0.01088 132 4YY 0.00406 -0.00012 0.00535 -0.00645 -0.00931 133 4ZZ 0.00066 -0.01643 0.00895 -0.00605 -0.00014 134 4XY 0.00276 0.01593 -0.00429 -0.00408 -0.00674 135 4XZ 0.00310 -0.00346 -0.00497 0.00089 0.00209 136 4YZ -0.00285 -0.00991 -0.00367 0.00454 0.01079 137 17 C 1S -0.00001 0.00000 0.00000 0.00000 0.00000 138 2S 0.00001 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 140 2PY -0.05786 -0.00512 0.10829 0.14514 -0.01779 141 2PZ -0.00002 0.00002 0.00000 0.00000 0.00000 142 3S 0.00010 0.00001 -0.00003 0.00002 0.00000 143 3PX 0.00002 0.00003 -0.00001 0.00000 0.00000 144 3PY -0.24060 -0.52049 0.26961 0.65086 0.26181 145 3PZ -0.00009 0.00005 0.00000 -0.00002 -0.00001 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00247 0.00492 0.00090 -0.00379 0.00279 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ -0.00593 -0.00814 0.01572 0.01016 0.00334 152 18 C 1S 0.00679 -0.06379 -0.05806 -0.02136 -0.02832 153 2S 0.00023 0.07771 0.06267 0.05081 0.04876 154 2PX -0.00569 -0.02532 -0.00772 -0.29796 0.12051 155 2PY 0.03538 0.34911 -0.04472 -0.05332 -0.19415 156 2PZ -0.10723 0.12675 0.12993 -0.02084 0.22459 157 3S -0.08611 1.06027 1.03113 0.08263 0.41518 158 3PX 0.10569 -0.18349 0.19178 -1.13638 0.29528 159 3PY 0.12717 1.39063 0.07565 -0.22486 -0.73609 160 3PZ -0.40679 0.48075 0.40576 -0.27146 0.82081 161 4XX 0.00515 0.00761 -0.01459 -0.01701 -0.00274 162 4YY -0.00217 -0.02778 -0.00017 0.00162 0.00993 163 4ZZ -0.00460 0.01373 0.00635 0.01401 -0.00771 164 4XY 0.00181 0.00225 -0.00251 0.00529 0.00172 165 4XZ -0.00203 0.00641 0.00051 0.01480 -0.00546 166 4YZ 0.00130 -0.00373 -0.00516 0.00202 0.00221 167 19 H 1S 0.02663 -0.04504 -0.01014 -0.03863 -0.00307 168 2S 0.33176 -0.76078 -0.04799 0.38461 -0.32092 169 20 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 170 2S 0.00005 -0.00006 0.00001 0.00000 0.00001 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S -0.00006 0.00004 0.00001 -0.00001 0.00000 173 22 H 1S -0.02665 0.04504 0.01014 0.03863 0.00307 174 2S -0.33176 0.76077 0.04801 -0.38461 0.32092 175 23 O 1S -0.00244 0.02155 0.01006 0.01912 0.00504 176 2S -0.00285 -0.01208 -0.03674 -0.02764 0.00947 177 2PX 0.06696 0.02167 -0.15799 -0.20685 -0.05443 178 2PY -0.01878 -0.10244 0.02740 0.01216 0.00990 179 2PZ -0.03536 -0.01907 0.02933 0.17181 0.01966 180 3S 0.07186 -0.42292 -0.05560 -0.28646 -0.11105 181 3PX 0.17008 0.01615 -0.24943 -0.43668 -0.20586 182 3PY -0.03435 -0.25978 0.02097 0.04873 0.07637 183 3PZ -0.05444 -0.10034 0.05027 0.34917 0.01095 184 4XX -0.00041 0.01324 0.00370 0.00647 0.01088 185 4YY -0.00406 0.00012 -0.00535 0.00645 0.00931 186 4ZZ -0.00065 0.01642 -0.00895 0.00605 0.00014 187 4XY 0.00276 0.01593 -0.00429 -0.00408 -0.00674 188 4XZ -0.00310 0.00346 0.00497 -0.00089 -0.00209 189 4YZ -0.00285 -0.00991 -0.00367 0.00454 0.01079 66 67 68 69 70 V V V V V Eigenvalues -- 0.40802 0.41242 0.48272 0.50674 0.52665 1 1 C 1S -0.03250 0.08138 -0.00503 0.00878 0.00167 2 2S 0.02112 -0.04164 -0.01396 -0.05197 -0.02031 3 2PX -0.11132 0.00881 0.07492 0.14275 0.04951 4 2PY 0.07258 -0.10622 0.00639 0.03112 -0.02491 5 2PZ 0.25514 0.13339 -0.16639 -0.11131 -0.20010 6 3S 0.95094 -2.16475 0.14217 0.00922 -0.02447 7 3PX -0.41830 0.16145 -0.07730 -0.25569 -0.17676 8 3PY 0.45269 -1.58802 0.15427 -0.18428 -0.00977 9 3PZ 1.39293 0.17193 0.32733 0.23259 -0.00453 10 4XX 0.00562 0.00013 0.03500 -0.00060 0.02407 11 4YY 0.00625 0.00560 -0.01837 0.00030 0.00026 12 4ZZ -0.01380 -0.00935 -0.01707 -0.00244 -0.02492 13 4XY 0.00493 -0.01092 0.00732 0.00665 -0.00115 14 4XZ 0.00137 0.00629 0.00900 -0.00079 0.01212 15 4YZ -0.01032 0.01981 -0.04049 -0.00083 -0.02760 16 2 C 1S 0.01999 -0.09336 0.00609 -0.00755 -0.00197 17 2S -0.03045 0.00292 0.22363 -0.22440 -0.23976 18 2PX -0.00949 -0.03868 0.08736 0.18071 -0.24999 19 2PY 0.14124 0.17980 0.36591 -0.09341 0.10343 20 2PZ 0.20765 -0.10050 0.19278 -0.01047 0.10585 21 3S 0.01145 3.90303 -0.16389 0.13668 0.44513 22 3PX -0.06046 0.06565 -0.07273 -0.11632 0.22899 23 3PY 1.30150 2.74670 -0.58302 0.18071 -0.26543 24 3PZ 1.41813 -1.23050 -0.20692 0.03471 -0.15045 25 4XX -0.00930 0.00479 -0.01242 0.01978 0.01612 26 4YY -0.00745 -0.02028 0.06551 -0.03725 -0.01863 27 4ZZ 0.01815 0.01029 -0.02373 -0.03411 -0.05331 28 4XY 0.00160 -0.00058 0.00797 0.01054 -0.01350 29 4XZ -0.00059 -0.00291 -0.00460 0.00062 0.00069 30 4YZ -0.00328 0.00869 -0.01179 -0.00194 -0.00810 31 3 C 1S -0.01999 0.09336 0.00609 -0.00754 -0.00197 32 2S 0.03045 -0.00293 0.22363 -0.22440 -0.23976 33 2PX 0.00948 0.03868 0.08737 0.18071 -0.24995 34 2PY 0.14126 0.17979 -0.36592 0.09341 -0.10345 35 2PZ -0.20764 0.10051 0.19276 -0.01047 0.10585 36 3S -0.01146 -3.90301 -0.16394 0.13662 0.44515 37 3PX 0.06042 -0.06575 -0.07276 -0.11630 0.22892 38 3PY 1.30158 2.74663 0.58306 -0.18069 0.26542 39 3PZ -1.41805 1.23065 -0.20684 0.03472 -0.15039 40 4XX 0.00930 -0.00479 -0.01242 0.01978 0.01612 41 4YY 0.00745 0.02028 0.06550 -0.03726 -0.01863 42 4ZZ -0.01815 -0.01029 -0.02373 -0.03411 -0.05331 43 4XY 0.00160 -0.00058 -0.00798 -0.01054 0.01350 44 4XZ 0.00059 0.00291 -0.00460 0.00062 0.00069 45 4YZ -0.00328 0.00869 0.01180 0.00194 0.00810 46 4 C 1S 0.03250 -0.08138 -0.00503 0.00878 0.00167 47 2S -0.02111 0.04163 -0.01396 -0.05198 -0.02031 48 2PX 0.11133 -0.00880 0.07493 0.14277 0.04955 49 2PY 0.07259 -0.10621 -0.00638 -0.03111 0.02492 50 2PZ -0.25512 -0.13339 -0.16638 -0.11132 -0.20009 51 3S -0.95094 2.16474 0.14223 0.00927 -0.02440 52 3PX 0.41831 -0.16139 -0.07730 -0.25574 -0.17680 53 3PY 0.45279 -1.58801 -0.15432 0.18424 0.00975 54 3PZ -1.39288 -0.17205 0.32733 0.23259 -0.00449 55 4XX -0.00562 -0.00013 0.03500 -0.00060 0.02407 56 4YY -0.00625 -0.00561 -0.01838 0.00030 0.00025 57 4ZZ 0.01380 0.00935 -0.01707 -0.00244 -0.02491 58 4XY 0.00493 -0.01092 -0.00733 -0.00665 0.00115 59 4XZ -0.00137 -0.00629 0.00900 -0.00079 0.01212 60 4YZ -0.01033 0.01981 0.04050 0.00083 0.02760 61 5 C 1S -0.00320 0.03596 0.00117 -0.00022 -0.00348 62 2S -0.00485 0.00501 0.01948 -0.07031 -0.00613 63 2PX 0.09398 -0.00617 -0.05566 0.02763 -0.09792 64 2PY -0.11591 0.04890 0.11661 0.14654 0.13354 65 2PZ -0.01535 0.04445 0.16911 -0.00792 -0.16073 66 3S 0.11175 -1.20281 -0.05999 0.19159 0.01825 67 3PX 0.36022 0.90436 0.07290 -0.05322 0.08498 68 3PY -0.65707 0.49414 -0.14636 -0.17253 -0.17923 69 3PZ 0.13577 -0.21924 -0.25879 0.05102 0.20507 70 4XX 0.01129 0.01551 0.02816 0.02246 -0.02953 71 4YY -0.00465 0.00282 -0.01749 -0.03583 -0.02395 72 4ZZ -0.00639 -0.02058 -0.00812 0.00227 0.04915 73 4XY -0.00697 0.00196 0.00024 -0.00804 -0.03116 74 4XZ 0.00573 -0.01147 -0.00068 -0.00110 -0.04834 75 4YZ -0.00108 0.00029 0.02793 0.00893 -0.03871 76 6 C 1S 0.00320 -0.03596 0.00116 -0.00022 -0.00349 77 2S 0.00485 -0.00501 0.01948 -0.07030 -0.00613 78 2PX -0.09398 0.00617 -0.05564 0.02763 -0.09793 79 2PY -0.11591 0.04891 -0.11663 -0.14654 -0.13352 80 2PZ 0.01533 -0.04446 0.16911 -0.00793 -0.16073 81 3S -0.11175 1.20281 -0.05995 0.19159 0.01822 82 3PX -0.36021 -0.90436 0.07284 -0.05325 0.08499 83 3PY -0.65707 0.49410 0.14640 0.17254 0.17920 84 3PZ -0.13583 0.21930 -0.25878 0.05103 0.20509 85 4XX -0.01128 -0.01551 0.02816 0.02246 -0.02953 86 4YY 0.00465 -0.00282 -0.01748 -0.03583 -0.02396 87 4ZZ 0.00639 0.02057 -0.00812 0.00227 0.04916 88 4XY -0.00697 0.00196 -0.00024 0.00804 0.03117 89 4XZ -0.00573 0.01147 -0.00068 -0.00110 -0.04833 90 4YZ -0.00108 0.00029 -0.02794 -0.00894 0.03870 91 7 H 1S 0.03788 0.05986 -0.05572 0.03871 -0.00021 92 2S 0.11341 -0.45758 0.10383 -0.07177 -0.03353 93 8 H 1S 0.06733 -0.05931 0.08521 -0.09904 -0.05638 94 2S -0.30176 1.07031 -0.07260 0.02158 -0.06746 95 9 H 1S -0.06734 0.05931 0.08521 -0.09903 -0.05639 96 2S 0.30176 -1.07031 -0.07263 0.02157 -0.06748 97 10 H 1S -0.03789 -0.05986 -0.05573 0.03871 -0.00022 98 2S -0.11340 0.45757 0.10384 -0.07177 -0.03353 99 11 H 1S -0.02733 -0.03945 -0.08116 -0.01362 0.25530 100 2S 0.18080 0.09263 0.01874 0.02058 -0.11255 101 12 H 1S -0.02550 0.02469 0.06709 0.02974 -0.24474 102 2S 0.12627 0.23250 -0.01659 -0.05404 0.13893 103 13 H 1S 0.02733 0.03946 -0.08116 -0.01361 0.25530 104 2S -0.18081 -0.09265 0.01873 0.02057 -0.11254 105 14 H 1S 0.02550 -0.02470 0.06709 0.02973 -0.24474 106 2S -0.12626 -0.23249 -0.01660 -0.05405 0.13894 107 15 C 1S -0.05338 0.04748 -0.00599 0.01151 0.01257 108 2S 0.11283 -0.06512 0.05908 -0.01296 -0.06387 109 2PX -0.27553 -0.00708 -0.00970 -0.08870 0.35591 110 2PY -0.07349 0.02437 0.16122 0.10425 -0.04795 111 2PZ 0.10961 -0.09698 0.19235 0.02496 -0.06620 112 3S 0.69547 -1.21577 -0.14227 -0.05713 -0.03057 113 3PX -0.60154 -0.82274 0.01447 0.27092 -0.43639 114 3PY -0.44829 0.29782 -0.18639 -0.05368 -0.03749 115 3PZ 0.45722 -0.56739 -0.34517 -0.26668 0.04821 116 4XX 0.00418 0.00965 0.00272 0.01041 0.01433 117 4YY -0.00381 0.00102 -0.01440 -0.02965 -0.01042 118 4ZZ -0.00218 -0.01121 0.00654 0.02959 0.01243 119 4XY 0.00800 -0.00373 0.00751 0.01103 -0.02847 120 4XZ 0.00374 0.00808 0.01091 -0.01308 0.00739 121 4YZ -0.00267 0.00248 0.01821 -0.01422 0.00656 122 16 O 1S 0.02515 -0.00229 0.00748 0.00224 -0.00471 123 2S -0.03588 0.01095 -0.09139 0.11077 0.07627 124 2PX -0.15502 0.06173 -0.03636 -0.09840 0.08770 125 2PY 0.00978 -0.01359 0.00610 -0.16041 -0.08424 126 2PZ 0.10344 0.02648 0.03072 0.00734 -0.02630 127 3S -0.44215 -0.02806 0.11674 -0.55311 -0.24666 128 3PX -0.29485 0.01991 0.10094 0.04601 -0.04464 129 3PY 0.09227 -0.02405 0.07353 0.29768 0.06892 130 3PZ 0.12178 0.12094 0.04725 -0.04351 0.02389 131 4XX 0.01428 -0.01248 -0.00285 0.06203 -0.01432 132 4YY -0.00242 0.00573 -0.03649 -0.05005 0.01591 133 4ZZ 0.00758 0.00674 -0.02223 0.05435 0.02884 134 4XY -0.01944 0.01125 0.00092 -0.02718 0.01390 135 4XZ -0.00170 -0.00150 0.00548 0.02272 0.02952 136 4YZ 0.01323 -0.00811 0.00974 0.02792 0.00045 137 17 C 1S 0.00000 0.00000 -0.00262 0.00990 0.00861 138 2S 0.00000 0.00000 -0.06045 -0.38275 -0.04263 139 2PX 0.00000 0.00000 0.08311 -0.57167 -0.05319 140 2PY -0.23201 0.11240 -0.00003 0.00001 -0.00008 141 2PZ 0.00000 -0.00001 0.04716 0.46299 0.02049 142 3S -0.00002 -0.00001 0.12349 0.99068 0.05408 143 3PX -0.00001 0.00001 -0.09619 1.27852 -0.04917 144 3PY 0.00837 -0.18518 0.00004 -0.00001 0.00012 145 3PZ 0.00001 0.00000 -0.32525 -0.80013 0.06675 146 4XX 0.00000 0.00000 -0.02862 -0.00387 0.01050 147 4YY 0.00000 0.00000 0.00408 0.04658 -0.00330 148 4ZZ 0.00000 0.00000 0.01681 -0.01739 0.00554 149 4XY 0.00476 0.00162 0.00000 0.00000 0.00001 150 4XZ 0.00000 0.00000 0.00384 0.02447 -0.02243 151 4YZ -0.01056 0.00626 0.00000 0.00000 0.00000 152 18 C 1S 0.05338 -0.04749 -0.00599 0.01151 0.01257 153 2S -0.11283 0.06512 0.05909 -0.01297 -0.06387 154 2PX 0.27553 0.00708 -0.00969 -0.08868 0.35587 155 2PY -0.07348 0.02436 -0.16121 -0.10425 0.04797 156 2PZ -0.10962 0.09699 0.19235 0.02496 -0.06622 157 3S -0.69548 1.21577 -0.14223 -0.05708 -0.03046 158 3PX 0.60154 0.82274 0.01442 0.27090 -0.43638 159 3PY -0.44827 0.29781 0.18642 0.05368 0.03754 160 3PZ -0.45724 0.56738 -0.34514 -0.26664 0.04828 161 4XX -0.00418 -0.00966 0.00272 0.01041 0.01433 162 4YY 0.00381 -0.00102 -0.01440 -0.02965 -0.01042 163 4ZZ 0.00218 0.01121 0.00654 0.02959 0.01243 164 4XY 0.00800 -0.00373 -0.00751 -0.01103 0.02847 165 4XZ -0.00374 -0.00808 0.01091 -0.01307 0.00739 166 4YZ -0.00267 0.00248 -0.01821 0.01422 -0.00656 167 19 H 1S -0.04246 0.01310 -0.05686 0.02334 0.06932 168 2S 0.18200 -0.11292 -0.06004 -0.21546 0.04909 169 20 H 1S 0.00000 0.00000 0.08435 0.05935 -0.05308 170 2S 0.00000 0.00001 0.16875 -0.15621 0.01266 171 21 H 1S 0.00000 0.00000 -0.07320 0.16000 0.00612 172 2S 0.00000 0.00001 -0.04165 0.19485 -0.06722 173 22 H 1S 0.04246 -0.01311 -0.05686 0.02334 0.06931 174 2S -0.18198 0.11293 -0.06002 -0.21545 0.04911 175 23 O 1S -0.02516 0.00229 0.00748 0.00224 -0.00471 176 2S 0.03588 -0.01095 -0.09139 0.11077 0.07626 177 2PX 0.15501 -0.06173 -0.03635 -0.09841 0.08770 178 2PY 0.00978 -0.01359 -0.00611 0.16042 0.08420 179 2PZ -0.10344 -0.02648 0.03072 0.00734 -0.02630 180 3S 0.44217 0.02805 0.11673 -0.55314 -0.24659 181 3PX 0.29484 -0.01992 0.10092 0.04602 -0.04467 182 3PY 0.09228 -0.02406 -0.07353 -0.29768 -0.06891 183 3PZ -0.12179 -0.12094 0.04726 -0.04351 0.02391 184 4XX -0.01428 0.01248 -0.00285 0.06203 -0.01432 185 4YY 0.00242 -0.00573 -0.03649 -0.05005 0.01591 186 4ZZ -0.00758 -0.00674 -0.02223 0.05436 0.02884 187 4XY -0.01944 0.01125 -0.00092 0.02718 -0.01391 188 4XZ 0.00170 0.00150 0.00548 0.02272 0.02951 189 4YZ 0.01324 -0.00811 -0.00973 -0.02792 -0.00044 71 72 73 74 75 V V V V V Eigenvalues -- 0.53342 0.53512 0.56044 0.56510 0.58060 1 1 C 1S 0.01518 0.01635 -0.01209 0.00285 -0.01453 2 2S -0.01299 -0.00596 -0.04086 -0.10115 0.17456 3 2PX 0.15217 -0.08931 -0.11299 0.19151 0.02503 4 2PY -0.01035 -0.03933 -0.17034 -0.08525 0.21838 5 2PZ 0.00636 0.01350 0.01546 0.29140 -0.18024 6 3S -0.23880 -0.39383 0.23268 0.57164 -0.48644 7 3PX -0.15950 0.15127 0.22757 -0.33527 -0.03426 8 3PY -0.27563 -0.18738 0.52263 0.47769 -0.35881 9 3PZ -0.03540 -0.20649 -0.09293 -0.43974 0.30283 10 4XX -0.00303 -0.00514 -0.00192 0.02166 0.02983 11 4YY 0.03499 0.00775 0.02069 -0.04899 -0.06583 12 4ZZ -0.02133 0.00380 -0.03414 0.02535 0.04616 13 4XY 0.03808 -0.01372 0.00400 0.03591 0.00682 14 4XZ -0.03514 -0.01245 -0.02315 -0.02102 -0.01907 15 4YZ -0.00256 0.00049 -0.01117 0.00580 -0.00517 16 2 C 1S -0.00141 -0.00142 0.00806 0.00324 -0.00787 17 2S -0.06780 0.05668 0.01459 0.20307 -0.17426 18 2PX 0.02055 -0.18750 0.37092 -0.00064 0.08460 19 2PY -0.05090 -0.08724 0.08817 0.03596 0.07537 20 2PZ 0.04283 -0.06550 0.15288 -0.12396 -0.05891 21 3S 0.14356 0.11409 -0.04282 -0.18945 0.31941 22 3PX 0.04091 0.25105 -0.29176 0.05916 -0.04714 23 3PY 0.07880 0.04435 -0.19061 -0.11410 -0.14436 24 3PZ -0.14384 -0.35624 -0.10648 0.22504 0.12661 25 4XX 0.00029 -0.00620 -0.00882 -0.00921 0.02098 26 4YY -0.01258 0.02356 0.01108 0.03093 -0.01287 27 4ZZ 0.00726 0.00763 0.00056 0.01384 -0.05167 28 4XY 0.01475 0.00745 0.02746 0.00746 0.00224 29 4XZ 0.00055 0.00677 0.02423 -0.00747 0.02041 30 4YZ -0.01728 0.00080 -0.01548 0.02907 0.06582 31 3 C 1S -0.00141 0.00142 0.00806 0.00324 -0.00787 32 2S -0.06781 -0.05663 0.01459 0.20307 -0.17426 33 2PX 0.02058 0.18751 0.37092 -0.00066 0.08458 34 2PY 0.05089 -0.08720 -0.08819 -0.03594 -0.07537 35 2PZ 0.04285 0.06546 0.15287 -0.12397 -0.05891 36 3S 0.14355 -0.11419 -0.04279 -0.18948 0.31944 37 3PX 0.04088 -0.25106 -0.29177 0.05917 -0.04712 38 3PY -0.07879 0.04424 0.19062 0.11409 0.14434 39 3PZ -0.14383 0.35631 -0.10647 0.22506 0.12659 40 4XX 0.00029 0.00619 -0.00881 -0.00922 0.02098 41 4YY -0.01258 -0.02356 0.01107 0.03094 -0.01287 42 4ZZ 0.00726 -0.00762 0.00056 0.01384 -0.05167 43 4XY -0.01474 0.00746 -0.02746 -0.00746 -0.00224 44 4XZ 0.00055 -0.00677 0.02423 -0.00747 0.02042 45 4YZ 0.01728 0.00079 0.01548 -0.02907 -0.06582 46 4 C 1S 0.01517 -0.01635 -0.01209 0.00285 -0.01453 47 2S -0.01299 0.00596 -0.04086 -0.10114 0.17456 48 2PX 0.15218 0.08932 -0.11298 0.19147 0.02502 49 2PY 0.01034 -0.03933 0.17033 0.08523 -0.21837 50 2PZ 0.00636 -0.01343 0.01543 0.29143 -0.18026 51 3S -0.23876 0.39388 0.23265 0.57160 -0.48650 52 3PX -0.15951 -0.15130 0.22760 -0.33521 -0.03424 53 3PY 0.27560 -0.18741 -0.52260 -0.47765 0.35883 54 3PZ -0.03537 0.20643 -0.09294 -0.43978 0.30287 55 4XX -0.00303 0.00514 -0.00192 0.02166 0.02983 56 4YY 0.03498 -0.00776 0.02069 -0.04899 -0.06583 57 4ZZ -0.02133 -0.00379 -0.03414 0.02535 0.04616 58 4XY -0.03808 -0.01372 -0.00400 -0.03591 -0.00681 59 4XZ -0.03515 0.01244 -0.02314 -0.02103 -0.01907 60 4YZ 0.00257 0.00048 0.01118 -0.00580 0.00516 61 5 C 1S -0.00562 0.00979 0.00289 -0.01060 -0.00210 62 2S -0.01680 -0.05623 0.08811 0.11868 -0.00434 63 2PX -0.08881 -0.00815 -0.23802 -0.28513 0.02293 64 2PY 0.44019 0.04223 -0.19276 0.09965 -0.05692 65 2PZ 0.03298 -0.03413 0.09803 0.11378 0.04558 66 3S -0.10028 0.01797 -0.18645 -0.22359 0.24626 67 3PX 0.06819 0.11808 0.37757 0.41157 -0.06378 68 3PY -0.62610 0.05565 0.32815 -0.09888 0.06400 69 3PZ 0.02019 0.01916 -0.16654 -0.11007 -0.04161 70 4XX 0.04204 0.00135 -0.00764 0.00659 0.02785 71 4YY -0.07825 0.00250 0.05033 0.00569 0.00909 72 4ZZ 0.02401 -0.00704 -0.02841 -0.00904 -0.02766 73 4XY 0.00281 0.00007 0.03085 -0.00991 -0.04725 74 4XZ 0.00509 -0.01461 -0.01280 -0.00838 -0.00847 75 4YZ 0.00138 0.00009 -0.01410 0.00016 0.03330 76 6 C 1S -0.00562 -0.00979 0.00289 -0.01060 -0.00210 77 2S -0.01680 0.05623 0.08813 0.11867 -0.00434 78 2PX -0.08880 0.00817 -0.23804 -0.28513 0.02291 79 2PY -0.44019 0.04230 0.19275 -0.09967 0.05690 80 2PZ 0.03295 0.03415 0.09808 0.11378 0.04558 81 3S -0.10027 -0.01792 -0.18650 -0.22355 0.24627 82 3PX 0.06815 -0.11810 0.37759 0.41157 -0.06377 83 3PY 0.62611 0.05554 -0.32816 0.09892 -0.06397 84 3PZ 0.02025 -0.01917 -0.16660 -0.11008 -0.04163 85 4XX 0.04204 -0.00135 -0.00764 0.00659 0.02785 86 4YY -0.07825 -0.00249 0.05033 0.00569 0.00910 87 4ZZ 0.02401 0.00703 -0.02841 -0.00904 -0.02766 88 4XY -0.00280 0.00006 -0.03085 0.00991 0.04726 89 4XZ 0.00510 0.01462 -0.01281 -0.00838 -0.00847 90 4YZ -0.00139 0.00008 0.01410 -0.00016 -0.03330 91 7 H 1S 0.15694 0.02997 0.05765 -0.13290 -0.30905 92 2S -0.18213 -0.06574 0.07832 0.28679 0.11995 93 8 H 1S 0.05743 0.04178 0.12462 -0.02289 -0.35268 94 2S 0.00407 0.18160 -0.07015 -0.00821 0.07592 95 9 H 1S 0.05742 -0.04178 0.12461 -0.02288 -0.35268 96 2S 0.00406 -0.18158 -0.07015 -0.00822 0.07594 97 10 H 1S 0.15694 -0.02999 0.05765 -0.13290 -0.30905 98 2S -0.18211 0.06576 0.07832 0.28679 0.11994 99 11 H 1S 0.03695 0.00566 -0.02706 -0.07110 -0.16477 100 2S 0.02206 -0.00520 -0.01347 -0.00147 0.08006 101 12 H 1S 0.10744 0.02397 -0.02712 -0.03389 -0.06604 102 2S -0.05919 0.00841 -0.02862 -0.00051 -0.01992 103 13 H 1S 0.03695 -0.00571 -0.02707 -0.07109 -0.16477 104 2S 0.02207 0.00521 -0.01346 -0.00146 0.08005 105 14 H 1S 0.10744 -0.02395 -0.02713 -0.03388 -0.06604 106 2S -0.05919 -0.00843 -0.02861 -0.00053 -0.01994 107 15 C 1S -0.00422 0.03053 0.02101 0.00081 0.00488 108 2S -0.05143 -0.09474 -0.09127 0.07062 -0.10780 109 2PX -0.21828 0.09194 0.13193 0.18118 -0.06184 110 2PY -0.09683 0.14297 -0.11181 -0.31875 -0.13154 111 2PZ -0.08967 -0.05567 -0.21252 0.03196 -0.11712 112 3S 0.10834 -0.35839 0.05052 -0.22168 0.29926 113 3PX 0.36103 0.07574 -0.16524 -0.26994 0.20105 114 3PY 0.10661 0.08367 0.16406 0.47704 0.10082 115 3PZ 0.20975 -0.17821 0.15105 -0.17522 0.15556 116 4XX -0.03110 0.00016 -0.01839 -0.01919 0.00854 117 4YY 0.01506 0.00766 -0.00986 0.07362 0.00119 118 4ZZ -0.00795 -0.00213 0.04375 -0.03947 -0.01837 119 4XY -0.01160 0.01546 -0.01745 -0.01966 0.03798 120 4XZ -0.00835 -0.01277 0.00008 -0.04473 0.01005 121 4YZ -0.03381 -0.00543 -0.03909 0.00063 0.02935 122 16 O 1S -0.00447 -0.00619 -0.01342 -0.00261 -0.00633 123 2S -0.09464 0.06794 0.08414 0.04501 -0.09496 124 2PX -0.07601 -0.01774 0.01451 0.03733 -0.05801 125 2PY 0.04950 -0.24643 -0.02264 -0.16063 -0.01267 126 2PZ -0.10625 0.00270 -0.11128 0.05289 -0.14063 127 3S 0.50566 -0.42903 -0.07901 -0.24489 0.36683 128 3PX -0.01627 0.23066 -0.04553 0.00879 -0.01761 129 3PY -0.21699 0.09893 -0.05248 0.03184 -0.12254 130 3PZ -0.07601 -0.16108 -0.02710 0.04411 -0.01142 131 4XX -0.02131 -0.00068 -0.00748 -0.00300 -0.05019 132 4YY 0.00601 -0.01239 0.01788 -0.00038 -0.00771 133 4ZZ -0.04801 0.00798 0.02467 0.00369 -0.03621 134 4XY 0.00502 -0.04532 -0.00326 0.01023 0.00225 135 4XZ -0.02131 0.04702 0.01934 0.02126 -0.00590 136 4YZ -0.01674 0.05208 -0.01013 0.00714 -0.00625 137 17 C 1S -0.00775 0.00000 0.00961 0.01250 -0.01377 138 2S 0.12544 -0.00001 -0.05262 -0.07964 0.10151 139 2PX 0.11218 -0.00001 -0.18229 -0.03464 0.00484 140 2PY -0.00004 -0.87215 -0.00001 0.00002 0.00000 141 2PZ -0.35307 0.00003 -0.14173 0.23976 -0.16398 142 3S -0.33266 0.00002 0.04497 0.02944 -0.14503 143 3PX -0.22337 0.00004 0.25167 0.04821 -0.01224 144 3PY 0.00007 1.44074 0.00002 -0.00003 0.00001 145 3PZ 0.83191 -0.00008 0.48540 -0.52654 0.74411 146 4XX 0.01335 0.00000 0.04621 -0.03350 0.03265 147 4YY -0.02085 0.00000 -0.02044 0.02409 -0.01061 148 4ZZ -0.02094 0.00000 -0.02572 0.03139 -0.03859 149 4XY 0.00000 0.05491 0.00000 0.00000 0.00000 150 4XZ -0.00591 0.00000 0.00402 -0.01237 -0.02004 151 4YZ 0.00000 -0.05015 0.00000 0.00000 0.00000 152 18 C 1S -0.00423 -0.03053 0.02101 0.00081 0.00488 153 2S -0.05142 0.09476 -0.09124 0.07063 -0.10776 154 2PX -0.21829 -0.09199 0.13191 0.18120 -0.06185 155 2PY 0.09687 0.14297 0.11183 0.31875 0.13159 156 2PZ -0.08965 0.05569 -0.21251 0.03197 -0.11710 157 3S 0.10836 0.35834 0.05041 -0.22172 0.29912 158 3PX 0.36104 -0.07567 -0.16519 -0.27001 0.20104 159 3PY -0.10661 0.08365 -0.16412 -0.47707 -0.10092 160 3PZ 0.20974 0.17818 0.15099 -0.17524 0.15550 161 4XX -0.03110 -0.00016 -0.01839 -0.01919 0.00855 162 4YY 0.01505 -0.00765 -0.00986 0.07362 0.00118 163 4ZZ -0.00795 0.00212 0.04376 -0.03946 -0.01837 164 4XY 0.01160 0.01545 0.01745 0.01966 -0.03798 165 4XZ -0.00835 0.01277 0.00008 -0.04473 0.01004 166 4YZ 0.03381 -0.00543 0.03908 -0.00063 -0.02935 167 19 H 1S 0.09013 0.04036 0.24189 -0.07434 -0.08503 168 2S 0.01553 -0.09335 -0.15902 -0.07228 0.09789 169 20 H 1S -0.13551 0.00002 -0.10490 0.14629 -0.27293 170 2S -0.21962 0.00001 -0.26931 0.18416 -0.30919 171 21 H 1S -0.01644 0.00000 0.14978 -0.06213 0.04009 172 2S 0.09171 0.00001 0.03131 0.03627 0.09399 173 22 H 1S 0.09014 -0.04038 0.24188 -0.07435 -0.08504 174 2S 0.01554 0.09334 -0.15904 -0.07229 0.09787 175 23 O 1S -0.00447 0.00619 -0.01342 -0.00261 -0.00633 176 2S -0.09465 -0.06793 0.08412 0.04502 -0.09497 177 2PX -0.07600 0.01773 0.01451 0.03733 -0.05802 178 2PY -0.04953 -0.24643 0.02263 0.16065 0.01267 179 2PZ -0.10624 -0.00268 -0.11129 0.05290 -0.14063 180 3S 0.50571 0.42900 -0.07895 -0.24493 0.36687 181 3PX -0.01629 -0.23065 -0.04552 0.00879 -0.01761 182 3PY 0.21700 0.09892 0.05249 -0.03185 0.12254 183 3PZ -0.07600 0.16108 -0.02710 0.04411 -0.01142 184 4XX -0.02132 0.00069 -0.00748 -0.00300 -0.05019 185 4YY 0.00601 0.01239 0.01787 -0.00038 -0.00772 186 4ZZ -0.04801 -0.00798 0.02467 0.00369 -0.03621 187 4XY -0.00503 -0.04532 0.00327 -0.01022 -0.00225 188 4XZ -0.02131 -0.04703 0.01934 0.02126 -0.00589 189 4YZ 0.01674 0.05208 0.01013 -0.00714 0.00625 76 77 78 79 80 V V V V V Eigenvalues -- 0.59860 0.60460 0.61545 0.63616 0.64232 1 1 C 1S 0.00023 0.00914 0.03899 -0.00039 -0.02398 2 2S 0.10668 -0.01523 -0.35096 0.02983 0.28749 3 2PX -0.37112 0.01977 0.00223 -0.31229 0.12232 4 2PY 0.11031 -0.04579 -0.21346 0.02753 0.30202 5 2PZ -0.19808 -0.40356 -0.19031 -0.09851 -0.01057 6 3S -0.59596 -0.23058 1.22126 -0.12460 -1.21140 7 3PX 0.63798 0.04265 -0.12379 0.51043 -0.39888 8 3PY -0.43798 -0.20889 0.46966 -0.00957 -0.82129 9 3PZ 0.31294 0.15176 0.36751 0.20042 0.51396 10 4XX -0.00560 0.00702 0.01942 0.01787 -0.02603 11 4YY 0.00940 -0.00082 -0.02500 -0.00786 0.01326 12 4ZZ -0.00363 -0.01075 0.01999 -0.00686 0.00148 13 4XY -0.00133 -0.02356 -0.01135 0.00317 -0.02337 14 4XZ -0.01526 0.02313 -0.00845 -0.05909 0.01064 15 4YZ 0.01285 0.00144 0.00265 -0.00561 0.01870 16 2 C 1S -0.00401 -0.04789 -0.02927 -0.00442 0.02611 17 2S 0.02672 0.01369 0.05563 -0.00663 -0.06519 18 2PX -0.27357 -0.10356 0.03344 -0.31666 -0.07789 19 2PY 0.06152 0.25005 -0.25126 0.02952 0.08933 20 2PZ -0.02757 -0.04685 -0.30091 -0.01107 0.10382 21 3S -0.01012 0.34357 -0.48111 0.01680 -0.05318 22 3PX 0.32233 0.10994 -0.01216 0.34654 0.05081 23 3PY -0.08201 -0.13798 0.38136 -0.05587 -0.09681 24 3PZ 0.05380 -0.09665 0.55966 0.00779 0.19608 25 4XX 0.00948 0.05182 0.02853 -0.00854 -0.00805 26 4YY -0.01777 -0.07393 -0.01304 0.00511 -0.01630 27 4ZZ 0.00872 -0.03601 -0.04559 -0.00955 0.03660 28 4XY 0.01001 0.00254 0.00196 -0.02339 -0.00017 29 4XZ 0.02316 0.00828 0.02465 0.05711 -0.01577 30 4YZ -0.00659 -0.00631 -0.03231 0.00409 -0.00686 31 3 C 1S 0.00401 0.04790 -0.02926 -0.00442 -0.02611 32 2S -0.02671 -0.01371 0.05563 -0.00663 0.06518 33 2PX 0.27358 0.10358 0.03344 -0.31656 0.07787 34 2PY 0.06149 0.25002 0.25133 -0.02955 0.08934 35 2PZ 0.02758 0.04691 -0.30089 -0.01107 -0.10381 36 3S 0.01013 -0.34349 -0.48117 0.01681 0.05320 37 3PX -0.32234 -0.10997 -0.01214 0.34638 -0.05076 38 3PY -0.08197 -0.13794 -0.38141 0.05585 -0.09681 39 3PZ -0.05380 0.09657 0.55965 0.00783 -0.19611 40 4XX -0.00948 -0.05182 0.02852 -0.00853 0.00805 41 4YY 0.01778 0.07393 -0.01303 0.00510 0.01630 42 4ZZ -0.00872 0.03602 -0.04558 -0.00955 -0.03660 43 4XY 0.01001 0.00254 -0.00196 0.02339 -0.00017 44 4XZ -0.02316 -0.00828 0.02465 0.05711 0.01577 45 4YZ -0.00659 -0.00631 0.03231 -0.00408 -0.00686 46 4 C 1S -0.00023 -0.00915 0.03899 -0.00039 0.02398 47 2S -0.10665 0.01528 -0.35096 0.02985 -0.28749 48 2PX 0.37111 -0.01982 0.00225 -0.31227 -0.12234 49 2PY 0.11028 -0.04584 0.21347 -0.02756 0.30202 50 2PZ 0.19811 0.40355 -0.19022 -0.09857 0.01060 51 3S 0.59591 0.23038 1.22132 -0.12467 1.21140 52 3PX -0.63796 -0.04253 -0.12386 0.51040 0.39888 53 3PY -0.43796 -0.20880 -0.46974 0.00965 -0.82124 54 3PZ -0.31299 -0.15179 0.36740 0.20058 -0.51405 55 4XX 0.00560 -0.00703 0.01942 0.01787 0.02603 56 4YY -0.00941 0.00082 -0.02500 -0.00786 -0.01326 57 4ZZ 0.00363 0.01074 0.01999 -0.00686 -0.00147 58 4XY -0.00133 -0.02355 0.01134 -0.00317 -0.02337 59 4XZ 0.01525 -0.02313 -0.00845 -0.05909 -0.01065 60 4YZ 0.01285 0.00144 -0.00266 0.00560 0.01870 61 5 C 1S 0.01021 -0.00275 -0.01515 -0.00675 -0.03487 62 2S -0.14162 0.16435 0.08357 0.09230 0.35982 63 2PX -0.06308 -0.11726 -0.28444 -0.24016 -0.38773 64 2PY 0.17700 -0.13840 0.05984 0.04549 -0.37549 65 2PZ 0.01718 0.07575 0.18948 0.14336 0.18368 66 3S 0.37024 -0.64508 -0.02344 -0.07531 -1.34985 67 3PX 0.01927 0.43881 0.42128 0.55880 1.26609 68 3PY -0.30201 0.61188 0.07526 0.06261 0.88033 69 3PZ -0.03751 -0.30569 -0.30639 -0.30847 -0.57319 70 4XX -0.00959 0.03459 -0.00096 0.01375 -0.00060 71 4YY 0.01661 -0.01474 0.02268 0.02279 -0.03084 72 4ZZ -0.02071 -0.00696 -0.02485 -0.01330 0.01688 73 4XY -0.00693 0.00787 0.01942 0.01026 0.00501 74 4XZ -0.01155 0.02547 0.00046 -0.00418 -0.00223 75 4YZ 0.00350 -0.00228 0.00393 -0.00497 -0.00301 76 6 C 1S -0.01021 0.00275 -0.01515 -0.00675 0.03487 77 2S 0.14162 -0.16436 0.08356 0.09234 -0.35981 78 2PX 0.06308 0.11732 -0.28441 -0.24019 0.38769 79 2PY 0.17701 -0.13838 -0.05988 -0.04546 -0.37546 80 2PZ -0.01716 -0.07579 0.18948 0.14337 -0.18371 81 3S -0.37024 0.64506 -0.02338 -0.07545 1.34988 82 3PX -0.01927 -0.43889 0.42122 0.55887 -1.26600 83 3PY -0.30202 0.61185 -0.07515 -0.06266 0.88022 84 3PZ 0.03748 0.30579 -0.30641 -0.30853 0.57329 85 4XX 0.00960 -0.03459 -0.00096 0.01375 0.00060 86 4YY -0.01661 0.01474 0.02268 0.02279 0.03085 87 4ZZ 0.02071 0.00696 -0.02485 -0.01329 -0.01689 88 4XY -0.00692 0.00787 -0.01942 -0.01026 0.00501 89 4XZ 0.01155 -0.02546 0.00046 -0.00418 0.00223 90 4YZ 0.00349 -0.00228 -0.00393 0.00497 -0.00300 91 7 H 1S 0.02622 -0.02357 0.08146 -0.02046 -0.02922 92 2S -0.09167 -0.10588 0.15444 0.04961 -0.21993 93 8 H 1S -0.03752 -0.19867 -0.12030 -0.04681 0.03236 94 2S -0.05488 0.07340 -0.06931 0.01341 -0.23932 95 9 H 1S 0.03751 0.19869 -0.12026 -0.04682 -0.03236 96 2S 0.05488 -0.07339 -0.06932 0.01339 0.23934 97 10 H 1S -0.02625 0.02357 0.08145 -0.02045 0.02921 98 2S 0.09169 0.10583 0.15446 0.04960 0.21994 99 11 H 1S -0.01149 -0.17385 -0.12239 -0.13701 -0.09673 100 2S 0.02186 -0.19353 -0.06167 -0.15301 -0.28669 101 12 H 1S -0.05221 -0.09755 -0.05660 -0.13317 0.15814 102 2S -0.16517 0.20442 -0.10030 -0.21419 0.25727 103 13 H 1S 0.01147 0.17386 -0.12237 -0.13700 0.09673 104 2S -0.02185 0.19355 -0.06165 -0.15304 0.28666 105 14 H 1S 0.05222 0.09757 -0.05658 -0.13315 -0.15818 106 2S 0.16518 -0.20441 -0.10033 -0.21419 -0.25730 107 15 C 1S -0.01919 0.00391 -0.01767 0.01059 -0.01195 108 2S 0.32195 0.18166 0.08150 0.05791 -0.02610 109 2PX 0.18788 -0.33623 0.18988 -0.28605 0.32516 110 2PY -0.46097 0.08666 0.28301 -0.05016 0.00928 111 2PZ 0.08009 0.13123 0.16373 -0.11703 0.04893 112 3S -1.69006 -0.83340 -0.39493 0.02605 0.04692 113 3PX -0.50296 1.26212 -0.27104 0.66630 -0.90073 114 3PY 1.24180 0.02764 -0.44525 0.00654 -0.13368 115 3PZ -0.67446 -0.42277 -0.30858 0.34346 -0.08076 116 4XX 0.00948 -0.03753 -0.01537 -0.01494 -0.01694 117 4YY -0.04088 0.00867 -0.02550 -0.00375 0.00157 118 4ZZ 0.01979 0.00796 0.01289 0.02770 0.00596 119 4XY -0.00596 0.00317 -0.01915 0.03628 -0.00249 120 4XZ -0.03414 -0.01124 -0.00338 0.00908 -0.02215 121 4YZ -0.00757 -0.00522 0.00990 -0.00529 0.00465 122 16 O 1S 0.00412 -0.01112 0.00230 -0.01022 -0.00013 123 2S -0.13671 -0.00244 -0.05216 0.16431 0.04039 124 2PX -0.05216 -0.06771 0.00609 -0.02329 0.06405 125 2PY -0.04995 0.06796 0.05898 0.08312 -0.02078 126 2PZ -0.04211 0.01524 -0.02148 0.04736 -0.00655 127 3S 0.26200 0.56031 0.19358 -0.10490 -0.34080 128 3PX 0.00494 0.31331 0.06002 0.09860 -0.07353 129 3PY -0.09347 -0.09009 0.00800 -0.01728 0.04829 130 3PZ 0.12324 -0.17138 0.02139 -0.10012 0.07132 131 4XX -0.04700 0.05685 0.00019 0.06992 -0.01103 132 4YY -0.01603 -0.01497 -0.01118 0.03572 0.00740 133 4ZZ -0.04445 -0.02514 -0.01451 0.02809 0.01387 134 4XY -0.00262 -0.03382 0.01058 -0.01667 0.00604 135 4XZ 0.02516 -0.03301 -0.00100 -0.01927 0.02758 136 4YZ -0.00659 0.02021 -0.00810 0.00682 -0.01560 137 17 C 1S 0.00000 0.00000 -0.01725 0.01895 0.00000 138 2S 0.00000 -0.00001 0.08650 0.04390 0.00000 139 2PX -0.00001 -0.00001 0.10657 -0.09547 -0.00001 140 2PY 0.09712 -0.14942 -0.00002 0.00003 -0.00629 141 2PZ -0.00001 0.00001 -0.08963 0.03250 -0.00001 142 3S -0.00001 0.00000 0.02399 -0.21982 -0.00001 143 3PX 0.00002 -0.00001 -0.23202 0.38811 0.00004 144 3PY -0.30031 0.38962 0.00005 -0.00006 0.01661 145 3PZ 0.00003 -0.00001 0.35099 -0.54377 -0.00002 146 4XX 0.00000 0.00000 -0.00236 -0.01079 0.00000 147 4YY 0.00000 0.00000 -0.00435 0.00048 0.00000 148 4ZZ 0.00000 0.00000 -0.01145 0.04412 0.00000 149 4XY 0.00214 -0.02655 0.00000 0.00000 0.01458 150 4XZ 0.00000 0.00000 -0.01920 0.04287 0.00000 151 4YZ -0.00091 -0.00330 0.00000 0.00000 0.00457 152 18 C 1S 0.01919 -0.00391 -0.01767 0.01058 0.01195 153 2S -0.32195 -0.18171 0.08145 0.05792 0.02613 154 2PX -0.18790 0.33621 0.18992 -0.28599 -0.32520 155 2PY -0.46094 0.08672 -0.28303 0.05021 0.00927 156 2PZ -0.08011 -0.13128 0.16368 -0.11704 -0.04892 157 3S 1.69007 0.83356 -0.39469 0.02601 -0.04702 158 3PX 0.50301 -1.26210 -0.27120 0.66608 0.90083 159 3PY 1.24175 0.02752 0.44534 -0.00666 -0.13363 160 3PZ 0.67450 0.42290 -0.30843 0.34352 0.08072 161 4XX -0.00948 0.03754 -0.01537 -0.01493 0.01694 162 4YY 0.04088 -0.00867 -0.02550 -0.00375 -0.00157 163 4ZZ -0.01979 -0.00796 0.01288 0.02770 -0.00595 164 4XY -0.00597 0.00316 0.01915 -0.03629 -0.00249 165 4XZ 0.03414 0.01125 -0.00337 0.00907 0.02215 166 4YZ -0.00757 -0.00522 -0.00991 0.00529 0.00466 167 19 H 1S -0.09159 -0.00246 -0.02843 0.19106 0.05734 168 2S -0.38996 -0.06158 0.01870 0.13021 -0.04924 169 20 H 1S 0.00000 0.00001 -0.15315 0.34879 0.00002 170 2S -0.00002 0.00000 -0.13931 0.26407 0.00001 171 21 H 1S 0.00001 0.00001 -0.08184 0.13243 0.00001 172 2S 0.00001 -0.00001 -0.02045 0.13903 0.00002 173 22 H 1S 0.09159 0.00249 -0.02841 0.19104 -0.05733 174 2S 0.38996 0.06156 0.01874 0.13023 0.04925 175 23 O 1S -0.00412 0.01111 0.00230 -0.01022 0.00013 176 2S 0.13671 0.00245 -0.05216 0.16433 -0.04037 177 2PX 0.05216 0.06772 0.00610 -0.02326 -0.06406 178 2PY -0.04995 0.06797 -0.05899 -0.08309 -0.02079 179 2PZ 0.04210 -0.01525 -0.02149 0.04739 0.00655 180 3S -0.26197 -0.56036 0.19351 -0.10509 0.34083 181 3PX -0.00494 -0.31334 0.05997 0.09854 0.07356 182 3PY -0.09345 -0.09008 -0.00801 0.01725 0.04830 183 3PZ -0.12325 0.17139 0.02141 -0.10013 -0.07134 184 4XX 0.04699 -0.05686 0.00019 0.06991 0.01104 185 4YY 0.01603 0.01497 -0.01118 0.03573 -0.00740 186 4ZZ 0.04444 0.02514 -0.01450 0.02809 -0.01387 187 4XY -0.00262 -0.03382 -0.01059 0.01668 0.00604 188 4XZ -0.02516 0.03302 -0.00100 -0.01926 -0.02759 189 4YZ -0.00659 0.02021 0.00810 -0.00682 -0.01560 81 82 83 84 85 V V V V V Eigenvalues -- 0.65557 0.68553 0.68664 0.70677 0.73108 1 1 C 1S 0.01542 0.02194 0.00414 -0.01519 -0.01399 2 2S -0.13731 -0.12068 0.00692 -0.00759 -0.03543 3 2PX 0.19240 0.00710 -0.45011 0.27329 0.24899 4 2PY -0.02458 -0.04993 -0.05311 -0.19004 -0.08733 5 2PZ -0.25126 0.05834 -0.22802 -0.34825 -0.10306 6 3S 0.62763 0.92273 0.09085 0.03593 0.22198 7 3PX -0.38748 -0.09976 1.48209 -0.51802 -0.64154 8 3PY 0.00903 0.26178 0.26334 0.68876 0.42287 9 3PZ 0.52265 -0.31054 0.65860 1.05175 0.55939 10 4XX 0.01108 -0.00193 -0.02504 -0.05459 0.02161 11 4YY -0.00542 0.00171 0.00258 0.04273 -0.01368 12 4ZZ 0.00205 0.02545 0.03188 -0.00389 -0.01719 13 4XY 0.01625 -0.01027 0.01645 -0.00511 0.03812 14 4XZ -0.01029 -0.00687 0.01562 -0.01651 -0.04804 15 4YZ 0.00620 0.00468 -0.00101 -0.00117 -0.00734 16 2 C 1S -0.03506 0.01490 -0.00062 0.00169 -0.03178 17 2S 0.16276 0.15504 0.15367 0.06600 0.02556 18 2PX 0.34264 -0.35010 0.15836 -0.19784 -0.39465 19 2PY 0.06022 -0.24157 -0.02302 -0.00464 0.21955 20 2PZ -0.07866 -0.23543 -0.13372 -0.12907 0.06652 21 3S -0.13288 -0.46157 -0.43533 -0.63658 -0.21726 22 3PX -0.46262 0.62512 -0.44035 0.30167 0.94472 23 3PY 0.36897 0.09921 0.01731 0.02139 0.00503 24 3PZ 0.22288 0.39599 0.39264 0.64559 0.24385 25 4XX 0.03117 -0.01368 0.01716 0.00679 0.02541 26 4YY -0.02023 0.05536 0.01910 0.00940 -0.05032 27 4ZZ -0.02502 0.00801 -0.01520 -0.01837 -0.02235 28 4XY -0.00659 0.00798 0.00137 -0.01367 0.00886 29 4XZ -0.00339 0.00692 -0.03226 0.04609 0.02601 30 4YZ -0.00946 -0.00130 -0.01417 -0.05436 0.00532 31 3 C 1S 0.03506 -0.01490 -0.00063 0.00169 0.03178 32 2S -0.16278 -0.15506 0.15365 0.06601 -0.02548 33 2PX -0.34268 0.35006 0.15845 -0.19791 0.39467 34 2PY 0.06020 -0.24158 0.02295 0.00464 0.21956 35 2PZ 0.07868 0.23543 -0.13367 -0.12908 -0.06656 36 3S 0.13291 0.46162 -0.43529 -0.63664 0.21696 37 3PX 0.46265 -0.62500 -0.44050 0.30182 -0.94478 38 3PY 0.36902 0.09921 -0.01731 -0.02144 0.00500 39 3PZ -0.22289 -0.39602 0.39261 0.64564 -0.24361 40 4XX -0.03117 0.01368 0.01717 0.00679 -0.02541 41 4YY 0.02023 -0.05536 0.01908 0.00939 0.05033 42 4ZZ 0.02502 -0.00801 -0.01521 -0.01837 0.02234 43 4XY -0.00659 0.00799 -0.00137 0.01366 0.00885 44 4XZ 0.00340 -0.00691 -0.03226 0.04609 -0.02603 45 4YZ -0.00946 -0.00131 0.01417 0.05436 0.00533 46 4 C 1S -0.01542 -0.02194 0.00414 -0.01519 0.01399 47 2S 0.13733 0.12067 0.00693 -0.00762 0.03545 48 2PX -0.19246 -0.00694 -0.45011 0.27332 -0.24891 49 2PY -0.02461 -0.04992 0.05313 0.19011 -0.08730 50 2PZ 0.25124 -0.05829 -0.22808 -0.34826 0.10293 51 3S -0.62772 -0.92269 0.09077 0.03615 -0.22189 52 3PX 0.38760 0.09928 1.48211 -0.51813 0.64133 53 3PY 0.00910 0.26177 -0.26340 -0.68902 0.42266 54 3PZ -0.52260 0.31042 0.65875 1.05174 -0.55902 55 4XX -0.01108 0.00193 -0.02504 -0.05459 -0.02163 56 4YY 0.00542 -0.00171 0.00258 0.04273 0.01369 57 4ZZ -0.00205 -0.02545 0.03188 -0.00389 0.01720 58 4XY 0.01625 -0.01026 -0.01646 0.00510 0.03811 59 4XZ 0.01028 0.00687 0.01562 -0.01652 0.04805 60 4YZ 0.00620 0.00468 0.00101 0.00118 -0.00734 61 5 C 1S -0.01621 -0.01054 -0.00539 0.01966 -0.00979 62 2S 0.09454 0.06349 0.10327 -0.05280 -0.03156 63 2PX 0.18516 0.16556 0.06261 0.19571 0.19090 64 2PY -0.24734 -0.45326 0.22674 -0.23119 -0.01755 65 2PZ -0.05509 -0.13075 0.05499 0.11879 -0.10530 66 3S -0.47317 -0.38541 -0.97733 0.47643 -0.02745 67 3PX -0.37751 -0.23515 -0.13899 -0.42330 -0.93728 68 3PY 0.37636 1.11039 -0.63493 0.50207 -0.67465 69 3PZ 0.09622 0.20324 -0.30399 -0.29648 0.44506 70 4XX -0.02224 0.02937 -0.02122 0.03899 -0.04299 71 4YY -0.02341 -0.04323 -0.03629 0.01410 0.00205 72 4ZZ 0.03561 0.00294 0.03701 -0.02656 0.02038 73 4XY 0.00428 -0.00109 0.03153 0.03350 0.00676 74 4XZ 0.00262 -0.01252 0.04556 -0.00521 0.04360 75 4YZ -0.00175 0.00163 0.01592 0.04166 -0.00218 76 6 C 1S 0.01621 0.01055 -0.00539 0.01966 0.00979 77 2S -0.09453 -0.06352 0.10324 -0.05281 0.03157 78 2PX -0.18519 -0.16553 0.06260 0.19575 -0.19089 79 2PY -0.24735 -0.45320 -0.22687 0.23121 -0.01750 80 2PZ 0.05509 0.13071 0.05499 0.11878 0.10525 81 3S 0.47315 0.38568 -0.97718 0.47648 0.02753 82 3PX 0.37758 0.23509 -0.13904 -0.42351 0.93719 83 3PY 0.37638 1.11023 0.63529 -0.50198 -0.67472 84 3PZ -0.09624 -0.20307 -0.30392 -0.29642 -0.44504 85 4XX 0.02224 -0.02937 -0.02123 0.03899 0.04299 86 4YY 0.02341 0.04323 -0.03627 0.01411 -0.00204 87 4ZZ -0.03561 -0.00295 0.03701 -0.02656 -0.02038 88 4XY 0.00428 -0.00108 -0.03153 -0.03350 0.00676 89 4XZ -0.00262 0.01252 0.04557 -0.00520 -0.04361 90 4YZ -0.00175 0.00163 -0.01592 -0.04166 -0.00218 91 7 H 1S 0.13229 0.18601 0.02716 0.06280 -0.09979 92 2S 0.00407 0.10785 0.11580 0.15526 0.15562 93 8 H 1S -0.09379 0.11320 -0.06520 -0.00653 -0.16631 94 2S 0.11730 -0.05227 -0.13114 -0.29746 0.05841 95 9 H 1S 0.09379 -0.11318 -0.06526 -0.00654 0.16631 96 2S -0.11729 0.05228 -0.13113 -0.29744 -0.05850 97 10 H 1S -0.13229 -0.18601 0.02712 0.06280 0.09980 98 2S -0.00407 -0.10787 0.11580 0.15532 -0.15551 99 11 H 1S 0.04371 -0.09637 0.09800 -0.03234 0.13669 100 2S -0.07830 -0.08838 0.06387 -0.04322 0.36293 101 12 H 1S 0.06837 0.07680 0.18549 0.24176 -0.15157 102 2S -0.09771 0.16215 0.16659 -0.01036 -0.35961 103 13 H 1S -0.04372 0.09635 0.09804 -0.03234 -0.13664 104 2S 0.07828 0.08838 0.06392 -0.04316 -0.36287 105 14 H 1S -0.06839 -0.07682 0.18545 0.24172 0.15164 106 2S 0.09767 -0.16217 0.16654 -0.01040 0.35959 107 15 C 1S -0.01120 0.00965 0.00363 0.00488 -0.00561 108 2S 0.03304 -0.09352 -0.09787 -0.15331 -0.07397 109 2PX 0.07102 -0.16219 0.08250 -0.03628 0.23265 110 2PY -0.34528 -0.10622 -0.26009 -0.16954 0.21575 111 2PZ -0.18768 -0.09531 -0.02005 -0.12854 0.03172 112 3S -0.26973 0.11455 1.27752 0.47211 1.01225 113 3PX -0.58272 0.65649 -0.15896 -0.03855 -1.32314 114 3PY 1.01508 0.35103 0.80444 0.43431 -0.60712 115 3PZ 0.54070 0.08164 0.39773 0.17082 0.21598 116 4XX 0.04969 -0.01651 0.05726 0.01645 0.03223 117 4YY -0.03019 -0.01363 0.02879 0.00191 0.01719 118 4ZZ -0.00464 0.01494 -0.04353 -0.02409 -0.00475 119 4XY 0.00350 0.00624 0.01419 -0.03177 -0.01043 120 4XZ 0.00036 0.02301 0.03789 -0.01066 0.02629 121 4YZ 0.00108 0.00203 0.01035 -0.04152 0.00239 122 16 O 1S 0.01346 -0.00752 0.00331 0.01095 0.01113 123 2S 0.03143 -0.10009 0.08693 -0.03053 0.01198 124 2PX 0.08974 -0.10455 0.10413 0.07843 0.05572 125 2PY -0.12137 0.04664 -0.02580 -0.12841 -0.00776 126 2PZ 0.11475 -0.12662 0.11406 0.04223 0.07683 127 3S -0.60903 0.49988 -0.44562 -0.26831 -0.52705 128 3PX -0.24360 0.10287 -0.25155 -0.17542 -0.29365 129 3PY 0.05735 -0.10035 -0.04961 0.10235 0.10429 130 3PZ -0.02465 0.06356 0.04362 -0.04902 0.13734 131 4XX -0.03539 -0.03246 -0.02884 -0.02046 -0.03129 132 4YY 0.03304 -0.02920 0.03722 -0.00579 -0.00200 133 4ZZ 0.02019 -0.02309 0.04571 -0.00233 0.04136 134 4XY -0.01457 0.00810 -0.00895 0.01314 0.01901 135 4XZ 0.00814 0.00046 -0.00764 0.01411 0.01109 136 4YZ 0.01225 -0.00299 -0.01711 0.00781 -0.02361 137 17 C 1S 0.00000 0.00000 0.00645 -0.00154 0.00000 138 2S 0.00000 -0.00002 0.14594 -0.12445 0.00006 139 2PX -0.00001 -0.00001 0.05073 -0.03196 0.00000 140 2PY -0.19085 0.17256 0.00001 0.00000 0.06915 141 2PZ 0.00000 -0.00003 0.19147 -0.03053 -0.00001 142 3S -0.00002 0.00006 -0.38892 0.25293 -0.00014 143 3PX 0.00004 0.00002 -0.15394 0.06752 0.00004 144 3PY 0.28166 -0.39105 -0.00003 0.00001 -0.29811 145 3PZ -0.00006 0.00008 -0.21637 -0.08905 0.00001 146 4XX 0.00000 0.00000 0.03774 -0.04246 0.00000 147 4YY 0.00000 0.00000 0.02302 0.00974 0.00001 148 4ZZ 0.00001 0.00000 -0.02351 0.02627 0.00000 149 4XY 0.02520 -0.00276 0.00000 0.00000 0.03210 150 4XZ 0.00000 0.00000 -0.00384 -0.02146 0.00001 151 4YZ -0.01392 0.01309 0.00000 0.00000 0.01692 152 18 C 1S 0.01120 -0.00966 0.00363 0.00487 0.00561 153 2S -0.03304 0.09353 -0.09783 -0.15333 0.07406 154 2PX -0.07107 0.16221 0.08250 -0.03628 -0.23267 155 2PY -0.34527 -0.10629 0.26005 0.16951 0.21580 156 2PZ 0.18764 0.09531 -0.02002 -0.12855 -0.03167 157 3S 0.26978 -0.11486 1.27749 0.47235 -1.01239 158 3PX 0.58285 -0.65656 -0.15898 -0.03858 1.32319 159 3PY 1.01508 0.35121 -0.80433 -0.43418 -0.60719 160 3PZ -0.54060 -0.08174 0.39771 0.17097 -0.21614 161 4XX -0.04969 0.01650 0.05727 0.01646 -0.03224 162 4YY 0.03019 0.01362 0.02880 0.00191 -0.01717 163 4ZZ 0.00465 -0.01494 -0.04353 -0.02409 0.00475 164 4XY 0.00350 0.00625 -0.01419 0.03178 -0.01043 165 4XZ -0.00036 -0.02302 0.03788 -0.01065 -0.02628 166 4YZ 0.00108 0.00204 -0.01034 0.04152 0.00239 167 19 H 1S -0.15995 0.03561 -0.03006 0.14940 -0.07825 168 2S 0.03281 -0.11684 -0.00569 -0.14626 0.07820 169 20 H 1S 0.00004 -0.00002 -0.08574 0.08924 0.00004 170 2S 0.00003 -0.00005 0.21524 -0.00484 -0.00001 171 21 H 1S 0.00001 -0.00001 0.07139 -0.17796 0.00003 172 2S 0.00002 0.00001 -0.12008 0.09181 0.00005 173 22 H 1S 0.16000 -0.03563 -0.03007 0.14939 0.07827 174 2S -0.03279 0.11683 -0.00564 -0.14620 -0.07821 175 23 O 1S -0.01346 0.00752 0.00331 0.01095 -0.01113 176 2S -0.03140 0.10006 0.08696 -0.03052 -0.01193 177 2PX -0.08975 0.10454 0.10416 0.07843 -0.05575 178 2PY -0.12137 0.04664 0.02579 0.12841 -0.00775 179 2PZ -0.11475 0.12660 0.11408 0.04224 -0.07683 180 3S 0.60899 -0.49980 -0.44568 -0.26838 0.52706 181 3PX 0.24362 -0.10284 -0.25156 -0.17546 0.29368 182 3PY 0.05735 -0.10036 0.04961 -0.10237 0.10435 183 3PZ 0.02462 -0.06357 0.04361 -0.04901 -0.13735 184 4XX 0.03540 0.03246 -0.02883 -0.02046 0.03132 185 4YY -0.03303 0.02919 0.03723 -0.00578 0.00201 186 4ZZ -0.02019 0.02308 0.04572 -0.00232 -0.04135 187 4XY -0.01457 0.00810 0.00895 -0.01315 0.01900 188 4XZ -0.00814 -0.00045 -0.00765 0.01411 -0.01110 189 4YZ 0.01224 -0.00299 0.01711 -0.00781 -0.02360 86 87 88 89 90 V V V V V Eigenvalues -- 0.74867 0.79250 0.80392 0.81909 0.82142 1 1 C 1S 0.00749 -0.00281 0.00376 -0.01211 0.00608 2 2S -0.10237 0.04206 0.05671 -0.06000 0.01893 3 2PX -0.18325 -0.49356 0.07710 -0.12949 -0.01068 4 2PY 0.02117 -0.09433 -0.02849 -0.20152 0.13163 5 2PZ 0.26132 -0.08713 0.04661 -0.07284 -0.25273 6 3S -0.23690 -0.07380 0.09706 0.20534 -0.40352 7 3PX 0.69165 2.41297 -0.05479 0.20785 -0.21586 8 3PY -0.42890 0.33930 0.15810 0.56271 -0.48088 9 3PZ -0.58227 0.57711 -0.01465 0.59951 1.12037 10 4XX 0.00030 0.01210 0.01773 0.01805 -0.00358 11 4YY 0.01031 -0.01005 -0.01452 0.00783 0.02027 12 4ZZ -0.03647 0.00563 0.01875 -0.03789 -0.02016 13 4XY -0.02370 0.02117 -0.00279 0.01479 -0.00397 14 4XZ -0.01841 -0.02010 0.02512 0.01757 0.01334 15 4YZ -0.00927 -0.00026 0.00311 0.02429 0.00365 16 2 C 1S 0.00286 -0.01021 0.00841 0.01312 -0.00876 17 2S -0.26393 0.07715 0.04393 -0.15813 0.01992 18 2PX -0.16449 0.20164 -0.15623 0.03007 -0.01445 19 2PY 0.03286 0.07013 0.04134 0.03857 -0.36751 20 2PZ 0.13957 0.04934 -0.09527 -0.05470 0.12383 21 3S 0.70226 -0.37349 -0.05995 -0.22575 0.92025 22 3PX 0.23225 -0.94298 0.20755 -0.09228 0.03562 23 3PY -0.09502 -0.03613 -0.04448 0.09401 1.87559 24 3PZ -0.45064 0.08566 0.18338 0.35162 -0.72969 25 4XX -0.00805 0.01514 -0.01790 -0.00959 -0.01921 26 4YY -0.02952 -0.01266 0.00872 -0.01965 0.07565 27 4ZZ 0.01787 -0.00744 0.01631 0.00882 -0.02928 28 4XY -0.03137 -0.00441 -0.02397 0.00011 0.00195 29 4XZ 0.06035 -0.00133 0.02096 -0.01456 -0.00547 30 4YZ 0.00882 0.00517 -0.01912 -0.07832 -0.01930 31 3 C 1S 0.00286 0.01022 0.00840 0.01313 0.00875 32 2S -0.26392 -0.07712 0.04391 -0.15818 -0.01973 33 2PX -0.16439 -0.20169 -0.15624 0.03011 0.01441 34 2PY -0.03280 0.07012 -0.04135 -0.03902 -0.36745 35 2PZ 0.13954 -0.04937 -0.09523 -0.05482 -0.12378 36 3S 0.70225 0.37339 -0.05984 -0.22674 -0.92002 37 3PX 0.23201 0.94301 0.20747 -0.09243 -0.03554 38 3PY 0.09498 -0.03614 0.04444 -0.09176 1.87562 39 3PZ -0.45065 -0.08560 0.18322 0.35230 0.72937 40 4XX -0.00806 -0.01515 -0.01790 -0.00957 0.01922 41 4YY -0.02950 0.01266 0.00871 -0.01975 -0.07563 42 4ZZ 0.01787 0.00746 0.01631 0.00886 0.02927 43 4XY 0.03137 -0.00441 0.02397 -0.00010 0.00195 44 4XZ 0.06034 0.00133 0.02096 -0.01456 0.00549 45 4YZ -0.00882 0.00519 0.01912 0.07829 -0.01940 46 4 C 1S 0.00749 0.00281 0.00376 -0.01212 -0.00606 47 2S -0.10237 -0.04205 0.05671 -0.06004 -0.01887 48 2PX -0.18331 0.49355 0.07699 -0.12955 0.01083 49 2PY -0.02120 -0.09431 0.02849 0.20164 0.13138 50 2PZ 0.26130 0.08713 0.04661 -0.07251 0.25282 51 3S -0.23682 0.07383 0.09705 0.20578 0.40324 52 3PX 0.69174 -2.41293 -0.05428 0.20843 0.21567 53 3PY 0.42897 0.33922 -0.15815 -0.56317 -0.48012 54 3PZ -0.58229 -0.57706 -0.01462 0.59806 -1.12106 55 4XX 0.00029 -0.01209 0.01773 0.01806 0.00356 56 4YY 0.01032 0.01005 -0.01452 0.00782 -0.02027 57 4ZZ -0.03647 -0.00563 0.01875 -0.03788 0.02020 58 4XY 0.02371 0.02117 0.00279 -0.01480 -0.00395 59 4XZ -0.01839 0.02011 0.02512 0.01755 -0.01337 60 4YZ 0.00927 -0.00026 -0.00311 -0.02427 0.00367 61 5 C 1S -0.01443 0.00045 0.00379 -0.01126 -0.01303 62 2S -0.04981 -0.03765 0.10696 -0.13043 0.10000 63 2PX 0.06086 0.18449 0.07752 0.03887 -0.19057 64 2PY 0.14901 -0.30533 0.02558 -0.00325 0.11615 65 2PZ 0.20977 -0.18115 0.09031 0.07689 -0.33495 66 3S -0.24915 0.35493 -0.27878 0.32788 -0.31350 67 3PX 0.01561 -0.95089 -0.24964 0.11762 0.86979 68 3PY -0.27688 1.32006 -0.11988 0.22885 -0.52451 69 3PZ -0.52250 0.97520 -0.23059 -0.27292 0.79787 70 4XX -0.01365 0.03818 0.00024 -0.03894 0.02434 71 4YY -0.00804 -0.02895 0.00053 0.00693 0.01570 72 4ZZ -0.00599 -0.00327 0.02081 -0.00203 -0.04460 73 4XY 0.01975 -0.01017 0.01133 0.00249 0.00226 74 4XZ 0.02018 -0.01579 0.00977 -0.03937 0.03033 75 4YZ 0.04184 0.00235 0.04446 -0.02444 0.01411 76 6 C 1S -0.01442 -0.00045 0.00378 -0.01125 0.01305 77 2S -0.04980 0.03766 0.10696 -0.13053 -0.09985 78 2PX 0.06080 -0.18447 0.07756 0.03916 0.19056 79 2PY -0.14905 -0.30535 -0.02551 0.00342 0.11612 80 2PZ 0.20977 0.18115 0.09022 0.07729 0.33489 81 3S -0.24909 -0.35495 -0.27871 0.32824 0.31314 82 3PX 0.01586 0.95082 -0.24992 0.11634 -0.86997 83 3PY 0.27686 1.32016 0.11960 -0.22969 -0.52420 84 3PZ -0.52256 -0.97518 -0.23022 -0.27388 -0.79765 85 4XX -0.01364 -0.03818 0.00024 -0.03896 -0.02430 86 4YY -0.00804 0.02895 0.00053 0.00690 -0.01571 87 4ZZ -0.00601 0.00327 0.02080 -0.00198 0.04461 88 4XY -0.01975 -0.01017 -0.01133 -0.00248 0.00227 89 4XZ 0.02017 0.01579 0.00977 -0.03941 -0.03028 90 4YZ -0.04184 0.00235 -0.04447 0.02446 0.01408 91 7 H 1S -0.00327 -0.05458 -0.03030 -0.10039 0.08209 92 2S -0.25936 0.23050 0.16219 0.27855 -0.31555 93 8 H 1S 0.03583 -0.07108 0.11879 0.27122 -0.01822 94 2S 0.08862 0.02385 -0.17476 -0.41338 0.86378 95 9 H 1S 0.03588 0.07116 0.11877 0.27122 0.01791 96 2S 0.08862 -0.02392 -0.17468 -0.41435 -0.86327 97 10 H 1S -0.00324 0.05456 -0.03030 -0.10047 -0.08197 98 2S -0.25938 -0.23044 0.16222 0.27884 0.31521 99 11 H 1S -0.24702 -0.06295 -0.02303 0.00650 -0.29370 100 2S -0.12524 0.26603 0.02219 -0.37175 0.77543 101 12 H 1S 0.00104 -0.06325 0.15742 -0.26783 -0.13150 102 2S 0.08239 0.16978 0.16028 0.12135 0.59703 103 13 H 1S -0.24707 0.06295 -0.02305 0.00682 0.29369 104 2S -0.12530 -0.26607 0.02234 -0.37267 -0.77504 105 14 H 1S 0.00108 0.06325 0.15738 -0.26768 0.13181 106 2S 0.08250 -0.16974 0.16034 0.12059 -0.59713 107 15 C 1S -0.01814 -0.00266 -0.01850 -0.00379 -0.03481 108 2S -0.38423 -0.06167 0.03081 0.02744 0.22815 109 2PX 0.11718 0.20396 0.22039 -0.18212 0.05235 110 2PY 0.13955 0.27107 0.09078 -0.06654 0.21910 111 2PZ -0.22640 0.13728 -0.06767 0.00074 -0.35873 112 3S 0.84411 0.04194 -0.03185 0.21748 -0.27790 113 3PX -0.34661 -1.04636 -0.48632 0.26032 -0.43272 114 3PY -0.06774 -1.78119 -0.02224 0.34797 -1.00424 115 3PZ 0.58158 -0.96713 0.10348 -0.22026 1.10680 116 4XX 0.02501 -0.03485 -0.00058 0.00702 0.01185 117 4YY -0.07114 0.02222 0.01274 0.03924 0.02867 118 4ZZ -0.00877 -0.00028 -0.03384 -0.03792 -0.03873 119 4XY -0.01177 -0.02177 0.02688 -0.04670 -0.00455 120 4XZ -0.01227 -0.03091 0.02238 0.01020 -0.00821 121 4YZ -0.00675 -0.00637 0.01658 0.09525 0.02169 122 16 O 1S 0.01499 0.00066 -0.00090 0.00852 0.00314 123 2S -0.15564 -0.08202 0.18155 -0.03097 -0.02394 124 2PX 0.14024 -0.01267 -0.22313 -0.01143 0.00311 125 2PY -0.09052 -0.03704 -0.01148 -0.20912 0.01575 126 2PZ 0.05616 -0.04533 0.07498 -0.00265 0.04965 127 3S -0.33560 0.10111 -0.43312 -0.00246 -0.09515 128 3PX -0.26444 0.06102 -0.00023 -0.08579 -0.09183 129 3PY 0.27027 0.15608 0.00839 0.18053 0.08016 130 3PZ -0.03064 0.10574 -0.09943 -0.06710 -0.08292 131 4XX -0.09156 -0.00380 0.00766 0.02729 -0.01021 132 4YY -0.04270 -0.04151 0.08218 -0.04840 -0.02097 133 4ZZ -0.01352 -0.02705 0.06432 -0.00458 0.01044 134 4XY -0.01979 0.03109 -0.00904 0.04370 0.01512 135 4XZ 0.02793 0.03232 0.00939 -0.03344 -0.01693 136 4YZ 0.01375 -0.00164 -0.00790 -0.00919 -0.00123 137 17 C 1S -0.01284 0.00001 0.06753 -0.00098 0.00000 138 2S -0.44450 -0.00002 -0.17896 0.20162 -0.00014 139 2PX -0.04085 -0.00003 -0.07371 -0.34140 0.00022 140 2PY 0.00001 0.05321 -0.00001 0.00002 0.06302 141 2PZ 0.05213 -0.00006 -0.33158 -0.35409 0.00022 142 3S 0.94797 0.00000 0.09297 -0.25365 0.00020 143 3PX -0.21064 0.00013 0.49002 1.10357 -0.00068 144 3PY -0.00003 -0.07069 0.00003 -0.00005 -0.13000 145 3PZ -0.04972 0.00009 0.78589 0.61742 -0.00039 146 4XX 0.01462 0.00001 0.12516 -0.06832 0.00005 147 4YY -0.02155 0.00000 -0.03732 0.09606 -0.00006 148 4ZZ -0.04630 0.00000 -0.02228 0.02339 -0.00002 149 4XY 0.00001 -0.00567 0.00000 0.00000 0.00797 150 4XZ -0.04917 0.00001 0.02636 0.01962 -0.00001 151 4YZ 0.00000 -0.01062 0.00000 0.00000 0.00094 152 18 C 1S -0.01814 0.00266 -0.01850 -0.00375 0.03481 153 2S -0.38421 0.06168 0.03082 0.02717 -0.22820 154 2PX 0.11710 -0.20395 0.22044 -0.18216 -0.05212 155 2PY -0.13949 0.27108 -0.09084 0.06676 0.21900 156 2PZ -0.22644 -0.13727 -0.06767 0.00115 0.35871 157 3S 0.84388 -0.04190 -0.03185 0.21782 0.27770 158 3PX -0.34616 1.04636 -0.48654 0.26066 0.43238 159 3PY 0.06758 -1.78128 0.02261 -0.34891 -1.00379 160 3PZ 0.58167 0.96703 0.10340 -0.22162 -1.10652 161 4XX 0.02500 0.03485 -0.00058 0.00700 -0.01185 162 4YY -0.07115 -0.02221 0.01274 0.03922 -0.02872 163 4ZZ -0.00876 0.00027 -0.03385 -0.03789 0.03877 164 4XY 0.01176 -0.02178 -0.02687 0.04670 -0.00460 165 4XZ -0.01228 0.03091 0.02237 0.01021 0.00820 166 4YZ 0.00675 -0.00639 -0.01658 -0.09522 0.02180 167 19 H 1S -0.11186 0.07463 -0.21472 -0.38472 -0.32706 168 2S 0.07960 -0.16070 0.20553 0.16328 1.14035 169 20 H 1S -0.23577 0.00005 0.24942 0.12754 -0.00008 170 2S 0.04206 -0.00007 -0.53063 -0.57233 0.00036 171 21 H 1S -0.15989 0.00007 0.75893 -0.22744 0.00016 172 2S -0.38949 0.00005 -0.17313 1.08551 -0.00070 173 22 H 1S -0.11184 -0.07471 -0.21472 -0.38434 0.32750 174 2S 0.07964 0.16074 0.20558 0.16199 -1.14050 175 23 O 1S 0.01499 -0.00066 -0.00090 0.00852 -0.00315 176 2S -0.15563 0.08205 0.18153 -0.03096 0.02398 177 2PX 0.14022 0.01263 -0.22313 -0.01143 -0.00310 178 2PY 0.09051 -0.03701 0.01148 0.20915 0.01552 179 2PZ 0.05611 0.04533 0.07497 -0.00270 -0.04964 180 3S -0.33546 -0.10120 -0.43311 -0.00234 0.09510 181 3PX -0.26436 -0.06104 -0.00023 -0.08570 0.09193 182 3PY -0.27023 0.15606 -0.00843 -0.18047 0.08033 183 3PZ -0.03066 -0.10575 -0.09942 -0.06700 0.08298 184 4XX -0.09155 0.00381 0.00765 0.02730 0.01017 185 4YY -0.04269 0.04152 0.08218 -0.04839 0.02103 186 4ZZ -0.01353 0.02706 0.06431 -0.00459 -0.01043 187 4XY 0.01980 0.03109 0.00903 -0.04369 0.01518 188 4XZ 0.02793 -0.03232 0.00940 -0.03341 0.01697 189 4YZ -0.01376 -0.00164 0.00791 0.00919 -0.00124 91 92 93 94 95 V V V V V Eigenvalues -- 0.84062 0.84230 0.85033 0.85248 0.85973 1 1 C 1S 0.01052 -0.02195 0.02611 -0.00490 0.01544 2 2S 0.03577 0.10530 -0.27652 0.03540 0.01179 3 2PX 0.00536 0.03736 -0.06602 -0.04329 0.02811 4 2PY 0.18581 -0.42817 0.32646 -0.00568 0.37086 5 2PZ -0.03733 -0.24504 -0.11477 0.11922 -0.18091 6 3S -0.13519 0.99235 0.57579 0.12750 0.11875 7 3PX 0.06670 -0.49573 0.32913 0.07810 -0.00393 8 3PY -0.67981 1.86111 -0.62366 0.23484 -1.11595 9 3PZ 0.25516 2.12815 0.29857 -0.62727 0.68041 10 4XX 0.01715 -0.01869 -0.04239 -0.01813 0.05070 11 4YY -0.02023 -0.03702 0.08141 -0.01217 -0.02503 12 4ZZ 0.00776 0.08373 -0.05168 0.03218 -0.01076 13 4XY -0.00430 -0.00518 0.00321 -0.01226 -0.02363 14 4XZ 0.00555 0.00484 -0.01326 0.00955 -0.02163 15 4YZ 0.01920 0.04528 0.02577 -0.03055 0.03873 16 2 C 1S -0.02160 0.02115 0.02563 0.00445 0.01322 17 2S 0.29864 0.13222 -0.24568 -0.14825 0.21619 18 2PX 0.03154 0.06258 0.01486 -0.02693 0.12351 19 2PY -0.24428 0.00320 0.02675 0.12758 -0.09976 20 2PZ 0.18760 -0.55356 -0.40372 -0.05352 -0.08132 21 3S -0.82146 -1.79380 0.11400 0.67546 -0.81992 22 3PX 0.01054 -0.31203 -0.21082 -0.02024 -0.13043 23 3PY 0.75435 0.21497 -0.40314 -0.49419 0.66138 24 3PZ -0.66192 3.28626 1.14859 0.11232 0.00662 25 4XX 0.01417 -0.00372 -0.01920 0.00793 -0.00688 26 4YY 0.00493 0.00531 -0.01837 0.00258 -0.00468 27 4ZZ 0.00578 -0.01764 0.00408 -0.02409 0.06006 28 4XY -0.00868 0.00068 0.00170 -0.00951 0.01633 29 4XZ 0.01691 -0.00823 -0.00778 -0.00895 0.01536 30 4YZ 0.05926 0.00124 -0.04079 0.03438 -0.05221 31 3 C 1S -0.02160 -0.02116 -0.02563 0.00445 0.01322 32 2S 0.29862 -0.13222 0.24572 -0.14832 0.21611 33 2PX 0.03154 -0.06259 -0.01482 -0.02694 0.12353 34 2PY 0.24426 0.00315 0.02674 -0.12766 0.09972 35 2PZ 0.18766 0.55356 0.40368 -0.05352 -0.08144 36 3S -0.82122 1.79388 -0.11415 0.67562 -0.81986 37 3PX 0.01054 0.31205 0.21079 -0.02022 -0.13050 38 3PY -0.75429 0.21527 -0.40319 0.49460 -0.66121 39 3PZ -0.66232 -3.28620 -1.14858 0.11205 0.00690 40 4XX 0.01417 0.00372 0.01920 0.00793 -0.00688 41 4YY 0.00493 -0.00530 0.01837 0.00257 -0.00470 42 4ZZ 0.00577 0.01763 -0.00407 -0.02408 0.06007 43 4XY 0.00868 0.00068 0.00169 0.00951 -0.01633 44 4XZ 0.01692 0.00824 0.00778 -0.00894 0.01535 45 4YZ -0.05926 0.00124 -0.04077 -0.03437 0.05222 46 4 C 1S 0.01052 0.02195 -0.02611 -0.00489 0.01546 47 2S 0.03574 -0.10531 0.27654 0.03532 0.01163 48 2PX 0.00534 -0.03735 0.06601 -0.04331 0.02810 49 2PY -0.18589 -0.42816 0.32635 0.00555 -0.37104 50 2PZ -0.03732 0.24502 0.11476 0.11927 -0.18097 51 3S -0.13527 -0.99238 -0.57574 0.12754 0.11903 52 3PX 0.06683 0.49575 -0.32911 0.07825 -0.00368 53 3PY 0.68010 1.86119 -0.62339 -0.23448 1.11636 54 3PZ 0.25500 -2.12806 -0.29850 -0.62773 0.68062 55 4XX 0.01715 0.01868 0.04241 -0.01814 0.05068 56 4YY -0.02022 0.03702 -0.08143 -0.01215 -0.02498 57 4ZZ 0.00775 -0.08373 0.05168 0.03215 -0.01080 58 4XY 0.00430 -0.00518 0.00323 0.01226 0.02363 59 4XZ 0.00555 -0.00485 0.01325 0.00954 -0.02163 60 4YZ -0.01920 0.04530 0.02575 0.03055 -0.03874 61 5 C 1S 0.00356 0.00847 0.00049 0.00485 -0.01096 62 2S 0.00721 -0.04783 0.02023 0.03465 0.45789 63 2PX 0.16589 -0.19979 0.24147 -0.13945 0.06019 64 2PY 0.00509 0.11769 0.05507 0.02147 0.12878 65 2PZ 0.42394 0.00796 0.32005 -0.28689 -0.17628 66 3S 0.03438 0.36782 -0.02970 -0.34928 -0.72080 67 3PX -0.47988 0.86861 -0.69803 0.28815 -0.52218 68 3PY -0.11350 -0.96304 -0.08291 -0.16105 -0.38001 69 3PZ -0.69342 0.03345 -0.99407 0.48716 0.32453 70 4XX -0.03613 -0.00736 -0.00456 0.03156 -0.00420 71 4YY -0.00694 0.01052 0.00661 -0.01519 0.06339 72 4ZZ 0.05233 0.01000 0.00183 -0.01410 0.00794 73 4XY -0.04194 0.01577 -0.02557 0.03450 -0.07926 74 4XZ -0.02278 -0.02384 -0.00142 0.05376 -0.00689 75 4YZ -0.04115 -0.01463 0.00072 0.04364 0.08563 76 6 C 1S 0.00356 -0.00847 -0.00050 0.00485 -0.01096 77 2S 0.00722 0.04781 -0.02008 0.03465 0.45791 78 2PX 0.16592 0.19978 -0.24148 -0.13936 0.06024 79 2PY -0.00512 0.11771 0.05505 -0.02143 -0.12879 80 2PZ 0.42390 -0.00794 -0.32014 -0.28680 -0.17630 81 3S 0.03432 -0.36779 0.02943 -0.34927 -0.72088 82 3PX -0.47997 -0.86853 0.69794 0.28777 -0.52237 83 3PY 0.11340 -0.96309 -0.08286 0.16086 0.37994 84 3PZ -0.69328 -0.03355 0.99423 0.48690 0.32465 85 4XX -0.03613 0.00736 0.00456 0.03156 -0.00420 86 4YY -0.00695 -0.01051 -0.00659 -0.01518 0.06340 87 4ZZ 0.05234 -0.01001 -0.00183 -0.01410 0.00793 88 4XY 0.04195 0.01576 -0.02554 -0.03449 0.07927 89 4XZ -0.02277 0.02384 0.00142 0.05375 -0.00687 90 4YZ 0.04114 -0.01462 0.00068 -0.04364 -0.08563 91 7 H 1S 0.02203 -0.21702 0.31314 -0.00355 0.09956 92 2S -0.33294 1.08509 -0.89768 0.16597 -0.63947 93 8 H 1S -0.14826 0.18614 0.26600 -0.09712 0.24829 94 2S 0.95681 -1.28768 -0.96103 -0.21493 0.13262 95 9 H 1S -0.14827 -0.18615 -0.26591 -0.09710 0.24837 96 2S 0.95694 1.28762 0.96102 -0.21498 0.13230 97 10 H 1S 0.02208 0.21703 -0.31313 -0.00345 0.09973 98 2S -0.33315 -1.08508 0.89756 0.16565 -0.64002 99 11 H 1S 0.24812 0.01645 0.03622 -0.13770 -0.24160 100 2S -0.61998 -0.03018 -0.51865 0.54213 0.71618 101 12 H 1S -0.17560 0.01934 0.05257 0.33064 -0.09120 102 2S 0.71558 0.18131 -0.75459 -0.54997 0.45383 103 13 H 1S 0.24811 -0.01642 -0.03633 -0.13766 -0.24160 104 2S -0.61992 0.03011 0.51897 0.54196 0.71624 105 14 H 1S -0.17561 -0.01935 -0.05255 0.33067 -0.09121 106 2S 0.71561 -0.18134 0.75464 -0.55023 0.45373 107 15 C 1S 0.00892 -0.00432 0.00027 0.00446 -0.00246 108 2S -0.25636 -0.08636 0.09060 0.05805 0.20647 109 2PX 0.09163 0.11587 0.04009 0.14095 0.12302 110 2PY -0.08875 0.06725 0.23332 0.03774 0.05504 111 2PZ 0.20010 -0.05481 -0.00778 0.08258 -0.27964 112 3S 0.77003 0.74548 -0.15226 -0.22230 -0.15923 113 3PX -0.10247 -0.66584 -0.51230 -0.35256 0.13899 114 3PY 0.22472 -0.86474 -0.71290 -0.07156 -0.29270 115 3PZ -0.30213 0.50250 -0.26994 -0.17747 0.65482 116 4XX -0.00828 -0.01554 0.02184 0.01070 -0.00664 117 4YY -0.02767 0.00502 0.01891 -0.00983 0.00922 118 4ZZ 0.02750 0.02938 -0.02482 0.01248 0.04027 119 4XY 0.02249 -0.02274 0.01016 0.00997 0.01373 120 4XZ -0.01025 0.01114 -0.00538 0.00474 -0.00476 121 4YZ -0.02464 -0.01631 0.02364 -0.02422 0.05407 122 16 O 1S -0.00248 0.00161 0.00133 -0.00136 -0.00185 123 2S 0.01453 0.02953 -0.03616 0.03616 -0.00067 124 2PX 0.02666 0.00984 0.03178 0.09911 0.05526 125 2PY 0.04484 0.04696 0.00914 0.10153 -0.05220 126 2PZ 0.04899 -0.04307 0.08943 0.07651 -0.01643 127 3S -0.06762 -0.29594 0.02971 -0.03791 0.00019 128 3PX -0.13021 -0.10873 -0.02777 -0.22366 -0.00544 129 3PY -0.09319 0.03122 0.06286 -0.10029 0.08933 130 3PZ -0.05186 0.07088 -0.01706 -0.13201 -0.05090 131 4XX -0.00583 -0.00372 -0.00969 0.01711 0.01287 132 4YY 0.03538 -0.00301 -0.02657 0.02203 -0.00109 133 4ZZ -0.02502 0.02616 0.00350 -0.00692 -0.02547 134 4XY 0.00948 0.01103 0.00119 0.02460 0.01585 135 4XZ 0.02486 0.01734 -0.00899 -0.00112 0.02501 136 4YZ 0.02224 -0.01179 -0.00340 0.02321 0.01610 137 17 C 1S 0.00689 0.00000 0.00000 -0.00713 0.00601 138 2S -0.10645 -0.00002 0.00001 0.21556 -0.17069 139 2PX -0.27421 0.00008 -0.00006 -0.58985 0.03179 140 2PY 0.00000 0.02522 0.02301 -0.00001 0.00000 141 2PZ -0.34555 0.00009 -0.00006 -0.44335 -0.05433 142 3S 0.10687 0.00005 -0.00003 -0.56610 0.43317 143 3PX 0.51056 -0.00017 0.00009 1.21095 -0.35027 144 3PY -0.00001 -0.09492 -0.05254 0.00002 -0.00001 145 3PZ 0.81907 -0.00021 0.00010 1.17581 -0.06502 146 4XX -0.04773 0.00001 -0.00002 -0.08864 -0.04339 147 4YY -0.04185 0.00000 0.00000 -0.00227 -0.02728 148 4ZZ 0.07385 -0.00002 0.00002 0.09252 0.06528 149 4XY 0.00000 0.00630 0.00480 0.00000 0.00000 150 4XZ -0.01883 0.00000 0.00000 -0.01792 -0.00420 151 4YZ 0.00000 0.01909 0.00392 0.00000 0.00000 152 18 C 1S 0.00892 0.00432 -0.00027 0.00446 -0.00246 153 2S -0.25635 0.08637 -0.09052 0.05808 0.20647 154 2PX 0.09162 -0.11591 -0.04003 0.14093 0.12301 155 2PY 0.08876 0.06723 0.23330 -0.03777 -0.05510 156 2PZ 0.20013 0.05477 0.00773 0.08255 -0.27959 157 3S 0.76987 -0.74554 0.15218 -0.22241 -0.15933 158 3PX -0.10237 0.66591 0.51229 -0.35247 0.13885 159 3PY -0.22481 -0.86468 -0.71281 0.07154 0.29292 160 3PZ -0.30228 -0.50242 0.27003 -0.17748 0.65448 161 4XX -0.00829 0.01554 -0.02184 0.01071 -0.00664 162 4YY -0.02768 -0.00503 -0.01891 -0.00983 0.00923 163 4ZZ 0.02750 -0.02939 0.02484 0.01247 0.04027 164 4XY -0.02250 -0.02274 0.01016 -0.00998 -0.01374 165 4XZ -0.01025 -0.01115 0.00538 0.00474 -0.00476 166 4YZ 0.02464 -0.01630 0.02362 0.02421 -0.05408 167 19 H 1S 0.14280 0.05046 -0.19083 0.06103 -0.03703 168 2S -0.53651 0.15501 0.24213 -0.15608 0.53733 169 20 H 1S 0.32452 -0.00008 0.00008 0.28602 0.26880 170 2S -0.89903 0.00022 -0.00015 -1.08438 -0.32146 171 21 H 1S -0.19153 0.00005 -0.00009 -0.47734 -0.18871 172 2S 0.61838 -0.00021 0.00017 1.50794 -0.15688 173 22 H 1S 0.14282 -0.05046 0.19083 0.06098 -0.03704 174 2S -0.53658 -0.15491 -0.24202 -0.15599 0.53724 175 23 O 1S -0.00248 -0.00161 -0.00133 -0.00136 -0.00185 176 2S 0.01454 -0.02954 0.03617 0.03614 -0.00067 177 2PX 0.02665 -0.00984 -0.03174 0.09911 0.05527 178 2PY -0.04484 0.04697 0.00915 -0.10152 0.05219 179 2PZ 0.04899 0.04306 -0.08943 0.07652 -0.01640 180 3S -0.06758 0.29594 -0.02972 -0.03785 0.00021 181 3PX -0.13017 0.10877 0.02772 -0.22365 -0.00542 182 3PY 0.09320 0.03119 0.06284 0.10027 -0.08933 183 3PZ -0.05186 -0.07085 0.01703 -0.13202 -0.05091 184 4XX -0.00582 0.00371 0.00971 0.01711 0.01288 185 4YY 0.03538 0.00300 0.02657 0.02203 -0.00110 186 4ZZ -0.02502 -0.02615 -0.00351 -0.00693 -0.02547 187 4XY -0.00948 0.01104 0.00118 -0.02460 -0.01585 188 4XZ 0.02486 -0.01735 0.00899 -0.00112 0.02501 189 4YZ -0.02224 -0.01178 -0.00341 -0.02322 -0.01610 96 97 98 99 100 V V V V V Eigenvalues -- 0.86771 0.88533 0.89105 0.90073 0.91519 1 1 C 1S 0.02066 -0.00367 -0.00131 0.00443 0.00570 2 2S -0.26317 -0.01510 0.14099 -0.20125 -0.12249 3 2PX 0.10046 -0.06903 0.06860 -0.02085 0.01694 4 2PY 0.27743 -0.07625 -0.02155 0.12869 0.17460 5 2PZ -0.04871 -0.06776 -0.16281 -0.12162 -0.24123 6 3S 0.58279 -0.16495 -0.78903 0.16335 0.46191 7 3PX 0.13756 -0.00189 0.05769 0.06644 -0.13106 8 3PY -0.76387 -0.02876 -0.57486 -0.59231 -0.32316 9 3PZ 0.62972 0.59148 0.34151 0.46803 1.89120 10 4XX -0.02694 0.03882 0.05374 -0.01305 -0.08095 11 4YY 0.04190 -0.01958 -0.06442 0.02377 0.02844 12 4ZZ -0.02598 -0.03003 0.01088 -0.04475 0.05264 13 4XY 0.02625 -0.00283 0.01799 0.01458 0.00602 14 4XZ -0.00937 0.00721 -0.01213 0.01720 -0.00643 15 4YZ 0.01469 0.03744 0.00668 -0.00233 -0.05347 16 2 C 1S 0.00603 0.00230 0.01716 -0.01528 -0.00152 17 2S -0.04307 -0.11604 -0.18820 0.24094 0.46978 18 2PX 0.07749 -0.02507 0.00258 -0.04290 0.00300 19 2PY 0.04135 -0.06907 -0.60594 -0.26990 -0.22665 20 2PZ -0.20279 0.00074 0.07513 0.42557 0.13002 21 3S 0.04565 -0.33303 1.89013 -1.11887 -1.25625 22 3PX 0.00661 -0.10570 0.08175 0.04991 -0.11113 23 3PY 0.15819 0.43873 2.27365 0.83154 1.41398 24 3PZ 0.78245 -0.00906 -0.56252 -0.86057 0.56763 25 4XX -0.00981 0.00066 -0.02148 0.06811 0.04004 26 4YY -0.01179 -0.03036 0.11668 -0.00649 0.05028 27 4ZZ 0.00950 0.01463 -0.05039 -0.02171 -0.01547 28 4XY 0.00542 0.02271 0.00071 -0.00665 -0.00189 29 4XZ 0.01791 -0.06146 0.01035 -0.01298 -0.00263 30 4YZ -0.02162 -0.04862 0.00650 0.03483 0.01360 31 3 C 1S -0.00603 0.00230 -0.01716 -0.01528 0.00152 32 2S 0.04315 -0.11606 0.18816 0.24091 -0.46976 33 2PX -0.07747 -0.02506 -0.00257 -0.04290 -0.00299 34 2PY 0.04140 0.06923 -0.60590 0.26989 -0.22665 35 2PZ 0.20285 0.00080 -0.07513 0.42557 -0.13008 36 3S -0.04596 -0.33255 -1.89023 -1.11875 1.25621 37 3PX -0.00663 -0.10571 -0.08183 0.04995 0.11105 38 3PY 0.15795 -0.43936 2.27347 -0.83156 1.41399 39 3PZ -0.78262 -0.00942 0.56259 -0.86058 -0.56749 40 4XX 0.00982 0.00066 0.02148 0.06811 -0.04005 41 4YY 0.01179 -0.03034 -0.11669 -0.00648 -0.05028 42 4ZZ -0.00949 0.01462 0.05039 -0.02171 0.01548 43 4XY 0.00542 -0.02270 0.00071 0.00666 -0.00189 44 4XZ -0.01791 -0.06146 -0.01036 -0.01298 0.00263 45 4YZ -0.02162 0.04861 0.00650 -0.03482 0.01360 46 4 C 1S -0.02066 -0.00367 0.00131 0.00443 -0.00570 47 2S 0.26314 -0.01507 -0.14100 -0.20128 0.12249 48 2PX -0.10046 -0.06902 -0.06860 -0.02081 -0.01698 49 2PY 0.27728 0.07622 -0.02153 -0.12871 0.17455 50 2PZ 0.04868 -0.06781 0.16279 -0.12163 0.24124 51 3S -0.58276 -0.16524 0.78894 0.16341 -0.46189 52 3PX -0.13749 -0.00178 -0.05774 0.06639 0.13121 53 3PY -0.76338 0.02902 -0.57484 0.59238 -0.32297 54 3PZ -0.62958 0.59156 -0.34139 0.46810 -1.89116 55 4XX 0.02695 0.03884 -0.05373 -0.01304 0.08096 56 4YY -0.04190 -0.01959 0.06442 0.02376 -0.02843 57 4ZZ 0.02597 -0.03004 -0.01090 -0.04475 -0.05264 58 4XY 0.02626 0.00283 0.01799 -0.01459 0.00602 59 4XZ 0.00937 0.00721 0.01213 0.01720 0.00643 60 4YZ 0.01468 -0.03744 0.00667 0.00234 -0.05347 61 5 C 1S 0.00962 -0.01759 0.00064 0.00201 -0.00371 62 2S -0.06713 -0.19230 -0.14072 -0.35253 0.15243 63 2PX -0.18465 0.02625 0.02605 -0.27091 0.13610 64 2PY 0.04910 0.07591 -0.08191 -0.12794 0.16555 65 2PZ -0.48734 -0.23169 0.23607 -0.17326 0.13554 66 3S -0.06823 0.44955 -0.05231 0.93808 -0.48776 67 3PX 0.53975 -0.07091 -0.08828 0.35882 0.18899 68 3PY -0.12044 0.06396 0.36818 0.28696 -0.82615 69 3PZ 1.46863 0.27895 -0.67098 0.08328 0.00550 70 4XX 0.00240 -0.01616 -0.00037 -0.00074 -0.06401 71 4YY 0.00022 -0.00309 -0.01603 -0.03411 0.02202 72 4ZZ -0.00582 -0.02260 -0.01668 -0.01652 0.05896 73 4XY -0.00581 -0.00759 0.01828 0.07122 -0.03210 74 4XZ 0.04578 0.00218 0.05091 -0.00803 -0.05043 75 4YZ 0.02092 0.07967 -0.01466 0.04098 -0.01894 76 6 C 1S -0.00962 -0.01759 -0.00064 0.00201 0.00371 77 2S 0.06719 -0.19232 0.14062 -0.35255 -0.15243 78 2PX 0.18466 0.02628 -0.02605 -0.27094 -0.13612 79 2PY 0.04904 -0.07587 -0.08189 0.12796 0.16555 80 2PZ 0.48732 -0.23162 -0.23612 -0.17330 -0.13552 81 3S 0.06818 0.44947 0.05258 0.93808 0.48773 82 3PX -0.53990 -0.07102 0.08828 0.35885 -0.18895 83 3PY -0.12024 -0.06413 0.36804 -0.28696 -0.82612 84 3PZ -1.46862 0.27874 0.67106 0.08340 -0.00558 85 4XX -0.00240 -0.01616 0.00036 -0.00074 0.06401 86 4YY -0.00022 -0.00309 0.01602 -0.03410 -0.02202 87 4ZZ 0.00583 -0.02261 0.01668 -0.01653 -0.05896 88 4XY -0.00579 0.00759 0.01828 -0.07122 -0.03210 89 4XZ -0.04578 0.00220 -0.05091 -0.00803 0.05042 90 4YZ 0.02090 -0.07966 -0.01468 -0.04099 -0.01894 91 7 H 1S 0.22034 -0.18782 -0.13962 0.11739 0.14034 92 2S -0.81456 0.13282 0.14707 -0.57822 -0.51105 93 8 H 1S 0.09182 0.22108 -0.02634 -0.23156 -0.28200 94 2S -0.42425 -0.03562 0.82258 1.20372 0.74906 95 9 H 1S -0.09181 0.22105 0.02638 -0.23155 0.28204 96 2S 0.42449 -0.03529 -0.82254 1.20370 -0.74912 97 10 H 1S -0.22028 -0.18784 0.13956 0.11740 -0.14034 98 2S 0.81425 0.13275 -0.14703 -0.57829 0.51102 99 11 H 1S -0.07218 -0.36029 0.01792 -0.11556 0.17356 100 2S 0.92896 0.39490 -0.45019 -0.10267 -0.03120 101 12 H 1S -0.25419 -0.06415 -0.16015 0.25704 0.31712 102 2S 0.88433 -0.22095 0.02431 -0.71554 -0.62814 103 13 H 1S 0.07214 -0.36029 -0.01802 -0.11559 -0.17355 104 2S -0.92888 0.39477 0.45024 -0.10254 0.03119 105 14 H 1S 0.25419 -0.06417 0.16013 0.25698 -0.31711 106 2S -0.88425 -0.22101 -0.02440 -0.71541 0.62813 107 15 C 1S 0.01910 0.00169 0.00295 -0.01018 0.00763 108 2S -0.19614 -0.55424 -0.14195 -0.00566 -0.08391 109 2PX 0.02464 0.03360 0.02007 -0.00137 0.06581 110 2PY -0.10866 -0.19984 -0.04937 -0.04840 0.05303 111 2PZ 0.34250 0.40828 0.40017 -0.05771 0.03763 112 3S 0.08290 1.43467 0.01294 0.26376 -0.05526 113 3PX -0.24427 0.09347 -0.51995 0.23143 -0.89911 114 3PY 0.36368 0.50471 0.45414 0.10664 -0.55412 115 3PZ -1.20297 -0.81502 -1.28177 -0.00381 0.04176 116 4XX -0.03692 -0.07157 0.00987 -0.03053 -0.05941 117 4YY -0.01678 -0.04251 -0.01458 0.02953 0.00097 118 4ZZ 0.03107 0.03624 -0.02083 -0.01338 0.05252 119 4XY 0.00929 0.02795 -0.01249 -0.03470 0.00850 120 4XZ 0.01111 0.00292 -0.00856 0.03129 -0.00774 121 4YZ -0.01409 -0.01616 -0.02720 0.05643 -0.01026 122 16 O 1S -0.00530 -0.00808 0.00287 0.00098 -0.00317 123 2S 0.09320 -0.02233 -0.03940 0.03293 0.14554 124 2PX 0.03254 -0.07926 0.08035 -0.05341 -0.08334 125 2PY 0.04410 -0.01531 -0.03014 -0.14682 0.16039 126 2PZ -0.00887 -0.03700 0.16258 0.04549 -0.19910 127 3S -0.10244 0.06110 0.00453 -0.02325 -0.41851 128 3PX 0.08264 0.13419 -0.09571 0.11500 0.05916 129 3PY -0.07134 -0.08348 0.01110 0.12234 -0.14995 130 3PZ 0.09769 0.11722 0.02641 -0.06449 0.27459 131 4XX 0.02025 -0.03320 -0.01495 0.01976 0.03531 132 4YY 0.02790 0.02555 -0.00913 -0.00871 0.02373 133 4ZZ 0.01915 -0.03192 -0.01215 0.01263 0.06237 134 4XY -0.01847 -0.00004 -0.01024 0.03084 -0.00460 135 4XZ 0.00577 0.03589 -0.00473 -0.00660 0.01585 136 4YZ -0.00565 0.01472 -0.01212 -0.01917 -0.00546 137 17 C 1S 0.00000 0.00601 0.00000 0.01815 0.00000 138 2S -0.00001 -0.16076 0.00000 0.05231 -0.00006 139 2PX 0.00002 0.13161 0.00005 0.12270 0.00000 140 2PY -0.04229 0.00000 -0.00803 0.00000 -0.02888 141 2PZ 0.00000 -0.02415 0.00003 -0.02144 0.00000 142 3S 0.00003 0.36166 0.00001 0.05522 0.00013 143 3PX -0.00006 -0.25656 -0.00009 -0.15567 0.00000 144 3PY 0.12404 -0.00001 -0.04752 0.00000 -0.01382 145 3PZ -0.00003 0.09362 -0.00007 -0.14312 0.00000 146 4XX 0.00000 0.00648 0.00000 -0.00259 0.00000 147 4YY 0.00000 -0.03861 0.00000 0.04660 0.00000 148 4ZZ 0.00001 0.02158 0.00000 0.01043 -0.00001 149 4XY -0.00356 0.00000 0.00006 0.00000 -0.00576 150 4XZ 0.00000 -0.02828 0.00000 0.00861 0.00000 151 4YZ 0.01475 0.00000 -0.00993 0.00000 0.05818 152 18 C 1S -0.01910 0.00169 -0.00295 -0.01017 -0.00763 153 2S 0.19614 -0.55427 0.14179 -0.00570 0.08386 154 2PX -0.02462 0.03362 -0.02009 -0.00137 -0.06582 155 2PY -0.10864 0.19983 -0.04929 0.04841 0.05304 156 2PZ -0.34255 0.40842 -0.40005 -0.05766 -0.03760 157 3S -0.08280 1.43459 -0.01255 0.26386 0.05543 158 3PX 0.24436 0.09325 0.52003 0.23136 0.89917 159 3PY 0.36366 -0.50478 0.45396 -0.10670 -0.55413 160 3PZ 1.20310 -0.81551 1.28152 -0.00396 -0.04181 161 4XX 0.03692 -0.07157 -0.00989 -0.03053 0.05941 162 4YY 0.01678 -0.04252 0.01457 0.02953 -0.00098 163 4ZZ -0.03106 0.03624 0.02083 -0.01338 -0.05252 164 4XY 0.00929 -0.02795 -0.01250 0.03470 0.00849 165 4XZ -0.01111 0.00292 0.00857 0.03129 0.00773 166 4YZ -0.01410 0.01616 -0.02719 -0.05642 -0.01026 167 19 H 1S 0.30180 0.29753 0.03603 -0.24008 0.24037 168 2S -1.06741 -1.19164 -0.90707 0.16111 -0.14540 169 20 H 1S 0.00003 0.07833 -0.00001 0.09421 -0.00001 170 2S -0.00001 -0.20310 0.00007 0.06603 -0.00002 171 21 H 1S 0.00000 0.14023 0.00004 0.09140 0.00000 172 2S -0.00005 -0.29372 -0.00009 -0.15757 -0.00004 173 22 H 1S -0.30182 0.29755 -0.03595 -0.24004 -0.24033 174 2S 1.06749 -1.19194 0.90672 0.16095 0.14532 175 23 O 1S 0.00529 -0.00808 -0.00287 0.00098 0.00317 176 2S -0.09319 -0.02233 0.03941 0.03293 -0.14557 177 2PX -0.03254 -0.07925 -0.08039 -0.05339 0.08337 178 2PY 0.04412 0.01531 -0.03013 0.14682 0.16041 179 2PZ 0.00888 -0.03696 -0.16260 0.04551 0.19908 180 3S 0.10241 0.06110 -0.00455 -0.02328 0.41851 181 3PX -0.08263 0.13418 0.09577 0.11497 -0.05919 182 3PY -0.07136 0.08348 0.01113 -0.12234 -0.14998 183 3PZ -0.09770 0.11723 -0.02636 -0.06449 -0.27458 184 4XX -0.02025 -0.03319 0.01495 0.01976 -0.03532 185 4YY -0.02789 0.02554 0.00914 -0.00871 -0.02374 186 4ZZ -0.01916 -0.03193 0.01215 0.01263 -0.06238 187 4XY -0.01848 0.00004 -0.01024 -0.03084 -0.00459 188 4XZ -0.00577 0.03589 0.00474 -0.00660 -0.01585 189 4YZ -0.00565 -0.01471 -0.01212 0.01917 -0.00546 101 102 103 104 105 V V V V V Eigenvalues -- 0.93323 0.94716 0.95287 0.97202 0.98266 1 1 C 1S 0.00173 0.00307 0.00006 -0.00017 -0.01742 2 2S 0.10495 0.37178 -0.18206 0.20179 -0.60571 3 2PX -0.09852 -0.01107 -0.04918 0.04172 0.00122 4 2PY 0.18135 -0.48159 0.10673 -0.15840 0.09516 5 2PZ -0.02631 -0.00338 0.00343 -0.08133 0.02169 6 3S -0.00857 -0.91843 1.01797 -0.87104 1.29255 7 3PX 0.22478 -0.00723 0.07431 0.08973 0.05256 8 3PY -0.35561 0.73821 -0.10263 -0.23247 0.09483 9 3PZ 0.11367 -0.11879 0.27577 0.49116 -0.23186 10 4XX -0.00575 0.01459 -0.00028 0.06241 -0.09539 11 4YY -0.02710 -0.01659 -0.00395 -0.05474 0.04145 12 4ZZ 0.04323 0.07057 0.00599 0.01026 -0.04383 13 4XY 0.00732 -0.01203 -0.00582 0.01572 0.00289 14 4XZ 0.01101 -0.02010 -0.02753 0.01733 -0.01475 15 4YZ 0.01181 -0.01869 -0.01845 0.03994 -0.03751 16 2 C 1S 0.00684 -0.00073 -0.00344 0.00516 -0.00535 17 2S 0.06988 0.25707 0.05925 -0.16459 -0.37138 18 2PX -0.00988 0.07629 0.03213 0.09912 0.21813 19 2PY 0.05076 -0.14366 -0.03660 -0.07905 0.16849 20 2PZ -0.22584 0.16074 -0.00137 0.00382 -0.11481 21 3S 0.01417 -0.47968 -0.17502 -0.11458 0.80366 22 3PX -0.04754 -0.12913 -0.19297 -0.10534 -0.35693 23 3PY 0.00788 0.08524 0.30007 0.40463 -0.57462 24 3PZ 0.28990 -0.17139 0.42572 -0.06581 0.51206 25 4XX -0.03341 0.02353 0.00529 0.00275 -0.00110 26 4YY 0.00802 0.02733 0.00632 -0.03354 -0.00724 27 4ZZ 0.02913 -0.00807 -0.01376 0.03207 -0.04331 28 4XY -0.01328 0.00923 -0.00013 0.00511 0.03037 29 4XZ -0.01573 -0.00277 0.00239 0.00290 -0.02109 30 4YZ -0.00143 0.06520 0.00961 -0.03269 -0.00532 31 3 C 1S 0.00684 -0.00073 0.00344 0.00516 -0.00535 32 2S 0.06997 0.25706 -0.05932 -0.16457 -0.37133 33 2PX -0.00987 0.07629 -0.03214 0.09913 0.21815 34 2PY -0.05076 0.14363 -0.03663 0.07905 -0.16850 35 2PZ -0.22583 0.16076 0.00134 0.00384 -0.11480 36 3S 0.01390 -0.47963 0.17515 -0.11460 0.80351 37 3PX -0.04760 -0.12910 0.19298 -0.10535 -0.35696 38 3PY -0.00794 -0.08511 0.30014 -0.40457 0.57468 39 3PZ 0.28990 -0.17160 -0.42567 -0.06595 0.51192 40 4XX -0.03341 0.02353 -0.00529 0.00275 -0.00109 41 4YY 0.00802 0.02734 -0.00633 -0.03354 -0.00725 42 4ZZ 0.02914 -0.00807 0.01376 0.03208 -0.04330 43 4XY 0.01328 -0.00923 -0.00013 -0.00511 -0.03037 44 4XZ -0.01573 -0.00276 -0.00239 0.00290 -0.02109 45 4YZ 0.00143 -0.06520 0.00962 0.03268 0.00532 46 4 C 1S 0.00173 0.00307 -0.00006 -0.00017 -0.01742 47 2S 0.10496 0.37184 0.18198 0.20180 -0.60569 48 2PX -0.09853 -0.01108 0.04919 0.04172 0.00125 49 2PY -0.18135 0.48163 0.10666 0.15842 -0.09516 50 2PZ -0.02635 -0.00334 -0.00342 -0.08131 0.02168 51 3S -0.00869 -0.91877 -1.01780 -0.87117 1.29240 52 3PX 0.22490 -0.00719 -0.07429 0.08982 0.05244 53 3PY 0.35564 -0.73820 -0.10253 0.23246 -0.09478 54 3PZ 0.11390 -0.11897 -0.27577 0.49111 -0.23191 55 4XX -0.00576 0.01460 0.00027 0.06241 -0.09538 56 4YY -0.02709 -0.01660 0.00395 -0.05474 0.04145 57 4ZZ 0.04324 0.07057 -0.00601 0.01025 -0.04383 58 4XY -0.00732 0.01204 -0.00583 -0.01571 -0.00290 59 4XZ 0.01101 -0.02010 0.02754 0.01732 -0.01475 60 4YZ -0.01181 0.01868 -0.01845 -0.03995 0.03752 61 5 C 1S 0.00727 -0.00040 0.02668 0.00343 -0.01100 62 2S -0.29815 0.22709 -0.71661 -0.43357 -0.15747 63 2PX -0.28174 0.11128 -0.30000 -0.13929 0.06488 64 2PY -0.11411 0.15216 -0.25177 -0.03580 -0.01186 65 2PZ -0.00513 -0.18811 0.13319 0.07777 -0.03696 66 3S 0.64345 -0.59040 1.68565 1.02140 0.03730 67 3PX 0.39381 -0.09600 0.54466 0.04206 0.20094 68 3PY 0.05687 -0.15334 0.55199 0.06976 0.04065 69 3PZ 0.14000 0.36427 -0.10573 -0.15159 0.11217 70 4XX -0.00882 0.02901 -0.06429 -0.03173 0.00522 71 4YY -0.06286 0.03033 -0.04999 -0.07537 -0.00152 72 4ZZ 0.02451 -0.01801 0.04513 0.05190 -0.05273 73 4XY -0.00141 -0.02283 0.01577 -0.00661 0.01544 74 4XZ 0.03668 0.00442 0.02336 0.00220 0.00573 75 4YZ -0.02573 -0.02706 -0.01455 0.03112 -0.06933 76 6 C 1S 0.00727 -0.00040 -0.02668 0.00343 -0.01100 77 2S -0.29807 0.22723 0.71658 -0.43362 -0.15751 78 2PX -0.28171 0.11134 0.29999 -0.13930 0.06486 79 2PY 0.11408 -0.15220 -0.25173 0.03581 0.01186 80 2PZ -0.00513 -0.18814 -0.13318 0.07779 -0.03696 81 3S 0.64327 -0.59074 -1.68557 1.02150 0.03737 82 3PX 0.39382 -0.09609 -0.54463 0.04208 0.20107 83 3PY -0.05682 0.15338 0.55195 -0.06986 -0.04059 84 3PZ 0.14008 0.36427 0.10570 -0.15160 0.11208 85 4XX -0.00883 0.02902 0.06428 -0.03173 0.00522 86 4YY -0.06286 0.03034 0.04999 -0.07536 -0.00154 87 4ZZ 0.02452 -0.01802 -0.04513 0.05190 -0.05273 88 4XY 0.00141 0.02283 0.01576 0.00661 -0.01544 89 4XZ 0.03666 0.00442 -0.02337 0.00220 0.00573 90 4YZ 0.02573 0.02706 -0.01455 -0.03113 0.06933 91 7 H 1S 0.00058 -0.30933 0.07446 -0.38131 0.17117 92 2S -0.13261 0.96275 -0.29048 0.41412 -0.53525 93 8 H 1S 0.13319 -0.25045 -0.11086 0.17290 -0.14881 94 2S -0.25907 0.49800 0.02872 -0.02254 -0.56670 95 9 H 1S 0.13319 -0.25040 0.11090 0.17292 -0.14878 96 2S -0.25900 0.49801 -0.02882 -0.02251 -0.56664 97 10 H 1S 0.00058 -0.30936 -0.07440 -0.38131 0.17118 98 2S -0.13263 0.96284 0.29033 0.41414 -0.53526 99 11 H 1S 0.27800 -0.09458 0.53604 0.19854 -0.00689 100 2S -0.30971 0.46624 -1.09318 -0.51156 -0.02004 101 12 H 1S 0.20450 -0.11609 -0.38278 0.15954 -0.16652 102 2S -0.57631 0.17832 0.97031 -0.32741 -0.06055 103 13 H 1S 0.27799 -0.09469 -0.53602 0.19858 -0.00690 104 2S -0.30962 0.46643 1.09309 -0.51166 -0.02008 105 14 H 1S 0.20459 -0.11600 0.38280 0.15952 -0.16655 106 2S -0.57643 0.17812 -0.97033 -0.32734 -0.06047 107 15 C 1S 0.00310 0.00761 -0.00167 -0.00833 -0.00673 108 2S 0.01439 0.12192 0.12922 -0.11645 -0.10143 109 2PX -0.08441 -0.09308 -0.02294 0.05513 -0.06856 110 2PY 0.02327 0.11886 0.05717 0.07907 -0.03595 111 2PZ 0.09191 -0.08549 -0.19777 -0.27881 -0.06189 112 3S 0.17740 -0.33061 -0.33556 0.17095 -0.22143 113 3PX 0.29355 0.04743 0.17971 0.35077 -0.01555 114 3PY -0.14678 -0.15430 -0.23245 -0.06847 -0.00415 115 3PZ 0.01638 0.13386 0.73645 0.54085 0.02281 116 4XX 0.04381 0.04227 0.00726 -0.04684 -0.01143 117 4YY -0.03445 -0.01067 0.01016 0.00996 0.01043 118 4ZZ 0.01537 0.01066 -0.00246 0.00659 -0.04295 119 4XY 0.04978 -0.02736 0.00703 0.08903 -0.03606 120 4XZ -0.05575 -0.00362 0.00190 -0.01743 0.01409 121 4YZ 0.02871 -0.01975 0.01295 0.05078 -0.04980 122 16 O 1S 0.00211 0.00218 0.00012 -0.01225 -0.00250 123 2S -0.19529 -0.04932 0.04960 0.03505 -0.01335 124 2PX 0.14414 0.10286 -0.03623 -0.09114 -0.06509 125 2PY -0.18789 -0.08829 0.04855 0.27025 0.03547 126 2PZ -0.17342 0.04860 -0.06774 0.07862 0.23425 127 3S 0.11725 -0.01554 -0.07102 0.15303 0.07399 128 3PX -0.13219 -0.07349 0.02750 0.23763 0.18314 129 3PY 0.37464 0.19879 -0.05066 -0.42330 -0.08685 130 3PZ 0.08580 -0.10303 -0.01363 -0.08861 -0.28491 131 4XX -0.05083 -0.01072 0.02102 0.01229 -0.00408 132 4YY -0.06630 -0.02975 0.00911 0.05049 0.01707 133 4ZZ -0.08183 -0.02144 0.01982 -0.02841 -0.01953 134 4XY -0.05802 -0.02849 0.00091 0.00605 0.01751 135 4XZ 0.01790 -0.00915 -0.00485 0.04386 0.01312 136 4YZ 0.03075 0.01068 0.00614 0.03526 0.02921 137 17 C 1S -0.02039 -0.00096 0.00000 -0.00866 0.01014 138 2S -0.87908 -0.59337 0.00008 -0.19959 -0.54329 139 2PX 0.12332 0.18803 -0.00003 0.05216 0.32766 140 2PY 0.00000 0.00000 -0.01185 0.00001 0.00000 141 2PZ -0.24306 -0.19749 0.00003 0.17103 -0.17112 142 3S 2.18386 1.57244 -0.00024 0.25515 1.60921 143 3PX 0.07434 -0.23460 0.00001 -0.85875 -0.77664 144 3PY -0.00001 0.00000 0.03767 -0.00003 0.00000 145 3PZ 0.24803 0.23080 -0.00003 -0.21394 0.45515 146 4XX -0.00954 -0.02069 0.00000 -0.03805 -0.06000 147 4YY -0.06806 -0.03918 0.00000 -0.09718 -0.07032 148 4ZZ -0.02815 0.00953 0.00000 0.07617 0.09341 149 4XY 0.00000 0.00000 -0.00705 0.00000 0.00000 150 4XZ 0.03587 0.03181 -0.00001 -0.05740 -0.02091 151 4YZ 0.00000 0.00000 0.01248 0.00000 0.00000 152 18 C 1S 0.00310 0.00761 0.00167 -0.00833 -0.00673 153 2S 0.01440 0.12193 -0.12925 -0.11642 -0.10145 154 2PX -0.08440 -0.09307 0.02298 0.05511 -0.06857 155 2PY -0.02328 -0.11885 0.05718 -0.07907 0.03596 156 2PZ 0.09193 -0.08547 0.19776 -0.27881 -0.06189 157 3S 0.17726 -0.33069 0.33559 0.17077 -0.22135 158 3PX 0.29340 0.04742 -0.17975 0.35085 -0.01551 159 3PY 0.14687 0.15421 -0.23247 0.06845 0.00413 160 3PZ 0.01622 0.13370 -0.73644 0.54069 0.02282 161 4XX 0.04380 0.04227 -0.00727 -0.04684 -0.01143 162 4YY -0.03445 -0.01068 -0.01016 0.00997 0.01043 163 4ZZ 0.01538 0.01066 0.00245 0.00658 -0.04295 164 4XY -0.04977 0.02736 0.00702 -0.08903 0.03606 165 4XZ -0.05576 -0.00362 -0.00190 -0.01743 0.01410 166 4YZ -0.02871 0.01975 0.01295 -0.05078 0.04980 167 19 H 1S 0.07222 -0.00196 -0.07247 -0.14394 -0.05067 168 2S 0.00496 0.16805 0.68072 0.48292 0.05329 169 20 H 1S 0.15810 0.28410 -0.00003 0.11859 0.48749 170 2S -0.85872 -0.77728 0.00011 -0.06059 -1.19393 171 21 H 1S 0.15808 0.12314 -0.00003 -0.28537 0.10224 172 2S -0.63787 -0.59766 0.00009 -0.36442 -0.76886 173 22 H 1S 0.07223 -0.00198 0.07245 -0.14398 -0.05067 174 2S 0.00490 0.16796 -0.68071 0.48292 0.05329 175 23 O 1S 0.00210 0.00218 -0.00012 -0.01225 -0.00250 176 2S -0.19528 -0.04933 -0.04958 0.03506 -0.01336 177 2PX 0.14412 0.10286 0.03619 -0.09116 -0.06509 178 2PY 0.18787 0.08829 0.04849 -0.27027 -0.03546 179 2PZ -0.17344 0.04862 0.06776 0.07863 0.23424 180 3S 0.11723 -0.01550 0.07104 0.15306 0.07401 181 3PX -0.13214 -0.07348 -0.02746 0.23768 0.18313 182 3PY -0.37462 -0.19879 -0.05055 0.42334 0.08684 183 3PZ 0.08583 -0.10304 0.01362 -0.08863 -0.28490 184 4XX -0.05083 -0.01072 -0.02102 0.01230 -0.00409 185 4YY -0.06630 -0.02975 -0.00909 0.05049 0.01707 186 4ZZ -0.08183 -0.02144 -0.01981 -0.02841 -0.01953 187 4XY 0.05802 0.02849 0.00090 -0.00605 -0.01751 188 4XZ 0.01790 -0.00915 0.00486 0.04386 0.01312 189 4YZ -0.03075 -0.01068 0.00614 -0.03526 -0.02922 106 107 108 109 110 V V V V V Eigenvalues -- 1.01669 1.06267 1.10862 1.11563 1.14425 1 1 C 1S 0.00861 0.01864 0.00984 -0.00959 -0.00340 2 2S 0.14669 0.20523 0.05126 -0.22239 0.01171 3 2PX -0.01993 0.13464 -0.09701 -0.01897 -0.00691 4 2PY -0.04688 -0.10758 -0.10401 -0.05817 -0.02719 5 2PZ 0.04665 -0.11248 -0.06584 -0.06284 0.08963 6 3S -1.45781 -1.55561 -0.14540 0.75063 -0.06500 7 3PX 1.05359 -0.55922 0.24180 -0.02896 0.09572 8 3PY -0.77666 0.35676 0.48487 0.70965 -0.00052 9 3PZ -0.31674 -0.09221 0.05985 0.53634 -0.86297 10 4XX 0.02690 0.00837 -0.00824 -0.06322 0.07390 11 4YY -0.02826 0.08320 0.06191 0.02670 0.00637 12 4ZZ -0.01780 -0.05346 -0.01201 0.00764 -0.08363 13 4XY -0.02485 0.04630 -0.03345 0.14343 -0.02907 14 4XZ -0.07138 0.02196 0.00801 0.09742 0.02600 15 4YZ 0.03832 0.04724 0.00352 -0.00945 0.03302 16 2 C 1S 0.00877 0.01769 0.01190 0.00141 -0.03070 17 2S 0.00756 0.66014 0.66034 0.14181 -0.62588 18 2PX 0.02596 0.09341 -0.10962 -0.09643 0.03733 19 2PY 0.01601 0.16308 0.11651 -0.01762 0.01083 20 2PZ 0.00932 0.15630 0.11609 0.08123 0.09381 21 3S 0.61790 -2.80414 -2.56443 -0.76847 1.46165 22 3PX 0.00503 -0.00417 0.21627 0.03855 -0.04028 23 3PY 0.08234 -1.36492 -0.84462 0.12890 -0.26696 24 3PZ -0.87960 -1.38791 -0.96141 0.21535 -0.47100 25 4XX -0.02066 0.02131 -0.00491 -0.00051 0.06044 26 4YY 0.00169 -0.02324 -0.01369 0.01495 -0.08240 27 4ZZ 0.04940 0.08542 0.08069 -0.02374 -0.04256 28 4XY -0.00401 0.02071 -0.00906 -0.02204 0.02511 29 4XZ 0.04158 -0.03393 0.00216 -0.09446 0.00061 30 4YZ -0.01690 -0.06152 -0.04619 -0.01282 -0.00698 31 3 C 1S -0.00877 -0.01769 -0.01190 0.00141 -0.03070 32 2S -0.00759 -0.66015 -0.66035 0.14173 -0.62597 33 2PX -0.02594 -0.09338 0.10963 -0.09644 0.03734 34 2PY 0.01602 0.16308 0.11653 0.01764 -0.01083 35 2PZ -0.00933 -0.15632 -0.11609 0.08121 0.09381 36 3S -0.61778 2.80418 2.56443 -0.76827 1.46217 37 3PX -0.00505 0.00419 -0.21625 0.03852 -0.04032 38 3PY 0.08230 -1.36497 -0.84473 -0.12900 0.26673 39 3PZ 0.87958 1.38789 0.96133 0.21568 -0.47109 40 4XX 0.02066 -0.02132 0.00491 -0.00051 0.06044 41 4YY -0.00170 0.02325 0.01369 0.01495 -0.08240 42 4ZZ -0.04939 -0.08543 -0.08069 -0.02375 -0.04257 43 4XY -0.00400 0.02070 -0.00907 0.02205 -0.02511 44 4XZ -0.04158 0.03394 -0.00215 -0.09445 0.00060 45 4YZ -0.01691 -0.06151 -0.04619 0.01280 0.00698 46 4 C 1S -0.00861 -0.01864 -0.00984 -0.00959 -0.00341 47 2S -0.14662 -0.20529 -0.05119 -0.22241 0.01166 48 2PX 0.01993 -0.13464 0.09703 -0.01899 -0.00692 49 2PY -0.04685 -0.10759 -0.10403 0.05818 0.02717 50 2PZ -0.04664 0.11247 0.06583 -0.06281 0.08963 51 3S 1.45764 1.55570 0.14513 0.75086 -0.06489 52 3PX -1.05352 0.55919 -0.24185 -0.02881 0.09569 53 3PY -0.77665 0.35683 0.48497 -0.70977 0.00081 54 3PZ 0.31658 0.09222 -0.05974 0.53634 -0.86305 55 4XX -0.02689 -0.00838 0.00826 -0.06323 0.07391 56 4YY 0.02824 -0.08321 -0.06192 0.02668 0.00636 57 4ZZ 0.01782 0.05346 0.01201 0.00766 -0.08364 58 4XY -0.02485 0.04632 -0.03345 -0.14343 0.02907 59 4XZ 0.07137 -0.02198 -0.00802 0.09740 0.02602 60 4YZ 0.03831 0.04723 0.00351 0.00947 -0.03301 61 5 C 1S -0.00186 -0.00628 -0.00354 -0.00398 0.00589 62 2S 0.08448 -0.27840 -0.19067 0.19837 0.05006 63 2PX 0.03381 -0.03212 -0.03975 0.06133 0.10554 64 2PY -0.07254 0.03489 -0.01422 -0.01182 0.02021 65 2PZ -0.09459 0.16050 0.00409 -0.05618 0.20671 66 3S -0.45364 0.79812 0.81874 -0.27693 -0.41838 67 3PX -0.20247 0.33033 0.21066 0.09141 -0.23074 68 3PY 0.88775 -0.78936 -0.20972 0.22233 -0.20237 69 3PZ 0.51149 -0.91584 0.23794 -0.13571 -0.53111 70 4XX -0.01906 0.02249 -0.00955 0.02764 -0.05987 71 4YY -0.00885 -0.00541 -0.00730 0.02373 0.00040 72 4ZZ 0.02383 -0.05349 0.00496 -0.02682 0.06108 73 4XY 0.02178 -0.00514 -0.00890 0.15300 0.01597 74 4XZ -0.02293 0.06818 -0.03108 -0.11199 -0.01668 75 4YZ -0.01386 0.00933 -0.00746 -0.02139 0.09862 76 6 C 1S 0.00186 0.00627 0.00354 -0.00398 0.00590 77 2S -0.08449 0.27830 0.19067 0.19839 0.05018 78 2PX -0.03382 0.03212 0.03973 0.06131 0.10559 79 2PY -0.07256 0.03490 -0.01421 0.01183 -0.02023 80 2PZ 0.09460 -0.16051 -0.00410 -0.05621 0.20671 81 3S 0.45362 -0.79797 -0.81862 -0.27691 -0.41885 82 3PX 0.20245 -0.33029 -0.21067 0.09142 -0.23097 83 3PY 0.88786 -0.78943 -0.20974 -0.22240 0.20224 84 3PZ -0.51142 0.91584 -0.23791 -0.13554 -0.53113 85 4XX 0.01906 -0.02249 0.00956 0.02763 -0.05986 86 4YY 0.00885 0.00540 0.00730 0.02373 0.00042 87 4ZZ -0.02382 0.05349 -0.00496 -0.02680 0.06107 88 4XY 0.02178 -0.00512 -0.00889 -0.15299 -0.01598 89 4XZ 0.02294 -0.06816 0.03108 -0.11202 -0.01666 90 4YZ -0.01387 0.00933 -0.00746 0.02140 -0.09862 91 7 H 1S -0.12852 0.16810 0.13956 0.15962 -0.04895 92 2S 0.01934 0.10955 0.08310 0.04790 0.06381 93 8 H 1S 0.20775 0.31655 0.26196 -0.05548 -0.05653 94 2S 0.16706 0.45994 0.47613 0.12440 -0.10251 95 9 H 1S -0.20774 -0.31655 -0.26194 -0.05556 -0.05651 96 2S -0.16707 -0.45999 -0.47612 0.12430 -0.10248 97 10 H 1S 0.12847 -0.16813 -0.13956 0.15962 -0.04901 98 2S -0.01926 -0.10959 -0.08310 0.04793 0.06375 99 11 H 1S 0.06547 -0.12409 0.07750 -0.15407 -0.00959 100 2S 0.06991 -0.33291 -0.09923 0.05481 -0.22972 101 12 H 1S 0.08540 -0.16453 0.07647 -0.11712 0.14523 102 2S 0.04233 0.12894 0.16918 0.12326 0.34087 103 13 H 1S -0.06543 0.12411 -0.07749 -0.15404 -0.00959 104 2S -0.06993 0.33291 0.09924 0.05485 -0.22965 105 14 H 1S -0.08537 0.16453 -0.07647 -0.11709 0.14517 106 2S -0.04234 -0.12900 -0.16922 0.12330 0.34076 107 15 C 1S 0.02602 -0.02052 -0.00320 0.01390 0.02314 108 2S 0.50330 -0.33452 -0.15807 0.11579 0.33780 109 2PX 0.12109 0.02799 -0.03902 0.01506 0.09091 110 2PY -0.05881 0.03651 -0.00327 -0.14855 -0.06559 111 2PZ 0.14681 0.11407 -0.00846 0.00800 0.08659 112 3S -2.88198 1.33348 0.53770 -0.06250 -0.36619 113 3PX -0.27294 -0.41518 0.16864 0.09645 -0.85875 114 3PY 0.96003 -0.63119 -0.25759 0.61486 0.05331 115 3PZ -1.68079 -0.43923 0.26048 -0.40559 -0.11194 116 4XX 0.02512 -0.00108 -0.02792 0.05458 0.01806 117 4YY 0.01352 -0.00920 -0.00784 0.09182 0.02874 118 4ZZ -0.06373 -0.03606 0.02744 -0.10566 0.05090 119 4XY -0.00386 0.00249 0.00042 0.13281 -0.10728 120 4XZ 0.07390 0.04316 -0.04818 -0.06978 0.05027 121 4YZ 0.00390 -0.00890 0.01325 0.00928 0.06419 122 16 O 1S -0.00136 -0.00146 -0.00703 -0.00714 0.01809 123 2S 0.38310 -0.12805 -0.03392 -0.08338 0.38482 124 2PX -0.24651 -0.21865 0.29494 0.00937 0.15392 125 2PY 0.28781 -0.10127 0.21931 0.27160 0.00843 126 2PZ 0.07988 -0.15394 0.30467 -0.21597 -0.27020 127 3S -0.45889 0.08918 0.15302 0.07807 -0.97080 128 3PX 0.71309 0.26748 -0.47960 -0.00673 -0.27467 129 3PY -0.51560 0.22651 -0.34631 -0.49492 0.01641 130 3PZ -0.07796 0.31169 -0.39296 0.30431 0.58889 131 4XX 0.11470 -0.11878 0.07386 -0.02368 0.17878 132 4YY 0.07556 -0.02637 -0.06440 -0.03708 0.01480 133 4ZZ 0.17440 0.02386 -0.05979 0.00195 0.13759 134 4XY 0.00617 0.00025 0.01704 -0.03403 0.07797 135 4XZ -0.06737 -0.01175 0.06395 0.01615 -0.05199 136 4YZ 0.01254 -0.00972 -0.00850 0.07151 0.01899 137 17 C 1S 0.00000 0.00000 0.00000 -0.05269 -0.00102 138 2S -0.00002 0.00001 -0.00002 -0.79579 -0.06854 139 2PX 0.00002 0.00001 0.00002 -0.18233 0.31067 140 2PY -0.20253 0.05835 -0.00158 -0.00001 0.00001 141 2PZ 0.00000 0.00000 -0.00001 0.00516 -0.04089 142 3S 0.00006 0.00002 0.00010 1.17950 0.23107 143 3PX -0.00005 -0.00003 -0.00001 0.28053 -0.63541 144 3PY 0.77384 -0.11057 -0.20528 0.00004 -0.00006 145 3PZ -0.00002 0.00001 0.00004 0.20470 -0.24449 146 4XX 0.00000 0.00000 0.00001 -0.05599 -0.15229 147 4YY 0.00000 0.00000 0.00000 -0.10637 0.05174 148 4ZZ 0.00001 0.00000 -0.00001 -0.03717 0.04193 149 4XY -0.00326 0.11333 -0.13470 0.00001 0.00000 150 4XZ 0.00000 -0.00001 0.00000 0.07159 0.16032 151 4YZ 0.06731 0.05757 -0.07016 0.00001 0.00000 152 18 C 1S -0.02602 0.02052 0.00320 0.01390 0.02314 153 2S -0.50330 0.33447 0.15803 0.11585 0.33783 154 2PX -0.12109 -0.02800 0.03901 0.01504 0.09092 155 2PY -0.05882 0.03649 -0.00326 0.14853 0.06561 156 2PZ -0.14682 -0.11409 0.00847 0.00801 0.08658 157 3S 2.88199 -1.33349 -0.53755 -0.06261 -0.36644 158 3PX 0.27295 0.41519 -0.16854 0.09653 -0.85874 159 3PY 0.96002 -0.63110 -0.25760 -0.61477 -0.05362 160 3PZ 1.68089 0.43926 -0.26046 -0.40567 -0.11183 161 4XX -0.02513 0.00107 0.02792 0.05459 0.01806 162 4YY -0.01352 0.00919 0.00784 0.09183 0.02874 163 4ZZ 0.06375 0.03608 -0.02744 -0.10566 0.05090 164 4XY -0.00386 0.00250 0.00043 -0.13281 0.10728 165 4XZ -0.07389 -0.04316 0.04817 -0.06980 0.05027 166 4YZ 0.00389 -0.00889 0.01325 -0.00928 -0.06418 167 19 H 1S -0.28405 -0.07304 0.07898 -0.17764 0.06205 168 2S -0.22181 -0.28563 -0.02783 -0.05105 -0.02253 169 20 H 1S 0.00002 0.00001 -0.00001 -0.11121 0.28669 170 2S -0.00003 -0.00002 -0.00005 -0.42961 -0.25589 171 21 H 1S 0.00000 0.00000 0.00000 -0.08086 0.08207 172 2S -0.00004 -0.00002 -0.00004 -0.06940 -0.48276 173 22 H 1S 0.28407 0.07307 -0.07898 -0.17764 0.06206 174 2S 0.22184 0.28563 0.02780 -0.05101 -0.02255 175 23 O 1S 0.00136 0.00146 0.00703 -0.00714 0.01809 176 2S -0.38309 0.12805 0.03392 -0.08340 0.38486 177 2PX 0.24651 0.21865 -0.29492 0.00941 0.15389 178 2PY 0.28782 -0.10124 0.21931 -0.27156 -0.00844 179 2PZ -0.07990 0.15398 -0.30460 -0.21601 -0.27018 180 3S 0.45884 -0.08919 -0.15303 0.07819 -0.97092 181 3PX -0.71309 -0.26748 0.47958 -0.00677 -0.27463 182 3PY -0.51562 0.22645 -0.34631 0.49486 -0.01637 183 3PZ 0.07799 -0.31176 0.39284 0.30436 0.58885 184 4XX -0.11469 0.11878 -0.07386 -0.02367 0.17879 185 4YY -0.07555 0.02637 0.06440 -0.03708 0.01481 186 4ZZ -0.17440 -0.02387 0.05979 0.00193 0.13761 187 4XY 0.00617 0.00025 0.01704 0.03404 -0.07798 188 4XZ 0.06738 0.01175 -0.06395 0.01615 -0.05199 189 4YZ 0.01253 -0.00972 -0.00849 -0.07151 -0.01898 111 112 113 114 115 V V V V V Eigenvalues -- 1.17304 1.19074 1.21368 1.26268 1.28329 1 1 C 1S -0.00495 -0.04184 0.01978 0.02011 -0.01516 2 2S -0.04271 -0.71505 0.47976 0.20997 -0.16928 3 2PX -0.05132 -0.09219 0.01635 0.03518 -0.00669 4 2PY 0.03204 -0.08974 -0.18927 0.04288 0.35978 5 2PZ 0.05840 0.04629 0.11277 -0.03172 0.06982 6 3S 0.67525 2.36371 -1.19331 -0.86373 2.37000 7 3PX -1.13935 0.17259 0.25798 -1.08816 0.16096 8 3PY 0.00437 0.27036 1.64301 -0.24934 -0.97286 9 3PZ -0.64165 -0.30302 -0.65481 0.37480 -0.05355 10 4XX -0.00136 -0.07866 -0.06995 -0.01133 0.01116 11 4YY -0.01782 -0.01294 0.15826 -0.00779 -0.07749 12 4ZZ 0.02191 0.00881 -0.00856 0.04415 0.08277 13 4XY 0.10668 -0.04664 -0.01552 0.01140 -0.04291 14 4XZ 0.12943 0.00730 -0.03368 0.00923 -0.02309 15 4YZ 0.00827 0.00099 -0.05944 -0.02536 0.03989 16 2 C 1S -0.01016 0.02126 -0.01304 0.00497 0.02447 17 2S -0.16412 0.39327 -0.32202 0.08574 0.59219 18 2PX 0.02612 -0.03538 0.02098 -0.03745 0.02451 19 2PY 0.00653 0.01660 -0.05147 -0.02584 0.07392 20 2PZ -0.00556 -0.03067 -0.02489 -0.02379 -0.15955 21 3S 0.68402 -0.81257 -0.12618 -0.29772 -1.95163 22 3PX -0.10818 -0.03847 -0.07023 0.08263 -0.14468 23 3PY -0.04321 -0.07501 -1.57065 0.21674 -0.54400 24 3PZ 0.00955 0.52680 0.73756 -0.05124 1.57992 25 4XX 0.01439 -0.06233 0.02932 0.01502 -0.02739 26 4YY -0.00471 0.06403 -0.01636 0.00572 0.00746 27 4ZZ -0.03750 0.04068 -0.06222 -0.01353 0.07731 28 4XY 0.02088 0.01198 -0.00367 0.22839 -0.00575 29 4XZ -0.11793 -0.03501 0.03802 -0.10382 0.01497 30 4YZ 0.01614 -0.00202 0.03911 0.02712 0.05786 31 3 C 1S 0.01017 0.02125 0.01303 0.00496 -0.02447 32 2S 0.16428 0.39323 0.32200 0.08535 -0.59212 33 2PX -0.02614 -0.03535 -0.02098 -0.03747 -0.02449 34 2PY 0.00653 -0.01662 -0.05147 0.02590 0.07390 35 2PZ 0.00556 -0.03068 0.02488 -0.02368 0.15956 36 3S -0.68438 -0.81204 0.12623 -0.29658 1.95148 37 3PX 0.10817 -0.03857 0.07031 0.08274 0.14465 38 3PY -0.04318 0.07462 -1.57066 -0.21685 -0.54383 39 3PZ -0.00931 0.52671 -0.73776 -0.05226 -1.57979 40 4XX -0.01443 -0.06233 -0.02930 0.01506 0.02736 41 4YY 0.00473 0.06403 0.01635 0.00570 -0.00745 42 4ZZ 0.03753 0.04067 0.06221 -0.01359 -0.07727 43 4XY 0.02085 -0.01200 -0.00367 -0.22838 -0.00559 44 4XZ 0.11792 -0.03509 -0.03802 -0.10384 -0.01488 45 4YZ 0.01615 0.00202 0.03910 -0.02709 0.05789 46 4 C 1S 0.00493 -0.04184 -0.01977 0.02013 0.01514 47 2S 0.04230 -0.71520 -0.47953 0.21014 0.16901 48 2PX 0.05128 -0.09221 -0.01632 0.03518 0.00667 49 2PY 0.03211 0.08965 -0.18929 -0.04262 0.35981 50 2PZ -0.05836 0.04630 -0.11281 -0.03176 -0.06978 51 3S -0.67397 2.36441 1.19257 -0.86542 -2.36900 52 3PX 1.13941 0.17193 -0.25813 -1.08828 -0.16024 53 3PY 0.00419 -0.26983 1.64305 0.24845 -0.97298 54 3PZ 0.64148 -0.30328 0.65510 0.37470 0.05334 55 4XX 0.00133 -0.07864 0.06996 -0.01134 -0.01116 56 4YY 0.01782 -0.01300 -0.15826 -0.00773 0.07747 57 4ZZ -0.02193 0.00882 0.00857 0.04410 -0.08278 58 4XY 0.10674 0.04657 -0.01553 -0.01143 -0.04288 59 4XZ -0.12943 0.00738 0.03368 0.00924 0.02306 60 4YZ 0.00827 -0.00102 -0.05945 0.02539 0.03989 61 5 C 1S 0.02139 -0.01107 -0.03337 -0.06376 -0.01297 62 2S 0.20341 -0.32330 -0.45519 -0.99320 -0.34163 63 2PX 0.12481 0.17966 -0.11698 0.07781 0.01550 64 2PY 0.00316 0.10666 0.01411 0.06784 0.04670 65 2PZ 0.16218 -0.03765 -0.02545 0.07490 -0.06483 66 3S -0.90174 -0.25482 2.29358 2.70111 0.81088 67 3PX -0.62434 0.00317 0.36921 -0.60597 0.11109 68 3PY -0.21697 -0.32630 -1.03882 0.46127 0.61356 69 3PZ -1.28817 -0.05062 -0.04803 -0.01217 0.19486 70 4XX 0.08889 -0.04176 -0.04235 -0.07683 -0.00171 71 4YY 0.01080 -0.02369 0.00320 -0.07702 -0.02812 72 4ZZ -0.06504 -0.00729 -0.00962 -0.01184 0.00695 73 4XY -0.02503 0.02068 -0.03487 -0.04641 0.05443 74 4XZ 0.10135 0.06342 -0.02066 -0.01093 -0.03608 75 4YZ 0.03422 -0.02836 0.03930 0.06442 -0.02132 76 6 C 1S -0.02140 -0.01105 0.03336 -0.06376 0.01302 77 2S -0.20363 -0.32307 0.45519 -0.99301 0.34224 78 2PX -0.12471 0.17976 0.11693 0.07780 -0.01556 79 2PY 0.00311 -0.10666 0.01413 -0.06781 0.04673 80 2PZ -0.16217 -0.03756 0.02544 0.07494 0.06473 81 3S 0.90166 -0.25596 -2.29326 2.70078 -0.81266 82 3PX 0.62431 0.00269 -0.36923 -0.60607 -0.11065 83 3PY -0.21689 0.32610 -1.03896 -0.46076 0.61391 84 3PZ 1.28804 -0.05134 0.04800 -0.01241 -0.19468 85 4XX -0.08893 -0.04169 0.04236 -0.07683 0.00175 86 4YY -0.01082 -0.02369 -0.00321 -0.07699 0.02818 87 4ZZ 0.06505 -0.00733 0.00962 -0.01185 -0.00695 88 4XY -0.02502 -0.02068 -0.03486 0.04645 0.05443 89 4XZ -0.10130 0.06348 0.02065 -0.01089 0.03611 90 4YZ 0.03422 0.02835 0.03930 -0.06445 -0.02127 91 7 H 1S -0.01313 -0.18960 0.43282 0.05674 -0.35392 92 2S -0.02659 -0.15658 0.62527 -0.03270 -0.66192 93 8 H 1S -0.07677 -0.10115 -0.42333 0.08085 -0.18539 94 2S -0.09188 -0.05641 -0.57983 0.10158 -0.39883 95 9 H 1S 0.07671 -0.10111 0.42337 0.08094 0.18535 96 2S 0.09186 -0.05637 0.57987 0.10180 0.39879 97 10 H 1S 0.01301 -0.18974 -0.43276 0.05702 0.35383 98 2S 0.02653 -0.15680 -0.62523 -0.03219 0.66187 99 11 H 1S -0.15908 0.00254 -0.14199 -0.23293 -0.11095 100 2S -0.08764 -0.00197 -0.12995 -0.46968 -0.22520 101 12 H 1S -0.36465 -0.02825 0.14972 -0.20303 0.16611 102 2S -0.41990 0.04877 0.23528 -0.14858 0.31113 103 13 H 1S 0.15909 0.00248 0.14197 -0.23288 0.11113 104 2S 0.08758 -0.00200 0.12994 -0.46956 0.22558 105 14 H 1S 0.36465 -0.02849 -0.14974 -0.20314 -0.16598 106 2S 0.41996 0.04846 -0.23534 -0.14880 -0.31112 107 15 C 1S -0.02840 0.01017 -0.03132 0.03843 -0.01806 108 2S -0.35055 0.09890 -0.43593 0.73841 -0.34951 109 2PX 0.13888 0.07000 0.04756 0.14526 -0.12398 110 2PY -0.12478 0.09010 -0.00456 -0.05940 0.04756 111 2PZ -0.26924 -0.22821 0.11081 -0.02543 -0.01100 112 3S 1.16356 -0.94130 1.79322 -1.45549 0.30478 113 3PX -0.09024 -0.73697 0.29314 -0.16335 1.33063 114 3PY 0.78048 -0.44092 -1.18428 -0.15741 0.09901 115 3PZ 1.78851 0.30280 -0.92302 0.03382 -0.37272 116 4XX -0.11313 0.03953 -0.05203 0.12579 -0.05510 117 4YY -0.01318 -0.00713 0.00652 0.04473 -0.02147 118 4ZZ 0.08239 -0.01917 -0.02746 -0.04510 0.00006 119 4XY -0.05704 0.00583 0.03971 0.02601 -0.00995 120 4XZ 0.03179 0.01822 0.01793 0.01938 0.01004 121 4YZ -0.03039 -0.06063 0.07672 -0.10160 -0.02419 122 16 O 1S 0.01143 -0.00816 -0.01162 -0.01420 -0.01781 123 2S 0.20348 -0.10477 -0.13268 -0.12927 -0.34192 124 2PX -0.14484 -0.15717 -0.08084 0.13139 -0.15883 125 2PY 0.21043 -0.10580 0.09710 0.05447 -0.00788 126 2PZ 0.12395 -0.33186 0.11472 0.11338 0.22783 127 3S -1.09394 0.31806 0.37125 0.58980 1.02028 128 3PX 0.01222 0.15777 0.30411 -0.20078 0.55359 129 3PY -0.34846 0.12548 -0.09008 -0.20006 -0.00026 130 3PZ -0.35491 0.67280 -0.16354 -0.23542 -0.56602 131 4XX 0.07563 -0.07788 -0.04990 -0.06905 -0.14961 132 4YY 0.01611 0.05145 -0.08929 -0.07279 -0.11867 133 4ZZ 0.08557 -0.07503 0.01555 0.00001 -0.02476 134 4XY 0.07094 0.02443 0.03787 -0.05165 -0.02335 135 4XZ 0.08124 -0.00035 0.04399 -0.02149 0.05308 136 4YZ -0.05480 0.08049 0.02367 -0.01764 -0.09617 137 17 C 1S 0.00001 0.04233 -0.00001 0.00259 0.00000 138 2S 0.00022 0.61909 -0.00008 0.11763 -0.00009 139 2PX -0.00001 -0.10076 -0.00001 -0.07535 0.00002 140 2PY -0.13386 0.00003 -0.02065 0.00001 0.03925 141 2PZ 0.00001 0.06127 0.00000 -0.05342 0.00001 142 3S -0.00059 -1.89911 0.00020 -0.55811 0.00031 143 3PX -0.00011 -0.34234 0.00008 0.30357 -0.00007 144 3PY 0.52806 -0.00018 0.21665 0.00010 0.32241 145 3PZ -0.00014 -0.45973 0.00007 0.47010 -0.00018 146 4XX -0.00001 -0.00912 0.00001 0.04081 -0.00003 147 4YY 0.00000 -0.04257 0.00000 0.00464 0.00002 148 4ZZ 0.00003 0.13541 -0.00002 -0.06090 0.00001 149 4XY -0.00962 -0.00001 -0.00108 0.00005 0.14361 150 4XZ 0.00000 -0.05047 0.00001 0.06109 0.00000 151 4YZ -0.01047 0.00001 0.02276 0.00001 0.04381 152 18 C 1S 0.02840 0.01016 0.03132 0.03844 0.01803 153 2S 0.35063 0.09884 0.43595 0.73861 0.34894 154 2PX -0.13883 0.07006 -0.04757 0.14534 0.12386 155 2PY -0.12484 -0.09002 -0.00452 0.05943 0.04752 156 2PZ 0.26913 -0.22837 -0.11077 -0.02543 0.01101 157 3S -1.16409 -0.94124 -1.79305 -1.45552 -0.30369 158 3PX 0.08972 -0.73700 -0.29286 -0.16413 -1.33053 159 3PY 0.78080 0.44012 -1.18445 0.15762 0.09888 160 3PZ -1.78833 0.30395 0.92294 0.03406 0.37272 161 4XX 0.11314 0.03948 0.05202 0.12582 0.05502 162 4YY 0.01317 -0.00714 -0.00651 0.04474 0.02143 163 4ZZ -0.08238 -0.01912 0.02746 -0.04509 -0.00003 164 4XY -0.05701 -0.00578 0.03971 -0.02602 -0.00990 165 4XZ -0.03178 0.01824 -0.01793 0.01936 -0.01004 166 4YZ -0.03036 0.06067 0.07671 0.10158 -0.02425 167 19 H 1S 0.18150 0.08725 -0.22728 0.11234 -0.16738 168 2S 0.20010 0.41065 -0.29688 0.36621 -0.20583 169 20 H 1S 0.00008 0.26139 -0.00005 -0.04646 0.00000 170 2S 0.00018 0.51586 -0.00003 -0.10308 0.00003 171 21 H 1S -0.00001 -0.05955 0.00001 0.11285 -0.00004 172 2S 0.00009 0.32448 -0.00001 0.23994 -0.00009 173 22 H 1S -0.18143 0.08738 0.22726 0.11244 0.16729 174 2S -0.19990 0.41081 0.29681 0.36636 0.20556 175 23 O 1S -0.01143 -0.00815 0.01162 -0.01419 0.01783 176 2S -0.20348 -0.10461 0.13265 -0.12906 0.34208 177 2PX 0.14477 -0.15728 0.08086 0.13149 0.15874 178 2PY 0.21051 0.10575 0.09705 -0.05449 -0.00786 179 2PZ -0.12414 -0.33184 -0.11461 0.11323 -0.22792 180 3S 1.09398 0.31733 -0.37119 0.58919 -1.02093 181 3PX -0.01217 0.15784 -0.30413 -0.20112 -0.55347 182 3PY -0.34857 -0.12539 -0.08998 0.20006 -0.00040 183 3PZ 0.35527 0.67262 0.16332 -0.23507 0.56622 184 4XX -0.07565 -0.07783 0.04989 -0.06895 0.14969 185 4YY -0.01608 0.05150 0.08926 -0.07272 0.11870 186 4ZZ -0.08559 -0.07498 -0.01554 0.00002 0.02481 187 4XY 0.07091 -0.02446 0.03788 0.05163 -0.02340 188 4XZ -0.08125 -0.00032 -0.04398 -0.02151 -0.05308 189 4YZ -0.05483 -0.08046 0.02369 0.01757 -0.09618 116 117 118 119 120 V V V V V Eigenvalues -- 1.30322 1.39397 1.39411 1.47843 1.49006 1 1 C 1S 0.02674 0.00001 0.04067 -0.00474 0.00277 2 2S 0.42398 0.05556 0.72147 -0.10406 0.04964 3 2PX -0.02159 0.00842 -0.15918 -0.08433 0.03840 4 2PY -0.03465 0.10662 -0.01501 -0.18164 0.03171 5 2PZ 0.06008 0.07883 0.02094 -0.00483 0.00175 6 3S -1.28608 0.07174 -1.79132 -0.30107 -0.16589 7 3PX -0.02001 -0.40009 0.18453 0.08314 -0.76712 8 3PY 0.00744 -0.77682 0.17326 0.49527 -0.21599 9 3PZ -0.62627 -0.86180 -0.34347 -0.15883 -0.17661 10 4XX 0.06066 0.08629 0.02101 -0.01551 -0.03473 11 4YY 0.04029 -0.03398 0.02511 0.03550 -0.02328 12 4ZZ -0.03540 -0.04152 0.02338 -0.04783 0.05484 13 4XY 0.11475 -0.05381 -0.07200 -0.08176 0.08761 14 4XZ 0.10265 -0.04965 -0.01790 -0.00401 0.14042 15 4YZ 0.02787 0.06587 -0.03473 -0.05587 0.01185 16 2 C 1S -0.02467 0.00062 -0.01583 -0.01018 0.00511 17 2S -0.42892 -0.00816 -0.06640 -0.28082 0.10774 18 2PX 0.05051 0.06983 -0.04944 0.00333 0.10868 19 2PY 0.01203 0.01988 0.00344 -0.03958 0.01370 20 2PZ 0.03761 -0.04018 -0.07218 0.08668 -0.06234 21 3S 1.32039 0.43036 0.75101 0.92331 0.00752 22 3PX -0.03691 -0.01854 0.03721 0.00152 0.08577 23 3PY -0.33720 -0.37573 -0.26548 0.38665 -0.05600 24 3PZ -0.43623 -0.13563 -0.28377 -0.78973 0.06307 25 4XX 0.11223 -0.00148 0.05761 0.04877 -0.01813 26 4YY -0.07111 -0.00278 -0.03087 -0.00423 0.02786 27 4ZZ -0.05609 0.01996 -0.05001 -0.04855 -0.01664 28 4XY -0.01276 0.02556 0.01696 0.00532 -0.47091 29 4XZ -0.11072 0.01993 -0.03337 0.00446 -0.09840 30 4YZ -0.00607 0.00750 0.06356 -0.03417 0.00585 31 3 C 1S -0.02467 0.00013 -0.01584 0.01018 0.00511 32 2S -0.42902 0.01129 -0.06599 0.28089 0.10764 33 2PX 0.05052 -0.06740 -0.05268 -0.00330 0.10869 34 2PY -0.01201 0.02001 -0.00249 -0.03958 -0.01368 35 2PZ 0.03764 0.04356 -0.07020 -0.08671 -0.06231 36 3S 1.32069 -0.46540 0.72994 -0.92329 0.00779 37 3PX -0.03690 0.01677 0.03802 -0.00150 0.08576 38 3PY 0.33716 -0.38784 0.24743 0.38668 0.05599 39 3PZ -0.43649 0.14890 -0.27702 0.78982 0.06277 40 4XX 0.11224 -0.00124 0.05762 -0.04879 -0.01813 41 4YY -0.07111 0.00424 -0.03070 0.00424 0.02789 42 4ZZ -0.05610 -0.01758 -0.05091 0.04855 -0.01666 43 4XY 0.01277 0.02635 -0.01572 0.00549 0.47091 44 4XZ -0.11072 -0.01833 -0.03427 -0.00450 -0.09836 45 4YZ 0.00607 0.01051 -0.06314 -0.03418 -0.00583 46 4 C 1S 0.02675 -0.00194 0.04062 0.00474 0.00277 47 2S 0.42400 -0.08965 0.71804 0.10404 0.04964 48 2PX -0.02158 -0.00088 -0.15940 0.08434 0.03837 49 2PY 0.03471 0.10581 0.02004 -0.18164 -0.03164 50 2PZ 0.06008 -0.07972 0.01719 0.00483 0.00175 51 3S -1.28660 0.01316 -1.79278 0.30117 -0.16610 52 3PX -0.02002 0.39088 0.20332 -0.08339 -0.76709 53 3PY -0.00753 -0.76785 -0.20983 0.49529 0.21576 54 3PZ -0.62627 0.87701 -0.30234 0.15870 -0.17677 55 4XX 0.06065 -0.08718 0.01689 0.01552 -0.03472 56 4YY 0.04030 0.03274 0.02669 -0.03551 -0.02327 57 4ZZ -0.03542 0.04037 0.02532 0.04783 0.05481 58 4XY -0.11476 -0.05717 0.06938 -0.08179 -0.08758 59 4XZ 0.10264 0.05044 -0.01553 0.00406 0.14040 60 4YZ -0.02785 0.06415 0.03782 -0.05590 -0.01184 61 5 C 1S -0.00086 0.00413 -0.01066 0.03523 -0.03711 62 2S 0.12045 0.06354 -0.08706 0.45548 -0.51549 63 2PX 0.01401 0.05959 -0.03048 -0.05743 0.08462 64 2PY -0.01334 0.01973 0.00496 -0.01707 0.08664 65 2PZ 0.11069 0.03314 0.06502 -0.01523 0.03541 66 3S 0.00516 -0.56553 0.39122 -1.31823 1.30667 67 3PX -0.04546 -0.38766 -0.06294 0.10163 -0.38300 68 3PY 0.09878 0.42216 0.14895 0.32879 0.14282 69 3PZ -0.20365 -0.63097 -0.07888 0.29480 0.04683 70 4XX 0.02115 0.04706 0.01742 0.00870 0.01812 71 4YY -0.00421 -0.01409 -0.00605 0.00388 -0.04309 72 4ZZ -0.00207 -0.03207 -0.02737 0.03038 -0.02156 73 4XY 0.13574 0.06701 -0.06079 -0.00064 0.02487 74 4XZ -0.12010 0.03455 0.05179 -0.03789 0.05132 75 4YZ 0.01818 0.00433 -0.02733 -0.00274 -0.06572 76 6 C 1S -0.00085 -0.00362 -0.01084 -0.03525 -0.03710 77 2S 0.12058 -0.05936 -0.08998 -0.45567 -0.51534 78 2PX 0.01401 -0.05807 -0.03327 0.05748 0.08461 79 2PY 0.01334 0.01994 -0.00402 -0.01711 -0.08664 80 2PZ 0.11070 -0.03618 0.06337 0.01524 0.03540 81 3S 0.00480 0.54637 0.41764 1.31859 1.30624 82 3PX -0.04550 0.39021 -0.04451 -0.10177 -0.38301 83 3PY -0.09870 0.42868 -0.12878 0.32881 -0.14293 84 3PZ -0.20368 0.63403 -0.04890 -0.29477 0.04687 85 4XX 0.02114 -0.04784 0.01517 -0.00870 0.01813 86 4YY -0.00421 0.01436 -0.00538 -0.00390 -0.04310 87 4ZZ -0.00206 0.03333 -0.02581 -0.03038 -0.02155 88 4XY -0.13573 0.06405 0.06389 -0.00065 -0.02488 89 4XZ -0.12011 -0.03696 0.05010 0.03791 0.05131 90 4YZ -0.01819 0.00303 0.02750 -0.00272 0.06572 91 7 H 1S 0.13116 -0.13804 0.25147 0.08754 -0.01862 92 2S 0.17917 -0.22527 0.31634 0.27540 -0.05395 93 8 H 1S -0.06417 -0.05938 0.00000 0.10799 0.02869 94 2S -0.08746 -0.12103 -0.00213 0.25833 -0.04235 95 9 H 1S -0.06414 0.05930 0.00279 -0.10800 0.02871 96 2S -0.08738 0.12099 0.00357 -0.25836 -0.04228 97 10 H 1S 0.13123 0.12598 0.25773 -0.08756 -0.01857 98 2S 0.17928 0.21008 0.32667 -0.27540 -0.05383 99 11 H 1S -0.03944 -0.12998 -0.03748 0.18378 -0.17103 100 2S -0.16238 -0.09543 -0.14266 0.18220 -0.15085 101 12 H 1S -0.02288 -0.11483 -0.02551 -0.09087 -0.13806 102 2S 0.15365 -0.15110 -0.04326 -0.02724 -0.00873 103 13 H 1S -0.03940 0.13160 -0.03129 -0.18383 -0.17097 104 2S -0.16231 0.10208 -0.13798 -0.18226 -0.15079 105 14 H 1S -0.02292 0.11591 -0.02004 0.09083 -0.13809 106 2S 0.15357 0.15299 -0.03604 0.02726 -0.00876 107 15 C 1S 0.01173 -0.01641 0.01885 0.00388 0.02708 108 2S 0.32676 -0.33231 0.33366 0.20083 0.32886 109 2PX 0.01990 0.00207 0.10461 -0.03611 0.05386 110 2PY 0.03968 -0.02718 -0.07070 0.01711 -0.00648 111 2PZ 0.01402 -0.02806 0.02632 -0.03066 -0.08175 112 3S -0.76393 0.87723 -0.83617 -0.57578 -1.13464 113 3PX 0.06659 -0.49430 0.31943 0.69572 -0.31614 114 3PY -0.31403 1.40541 -0.04015 -0.18596 -0.42779 115 3PZ 0.06600 0.03775 -0.12861 0.41795 0.21406 116 4XX -0.02754 0.10285 -0.02099 -0.05397 -0.06613 117 4YY 0.02041 -0.02217 0.04339 0.01562 0.00012 118 4ZZ 0.03899 -0.08281 -0.01169 0.03463 0.09760 119 4XY 0.18799 0.01722 -0.06816 0.12663 -0.03780 120 4XZ -0.09152 -0.01947 0.12834 -0.05885 0.02731 121 4YZ 0.04936 -0.02022 -0.01600 -0.05335 0.07892 122 16 O 1S -0.02300 -0.02125 0.00299 -0.01169 0.00672 123 2S -0.18834 -0.39909 -0.07577 -0.18595 0.10150 124 2PX -0.02860 0.25071 -0.38316 -0.00891 0.01902 125 2PY -0.18995 0.27673 -0.06370 0.05421 -0.02068 126 2PZ 0.03186 -0.29399 -0.04762 0.10816 0.05904 127 3S 0.85569 0.78413 -0.20240 0.61313 -0.23765 128 3PX 0.18297 -1.06943 1.17028 0.15595 0.04735 129 3PY 0.23714 -0.88497 0.40615 -0.05871 0.13410 130 3PZ -0.01938 0.93143 -0.10870 -0.46105 -0.24476 131 4XX -0.11028 -0.11836 -0.07332 -0.19204 0.12075 132 4YY 0.14168 -0.25492 -0.03737 -0.02013 -0.08464 133 4ZZ -0.25133 0.05237 0.06552 0.06997 0.05544 134 4XY -0.08875 -0.06517 0.12555 -0.24283 0.04160 135 4XZ 0.04674 0.04068 -0.01760 0.09765 0.08784 136 4YZ 0.02507 0.05548 0.08442 -0.19036 -0.07643 137 17 C 1S 0.03054 0.00138 -0.05826 0.00000 -0.00534 138 2S 0.54490 0.02190 -0.92563 0.00000 -0.02634 139 2PX 0.10589 0.00038 -0.01612 0.00000 0.05074 140 2PY 0.00001 -0.26952 -0.00639 0.05768 -0.00001 141 2PZ 0.05884 -0.00074 0.03105 -0.00003 -0.07191 142 3S -0.96473 -0.07363 3.11210 0.00005 0.43330 143 3PX -0.43560 -0.00043 0.02054 0.00002 0.03341 144 3PY 0.00005 -1.31581 -0.03119 0.17657 0.00000 145 3PZ -0.16522 0.01795 -0.75602 0.00007 0.13117 146 4XX 0.08498 0.00360 -0.15179 0.00000 0.00164 147 4YY -0.13917 -0.00097 0.04123 0.00003 0.06970 148 4ZZ 0.14373 -0.00224 0.09396 -0.00002 -0.04887 149 4XY 0.00002 -0.07218 -0.00171 0.37939 -0.00008 150 4XZ -0.23894 0.00138 -0.05812 0.00002 0.08977 151 4YZ 0.00001 0.22661 0.00538 0.35534 -0.00008 152 18 C 1S 0.01174 0.01551 0.01961 -0.00386 0.02708 153 2S 0.32689 0.31618 0.34906 -0.20067 0.32893 154 2PX 0.01992 -0.00703 0.10440 0.03613 0.05385 155 2PY -0.03967 -0.03050 0.06934 0.01712 0.00648 156 2PZ 0.01404 0.02678 0.02762 0.03061 -0.08176 157 3S -0.76422 -0.83678 -0.87687 0.57521 -1.13482 158 3PX 0.06632 0.47860 0.34248 -0.69588 -0.31588 159 3PY 0.31392 1.40196 0.10662 -0.18578 0.42784 160 3PZ 0.06593 -0.03159 -0.13034 -0.41782 0.21423 161 4XX -0.02752 -0.10175 -0.02582 0.05392 -0.06614 162 4YY 0.02042 0.02010 0.04439 -0.01562 0.00013 163 4ZZ 0.03898 0.08328 -0.00777 -0.03456 0.09760 164 4XY -0.18799 0.01397 0.06889 0.12666 0.03774 165 4XZ -0.09152 0.01337 0.12912 0.05886 0.02729 166 4YZ -0.04937 -0.02098 0.01502 -0.05343 -0.07890 167 19 H 1S 0.08098 -0.17439 0.06280 0.12565 0.20905 168 2S 0.19839 -0.33403 0.10505 0.24453 0.27563 169 20 H 1S 0.17382 0.00399 -0.16934 -0.00001 -0.06342 170 2S 0.16167 0.00613 -0.25987 -0.00004 -0.10182 171 21 H 1S 0.02072 0.00784 -0.33085 0.00000 -0.02879 172 2S -0.02894 0.01034 -0.43653 0.00001 -0.06018 173 22 H 1S 0.08100 0.17124 0.07099 -0.12555 0.20909 174 2S 0.19839 0.32869 0.12074 -0.24439 0.27571 175 23 O 1S -0.02300 0.02109 0.00400 0.01169 0.00671 176 2S -0.18827 0.40224 -0.05676 0.18596 0.10139 177 2PX -0.02855 -0.23228 -0.39461 0.00892 0.01902 178 2PY 0.18995 0.27340 0.07673 0.05421 0.02065 179 2PZ 0.03180 0.29594 -0.03364 -0.10813 0.05907 180 3S 0.85555 -0.77372 -0.23934 -0.61312 -0.23734 181 3PX 0.18284 1.01282 1.21964 -0.15593 0.04738 182 3PY -0.23712 -0.86476 -0.44761 -0.05873 -0.13403 183 3PZ -0.01924 -0.92533 -0.15269 0.46092 -0.24491 184 4XX -0.11024 0.12172 -0.06763 0.19210 0.12066 185 4YY 0.14171 0.25640 -0.02525 0.02005 -0.08466 186 4ZZ -0.25133 -0.05541 0.06297 -0.06994 0.05547 187 4XY 0.08874 -0.05915 -0.12850 -0.24285 -0.04149 188 4XZ 0.04672 -0.03979 -0.01950 -0.09758 0.08788 189 4YZ -0.02511 0.05942 -0.08170 -0.19032 0.07651 121 122 123 124 125 V V V V V Eigenvalues -- 1.50906 1.58489 1.62197 1.64351 1.68467 1 1 C 1S -0.03143 0.01012 -0.00066 -0.07459 -0.01426 2 2S -0.28803 -0.06409 -0.03729 -0.81910 -0.04075 3 2PX -0.12409 0.12305 0.02574 -0.03670 -0.03031 4 2PY -0.02497 -0.00602 -0.06619 0.08848 0.09762 5 2PZ 0.00635 -0.07106 0.04922 0.00784 -0.11489 6 3S 1.28262 -0.70428 0.10707 3.27240 0.45912 7 3PX 0.45933 -0.44571 -0.38919 -0.30331 -0.21987 8 3PY 0.34667 -0.47645 0.51165 -0.65863 -0.57294 9 3PZ -0.63802 0.33221 -0.62093 -0.29018 -0.26301 10 4XX 0.03489 0.07261 0.15079 0.01753 -0.09512 11 4YY 0.00909 -0.01664 0.04180 -0.07664 -0.02132 12 4ZZ -0.07872 -0.05045 -0.19537 0.01172 0.08988 13 4XY 0.03375 -0.24853 -0.01597 0.08024 0.10802 14 4XZ -0.04329 -0.21740 0.10472 0.06135 0.01204 15 4YZ 0.12121 -0.09340 0.21032 -0.00739 0.10961 16 2 C 1S -0.00027 -0.01142 -0.00317 -0.00993 0.00462 17 2S 0.13313 -0.22409 0.23539 -0.28355 -0.02662 18 2PX -0.13187 0.11213 0.04287 -0.07759 0.03004 19 2PY 0.07080 0.00099 0.09617 -0.10894 0.03596 20 2PZ -0.05892 0.04577 -0.11028 0.21386 -0.04282 21 3S 0.21349 1.42654 0.42833 -0.41446 0.15150 22 3PX 0.03070 -0.00269 -0.01203 0.15839 0.00118 23 3PY -0.45693 1.07330 -0.72568 0.73384 0.01173 24 3PZ 0.30005 -0.79421 0.39547 -0.33249 -0.11320 25 4XX -0.07955 0.00252 -0.06310 0.01206 -0.12075 26 4YY 0.03302 0.01499 0.00203 -0.02460 0.03136 27 4ZZ 0.01646 -0.00096 0.03963 0.00499 0.06132 28 4XY 0.23484 0.06173 -0.08666 -0.00112 -0.00006 29 4XZ -0.12523 0.28251 -0.02113 -0.16094 0.09474 30 4YZ 0.04827 -0.01752 0.00270 -0.13806 0.16195 31 3 C 1S -0.00027 0.01142 -0.00317 -0.00993 0.00462 32 2S 0.13314 0.22413 0.23528 -0.28353 -0.02664 33 2PX -0.13187 -0.11210 0.04291 -0.07760 0.03002 34 2PY -0.07079 0.00097 -0.09617 0.10893 -0.03597 35 2PZ -0.05892 -0.04580 -0.11027 0.21387 -0.04282 36 3S 0.21338 -1.42638 0.42894 -0.41458 0.15180 37 3PX 0.03068 0.00263 -0.01205 0.15842 0.00123 38 3PY 0.45701 1.07344 0.72527 -0.73378 -0.01196 39 3PZ 0.30008 0.79436 0.39519 -0.33249 -0.11336 40 4XX -0.07953 -0.00250 -0.06309 0.01206 -0.12075 41 4YY 0.03300 -0.01499 0.00204 -0.02461 0.03138 42 4ZZ 0.01645 0.00095 0.03961 0.00500 0.06129 43 4XY -0.23484 0.06178 0.08664 0.00113 0.00007 44 4XZ -0.12526 -0.28249 -0.02107 -0.16099 0.09472 45 4YZ -0.04827 -0.01752 -0.00270 0.13805 -0.16195 46 4 C 1S -0.03143 -0.01012 -0.00066 -0.07459 -0.01426 47 2S -0.28803 0.06415 -0.03733 -0.81911 -0.04076 48 2PX -0.12410 -0.12304 0.02576 -0.03673 -0.03029 49 2PY 0.02499 -0.00601 0.06619 -0.08848 -0.09764 50 2PZ 0.00636 0.07108 0.04920 0.00784 -0.11492 51 3S 1.28257 0.70401 0.10689 3.27243 0.45918 52 3PX 0.45937 0.44566 -0.38926 -0.30335 -0.21980 53 3PY -0.34671 -0.47658 -0.51146 0.65862 0.57315 54 3PZ -0.63809 -0.33236 -0.62092 -0.29013 -0.26295 55 4XX 0.03488 -0.07256 0.15081 0.01752 -0.09511 56 4YY 0.00911 0.01666 0.04182 -0.07665 -0.02134 57 4ZZ -0.07873 0.05039 -0.19541 0.01174 0.08988 58 4XY -0.03376 -0.24853 0.01602 -0.08026 -0.10808 59 4XZ -0.04327 0.21740 0.10469 0.06136 0.01207 60 4YZ -0.12120 -0.09342 -0.21027 0.00739 -0.10962 61 5 C 1S 0.01724 0.01789 0.00096 0.04594 -0.00247 62 2S 0.08937 0.24476 0.00885 0.62871 -0.05824 63 2PX 0.15389 0.03621 -0.07471 -0.03034 0.01927 64 2PY 0.00888 0.05339 -0.00326 -0.07148 0.04105 65 2PZ 0.00354 0.04678 -0.06041 0.07156 -0.02792 66 3S -1.01565 -1.29352 -0.01195 -1.61350 0.06222 67 3PX 0.12848 0.02190 0.33431 0.31571 -0.00236 68 3PY -0.31777 0.16354 0.09249 -0.33467 -0.14555 69 3PZ -0.15226 -0.34073 0.44839 -0.33846 0.20264 70 4XX 0.03179 0.03561 -0.27866 0.01966 -0.07881 71 4YY -0.00885 -0.02514 0.04842 0.04532 -0.00337 72 4ZZ -0.01473 -0.00210 0.22464 -0.02910 0.09155 73 4XY 0.09600 0.09945 0.02822 -0.02090 0.22981 74 4XZ -0.04186 0.00215 -0.10725 -0.03321 -0.14175 75 4YZ -0.01077 -0.06218 0.35426 -0.05369 0.10125 76 6 C 1S 0.01725 -0.01789 0.00097 0.04595 -0.00248 77 2S 0.08945 -0.24480 0.00894 0.62885 -0.05841 78 2PX 0.15388 -0.03623 -0.07472 -0.03037 0.01928 79 2PY -0.00888 0.05339 0.00326 0.07147 -0.04104 80 2PZ 0.00354 -0.04679 -0.06041 0.07156 -0.02794 81 3S -1.01587 1.29364 -0.01234 -1.61395 0.06277 82 3PX 0.12846 -0.02184 0.33439 0.31581 -0.00233 83 3PY 0.31774 0.16345 -0.09260 0.33460 0.14562 84 3PZ -0.15224 0.34087 0.44837 -0.33836 0.20281 85 4XX 0.03179 -0.03567 -0.27866 0.01966 -0.07884 86 4YY -0.00885 0.02516 0.04847 0.04531 -0.00336 87 4ZZ -0.01472 0.00213 0.22460 -0.02908 0.09154 88 4XY -0.09599 0.09945 -0.02824 0.02091 -0.22978 89 4XZ -0.04187 -0.00216 -0.10724 -0.03322 -0.14176 90 4YZ 0.01076 -0.06226 -0.35426 0.05368 -0.10127 91 7 H 1S -0.07133 -0.03767 0.07858 -0.47472 -0.13530 92 2S 0.04721 -0.12868 0.20195 -0.48227 -0.25785 93 8 H 1S -0.14162 0.17523 -0.22831 0.06196 0.12994 94 2S -0.22303 0.35282 -0.33342 0.36538 -0.03614 95 9 H 1S -0.14163 -0.17529 -0.22825 0.06196 0.12998 96 2S -0.22304 -0.35290 -0.33329 0.36538 -0.03606 97 10 H 1S -0.07131 0.03772 0.07856 -0.47472 -0.13533 98 2S 0.04726 0.12876 0.20191 -0.48227 -0.25794 99 11 H 1S 0.07346 0.00132 0.10856 0.15595 0.00247 100 2S 0.04956 -0.01001 0.11762 -0.00174 0.09726 101 12 H 1S 0.05885 -0.10786 -0.06661 0.22733 -0.06023 102 2S 0.16525 -0.17405 -0.22168 0.23849 -0.02903 103 13 H 1S 0.07348 -0.00130 0.10859 0.15601 0.00245 104 2S 0.04959 0.01003 0.11765 -0.00169 0.09726 105 14 H 1S 0.05882 0.10783 -0.06663 0.22731 -0.06016 106 2S 0.16524 0.17398 -0.22170 0.23851 -0.02896 107 15 C 1S 0.01651 -0.00958 0.01059 0.06461 0.01381 108 2S 0.16612 -0.07818 0.00725 0.78106 -0.00972 109 2PX 0.02414 0.03874 -0.16016 -0.07805 0.01084 110 2PY 0.01952 -0.03150 -0.00457 -0.02167 0.21738 111 2PZ -0.05885 -0.08943 -0.04106 0.05853 0.04012 112 3S -0.86045 -0.00621 -0.83769 -2.93648 -0.52384 113 3PX -0.29956 -0.25129 0.33646 0.45794 -0.16677 114 3PY -0.25763 -0.47459 -0.21592 -0.92296 -0.70848 115 3PZ 0.10837 0.31189 -0.13285 -0.60967 -0.05695 116 4XX -0.24113 -0.13686 0.02410 -0.00623 -0.04453 117 4YY 0.03639 0.03383 -0.02434 0.06967 0.16931 118 4ZZ 0.23315 0.08282 0.00462 -0.02761 -0.11420 119 4XY -0.09782 0.09016 -0.13603 0.03253 -0.00459 120 4XZ -0.11245 -0.06873 0.08143 0.07507 -0.06371 121 4YZ 0.20725 0.13180 -0.02963 -0.15725 -0.22827 122 16 O 1S 0.00569 -0.00486 -0.02180 -0.02717 0.03827 123 2S 0.00182 -0.24570 -0.34552 -0.27886 0.56558 124 2PX -0.08803 -0.16283 -0.02545 -0.04789 -0.04086 125 2PY -0.02220 0.03779 0.04489 -0.07539 -0.12607 126 2PZ 0.03589 -0.01989 0.06626 0.14726 0.01647 127 3S -0.21138 0.30116 1.09743 1.19334 -1.77331 128 3PX 0.23127 0.42733 0.11327 0.76806 0.40123 129 3PY 0.17510 0.02197 -0.23497 0.23678 0.85435 130 3PZ -0.22703 -0.07390 -0.14869 -0.58935 -0.23749 131 4XX 0.17378 0.01929 -0.17951 -0.18580 0.15029 132 4YY -0.11526 -0.02449 -0.10457 -0.13785 0.19298 133 4ZZ -0.02783 -0.14512 0.03187 0.08499 0.05949 134 4XY 0.02162 0.11775 -0.01378 0.02980 0.03277 135 4XZ 0.21226 0.21896 0.01550 -0.00789 -0.14832 136 4YZ -0.15426 0.05429 0.08533 0.04994 -0.12364 137 17 C 1S -0.01887 0.00000 0.00231 -0.03540 -0.04075 138 2S -0.31798 0.00003 0.00270 -0.26654 -0.55839 139 2PX -0.08072 -0.00002 -0.10268 -0.01333 0.08215 140 2PY 0.00001 0.03338 0.00000 0.00000 0.00001 141 2PZ -0.07585 0.00001 0.00145 -0.08763 -0.06442 142 3S 1.05364 -0.00023 -0.40371 1.36127 2.78181 143 3PX 0.26319 0.00000 0.19887 0.46238 0.27505 144 3PY 0.00004 0.22475 -0.00003 0.00001 0.00003 145 3PZ 0.11256 0.00008 0.34084 0.11974 -0.77537 146 4XX 0.08973 0.00001 0.03184 -0.07191 -0.05131 147 4YY -0.00299 -0.00003 -0.09640 0.06854 0.19590 148 4ZZ -0.05937 0.00002 0.06866 -0.00275 -0.12743 149 4XY -0.00002 -0.08774 0.00001 0.00000 0.00000 150 4XZ 0.06230 0.00000 -0.01702 0.03624 -0.07038 151 4YZ -0.00003 -0.17706 0.00002 0.00000 -0.00001 152 18 C 1S 0.01652 0.00958 0.01059 0.06461 0.01381 153 2S 0.16617 0.07815 0.00724 0.78098 -0.00971 154 2PX 0.02414 -0.03877 -0.16015 -0.07806 0.01084 155 2PY -0.01953 -0.03148 0.00458 0.02167 -0.21739 156 2PZ -0.05885 0.08942 -0.04109 0.05854 0.04011 157 3S -0.86066 0.00617 -0.83776 -2.93621 -0.52402 158 3PX -0.29946 0.25137 0.33648 0.45801 -0.16681 159 3PY 0.25753 -0.47462 0.21603 0.92305 0.70836 160 3PZ 0.10838 -0.31189 -0.13274 -0.60974 -0.05695 161 4XX -0.24114 0.13688 0.02407 -0.00622 -0.04452 162 4YY 0.03640 -0.03385 -0.02433 0.06966 0.16929 163 4ZZ 0.23315 -0.08281 0.00464 -0.02762 -0.11419 164 4XY 0.09780 0.09022 0.13599 -0.03254 0.00463 165 4XZ -0.11242 0.06876 0.08142 0.07508 -0.06371 166 4YZ -0.20724 0.13179 0.02960 0.15726 0.22830 167 19 H 1S 0.10284 0.09963 0.04403 0.23763 0.06742 168 2S 0.14875 0.19051 0.06861 0.19634 0.07007 169 20 H 1S -0.13136 0.00001 -0.03324 -0.22809 -0.08573 170 2S -0.20311 -0.00002 -0.13919 -0.21732 -0.06695 171 21 H 1S -0.13765 0.00002 0.06245 -0.02759 -0.23692 172 2S -0.01463 0.00005 0.21542 0.04829 -0.37127 173 22 H 1S 0.10284 -0.09963 0.04407 0.23759 0.06742 174 2S 0.14875 -0.19049 0.06868 0.19630 0.07006 175 23 O 1S 0.00568 0.00485 -0.02180 -0.02717 0.03827 176 2S 0.00174 0.24557 -0.34563 -0.27889 0.56557 177 2PX -0.08801 0.16284 -0.02549 -0.04788 -0.04086 178 2PY 0.02218 0.03776 -0.04492 0.07538 0.12606 179 2PZ 0.03589 0.01989 0.06626 0.14726 0.01647 180 3S -0.21114 -0.30075 1.09762 1.19343 -1.77326 181 3PX 0.23125 -0.42739 0.11341 0.76806 0.40121 182 3PY -0.17502 0.02213 0.23499 -0.23676 -0.85431 183 3PZ -0.22704 0.07393 -0.14874 -0.58936 -0.23745 184 4XX 0.17375 -0.01937 -0.17953 -0.18583 0.15029 185 4YY -0.11529 0.02446 -0.10459 -0.13785 0.19296 186 4ZZ -0.02782 0.14513 0.03184 0.08499 0.05950 187 4XY -0.02158 0.11776 0.01375 -0.02981 -0.03277 188 4XZ 0.21226 -0.21896 0.01558 -0.00789 -0.14834 189 4YZ 0.15428 0.05425 -0.08536 -0.04996 0.12364 126 127 128 129 130 V V V V V Eigenvalues -- 1.70447 1.70814 1.71069 1.74883 1.75288 1 1 C 1S 0.00859 -0.00724 0.00893 0.02002 0.01410 2 2S 0.19759 -0.11098 0.04877 0.21512 0.24640 3 2PX 0.08192 0.07382 -0.13954 0.17262 0.00809 4 2PY -0.00802 0.09786 0.01856 0.00447 0.00133 5 2PZ 0.10450 0.16110 0.06717 -0.09466 0.01746 6 3S 0.18519 0.43031 -0.29043 -0.90435 -0.33005 7 3PX 0.02953 0.07006 0.07313 -0.07223 0.23370 8 3PY 0.54601 -0.64580 -0.11025 -0.17621 0.36790 9 3PZ -0.16991 -0.39068 -0.05038 0.16581 0.35553 10 4XX -0.01524 0.10093 0.03183 -0.09854 0.25280 11 4YY 0.04968 -0.09548 -0.03069 -0.00991 0.07775 12 4ZZ -0.02588 -0.00187 0.01272 0.11134 -0.31723 13 4XY -0.19714 -0.05680 0.26849 -0.11109 0.01529 14 4XZ -0.07739 0.06903 -0.02234 0.15529 0.02952 15 4YZ 0.11148 -0.24505 -0.12426 0.06685 0.31880 16 2 C 1S 0.01387 0.00284 0.00519 -0.00124 0.00538 17 2S 0.31088 0.23307 0.14370 -0.13133 0.02168 18 2PX 0.03801 0.02191 -0.03963 -0.06293 0.00931 19 2PY -0.02261 -0.11196 -0.04205 0.03959 -0.12032 20 2PZ -0.06840 -0.19342 -0.10475 -0.01246 -0.06796 21 3S -1.86123 -0.28705 -0.16765 0.28243 -0.99243 22 3PX -0.18887 -0.03071 0.10581 0.14208 -0.12521 23 3PY -1.37125 0.36870 0.10184 -0.04295 -0.90841 24 3PZ 1.08358 -0.02828 0.06412 -0.16164 0.80652 25 4XX -0.12065 0.12697 0.13126 0.02190 0.00935 26 4YY -0.02906 0.11882 0.06269 -0.03968 -0.07573 27 4ZZ 0.11492 -0.28395 -0.20058 0.02138 0.05261 28 4XY -0.01128 0.05870 -0.00860 0.07387 -0.00007 29 4XZ 0.20584 0.12429 -0.30443 -0.34061 0.02543 30 4YZ 0.01934 0.05038 0.01722 0.13655 -0.09117 31 3 C 1S -0.01387 0.00284 0.00519 -0.00122 -0.00538 32 2S -0.31100 0.23290 0.14370 -0.13115 -0.02172 33 2PX -0.03803 0.02189 -0.03963 -0.06292 -0.00935 34 2PY -0.02268 0.11196 0.04206 -0.03949 -0.12035 35 2PZ 0.06852 -0.19338 -0.10476 -0.01252 0.06792 36 3S 1.86135 -0.28595 -0.16772 0.28070 0.99262 37 3PX 0.18893 -0.03059 0.10580 0.14193 0.12536 38 3PY -1.37093 -0.36954 -0.10173 0.04416 -0.90827 39 3PZ -1.08360 -0.02896 0.06421 -0.16052 -0.80662 40 4XX 0.12057 0.12705 0.13126 0.02187 -0.00932 41 4YY 0.02900 0.11884 0.06268 -0.03973 0.07573 42 4ZZ -0.11475 -0.28403 -0.20058 0.02144 -0.05264 43 4XY -0.01122 -0.05872 0.00862 -0.07385 -0.00011 44 4XZ -0.20590 0.12417 -0.30442 -0.34060 -0.02574 45 4YZ 0.01937 -0.05034 -0.01720 -0.13651 -0.09125 46 4 C 1S -0.00858 -0.00724 0.00894 0.02002 -0.01409 47 2S -0.19746 -0.11113 0.04882 0.21522 -0.24623 48 2PX -0.08196 0.07378 -0.13952 0.17260 -0.00799 49 2PY -0.00792 -0.09787 -0.01857 -0.00443 0.00135 50 2PZ -0.10460 0.16104 0.06717 -0.09461 -0.01751 51 3S -0.18576 0.43025 -0.29052 -0.90417 0.32929 52 3PX -0.02959 0.07005 0.07318 -0.07208 -0.23377 53 3PY 0.54542 0.64618 0.11024 0.17565 0.36796 54 3PZ 0.17031 -0.39055 -0.05030 0.16602 -0.35542 55 4XX 0.01516 0.10093 0.03189 -0.09843 -0.25286 56 4YY -0.04964 -0.09554 -0.03071 -0.00982 -0.07779 57 4ZZ 0.02592 -0.00182 0.01268 0.11115 0.31733 58 4XY -0.19717 0.05668 -0.26849 0.11106 0.01534 59 4XZ 0.07732 0.06907 -0.02235 0.15527 -0.02944 60 4YZ 0.11137 0.24513 0.12421 -0.06711 0.31874 61 5 C 1S -0.03114 0.00401 -0.00241 0.00193 -0.01194 62 2S -0.53262 0.01671 0.09811 0.21960 -0.10934 63 2PX 0.16397 0.06493 0.01118 -0.18641 0.00211 64 2PY -0.00501 0.02236 -0.15628 0.09151 0.02630 65 2PZ 0.10560 -0.05356 0.03159 0.11131 -0.00991 66 3S 1.73442 -0.29591 0.06510 0.02166 0.44558 67 3PX -0.93389 0.05475 -0.08103 0.17080 0.17367 68 3PY -0.47445 -0.27899 0.21766 -0.00324 -0.24304 69 3PZ -1.03901 0.26698 0.01484 -0.11143 0.46116 70 4XX 0.12539 0.07144 0.12622 -0.16586 0.08184 71 4YY -0.01735 -0.06584 -0.16095 0.21557 -0.01415 72 4ZZ -0.12178 0.00335 0.00577 -0.06220 -0.08061 73 4XY 0.01491 0.32232 -0.20747 0.07806 -0.01795 74 4XZ 0.03940 -0.17988 -0.05485 0.11568 0.08520 75 4YZ -0.03276 0.05257 0.14406 -0.02998 -0.14332 76 6 C 1S 0.03113 0.00403 -0.00242 0.00194 0.01194 77 2S 0.53253 0.01700 0.09802 0.21968 0.10947 78 2PX -0.16399 0.06484 0.01118 -0.18642 -0.00224 79 2PY -0.00498 -0.02236 0.15627 -0.09154 0.02626 80 2PZ -0.10557 -0.05362 0.03159 0.11134 0.00999 81 3S -1.73399 -0.29683 0.06541 0.02159 -0.44547 82 3PX 0.93381 0.05527 -0.08102 0.17081 -0.17357 83 3PY -0.47478 0.27869 -0.21755 0.00330 -0.24307 84 3PZ 1.03877 0.26755 0.01493 -0.11140 -0.46124 85 4XX -0.12541 0.07136 0.12622 -0.16579 -0.08196 86 4YY 0.01736 -0.06583 -0.16092 0.21555 0.01429 87 4ZZ 0.12178 0.00342 0.00574 -0.06224 0.08057 88 4XY 0.01512 -0.32230 0.20749 -0.07807 -0.01794 89 4XZ -0.03926 -0.17993 -0.05482 0.11572 -0.08510 90 4YZ -0.03273 -0.05261 -0.14406 0.03009 -0.14336 91 7 H 1S 0.08403 -0.12575 0.02754 0.06978 0.08446 92 2S 0.18959 -0.28440 -0.04019 0.00103 0.15436 93 8 H 1S -0.24564 0.23226 0.09786 0.08743 -0.25799 94 2S -0.48345 0.12741 0.02121 -0.03674 -0.40882 95 9 H 1S 0.24549 0.23241 0.09782 0.08717 0.25804 96 2S 0.48336 0.12771 0.02115 -0.03722 0.40876 97 10 H 1S -0.08389 -0.12581 0.02755 0.06984 -0.08439 98 2S -0.18933 -0.28452 -0.04019 0.00121 -0.15432 99 11 H 1S -0.29917 0.07979 0.06640 0.03211 0.08350 100 2S -0.37169 0.15257 -0.02993 -0.08338 0.12658 101 12 H 1S -0.07352 -0.08332 0.00786 -0.01158 0.18059 102 2S -0.35650 0.01082 0.00728 -0.02961 0.09361 103 13 H 1S 0.29908 0.07995 0.06639 0.03215 -0.08347 104 2S 0.37157 0.15277 -0.02990 -0.08337 -0.12666 105 14 H 1S 0.07354 -0.08328 0.00791 -0.01155 -0.18062 106 2S 0.35648 0.01102 0.00732 -0.02965 -0.09365 107 15 C 1S 0.02528 -0.00205 -0.02142 -0.02835 0.04695 108 2S 0.30624 -0.05799 -0.45051 -0.47766 0.45063 109 2PX 0.10504 -0.07668 -0.00698 -0.06116 0.01631 110 2PY 0.00598 -0.08707 0.13850 -0.02251 0.08574 111 2PZ -0.05391 -0.07767 -0.12192 -0.15690 -0.08482 112 3S -0.18868 -0.16158 0.86006 0.97004 -2.12175 113 3PX -1.35229 0.12315 -0.27196 0.22310 0.04617 114 3PY 0.23828 -0.21226 -0.09560 0.07401 -0.02161 115 3PZ 0.51830 0.30268 0.35747 0.30665 0.54443 116 4XX 0.00527 0.11304 0.01986 0.08060 0.17066 117 4YY -0.00487 -0.23925 -0.02620 -0.23269 -0.04176 118 4ZZ 0.05438 0.10722 0.02143 0.15849 -0.12147 119 4XY -0.06153 0.00245 -0.24931 0.09839 0.08322 120 4XZ -0.06587 0.13785 -0.00549 0.05531 0.05485 121 4YZ 0.02540 0.09132 -0.12595 -0.12751 -0.21287 122 16 O 1S 0.03126 0.00699 0.01922 0.00684 -0.00110 123 2S 0.61347 0.03183 0.16278 0.06158 -0.17985 124 2PX 0.09726 -0.04770 -0.00578 -0.02026 -0.08690 125 2PY -0.06628 -0.02051 0.01881 -0.01044 0.06870 126 2PZ -0.05179 0.04362 -0.06022 -0.01728 0.08839 127 3S -1.76773 -0.15768 -0.69747 -0.18949 0.42808 128 3PX -0.54611 0.15760 -0.25177 0.02216 0.38610 129 3PY 0.22143 0.15809 0.07274 0.02022 -0.05653 130 3PZ 0.18698 -0.16075 0.24723 0.05221 -0.33076 131 4XX 0.24973 0.01075 0.08375 0.03348 -0.11668 132 4YY 0.14083 -0.03005 0.07477 -0.03585 0.10775 133 4ZZ 0.01257 0.05760 -0.01343 0.06716 -0.06402 134 4XY -0.15321 0.01687 -0.04299 -0.01483 -0.02299 135 4XZ -0.08328 -0.00799 -0.06741 -0.00716 0.07972 136 4YZ -0.22053 0.01355 -0.04510 -0.09500 0.11674 137 17 C 1S 0.00000 -0.00733 0.01675 0.01347 0.00001 138 2S 0.00002 -0.04443 0.04617 0.21803 0.00008 139 2PX -0.00001 0.05733 -0.03340 0.10101 0.00003 140 2PY 0.02772 0.00001 -0.00001 -0.00004 0.07206 141 2PZ 0.00001 -0.03695 0.02560 -0.01166 -0.00001 142 3S -0.00017 0.50046 -0.34648 -0.38020 -0.00012 143 3PX -0.00002 -0.07245 -0.16124 -0.53212 -0.00022 144 3PY 0.02808 0.00001 -0.00002 -0.00013 0.27414 145 3PZ 0.00000 -0.09979 -0.27555 -0.31560 -0.00016 146 4XX 0.00001 -0.03380 0.09081 -0.05679 -0.00001 147 4YY -0.00002 0.07610 -0.02113 0.14675 0.00006 148 4ZZ 0.00000 -0.01634 -0.04304 -0.08598 -0.00004 149 4XY 0.08375 0.00002 0.00001 0.00003 -0.05366 150 4XZ -0.00002 0.05766 -0.06497 0.11355 0.00004 151 4YZ 0.09025 0.00003 0.00001 0.00004 -0.10069 152 18 C 1S -0.02528 -0.00206 -0.02141 -0.02831 -0.04697 153 2S -0.30626 -0.05815 -0.45041 -0.47728 -0.45105 154 2PX -0.10497 -0.07674 -0.00697 -0.06115 -0.01635 155 2PY 0.00595 0.08707 -0.13851 0.02244 0.08574 156 2PZ 0.05396 -0.07763 -0.12195 -0.15694 0.08468 157 3S 0.18912 -0.16156 0.85959 0.96843 2.12253 158 3PX 1.35213 0.12393 -0.27202 0.22328 -0.04605 159 3PY 0.23799 0.21234 0.09555 -0.07407 -0.02164 160 3PZ -0.51853 0.30236 0.35759 0.30696 -0.54413 161 4XX -0.00532 0.11304 0.01988 0.08074 -0.17060 162 4YY 0.00496 -0.23925 -0.02621 -0.23273 0.04159 163 4ZZ -0.05443 0.10718 0.02143 0.15841 0.12159 164 4XY -0.06154 -0.00250 0.24930 -0.09849 0.08316 165 4XZ 0.06576 0.13789 -0.00548 0.05540 -0.05480 166 4YZ 0.02545 -0.09132 0.12598 0.12766 -0.21277 167 19 H 1S 0.10364 0.10669 -0.11745 -0.20575 0.32536 168 2S 0.14966 0.12599 0.08252 0.05141 0.44104 169 20 H 1S 0.00002 -0.02954 0.14200 0.16096 0.00007 170 2S 0.00003 -0.02320 0.20121 0.28386 0.00012 171 21 H 1S 0.00001 -0.06480 -0.06241 -0.07854 -0.00004 172 2S 0.00001 -0.11261 -0.03837 -0.21362 -0.00009 173 22 H 1S -0.10375 0.10663 -0.11739 -0.20552 -0.32553 174 2S -0.14981 0.12589 0.08261 0.05170 -0.44097 175 23 O 1S -0.03126 0.00697 0.01922 0.00684 0.00110 176 2S -0.61344 0.03146 0.16275 0.06148 0.17993 177 2PX -0.09724 -0.04775 -0.00579 -0.02030 0.08687 178 2PY -0.06630 0.02046 -0.01882 0.01039 0.06872 179 2PZ 0.05175 0.04365 -0.06021 -0.01719 -0.08841 180 3S 1.76762 -0.15662 -0.69743 -0.18915 -0.42834 181 3PX 0.54596 0.15792 -0.25171 0.02248 -0.38607 182 3PY 0.22154 -0.15794 -0.07273 -0.02018 -0.05659 183 3PZ -0.18683 -0.16084 0.24720 0.05193 0.33083 184 4XX -0.24970 0.01060 0.08374 0.03335 0.11672 185 4YY -0.14080 -0.03013 0.07479 -0.03571 -0.10777 186 4ZZ -0.01262 0.05759 -0.01345 0.06711 0.06407 187 4XY -0.15319 -0.01695 0.04299 0.01486 -0.02297 188 4XZ 0.08329 -0.00794 -0.06740 -0.00712 -0.07974 189 4YZ -0.22050 -0.01369 0.04508 0.09487 0.11683 131 132 133 134 135 V V V V V Eigenvalues -- 1.76005 1.80424 1.82672 1.83051 1.86328 1 1 C 1S -0.02952 -0.00331 -0.03287 -0.00907 -0.01357 2 2S -0.22037 -0.22255 -0.14362 -0.04922 -0.13422 3 2PX -0.15993 -0.04212 0.12145 -0.03136 -0.01192 4 2PY -0.07385 -0.12417 0.06710 0.03409 -0.08488 5 2PZ 0.06419 0.14724 0.07469 -0.04517 -0.04660 6 3S 1.45365 0.63947 0.95461 0.20429 0.60347 7 3PX -0.14211 -0.17868 -0.42172 0.83822 -0.11180 8 3PY 0.91183 0.82729 0.10195 -0.30192 1.17765 9 3PZ -0.18791 -0.32406 -0.00405 -0.28537 0.52199 10 4XX -0.25974 0.03479 -0.02659 -0.01468 -0.03127 11 4YY 0.07424 0.04954 0.05958 -0.04845 -0.03553 12 4ZZ 0.16039 -0.04437 -0.05124 0.05332 0.03947 13 4XY -0.01386 0.00722 -0.08709 0.19716 -0.08122 14 4XZ -0.20718 0.02886 0.13835 -0.16974 0.02070 15 4YZ 0.05731 -0.08271 -0.10129 -0.13209 0.21975 16 2 C 1S 0.03684 -0.00409 0.00336 -0.01428 0.02275 17 2S 0.44108 0.07752 0.12813 -0.21059 -0.03893 18 2PX 0.02186 0.01079 -0.05376 0.02183 -0.00432 19 2PY -0.02247 -0.00253 -0.05126 0.06496 -0.07429 20 2PZ 0.00820 0.05394 0.03806 0.05270 0.11918 21 3S -2.95070 0.04359 -0.40155 1.44903 -1.61563 22 3PX -0.20013 -0.04467 0.11899 -0.12719 -0.06166 23 3PY -1.47746 -0.34545 0.08957 0.77826 -0.69720 24 3PZ 1.52604 0.35483 0.24797 -0.93219 0.75609 25 4XX -0.15906 -0.09101 -0.05013 0.03280 -0.06505 26 4YY -0.01646 0.05381 0.11028 0.04166 -0.07010 27 4ZZ 0.14692 0.02548 -0.08262 -0.04921 0.12188 28 4XY 0.05668 -0.00471 0.03786 -0.00374 0.00582 29 4XZ -0.00623 0.04430 -0.06872 0.22473 0.05977 30 4YZ 0.07182 -0.21590 -0.19252 0.01680 -0.01260 31 3 C 1S -0.03685 -0.00408 0.00332 0.01428 -0.02275 32 2S -0.44110 0.07762 0.12750 0.21098 0.03918 33 2PX -0.02189 0.01080 -0.05371 -0.02199 0.00431 34 2PY -0.02247 0.00256 0.05106 0.06513 -0.07429 35 2PZ -0.00819 0.05393 0.03825 -0.05259 -0.11929 36 3S 2.95072 0.04274 -0.39730 -1.45024 1.61569 37 3PX 0.20025 -0.04473 0.11863 0.12752 0.06167 38 3PY -1.47733 0.34591 -0.09193 0.77792 -0.69685 39 3PZ -1.52610 0.35535 0.24519 0.93299 -0.75574 40 4XX 0.15906 -0.09106 -0.05006 -0.03297 0.06509 41 4YY 0.01645 0.05377 0.11038 -0.04131 0.07016 42 4ZZ -0.14691 0.02556 -0.08272 0.04895 -0.12199 43 4XY 0.05665 0.00469 -0.03784 -0.00383 0.00572 44 4XZ 0.00612 0.04431 -0.06804 -0.22492 -0.05978 45 4YZ 0.07186 0.21590 0.19247 0.01734 -0.01244 46 4 C 1S 0.02952 -0.00331 -0.03290 0.00897 0.01358 47 2S 0.22035 -0.22256 -0.14375 0.04881 0.13441 48 2PX 0.16000 -0.04215 0.12136 0.03172 0.01198 49 2PY -0.07381 0.12418 -0.06722 0.03387 -0.08490 50 2PZ -0.06418 0.14726 0.07453 0.04538 0.04675 51 3S -1.45366 0.63971 0.95533 -0.20144 -0.60404 52 3PX 0.14199 -0.17872 -0.41925 -0.83950 0.11174 53 3PY 0.91170 -0.82752 -0.10107 -0.30226 1.17759 54 3PZ 0.18798 -0.32406 -0.00487 0.28534 -0.52199 55 4XX 0.25972 0.03477 -0.02667 0.01457 0.03142 56 4YY -0.07424 0.04955 0.05941 0.04865 0.03552 57 4ZZ -0.16037 -0.04437 -0.05103 -0.05348 -0.03961 58 4XY -0.01383 -0.00721 0.08648 0.19740 -0.08122 59 4XZ 0.20726 0.02883 0.13784 0.17017 -0.02055 60 4YZ 0.05733 0.08263 0.10168 -0.13176 0.21973 61 5 C 1S 0.04443 -0.00307 0.00475 -0.09328 0.04967 62 2S 0.58860 0.01729 -0.08884 -0.80818 0.49648 63 2PX -0.05259 0.02811 -0.02942 -0.01511 -0.06990 64 2PY 0.01573 -0.08486 0.10191 -0.05789 0.04103 65 2PZ 0.14261 -0.03771 0.03344 0.07066 -0.00888 66 3S -1.46647 -0.11916 0.04672 3.41452 -1.40198 67 3PX -0.43752 0.14833 0.06507 -0.36146 0.30785 68 3PY 0.48782 0.22200 -0.06870 -0.50506 0.08552 69 3PZ -1.11403 0.12704 -0.02632 -0.15582 0.42781 70 4XX 0.02316 -0.04638 -0.16625 -0.17663 0.13231 71 4YY -0.01248 -0.10484 0.24175 0.07419 -0.03433 72 4ZZ 0.01700 0.14954 -0.07792 0.05604 -0.06994 73 4XY 0.06727 -0.19789 -0.02055 -0.11619 0.05320 74 4XZ -0.05410 0.04984 0.14090 0.17370 -0.14626 75 4YZ 0.08990 0.17784 0.00846 0.04283 -0.08622 76 6 C 1S -0.04442 -0.00306 0.00447 0.09330 -0.04968 77 2S -0.58852 0.01743 -0.09129 0.80788 -0.49654 78 2PX 0.05253 0.02811 -0.02945 0.01502 0.06989 79 2PY 0.01574 0.08485 -0.10174 -0.05820 0.04107 80 2PZ -0.14258 -0.03768 0.03364 -0.07056 0.00886 81 3S 1.46642 -0.11960 0.05703 -3.41430 1.40227 82 3PX 0.43762 0.14832 0.06395 0.36165 -0.30779 83 3PY 0.48768 -0.22209 0.07026 -0.50486 0.08540 84 3PZ 1.11403 0.12689 -0.02683 0.15568 -0.42759 85 4XX -0.02320 -0.04634 -0.16676 0.17610 -0.13220 86 4YY 0.01252 -0.10482 0.24197 -0.07347 0.03426 87 4ZZ -0.01700 0.14949 -0.07776 -0.05624 0.06993 88 4XY 0.06728 0.19787 0.02088 -0.11613 0.05322 89 4XZ 0.05416 0.04987 0.14141 -0.17331 0.14640 90 4YZ 0.08991 -0.17785 -0.00855 0.04280 -0.08621 91 7 H 1S -0.01043 0.08965 -0.10979 -0.05163 0.24733 92 2S 0.22666 0.25802 -0.05617 -0.10526 0.32048 93 8 H 1S -0.22872 -0.30609 -0.13812 0.17841 -0.13677 94 2S -0.50251 -0.12991 0.03170 0.33456 -0.24294 95 9 H 1S 0.22868 -0.30619 -0.13758 -0.17880 0.13660 96 2S 0.50250 -0.13009 0.03271 -0.33447 0.24273 97 10 H 1S 0.01045 0.08967 -0.10993 0.05130 -0.24725 98 2S -0.22661 0.25809 -0.05650 0.10509 -0.32037 99 11 H 1S -0.06906 0.01233 0.04191 -0.34097 0.26773 100 2S -0.30546 0.05259 -0.02787 -0.33470 0.16463 101 12 H 1S -0.33296 -0.04905 0.00684 0.26117 -0.08968 102 2S -0.42449 -0.06061 -0.00818 0.07668 0.02040 103 13 H 1S 0.06907 0.01236 0.04088 0.34108 -0.26771 104 2S 0.30543 0.05258 -0.02891 0.33460 -0.16462 105 14 H 1S 0.33295 -0.04910 0.00762 -0.26115 0.08954 106 2S 0.42448 -0.06068 -0.00797 -0.07671 -0.02051 107 15 C 1S 0.02016 0.00657 0.02424 0.07400 0.01179 108 2S 0.08463 0.17140 0.13882 0.75551 0.24336 109 2PX -0.03738 0.01864 -0.17151 -0.06903 -0.07365 110 2PY 0.01459 -0.12273 -0.02175 0.01570 -0.05625 111 2PZ 0.00298 -0.02039 0.03817 -0.12342 0.05488 112 3S -0.01148 -0.78897 -0.37240 -3.26925 -0.35250 113 3PX 0.64389 -0.13632 -0.13527 0.45450 1.10579 114 3PY 0.11953 -0.02191 0.05006 0.72338 -0.58863 115 3PZ 0.16566 -0.27629 -0.21280 0.52175 0.08385 116 4XX 0.02758 0.10801 0.03102 -0.01376 -0.05530 117 4YY -0.00471 -0.19541 0.10073 -0.03008 0.01820 118 4ZZ 0.01454 0.06763 -0.11996 0.06577 0.00938 119 4XY 0.18930 0.31870 -0.12261 -0.07082 -0.26525 120 4XZ 0.22198 -0.14921 0.13508 0.24665 0.19144 121 4YZ 0.00832 -0.01201 0.14230 -0.06408 0.09700 122 16 O 1S -0.00781 0.02252 0.03252 -0.02414 -0.02747 123 2S 0.05494 0.26254 0.55786 -0.13115 -0.29464 124 2PX 0.09223 -0.15056 0.05023 0.10577 0.03502 125 2PY 0.00874 -0.06643 -0.01483 -0.00236 -0.10765 126 2PZ 0.07015 0.01237 0.00651 0.02412 0.03235 127 3S 0.12221 -0.95909 -1.74744 0.84336 1.23275 128 3PX 0.08624 0.63498 -0.10838 0.07878 0.19780 129 3PY 0.02049 0.53073 0.44451 -0.19285 0.07546 130 3PZ -0.24378 -0.22621 -0.11846 -0.25100 -0.21056 131 4XX -0.21324 0.10464 0.17477 -0.10500 -0.02169 132 4YY 0.19859 0.05539 0.27141 -0.13922 -0.38462 133 4ZZ 0.02463 0.01836 -0.08697 0.10359 0.16124 134 4XY -0.04083 -0.05383 -0.09636 0.05103 0.24768 135 4XZ -0.06573 -0.02687 -0.03507 0.02224 -0.06833 136 4YZ 0.18298 -0.17046 -0.02359 0.02996 -0.06606 137 17 C 1S 0.00000 -0.04568 -0.05515 -0.00008 0.00001 138 2S 0.00000 -0.44524 -0.76597 -0.00118 0.00000 139 2PX 0.00002 0.10082 -0.12124 -0.00019 -0.00001 140 2PY 0.08074 0.00000 0.00008 -0.04798 -0.10859 141 2PZ -0.00001 -0.12417 -0.02825 -0.00005 -0.00001 142 3S 0.00011 2.37642 2.48207 0.00383 -0.00003 143 3PX -0.00003 0.00913 0.94943 0.00148 -0.00008 144 3PY 0.16179 -0.00001 0.00007 -0.03563 -0.10558 145 3PZ -0.00005 -0.55982 -0.32703 -0.00050 0.00000 146 4XX -0.00001 -0.10675 0.28271 0.00044 -0.00003 147 4YY 0.00002 0.28851 -0.19553 -0.00030 0.00006 148 4ZZ -0.00001 -0.17102 -0.04250 -0.00007 -0.00003 149 4XY -0.03456 -0.00001 -0.00014 0.09143 0.12042 150 4XZ 0.00002 0.12215 -0.23118 -0.00037 0.00005 151 4YZ -0.06573 -0.00001 -0.00016 0.10906 0.06893 152 18 C 1S -0.02017 0.00658 0.02447 -0.07392 -0.01178 153 2S -0.08467 0.17142 0.14114 -0.75510 -0.24381 154 2PX 0.03735 0.01863 -0.17173 0.06851 0.07350 155 2PY 0.01463 0.12273 0.02170 0.01576 -0.05651 156 2PZ -0.00302 -0.02038 0.03779 0.12354 -0.05497 157 3S 0.01147 -0.78895 -0.38244 3.26818 0.35284 158 3PX -0.64380 -0.13628 -0.13377 -0.45494 -1.10549 159 3PY 0.11950 0.02190 -0.05226 0.72322 -0.58827 160 3PZ -0.16562 -0.27626 -0.21107 -0.52239 -0.08354 161 4XX -0.02755 0.10802 0.03097 0.01384 0.05501 162 4YY 0.00462 -0.19541 0.10065 0.03039 -0.01784 163 4ZZ -0.01447 0.06764 -0.11976 -0.06613 -0.00938 164 4XY 0.18923 -0.31870 0.12283 -0.07039 -0.26552 165 4XZ -0.22196 -0.14918 0.13586 -0.24625 -0.19123 166 4YZ 0.00830 0.01200 -0.14210 -0.06450 0.09708 167 19 H 1S 0.05374 -0.00248 0.12386 0.32858 0.17490 168 2S 0.00558 -0.03636 -0.09654 0.45795 0.14143 169 20 H 1S 0.00000 -0.00307 -0.22928 -0.00035 0.00005 170 2S 0.00002 -0.17528 -0.25767 -0.00041 -0.00002 171 21 H 1S -0.00002 -0.26761 -0.23713 -0.00036 -0.00001 172 2S -0.00003 -0.36922 0.04450 0.00008 -0.00004 173 22 H 1S -0.05377 -0.00245 0.12488 -0.32822 -0.17492 174 2S -0.00556 -0.03637 -0.09510 -0.45827 -0.14129 175 23 O 1S 0.00781 0.02252 0.03245 0.02424 0.02745 176 2S -0.05491 0.26256 0.55741 0.13287 0.29477 177 2PX -0.09225 -0.15054 0.05057 -0.10563 -0.03483 178 2PY 0.00875 0.06643 0.01483 -0.00231 -0.10758 179 2PZ -0.07015 0.01238 0.00658 -0.02410 -0.03242 180 3S -0.12229 -0.95911 -1.74471 -0.84879 -1.23268 181 3PX -0.08614 0.63496 -0.10812 -0.07912 -0.19788 182 3PY 0.02043 -0.53074 -0.44390 -0.19423 0.07538 183 3PZ 0.24373 -0.22624 -0.11924 0.25065 0.21056 184 4XX 0.21325 0.10463 0.17441 0.10556 0.02154 185 4YY -0.19859 0.05541 0.27097 0.14006 0.38462 186 4ZZ -0.02462 0.01837 -0.08664 -0.10387 -0.16111 187 4XY -0.04081 0.05383 0.09618 0.05133 0.24757 188 4XZ 0.06572 -0.02689 -0.03501 -0.02236 0.06840 189 4YZ 0.18300 0.17046 0.02347 0.03003 -0.06598 136 137 138 139 140 V V V V V Eigenvalues -- 1.86750 1.92178 1.95442 1.96235 1.96547 1 1 C 1S -0.01687 0.01408 0.04012 0.01913 -0.04206 2 2S -0.17650 -0.29964 0.43692 -0.09396 -0.61265 3 2PX -0.06780 0.08244 -0.27007 0.08440 0.00623 4 2PY 0.00306 -0.12584 0.03044 -0.02348 -0.11699 5 2PZ -0.11332 -0.08766 0.04259 -0.04457 0.04995 6 3S 0.69894 0.22700 -1.50263 -0.24378 1.86530 7 3PX 0.01603 -0.15628 0.23681 -0.01481 0.27788 8 3PY -0.06543 0.34509 0.01500 -0.11582 0.15474 9 3PZ 0.01023 0.03154 0.20029 0.31488 -0.08170 10 4XX -0.12181 -0.16635 0.21126 0.20677 -0.09415 11 4YY -0.00019 -0.04130 -0.10376 -0.00349 0.29953 12 4ZZ 0.11212 0.25319 -0.11860 -0.17185 -0.15578 13 4XY -0.00358 0.02140 0.15977 0.00742 0.05033 14 4XZ -0.14132 0.13762 -0.27043 0.06922 0.02172 15 4YZ -0.01408 -0.08254 0.02935 0.22361 0.06950 16 2 C 1S -0.00267 -0.00673 0.00008 -0.00425 0.01016 17 2S -0.20861 -0.26549 0.14751 0.13704 0.02874 18 2PX 0.00430 -0.03782 0.01297 -0.01517 0.00911 19 2PY -0.00507 -0.02709 -0.00720 0.06208 -0.11458 20 2PZ 0.11186 0.08303 -0.08332 -0.04948 -0.00746 21 3S -0.04889 0.03722 -0.42238 -0.04042 -0.66430 22 3PX 0.01417 0.07857 -0.04166 0.02289 -0.08919 23 3PY 0.23426 0.15654 -0.49680 -0.15363 -0.02573 24 3PZ -0.29393 -0.28187 0.11830 0.12571 0.63030 25 4XX -0.03858 -0.13934 0.04750 -0.07286 -0.01547 26 4YY -0.04816 0.02754 -0.02322 -0.09188 -0.03279 27 4ZZ 0.10586 0.09872 -0.04336 0.14700 0.05805 28 4XY -0.08976 0.06420 0.12718 0.02606 0.00053 29 4XZ 0.01674 0.00979 -0.05149 -0.02321 -0.02332 30 4YZ 0.06285 0.20390 0.00950 0.00884 -0.10637 31 3 C 1S -0.00270 -0.00674 -0.00009 -0.00426 -0.01015 32 2S -0.20856 -0.26550 -0.14749 0.13702 -0.02883 33 2PX 0.00431 -0.03782 -0.01297 -0.01518 -0.00909 34 2PY 0.00498 0.02707 -0.00722 -0.06219 -0.11453 35 2PZ 0.11172 0.08303 0.08331 -0.04948 0.00749 36 3S -0.04702 0.03749 0.42238 -0.03976 0.66433 37 3PX 0.01424 0.07859 0.04167 0.02298 0.08916 38 3PY -0.23502 -0.15662 -0.49675 0.15366 -0.02581 39 3PZ -0.29485 -0.28204 -0.11832 0.12508 -0.63037 40 4XX -0.03852 -0.13934 -0.04752 -0.07284 0.01554 41 4YY -0.04807 0.02756 0.02319 -0.09186 0.03288 42 4ZZ 0.10571 0.09870 0.04342 0.14694 -0.05820 43 4XY 0.08976 -0.06421 0.12718 -0.02608 0.00055 44 4XZ 0.01671 0.00981 0.05149 -0.02323 0.02335 45 4YZ -0.06288 -0.20392 0.00950 -0.00897 -0.10633 46 4 C 1S -0.01685 0.01409 -0.04011 0.01918 0.04204 47 2S -0.17631 -0.29956 -0.43699 -0.09325 0.61276 48 2PX -0.06779 0.08244 0.27008 0.08434 -0.00631 49 2PY -0.00315 0.12583 0.03047 0.02336 -0.11702 50 2PZ -0.11327 -0.08766 -0.04259 -0.04462 -0.04991 51 3S 0.69816 0.22679 1.50261 -0.24598 -1.86507 52 3PX 0.01618 -0.15626 -0.23678 -0.01499 -0.27787 53 3PY 0.06677 -0.34492 0.01500 0.11597 0.15466 54 3PZ 0.00963 0.03147 -0.20023 0.31504 0.08142 55 4XX -0.12177 -0.16637 -0.21121 0.20690 0.09398 56 4YY -0.00016 -0.04132 0.10375 -0.00379 -0.29953 57 4ZZ 0.11207 0.25323 0.11857 -0.17173 0.15592 58 4XY 0.00349 -0.02142 0.15975 -0.00741 0.05035 59 4XZ -0.14136 0.13761 0.27042 0.06914 -0.02179 60 4YZ 0.01433 0.08254 0.02930 -0.22356 0.06966 61 5 C 1S 0.00798 -0.01279 0.02291 -0.01821 -0.01107 62 2S 0.03177 0.42296 0.68680 0.01741 -0.10037 63 2PX 0.00954 -0.05661 -0.15356 0.01013 -0.03915 64 2PY 0.04739 -0.18553 0.08658 -0.08535 -0.06194 65 2PZ 0.01757 0.05161 0.03164 -0.03949 0.00030 66 3S -0.30575 -0.19838 -1.88435 0.31298 0.74498 67 3PX -0.04858 0.22202 0.67799 -0.18368 -0.11271 68 3PY -0.17130 0.39955 0.23622 0.12937 0.35574 69 3PZ -0.17176 -0.15274 0.08089 -0.17993 0.22069 70 4XX -0.11291 -0.00059 -0.17725 0.13519 -0.01528 71 4YY 0.11504 -0.34030 0.01100 -0.25881 0.00542 72 4ZZ -0.02559 0.32420 0.13117 0.10979 0.00586 73 4XY 0.01537 -0.05418 0.20745 0.01560 -0.18041 74 4XZ -0.10631 0.15225 0.15633 -0.02799 0.06150 75 4YZ 0.01172 0.08624 -0.06794 -0.31002 0.03327 76 6 C 1S 0.00792 -0.01279 -0.02291 -0.01820 0.01109 77 2S 0.03121 0.42290 -0.68680 0.01758 0.10033 78 2PX 0.00962 -0.05659 0.15357 0.01015 0.03915 79 2PY -0.04734 0.18553 0.08661 0.08528 -0.06202 80 2PZ 0.01758 0.05163 -0.03165 -0.03947 -0.00028 81 3S -0.30415 -0.19827 1.88438 0.31207 -0.74524 82 3PX -0.04895 0.22198 -0.67805 -0.18349 0.11285 83 3PY 0.17142 -0.39951 0.23619 -0.12899 0.35590 84 3PZ -0.17224 -0.15284 -0.08091 -0.18014 -0.22049 85 4XX -0.11307 -0.00059 0.17729 0.13516 0.01516 86 4YY 0.11509 -0.34028 -0.01105 -0.25886 -0.00520 87 4ZZ -0.02552 0.32418 -0.13116 0.10986 -0.00595 88 4XY -0.01530 0.05418 0.20749 -0.01582 -0.18040 89 4XZ -0.10614 0.15228 -0.15634 -0.02803 -0.06150 90 4YZ -0.01180 -0.08631 -0.06786 0.31002 0.03302 91 7 H 1S -0.09405 0.08516 0.23868 0.02294 -0.38462 92 2S -0.10998 0.06418 0.08140 -0.12900 -0.01819 93 8 H 1S 0.08944 0.13914 -0.03044 -0.07378 -0.12793 94 2S 0.17275 0.12188 -0.13033 -0.09280 -0.10788 95 9 H 1S 0.08960 0.13917 0.03042 -0.07367 0.12798 96 2S 0.17303 0.12193 0.13031 -0.09271 0.10795 97 10 H 1S -0.09432 0.08515 -0.23866 0.02338 0.38459 98 2S -0.11034 0.06414 -0.08143 -0.12897 0.01829 99 11 H 1S 0.00322 -0.16157 0.06081 -0.27167 -0.01517 100 2S -0.00190 -0.02571 0.21587 -0.04901 -0.07344 101 12 H 1S 0.14567 -0.16499 0.04624 0.04093 0.07354 102 2S 0.09113 0.03266 -0.03050 0.04538 0.14951 103 13 H 1S 0.00291 -0.16159 -0.06086 -0.27167 0.01541 104 2S -0.00209 -0.02572 -0.21588 -0.04890 0.07349 105 14 H 1S 0.14577 -0.16499 -0.04622 0.04088 -0.07356 106 2S 0.09110 0.03265 0.03052 0.04521 -0.14955 107 15 C 1S -0.00075 0.00401 -0.02063 -0.01104 -0.00807 108 2S 0.45466 0.12165 -0.61171 0.14230 0.08937 109 2PX 0.14502 -0.15198 -0.17963 0.03275 -0.04849 110 2PY -0.25263 -0.05563 -0.01559 -0.10256 -0.05811 111 2PZ 0.08144 0.05662 -0.07457 -0.01301 0.10577 112 3S -0.46989 -0.12951 1.62837 0.21718 0.22189 113 3PX -0.32337 0.05442 -0.15259 0.14354 0.10233 114 3PY 0.29629 0.12704 -0.91322 0.23664 0.49053 115 3PZ -0.32568 -0.18875 -0.15629 0.12875 -0.63971 116 4XX 0.27105 0.05859 0.07038 -0.00339 -0.06396 117 4YY -0.34291 -0.04251 -0.01529 -0.20456 0.04965 118 4ZZ -0.00539 -0.02223 -0.00572 0.16335 0.00160 119 4XY -0.24680 -0.00596 -0.04653 -0.06901 0.03713 120 4XZ -0.22644 0.12172 0.07890 0.14907 0.03199 121 4YZ 0.06814 0.12056 0.02062 0.04352 0.13471 122 16 O 1S 0.02462 0.00609 0.01733 0.01270 0.01445 123 2S -0.08324 0.16116 0.22281 0.21141 -0.18166 124 2PX -0.19616 0.03197 0.03919 0.02565 0.13987 125 2PY 0.06418 -0.05320 -0.01874 0.04244 0.19782 126 2PZ 0.06622 0.04425 -0.02923 -0.01716 -0.16535 127 3S -0.20882 -0.33033 -0.70230 -0.76674 0.14538 128 3PX 0.15663 -0.12280 -0.17521 0.03799 -0.17729 129 3PY 0.00001 0.11482 0.22802 0.14116 -0.25512 130 3PZ -0.01446 -0.08079 0.07146 -0.03619 0.29716 131 4XX 0.15388 0.09497 0.16827 -0.13382 -0.00573 132 4YY 0.01951 0.05306 0.02451 0.13196 0.09498 133 4ZZ -0.13594 -0.04557 -0.05704 0.11033 -0.12911 134 4XY -0.11465 0.05895 -0.01626 -0.16600 0.12753 135 4XZ -0.07743 0.12658 -0.03469 -0.24286 0.02676 136 4YZ 0.05127 0.09198 -0.23143 -0.02735 -0.16734 137 17 C 1S -0.01779 -0.01704 0.00000 -0.02279 0.00001 138 2S -0.07817 0.02517 -0.00004 -0.41100 0.00018 139 2PX 0.00603 0.05616 0.00000 -0.06273 0.00003 140 2PY -0.00006 -0.00001 -0.02324 -0.00012 -0.29220 141 2PZ -0.00979 0.00379 0.00000 -0.00535 0.00000 142 3S 0.40828 0.34776 0.00014 1.13436 -0.00048 143 3PX 0.21203 0.32075 -0.00001 0.19796 -0.00010 144 3PY -0.00005 0.00000 0.12397 0.00001 0.12304 145 3PZ -0.05003 0.15624 -0.00009 -0.57171 0.00024 146 4XX 0.05433 0.03290 0.00000 0.09598 -0.00005 147 4YY -0.06899 -0.21965 0.00001 0.07413 -0.00003 148 4ZZ 0.01899 0.18047 0.00000 -0.14513 0.00006 149 4XY 0.00006 0.00002 0.10544 0.00013 0.41126 150 4XZ -0.09026 -0.03738 -0.00002 -0.19890 0.00010 151 4YZ 0.00003 0.00000 -0.13019 -0.00013 -0.35003 152 18 C 1S -0.00076 0.00401 0.02062 -0.01104 0.00808 153 2S 0.45443 0.12160 0.61179 0.14209 -0.08950 154 2PX 0.14509 -0.15197 0.17965 0.03274 0.04847 155 2PY 0.25257 0.05562 -0.01555 0.10251 -0.05820 156 2PZ 0.08136 0.05660 0.07457 -0.01313 -0.10577 157 3S -0.46973 -0.12950 -1.62833 0.21732 -0.22207 158 3PX -0.32455 0.05426 0.15261 0.14331 -0.10247 159 3PY -0.29696 -0.12710 -0.91332 -0.23595 0.49072 160 3PZ -0.32570 -0.18868 0.15625 0.12932 0.63960 161 4XX 0.27109 0.05860 -0.07038 -0.00331 0.06395 162 4YY -0.34293 -0.04252 0.01521 -0.20460 -0.04948 163 4ZZ -0.00539 -0.02223 0.00578 0.16333 -0.00172 164 4XY 0.24655 0.00593 -0.04654 0.06905 0.03707 165 4XZ -0.22663 0.12171 -0.07887 0.14908 -0.03213 166 4YZ -0.06805 -0.12053 0.02062 -0.04342 0.13478 167 19 H 1S 0.03497 0.04768 -0.10338 -0.06076 -0.14938 168 2S -0.12780 -0.10131 -0.08438 0.03307 -0.32348 169 20 H 1S -0.08609 -0.28750 0.00001 0.13701 -0.00006 170 2S -0.01611 -0.01240 0.00002 0.03103 -0.00001 171 21 H 1S -0.01722 0.03649 -0.00002 -0.15113 0.00005 172 2S 0.04547 0.08222 -0.00003 -0.12774 0.00005 173 22 H 1S 0.03481 0.04766 0.10335 -0.06064 0.14940 174 2S -0.12791 -0.10129 0.08438 0.03337 0.32345 175 23 O 1S 0.02465 0.00610 -0.01733 0.01270 -0.01446 176 2S -0.08291 0.16123 -0.22275 0.21163 0.18148 177 2PX -0.19619 0.03197 -0.03919 0.02555 -0.13989 178 2PY -0.06429 0.05319 -0.01875 -0.04229 0.19786 179 2PZ 0.06619 0.04425 0.02922 -0.01703 0.16536 180 3S -0.21012 -0.33052 0.70211 -0.76714 -0.14473 181 3PX 0.15641 -0.12284 0.17524 0.03807 0.17728 182 3PY 0.00007 -0.11482 0.22798 -0.14143 -0.25500 183 3PZ -0.01426 -0.08078 -0.07146 -0.03641 -0.29711 184 4XX 0.15391 0.09497 -0.16831 -0.13379 0.00583 185 4YY 0.01990 0.05310 -0.02449 0.13193 -0.09510 186 4ZZ -0.13609 -0.04558 0.05708 0.11041 0.12903 187 4XY 0.11491 -0.05890 -0.01621 0.16610 0.12740 188 4XZ -0.07737 0.12657 0.03465 -0.24288 -0.02653 189 4YZ -0.05134 -0.09199 -0.23143 0.02725 -0.16735 141 142 143 144 145 V V V V V Eigenvalues -- 1.98436 2.02636 2.03304 2.05961 2.06027 1 1 C 1S 0.01666 0.04050 -0.01616 -0.01474 -0.01411 2 2S 0.43884 -0.57830 -0.07034 -0.24106 -0.25701 3 2PX 0.05649 0.00448 0.04847 -0.06119 -0.02638 4 2PY 0.09541 -0.21489 0.02734 -0.05737 -0.04197 5 2PZ -0.02628 -0.00456 0.05299 0.32796 -0.01136 6 3S -1.10917 0.19853 0.48977 1.42900 0.89493 7 3PX -0.06173 0.03443 0.03590 -0.19364 -0.04815 8 3PY 0.25584 0.63002 -0.08417 0.93368 0.34920 9 3PZ -0.20712 -0.03945 -0.24176 -0.73598 0.07548 10 4XX 0.07757 0.22119 -0.01214 0.08149 -0.00085 11 4YY -0.33213 -0.15064 -0.02671 0.10747 0.00922 12 4ZZ 0.18127 0.07030 0.03295 -0.15633 0.02314 13 4XY -0.13554 0.02770 0.09208 -0.07441 -0.05948 14 4XZ 0.05591 -0.03253 0.17359 0.06749 -0.02435 15 4YZ -0.10020 0.02844 0.03513 -0.34694 -0.01771 16 2 C 1S -0.00870 0.01172 0.02553 0.01917 0.02002 17 2S -0.09599 -0.05148 0.21564 0.93265 0.10047 18 2PX 0.00117 -0.01022 -0.02015 0.03520 0.03093 19 2PY 0.12756 0.05032 0.12673 0.01437 0.14181 20 2PZ 0.03026 -0.03253 -0.00668 -0.30997 -0.00772 21 3S 0.49974 -0.09806 -0.21580 -3.59299 -0.43673 22 3PX 0.02167 0.02745 0.01342 -0.17316 -0.09795 23 3PY -0.17078 -0.18108 -0.19352 -2.01568 -0.05816 24 3PZ -0.55046 0.02637 0.13618 1.83870 0.11328 25 4XX 0.08151 0.00346 0.25031 0.02500 0.35614 26 4YY 0.03697 -0.00460 -0.20172 0.05917 -0.26537 27 4ZZ -0.11617 0.04899 0.06794 -0.16961 0.03168 28 4XY -0.04561 -0.03790 0.08221 0.02590 -0.04206 29 4XZ -0.02091 -0.02886 0.02534 0.09277 0.12164 30 4YZ 0.11179 0.33598 -0.02799 -0.03779 0.08894 31 3 C 1S 0.00870 0.01172 0.02552 -0.01943 0.01977 32 2S 0.09601 -0.05152 0.21543 -0.93387 0.08824 33 2PX -0.00118 -0.01023 -0.02015 -0.03561 0.03048 34 2PY 0.12756 -0.05032 -0.12673 0.01620 -0.14161 35 2PZ -0.03026 -0.03252 -0.00662 0.31004 -0.00367 36 3S -0.49979 -0.09784 -0.21497 3.59838 -0.38964 37 3PX -0.02166 0.02749 0.01346 0.17451 -0.09569 38 3PY -0.17083 0.18101 0.19302 -2.01616 0.03178 39 3PZ 0.55046 0.02623 0.13576 -1.84013 0.08919 40 4XX -0.08151 0.00345 0.25031 -0.02966 0.35580 41 4YY -0.03700 -0.00456 -0.20173 -0.05569 -0.26612 42 4ZZ 0.11619 0.04896 0.06798 0.16916 0.03387 43 4XY -0.04561 0.03791 -0.08219 0.02536 0.04240 44 4XZ 0.02090 -0.02885 0.02530 -0.09437 0.12042 45 4YZ 0.11177 -0.33600 0.02797 -0.03662 -0.08943 46 4 C 1S -0.01665 0.04050 -0.01616 0.01493 -0.01392 47 2S -0.43886 -0.57823 -0.07029 0.24446 -0.25383 48 2PX -0.05648 0.00445 0.04848 0.06152 -0.02557 49 2PY 0.09541 0.21487 -0.02735 -0.05790 0.04122 50 2PZ 0.02628 -0.00457 0.05290 -0.32779 -0.01563 51 3S 1.10917 0.19825 0.48948 -1.44065 0.87609 52 3PX 0.06171 0.03448 0.03586 0.19421 -0.04559 53 3PY 0.25585 -0.62990 0.08438 0.93814 -0.33695 54 3PZ 0.20719 -0.03946 -0.24159 0.73506 0.08507 55 4XX -0.07754 0.22120 -0.01217 -0.08148 -0.00191 56 4YY 0.33213 -0.15068 -0.02672 -0.10752 0.00781 57 4ZZ -0.18130 0.07032 0.03299 0.15596 0.02517 58 4XY -0.13554 -0.02772 -0.09208 -0.07516 0.05851 59 4XZ -0.05591 -0.03253 0.17357 -0.06721 -0.02523 60 4YZ -0.10018 -0.02848 -0.03520 -0.34717 0.01317 61 5 C 1S -0.01134 0.02289 -0.00446 0.02952 0.00210 62 2S -0.28377 -0.19139 0.17564 0.59425 0.06938 63 2PX 0.07266 0.07069 -0.01970 -0.12953 0.01933 64 2PY 0.03528 0.04232 -0.02189 0.00821 -0.01719 65 2PZ -0.00386 -0.02362 0.00839 0.10247 -0.01833 66 3S 0.75274 -0.19770 -0.30818 -1.10677 -0.27810 67 3PX -0.34352 -0.08768 0.20664 -0.05817 0.09794 68 3PY -0.56947 -0.02848 -0.03723 0.45605 -0.00054 69 3PZ -0.21615 0.01457 0.08407 -0.68635 0.02393 70 4XX 0.07112 0.07448 0.01901 0.03571 0.00791 71 4YY -0.00226 0.21367 -0.07003 0.01105 -0.02564 72 4ZZ -0.03956 -0.24354 0.01336 -0.08556 0.00639 73 4XY 0.15023 -0.24376 0.07035 -0.07449 -0.00641 74 4XZ -0.14085 -0.16536 0.20299 0.10236 0.03534 75 4YZ 0.00036 0.10005 0.03385 -0.19844 0.04279 76 6 C 1S 0.01134 0.02289 -0.00446 -0.02955 0.00171 77 2S 0.28377 -0.19136 0.17553 -0.59514 0.06159 78 2PX -0.07266 0.07069 -0.01967 0.12926 0.02102 79 2PY 0.03528 -0.04232 0.02188 0.00799 0.01730 80 2PZ 0.00386 -0.02364 0.00837 -0.10223 -0.01967 81 3S -0.75271 -0.19786 -0.30807 1.11038 -0.26357 82 3PX 0.34351 -0.08758 0.20666 0.05686 0.09870 83 3PY -0.56950 0.02847 0.03731 0.45596 0.00650 84 3PZ 0.21608 0.01471 0.08419 0.68603 0.03291 85 4XX -0.07110 0.07448 0.01901 -0.03581 0.00745 86 4YY 0.00224 0.21370 -0.07004 -0.01066 -0.02578 87 4ZZ 0.03956 -0.24355 0.01337 0.08543 0.00750 88 4XY 0.15020 0.24375 -0.07040 -0.07457 0.00543 89 4XZ 0.14086 -0.16534 0.20293 -0.10285 0.03400 90 4YZ 0.00039 -0.09999 -0.03391 -0.19786 -0.04538 91 7 H 1S 0.41400 0.25362 -0.06009 -0.01589 -0.02804 92 2S 0.08420 0.18147 -0.04785 0.22186 0.04600 93 8 H 1S 0.13145 0.19234 -0.01044 -0.16288 0.15398 94 2S 0.04972 -0.08665 -0.03089 -0.68253 -0.03394 95 9 H 1S -0.13144 0.19235 -0.01040 0.16084 0.15610 96 2S -0.04972 -0.08661 -0.03073 0.68291 -0.02501 97 10 H 1S -0.41401 0.25365 -0.06010 0.01624 -0.02783 98 2S -0.08422 0.18144 -0.04790 -0.22244 0.04310 99 11 H 1S -0.07407 0.19299 0.03736 -0.02813 0.03677 100 2S -0.02843 -0.00572 0.09587 -0.16466 0.05841 101 12 H 1S -0.05176 0.18485 -0.15055 -0.19617 -0.03554 102 2S -0.13411 0.01707 -0.01196 -0.13159 0.01739 103 13 H 1S 0.07404 0.19302 0.03737 0.02765 0.03713 104 2S 0.02843 -0.00567 0.09591 0.16388 0.06056 105 14 H 1S 0.05176 0.18487 -0.15053 0.19663 -0.03296 106 2S 0.13411 0.01710 -0.01193 0.13134 0.01912 107 15 C 1S -0.01368 0.01402 0.02099 -0.00915 -0.00135 108 2S 0.18253 0.00527 -0.33672 0.32492 0.16349 109 2PX 0.04068 -0.06995 0.10286 0.14135 -0.06500 110 2PY 0.05959 -0.00698 0.10372 -0.05022 -0.03146 111 2PZ 0.03445 -0.00103 -0.11781 0.11778 0.06660 112 3S 0.01945 -0.28147 -0.51170 0.11990 -0.25324 113 3PX -0.30462 0.07278 0.01665 0.83077 -0.10676 114 3PY -0.37071 0.06388 -0.57596 0.01160 0.09380 115 3PZ 0.31083 0.11837 0.51728 -0.13935 -0.45463 116 4XX -0.00329 0.05659 0.16289 -0.07376 0.04867 117 4YY 0.08813 0.04251 0.14652 0.09026 0.04067 118 4ZZ -0.09541 -0.05953 -0.28787 -0.10487 -0.13033 119 4XY -0.07244 0.17649 -0.04322 -0.00076 -0.02393 120 4XZ 0.05013 0.10052 -0.06881 -0.03410 0.06103 121 4YZ -0.19006 0.25729 0.26678 -0.08577 -0.11239 122 16 O 1S 0.02105 -0.00021 -0.00138 -0.01359 -0.00392 123 2S -0.10503 0.12697 -0.42541 -0.12585 0.14731 124 2PX 0.11581 0.03096 -0.08614 0.02456 -0.11145 125 2PY 0.20147 -0.02048 0.06312 -0.04437 -0.05994 126 2PZ -0.07164 0.02247 0.04178 0.05973 -0.07584 127 3S -0.19734 -0.31892 0.88605 0.63736 -0.20343 128 3PX -0.16814 0.04216 0.16740 0.13940 0.32325 129 3PY -0.14637 0.14426 -0.13108 0.00860 0.08981 130 3PZ 0.04938 -0.15112 -0.14385 -0.18330 0.31698 131 4XX -0.15057 -0.08291 0.03188 -0.10610 -0.03919 132 4YY 0.22367 0.08526 -0.10450 -0.12328 -0.06556 133 4ZZ -0.04602 0.01856 -0.09390 0.14172 0.15132 134 4XY 0.06444 -0.00479 0.05691 0.07185 -0.25450 135 4XZ -0.07833 -0.07708 -0.16773 -0.22361 0.20498 136 4YZ -0.00548 0.01841 -0.04394 0.01209 -0.20869 137 17 C 1S 0.00000 -0.01378 0.03822 0.00016 -0.02434 138 2S -0.00004 -0.17907 0.09685 0.00002 0.00413 139 2PX -0.00001 -0.01472 -0.06678 -0.00003 0.00744 140 2PY -0.17726 -0.00001 -0.00001 -0.04961 -0.00032 141 2PZ 0.00000 -0.00525 0.04123 0.00069 -0.10606 142 3S 0.00009 0.67448 -0.86104 -0.00316 0.48176 143 3PX 0.00004 0.20621 -0.24295 0.00440 -0.67058 144 3PY 0.23368 0.00000 0.00000 -0.04946 -0.00033 145 3PZ -0.00003 -0.14425 0.02153 0.00442 -0.66203 146 4XX 0.00002 -0.01220 -0.02289 -0.00317 0.48343 147 4YY -0.00001 0.07582 0.31067 0.00200 -0.31520 148 4ZZ -0.00001 -0.05983 -0.28158 0.00104 -0.14908 149 4XY 0.34722 0.00000 0.00000 -0.08651 -0.00056 150 4XZ -0.00002 -0.00639 -0.04049 -0.00104 0.16813 151 4YZ -0.32778 -0.00001 -0.00002 -0.05759 -0.00037 152 18 C 1S 0.01368 0.01402 0.02099 0.00916 -0.00123 153 2S -0.18251 0.00519 -0.33679 -0.32698 0.15926 154 2PX -0.04070 -0.06998 0.10283 -0.14050 -0.06685 155 2PY 0.05960 0.00697 -0.10372 -0.05061 0.03079 156 2PZ -0.03444 -0.00104 -0.11785 -0.11862 0.06507 157 3S -0.01943 -0.28133 -0.51170 -0.11641 -0.25483 158 3PX 0.30466 0.07278 0.01655 -0.82934 -0.11768 159 3PY -0.37073 -0.06387 0.57597 0.01271 -0.09365 160 3PZ -0.31087 0.11827 0.51746 0.14521 -0.45286 161 4XX 0.00328 0.05659 0.16291 0.07310 0.04961 162 4YY -0.08812 0.04251 0.14652 -0.09083 0.03949 163 4ZZ 0.09541 -0.05952 -0.28788 0.10661 -0.12894 164 4XY -0.07242 -0.17651 0.04321 -0.00108 0.02392 165 4XZ -0.05009 0.10052 -0.06881 0.03328 0.06146 166 4YZ -0.19007 -0.25729 -0.26679 -0.08716 0.11126 167 19 H 1S 0.05206 0.19344 0.46896 -0.00788 -0.05503 168 2S 0.20867 0.04910 0.26290 0.00121 -0.18009 169 20 H 1S 0.00001 -0.05078 0.31617 -0.00163 0.23574 170 2S 0.00000 0.00328 0.07616 -0.00123 0.18748 171 21 H 1S -0.00001 -0.03973 0.10606 0.00408 -0.62427 172 2S 0.00000 -0.02602 0.01242 0.00177 -0.26651 173 22 H 1S -0.05206 0.19339 0.46901 0.00849 -0.05494 174 2S -0.20869 0.04907 0.26294 0.00110 -0.18012 175 23 O 1S -0.02105 -0.00021 -0.00138 0.01364 -0.00374 176 2S 0.10506 0.12701 -0.42540 0.12400 0.14895 177 2PX -0.11580 0.03096 -0.08615 -0.02310 -0.11176 178 2PY 0.20146 0.02048 -0.06313 -0.04512 0.05935 179 2PZ 0.07164 0.02247 0.04178 -0.05872 -0.07663 180 3S 0.19725 -0.31899 0.88596 -0.63476 -0.21176 181 3PX 0.16812 0.04214 0.16738 -0.14366 0.32139 182 3PY -0.14638 -0.14426 0.13108 0.00975 -0.08967 183 3PZ -0.04938 -0.15110 -0.14385 0.17916 0.31938 184 4XX 0.15056 -0.08291 0.03189 0.10664 -0.03779 185 4YY -0.22365 0.08529 -0.10449 0.12414 -0.06393 186 4ZZ 0.04602 0.01854 -0.09391 -0.14372 0.14944 187 4XY 0.06447 0.00481 -0.05690 0.06851 0.25542 188 4XZ 0.07830 -0.07705 -0.16769 0.22097 0.20789 189 4YZ -0.00547 -0.01842 0.04393 0.00930 0.20885 146 147 148 149 150 V V V V V Eigenvalues -- 2.10102 2.10363 2.13484 2.20943 2.21951 1 1 C 1S -0.01783 -0.00221 -0.00547 -0.01205 -0.06736 2 2S -0.01785 0.05045 -0.06131 0.64695 -0.65330 3 2PX -0.02912 -0.06966 -0.00502 -0.08522 -0.00619 4 2PY 0.01033 0.03436 -0.02641 0.23416 -0.03846 5 2PZ 0.02213 0.00156 -0.04290 -0.19564 -0.04470 6 3S 0.45017 -0.16403 0.20762 -0.47375 2.77027 7 3PX 0.24553 0.22065 -0.06981 -0.57605 -0.30626 8 3PY 0.25873 -0.04641 0.23124 -1.28019 1.07259 9 3PZ 0.01557 -0.37208 -0.11401 0.15833 0.33446 10 4XX 0.03030 0.01772 -0.08887 -0.12075 0.07826 11 4YY -0.00894 -0.18714 -0.01425 0.15627 0.07287 12 4ZZ -0.02931 0.13745 0.12128 -0.16087 -0.09068 13 4XY 0.14944 0.19621 -0.09766 -0.20928 -0.01611 14 4XZ 0.16776 0.11047 -0.06414 -0.10414 0.03749 15 4YZ 0.05023 0.02933 -0.13349 -0.08495 0.03236 16 2 C 1S 0.00208 -0.00038 -0.01779 -0.02999 0.04132 17 2S -0.02866 -0.00725 -0.40809 -0.35773 0.50789 18 2PX -0.02652 -0.02933 0.02892 -0.02069 -0.05913 19 2PY -0.02631 0.06538 -0.12608 0.03591 0.16886 20 2PZ -0.05320 0.02155 0.07852 0.00790 -0.05222 21 3S -0.10693 0.10994 0.27826 2.92604 -1.53191 22 3PX -0.02924 0.04969 -0.03484 0.39402 0.05454 23 3PY 0.03636 -0.24996 0.27152 1.77310 -0.00883 24 3PZ 0.19045 -0.20479 -0.28472 -1.24096 0.72285 25 4XX 0.09004 -0.03188 -0.08658 0.20325 0.41792 26 4YY 0.11645 0.02005 0.17204 0.05881 -0.18114 27 4ZZ -0.23941 0.00655 -0.10319 -0.19859 -0.20537 28 4XY 0.06772 -0.06410 -0.04712 0.11533 -0.02747 29 4XZ 0.13778 0.13668 0.01457 -0.25428 0.09245 30 4YZ 0.06622 0.08851 0.06034 -0.08022 0.14786 31 3 C 1S 0.00207 0.00037 -0.01779 0.02999 0.04133 32 2S -0.02872 0.00718 -0.40829 0.35767 0.50815 33 2PX -0.02652 0.02933 0.02892 0.02069 -0.05913 34 2PY 0.02631 0.06541 0.12608 0.03593 -0.16886 35 2PZ -0.05320 -0.02153 0.07858 -0.00790 -0.05228 36 3S -0.10647 -0.10983 0.27899 -2.92589 -1.53320 37 3PX -0.02921 -0.04968 -0.03483 -0.39412 0.05456 38 3PY -0.03662 -0.24997 -0.27186 1.77301 0.00950 39 3PZ 0.19023 0.20472 -0.28514 1.24102 0.72353 40 4XX 0.09006 0.03182 -0.08657 -0.20329 0.41780 41 4YY 0.11646 -0.02002 0.17204 -0.05876 -0.18113 42 4ZZ -0.23943 -0.00652 -0.10318 0.19858 -0.20533 43 4XY -0.06773 -0.06409 0.04712 0.11531 0.02752 44 4XZ 0.13777 -0.13670 0.01460 0.25431 0.09233 45 4YZ -0.06618 0.08850 -0.06034 -0.08021 -0.14789 46 4 C 1S -0.01783 0.00221 -0.00546 0.01206 -0.06735 47 2S -0.01777 -0.05049 -0.06125 -0.64688 -0.65357 48 2PX -0.02911 0.06966 -0.00500 0.08521 -0.00618 49 2PY -0.01036 0.03438 0.02640 0.23414 0.03855 50 2PZ 0.02211 -0.00156 -0.04295 0.19567 -0.04462 51 3S 0.45004 0.16395 0.20730 0.47350 2.77066 52 3PX 0.24553 -0.22064 -0.06969 0.57619 -0.30632 53 3PY -0.25852 -0.04647 -0.23107 -1.28009 -1.07311 54 3PZ 0.01553 0.37202 -0.11395 -0.15843 0.33435 55 4XX 0.03027 -0.01770 -0.08889 0.12075 0.07836 56 4YY -0.00890 0.18712 -0.01430 -0.15628 0.07282 57 4ZZ -0.02933 -0.13743 0.12133 0.16086 -0.09067 58 4XY -0.14944 0.19620 0.09765 -0.20930 0.01615 59 4XZ 0.16775 -0.11046 -0.06415 0.10413 0.03747 60 4YZ -0.05020 0.02936 0.13342 -0.08497 -0.03235 61 5 C 1S 0.01002 0.00391 0.00927 0.00078 0.01507 62 2S 0.01678 0.14379 0.11002 -0.45289 0.00016 63 2PX -0.01459 -0.06344 -0.00047 0.15784 0.09136 64 2PY 0.02999 -0.01146 -0.02087 0.02939 -0.00934 65 2PZ -0.08150 -0.03919 0.02379 -0.11109 -0.06048 66 3S -0.34163 -0.18990 -0.23158 0.00970 -0.54541 67 3PX -0.02469 0.28481 0.09845 0.02459 0.28160 68 3PY -0.05959 0.12288 0.06121 -0.02227 0.03105 69 3PZ -0.37509 0.70103 -0.14720 0.49721 -0.06933 70 4XX -0.40161 0.21829 -0.14163 0.25890 -0.08575 71 4YY 0.10671 0.04526 0.01499 -0.11958 0.06340 72 4ZZ 0.30885 -0.27354 0.13905 -0.05189 0.05971 73 4XY -0.22757 -0.10260 -0.02737 0.03146 -0.04261 74 4XZ -0.19820 0.14704 -0.03755 -0.00289 0.22794 75 4YZ -0.36249 -0.40557 0.02740 -0.18348 0.02423 76 6 C 1S 0.01002 -0.00391 0.00926 -0.00078 0.01507 77 2S 0.01671 -0.14379 0.10989 0.45289 0.00014 78 2PX -0.01456 0.06344 -0.00045 -0.15784 0.09135 79 2PY -0.02997 -0.01146 0.02087 0.02937 0.00931 80 2PZ -0.08152 0.03919 0.02378 0.11109 -0.06044 81 3S -0.34158 0.18987 -0.23126 -0.00970 -0.54509 82 3PX -0.02474 -0.28483 0.09844 -0.02462 0.28152 83 3PY 0.05960 0.12293 -0.06111 -0.02221 -0.03087 84 3PZ -0.37501 -0.70101 -0.14706 -0.49724 -0.06975 85 4XX -0.40160 -0.21829 -0.14164 -0.25893 -0.08583 86 4YY 0.10665 -0.04519 0.01500 0.11961 0.06340 87 4ZZ 0.30890 0.27347 0.13906 0.05189 0.05980 88 4XY 0.22760 -0.10256 0.02739 0.03147 0.04253 89 4XZ -0.19817 -0.14705 -0.03754 0.00289 0.22806 90 4YZ 0.36247 -0.40562 -0.02745 -0.18344 -0.02427 91 7 H 1S 0.00883 0.12893 0.03019 -0.32502 -0.11708 92 2S 0.11418 -0.03573 0.10799 -0.32315 0.18420 93 8 H 1S 0.11671 0.04531 0.08199 0.17168 0.26503 94 2S -0.12562 -0.01976 0.11439 0.52896 -0.15065 95 9 H 1S 0.11673 -0.04533 0.08204 -0.17170 0.26493 96 2S -0.12554 0.01977 0.11452 -0.52896 -0.15089 97 10 H 1S 0.00878 -0.12889 0.03021 0.32504 -0.11698 98 2S 0.11413 0.03573 0.10796 0.32315 0.18430 99 11 H 1S -0.39143 0.19772 -0.05407 0.04638 0.02328 100 2S 0.01586 0.20939 -0.05977 0.18693 0.04739 101 12 H 1S 0.42407 0.11524 0.05802 0.12440 -0.06673 102 2S 0.02917 0.21528 0.04279 0.11583 0.02454 103 13 H 1S -0.39143 -0.19770 -0.05407 -0.04642 0.02315 104 2S 0.01588 -0.20939 -0.05975 -0.18693 0.04727 105 14 H 1S 0.42407 -0.11521 0.05806 -0.12436 -0.06671 106 2S 0.02919 -0.21528 0.04283 -0.11583 0.02443 107 15 C 1S 0.01139 -0.02130 0.02120 -0.04398 0.02188 108 2S -0.20598 -0.19560 0.31508 -0.44947 0.50888 109 2PX -0.00441 -0.09985 -0.06188 -0.13951 -0.15149 110 2PY 0.04154 0.05250 -0.07720 -0.10060 -0.12535 111 2PZ -0.06205 0.08733 0.06129 -0.12919 0.01247 112 3S -0.00839 0.74271 -0.59693 1.52230 -1.14346 113 3PX -0.15213 0.33462 0.09765 -0.19845 -0.17168 114 3PY -0.13522 0.25125 0.18586 -0.22607 0.22126 115 3PZ 0.11809 -0.87629 -0.43628 1.52878 -0.71060 116 4XX 0.09102 -0.19715 -0.11296 -0.01180 -0.15451 117 4YY 0.05731 -0.00388 0.07378 0.09830 -0.07490 118 4ZZ -0.06983 0.24203 0.04635 -0.06842 0.17769 119 4XY -0.00381 0.05399 -0.00773 0.09348 0.01245 120 4XZ -0.03850 0.06857 0.00632 0.18412 -0.16220 121 4YZ -0.01517 0.11616 0.03651 0.17822 -0.13520 122 16 O 1S -0.00237 -0.00456 0.00352 0.00666 0.01290 123 2S -0.07426 0.15916 -0.36265 0.32718 0.15426 124 2PX -0.06280 0.11239 0.04724 0.08148 0.10113 125 2PY -0.03164 0.00713 0.12826 -0.05952 0.06419 126 2PZ 0.00785 -0.04912 -0.15327 0.02278 -0.00719 127 3S 0.19940 -0.11107 0.74195 -1.01836 -0.59507 128 3PX 0.07918 -0.17136 0.11281 -0.46264 -0.08692 129 3PY 0.00938 -0.07080 -0.26981 0.20137 0.14810 130 3PZ 0.04768 0.13025 0.32975 -0.09389 -0.19288 131 4XX 0.07116 -0.05934 -0.12570 -0.05860 0.04563 132 4YY -0.04675 0.16617 -0.11933 0.03800 0.11506 133 4ZZ -0.05737 -0.05809 0.17042 0.12290 -0.09324 134 4XY 0.02686 -0.03495 -0.05132 0.06536 0.06598 135 4XZ 0.07680 0.10369 0.05495 -0.11096 0.02971 136 4YZ -0.02007 0.10860 -0.23212 0.03419 0.00775 137 17 C 1S 0.01010 0.00000 0.01423 0.00000 -0.03678 138 2S 0.19220 0.00000 -0.14252 0.00006 -0.59927 139 2PX 0.03865 0.00001 -0.07226 0.00001 -0.11638 140 2PY 0.00000 0.02565 -0.00001 0.05681 -0.00001 141 2PZ -0.00350 0.00000 0.03909 0.00000 -0.00174 142 3S -0.39726 0.00005 -0.48960 -0.00012 1.42749 143 3PX -0.30548 -0.00003 -0.22652 -0.00014 1.44819 144 3PY 0.00000 -0.02826 -0.00001 -0.05223 0.00001 145 3PZ 0.06092 -0.00004 -0.62178 -0.00001 0.28003 146 4XX 0.00353 0.00001 0.05432 0.00002 -0.36947 147 4YY -0.02211 -0.00001 0.22978 -0.00001 0.18490 148 4ZZ 0.01039 -0.00001 -0.33288 -0.00001 0.21427 149 4XY 0.00000 0.08824 -0.00002 0.04600 -0.00009 150 4XZ 0.15035 0.00000 -0.63507 0.00004 -0.31285 151 4YZ 0.00000 0.11993 -0.00002 0.08225 -0.00008 152 18 C 1S 0.01139 0.02130 0.02121 0.04398 0.02188 153 2S -0.20599 0.19560 0.31506 0.44936 0.50920 154 2PX -0.00443 0.09984 -0.06189 0.13954 -0.15142 155 2PY -0.04153 0.05251 0.07718 -0.10064 0.12537 156 2PZ -0.06207 -0.08733 0.06127 0.12917 0.01253 157 3S -0.00844 -0.74268 -0.59710 -1.52216 -1.14391 158 3PX -0.15212 -0.33462 0.09749 0.19842 -0.17185 159 3PY 0.13516 0.25118 -0.18589 -0.22596 -0.22130 160 3PZ 0.11818 0.87630 -0.43632 -1.52866 -0.71070 161 4XX 0.09100 0.19717 -0.11295 0.01182 -0.15454 162 4YY 0.05731 0.00388 0.07377 -0.09827 -0.07484 163 4ZZ -0.06983 -0.24203 0.04637 0.06840 0.17760 164 4XY 0.00380 0.05398 0.00774 0.09350 -0.01243 165 4XZ -0.03848 -0.06856 0.00633 -0.18411 -0.16229 166 4YZ 0.01517 0.11614 -0.03651 0.17817 0.13512 167 19 H 1S 0.09130 -0.38903 -0.03600 0.24327 -0.20397 168 2S 0.01816 -0.35253 -0.11748 0.36220 -0.08956 169 20 H 1S 0.00411 0.00001 0.63962 0.00003 -0.42299 170 2S 0.06523 0.00001 0.10283 0.00002 -0.24864 171 21 H 1S -0.04974 -0.00003 0.12772 -0.00004 0.43575 172 2S -0.05044 -0.00002 -0.16328 -0.00004 0.34396 173 22 H 1S 0.09131 0.38904 -0.03600 -0.24321 -0.20386 174 2S 0.01819 0.35252 -0.11748 -0.36218 -0.08959 175 23 O 1S -0.00237 0.00456 0.00352 -0.00666 0.01290 176 2S -0.07424 -0.15912 -0.36263 -0.32722 0.15422 177 2PX -0.06278 -0.11239 0.04724 -0.08151 0.10112 178 2PY 0.03165 0.00714 -0.12827 -0.05950 -0.06420 179 2PZ 0.00784 0.04911 -0.15328 -0.02277 -0.00717 180 3S 0.19937 0.11097 0.74188 1.01848 -0.59499 181 3PX 0.07915 0.17136 0.11279 0.46269 -0.08690 182 3PY -0.00939 -0.07082 0.26984 0.20138 -0.14809 183 3PZ 0.04768 -0.13023 0.32977 0.09389 -0.19292 184 4XX 0.07116 0.05931 -0.12568 0.05859 0.04569 185 4YY -0.04676 -0.16616 -0.11929 -0.03802 0.11507 186 4ZZ -0.05735 0.05811 0.17037 -0.12289 -0.09331 187 4XY -0.02686 -0.03492 0.05134 0.06538 -0.06607 188 4XZ 0.07679 -0.10368 0.05499 0.11094 0.02975 189 4YZ 0.02008 0.10862 0.23211 0.03418 -0.00786 151 152 153 154 155 V V V V V Eigenvalues -- 2.22763 2.24034 2.27063 2.28972 2.30037 1 1 C 1S -0.00753 -0.02119 -0.03563 0.00915 0.00088 2 2S 0.40726 -0.00145 -0.15911 0.21176 -0.42001 3 2PX -0.04246 0.05809 0.07167 0.00447 0.05355 4 2PY 0.11597 0.03751 0.02725 0.03071 -0.13409 5 2PZ -0.13825 0.15714 -0.07568 0.01124 -0.03744 6 3S -0.72740 0.51038 0.95727 -0.68443 0.18298 7 3PX 0.09856 0.27762 -0.04447 0.64574 0.01856 8 3PY -0.79952 0.23669 0.43127 -0.19979 0.54506 9 3PZ 0.18346 -0.19156 0.10993 -0.01462 -0.20338 10 4XX -0.19328 0.08993 0.08194 -0.12266 0.00574 11 4YY 0.10125 0.04249 0.02417 -0.01650 -0.11554 12 4ZZ -0.00003 -0.15657 -0.07698 0.10911 0.18801 13 4XY 0.08958 0.05676 -0.06510 0.46979 -0.16146 14 4XZ 0.05773 0.06403 -0.13063 0.19805 -0.11482 15 4YZ -0.00078 0.02075 0.09393 -0.00561 0.05994 16 2 C 1S -0.01095 0.02973 0.00212 0.00027 0.00255 17 2S -0.40138 0.29904 -0.33344 -0.06259 -0.23690 18 2PX 0.01848 -0.00587 0.01918 -0.03306 0.01893 19 2PY 0.00728 -0.11866 -0.14106 -0.01970 0.04551 20 2PZ 0.08011 -0.08528 0.06231 0.00766 0.13718 21 3S 2.13611 -1.81414 -0.23728 0.23879 0.08068 22 3PX -0.11582 -0.07203 0.01030 -0.14171 0.18252 23 3PY 1.24434 -0.91028 0.33525 -0.02585 -0.18550 24 3PZ -1.10597 0.74116 0.03093 -0.09614 -0.26565 25 4XX 0.10911 0.17420 0.03019 -0.08783 -0.04855 26 4YY 0.01666 -0.09815 0.32473 0.03369 0.00925 27 4ZZ -0.02869 -0.07843 -0.35273 0.07451 0.08348 28 4XY 0.06357 -0.12561 -0.04602 0.12693 0.12596 29 4XZ 0.34867 -0.03579 -0.06132 0.27733 -0.25882 30 4YZ -0.03624 -0.14881 0.13885 -0.04455 0.16006 31 3 C 1S 0.01093 -0.02974 0.00212 0.00027 -0.00255 32 2S 0.40107 -0.29912 -0.33341 -0.06267 0.23691 33 2PX -0.01846 0.00588 0.01917 -0.03306 -0.01894 34 2PY 0.00739 -0.11863 0.14107 0.01969 0.04551 35 2PZ -0.08006 0.08528 0.06229 0.00772 -0.13719 36 3S -2.13533 1.81431 -0.23727 0.23857 -0.08052 37 3PX 0.11575 0.07205 0.01030 -0.14166 -0.18258 38 3PY 1.24422 -0.91023 -0.33530 0.02601 -0.18545 39 3PZ 1.10564 -0.74127 0.03092 -0.09612 0.26560 40 4XX -0.10932 -0.17423 0.03023 -0.08783 0.04850 41 4YY -0.01654 0.09821 0.32474 0.03368 -0.00929 42 4ZZ 0.02876 0.07840 -0.35278 0.07454 -0.08339 43 4XY 0.06358 -0.12563 0.04603 -0.12699 0.12589 44 4XZ -0.34871 0.03579 -0.06128 0.27721 0.25892 45 4YZ -0.03619 -0.14880 -0.13876 0.04451 0.16011 46 4 C 1S 0.00756 0.02119 -0.03563 0.00914 -0.00087 47 2S -0.40696 0.00152 -0.15902 0.21151 0.42014 48 2PX 0.04245 -0.05808 0.07167 0.00449 -0.05355 49 2PY 0.11594 0.03751 -0.02727 -0.03065 -0.13410 50 2PZ 0.13827 -0.15713 -0.07568 0.01124 0.03745 51 3S 0.72613 -0.51065 0.95722 -0.68399 -0.18343 52 3PX -0.09838 -0.27756 -0.04445 0.64578 -0.01832 53 3PY -0.79901 0.23676 -0.43114 0.19941 0.54519 54 3PZ -0.18371 0.19152 0.10994 -0.01471 0.20338 55 4XX 0.19323 -0.08995 0.08195 -0.12264 -0.00581 56 4YY -0.10130 -0.04249 0.02421 -0.01656 0.11553 57 4ZZ 0.00010 0.15658 -0.07704 0.10918 -0.18795 58 4XY 0.08960 0.05673 0.06511 -0.46975 -0.16166 59 4XZ -0.05775 -0.06403 -0.13060 0.19796 0.11489 60 4YZ -0.00078 0.02073 -0.09392 0.00557 0.05998 61 5 C 1S 0.01605 -0.00847 0.01553 0.01209 -0.00392 62 2S 0.21943 -0.14137 0.16821 -0.16599 -0.20953 63 2PX 0.00265 0.00858 0.05565 0.02646 -0.02108 64 2PY -0.06127 0.00190 -0.06301 0.08078 0.04421 65 2PZ -0.05593 0.03039 0.00751 -0.01191 -0.03246 66 3S -1.07438 0.66362 -0.44604 -0.10372 0.75141 67 3PX 0.30965 -0.49260 0.26225 0.03271 0.07467 68 3PY 0.40467 -0.03711 0.08157 -0.15078 -0.13122 69 3PZ 0.54689 -0.20774 -0.19452 0.00032 0.09816 70 4XX 0.06445 0.01114 -0.05741 0.03032 -0.00215 71 4YY 0.04268 -0.01131 -0.02603 0.20470 -0.07577 72 4ZZ -0.15661 0.02586 0.09599 -0.17535 0.14212 73 4XY -0.13092 0.21747 0.08713 -0.01868 -0.23461 74 4XZ -0.14461 -0.22891 0.30981 0.18073 0.14685 75 4YZ 0.02938 0.12318 0.00743 0.05818 -0.23152 76 6 C 1S -0.01606 0.00847 0.01553 0.01208 0.00393 77 2S -0.21938 0.14136 0.16819 -0.16610 0.20946 78 2PX -0.00269 -0.00859 0.05567 0.02644 0.02108 79 2PY -0.06127 0.00189 0.06301 -0.08079 0.04418 80 2PZ 0.05595 -0.03039 0.00751 -0.01192 0.03246 81 3S 1.07455 -0.66360 -0.44609 -0.10315 -0.75139 82 3PX -0.30977 0.49260 0.26223 0.03262 -0.07468 83 3PY 0.40472 -0.03711 -0.08158 0.15087 -0.13115 84 3PZ -0.54685 0.20774 -0.19450 0.00037 -0.09813 85 4XX -0.06443 -0.01114 -0.05738 0.03034 0.00216 86 4YY -0.04273 0.01131 -0.02603 0.20469 0.07587 87 4ZZ 0.15661 -0.02586 0.09597 -0.17533 -0.14222 88 4XY -0.13094 0.21744 -0.08720 0.01872 -0.23458 89 4XZ 0.14449 0.22893 0.30977 0.18076 -0.14685 90 4YZ 0.02938 0.12319 -0.00747 -0.05806 -0.23153 91 7 H 1S -0.17011 -0.03828 -0.01024 0.03341 0.16407 92 2S -0.15059 0.05027 0.12308 -0.02244 0.12650 93 8 H 1S 0.15189 -0.07882 0.19793 -0.06025 0.03345 94 2S 0.42507 -0.24698 0.01673 0.01521 0.02521 95 9 H 1S -0.15200 0.07881 0.19793 -0.06025 -0.03350 96 2S -0.42497 0.24698 0.01674 0.01518 -0.02521 97 10 H 1S 0.17018 0.03829 -0.01028 0.03347 -0.16406 98 2S 0.15051 -0.05027 0.12305 -0.02236 -0.12652 99 11 H 1S 0.25984 -0.07209 -0.01338 0.12641 -0.16122 100 2S 0.16330 -0.13797 -0.03882 -0.01802 0.01564 101 12 H 1S -0.06676 -0.05765 -0.13620 -0.06023 0.04679 102 2S 0.18093 -0.12085 0.07067 -0.01412 0.13120 103 13 H 1S -0.25987 0.07209 -0.01336 0.12633 0.16127 104 2S -0.16332 0.13797 -0.03881 -0.01803 -0.01564 105 14 H 1S 0.06681 0.05765 -0.13620 -0.06021 -0.04680 106 2S -0.18094 0.12084 0.07067 -0.01408 -0.13122 107 15 C 1S -0.01010 0.00827 0.01568 -0.03383 -0.00492 108 2S -0.74805 0.52919 0.07019 -0.09244 0.26321 109 2PX -0.05402 -0.09086 0.05651 -0.02082 0.03608 110 2PY 0.03855 0.05209 -0.00574 0.02695 -0.02013 111 2PZ -0.16627 0.15567 0.00156 0.04721 0.08300 112 3S 0.97368 -0.90671 -0.54243 0.92977 -0.13584 113 3PX 0.24464 -0.00743 -0.01387 -0.08153 0.17058 114 3PY -0.36369 0.48236 0.00175 0.11083 -0.15076 115 3PZ 0.49172 -1.06729 -0.15011 0.43950 -0.47728 116 4XX 0.14614 -0.30072 -0.11486 -0.03364 -0.10045 117 4YY -0.15839 0.00348 0.12750 -0.16304 0.08111 118 4ZZ 0.14503 0.24648 -0.00905 0.17231 -0.06025 119 4XY -0.00488 0.07013 0.02281 -0.09671 0.11305 120 4XZ 0.07003 0.21563 -0.26722 -0.02295 0.00417 121 4YZ -0.19272 -0.16023 0.13357 0.07855 -0.11523 122 16 O 1S 0.00353 -0.02518 -0.01082 0.02179 -0.01139 123 2S -0.09063 0.24808 -0.02617 0.19135 -0.08735 124 2PX -0.05009 0.12732 -0.07875 -0.03532 -0.02007 125 2PY 0.03926 -0.11342 -0.03254 -0.03141 -0.03241 126 2PZ -0.01144 -0.11127 0.05590 -0.03453 -0.06217 127 3S -0.00215 0.08439 0.27720 -0.74056 0.42753 128 3PX 0.09595 -0.00709 0.22794 -0.08229 0.26803 129 3PY -0.01630 0.07945 -0.04834 0.21292 0.03735 130 3PZ -0.00344 0.29985 -0.12114 0.17450 0.15856 131 4XX -0.09480 -0.07011 -0.23998 -0.17198 -0.09290 132 4YY -0.04250 -0.04570 0.03375 -0.04869 -0.16190 133 4ZZ 0.12389 0.08602 0.14644 0.37453 0.19850 134 4XY -0.17471 -0.00985 -0.21086 -0.11888 -0.11587 135 4XZ -0.18296 0.24765 -0.20250 -0.00084 0.06960 136 4YZ -0.19530 -0.13728 0.09610 -0.03498 -0.25413 137 17 C 1S 0.00001 0.00000 -0.01131 -0.00464 0.00000 138 2S 0.00014 0.00007 0.12906 0.22570 0.00003 139 2PX 0.00003 0.00001 0.02398 0.13650 0.00002 140 2PY -0.06245 0.02679 -0.00001 0.00000 -0.02080 141 2PZ 0.00001 0.00000 -0.04656 -0.05610 -0.00001 142 3S -0.00036 -0.00013 0.05824 0.05017 0.00001 143 3PX -0.00034 -0.00015 -0.32430 -0.42841 -0.00006 144 3PY 0.06248 -0.12942 0.00001 0.00002 -0.04745 145 3PZ -0.00005 -0.00004 -0.04402 -0.44541 -0.00007 146 4XX 0.00009 0.00004 0.06360 -0.17546 -0.00001 147 4YY -0.00007 -0.00004 -0.09676 -0.09860 -0.00003 148 4ZZ -0.00003 -0.00001 0.01567 0.25182 0.00004 149 4XY -0.25779 -0.26485 0.00000 0.00007 -0.37547 150 4XZ 0.00008 0.00005 0.28197 -0.11710 -0.00002 151 4YZ -0.35663 -0.09479 -0.00001 0.00005 -0.36079 152 18 C 1S 0.01009 -0.00827 0.01568 -0.03383 0.00491 153 2S 0.74781 -0.52927 0.07018 -0.09232 -0.26330 154 2PX 0.05410 0.09088 0.05648 -0.02081 -0.03610 155 2PY 0.03849 0.05207 0.00574 -0.02694 -0.02015 156 2PZ 0.16627 -0.15567 0.00156 0.04727 -0.08299 157 3S -0.97319 0.90687 -0.54239 0.92990 0.13632 158 3PX -0.24458 0.00746 -0.01390 -0.08143 -0.17059 159 3PY -0.36356 0.48236 -0.00177 -0.11078 -0.15081 160 3PZ -0.49142 1.06742 -0.15011 0.43924 0.47749 161 4XX -0.14607 0.30071 -0.11490 -0.03371 0.10044 162 4YY 0.15846 -0.00345 0.12751 -0.16299 -0.08116 163 4ZZ -0.14514 -0.24648 -0.00900 0.17229 0.06031 164 4XY -0.00487 0.07014 -0.02280 0.09667 0.11307 165 4XZ -0.06996 -0.21566 -0.26718 -0.02291 -0.00415 166 4YZ -0.19278 -0.16026 -0.13356 -0.07852 -0.11524 167 19 H 1S -0.11013 -0.34821 0.06734 -0.04848 -0.08373 168 2S 0.17022 -0.26693 0.01150 0.08054 -0.08683 169 20 H 1S 0.00009 0.00003 -0.03970 0.02577 0.00001 170 2S 0.00006 0.00004 0.05858 0.19837 0.00002 171 21 H 1S -0.00010 -0.00006 -0.22976 -0.01762 0.00000 172 2S -0.00007 -0.00004 -0.06810 -0.28291 -0.00004 173 22 H 1S 0.11024 0.34824 0.06732 -0.04854 0.08370 174 2S -0.17019 0.26695 0.01150 0.08046 0.08687 175 23 O 1S -0.00353 0.02518 -0.01083 0.02178 0.01140 176 2S 0.09054 -0.24810 -0.02611 0.19136 0.08743 177 2PX 0.05004 -0.12735 -0.07873 -0.03531 0.02008 178 2PY 0.03930 -0.11341 0.03255 0.03144 -0.03240 179 2PZ 0.01144 0.11128 0.05590 -0.03456 0.06215 180 3S 0.00250 -0.08430 0.27710 -0.74044 -0.42785 181 3PX -0.09591 0.00712 0.22787 -0.08222 -0.26810 182 3PY -0.01623 0.07948 0.04832 -0.21295 0.03727 183 3PZ 0.00353 -0.29981 -0.12112 0.17459 -0.15848 184 4XX 0.09481 0.07005 -0.24001 -0.17201 0.09286 185 4YY 0.04242 0.04568 0.03378 -0.04873 0.16188 186 4ZZ -0.12387 -0.08594 0.14644 0.37458 -0.19837 187 4XY -0.17469 -0.00981 0.21084 0.11891 -0.11585 188 4XZ 0.18295 -0.24767 -0.20247 -0.00077 -0.06958 189 4YZ -0.19529 -0.13730 -0.09612 0.03508 -0.25413 156 157 158 159 160 V V V V V Eigenvalues -- 2.36045 2.39336 2.40487 2.43587 2.43836 1 1 C 1S -0.08031 -0.02114 -0.00080 -0.03932 -0.03214 2 2S -0.82897 -0.10551 0.17950 -0.55626 -0.13865 3 2PX 0.15452 -0.02162 0.09957 -0.00471 -0.05817 4 2PY -0.08367 0.02017 0.05758 -0.06716 -0.00611 5 2PZ -0.00211 0.03170 0.11327 -0.08853 0.01388 6 3S 3.42941 0.67778 -0.33103 2.14700 0.96336 7 3PX 0.40885 -0.14362 0.20876 0.38962 0.03066 8 3PY 1.70873 0.53267 -0.24050 1.01151 0.75708 9 3PZ -0.23409 -0.11630 -0.33705 0.25189 0.17323 10 4XX 0.02690 0.28703 -0.00786 0.15901 0.26216 11 4YY -0.01810 -0.54987 -0.00478 -0.06192 -0.46636 12 4ZZ 0.05567 0.26246 -0.03050 -0.02418 0.19347 13 4XY 0.24940 -0.14518 0.00829 -0.01510 0.03483 14 4XZ -0.16540 0.00046 -0.01399 0.02659 0.09974 15 4YZ -0.09665 0.04603 0.02846 -0.03770 0.23940 16 2 C 1S 0.00909 0.01249 0.01877 -0.01651 0.01510 17 2S 0.12663 -0.02229 0.16490 -0.02085 -0.20026 18 2PX 0.00561 -0.01694 0.06767 0.03166 -0.02370 19 2PY 0.08737 0.04964 -0.07162 0.08427 0.00305 20 2PZ 0.04365 0.12243 -0.03306 0.03161 0.16305 21 3S -1.82425 -0.19667 -0.73653 -0.36033 -0.36279 22 3PX -0.05152 0.03960 0.16771 0.14447 -0.07969 23 3PY -0.59782 -0.08894 -0.57043 0.17431 0.06210 24 3PZ 1.04395 0.16895 0.14213 0.50825 0.22080 25 4XX 0.03651 0.02504 0.10182 -0.11324 0.04750 26 4YY 0.10175 0.01125 -0.08810 0.10321 0.15076 27 4ZZ -0.14015 -0.01027 -0.02796 -0.01963 -0.15549 28 4XY -0.00806 -0.00616 0.55363 0.52882 0.02898 29 4XZ -0.11341 -0.05283 0.00221 0.01615 0.13015 30 4YZ 0.04393 -0.16652 0.00175 0.06748 -0.10363 31 3 C 1S -0.00909 0.01250 -0.01877 0.01653 0.01507 32 2S -0.12660 -0.02232 -0.16493 0.02055 -0.20030 33 2PX -0.00560 -0.01695 -0.06766 -0.03169 -0.02364 34 2PY 0.08737 -0.04962 -0.07162 0.08426 -0.00319 35 2PZ -0.04368 0.12242 0.03307 -0.03135 0.16309 36 3S 1.82433 -0.19645 0.73655 0.35976 -0.36317 37 3PX 0.05153 0.03958 -0.16769 -0.14462 -0.07943 38 3PY -0.59773 0.08887 -0.57043 0.17425 -0.06243 39 3PZ -1.04400 0.16880 -0.14218 -0.50788 0.22149 40 4XX -0.03653 0.02508 -0.10186 0.11329 0.04730 41 4YY -0.10177 0.01120 0.08815 -0.10295 0.15091 42 4ZZ 0.14018 -0.01025 0.02795 0.01939 -0.15550 43 4XY -0.00807 0.00620 0.55362 0.52878 -0.02988 44 4XZ 0.11342 -0.05279 -0.00218 -0.01590 0.13017 45 4YZ 0.04390 0.16653 0.00176 0.06762 0.10354 46 4 C 1S 0.08032 -0.02113 0.00080 0.03927 -0.03220 47 2S 0.82905 -0.10534 -0.17949 0.55603 -0.13946 48 2PX -0.15452 -0.02165 -0.09957 0.00462 -0.05816 49 2PY -0.08368 -0.02019 0.05758 -0.06716 0.00621 50 2PZ 0.00210 0.03171 -0.11327 0.08854 0.01373 51 3S -3.42975 0.67721 0.33101 -2.14542 0.96646 52 3PX -0.40884 -0.14367 -0.20878 -0.38954 0.03134 53 3PY 1.70885 -0.53238 -0.24055 1.01033 -0.75853 54 3PZ 0.23422 -0.11631 0.33703 -0.25159 0.17357 55 4XX -0.02696 0.28701 0.00787 -0.15862 0.26241 56 4YY 0.01820 -0.54986 0.00475 0.06122 -0.46643 57 4ZZ -0.05571 0.26245 0.03052 0.02447 0.19340 58 4XY 0.24934 0.14524 0.00830 -0.01518 -0.03480 59 4XZ 0.16543 0.00050 0.01400 -0.02644 0.09979 60 4YZ -0.09663 -0.04612 0.02845 -0.03808 -0.23939 61 5 C 1S -0.09937 0.00942 -0.00043 -0.03752 0.01806 62 2S -0.48709 -0.04861 0.00521 -0.19480 -0.03972 63 2PX -0.12248 0.07441 0.00031 -0.09006 0.06977 64 2PY -0.13288 -0.03755 -0.02165 -0.05662 -0.02595 65 2PZ 0.08946 -0.03114 -0.01630 0.00715 -0.04079 66 3S 3.91373 -0.19013 -0.06445 1.75360 -0.35244 67 3PX -1.35171 0.06414 -0.28204 -0.06529 0.16235 68 3PY -1.13142 0.02993 0.23529 -0.31048 0.04735 69 3PZ 0.18158 -0.03901 -0.31246 1.02492 -0.06923 70 4XX 0.07765 -0.01133 -0.20338 0.23746 0.09743 71 4YY 0.32361 -0.01349 0.01791 0.13384 0.05132 72 4ZZ -0.47692 0.07060 0.17548 -0.38698 -0.07058 73 4XY 0.09038 0.08155 -0.28099 0.04199 0.03335 74 4XZ -0.35397 0.01181 -0.32686 0.15025 0.17344 75 4YZ -0.14527 -0.04825 -0.19794 0.39891 0.01407 76 6 C 1S 0.09936 0.00944 0.00043 0.03755 0.01800 77 2S 0.48706 -0.04850 -0.00521 0.19475 -0.04004 78 2PX 0.12246 0.07443 -0.00031 0.09018 0.06964 79 2PY -0.13289 0.03753 -0.02164 -0.05658 0.02605 80 2PZ -0.08947 -0.03116 0.01630 -0.00722 -0.04078 81 3S -3.91362 -0.19086 0.06446 -1.75422 -0.34970 82 3PX 1.35168 0.06436 0.28204 0.06555 0.16225 83 3PY -1.13137 -0.03014 0.23525 -0.31044 -0.04686 84 3PZ -0.18167 -0.03907 0.31247 -1.02505 -0.06761 85 4XX -0.07762 -0.01136 0.20340 -0.23732 0.09781 86 4YY -0.32358 -0.01356 -0.01789 -0.13382 0.05155 87 4ZZ 0.47686 0.07071 -0.17553 0.38693 -0.07121 88 4XY 0.09036 -0.08152 -0.28103 0.04196 -0.03342 89 4XZ 0.35397 0.01184 0.32683 -0.14995 0.17365 90 4YZ -0.14535 0.04827 -0.19791 0.39882 -0.01469 91 7 H 1S 0.02084 0.35565 -0.01346 0.03690 0.32014 92 2S 0.29537 0.04737 -0.05480 0.13242 0.13801 93 8 H 1S -0.01307 -0.11238 -0.01473 -0.03022 -0.02714 94 2S -0.29272 -0.00300 -0.08990 -0.08346 -0.01539 95 9 H 1S 0.01307 -0.11236 0.01472 0.03018 -0.02719 96 2S 0.29271 -0.00296 0.08990 0.08342 -0.01549 97 10 H 1S -0.02088 0.35565 0.01349 -0.03642 0.32019 98 2S -0.29539 0.04733 0.05481 -0.13220 0.13819 99 11 H 1S -0.12385 -0.04763 -0.24458 0.39338 0.07315 100 2S -0.06578 0.04096 -0.03089 0.05666 -0.00368 101 12 H 1S -0.06492 -0.00631 -0.35657 0.42698 -0.08246 102 2S -0.12579 0.03195 0.01457 0.16619 0.03646 103 13 H 1S 0.12385 -0.04763 0.24458 -0.39326 0.07377 104 2S 0.06577 0.04098 0.03089 -0.05666 -0.00359 105 14 H 1S 0.06492 -0.00634 0.35657 -0.42711 -0.08179 106 2S 0.12577 0.03198 -0.01457 -0.16613 0.03673 107 15 C 1S 0.03249 0.02764 0.02240 -0.05306 0.01168 108 2S 0.34779 -0.19674 0.14984 -0.15999 0.22359 109 2PX 0.19065 -0.05668 -0.01725 -0.03052 -0.07038 110 2PY -0.01498 -0.00268 0.04491 -0.02581 -0.13059 111 2PZ 0.04692 -0.07657 0.04129 0.07873 -0.00597 112 3S -0.43309 -0.27544 -0.83067 1.99890 -0.46226 113 3PX 0.06768 -0.28172 0.02235 0.13887 -0.06479 114 3PY 0.34321 -0.02456 0.46597 -0.87658 0.15269 115 3PZ -0.02890 -0.17344 -0.73613 0.20050 -0.43604 116 4XX 0.22119 0.09542 -0.00637 -0.10069 0.00279 117 4YY -0.05218 0.13933 -0.06877 0.16805 -0.09145 118 4ZZ -0.22426 -0.10637 0.08975 -0.10811 0.03639 119 4XY 0.09167 -0.10879 -0.15781 -0.02210 -0.00090 120 4XZ 0.08177 -0.07429 0.05309 0.01692 -0.09050 121 4YZ 0.12575 -0.04492 -0.14496 -0.08034 -0.21379 122 16 O 1S -0.00027 -0.00039 -0.01111 0.00020 0.00398 123 2S -0.16172 -0.00760 0.01401 0.18982 0.03110 124 2PX -0.07558 -0.03995 0.02981 0.04148 -0.00224 125 2PY 0.03765 0.00515 0.00110 -0.03701 -0.01328 126 2PZ 0.00791 -0.02383 0.00083 0.00559 0.00063 127 3S 0.32091 -0.03445 0.25459 -0.43129 -0.11552 128 3PX 0.21796 0.02830 -0.00124 -0.21229 0.09251 129 3PY -0.11346 -0.00269 -0.10189 0.16249 0.13888 130 3PZ 0.00309 0.18427 0.05577 0.01193 -0.05377 131 4XX 0.16356 0.00371 0.08940 -0.04191 0.18881 132 4YY -0.09940 -0.04770 0.06230 0.02813 -0.08839 133 4ZZ -0.10255 0.01905 -0.21723 0.04006 -0.09227 134 4XY -0.10074 -0.18283 0.02283 0.03709 0.20010 135 4XZ 0.09023 0.01531 0.10943 0.04591 0.07254 136 4YZ -0.11009 -0.28565 0.09954 0.00029 0.22796 137 17 C 1S 0.00000 0.00242 0.00000 -0.00002 -0.02106 138 2S 0.00001 -0.04779 0.00002 -0.00001 -0.01835 139 2PX 0.00000 -0.02847 0.00001 0.00006 0.06923 140 2PY 0.00247 0.00000 0.01979 0.06241 -0.00005 141 2PZ 0.00000 0.03786 -0.00001 -0.00007 -0.08283 142 3S -0.00001 -0.09374 -0.00002 0.00046 0.55811 143 3PX -0.00003 0.02741 -0.00003 0.00019 0.26005 144 3PY -0.00310 -0.00001 -0.07317 -0.05731 0.00004 145 3PZ 0.00000 -0.04507 -0.00002 -0.00004 -0.04061 146 4XX 0.00004 -0.47415 0.00001 0.00041 0.48558 147 4YY 0.00001 -0.13216 -0.00001 0.00001 0.00006 148 4ZZ -0.00004 0.61193 -0.00001 -0.00044 -0.50962 149 4XY -0.05078 -0.00001 0.11484 -0.01598 0.00000 150 4XZ 0.00001 -0.04387 -0.00002 -0.00013 -0.15561 151 4YZ -0.05966 0.00000 0.19678 0.03410 -0.00003 152 18 C 1S -0.03250 0.02764 -0.02240 0.05307 0.01160 153 2S -0.34784 -0.19683 -0.14984 0.16037 0.22338 154 2PX -0.19064 -0.05671 0.01724 0.03040 -0.07045 155 2PY -0.01500 0.00268 0.04492 -0.02560 0.13062 156 2PZ -0.04690 -0.07658 -0.04128 -0.07873 -0.00584 157 3S 0.43331 -0.27542 0.83069 -1.99962 -0.45936 158 3PX -0.06762 -0.28170 -0.02234 -0.13899 -0.06465 159 3PY 0.34322 0.02457 0.46594 -0.87682 -0.15137 160 3PZ 0.02902 -0.17343 0.73612 -0.20119 -0.43583 161 4XX -0.22120 0.09540 0.00638 0.10068 0.00262 162 4YY 0.05215 0.13931 0.06877 -0.16820 -0.09122 163 4ZZ 0.22431 -0.10630 -0.08976 0.10818 0.03626 164 4XY 0.09166 0.10882 -0.15781 -0.02211 0.00093 165 4XZ -0.08174 -0.07430 -0.05311 -0.01707 -0.09051 166 4YZ 0.12574 0.04493 -0.14495 -0.08002 0.21394 167 19 H 1S 0.22308 0.03978 -0.16679 -0.11414 -0.14125 168 2S -0.14968 -0.06091 -0.23692 0.06373 -0.08499 169 20 H 1S 0.00003 -0.30303 0.00002 0.00022 0.24368 170 2S -0.00001 0.17136 0.00000 -0.00020 -0.23322 171 21 H 1S -0.00002 0.25046 -0.00001 -0.00017 -0.19358 172 2S 0.00000 -0.07614 -0.00001 0.00008 0.10730 173 22 H 1S -0.22309 0.03975 0.16678 0.11391 -0.14145 174 2S 0.14970 -0.06090 0.23691 -0.06385 -0.08491 175 23 O 1S 0.00027 -0.00039 0.01111 -0.00019 0.00398 176 2S 0.16172 -0.00760 -0.01402 -0.18976 0.03143 177 2PX 0.07558 -0.03995 -0.02982 -0.04148 -0.00217 178 2PY 0.03766 -0.00515 0.00110 -0.03699 0.01335 179 2PZ -0.00791 -0.02383 -0.00084 -0.00559 0.00064 180 3S -0.32093 -0.03446 -0.25459 0.43106 -0.11624 181 3PX -0.21798 0.02828 0.00124 0.21243 0.09217 182 3PY -0.11347 0.00270 -0.10189 0.16225 -0.13915 183 3PZ -0.00311 0.18425 -0.05574 -0.01202 -0.05375 184 4XX -0.16357 0.00368 -0.08939 0.04220 0.18875 185 4YY 0.09940 -0.04766 -0.06232 -0.02827 -0.08838 186 4ZZ 0.10257 0.01903 0.21726 -0.04019 -0.09219 187 4XY -0.10078 0.18283 0.02283 0.03676 -0.20018 188 4XZ -0.09023 0.01528 -0.10942 -0.04580 0.07261 189 4YZ -0.11013 0.28563 0.09954 -0.00011 -0.22796 161 162 163 164 165 V V V V V Eigenvalues -- 2.46782 2.47802 2.54196 2.59407 2.61406 1 1 C 1S 0.01548 -0.01439 0.11572 0.01666 -0.00470 2 2S 0.07554 -0.53369 1.15536 0.84970 -0.05336 3 2PX -0.09571 0.05140 0.10129 0.06568 0.03854 4 2PY -0.00392 -0.11953 0.09251 0.17227 -0.02083 5 2PZ -0.02146 0.08978 -0.15429 0.15519 -0.02909 6 3S -0.33849 1.35165 -5.17570 -1.86370 0.18154 7 3PX -0.19576 0.16792 0.33347 0.29696 0.17501 8 3PY -0.39665 0.75560 -2.47665 -0.98101 0.16468 9 3PZ 0.22416 0.00858 -0.01546 0.19638 0.08975 10 4XX 0.02604 0.04734 -0.17059 0.02218 -0.00327 11 4YY 0.26171 0.05316 0.14742 -0.24480 -0.07576 12 4ZZ -0.29667 0.02224 -0.10494 -0.02425 0.08760 13 4XY -0.10444 0.09006 0.17412 0.09426 0.15299 14 4XZ 0.25986 -0.01784 -0.06616 0.01776 -0.06353 15 4YZ 0.23496 0.09275 -0.12118 0.18349 0.03951 16 2 C 1S -0.01876 0.01739 -0.06886 0.04176 -0.00457 17 2S -0.29230 -0.18030 -0.39142 0.72822 -0.39049 18 2PX -0.00391 0.01104 0.01168 0.03072 0.01712 19 2PY -0.18470 -0.11967 0.09256 -0.00346 -0.06297 20 2PZ 0.00429 0.08380 -0.05819 -0.16895 0.09651 21 3S 0.14296 -0.72167 4.86734 -2.19527 0.14621 22 3PX -0.01496 0.16323 0.17006 -0.08402 -0.12905 23 3PY 0.41240 -0.19688 1.62447 -1.23143 0.21254 24 3PZ -0.32623 0.20986 -2.33421 1.04225 -0.21495 25 4XX -0.13938 0.13813 -0.39934 0.19233 0.00870 26 4YY 0.24499 -0.14634 0.14697 -0.05675 0.09877 27 4ZZ -0.14243 0.05941 0.26110 -0.27593 0.00166 28 4XY 0.00087 0.25316 0.04633 0.07963 -0.00582 29 4XZ 0.10231 -0.08554 -0.04158 0.04961 0.12805 30 4YZ 0.15875 -0.08650 0.01850 0.22336 -0.00614 31 3 C 1S -0.01875 -0.01739 0.06887 -0.04175 -0.00458 32 2S -0.29232 0.18028 0.39143 -0.72809 -0.39083 33 2PX -0.00391 -0.01103 -0.01169 -0.03072 0.01711 34 2PY 0.18473 -0.11964 0.09254 -0.00350 0.06298 35 2PZ 0.00432 -0.08381 0.05820 0.16893 0.09659 36 3S 0.14258 0.72164 -4.86739 2.19514 0.14717 37 3PX -0.01496 -0.16324 -0.17013 0.08412 -0.12904 38 3PY -0.41225 -0.19692 1.62434 -1.23131 -0.21305 39 3PZ -0.32611 -0.20988 2.33435 -1.04221 -0.21546 40 4XX -0.13931 -0.13816 0.39935 -0.19232 0.00867 41 4YY 0.24496 0.14639 -0.14698 0.05672 0.09876 42 4ZZ -0.14246 -0.05944 -0.26109 0.27592 0.00177 43 4XY -0.00091 0.25314 0.04635 0.07962 0.00587 44 4XZ 0.10233 0.08558 0.04160 -0.04968 0.12804 45 4YZ -0.15872 -0.08651 0.01851 0.22336 0.00621 46 4 C 1S 0.01547 0.01439 -0.11573 -0.01666 -0.00470 47 2S 0.07542 0.53369 -1.15541 -0.84966 -0.05365 48 2PX -0.09571 -0.05140 -0.10127 -0.06570 0.03853 49 2PY 0.00394 -0.11952 0.09251 0.17227 0.02090 50 2PZ -0.02144 -0.08980 0.15429 -0.15515 -0.02915 51 3S -0.33810 -1.35163 5.17587 1.86364 0.18202 52 3PX -0.19576 -0.16798 -0.33335 -0.29702 0.17493 53 3PY 0.39641 0.75557 -2.47677 -0.98096 -0.16497 54 3PZ 0.22420 -0.00847 0.01530 -0.19639 0.08972 55 4XX 0.02604 -0.04731 0.17061 -0.02219 -0.00327 56 4YY 0.26173 -0.05315 -0.14743 0.24481 -0.07567 57 4ZZ -0.29667 -0.02228 0.10493 0.02425 0.08761 58 4XY 0.10442 0.09008 0.17408 0.09431 -0.15295 59 4XZ 0.25990 0.01789 0.06615 -0.01777 -0.06357 60 4YZ -0.23495 0.09272 -0.12120 0.18347 -0.03948 61 5 C 1S -0.02100 -0.04923 -0.00798 0.03563 0.01772 62 2S 0.15193 -0.56737 -0.08318 0.31226 0.07235 63 2PX -0.10903 0.01384 0.17287 0.04675 0.01982 64 2PY 0.00773 -0.02666 -0.09139 0.05569 -0.02405 65 2PZ 0.05779 0.00888 -0.09156 0.02626 -0.00679 66 3S 0.26266 2.46809 -1.10267 -1.86081 -0.30394 67 3PX -0.20758 -0.60896 0.22487 0.15958 0.20473 68 3PY 0.04401 -0.78745 -0.12031 0.70629 0.02093 69 3PZ -0.00014 0.14975 0.02282 -0.55735 -0.09248 70 4XX 0.31813 -0.01913 -0.12905 0.08582 -0.03237 71 4YY -0.10744 0.07788 0.21147 -0.13743 0.06173 72 4ZZ -0.30473 0.01970 -0.10212 0.01273 -0.00139 73 4XY -0.10210 0.31306 0.09471 -0.21789 0.03983 74 4XZ 0.02822 -0.00717 -0.05476 -0.01392 0.11399 75 4YZ 0.05498 -0.10173 -0.12154 0.22163 0.03158 76 6 C 1S -0.02100 0.04922 0.00799 -0.03564 0.01770 77 2S 0.15189 0.56738 0.08317 -0.31232 0.07219 78 2PX -0.10904 -0.01385 -0.17284 -0.04676 0.01981 79 2PY -0.00774 -0.02666 -0.09140 0.05568 0.02408 80 2PZ 0.05780 -0.00888 0.09155 -0.02625 -0.00680 81 3S 0.26296 -2.46806 1.10257 1.86099 -0.30311 82 3PX -0.20762 0.60895 -0.22481 -0.15969 0.20466 83 3PY -0.04396 -0.78744 -0.12031 0.70624 -0.02058 84 3PZ -0.00012 -0.14984 -0.02286 0.55745 -0.09228 85 4XX 0.31811 0.01917 0.12902 -0.08579 -0.03241 86 4YY -0.10744 -0.07786 -0.21143 0.13737 0.06182 87 4ZZ -0.30471 -0.01976 0.10213 -0.01270 -0.00143 88 4XY 0.10208 0.31306 0.09470 -0.21788 -0.03993 89 4XZ 0.02821 0.00722 0.05480 0.01385 0.11400 90 4YZ -0.05496 -0.10175 -0.12156 0.22166 -0.03150 91 7 H 1S -0.17638 0.00416 -0.08708 0.09220 0.04516 92 2S -0.05345 0.19462 -0.43435 -0.20543 0.05735 93 8 H 1S 0.15130 -0.03823 -0.02500 0.11425 0.02626 94 2S 0.14520 -0.01302 0.67542 -0.50904 0.10146 95 9 H 1S 0.15131 0.03825 0.02500 -0.11426 0.02624 96 2S 0.14516 0.01303 -0.67543 0.50899 0.10167 97 10 H 1S -0.17636 -0.00417 0.08710 -0.09221 0.04513 98 2S -0.05340 -0.19460 0.43437 0.20541 0.05742 99 11 H 1S 0.13291 -0.19438 0.04089 0.09152 0.05569 100 2S -0.06561 -0.01605 0.22045 -0.17053 -0.07377 101 12 H 1S -0.04310 0.17155 -0.09310 -0.15045 -0.04490 102 2S 0.07004 -0.08960 -0.09767 -0.14628 0.00262 103 13 H 1S 0.13289 0.19440 -0.04090 -0.09155 0.05565 104 2S -0.06563 0.01603 -0.22046 0.17056 -0.07371 105 14 H 1S -0.04308 -0.17157 0.09310 0.15046 -0.04484 106 2S 0.07005 0.08961 0.09768 0.14628 0.00267 107 15 C 1S 0.00794 0.06727 0.02045 0.07276 0.00444 108 2S 0.15452 0.42508 0.24604 0.90954 0.26761 109 2PX 0.12652 0.16657 -0.30203 -0.11271 0.11250 110 2PY -0.07824 0.11144 -0.03139 0.10776 -0.10831 111 2PZ 0.00010 -0.02066 -0.06372 0.11235 0.02271 112 3S -0.22401 -2.00453 -1.93627 -3.78010 -0.48636 113 3PX 0.08219 -0.01527 -1.21478 -0.35174 0.41340 114 3PY -0.02496 0.90712 0.02931 1.24975 0.27172 115 3PZ -0.37177 0.23018 -0.48254 -1.29174 -0.44997 116 4XX 0.18160 -0.14845 -0.01262 0.13550 -0.17019 117 4YY -0.02862 -0.33944 0.02806 -0.32696 -0.01479 118 4ZZ -0.25234 0.49490 -0.03460 0.02629 0.09555 119 4XY 0.01142 0.01390 0.23242 0.26466 -0.10367 120 4XZ 0.09835 -0.24962 -0.37379 -0.17624 0.31442 121 4YZ -0.15518 0.11062 -0.26783 0.30640 -0.04312 122 16 O 1S -0.00030 0.00090 0.01115 0.00667 -0.04078 123 2S -0.19216 -0.17760 0.31667 0.13011 -0.76007 124 2PX -0.05279 -0.01172 0.04886 0.02250 0.00883 125 2PY 0.02169 0.07395 -0.04684 -0.02391 0.09798 126 2PZ -0.02495 0.03791 -0.04831 -0.00380 -0.04437 127 3S 0.47602 0.38124 -0.77595 0.04581 2.40932 128 3PX 0.27958 0.12745 -0.16140 0.23411 0.21452 129 3PY -0.07482 -0.22883 0.33409 0.16472 -1.05841 130 3PZ 0.12192 -0.21496 0.13183 -0.04494 0.21052 131 4XX 0.24279 -0.17060 0.02712 -0.00987 -0.15837 132 4YY -0.14447 -0.02462 -0.16671 -0.17894 0.45458 133 4ZZ -0.11383 0.16815 0.18082 0.18562 -0.47427 134 4XY -0.12168 -0.06358 0.27147 0.03740 -0.07174 135 4XZ 0.10444 -0.30909 0.08714 0.11029 0.03403 136 4YZ -0.17035 0.11056 -0.00473 0.01359 -0.19029 137 17 C 1S 0.00053 0.00000 0.00000 -0.00001 0.06731 138 2S 0.06109 -0.00001 -0.00003 0.00005 -0.31426 139 2PX 0.03552 0.00000 -0.00002 0.00006 -0.32826 140 2PY 0.00000 -0.05136 0.06384 0.14401 0.00002 141 2PZ 0.00696 0.00000 0.00001 -0.00006 0.34092 142 3S -0.15739 0.00000 -0.00001 0.00035 -1.85450 143 3PX -0.15185 0.00000 0.00003 0.00013 -0.75840 144 3PY -0.00001 0.05448 0.13816 0.24044 0.00003 145 3PZ -0.11367 0.00002 0.00003 -0.00011 0.55315 146 4XX -0.18882 -0.00001 0.00003 -0.00001 -0.02494 147 4YY -0.01245 0.00001 0.00000 -0.00001 0.21751 148 4ZZ 0.18703 0.00000 -0.00003 0.00000 -0.06563 149 4XY -0.00001 0.02351 0.22137 0.17847 0.00001 150 4XZ -0.12026 0.00001 0.00002 -0.00010 0.57511 151 4YZ 0.00000 -0.12100 -0.06002 -0.23176 -0.00004 152 18 C 1S 0.00795 -0.06727 -0.02045 -0.07277 0.00442 153 2S 0.15454 -0.42505 -0.24600 -0.90959 0.26733 154 2PX 0.12655 -0.16657 0.30203 0.11267 0.11252 155 2PY 0.07822 0.11145 -0.03138 0.10773 0.10835 156 2PZ 0.00010 0.02067 0.06372 -0.11234 0.02266 157 3S -0.22416 2.00447 1.93621 3.78029 -0.48519 158 3PX 0.08225 0.01530 1.21482 0.35163 0.41337 159 3PY 0.02488 0.90710 0.02926 1.24976 -0.27126 160 3PZ -0.37174 -0.23025 0.48247 1.29190 -0.44952 161 4XX 0.18160 0.14847 0.01262 -0.13542 -0.17024 162 4YY -0.02868 0.33944 -0.02806 0.32693 -0.01469 163 4ZZ -0.25227 -0.49493 0.03459 -0.02634 0.09557 164 4XY -0.01140 0.01392 0.23241 0.26463 0.10369 165 4XZ 0.09832 0.24961 0.37382 0.17616 0.31444 166 4YZ 0.15515 0.11068 -0.26783 0.30639 0.04325 167 19 H 1S 0.02091 0.03323 -0.01281 0.15205 -0.13129 168 2S -0.15510 0.15217 0.09226 -0.35653 -0.07919 169 20 H 1S -0.01684 0.00000 0.00001 -0.00001 0.12770 170 2S 0.07464 -0.00002 -0.00002 0.00000 -0.01580 171 21 H 1S 0.11802 0.00001 -0.00001 0.00000 -0.01225 172 2S -0.09995 0.00000 0.00002 -0.00001 0.03126 173 22 H 1S 0.02091 -0.03325 0.01279 -0.15201 -0.13135 174 2S -0.15509 -0.15220 -0.09226 0.35654 -0.07902 175 23 O 1S -0.00030 -0.00091 -0.01115 -0.00665 -0.04078 176 2S -0.19220 0.17756 -0.31670 -0.12985 -0.76007 177 2PX -0.05280 0.01172 -0.04884 -0.02250 0.00883 178 2PY -0.02170 0.07394 -0.04684 -0.02389 -0.09798 179 2PZ -0.02494 -0.03792 0.04831 0.00381 -0.04437 180 3S 0.47610 -0.38111 0.77607 -0.04669 2.40920 181 3PX 0.27961 -0.12740 0.16138 -0.23417 0.21440 182 3PY 0.07486 -0.22880 0.33415 0.16436 1.05842 183 3PZ 0.12187 0.21497 -0.13186 0.04488 0.21051 184 4XX 0.24278 0.17064 -0.02713 0.00993 -0.15836 185 4YY -0.14447 0.02463 0.16676 0.17881 0.45460 186 4ZZ -0.11384 -0.16821 -0.18089 -0.18546 -0.47432 187 4XY 0.12170 -0.06356 0.27142 0.03739 0.07169 188 4XZ 0.10437 0.30911 -0.08716 -0.11026 0.03395 189 4YZ 0.17033 0.11057 -0.00476 0.01351 0.19027 166 167 168 169 170 V V V V V Eigenvalues -- 2.65755 2.66275 2.69367 2.69569 2.70079 1 1 C 1S 0.00287 -0.05724 0.00390 -0.00113 0.00394 2 2S 0.04138 -0.73166 -0.01793 -0.11226 -0.19260 3 2PX 0.12248 0.02115 0.09042 -0.13486 0.05407 4 2PY 0.03087 -0.06177 -0.03172 0.00547 -0.05772 5 2PZ 0.21604 0.01349 0.05807 0.13887 0.09594 6 3S -0.11943 2.96764 -0.61229 0.23246 0.00034 7 3PX 0.35608 0.07840 0.29497 -0.66964 0.75445 8 3PY -0.01519 1.52475 -0.06550 0.18563 0.36681 9 3PZ 0.87719 0.20257 -0.28718 0.54756 0.17641 10 4XX -0.30824 0.12897 -0.08238 -0.44579 -0.26528 11 4YY 0.08980 -0.03416 0.09154 0.06209 0.17407 12 4ZZ 0.22470 0.03908 0.03858 0.45534 0.18866 13 4XY 0.16365 -0.03514 -0.06119 -0.32002 0.30105 14 4XZ -0.45047 -0.24068 -0.24725 0.33138 0.07788 15 4YZ 0.48333 0.15121 -0.17754 0.24809 0.00814 16 2 C 1S 0.03820 0.04189 -0.00821 0.03461 0.03777 17 2S 0.23552 0.04575 0.08897 0.16067 0.07269 18 2PX -0.01705 -0.02454 0.01205 -0.00633 0.00100 19 2PY 0.08998 -0.08299 0.12020 0.10816 -0.08633 20 2PZ 0.12352 0.09655 -0.02697 0.11981 0.02383 21 3S -0.93498 -2.58810 0.37586 -0.77956 -1.44307 22 3PX -0.01120 -0.15746 0.07951 -0.01910 -0.13005 23 3PY 0.15530 -0.81377 0.01206 0.08040 -0.62447 24 3PZ 0.54690 1.04767 -0.02163 0.49013 0.49967 25 4XX 0.20352 0.30501 -0.12637 0.19986 0.18269 26 4YY 0.07154 -0.16552 0.22413 0.01335 -0.12010 27 4ZZ -0.35470 -0.10720 -0.06871 -0.24137 -0.00657 28 4XY 0.00394 -0.16730 -0.08095 0.02477 0.18035 29 4XZ -0.04031 -0.00932 -0.19844 0.08998 0.17777 30 4YZ -0.21065 0.15918 -0.07797 -0.19184 0.08140 31 3 C 1S 0.03818 -0.04191 0.00816 0.03462 -0.03778 32 2S 0.23558 -0.04590 -0.08923 0.16054 -0.07272 33 2PX -0.01703 0.02455 -0.01205 -0.00634 -0.00099 34 2PY -0.09004 -0.08293 0.12036 -0.10799 -0.08631 35 2PZ 0.12345 -0.09659 0.02679 0.11984 -0.02387 36 3S -0.93409 2.58850 -0.37466 -0.77999 1.44328 37 3PX -0.01114 0.15748 -0.07948 -0.01921 0.13008 38 3PY -0.15559 -0.81368 0.01219 -0.08049 -0.62439 39 3PZ 0.54658 -1.04797 0.02087 0.49013 -0.49982 40 4XX 0.20339 -0.30508 0.12607 0.20002 -0.18275 41 4YY 0.07160 0.16549 -0.22414 0.01300 0.12009 42 4ZZ -0.35467 0.10735 0.06908 -0.24125 0.00664 43 4XY -0.00398 -0.16732 -0.08091 -0.02488 0.18035 44 4XZ -0.04033 0.00933 0.19829 0.09027 -0.17777 45 4YZ 0.21073 0.15910 -0.07829 0.19175 0.08135 46 4 C 1S 0.00290 0.05724 -0.00390 -0.00113 -0.00394 47 2S 0.04174 0.73163 0.01808 -0.11222 0.19261 48 2PX 0.12246 -0.02118 -0.09020 -0.13502 -0.05406 49 2PY -0.03092 -0.06176 -0.03171 -0.00554 -0.05771 50 2PZ 0.21604 -0.01358 -0.05829 0.13876 -0.09598 51 3S -0.12064 -2.96756 0.61201 0.23352 -0.00036 52 3PX 0.35599 -0.07850 -0.29391 -0.67022 -0.75440 53 3PY 0.01581 1.52474 -0.06523 -0.18576 0.36684 54 3PZ 0.87711 -0.20282 0.28629 0.54794 -0.17659 55 4XX -0.30823 -0.12884 0.08308 -0.44564 0.26537 56 4YY 0.08982 0.03411 -0.09162 0.06196 -0.17407 57 4ZZ 0.22459 -0.03915 -0.03931 0.45523 -0.18876 58 4XY -0.16362 -0.03515 -0.06172 0.31994 0.30103 59 4XZ -0.45039 0.24081 0.24672 0.33178 -0.07785 60 4YZ -0.48330 0.15139 -0.17715 -0.24837 0.00823 61 5 C 1S -0.00376 -0.02570 0.01848 -0.04370 0.04039 62 2S -0.01271 -0.07241 0.18287 -0.12669 -0.04329 63 2PX -0.00974 -0.12936 -0.06063 -0.12345 -0.01337 64 2PY -0.00954 0.01522 0.09337 0.07475 0.18471 65 2PZ -0.03192 0.06283 -0.00321 0.05542 0.00664 66 3S 0.11435 1.46676 -0.74031 0.84084 -0.40981 67 3PX -0.00086 -0.34721 0.07247 -0.42722 -0.22410 68 3PY 0.01365 -0.18177 0.58757 0.17258 0.58226 69 3PZ 0.06010 0.17499 0.16295 0.25025 0.18382 70 4XX -0.01938 0.09156 0.35607 0.19797 0.39976 71 4YY -0.02568 -0.00444 -0.31653 -0.10861 -0.59705 72 4ZZ 0.02742 -0.11110 -0.08390 -0.11961 0.31422 73 4XY 0.03990 -0.17180 -0.05768 -0.22855 0.28037 74 4XZ 0.01037 -0.07238 0.11137 -0.32797 0.04953 75 4YZ -0.00864 0.08187 0.06038 0.12180 -0.09383 76 6 C 1S -0.00374 0.02570 -0.01841 -0.04374 -0.04038 77 2S -0.01260 0.07245 -0.18266 -0.12696 0.04330 78 2PX -0.00970 0.12937 0.06082 -0.12335 0.01339 79 2PY 0.00956 0.01523 0.09349 -0.07459 0.18472 80 2PZ -0.03194 -0.06283 0.00312 0.05542 -0.00663 81 3S 0.11354 -1.46692 0.73894 0.84202 0.40968 82 3PX -0.00065 0.34727 -0.07178 -0.42729 0.22415 83 3PY -0.01380 -0.18174 0.58787 -0.17163 0.58231 84 3PZ 0.05997 -0.17507 -0.16328 0.24995 -0.18380 85 4XX -0.01944 -0.09156 -0.35640 0.19733 -0.39980 86 4YY -0.02565 0.00445 0.31669 -0.10801 0.59709 87 4ZZ 0.02744 0.11110 0.08411 -0.11952 -0.31422 88 4XY -0.03991 -0.17181 -0.05805 0.22853 0.28033 89 4XZ 0.01038 0.07240 -0.11084 -0.32815 -0.04945 90 4YZ 0.00863 0.08186 0.06059 -0.12173 -0.09373 91 7 H 1S -0.02902 0.04648 -0.01208 -0.00772 -0.02390 92 2S -0.01003 0.23164 0.16453 0.04088 0.18573 93 8 H 1S 0.02331 0.13033 -0.07771 0.00809 0.05859 94 2S -0.10405 -0.33044 0.00797 -0.10903 -0.19711 95 9 H 1S 0.02326 -0.13033 0.07770 0.00820 -0.05859 96 2S -0.10396 0.33050 -0.00780 -0.10902 0.19713 97 10 H 1S -0.02903 -0.04647 0.01208 -0.00770 0.02390 98 2S -0.01015 -0.23163 -0.16460 0.04060 -0.18573 99 11 H 1S -0.00678 0.01023 0.15978 0.03168 -0.07587 100 2S 0.06919 -0.11339 -0.03850 0.03860 0.04405 101 12 H 1S -0.03620 0.02554 0.11879 0.03996 0.16422 102 2S -0.07773 0.08132 0.01399 -0.00865 -0.09366 103 13 H 1S -0.00676 -0.01022 -0.15983 0.03144 0.07587 104 2S 0.06921 0.11335 0.03845 0.03864 -0.04406 105 14 H 1S -0.03625 -0.02554 -0.11885 0.03974 -0.16423 106 2S -0.07775 -0.08129 -0.01398 -0.00867 0.09366 107 15 C 1S -0.06225 -0.01503 0.05932 0.02505 0.01998 108 2S -0.13190 -0.44608 0.37445 0.00282 0.44222 109 2PX 0.00967 0.12477 0.02319 0.01812 0.08695 110 2PY 0.11895 -0.05185 0.14687 -0.05519 -0.06650 111 2PZ 0.09988 -0.06078 0.07199 -0.07363 0.03294 112 3S 1.33267 2.03258 -2.13028 -0.45332 -1.39149 113 3PX 0.24032 0.20132 0.33128 -0.01546 -0.06872 114 3PY 0.18963 -0.96231 0.87893 0.02812 -0.12671 115 3PZ 0.51450 0.66124 -1.11845 -0.03795 -1.08983 116 4XX 0.30390 -0.12937 0.20287 -0.26628 -0.03508 117 4YY -0.19324 0.05969 -0.57629 0.08707 0.15609 118 4ZZ -0.15835 0.19126 0.31720 0.22141 -0.29763 119 4XY 0.15126 0.32547 -0.19797 -0.05069 0.09990 120 4XZ 0.28567 -0.02191 0.04691 -0.09420 -0.04601 121 4YZ 0.19289 -0.33176 -0.26807 0.02618 -0.11685 122 16 O 1S 0.02135 -0.03077 0.01017 -0.01045 -0.01592 123 2S 0.29004 -0.11442 -0.05665 -0.08668 -0.19137 124 2PX 0.04233 0.01236 -0.04097 0.01483 -0.01699 125 2PY -0.00619 -0.04724 0.01520 0.02073 -0.00423 126 2PZ -0.01422 0.03452 -0.00813 0.02197 -0.00120 127 3S -1.02213 0.38651 0.32997 0.35088 0.78527 128 3PX -0.28238 -0.09557 0.41674 -0.01132 0.33239 129 3PY 0.26336 -0.01455 0.05125 -0.21642 -0.08365 130 3PZ 0.01315 -0.08791 -0.05916 -0.11458 0.03725 131 4XX 0.00337 0.17555 0.19076 -0.06985 0.16022 132 4YY 0.01649 -0.10285 -0.11217 0.04200 -0.08672 133 4ZZ 0.10144 -0.22465 -0.05948 -0.00582 -0.15308 134 4XY 0.05977 0.33203 -0.07067 -0.06452 0.02614 135 4XZ 0.13348 -0.32342 0.18078 -0.21255 0.02955 136 4YZ -0.03222 -0.05859 0.12947 0.03747 -0.07383 137 17 C 1S -0.00931 0.00001 -0.00001 0.00982 0.00000 138 2S -0.11415 0.00002 0.00007 -0.09012 0.00000 139 2PX 0.03764 -0.00002 0.00005 -0.07153 0.00000 140 2PY -0.00004 -0.22391 0.17595 0.00013 -0.06363 141 2PZ -0.04477 0.00003 -0.00003 0.04059 0.00000 142 3S 0.58977 -0.00027 0.00015 -0.25011 -0.00002 143 3PX 0.27479 -0.00013 -0.00002 0.03708 -0.00002 144 3PY -0.00005 -0.26730 0.28511 0.00022 -0.03261 145 3PZ -0.16771 0.00005 -0.00015 0.20048 -0.00001 146 4XX -0.09451 0.00002 -0.00003 0.06587 0.00001 147 4YY 0.06213 -0.00001 0.00001 -0.05278 -0.00001 148 4ZZ 0.08487 -0.00001 -0.00002 0.04100 0.00000 149 4XY -0.00001 -0.02142 0.25526 0.00021 -0.03074 150 4XZ -0.14797 0.00005 -0.00009 0.11283 0.00000 151 4YZ 0.00007 0.39809 -0.14384 -0.00009 0.06655 152 18 C 1S -0.06224 0.01505 -0.05936 0.02495 -0.01997 153 2S -0.13176 0.44615 -0.37445 0.00216 -0.44221 154 2PX 0.00961 -0.12476 -0.02321 0.01807 -0.08695 155 2PY -0.11898 -0.05180 0.14679 0.05541 -0.06649 156 2PZ 0.09990 0.06076 -0.07187 -0.07374 -0.03294 157 3S 1.33194 -2.03308 2.13097 -0.44968 1.39142 158 3PX 0.24029 -0.20137 -0.33123 -0.01593 0.06873 159 3PY -0.19003 -0.96224 0.87894 -0.02676 -0.12671 160 3PZ 0.51426 -0.66150 1.11854 -0.03604 1.08979 161 4XX 0.30398 0.12927 -0.20245 -0.26660 0.03509 162 4YY -0.19329 -0.05961 0.57615 0.08796 -0.15608 163 4ZZ -0.15841 -0.19123 -0.31756 0.22094 0.29761 164 4XY -0.15117 0.32552 -0.19808 0.05042 0.09989 165 4XZ 0.28566 0.02185 -0.04677 -0.09423 0.04600 166 4YZ -0.19302 -0.33168 -0.26800 -0.02666 -0.11685 167 19 H 1S 0.08196 -0.17669 -0.24884 -0.03277 0.02048 168 2S 0.04142 0.27263 -0.22769 0.09215 -0.24670 169 20 H 1S -0.06942 0.00003 0.00003 -0.04282 0.00001 170 2S 0.00824 0.00001 0.00003 -0.03377 0.00000 171 21 H 1S 0.06507 -0.00001 0.00001 -0.01959 0.00000 172 2S -0.03699 0.00000 -0.00006 0.10210 0.00000 173 22 H 1S 0.08202 0.17665 0.24890 -0.03238 -0.02048 174 2S 0.04132 -0.27266 0.22755 0.09253 0.24670 175 23 O 1S 0.02136 0.03076 -0.01016 -0.01046 0.01591 176 2S 0.29010 0.11421 0.05677 -0.08657 0.19134 177 2PX 0.04232 -0.01237 0.04095 0.01490 0.01698 178 2PY 0.00618 -0.04725 0.01523 -0.02071 -0.00423 179 2PZ -0.01424 -0.03452 0.00810 0.02198 0.00120 180 3S -1.02231 -0.38582 -0.33045 0.35025 -0.78519 181 3PX -0.28236 0.09569 -0.41675 -0.01203 -0.33237 182 3PY -0.26339 -0.01434 0.05093 0.21651 -0.08365 183 3PZ 0.01319 0.08797 0.05937 -0.11447 -0.03722 184 4XX 0.00330 -0.17554 -0.19065 -0.07020 -0.16021 185 4YY 0.01652 0.10288 0.11208 0.04221 0.08671 186 4ZZ 0.10153 0.22456 0.05948 -0.00569 0.15307 187 4XY -0.05966 0.33204 -0.07081 0.06444 0.02612 188 4XZ 0.13360 0.32339 -0.18046 -0.21281 -0.02953 189 4YZ 0.03221 -0.05855 0.12954 -0.03727 -0.07382 171 172 173 174 175 V V V V V Eigenvalues -- 2.74803 2.77572 2.84212 2.86888 2.89192 1 1 C 1S 0.05434 -0.00129 -0.04274 -0.00665 -0.06901 2 2S 0.39362 -0.14997 -0.88008 -0.26694 -0.93695 3 2PX 0.03684 0.04782 -0.20580 0.01567 -0.01291 4 2PY 0.03448 -0.02589 -0.10003 -0.02679 -0.07435 5 2PZ 0.19846 0.01112 -0.04500 0.16007 -0.04105 6 3S -1.61700 0.37249 2.95417 0.77071 4.02401 7 3PX 0.03428 0.05744 -1.05493 0.02041 -0.10800 8 3PY -0.59557 0.10373 1.56075 0.51170 1.73361 9 3PZ 0.49092 -0.06244 0.05463 1.00207 0.04379 10 4XX -0.38848 0.03203 -0.02049 -0.20834 0.24974 11 4YY 0.21116 0.05030 0.18563 0.21773 -0.01122 12 4ZZ 0.14181 -0.01495 0.10934 0.12259 -0.01897 13 4XY -0.06288 0.09622 -0.31628 0.01378 0.11656 14 4XZ -0.17112 -0.08935 0.43593 -0.13210 -0.20434 15 4YZ 0.12018 -0.00425 0.03943 0.42604 0.05390 16 2 C 1S 0.07122 -0.00191 0.01762 0.00329 0.00835 17 2S 0.27074 -0.05572 -0.02251 0.22228 -0.15777 18 2PX 0.01318 -0.00110 -0.01094 -0.01598 -0.03687 19 2PY -0.39055 -0.01213 0.06585 0.56301 -0.02474 20 2PZ -0.06782 0.00556 0.10607 0.14253 0.09430 21 3S -2.60670 -0.00476 -1.52456 0.01951 -1.31717 22 3PX -0.01210 -0.01996 0.03557 -0.10690 -0.21403 23 3PY -1.30791 0.03934 -0.26554 1.05316 -0.12226 24 3PZ 0.73868 -0.01172 0.82712 0.88564 0.73418 25 4XX 0.51906 0.02362 0.10950 -0.06991 0.10301 26 4YY -0.63207 0.00791 0.09834 0.90480 -0.05233 27 4ZZ 0.03072 -0.01723 -0.12930 -0.68396 0.00535 28 4XY -0.05312 -0.01456 0.04089 -0.02557 -0.10413 29 4XZ -0.05143 0.02444 0.09067 0.06029 0.08536 30 4YZ 0.11235 0.02259 0.23002 0.01503 -0.06588 31 3 C 1S -0.07122 -0.00192 -0.01762 -0.00329 -0.00835 32 2S -0.27078 -0.05580 0.02248 -0.22228 0.15774 33 2PX -0.01317 -0.00110 0.01094 0.01596 0.03687 34 2PY -0.39054 0.01210 0.06586 0.56302 -0.02472 35 2PZ 0.06780 0.00557 -0.10606 -0.14250 -0.09430 36 3S 2.60675 -0.00413 1.52459 -0.01950 1.31720 37 3PX 0.01215 -0.01998 -0.03557 0.10687 0.21402 38 3PY -1.30787 -0.03959 -0.26550 1.05322 -0.12223 39 3PZ -0.73879 -0.01199 -0.82715 -0.88557 -0.73422 40 4XX -0.51907 0.02357 -0.10950 0.06991 -0.10301 41 4YY 0.63207 0.00797 -0.09836 -0.90480 0.05234 42 4ZZ -0.03069 -0.01721 0.12933 0.68396 -0.00535 43 4XY -0.05317 0.01457 0.04089 -0.02552 -0.10413 44 4XZ 0.05142 0.02444 -0.09067 -0.06029 -0.08536 45 4YZ 0.11239 -0.02255 0.23000 0.01492 -0.06587 46 4 C 1S -0.05434 -0.00129 0.04273 0.00665 0.06901 47 2S -0.39360 -0.14993 0.88009 0.26696 0.93696 48 2PX -0.03685 0.04785 0.20580 -0.01567 0.01291 49 2PY 0.03449 0.02589 -0.10003 -0.02678 -0.07436 50 2PZ -0.19847 0.01110 0.04499 -0.16007 0.04104 51 3S 1.61698 0.37224 -2.95420 -0.77075 -4.02405 52 3PX -0.03426 0.05760 1.05489 -0.02039 0.10796 53 3PY -0.59553 -0.10361 1.56079 0.51177 1.73361 54 3PZ -0.49099 -0.06249 -0.05450 -1.00204 -0.04367 55 4XX 0.38849 0.03205 0.02053 0.20833 -0.24975 56 4YY -0.21118 0.05029 -0.18566 -0.21777 0.01122 57 4ZZ -0.14180 -0.01497 -0.10935 -0.12253 0.01898 58 4XY -0.06287 -0.09625 -0.31625 0.01378 0.11654 59 4XZ 0.17114 -0.08942 -0.43594 0.13209 0.20434 60 4YZ 0.12019 0.00428 0.03940 0.42604 0.05391 61 5 C 1S 0.01338 0.01463 -0.00128 -0.00092 -0.03119 62 2S 0.27010 0.04187 -0.03273 0.06552 -0.12960 63 2PX 0.06984 0.02658 -0.00028 0.00004 -0.15254 64 2PY -0.11531 -0.01208 -0.08567 -0.02857 0.07816 65 2PZ -0.03528 -0.01665 0.00189 0.01196 0.09234 66 3S -1.12015 -0.27900 0.86563 0.06154 1.75497 67 3PX 0.46925 0.16334 0.12010 0.14727 -0.65512 68 3PY -0.10117 -0.02443 -0.71814 -0.20762 -0.12770 69 3PZ -0.26929 -0.02936 -0.16981 0.05755 0.20378 70 4XX -0.13753 -0.05580 -0.27107 -0.12938 0.12207 71 4YY 0.33975 0.04458 0.23108 0.04527 -0.20380 72 4ZZ -0.26622 0.03910 0.05945 0.03940 0.05429 73 4XY 0.07217 0.02496 0.24420 0.08753 -0.12433 74 4XZ 0.22449 0.06240 0.15977 0.01360 -0.21337 75 4YZ -0.00371 0.00809 -0.13360 -0.04367 0.00371 76 6 C 1S -0.01338 0.01463 0.00128 0.00092 0.03119 77 2S -0.27010 0.04183 0.03274 -0.06553 0.12961 78 2PX -0.06983 0.02657 0.00028 -0.00004 0.15254 79 2PY -0.11532 0.01206 -0.08567 -0.02857 0.07818 80 2PZ 0.03527 -0.01665 -0.00190 -0.01196 -0.09234 81 3S 1.12015 -0.27894 -0.86563 -0.06152 -1.75497 82 3PX -0.46925 0.16328 -0.12009 -0.14728 0.65512 83 3PY -0.10120 0.02435 -0.71816 -0.20762 -0.12768 84 3PZ 0.26929 -0.02928 0.16975 -0.05758 -0.20381 85 4XX 0.13753 -0.05573 0.27106 0.12938 -0.12206 86 4YY -0.33975 0.04451 -0.23106 -0.04527 0.20379 87 4ZZ 0.26623 0.03911 -0.05947 -0.03941 -0.05430 88 4XY 0.07219 -0.02494 0.24422 0.08753 -0.12435 89 4XZ -0.22448 0.06236 -0.15975 -0.01360 0.21337 90 4YZ -0.00378 -0.00809 -0.13363 -0.04367 0.00374 91 7 H 1S -0.07014 -0.04488 -0.04927 -0.05777 -0.02199 92 2S -0.14552 0.05293 0.34300 0.20758 0.26759 93 8 H 1S 0.12800 0.03149 0.12064 0.10296 -0.02264 94 2S -0.37635 -0.00582 -0.22109 -0.06261 -0.12204 95 9 H 1S -0.12800 0.03147 -0.12064 -0.10296 0.02264 96 2S 0.37636 -0.00573 0.22110 0.06261 0.12205 97 10 H 1S 0.07014 -0.04488 0.04927 0.05778 0.02200 98 2S 0.14552 0.05292 -0.34300 -0.20758 -0.26759 99 11 H 1S 0.15906 0.02597 -0.12020 -0.02849 -0.12797 100 2S -0.05419 -0.01419 -0.00410 0.01993 -0.02512 101 12 H 1S -0.01863 -0.01117 0.04340 -0.00056 -0.01585 102 2S -0.09368 -0.00947 0.03400 0.00886 0.06408 103 13 H 1S -0.15907 0.02597 0.12020 0.02849 0.12797 104 2S 0.05419 -0.01418 0.00410 -0.01993 0.02511 105 14 H 1S 0.01864 -0.01116 -0.04341 0.00056 0.01585 106 2S 0.09368 -0.00946 -0.03400 -0.00886 -0.06407 107 15 C 1S 0.02941 0.01613 -0.07028 -0.00259 -0.08539 108 2S 0.36736 0.03193 -0.51606 0.01967 -0.93345 109 2PX -0.14841 0.15473 0.10180 -0.10116 -0.02999 110 2PY -0.01658 -0.08976 0.04856 -0.02957 -0.13851 111 2PZ 0.03910 -0.01190 0.06907 0.00915 -0.08287 112 3S -1.58004 -0.48074 3.62143 0.30677 4.99066 113 3PX -0.30709 0.22091 0.35708 -0.48709 -0.07378 114 3PY 0.15634 -0.07445 -0.54058 -0.35517 -1.53876 115 3PZ -1.05725 -0.14932 1.34752 0.00603 1.88777 116 4XX -0.01996 -0.09951 0.28784 -0.10394 -0.08446 117 4YY 0.09559 -0.03362 -0.27346 0.11819 0.39328 118 4ZZ -0.13149 0.13722 0.00529 -0.00748 -0.09984 119 4XY -0.29646 0.23184 0.23535 -0.21004 -0.08093 120 4XZ -0.20828 0.11186 0.26760 -0.21618 -0.15276 121 4YZ -0.10658 -0.04643 -0.07918 -0.06648 -0.06770 122 16 O 1S 0.00470 -0.05196 0.01088 -0.00107 0.03658 123 2S 0.04256 -0.54431 0.40753 0.03457 0.71332 124 2PX -0.00864 0.03024 0.00586 -0.00144 0.01217 125 2PY -0.01358 -0.02381 -0.04453 0.00421 -0.01072 126 2PZ -0.00168 -0.00730 0.00170 -0.00215 0.03397 127 3S 0.09465 1.92068 -1.31797 -0.15436 -2.45902 128 3PX 0.11784 -0.06295 -0.16772 -0.22025 -0.31067 129 3PY 0.08234 -0.56874 0.54480 -0.03499 0.82093 130 3PZ 0.08332 0.22452 -0.14986 0.14476 -0.38828 131 4XX -0.05610 0.12798 0.18498 -0.15809 0.01317 132 4YY 0.02943 -0.23869 -0.25861 0.11139 -0.25833 133 4ZZ 0.02130 -0.11489 0.02962 0.02051 0.28328 134 4XY -0.03610 0.35437 -0.00186 0.06170 -0.27226 135 4XZ 0.19026 -0.48419 0.10699 0.03393 0.06458 136 4YZ 0.06812 -0.35694 0.13664 -0.02534 0.38292 137 17 C 1S 0.00000 0.07710 0.00000 0.00000 0.00000 138 2S 0.00001 -0.21681 0.00001 0.00000 0.00001 139 2PX 0.00000 -0.25813 0.00001 0.00000 -0.00001 140 2PY 0.11219 0.00002 0.36342 -0.06921 0.69955 141 2PZ 0.00000 0.28637 -0.00001 0.00000 0.00000 142 3S -0.00002 -1.89599 0.00006 -0.00003 -0.00010 143 3PX -0.00003 -0.27548 -0.00002 -0.00001 -0.00006 144 3PY 0.05544 0.00001 0.28826 -0.16268 0.61319 145 3PZ 0.00000 0.29820 -0.00001 0.00000 0.00000 146 4XX -0.00002 0.50561 -0.00004 0.00001 0.00000 147 4YY 0.00002 -0.82457 0.00005 -0.00001 -0.00001 148 4ZZ -0.00001 0.44901 -0.00002 0.00000 0.00002 149 4XY 0.03407 0.00003 0.35871 -0.10965 0.55891 150 4XZ 0.00001 0.07268 0.00000 0.00000 0.00001 151 4YZ -0.08509 0.00000 -0.21444 0.07221 -0.53359 152 18 C 1S -0.02941 0.01613 0.07028 0.00259 0.08539 153 2S -0.36733 0.03191 0.51605 -0.01968 0.93346 154 2PX 0.14840 0.15473 -0.10181 0.10116 0.02998 155 2PY -0.01657 0.08977 0.04856 -0.02957 -0.13852 156 2PZ -0.03910 -0.01193 -0.06907 -0.00916 0.08287 157 3S 1.58003 -0.48090 -3.62142 -0.30672 -4.99060 158 3PX 0.30709 0.22085 -0.35711 0.48708 0.07373 159 3PY 0.15628 0.07451 -0.54054 -0.35517 -1.53873 160 3PZ 1.05721 -0.14940 -1.34754 -0.00603 -1.88782 161 4XX 0.01998 -0.09953 -0.28786 0.10396 0.08448 162 4YY -0.09559 -0.03359 0.27347 -0.11820 -0.39329 163 4ZZ 0.13146 0.13723 -0.00529 0.00746 0.09983 164 4XY -0.29645 -0.23182 0.23537 -0.21004 -0.08092 165 4XZ 0.20827 0.11186 -0.26757 0.21617 0.15275 166 4YZ -0.10658 0.04649 -0.07917 -0.06648 -0.06770 167 19 H 1S -0.04924 -0.01894 -0.06407 -0.03245 -0.01428 168 2S -0.23903 0.03903 0.16014 -0.00162 0.37235 169 20 H 1S 0.00001 -0.05630 0.00001 0.00000 0.00001 170 2S 0.00000 0.22895 -0.00001 0.00001 0.00002 171 21 H 1S 0.00000 -0.05732 0.00001 0.00000 0.00000 172 2S -0.00001 0.24511 -0.00002 0.00000 -0.00001 173 22 H 1S 0.04924 -0.01896 0.06407 0.03245 0.01427 174 2S 0.23901 0.03905 -0.16015 0.00162 -0.37236 175 23 O 1S -0.00470 -0.05196 -0.01088 0.00107 -0.03658 176 2S -0.04258 -0.54435 -0.40752 -0.03457 -0.71334 177 2PX 0.00863 0.03024 -0.00587 0.00144 -0.01216 178 2PY -0.01359 0.02380 -0.04453 0.00421 -0.01073 179 2PZ 0.00167 -0.00730 -0.00170 0.00215 -0.03397 180 3S -0.09463 1.92079 1.31789 0.15435 2.45911 181 3PX -0.11784 -0.06294 0.16776 0.22023 0.31063 182 3PY 0.08237 0.56879 0.54478 -0.03498 0.82097 183 3PZ -0.08328 0.22452 0.14982 -0.14475 0.38829 184 4XX 0.05607 0.12799 -0.18497 0.15807 -0.01318 185 4YY -0.02940 -0.23868 0.25864 -0.11139 0.25835 186 4ZZ -0.02129 -0.11492 -0.02962 -0.02049 -0.28329 187 4XY -0.03606 -0.35437 -0.00182 0.06170 -0.27229 188 4XZ -0.19022 -0.48422 -0.10694 -0.03394 -0.06459 189 4YZ 0.06812 0.35695 0.13659 -0.02533 0.38293 176 177 178 179 180 V V V V V Eigenvalues -- 2.92689 2.97424 3.13486 4.00051 4.17339 1 1 C 1S -0.00631 -0.04119 -0.06804 -0.04187 -0.07854 2 2S -0.15189 -0.03514 -1.11965 0.23666 -0.47541 3 2PX 0.02494 -0.05258 -0.07553 -0.03137 -0.10881 4 2PY -0.03689 0.04743 -0.12183 -0.01070 -0.04115 5 2PZ 0.03066 0.21124 -0.04698 -0.02831 -0.00715 6 3S 0.63825 1.16243 4.27170 0.26588 2.90070 7 3PX 0.12466 -0.21069 -0.51526 0.13762 -0.23628 8 3PY 0.26368 0.46564 2.01369 0.07219 1.46153 9 3PZ -0.17774 0.58918 -0.31966 -0.10708 -0.01927 10 4XX -0.00067 -0.22161 0.22960 -0.10748 0.05248 11 4YY -0.01097 -0.34824 0.03245 -0.16943 -0.05996 12 4ZZ 0.05240 0.50503 0.10793 -0.14477 -0.01859 13 4XY 0.10753 -0.07803 -0.00887 0.02899 -0.03817 14 4XZ -0.14011 0.01344 -0.02418 0.00358 0.01572 15 4YZ -0.01823 0.15057 -0.08485 -0.03438 0.01192 16 2 C 1S -0.00549 0.03439 0.01198 0.03334 -0.06929 17 2S 0.01982 0.08215 -0.20980 -0.34634 0.50501 18 2PX -0.02433 -0.00111 -0.03332 -0.00421 -0.04675 19 2PY 0.02735 0.04323 -0.05775 -0.05073 -0.08426 20 2PZ 0.01699 0.03567 0.09338 -0.00307 0.04405 21 3S 0.00519 -1.32872 -1.49848 -0.03197 -1.04419 22 3PX -0.01065 -0.08497 -0.10116 -0.06081 -0.03280 23 3PY -0.05817 0.02612 -0.40577 0.07254 -0.29486 24 3PZ 0.02243 1.05301 0.67263 -0.07325 0.78080 25 4XX 0.01519 0.13727 0.12828 0.15272 -0.22501 26 4YY -0.04848 0.04285 -0.10767 0.16630 -0.40829 27 4ZZ -0.01114 -0.12367 0.07765 0.16621 -0.33734 28 4XY -0.00388 0.08581 -0.03814 -0.00572 0.01669 29 4XZ 0.03752 0.04010 0.07333 0.04188 0.04448 30 4YZ -0.00563 -0.85444 -0.05247 0.01838 -0.00795 31 3 C 1S -0.00549 -0.03439 -0.01198 0.03335 0.06926 32 2S 0.01981 -0.08217 0.20978 -0.34648 -0.50482 33 2PX -0.02433 0.00111 0.03333 -0.00421 0.04675 34 2PY -0.02736 0.04323 -0.05774 0.05071 -0.08427 35 2PZ 0.01699 -0.03567 -0.09339 -0.00307 -0.04405 36 3S 0.00523 1.32875 1.49850 -0.03175 1.04425 37 3PX -0.01064 0.08497 0.10116 -0.06084 0.03281 38 3PY 0.05813 0.02619 -0.40574 -0.07261 -0.29484 39 3PZ 0.02243 -1.05302 -0.67268 -0.07339 -0.78082 40 4XX 0.01519 -0.13728 -0.12828 0.15276 0.22489 41 4YY -0.04847 -0.04276 0.10767 0.16638 0.40818 42 4ZZ -0.01114 0.12358 -0.07766 0.16628 0.33719 43 4XY 0.00387 0.08581 -0.03815 0.00572 0.01669 44 4XZ 0.03751 -0.04007 -0.07332 0.04189 -0.04447 45 4YZ 0.00568 -0.85446 -0.05245 -0.01838 -0.00794 46 4 C 1S -0.00632 0.04119 0.06804 -0.04187 0.07855 47 2S -0.15186 0.03513 1.11968 0.23667 0.47531 48 2PX 0.02493 0.05258 0.07553 -0.03137 0.10880 49 2PY 0.03689 0.04745 -0.12183 0.01071 -0.04115 50 2PZ 0.03067 -0.21124 0.04697 -0.02832 0.00715 51 3S 0.63814 -1.16239 -4.27180 0.26574 -2.90070 52 3PX 0.12462 0.21070 0.51522 0.13767 0.23623 53 3PY -0.26362 0.46566 2.01367 -0.07214 1.46147 54 3PZ -0.17772 -0.58918 0.31983 -0.10713 0.01940 55 4XX -0.00067 0.22162 -0.22961 -0.10747 -0.05244 56 4YY -0.01100 0.34821 -0.03245 -0.16944 0.06001 57 4ZZ 0.05243 -0.50501 -0.10795 -0.14478 0.01865 58 4XY -0.10750 -0.07805 -0.00886 -0.02899 -0.03816 59 4XZ -0.14009 -0.01345 0.02419 0.00358 -0.01572 60 4YZ 0.01822 0.15064 -0.08485 0.03439 0.01191 61 5 C 1S 0.02622 0.00485 -0.03997 -0.07587 0.01210 62 2S 0.08387 0.00062 -0.15827 0.62530 -0.52446 63 2PX 0.03391 0.00962 -0.12814 -0.01228 -0.03642 64 2PY -0.03219 -0.01683 0.05095 -0.02435 -0.01108 65 2PZ -0.03078 -0.00150 0.08863 -0.01715 0.06247 66 3S -0.52777 0.15204 2.07652 -0.04309 1.56885 67 3PX 0.33998 0.15597 -0.81375 0.22629 -0.77906 68 3PY -0.01428 -0.25218 -0.40851 -0.00135 -0.46239 69 3PZ 0.00385 -0.09750 -0.05504 0.02416 -0.08923 70 4XX -0.09914 -0.05767 0.09449 -0.36576 0.20781 71 4YY 0.06953 0.11932 -0.17593 -0.28029 0.16796 72 4ZZ 0.09126 -0.03822 0.00861 -0.32425 0.17311 73 4XY 0.03314 -0.02538 -0.01704 0.00436 0.02234 74 4XZ 0.04350 0.12445 -0.09119 0.00529 -0.04523 75 4YZ 0.02239 -0.00785 -0.05036 0.01897 -0.02093 76 6 C 1S 0.02623 -0.00485 0.03996 -0.07587 -0.01208 77 2S 0.08388 -0.00061 0.15827 0.62529 0.52435 78 2PX 0.03392 -0.00961 0.12814 -0.01228 0.03642 79 2PY 0.03220 -0.01683 0.05095 0.02435 -0.01107 80 2PZ -0.03078 0.00149 -0.08862 -0.01715 -0.06247 81 3S -0.52784 -0.15210 -2.07648 -0.04308 -1.56892 82 3PX 0.34006 -0.15593 0.81373 0.22629 0.77906 83 3PY 0.01431 -0.25218 -0.40851 0.00134 -0.46240 84 3PZ 0.00384 0.09748 0.05498 0.02417 0.08913 85 4XX -0.09915 0.05766 -0.09448 -0.36575 -0.20773 86 4YY 0.06956 -0.11932 0.17593 -0.28028 -0.16789 87 4ZZ 0.09126 0.03823 -0.00863 -0.32425 -0.17304 88 4XY -0.03316 -0.02537 -0.01705 -0.00436 0.02234 89 4XZ 0.04352 -0.12444 0.09120 0.00529 0.04524 90 4YZ -0.02239 -0.00787 -0.05035 -0.01896 -0.02093 91 7 H 1S 0.00841 0.14079 0.00055 0.02570 0.02526 92 2S 0.08000 -0.04296 0.42341 0.01032 0.29276 93 8 H 1S -0.00121 -0.34503 -0.02868 -0.01043 0.01370 94 2S -0.01756 -0.05455 -0.15125 0.08175 -0.25545 95 9 H 1S -0.00123 0.34503 0.02868 -0.01044 -0.01368 96 2S -0.01755 0.05455 0.15126 0.08180 0.25543 97 10 H 1S 0.00842 -0.14079 -0.00055 0.02571 -0.02527 98 2S 0.07998 0.04297 -0.42340 0.01031 -0.29272 99 11 H 1S 0.04390 0.00639 -0.18655 0.07270 -0.15750 100 2S -0.00132 -0.06598 -0.02883 -0.07159 0.01401 101 12 H 1S -0.00356 0.01876 0.00499 0.02925 0.02062 102 2S -0.06534 -0.00297 -0.04427 -0.13329 -0.18958 103 13 H 1S 0.04391 -0.00638 0.18655 0.07270 0.15750 104 2S -0.00133 0.06598 0.02882 -0.07159 -0.01402 105 14 H 1S -0.00355 -0.01877 -0.00499 0.02925 -0.02063 106 2S -0.06533 0.00297 0.04428 -0.13328 0.18961 107 15 C 1S 0.05707 -0.01199 -0.11367 -0.05489 0.05539 108 2S -0.08451 -0.08730 -0.63362 0.50539 -1.28940 109 2PX 0.36999 0.02165 -0.30920 0.05411 -0.11322 110 2PY -0.11539 0.00114 0.15272 -0.05395 -0.04292 111 2PZ -0.10653 0.01948 0.11231 -0.02657 0.03710 112 3S -1.39621 0.73220 5.67102 -0.81032 4.23567 113 3PX 0.69036 -0.02793 -0.72948 0.51107 -1.19975 114 3PY -0.23833 -0.41500 -0.52901 -0.08925 -0.67204 115 3PZ -0.43783 0.04948 2.20369 -0.21162 1.70294 116 4XX -0.38838 0.07673 0.62968 -0.28286 0.63829 117 4YY 0.22610 0.02375 -0.36907 -0.19160 0.51246 118 4ZZ 0.23409 -0.10244 -0.15722 -0.20830 0.43121 119 4XY 0.25119 0.19724 -0.18133 -0.03910 0.03593 120 4XZ 0.42760 -0.01375 -0.28229 0.06376 -0.07139 121 4YZ -0.09309 -0.03138 0.07399 0.01897 -0.03688 122 16 O 1S -0.01253 -0.00443 -0.01305 -0.36372 0.39027 123 2S -0.22390 0.05926 0.64573 -0.38971 0.67390 124 2PX -0.06957 -0.01127 0.03992 -0.05899 0.09234 125 2PY -0.04908 -0.02536 0.01948 0.10786 -0.16010 126 2PZ 0.03154 0.00767 -0.01128 -0.00509 0.00254 127 3S 0.65326 -0.13684 -1.97912 4.46433 -5.49039 128 3PX 1.29346 0.06318 -1.68105 0.31278 -1.18816 129 3PY 0.31353 0.18751 0.10283 -0.86182 0.80467 130 3PZ -0.62140 -0.03965 0.57673 0.06516 0.22273 131 4XX 0.57138 0.08891 -0.67806 -1.06842 1.02173 132 4YY -0.41079 -0.12190 0.22789 -1.11338 1.24057 133 4ZZ -0.14277 -0.02962 0.05347 -1.24626 1.40099 134 4XY -0.53260 0.06229 0.42186 0.02827 0.17200 135 4XZ -0.22458 0.01255 0.21093 -0.10009 0.19454 136 4YZ 0.31137 -0.00100 -0.22577 -0.11195 -0.02258 137 17 C 1S -0.06422 0.00000 0.00000 -0.12954 -0.00002 138 2S 0.02259 0.00000 0.00002 1.11740 0.00014 139 2PX 0.19547 0.00000 0.00000 -0.12629 -0.00001 140 2PY 0.00000 0.07102 -0.19846 0.00000 0.08046 141 2PZ -0.23037 0.00000 0.00001 0.09435 0.00001 142 3S 1.83217 0.00002 -0.00006 -1.85779 -0.00004 143 3PX 0.40748 -0.00001 -0.00004 -0.58043 -0.00006 144 3PY 0.00000 0.07190 -0.69039 -0.00002 0.34712 145 3PZ -0.39504 -0.00002 0.00001 0.62394 0.00002 146 4XX -0.19610 -0.00001 0.00000 -0.61574 -0.00008 147 4YY 0.29639 0.00001 0.00000 -0.48012 -0.00008 148 4ZZ -0.08020 0.00000 0.00000 -0.60475 -0.00008 149 4XY -0.00001 0.07931 -0.21985 0.00000 -0.01025 150 4XZ -0.20645 0.00000 0.00001 0.04597 0.00001 151 4YZ -0.00001 -0.03002 0.25484 0.00000 0.11638 152 18 C 1S 0.05707 0.01199 0.11366 -0.05488 -0.05538 153 2S -0.08448 0.08729 0.63360 0.50537 1.28938 154 2PX 0.37000 -0.02163 0.30919 0.05410 0.11322 155 2PY 0.11539 0.00115 0.15271 0.05395 -0.04291 156 2PZ -0.10653 -0.01948 -0.11231 -0.02657 -0.03709 157 3S -1.39632 -0.73231 -5.67092 -0.81028 -4.23574 158 3PX 0.69034 0.02798 0.72941 0.51101 1.19973 159 3PY 0.23832 -0.41498 -0.52896 0.08926 -0.67201 160 3PZ -0.43791 -0.04953 -2.20371 -0.21162 -1.70306 161 4XX -0.38834 -0.07676 -0.62964 -0.28285 -0.63826 162 4YY 0.22609 -0.02373 0.36906 -0.19159 -0.51243 163 4ZZ 0.23406 0.10245 0.15720 -0.20829 -0.43121 164 4XY -0.25123 0.19722 -0.18133 0.03910 0.03594 165 4XZ 0.42764 0.01380 0.28231 0.06375 0.07140 166 4YZ 0.09309 -0.03138 0.07401 -0.01897 -0.03688 167 19 H 1S -0.04408 0.00354 0.01113 0.06326 -0.11954 168 2S 0.03815 -0.03588 0.20041 0.01318 0.34448 169 20 H 1S -0.08569 0.00000 0.00001 0.23989 0.00002 170 2S -0.08288 0.00001 0.00000 -0.11881 -0.00002 171 21 H 1S -0.00688 0.00000 0.00000 0.21945 0.00001 172 2S -0.08487 -0.00001 -0.00001 -0.00573 -0.00003 173 22 H 1S -0.04408 -0.00355 -0.01113 0.06325 0.11954 174 2S 0.03814 0.03588 -0.20042 0.01319 -0.34451 175 23 O 1S -0.01253 0.00443 0.01306 -0.36370 -0.39030 176 2S -0.22393 -0.05930 -0.64573 -0.38969 -0.67395 177 2PX -0.06957 0.01127 -0.03992 -0.05898 -0.09235 178 2PY 0.04908 -0.02536 0.01948 -0.10785 -0.16011 179 2PZ 0.03154 -0.00767 0.01128 -0.00509 -0.00253 180 3S 0.65332 0.13694 1.97912 4.46408 5.49073 181 3PX 1.29349 -0.06308 1.68100 0.31273 1.18815 182 3PY -0.31351 0.18751 0.10286 0.86179 0.80478 183 3PZ -0.62142 0.03962 -0.57675 0.06514 -0.22275 184 4XX 0.57137 -0.08887 0.67802 -1.06836 -1.02183 185 4YY -0.41080 0.12189 -0.22787 -1.11330 -1.24061 186 4ZZ -0.14276 0.02961 -0.05344 -1.24619 -1.40106 187 4XY 0.53261 0.06233 0.42187 -0.02827 0.17199 188 4XZ -0.22461 -0.01255 -0.21094 -0.10009 -0.19456 189 4YZ -0.31136 -0.00102 -0.22578 0.11195 -0.02257 181 182 183 184 185 V V V V V Eigenvalues -- 4.18038 4.26846 4.30003 4.42922 4.43128 1 1 C 1S -0.16250 -0.02840 0.07009 -0.13512 0.08462 2 2S 0.83404 0.06002 -0.49347 0.05854 -0.43423 3 2PX 0.02243 -0.03864 0.05382 0.02963 -0.01765 4 2PY -0.01093 -0.00134 0.00847 -0.08773 0.01609 5 2PZ 0.00524 0.03103 0.01364 0.02013 0.02419 6 3S 0.57735 0.24850 -0.20027 1.21881 -0.58051 7 3PX -0.01536 0.11335 -0.23817 0.01120 0.10604 8 3PY 0.15642 0.08960 0.11456 0.79660 -0.12108 9 3PZ -0.01580 -0.04092 0.09830 0.01443 -0.21284 10 4XX -0.49244 -0.10884 0.30095 -0.34957 0.28568 11 4YY -0.67106 -0.09426 0.30297 -0.32672 0.32367 12 4ZZ -0.50162 0.00691 0.29878 -0.23875 0.38841 13 4XY 0.02067 -0.04602 0.04983 0.01887 0.01974 14 4XZ -0.01910 0.04568 -0.09858 -0.03338 -0.00992 15 4YZ -0.00531 0.04320 0.04199 0.04874 0.04316 16 2 C 1S -0.14245 -0.21010 -0.07137 -0.26014 -0.23880 17 2S 1.03199 1.21109 0.43327 1.41235 1.11259 18 2PX 0.01047 0.00197 0.00393 0.00350 0.01540 19 2PY 0.05696 0.03935 0.02354 -0.21932 -0.00252 20 2PZ -0.01555 0.05630 0.04536 0.09680 0.10711 21 3S 0.20386 0.59627 0.14988 1.17010 1.11564 22 3PX -0.02335 -0.00578 -0.03214 -0.03294 -0.05146 23 3PY -0.10701 0.03766 0.03515 0.31687 0.10260 24 3PZ 0.14093 -0.10093 -0.01399 0.09083 -0.44678 25 4XX -0.57344 -0.78449 -0.27470 -0.98205 -0.88185 26 4YY -0.55354 -0.74397 -0.25925 -1.21294 -0.77567 27 4ZZ -0.55496 -0.82559 -0.31588 -0.99009 -0.89218 28 4XY -0.00544 0.00878 -0.02043 -0.01428 -0.00194 29 4XZ 0.00359 -0.01745 0.04930 0.00152 0.03895 30 4YZ 0.04696 0.01266 -0.02624 0.01673 0.00507 31 3 C 1S -0.14245 -0.21012 -0.07137 0.25852 -0.24051 32 2S 1.03199 1.21121 0.43328 -1.40477 1.12186 33 2PX 0.01047 0.00197 0.00393 -0.00339 0.01542 34 2PY -0.05696 -0.03934 -0.02355 -0.21930 0.00395 35 2PZ -0.01556 0.05630 0.04536 -0.09609 0.10775 36 3S 0.20388 0.59620 0.14980 -1.16256 1.12321 37 3PX -0.02334 -0.00580 -0.03214 0.03259 -0.05171 38 3PY 0.10700 -0.03764 -0.03513 0.31618 -0.10460 39 3PZ 0.14092 -0.10082 -0.01394 -0.09381 -0.44612 40 4XX -0.57344 -0.78457 -0.27470 0.97607 -0.88831 41 4YY -0.55353 -0.74408 -0.25925 1.20766 -0.78363 42 4ZZ -0.55496 -0.82567 -0.31588 0.98403 -0.89868 43 4XY 0.00544 -0.00878 0.02042 -0.01428 0.00203 44 4XZ 0.00358 -0.01744 0.04930 -0.00127 0.03897 45 4YZ -0.04696 -0.01266 0.02624 0.01671 -0.00518 46 4 C 1S -0.16249 -0.02842 0.07009 0.13569 0.08370 47 2S 0.83405 0.05999 -0.49351 -0.06145 -0.43381 48 2PX 0.02243 -0.03865 0.05381 -0.02974 -0.01745 49 2PY 0.01092 0.00135 -0.00847 -0.08783 -0.01549 50 2PZ 0.00524 0.03103 0.01364 -0.01998 0.02432 51 3S 0.57725 0.24892 -0.20005 -1.22267 -0.57224 52 3PX -0.01535 0.11335 -0.23818 -0.01051 0.10613 53 3PY -0.15637 -0.08980 -0.11468 0.79742 0.11566 54 3PZ -0.01581 -0.04092 0.09827 -0.01581 -0.21276 55 4XX -0.49245 -0.10887 0.30097 0.35147 0.28332 56 4YY -0.67105 -0.09429 0.30298 0.32888 0.32144 57 4ZZ -0.50161 0.00688 0.29878 0.24136 0.38675 58 4XY -0.02067 0.04602 -0.04983 0.01874 -0.01988 59 4XZ -0.01910 0.04568 -0.09858 0.03331 -0.01015 60 4YZ 0.00530 -0.04321 -0.04199 0.04846 -0.04347 61 5 C 1S -0.22003 0.17556 -0.17769 0.17094 0.06616 62 2S 1.29933 -0.81886 0.90127 -1.02690 -0.19072 63 2PX 0.01930 -0.03617 0.05325 -0.05720 -0.01493 64 2PY -0.01779 -0.00605 -0.00798 -0.05134 -0.01785 65 2PZ 0.00012 0.02386 0.00045 -0.00868 0.03525 66 3S 0.64714 -0.92125 0.94484 -0.49142 -0.36174 67 3PX 0.04744 0.15099 -0.15363 -0.06611 0.07371 68 3PY 0.05417 -0.02237 0.08867 -0.04129 -0.00081 69 3PZ -0.05120 -0.10808 -0.08050 0.38389 -0.17370 70 4XX -0.84626 0.64409 -0.67287 0.65863 0.20319 71 4YY -0.75033 0.57513 -0.58898 0.75547 0.19911 72 4ZZ -0.86896 0.64286 -0.69806 0.67166 0.19859 73 4XY -0.04094 -0.01353 0.01697 0.03234 0.02524 74 4XZ -0.02139 0.01429 0.04460 0.01551 0.05369 75 4YZ 0.01197 0.00775 -0.00844 -0.02446 -0.00396 76 6 C 1S -0.22003 0.17557 -0.17768 -0.17048 0.06736 77 2S 1.29939 -0.81898 0.90118 1.02554 -0.19791 78 2PX 0.01930 -0.03617 0.05324 0.05710 -0.01532 79 2PY 0.01779 0.00605 0.00798 -0.05122 0.01820 80 2PZ 0.00012 0.02387 0.00045 0.00891 0.03520 81 3S 0.64707 -0.92106 0.94494 0.48894 -0.36536 82 3PX 0.04748 0.15088 -0.15370 0.06660 0.07322 83 3PY -0.05419 0.02244 -0.08863 -0.04125 0.00107 84 3PZ -0.05120 -0.10807 -0.08052 -0.38506 -0.17113 85 4XX -0.84629 0.64415 -0.67283 -0.65721 0.20782 86 4YY -0.75036 0.57519 -0.58894 -0.75408 0.20441 87 4ZZ -0.86898 0.64292 -0.69802 -0.67027 0.20330 88 4XY 0.04094 0.01352 -0.01698 0.03217 -0.02546 89 4XZ -0.02138 0.01428 0.04460 -0.01515 0.05379 90 4YZ -0.01195 -0.00775 0.00845 -0.02445 0.00413 91 7 H 1S 0.10918 0.00829 -0.02299 0.06416 -0.02167 92 2S -0.11699 0.00986 0.11266 0.16375 0.08481 93 8 H 1S 0.06864 0.10200 0.03134 0.10559 0.11500 94 2S -0.19013 -0.12875 -0.03658 -0.21189 -0.05290 95 9 H 1S 0.06864 0.10200 0.03134 -0.10481 0.11568 96 2S -0.19013 -0.12879 -0.03659 0.21152 -0.05432 97 10 H 1S 0.10918 0.00829 -0.02299 -0.06431 -0.02122 98 2S -0.11700 0.00991 0.11269 -0.16320 0.08593 99 11 H 1S 0.07403 -0.03427 0.03186 -0.00497 -0.00777 100 2S -0.21011 0.12589 -0.25318 0.27847 -0.05706 101 12 H 1S 0.09400 -0.02833 0.03858 0.10319 -0.00246 102 2S -0.20987 0.15334 -0.10283 -0.12242 0.09425 103 13 H 1S 0.07404 -0.03429 0.03184 0.00492 -0.00781 104 2S -0.21011 0.12591 -0.25318 -0.27884 -0.05513 105 14 H 1S 0.09400 -0.02832 0.03858 -0.10321 -0.00176 106 2S -0.20986 0.15331 -0.10286 0.12307 0.09336 107 15 C 1S -0.11695 -0.09143 0.24878 0.05981 0.11330 108 2S 0.70358 0.64377 -1.14825 -0.40886 -0.51919 109 2PX 0.02717 0.01344 -0.02697 0.05087 0.01803 110 2PY -0.00428 -0.04016 -0.02643 -0.01648 -0.03042 111 2PZ -0.01204 0.00415 0.06723 0.00141 0.03873 112 3S 0.34905 0.17963 -0.92914 -0.33750 -0.80139 113 3PX -0.22062 0.14389 -0.13812 0.67839 0.23679 114 3PY 0.02524 0.08541 0.14802 -0.14619 -0.06895 115 3PZ 0.03677 -0.21444 -0.19791 0.00838 -0.22231 116 4XX -0.49322 -0.41896 0.93424 0.25716 0.45198 117 4YY -0.39826 -0.33232 0.80005 0.26071 0.39397 118 4ZZ -0.45513 -0.40979 0.93741 0.24732 0.40252 119 4XY 0.06509 0.00362 -0.03988 -0.06068 -0.04268 120 4XZ 0.01877 0.03422 -0.02103 -0.00741 -0.03046 121 4YZ 0.02483 0.00083 -0.01181 -0.03163 -0.02487 122 16 O 1S 0.08027 0.01013 0.04536 -0.16200 -0.18722 123 2S 0.08432 -0.13138 0.01503 -0.24325 -0.24964 124 2PX 0.04752 -0.00831 -0.03535 -0.07324 -0.04064 125 2PY -0.02590 -0.03319 -0.01646 0.07752 0.09318 126 2PZ -0.01028 0.01505 0.02288 -0.00499 -0.01435 127 3S -0.94967 0.11738 -0.52805 2.06623 2.71317 128 3PX -0.04467 0.08349 -0.09677 0.30793 0.20914 129 3PY 0.15764 -0.19985 -0.02025 -0.26756 -0.42227 130 3PZ -0.02048 0.04316 0.06196 -0.03887 0.08040 131 4XX 0.30368 0.10166 0.02529 -0.52974 -0.64147 132 4YY 0.22248 0.18112 0.30563 -0.53043 -0.67181 133 4ZZ 0.28429 0.03172 0.12793 -0.56428 -0.64354 134 4XY -0.06377 0.04832 0.12307 -0.01347 -0.05951 135 4XZ -0.02946 -0.08226 0.04356 -0.02183 0.07274 136 4YZ 0.04470 -0.10860 -0.09413 -0.01636 0.03561 137 17 C 1S 0.09830 -0.27682 -0.25289 0.00091 0.27189 138 2S -0.54845 1.74834 1.27005 -0.00464 -1.38734 139 2PX 0.06189 -0.06055 -0.07562 0.00023 0.06785 140 2PY 0.00000 0.00000 0.00000 -0.04345 0.00014 141 2PZ -0.02959 0.09601 0.06162 0.00000 0.00003 142 3S -0.02001 0.97452 1.48494 -0.00814 -2.46637 143 3PX -0.04074 -0.26662 0.20322 -0.00191 -0.58405 144 3PY 0.00001 -0.00002 0.00000 -0.18557 0.00061 145 3PZ -0.11635 0.07064 0.01466 0.00071 0.21331 146 4XX 0.38067 -1.10794 -0.89748 0.00349 1.04568 147 4YY 0.35713 -1.22389 -1.04918 0.00382 1.14619 148 4ZZ 0.38387 -1.13017 -0.96737 0.00327 0.97830 149 4XY 0.00000 0.00000 0.00000 -0.00197 0.00001 150 4XZ 0.01250 0.07690 0.00205 0.00000 0.00110 151 4YZ 0.00000 -0.00001 0.00000 -0.05125 0.00016 152 18 C 1S -0.11696 -0.09142 0.24878 -0.05904 0.11370 153 2S 0.70361 0.64363 -1.14835 0.40535 -0.52194 154 2PX 0.02717 0.01343 -0.02697 -0.05075 0.01836 155 2PY 0.00427 0.04016 0.02643 -0.01629 0.03053 156 2PZ -0.01204 0.00416 0.06724 -0.00114 0.03875 157 3S 0.34888 0.18008 -0.92892 0.33216 -0.80348 158 3PX -0.22054 0.14374 -0.13815 -0.67681 0.24128 159 3PY -0.02527 -0.08534 -0.14797 -0.14573 0.06994 160 3PZ 0.03669 -0.21425 -0.19780 -0.00984 -0.22229 161 4XX -0.49324 -0.41888 0.93429 -0.25411 0.45371 162 4YY -0.39827 -0.33226 0.80009 -0.25806 0.39573 163 4ZZ -0.45515 -0.40973 0.93745 -0.24461 0.40418 164 4XY -0.06509 -0.00362 0.03988 -0.06040 0.04309 165 4XZ 0.01878 0.03421 -0.02103 0.00720 -0.03052 166 4YZ -0.02483 -0.00082 0.01180 -0.03146 0.02508 167 19 H 1S 0.05053 0.02242 -0.11879 -0.00464 -0.02953 168 2S -0.08900 -0.18792 0.17168 0.09982 0.06065 169 20 H 1S -0.03805 0.13642 0.04781 0.00038 0.11746 170 2S 0.08398 -0.34699 -0.40415 0.00087 0.26413 171 21 H 1S -0.07775 0.05895 0.04636 -0.00011 -0.03269 172 2S 0.01908 -0.37186 -0.22665 0.00070 0.20836 173 22 H 1S 0.05053 0.02241 -0.11880 0.00444 -0.02958 174 2S -0.08902 -0.18787 0.17170 -0.09940 0.06129 175 23 O 1S 0.08025 0.01017 0.04538 0.16076 -0.18827 176 2S 0.08429 -0.13130 0.01506 0.24161 -0.25123 177 2PX 0.04751 -0.00830 -0.03534 0.07297 -0.04112 178 2PY 0.02589 0.03320 0.01646 0.07690 -0.09369 179 2PZ -0.01028 0.01505 0.02289 0.00490 -0.01438 180 3S -0.94940 0.11676 -0.52828 -2.04832 2.72666 181 3PX -0.04461 0.08334 -0.09683 -0.30654 0.21114 182 3PY -0.15760 0.19976 0.02021 -0.26480 0.42401 183 3PZ -0.02049 0.04318 0.06197 0.03940 0.08014 184 4XX 0.30362 0.10176 0.02534 0.52550 -0.64494 185 4YY 0.22242 0.18126 0.30568 0.52599 -0.67527 186 4ZZ 0.28423 0.03187 0.12798 0.56003 -0.64722 187 4XY 0.06378 -0.04834 -0.12309 -0.01307 0.05959 188 4XZ -0.02947 -0.08224 0.04358 0.02231 0.07261 189 4YZ -0.04470 0.10860 0.09413 -0.01660 -0.03550 186 187 188 189 V V V V Eigenvalues -- 4.56417 4.56631 4.71885 4.98219 1 1 C 1S -0.30980 0.05358 -0.20316 0.43379 2 2S 1.54206 -0.14932 0.62580 -0.62926 3 2PX 0.01250 0.01087 0.04831 0.06247 4 2PY -0.07541 0.03929 -0.12477 0.22858 5 2PZ 0.00180 -0.03624 0.07732 0.04554 6 3S 2.50123 -0.72447 1.92742 -7.08281 7 3PX -0.16236 0.18275 0.41865 0.42907 8 3PY 0.22450 -0.46006 0.87226 -2.58375 9 3PZ 0.02349 -0.04952 -0.06643 0.05043 10 4XX -1.22098 0.07414 -0.67171 1.23039 11 4YY -1.15433 0.18068 -0.66707 1.23461 12 4ZZ -1.20525 0.25851 -0.69285 1.28237 13 4XY -0.00796 -0.05091 -0.02030 0.02417 14 4XZ -0.02288 0.06488 0.09143 0.02703 15 4YZ 0.02781 0.05713 -0.05248 -0.03392 16 2 C 1S 0.00579 -0.21720 0.14522 0.02982 17 2S -0.12293 0.84911 -0.45469 0.09255 18 2PX -0.00448 0.00035 0.02388 0.02813 19 2PY -0.03479 -0.14221 0.06889 0.03095 20 2PZ -0.00830 0.09713 -0.07220 -0.10791 21 3S -0.56028 2.95972 -2.97783 1.73174 22 3PX 0.00296 0.12220 -0.05134 0.10065 23 3PY 0.19647 1.03031 -1.08250 -0.09283 24 3PZ 0.10654 -0.96388 1.10709 -1.02481 25 4XX 0.05845 -0.73123 0.45225 0.06075 26 4YY 0.03598 -0.93569 0.59699 0.08253 27 4ZZ 0.11336 -0.75381 0.50893 -0.00063 28 4XY -0.01969 0.02856 0.02724 0.02740 29 4XZ 0.00515 -0.02947 -0.05382 -0.02609 30 4YZ 0.09737 -0.04821 0.09274 -0.06758 31 3 C 1S 0.00657 0.21723 -0.14522 -0.02982 32 2S -0.12597 -0.84883 0.45471 -0.09255 33 2PX -0.00448 -0.00033 -0.02387 -0.02813 34 2PY 0.03428 -0.14234 0.06888 0.03094 35 2PZ -0.00864 -0.09713 0.07220 0.10791 36 3S -0.57080 -2.95793 2.97786 -1.73176 37 3PX 0.00252 -0.12224 0.05139 -0.10064 38 3PY -0.19282 1.03099 -1.08241 -0.09289 39 3PZ 0.10995 0.96367 -1.10714 1.02482 40 4XX 0.06106 0.73117 -0.45226 -0.06075 41 4YY 0.03934 0.93570 -0.59701 -0.08253 42 4ZZ 0.11604 0.75356 -0.50893 0.00062 43 4XY 0.01980 0.02848 0.02724 0.02740 44 4XZ 0.00525 0.02944 0.05382 0.02609 45 4YZ -0.09755 -0.04784 0.09274 -0.06758 46 4 C 1S -0.30999 -0.05248 0.20317 -0.43379 47 2S 1.54255 0.14386 -0.62585 0.62926 48 2PX 0.01246 -0.01091 -0.04831 -0.06248 49 2PY 0.07554 0.03901 -0.12477 0.22858 50 2PZ 0.00193 0.03624 -0.07733 -0.04552 51 3S 2.50376 0.71554 -1.92753 7.08284 52 3PX -0.16302 -0.18216 -0.41869 -0.42903 53 3PY -0.22613 -0.45928 0.87225 -2.58375 54 3PZ 0.02364 0.04947 0.06648 -0.05061 55 4XX -1.22120 -0.06980 0.67176 -1.23039 56 4YY -1.15494 -0.17659 0.66712 -1.23461 57 4ZZ -1.20615 -0.25424 0.69289 -1.28238 58 4XY 0.00777 -0.05093 -0.02030 0.02416 59 4XZ -0.02312 -0.06480 -0.09143 -0.02702 60 4YZ -0.02760 0.05724 -0.05248 -0.03391 61 5 C 1S 0.09492 -0.32753 -0.07343 0.09081 62 2S -0.49867 1.38541 0.27429 -0.14182 63 2PX -0.02125 0.08339 -0.00774 0.09681 64 2PY 0.00700 0.05550 -0.00341 0.00693 65 2PZ 0.02221 -0.05238 0.03031 -0.04372 66 3S -0.84876 2.81880 1.57893 -3.25647 67 3PX 0.12960 -0.14330 -0.46744 0.75511 68 3PY -0.07120 -0.49530 -0.11321 0.56565 69 3PZ -0.12921 0.27802 -0.18923 -0.42750 70 4XX 0.45501 -1.13223 -0.24758 0.29066 71 4YY 0.31394 -1.31722 -0.29666 0.27388 72 4ZZ 0.36715 -1.11572 -0.24679 0.21404 73 4XY -0.07187 0.03901 0.06743 -0.07256 74 4XZ -0.03304 -0.00835 0.06726 -0.01842 75 4YZ 0.03969 -0.02692 -0.00145 0.05802 76 6 C 1S 0.09610 0.32717 0.07342 -0.09081 77 2S -0.50369 -1.38359 -0.27426 0.14184 78 2PX -0.02155 -0.08331 0.00775 -0.09680 79 2PY -0.00680 0.05552 -0.00341 0.00692 80 2PZ 0.02240 0.05231 -0.03031 0.04372 81 3S -0.85892 -2.81565 -1.57885 3.25652 82 3PX 0.13010 0.14280 0.46743 -0.75512 83 3PY 0.06945 -0.49553 -0.11323 0.56560 84 3PZ -0.13021 -0.27756 0.18923 0.42757 85 4XX 0.45909 1.13055 0.24754 -0.29067 86 4YY 0.31872 1.31606 0.29664 -0.27391 87 4ZZ 0.37118 1.11435 0.24676 -0.21405 88 4XY 0.07201 0.03875 0.06743 -0.07256 89 4XZ -0.03301 0.00846 -0.06725 0.01841 90 4YZ -0.03979 -0.02676 -0.00144 0.05802 91 7 H 1S 0.01315 -0.04554 0.08090 -0.03419 92 2S -0.30312 -0.07096 0.06061 -0.17590 93 8 H 1S 0.06651 0.10969 -0.07683 -0.02787 94 2S 0.06172 0.16600 -0.26009 0.12433 95 9 H 1S 0.06611 -0.10995 0.07682 0.02787 96 2S 0.06113 -0.16623 0.26007 -0.12433 97 10 H 1S 0.01330 0.04550 -0.08090 0.03419 98 2S -0.30287 0.07204 -0.06059 0.17590 99 11 H 1S 0.00211 0.00026 -0.07927 0.12432 100 2S 0.07125 -0.23165 -0.25099 0.03958 101 12 H 1S -0.00466 0.04502 0.02366 -0.10856 102 2S 0.16014 0.34347 -0.04471 -0.15275 103 13 H 1S 0.00211 -0.00027 0.07927 -0.12432 104 2S 0.07210 0.23141 0.25098 -0.03959 105 14 H 1S -0.00483 -0.04500 -0.02366 0.10857 106 2S 0.15890 -0.34406 0.04470 0.15274 107 15 C 1S 0.19101 0.04435 0.33658 0.26046 108 2S -0.84836 -0.15882 -1.03807 -0.31826 109 2PX -0.01130 0.01483 0.06312 -0.03012 110 2PY -0.02606 -0.00166 -0.02438 0.01612 111 2PZ 0.07661 -0.04183 0.12913 0.04059 112 3S -1.50248 -0.87533 -3.65606 -6.61929 113 3PX -0.04486 -0.29008 0.39628 -0.19972 114 3PY -0.04831 0.12358 0.84030 1.15079 115 3PZ -0.37743 0.26280 -0.83466 -1.90377 116 4XX 0.78076 0.11859 1.10723 0.67521 117 4YY 0.61559 0.17496 1.19260 0.76285 118 4ZZ 0.74801 0.16824 1.08004 0.73120 119 4XY 0.04501 0.02985 -0.03830 0.05128 120 4XZ 0.05770 0.01715 -0.04564 0.07255 121 4YZ 0.03906 -0.00150 0.01719 0.08924 122 16 O 1S -0.02971 -0.02056 -0.11266 -0.09143 123 2S -0.02985 -0.02624 -0.21208 -0.25481 124 2PX -0.01618 -0.00836 -0.05260 -0.01500 125 2PY 0.02107 0.02399 0.04944 0.02686 126 2PZ 0.01653 -0.01528 0.00474 -0.00584 127 3S 0.49499 0.18240 1.98808 2.09734 128 3PX 0.06260 0.00050 0.32298 0.60766 129 3PY -0.05708 -0.08300 -0.26099 -0.29247 130 3PZ -0.05273 0.02515 0.03165 -0.02175 131 4XX -0.16984 -0.08244 -0.42511 -0.25426 132 4YY -0.05052 -0.06506 -0.36676 -0.27750 133 4ZZ -0.12549 -0.06421 -0.37408 -0.30831 134 4XY 0.02490 -0.00405 0.04607 -0.02126 135 4XZ 0.02622 -0.01391 0.08544 0.01849 136 4YZ -0.02746 -0.01358 -0.03670 -0.03516 137 17 C 1S -0.01795 0.00001 0.00000 0.00000 138 2S -0.13163 0.00032 0.00000 -0.00001 139 2PX -0.03965 0.00007 0.00000 0.00000 140 2PY -0.00006 -0.03560 -0.05067 -0.07062 141 2PZ 0.00102 -0.00001 0.00000 0.00000 142 3S 0.23026 -0.00012 -0.00003 0.00002 143 3PX 0.28190 -0.00041 0.00000 0.00003 144 3PY -0.00005 -0.02856 -0.20850 -0.01662 145 3PZ 0.07372 -0.00016 0.00001 0.00000 146 4XX 0.02419 -0.00012 0.00000 0.00001 147 4YY -0.02136 -0.00004 0.00000 0.00000 148 4ZZ -0.03111 -0.00001 0.00000 0.00000 149 4XY -0.00001 -0.00888 -0.01992 -0.01025 150 4XZ -0.03159 0.00005 0.00000 0.00000 151 4YZ -0.00001 -0.00470 -0.02010 -0.02598 152 18 C 1S 0.19084 -0.04507 -0.33658 -0.26046 153 2S -0.84774 0.16197 1.03809 0.31824 154 2PX -0.01134 -0.01480 -0.06313 0.03012 155 2PY 0.02605 -0.00177 -0.02438 0.01612 156 2PZ 0.07676 0.04154 -0.12913 -0.04058 157 3S -1.49925 0.88100 3.65609 6.61921 158 3PX -0.04386 0.29018 -0.39626 0.19976 159 3PY 0.04878 0.12341 0.84027 1.15073 160 3PZ -0.37833 -0.26135 0.83470 1.90379 161 4XX 0.78030 -0.12151 -1.10724 -0.67519 162 4YY 0.61492 -0.17727 -1.19262 -0.76283 163 4ZZ 0.74735 -0.17103 -1.08006 -0.73116 164 4XY -0.04490 0.03001 -0.03830 0.05129 165 4XZ 0.05763 -0.01736 0.04564 -0.07255 166 4YZ -0.03907 -0.00137 0.01719 0.08923 167 19 H 1S -0.04307 0.06608 -0.02439 0.07693 168 2S 0.11936 0.20730 0.08886 -0.08998 169 20 H 1S -0.03881 0.00005 0.00000 0.00000 170 2S -0.07888 0.00012 -0.00001 0.00000 171 21 H 1S 0.01817 -0.00003 0.00000 0.00000 172 2S 0.10163 -0.00019 0.00001 0.00001 173 22 H 1S -0.04330 -0.06591 0.02439 -0.07693 174 2S 0.11862 -0.20775 -0.08886 0.08999 175 23 O 1S -0.02964 0.02071 0.11266 0.09143 176 2S -0.02976 0.02644 0.21207 0.25481 177 2PX -0.01614 0.00844 0.05259 0.01500 178 2PY -0.02098 0.02409 0.04943 0.02686 179 2PZ 0.01659 0.01523 -0.00474 0.00584 180 3S 0.49431 -0.18495 -1.98802 -2.09735 181 3PX 0.06259 -0.00079 -0.32298 -0.60765 182 3PY 0.05679 -0.08335 -0.26098 -0.29248 183 3PZ -0.05282 -0.02501 -0.03162 0.02176 184 4XX -0.16954 0.08322 0.42509 0.25426 185 4YY -0.05029 0.06540 0.36674 0.27750 186 4ZZ -0.12526 0.06483 0.37407 0.30831 187 4XY -0.02491 -0.00397 0.04607 -0.02126 188 4XZ 0.02627 0.01380 -0.08544 -0.01849 189 4YZ 0.02741 -0.01368 -0.03670 -0.03516 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05287 2 2S -0.05127 0.30939 3 2PX 0.00236 0.00062 0.38701 4 2PY 0.00449 -0.00128 0.00047 0.40666 5 2PZ -0.00005 0.00056 -0.00033 0.00105 0.38861 6 3S -0.21889 0.29921 -0.05763 0.00231 -0.00534 7 3PX -0.00109 0.00719 0.16113 -0.00394 0.00074 8 3PY -0.01831 0.00233 -0.02522 0.16214 0.00012 9 3PZ 0.00427 -0.00732 0.01662 0.00049 0.16701 10 4XX -0.01354 -0.00754 0.00291 0.00803 -0.01099 11 4YY -0.01745 0.00096 0.00006 -0.02250 0.00136 12 4ZZ -0.01390 -0.00638 -0.00272 0.01039 0.00980 13 4XY 0.00006 0.00023 0.01091 -0.00070 0.00014 14 4XZ -0.00012 0.00019 -0.01210 0.00014 -0.00398 15 4YZ 0.00015 -0.00042 -0.00019 0.00201 0.01278 16 2 C 1S 0.01208 -0.01992 0.00576 -0.02852 -0.06255 17 2S -0.02370 0.03815 -0.01456 0.05677 0.13190 18 2PX -0.00451 0.01171 0.04913 0.00984 0.02661 19 2PY 0.02674 -0.05819 0.01393 -0.05447 -0.13569 20 2PZ 0.05772 -0.11696 0.02915 -0.11539 -0.25902 21 3S 0.01934 0.00140 0.00570 0.08926 0.09902 22 3PX -0.00073 0.00451 0.01014 0.00488 0.00584 23 3PY 0.00687 -0.01158 0.01401 0.00186 -0.08194 24 3PZ -0.00049 -0.02392 0.00054 -0.04065 -0.08944 25 4XX 0.00128 -0.00268 0.00206 -0.00210 -0.00496 26 4YY 0.00111 -0.00273 0.00008 -0.01097 -0.00395 27 4ZZ -0.00452 0.00878 -0.00181 0.00900 0.00163 28 4XY 0.00045 -0.00078 -0.00479 0.00008 -0.00118 29 4XZ 0.00056 -0.00124 -0.00974 -0.00128 -0.00136 30 4YZ -0.00440 0.00817 -0.00138 -0.00328 0.01054 31 3 C 1S -0.00338 0.00814 -0.00095 0.01194 0.01092 32 2S 0.00733 -0.01887 0.00352 -0.02723 -0.03217 33 2PX 0.00100 -0.00183 -0.03761 -0.00210 -0.00206 34 2PY -0.01069 0.03047 -0.00398 0.03501 0.03562 35 2PZ -0.00463 0.01427 -0.00390 0.00669 0.01972 36 3S -0.00440 -0.01616 -0.01644 -0.08314 0.00482 37 3PX 0.00022 -0.00152 -0.03618 -0.00208 0.00152 38 3PY -0.00242 0.01363 0.00299 0.04390 -0.01167 39 3PZ 0.00488 0.00472 0.00485 0.00287 -0.01657 40 4XX -0.00011 0.00018 0.00018 -0.00012 -0.00085 41 4YY -0.00073 0.00140 -0.00026 0.00300 0.00320 42 4ZZ -0.00012 -0.00003 -0.00037 0.00021 0.00058 43 4XY 0.00014 -0.00043 -0.00203 -0.00048 -0.00108 44 4XZ 0.00000 0.00019 0.00028 0.00006 -0.00014 45 4YZ -0.00192 0.00412 -0.00123 0.00582 0.01081 46 4 C 1S -0.00516 0.00612 0.00090 0.00888 0.00129 47 2S 0.00612 -0.02332 -0.00472 -0.02868 0.00006 48 2PX 0.00090 -0.00472 -0.04540 -0.00145 0.00354 49 2PY -0.00888 0.02868 0.00145 0.02686 0.00216 50 2PZ 0.00129 0.00006 0.00354 -0.00215 -0.05101 51 3S 0.02911 -0.01941 0.01193 -0.01573 -0.02170 52 3PX -0.00004 -0.00228 -0.03701 0.00212 -0.00240 53 3PY -0.01129 0.00226 -0.01018 -0.01974 0.01905 54 3PZ 0.00195 -0.00269 0.00735 -0.00664 -0.02552 55 4XX -0.00032 -0.00054 0.00054 -0.00150 0.00142 56 4YY -0.00111 0.00087 -0.00014 0.00169 0.00011 57 4ZZ -0.00041 -0.00057 -0.00043 -0.00160 -0.00090 58 4XY 0.00005 0.00004 0.00167 0.00007 0.00010 59 4XZ -0.00002 0.00011 -0.00083 -0.00001 0.00026 60 4YZ -0.00021 0.00029 -0.00007 0.00014 0.00233 61 5 C 1S -0.00206 0.00509 0.00403 0.00977 -0.00337 62 2S 0.00472 -0.00992 -0.01306 -0.01816 0.00944 63 2PX -0.00403 0.01724 0.01368 0.00979 -0.01179 64 2PY -0.00831 0.02515 0.03333 0.03520 -0.01341 65 2PZ 0.00149 -0.00747 -0.00588 -0.00380 0.00398 66 3S -0.00171 -0.01941 -0.00496 -0.08035 0.01899 67 3PX -0.00029 0.01112 0.01167 0.00964 -0.01429 68 3PY -0.00432 0.01767 0.03120 0.04834 -0.00873 69 3PZ 0.00018 -0.00438 -0.00679 -0.00320 -0.00429 70 4XX -0.00002 -0.00044 -0.00030 -0.00040 0.00092 71 4YY -0.00049 0.00063 0.00143 0.00138 -0.00070 72 4ZZ -0.00022 0.00075 0.00003 0.00035 -0.00072 73 4XY -0.00118 0.00265 0.00703 0.00367 -0.00346 74 4XZ -0.00027 0.00095 0.00111 0.00069 -0.00008 75 4YZ 0.00058 -0.00129 -0.00314 -0.00185 0.00176 76 6 C 1S 0.00984 -0.01682 -0.05277 -0.02172 0.02515 77 2S -0.01894 0.02730 0.10315 0.03964 -0.05201 78 2PX 0.05107 -0.10816 -0.23080 -0.08778 0.11298 79 2PY 0.01800 -0.03975 -0.09792 -0.02490 0.04670 80 2PZ -0.02383 0.04990 0.11342 0.04218 -0.04651 81 3S 0.01963 -0.00206 0.14697 0.07540 -0.05528 82 3PX 0.00547 -0.02908 -0.13056 -0.03976 0.05470 83 3PY 0.00353 -0.00581 -0.05133 0.00453 0.02484 84 3PZ -0.00149 0.01060 0.06337 0.01739 -0.01606 85 4XX -0.00376 0.00695 -0.00073 0.00584 -0.00835 86 4YY 0.00089 -0.00249 -0.00351 -0.00943 0.00172 87 4ZZ 0.00070 -0.00192 -0.00184 0.00029 0.00934 88 4XY -0.00316 0.00585 0.00675 -0.00430 -0.00408 89 4XZ 0.00317 -0.00646 -0.00812 -0.00373 -0.00420 90 4YZ 0.00147 -0.00266 -0.00414 0.00225 0.00045 91 7 H 1S -0.05568 0.10500 -0.00401 -0.26762 0.00967 92 2S -0.01408 0.02593 -0.00381 -0.23745 0.01209 93 8 H 1S 0.01132 -0.02504 0.00378 -0.00026 -0.05142 94 2S 0.01514 -0.02640 0.01028 0.00263 -0.09651 95 9 H 1S -0.00730 0.01751 -0.00353 0.01893 0.03768 96 2S -0.01092 0.02190 -0.00867 0.03350 0.07412 97 10 H 1S -0.00257 0.00865 0.00028 0.00774 -0.00082 98 2S -0.00316 0.01438 0.00449 0.02098 -0.00479 99 11 H 1S -0.00238 0.00988 0.01360 0.00796 -0.01069 100 2S -0.00333 0.01117 0.01478 0.01723 -0.02349 101 12 H 1S 0.00732 -0.01996 -0.03461 -0.00026 -0.00294 102 2S 0.00922 -0.02133 -0.07111 -0.00029 -0.01328 103 13 H 1S 0.00730 -0.01899 -0.02085 -0.00088 0.02956 104 2S 0.01043 -0.02218 -0.03499 -0.00218 0.06839 105 14 H 1S -0.00292 0.01046 0.01779 0.00839 -0.00530 106 2S -0.00462 0.01259 0.02223 0.01769 -0.00383 107 15 C 1S -0.00257 0.00655 -0.00631 0.01007 -0.00531 108 2S 0.00651 -0.01233 0.02010 -0.02028 0.01765 109 2PX 0.00195 -0.00968 0.00146 -0.00681 0.00973 110 2PY -0.01071 0.02880 -0.03243 0.03759 -0.02383 111 2PZ 0.00326 -0.00853 0.01323 -0.00555 0.01014 112 3S -0.00127 -0.02746 0.00892 -0.07568 0.01166 113 3PX -0.00071 -0.00361 -0.00675 -0.00369 0.01480 114 3PY -0.00497 0.01937 -0.01840 0.04425 -0.01093 115 3PZ -0.00146 -0.00674 -0.00628 -0.00137 -0.00972 116 4XX -0.00035 0.00011 -0.00128 0.00027 0.00022 117 4YY -0.00039 0.00043 -0.00090 0.00093 -0.00087 118 4ZZ -0.00009 0.00044 0.00064 0.00008 -0.00045 119 4XY 0.00084 -0.00169 0.00446 -0.00335 0.00394 120 4XZ 0.00019 -0.00095 0.00070 -0.00077 0.00057 121 4YZ 0.00102 -0.00187 0.00491 -0.00273 0.00361 122 16 O 1S -0.00019 -0.00064 0.00088 -0.00069 -0.00075 123 2S -0.00042 0.00210 -0.00663 0.00326 -0.00177 124 2PX -0.00174 0.00991 -0.01396 0.00870 -0.00728 125 2PY 0.00137 -0.00523 0.00600 -0.00925 0.00688 126 2PZ 0.00274 -0.00225 0.00299 -0.00720 0.00732 127 3S 0.00409 -0.00194 0.00590 0.00196 0.01873 128 3PX -0.00128 0.00885 -0.01079 0.00874 -0.00241 129 3PY 0.00041 -0.00396 0.00083 -0.00947 0.00321 130 3PZ 0.00222 -0.00091 0.00304 -0.00616 0.00556 131 4XX 0.00008 0.00005 -0.00031 0.00053 -0.00023 132 4YY -0.00025 0.00030 -0.00125 0.00036 -0.00117 133 4ZZ -0.00046 0.00048 -0.00230 0.00092 -0.00165 134 4XY -0.00032 0.00033 -0.00086 0.00077 -0.00070 135 4XZ 0.00008 -0.00012 0.00044 -0.00030 0.00035 136 4YZ 0.00006 -0.00035 0.00075 -0.00052 0.00039 137 17 C 1S 0.00076 -0.00184 0.00367 -0.00039 0.00247 138 2S -0.00158 0.00611 -0.00966 0.00230 -0.00643 139 2PX -0.00233 0.00705 -0.00943 0.00153 -0.00816 140 2PY 0.00063 -0.00324 0.00952 0.00501 0.00071 141 2PZ 0.00198 -0.00566 0.01052 -0.00246 0.00452 142 3S -0.00409 0.00732 -0.02307 0.00522 -0.00675 143 3PX -0.00059 0.00011 0.00040 -0.00040 -0.00294 144 3PY -0.00051 0.00102 0.00721 0.00096 -0.00253 145 3PZ 0.00372 -0.00725 0.01704 -0.00445 0.00986 146 4XX 0.00076 -0.00107 0.00266 -0.00040 0.00142 147 4YY 0.00030 -0.00037 0.00001 -0.00022 0.00051 148 4ZZ -0.00083 0.00125 -0.00251 0.00082 -0.00135 149 4XY -0.00056 0.00095 -0.00272 0.00082 -0.00093 150 4XZ 0.00004 -0.00007 -0.00027 0.00039 0.00027 151 4YZ -0.00070 0.00125 -0.00253 0.00029 -0.00137 152 18 C 1S 0.01029 -0.02048 0.05013 -0.02211 0.03526 153 2S -0.02093 0.03191 -0.10707 0.04298 -0.07887 154 2PX -0.04312 0.08542 -0.15910 0.08363 -0.14376 155 2PY 0.02039 -0.04398 0.09618 -0.02695 0.06836 156 2PZ -0.03919 0.07707 -0.15689 0.06166 -0.10557 157 3S 0.01710 0.01495 -0.09754 0.06580 -0.06285 158 3PX 0.00078 0.00924 -0.04112 0.03294 -0.06564 159 3PY 0.00518 -0.00703 0.04375 0.00615 0.03822 160 3PZ -0.00271 0.02339 -0.05739 0.02472 -0.02987 161 4XX -0.00297 0.00543 0.00577 0.00423 -0.00844 162 4YY 0.00115 -0.00334 0.00376 -0.01004 0.00303 163 4ZZ -0.00016 -0.00031 -0.00134 0.00153 0.01026 164 4XY 0.00289 -0.00526 0.00529 0.00421 0.00531 165 4XZ -0.00496 0.00908 -0.01054 0.00574 -0.00345 166 4YZ 0.00204 -0.00354 0.00388 0.00386 0.00188 167 19 H 1S -0.00381 0.01036 -0.01632 0.00966 -0.01596 168 2S -0.00531 0.01209 -0.02626 0.01970 -0.03159 169 20 H 1S -0.00230 0.00335 -0.00617 0.00199 -0.00542 170 2S -0.00519 0.00678 -0.01224 0.00421 -0.01377 171 21 H 1S 0.00268 -0.00436 0.00954 -0.00150 0.00537 172 2S 0.00554 -0.01014 0.02486 -0.00501 0.01051 173 22 H 1S 0.01124 -0.02261 0.02462 -0.00196 0.03820 174 2S 0.01507 -0.02572 0.04625 -0.00046 0.07928 175 23 O 1S -0.00205 0.00609 -0.01173 -0.00113 0.00027 176 2S 0.00418 -0.01153 0.02546 0.00279 0.00093 177 2PX 0.01852 -0.03228 0.07331 -0.01226 0.02171 178 2PY -0.00528 0.01377 -0.01372 -0.00550 -0.01178 179 2PZ 0.01849 -0.02488 0.05042 -0.01836 0.02682 180 3S 0.00726 -0.02418 0.06514 0.00590 -0.01250 181 3PX 0.01385 -0.02671 0.06280 -0.00827 0.01236 182 3PY -0.00438 0.01002 -0.00862 -0.00407 -0.01401 183 3PZ 0.01661 -0.02439 0.04827 -0.01983 0.03016 184 4XX -0.00084 0.00128 -0.00580 0.00153 -0.00224 185 4YY -0.00073 0.00153 -0.00064 -0.00136 -0.00006 186 4ZZ 0.00015 0.00004 0.00115 -0.00033 0.00300 187 4XY 0.00071 -0.00164 0.00371 -0.00065 0.00109 188 4XZ -0.00009 0.00070 -0.00167 0.00016 -0.00034 189 4YZ 0.00043 -0.00048 0.00079 0.00042 -0.00003 6 7 8 9 10 6 3S 0.38381 7 3PX -0.01858 0.07437 8 3PY 0.03825 -0.01390 0.08485 9 3PZ -0.02481 0.00567 -0.00544 0.08204 10 4XX -0.00823 0.00105 0.00222 -0.00372 0.00138 11 4YY 0.00386 0.00030 -0.00797 0.00043 -0.00062 12 4ZZ -0.00633 -0.00127 0.00352 0.00368 -0.00001 13 4XY -0.00151 0.00384 -0.00122 0.00044 0.00003 14 4XZ 0.00126 -0.00441 0.00037 -0.00213 0.00001 15 4YZ -0.00066 0.00004 0.00079 0.00449 -0.00029 16 2 C 1S -0.00773 0.00094 -0.01241 -0.01427 0.00257 17 2S 0.02286 -0.00366 0.02635 0.03621 -0.00584 18 2PX -0.00460 0.02221 -0.00598 0.01055 -0.00278 19 2PY -0.04247 0.00696 -0.01441 -0.06973 0.00253 20 2PZ -0.13381 0.01049 -0.05341 -0.10628 0.00801 21 3S -0.04954 0.00440 0.01568 0.02873 -0.00210 22 3PX 0.00075 0.00665 -0.00229 -0.00048 -0.00188 23 3PY -0.01172 0.00651 -0.00291 -0.03610 0.00287 24 3PZ -0.01203 -0.00058 -0.00904 -0.03819 0.00210 25 4XX -0.00199 0.00074 -0.00104 -0.00102 0.00033 26 4YY -0.00205 0.00017 -0.00402 -0.00214 -0.00016 27 4ZZ 0.00896 -0.00062 0.00368 0.00076 -0.00003 28 4XY -0.00056 -0.00224 0.00006 -0.00081 -0.00008 29 4XZ -0.00002 -0.00395 -0.00002 -0.00086 0.00000 30 4YZ 0.00980 -0.00042 -0.00114 0.00515 -0.00048 31 3 C 1S 0.00758 -0.00141 0.00460 0.00865 0.00021 32 2S -0.01499 0.00199 -0.01014 -0.01971 -0.00032 33 2PX -0.00427 -0.01965 -0.00314 -0.00567 -0.00247 34 2PY 0.03109 -0.00444 0.00328 0.03750 0.00156 35 2PZ 0.03065 -0.00239 0.00006 0.02568 0.00048 36 3S -0.00189 -0.00667 -0.02960 -0.00294 -0.00161 37 3PX -0.00305 -0.01674 -0.00240 -0.00275 -0.00180 38 3PY 0.00900 0.00081 0.00925 0.00100 0.00192 39 3PZ 0.00834 0.00236 0.00119 -0.00157 0.00012 40 4XX 0.00005 -0.00003 -0.00010 -0.00007 0.00009 41 4YY 0.00086 -0.00013 0.00076 0.00092 -0.00010 42 4ZZ 0.00061 -0.00013 0.00063 0.00099 0.00006 43 4XY 0.00039 -0.00102 0.00035 -0.00048 0.00011 44 4XZ -0.00044 0.00079 -0.00032 -0.00021 -0.00002 45 4YZ 0.00604 -0.00047 0.00300 0.00531 -0.00026 46 4 C 1S 0.02911 -0.00004 0.01129 0.00195 -0.00032 47 2S -0.01941 -0.00228 -0.00226 -0.00269 -0.00054 48 2PX 0.01193 -0.03701 0.01018 0.00735 0.00054 49 2PY 0.01573 -0.00212 -0.01974 0.00664 0.00150 50 2PZ -0.02170 -0.00240 -0.01905 -0.02552 0.00142 51 3S -0.01565 0.00768 0.00882 -0.01781 -0.00102 52 3PX 0.00768 -0.02378 0.00767 0.00001 0.00049 53 3PY -0.00882 -0.00767 -0.02435 0.01310 0.00062 54 3PZ -0.01781 0.00001 -0.01310 -0.00766 0.00033 55 4XX -0.00102 0.00049 -0.00062 0.00033 0.00004 56 4YY 0.00014 -0.00034 -0.00030 0.00039 -0.00004 57 4ZZ -0.00079 -0.00013 -0.00119 -0.00027 0.00008 58 4XY -0.00067 0.00182 0.00002 0.00008 0.00001 59 4XZ 0.00013 -0.00021 -0.00013 -0.00052 -0.00013 60 4YZ 0.00105 -0.00003 0.00056 0.00218 -0.00008 61 5 C 1S 0.00174 0.00369 0.00440 -0.00236 0.00029 62 2S -0.00413 -0.00921 -0.00844 0.00522 -0.00083 63 2PX -0.00596 0.01803 -0.02319 -0.01882 0.00051 64 2PY 0.01513 0.03091 0.00975 -0.01366 0.00279 65 2PZ 0.00279 -0.01773 0.01176 -0.00822 -0.00038 66 3S -0.01426 -0.00456 -0.03342 0.01375 -0.00167 67 3PX -0.00014 0.01121 -0.00732 -0.01475 0.00000 68 3PY 0.00931 0.01957 0.01554 -0.00518 0.00229 69 3PZ 0.00042 -0.01050 0.00313 -0.00708 0.00004 70 4XX 0.00010 0.00016 0.00079 -0.00021 -0.00005 71 4YY 0.00024 -0.00044 0.00031 0.00039 0.00018 72 4ZZ -0.00055 0.00107 -0.00112 -0.00050 0.00006 73 4XY 0.00132 0.00331 0.00053 -0.00184 -0.00002 74 4XZ 0.00051 0.00082 -0.00049 -0.00048 0.00001 75 4YZ -0.00105 -0.00214 -0.00053 0.00028 -0.00025 76 6 C 1S 0.00319 -0.00986 -0.00789 0.00315 -0.00425 77 2S 0.00526 0.02656 0.01481 -0.01099 0.00743 78 2PX -0.08129 -0.09541 -0.01770 0.04385 0.00192 79 2PY -0.01411 -0.05207 -0.00744 0.02312 -0.00619 80 2PZ 0.04393 0.05575 0.01456 -0.00998 0.00752 81 3S -0.05117 0.03883 0.01478 -0.00220 0.00960 82 3PX -0.00172 -0.05197 -0.00080 0.01732 0.00013 83 3PY 0.00670 -0.02568 0.00100 0.01048 -0.00331 84 3PZ -0.00549 0.02990 -0.00028 0.00041 0.00392 85 4XX 0.00715 0.00043 0.00257 -0.00363 0.00046 86 4YY -0.00147 -0.00150 -0.00379 0.00075 -0.00041 87 4ZZ -0.00318 -0.00078 -0.00021 0.00354 -0.00024 88 4XY 0.00439 0.00333 -0.00308 -0.00217 -0.00029 89 4XZ -0.00524 -0.00339 -0.00068 -0.00167 0.00048 90 4YZ -0.00204 -0.00254 0.00142 -0.00056 -0.00014 91 7 H 1S 0.10887 0.00312 -0.10168 0.00126 -0.00861 92 2S 0.03446 -0.00064 -0.08457 0.00574 -0.00702 93 8 H 1S -0.04547 0.00111 -0.00451 -0.02476 0.00184 94 2S -0.04330 0.00386 -0.00475 -0.04080 0.00378 95 9 H 1S 0.03030 -0.00226 0.00553 0.03026 0.00002 96 2S 0.03586 -0.00439 0.01518 0.04402 -0.00093 97 10 H 1S 0.00173 -0.00214 -0.01182 0.00270 0.00034 98 2S 0.01251 0.00031 -0.00302 0.00199 -0.00018 99 11 H 1S 0.00043 0.01842 -0.00866 -0.00075 0.00118 100 2S -0.00022 0.01733 -0.00507 -0.00778 0.00196 101 12 H 1S -0.01855 -0.01455 0.00889 0.00359 0.00802 102 2S -0.00834 -0.02617 0.01134 -0.00456 0.00562 103 13 H 1S -0.02927 -0.01787 0.00087 0.00919 -0.00097 104 2S -0.03365 -0.01936 -0.00265 0.02359 -0.00340 105 14 H 1S 0.00143 0.01128 -0.00677 -0.01395 0.00007 106 2S 0.00511 0.01365 -0.00004 -0.01216 -0.00029 107 15 C 1S 0.00387 -0.00331 0.00257 -0.00487 0.00035 108 2S -0.01551 0.01226 -0.00872 0.01183 -0.00120 109 2PX 0.00542 0.00863 0.01244 0.00820 -0.00191 110 2PY 0.04238 -0.02296 0.00768 -0.03651 0.00229 111 2PZ -0.02485 0.02777 0.00753 0.00367 -0.00125 112 3S -0.02548 -0.00126 -0.02379 0.01170 -0.00172 113 3PX -0.00069 -0.00225 0.00128 0.01069 -0.00106 114 3PY 0.02407 -0.00637 0.01102 -0.01624 0.00138 115 3PZ -0.01534 0.00642 0.00099 -0.00509 0.00057 116 4XX 0.00067 -0.00084 0.00149 -0.00098 -0.00005 117 4YY -0.00032 0.00054 -0.00005 0.00101 0.00007 118 4ZZ -0.00012 -0.00080 -0.00136 -0.00065 0.00012 119 4XY -0.00174 0.00213 -0.00172 0.00156 0.00000 120 4XZ 0.00107 0.00073 0.00144 -0.00004 -0.00010 121 4YZ -0.00433 0.00286 -0.00182 0.00211 -0.00021 122 16 O 1S 0.00861 -0.00048 0.00208 -0.00194 0.00030 123 2S -0.01814 -0.00121 -0.00374 0.00114 -0.00063 124 2PX -0.00697 -0.00581 -0.01222 -0.00799 0.00111 125 2PY 0.00038 0.01467 -0.00576 0.01435 -0.00021 126 2PZ -0.01830 0.00046 -0.01866 0.01759 -0.00023 127 3S -0.03358 0.00349 -0.00502 0.02179 -0.00186 128 3PX 0.00350 -0.00539 -0.00519 -0.00367 0.00049 129 3PY 0.00338 0.00966 -0.00420 0.00812 -0.00023 130 3PZ -0.01522 -0.00073 -0.01599 0.01315 -0.00010 131 4XX -0.00131 0.00000 -0.00041 -0.00010 0.00009 132 4YY 0.00048 -0.00081 0.00009 -0.00166 0.00004 133 4ZZ 0.00254 -0.00139 0.00110 -0.00123 0.00006 134 4XY 0.00098 -0.00050 0.00060 -0.00035 0.00002 135 4XZ -0.00046 0.00061 -0.00027 0.00030 -0.00003 136 4YZ 0.00061 0.00040 0.00043 -0.00010 -0.00002 137 17 C 1S -0.00282 -0.00001 0.00109 0.00214 0.00010 138 2S 0.00107 0.00021 -0.00578 -0.00781 -0.00013 139 2PX 0.01487 0.00157 -0.00342 -0.01813 -0.00123 140 2PY 0.00953 -0.00392 0.01592 0.00213 0.00116 141 2PZ 0.00624 0.00674 0.01359 0.00431 -0.00004 142 3S 0.00579 -0.00551 -0.00363 -0.00974 -0.00064 143 3PX -0.00541 0.00135 -0.00644 -0.00491 -0.00004 144 3PY 0.01704 0.00281 0.00646 -0.00283 0.00069 145 3PZ -0.02450 0.00724 -0.00660 0.01094 0.00047 146 4XX -0.00678 0.00138 -0.00297 0.00202 0.00046 147 4YY -0.00292 -0.00099 -0.00099 0.00154 -0.00023 148 4ZZ 0.00989 -0.00031 0.00444 -0.00322 -0.00019 149 4XY 0.00426 -0.00182 0.00232 -0.00094 -0.00019 150 4XZ -0.00116 -0.00053 0.00030 0.00114 -0.00001 151 4YZ 0.00658 -0.00037 0.00121 -0.00188 -0.00017 152 18 C 1S 0.00816 0.00428 -0.00228 0.00981 -0.00255 153 2S 0.00627 -0.02489 0.01087 -0.02487 0.00453 154 2PX 0.09466 -0.07345 0.04276 -0.06243 -0.00217 155 2PY -0.03793 0.04638 -0.00531 0.05078 -0.00388 156 2PZ 0.12234 -0.06611 0.04309 -0.05183 0.00543 157 3S -0.02791 -0.01353 0.00574 -0.01375 0.00474 158 3PX -0.01902 -0.01841 0.00187 -0.02100 0.00145 159 3PY -0.00819 0.02446 -0.00137 0.02452 -0.00151 160 3PZ 0.02860 -0.02184 0.01108 -0.01352 0.00242 161 4XX 0.01332 0.00249 0.00423 -0.00605 0.00041 162 4YY -0.00377 0.00106 -0.00345 0.00257 -0.00045 163 4ZZ -0.00709 -0.00081 -0.00242 0.00503 -0.00019 164 4XY -0.00495 0.00155 0.00288 0.00320 0.00022 165 4XZ 0.01545 -0.00445 0.00542 -0.00295 -0.00050 166 4YZ -0.00476 0.00283 0.00116 0.00045 -0.00005 167 19 H 1S 0.02205 -0.02051 -0.00441 -0.01197 0.00143 168 2S 0.01947 -0.02234 -0.00162 -0.01898 0.00250 169 20 H 1S 0.03147 0.00214 0.01675 -0.01060 -0.00064 170 2S 0.06289 -0.00138 0.03188 -0.01880 -0.00104 171 21 H 1S -0.02752 0.00246 -0.01035 0.01191 0.00165 172 2S -0.04812 0.00765 -0.01814 0.01884 0.00238 173 22 H 1S -0.07408 0.01743 -0.02122 0.02022 -0.00072 174 2S -0.07973 0.02225 -0.02225 0.03802 -0.00173 175 23 O 1S -0.00460 0.00270 -0.00973 -0.00274 -0.00109 176 2S 0.01390 -0.00347 0.02100 0.00413 0.00238 177 2PX -0.13192 0.04052 -0.04899 0.02881 0.01130 178 2PY 0.04193 0.02891 -0.02284 -0.03421 0.00106 179 2PZ -0.22225 0.01030 -0.09075 0.05941 0.00270 180 3S 0.00225 -0.00036 0.02951 0.00871 0.00202 181 3PX -0.10469 0.03072 -0.03841 0.02048 0.00707 182 3PY 0.03051 0.01915 -0.01442 -0.02558 0.00114 183 3PZ -0.16704 0.01263 -0.06752 0.04856 0.00235 184 4XX -0.00142 -0.00202 -0.00028 -0.00039 0.00043 185 4YY 0.00400 0.00183 -0.00144 -0.00221 -0.00009 186 4ZZ -0.00092 0.00066 -0.00031 0.00111 -0.00021 187 4XY -0.00490 0.00282 -0.00208 0.00115 0.00043 188 4XZ -0.00136 -0.00104 -0.00098 0.00030 0.00003 189 4YZ -0.00711 0.00003 -0.00279 0.00130 0.00015 11 12 13 14 15 11 4YY 0.00180 12 4ZZ -0.00070 0.00137 13 4XY 0.00005 -0.00008 0.00064 14 4XZ -0.00002 0.00002 -0.00022 0.00117 15 4YZ -0.00006 0.00040 -0.00001 -0.00010 0.00077 16 2 C 1S 0.00124 -0.00555 0.00037 0.00089 -0.00437 17 2S -0.00245 0.01013 -0.00084 -0.00176 0.00853 18 2PX 0.00005 0.00240 0.00436 0.01074 0.00134 19 2PY 0.00942 -0.00902 -0.00024 0.00124 0.00315 20 2PZ 0.00166 -0.00270 0.00126 0.00231 -0.01115 21 3S -0.00639 0.01131 -0.00011 -0.00156 0.00712 22 3PX -0.00001 0.00180 0.00226 0.00835 0.00044 23 3PY 0.00177 -0.00413 0.00014 0.00063 -0.00067 24 3PZ 0.00158 -0.00188 0.00019 0.00147 -0.00394 25 4XX 0.00009 -0.00045 0.00008 0.00003 -0.00036 26 4YY 0.00073 -0.00035 0.00000 0.00002 -0.00002 27 4ZZ -0.00070 0.00032 -0.00005 0.00003 -0.00022 28 4XY -0.00002 0.00014 0.00001 0.00064 -0.00003 29 4XZ 0.00007 -0.00003 -0.00033 0.00028 -0.00003 30 4YZ 0.00042 -0.00029 0.00000 0.00001 0.00035 31 3 C 1S -0.00159 0.00065 0.00009 -0.00010 -0.00135 32 2S 0.00362 -0.00174 -0.00027 0.00017 0.00241 33 2PX 0.00030 0.00241 0.00181 0.01267 0.00033 34 2PY -0.00715 0.00179 0.00052 0.00011 -0.00675 35 2PZ -0.00157 0.00114 0.00049 0.00084 -0.00127 36 3S 0.00576 -0.00210 -0.00043 0.00079 0.00300 37 3PX 0.00013 0.00186 0.00094 0.00915 0.00027 38 3PY -0.00405 0.00080 0.00014 0.00036 -0.00232 39 3PZ -0.00012 -0.00038 0.00034 0.00059 -0.00136 40 4XX -0.00009 -0.00003 0.00002 -0.00002 -0.00021 41 4YY -0.00008 0.00028 -0.00003 -0.00005 0.00029 42 4ZZ -0.00022 -0.00002 0.00001 0.00002 -0.00030 43 4XY 0.00000 -0.00011 -0.00022 -0.00048 -0.00005 44 4XZ 0.00001 0.00003 -0.00004 0.00004 0.00001 45 4YZ -0.00020 0.00016 -0.00004 -0.00010 0.00037 46 4 C 1S -0.00111 -0.00041 -0.00005 -0.00002 0.00021 47 2S 0.00087 -0.00057 -0.00004 0.00011 -0.00029 48 2PX -0.00014 -0.00043 -0.00167 -0.00083 0.00007 49 2PY -0.00169 0.00160 0.00007 0.00001 0.00014 50 2PZ 0.00011 -0.00090 -0.00010 0.00026 -0.00233 51 3S 0.00014 -0.00079 0.00067 0.00013 -0.00105 52 3PX -0.00034 -0.00013 -0.00182 -0.00021 0.00003 53 3PY 0.00030 0.00119 0.00002 0.00013 0.00056 54 3PZ 0.00039 -0.00027 -0.00008 -0.00052 -0.00218 55 4XX -0.00004 0.00008 -0.00001 -0.00013 0.00008 56 4YY 0.00020 -0.00004 0.00002 0.00000 0.00001 57 4ZZ -0.00004 0.00003 0.00000 0.00013 -0.00003 58 4XY -0.00002 0.00000 -0.00026 -0.00010 0.00001 59 4XZ 0.00000 0.00013 0.00010 0.00049 0.00003 60 4YZ -0.00001 0.00003 0.00001 -0.00003 -0.00024 61 5 C 1S -0.00135 0.00049 -0.00098 0.00049 0.00054 62 2S 0.00283 -0.00099 0.00183 -0.00099 -0.00099 63 2PX -0.00090 0.00172 -0.00112 0.00174 0.00051 64 2PY -0.00690 0.00253 -0.00671 -0.00090 0.00338 65 2PZ 0.00027 -0.00060 0.00042 -0.00206 -0.00015 66 3S 0.00617 -0.00251 0.00175 -0.00276 -0.00122 67 3PX -0.00039 0.00053 -0.00038 0.00096 0.00016 68 3PY -0.00494 0.00152 -0.00275 -0.00181 0.00150 69 3PZ 0.00003 -0.00008 0.00027 -0.00064 -0.00002 70 4XX -0.00012 0.00007 -0.00020 -0.00005 0.00009 71 4YY 0.00003 -0.00010 0.00030 -0.00024 -0.00015 72 4ZZ -0.00016 0.00013 -0.00020 0.00025 0.00012 73 4XY -0.00013 0.00001 0.00017 -0.00021 -0.00013 74 4XZ -0.00005 0.00006 -0.00004 -0.00006 0.00001 75 4YZ 0.00009 0.00022 -0.00011 -0.00021 0.00000 76 6 C 1S 0.00146 0.00074 -0.00300 0.00387 0.00151 77 2S -0.00321 -0.00237 0.00565 -0.00725 -0.00304 78 2PX 0.00222 0.00214 -0.00734 0.00837 0.00480 79 2PY 0.00775 -0.00070 0.00455 0.00422 -0.00209 80 2PZ -0.00146 -0.00885 0.00425 0.00375 -0.00096 81 3S -0.00586 -0.00165 0.00664 -0.01018 -0.00318 82 3PX 0.00160 0.00048 -0.00417 0.00472 0.00247 83 3PY 0.00269 0.00051 0.00205 0.00305 -0.00066 84 3PZ -0.00093 -0.00364 0.00251 0.00177 -0.00001 85 4XX -0.00045 -0.00033 -0.00020 0.00033 -0.00018 86 4YY 0.00080 -0.00026 0.00013 0.00009 -0.00011 87 4ZZ -0.00024 0.00067 -0.00025 -0.00020 0.00043 88 4XY 0.00033 -0.00020 0.00018 -0.00015 -0.00016 89 4XZ 0.00004 -0.00019 -0.00027 0.00039 -0.00012 90 4YZ -0.00018 0.00038 -0.00013 -0.00018 0.00003 91 7 H 1S 0.01672 -0.00923 0.00048 -0.00007 -0.00120 92 2S 0.01576 -0.00780 0.00029 -0.00029 -0.00106 93 8 H 1S -0.00444 0.00558 0.00019 -0.00028 -0.00395 94 2S -0.00409 0.00215 0.00037 0.00034 -0.00573 95 9 H 1S -0.00241 0.00104 0.00016 -0.00020 -0.00103 96 2S -0.00322 0.00229 0.00005 -0.00050 0.00007 97 10 H 1S 0.00024 0.00030 0.00013 0.00005 -0.00017 98 2S 0.00102 -0.00049 0.00004 -0.00013 -0.00041 99 11 H 1S -0.00102 0.00021 -0.00093 0.00138 0.00039 100 2S -0.00196 0.00019 -0.00079 0.00275 0.00043 101 12 H 1S -0.00287 -0.00266 -0.00175 0.00269 0.00097 102 2S -0.00237 -0.00183 -0.00313 0.00532 0.00057 103 13 H 1S -0.00242 0.00582 -0.00188 -0.00539 0.00119 104 2S -0.00182 0.00695 -0.00227 -0.00265 0.00300 105 14 H 1S -0.00104 0.00115 -0.00106 -0.00099 0.00048 106 2S -0.00186 0.00181 -0.00109 -0.00058 0.00047 107 15 C 1S -0.00123 0.00034 0.00077 -0.00028 0.00067 108 2S 0.00276 -0.00058 -0.00110 0.00054 -0.00115 109 2PX 0.00100 -0.00007 -0.00097 0.00171 -0.00065 110 2PY -0.00701 0.00275 0.00528 0.00121 0.00443 111 2PZ 0.00063 -0.00009 -0.00020 0.00153 -0.00011 112 3S 0.00550 -0.00166 -0.00166 0.00067 -0.00172 113 3PX 0.00022 0.00063 -0.00038 0.00101 -0.00004 114 3PY -0.00432 0.00186 0.00174 0.00134 0.00173 115 3PZ -0.00021 0.00000 -0.00078 0.00084 -0.00025 116 4XX -0.00021 0.00009 0.00024 0.00004 0.00016 117 4YY 0.00013 -0.00004 -0.00030 0.00024 -0.00026 118 4ZZ -0.00016 0.00007 0.00018 -0.00020 0.00016 119 4XY 0.00016 0.00001 0.00012 -0.00016 0.00015 120 4XZ 0.00009 -0.00010 -0.00008 0.00001 -0.00005 121 4YZ 0.00013 0.00020 0.00017 -0.00004 0.00008 122 16 O 1S 0.00003 -0.00013 -0.00012 -0.00004 0.00004 123 2S -0.00034 0.00035 0.00029 0.00029 -0.00001 124 2PX -0.00157 0.00141 0.00153 0.00024 0.00122 125 2PY 0.00189 -0.00146 -0.00195 -0.00074 -0.00113 126 2PZ 0.00110 0.00079 -0.00025 -0.00041 -0.00015 127 3S 0.00021 0.00065 0.00012 0.00030 -0.00046 128 3PX -0.00114 0.00104 0.00105 0.00016 0.00081 129 3PY 0.00171 -0.00123 -0.00170 -0.00075 -0.00092 130 3PZ 0.00080 0.00059 -0.00012 -0.00055 -0.00006 131 4XX -0.00008 0.00002 0.00005 0.00004 0.00007 132 4YY -0.00007 0.00007 0.00006 0.00009 0.00006 133 4ZZ -0.00006 -0.00002 -0.00006 0.00000 0.00001 134 4XY -0.00011 0.00001 0.00002 0.00005 0.00002 135 4XZ 0.00003 0.00002 -0.00001 -0.00004 0.00000 136 4YZ 0.00006 -0.00008 -0.00004 -0.00005 -0.00003 137 17 C 1S 0.00020 -0.00027 -0.00018 -0.00033 -0.00021 138 2S -0.00060 0.00087 0.00063 0.00111 0.00041 139 2PX 0.00000 0.00153 0.00044 0.00075 0.00005 140 2PY -0.00059 -0.00074 0.00050 -0.00021 0.00014 141 2PZ 0.00066 -0.00049 -0.00007 0.00063 -0.00040 142 3S -0.00085 0.00126 0.00070 0.00239 0.00072 143 3PX -0.00015 0.00052 0.00038 -0.00076 0.00026 144 3PY 0.00014 -0.00080 0.00002 -0.00044 -0.00012 145 3PZ 0.00041 -0.00003 0.00050 0.00055 0.00012 146 4XX -0.00009 -0.00014 0.00007 -0.00022 0.00010 147 4YY 0.00010 0.00010 -0.00006 -0.00003 -0.00007 148 4ZZ 0.00002 -0.00001 -0.00007 0.00017 -0.00003 149 4XY -0.00002 0.00007 -0.00002 0.00010 -0.00001 150 4XZ -0.00003 -0.00002 -0.00004 -0.00004 0.00000 151 4YZ 0.00011 0.00004 -0.00013 0.00003 -0.00006 152 18 C 1S 0.00106 -0.00125 0.00248 -0.00475 0.00213 153 2S -0.00302 0.00110 -0.00539 0.00962 -0.00441 154 2PX -0.00405 0.00017 -0.00471 0.00784 -0.00518 155 2PY 0.00780 -0.00289 -0.00359 -0.00605 -0.00284 156 2PZ -0.00157 -0.00814 -0.00619 0.00291 -0.00383 157 3S -0.00466 0.00187 -0.00534 0.01048 -0.00372 158 3PX -0.00273 0.00077 -0.00128 0.00333 -0.00260 159 3PY 0.00222 -0.00045 -0.00152 -0.00329 -0.00071 160 3PZ -0.00109 -0.00292 -0.00248 0.00109 -0.00078 161 4XX -0.00024 -0.00043 0.00029 -0.00030 -0.00016 162 4YY 0.00084 -0.00029 -0.00007 -0.00014 -0.00015 163 4ZZ -0.00035 0.00067 0.00018 -0.00001 0.00053 164 4XY -0.00024 0.00015 0.00013 -0.00019 0.00017 165 4XZ -0.00015 0.00004 -0.00035 0.00038 -0.00014 166 4YZ -0.00031 0.00047 0.00012 0.00007 0.00011 167 19 H 1S -0.00137 0.00014 0.00065 -0.00044 0.00049 168 2S -0.00227 -0.00011 0.00016 -0.00078 0.00034 169 20 H 1S 0.00023 0.00002 -0.00017 0.00072 -0.00024 170 2S 0.00037 -0.00064 -0.00101 -0.00059 -0.00091 171 21 H 1S -0.00047 -0.00069 0.00029 -0.00077 0.00041 172 2S -0.00027 -0.00098 0.00047 -0.00222 0.00049 173 22 H 1S -0.00286 0.00666 0.00239 0.00290 0.00224 174 2S -0.00254 0.00644 0.00295 -0.00067 0.00403 175 23 O 1S -0.00001 0.00021 -0.00009 0.00021 0.00020 176 2S 0.00013 -0.00041 0.00044 -0.00055 -0.00018 177 2PX -0.00267 -0.00292 0.00287 -0.00160 0.00174 178 2PY 0.00031 0.00007 -0.00048 0.00025 0.00028 179 2PZ -0.00053 0.00038 0.00202 -0.00182 0.00061 180 3S 0.00056 -0.00070 0.00110 -0.00231 -0.00177 181 3PX -0.00185 -0.00143 0.00250 -0.00176 0.00099 182 3PY -0.00003 -0.00011 -0.00008 0.00054 0.00005 183 3PZ -0.00018 0.00023 0.00178 -0.00165 0.00081 184 4XX -0.00022 -0.00009 -0.00015 0.00034 0.00000 185 4YY 0.00013 -0.00002 0.00000 0.00004 0.00007 186 4ZZ -0.00002 0.00017 0.00009 -0.00003 0.00018 187 4XY 0.00003 -0.00017 -0.00002 -0.00012 -0.00004 188 4XZ 0.00001 -0.00014 -0.00006 -0.00012 -0.00001 189 4YZ -0.00012 0.00006 0.00010 0.00000 0.00004 16 17 18 19 20 16 2 C 1S 2.05406 17 2S -0.06258 0.32534 18 2PX -0.00039 -0.00017 0.34007 19 2PY -0.00233 0.00356 0.00095 0.42553 20 2PZ -0.00374 -0.00142 -0.00674 -0.00758 0.40425 21 3S -0.17027 0.26242 0.01049 -0.01757 0.01605 22 3PX -0.00020 -0.00017 0.23290 -0.00112 0.00908 23 3PY 0.00359 -0.02222 -0.00219 0.13241 0.01768 24 3PZ 0.00221 0.00728 0.00490 0.00650 0.13442 25 4XX -0.01081 -0.01592 -0.00021 -0.00009 -0.00046 26 4YY -0.01783 -0.00078 -0.00052 0.01043 0.00499 27 4ZZ -0.01848 -0.00004 -0.00024 -0.01751 -0.00145 28 4XY -0.00021 0.00039 0.01293 -0.00044 0.00251 29 4XZ 0.00070 -0.00150 -0.00123 0.00174 -0.00020 30 4YZ 0.00274 -0.00537 0.00264 0.00461 -0.01772 31 3 C 1S 0.02014 -0.03911 -0.00089 -0.08536 -0.00202 32 2S -0.03911 0.06663 0.00033 0.17058 0.01026 33 2PX -0.00089 0.00034 0.31817 -0.00154 0.02236 34 2PY 0.08536 -0.17058 0.00156 -0.31134 -0.01186 35 2PZ -0.00202 0.01025 0.02236 0.01184 0.02987 36 3S -0.00260 0.02957 0.00706 0.13422 -0.01352 37 3PX 0.00013 0.00028 0.22194 -0.00239 0.01437 38 3PY 0.01202 -0.04182 0.00314 -0.08644 0.00477 39 3PZ -0.00193 -0.00012 0.01583 0.01892 0.02696 40 4XX 0.00245 -0.00492 -0.00073 -0.00691 0.00134 41 4YY -0.00572 0.01025 0.00006 0.00479 -0.00099 42 4ZZ 0.00370 -0.00817 -0.00016 -0.01213 0.00032 43 4XY -0.00001 0.00007 -0.01465 -0.00002 -0.00001 44 4XZ -0.00019 0.00039 0.00092 0.00053 0.00004 45 4YZ 0.00034 0.00005 -0.00013 0.00082 -0.01452 46 4 C 1S -0.00338 0.00733 0.00100 0.01069 -0.00463 47 2S 0.00814 -0.01887 -0.00183 -0.03047 0.01427 48 2PX -0.00095 0.00352 -0.03762 0.00398 -0.00390 49 2PY -0.01194 0.02723 0.00209 0.03501 -0.00669 50 2PZ 0.01092 -0.03217 -0.00206 -0.03562 0.01972 51 3S 0.00758 -0.01499 -0.00428 -0.03109 0.03065 52 3PX -0.00141 0.00199 -0.01965 0.00444 -0.00239 53 3PY -0.00460 0.01014 0.00314 0.00328 -0.00007 54 3PZ 0.00865 -0.01971 -0.00567 -0.03750 0.02568 55 4XX 0.00021 -0.00032 -0.00247 -0.00156 0.00048 56 4YY -0.00159 0.00362 0.00030 0.00715 -0.00157 57 4ZZ 0.00065 -0.00174 0.00241 -0.00179 0.00114 58 4XY -0.00009 0.00027 -0.00181 0.00052 -0.00049 59 4XZ -0.00010 0.00017 0.01267 -0.00010 0.00084 60 4YZ 0.00135 -0.00241 -0.00033 -0.00675 0.00127 61 5 C 1S -0.00198 0.00368 0.01520 0.00141 -0.00399 62 2S 0.00378 -0.00585 -0.03518 -0.00397 0.00573 63 2PX -0.00417 0.00559 0.04440 0.00911 -0.00469 64 2PY -0.00394 0.00848 -0.00935 -0.00780 -0.01912 65 2PZ 0.00279 -0.00581 -0.04162 -0.00911 0.00173 66 3S 0.00659 -0.01593 -0.08155 -0.00662 0.02255 67 3PX -0.00285 0.00402 0.02515 0.01148 -0.00103 68 3PY -0.00240 0.00767 -0.02357 -0.00397 -0.01885 69 3PZ -0.00043 -0.00144 -0.01335 0.00021 0.00571 70 4XX 0.00025 -0.00036 -0.00184 -0.00180 -0.00033 71 4YY -0.00018 0.00031 -0.00229 0.00130 0.00030 72 4ZZ -0.00020 0.00018 0.00487 -0.00059 -0.00045 73 4XY 0.00018 -0.00070 0.00088 -0.00062 0.00055 74 4XZ -0.00029 0.00062 -0.00107 0.00102 -0.00008 75 4YZ -0.00004 0.00048 -0.00168 -0.00088 -0.00080 76 6 C 1S -0.00296 0.00504 0.00838 -0.00231 -0.00809 77 2S 0.00462 -0.01395 -0.02172 0.00487 0.02162 78 2PX -0.00580 0.01524 -0.00278 -0.00331 -0.02823 79 2PY -0.00096 0.00386 0.00265 0.00133 -0.00305 80 2PZ 0.00974 -0.02591 -0.00688 0.01011 0.02779 81 3S 0.01221 -0.01750 -0.06069 0.00482 0.03201 82 3PX -0.00580 0.01139 -0.00100 0.00483 -0.03091 83 3PY -0.00145 0.00751 0.02440 -0.00065 -0.01339 84 3PZ 0.00943 -0.01451 0.00681 0.01144 0.01194 85 4XX 0.00047 -0.00165 -0.00182 -0.00036 0.00197 86 4YY 0.00026 -0.00107 -0.00300 0.00133 0.00270 87 4ZZ -0.00197 0.00383 0.00449 -0.00295 -0.00696 88 4XY 0.00018 -0.00066 0.00169 0.00136 0.00225 89 4XZ 0.00095 -0.00238 -0.00348 0.00248 0.00663 90 4YZ -0.00030 0.00093 -0.00050 -0.00017 -0.00103 91 7 H 1S 0.00942 -0.01912 -0.00177 0.03352 0.02074 92 2S 0.00983 -0.01980 -0.00591 0.06090 0.03618 93 8 H 1S -0.06286 0.11810 -0.01944 -0.15523 0.21320 94 2S -0.01593 0.03044 -0.01744 -0.13002 0.19314 95 9 H 1S 0.01309 -0.02606 0.00032 -0.04355 -0.02037 96 2S 0.01516 -0.02458 0.00190 -0.07816 -0.05435 97 10 H 1S -0.00771 0.01671 0.00119 0.02933 -0.00105 98 2S -0.01005 0.02234 0.00028 0.05317 -0.01017 99 11 H 1S -0.00029 -0.00002 0.02260 0.00137 0.00060 100 2S -0.00067 -0.00135 0.05189 0.00254 0.00647 101 12 H 1S 0.00350 -0.00959 -0.01690 0.00403 0.01204 102 2S 0.00386 -0.00934 0.00076 -0.00171 0.02245 103 13 H 1S -0.00787 0.01851 0.00612 -0.01297 -0.02968 104 2S -0.01052 0.02756 0.03887 -0.01826 -0.05731 105 14 H 1S -0.00054 0.00076 -0.00580 -0.00309 -0.00436 106 2S -0.00100 0.00180 0.01908 -0.00839 -0.00620 107 15 C 1S -0.00172 0.00380 -0.01237 0.00136 -0.00604 108 2S 0.00371 -0.00528 0.03262 -0.00432 0.00967 109 2PX 0.00304 -0.00424 0.03901 -0.00981 0.00711 110 2PY -0.00386 0.00703 0.01078 -0.00982 -0.01728 111 2PZ 0.00373 -0.00580 0.04339 -0.01043 0.00991 112 3S 0.00517 -0.01733 0.05037 -0.00338 0.03968 113 3PX 0.00181 -0.00179 0.02561 -0.01381 -0.00034 114 3PY -0.00241 0.00773 0.01902 -0.00443 -0.01562 115 3PZ 0.00013 -0.00473 0.01341 -0.00084 0.01355 116 4XX 0.00017 -0.00006 0.00097 -0.00108 -0.00012 117 4YY -0.00015 0.00032 0.00204 0.00157 0.00104 118 4ZZ -0.00005 -0.00006 -0.00385 -0.00126 -0.00130 119 4XY -0.00028 0.00069 0.00096 0.00046 -0.00059 120 4XZ 0.00042 -0.00084 0.00029 -0.00149 0.00012 121 4YZ -0.00008 0.00065 0.00185 -0.00032 -0.00055 122 16 O 1S 0.00029 -0.00016 -0.00137 0.00030 0.00029 123 2S -0.00034 0.00073 0.00209 0.00178 -0.00065 124 2PX -0.00093 0.00236 0.00081 -0.00190 -0.00158 125 2PY 0.00058 -0.00065 -0.00643 0.00423 0.00366 126 2PZ -0.00133 0.00375 0.00205 -0.00071 0.00087 127 3S -0.00249 0.00099 0.01350 -0.01015 -0.00566 128 3PX -0.00087 0.00256 -0.00144 -0.00415 -0.00405 129 3PY 0.00152 -0.00078 -0.01460 0.00533 0.00252 130 3PZ -0.00195 0.00377 -0.00375 0.00052 -0.00017 131 4XX 0.00030 0.00025 0.00066 0.00060 -0.00011 132 4YY 0.00003 0.00026 0.00113 0.00094 0.00009 133 4ZZ 0.00024 0.00017 -0.00223 0.00098 -0.00038 134 4XY -0.00001 0.00010 0.00004 -0.00003 -0.00018 135 4XZ 0.00000 0.00008 -0.00098 -0.00011 -0.00013 136 4YZ 0.00014 -0.00001 -0.00075 0.00029 0.00008 137 17 C 1S -0.00058 0.00149 -0.00727 0.00128 0.00046 138 2S 0.00079 -0.00388 0.01945 -0.00388 -0.00106 139 2PX 0.00039 -0.00330 0.01085 -0.00423 -0.00345 140 2PY 0.00036 0.00115 0.00245 0.00043 0.00250 141 2PZ 0.00330 -0.00749 0.02771 -0.00129 0.00069 142 3S 0.00172 -0.00155 0.03697 -0.00046 -0.00548 143 3PX 0.00180 -0.00002 -0.02130 0.00266 -0.00291 144 3PY 0.00084 -0.00116 0.00088 0.00139 0.00282 145 3PZ 0.00072 -0.00381 0.03593 0.00174 -0.00066 146 4XX -0.00043 0.00014 -0.00258 0.00049 0.00031 147 4YY -0.00018 0.00021 -0.00064 0.00002 -0.00042 148 4ZZ 0.00028 -0.00009 0.00146 -0.00041 -0.00026 149 4XY -0.00003 0.00050 -0.00042 -0.00007 -0.00033 150 4XZ -0.00026 0.00021 -0.00161 -0.00005 -0.00037 151 4YZ 0.00008 0.00028 -0.00066 -0.00001 0.00004 152 18 C 1S -0.00267 0.00406 -0.00403 -0.00184 -0.00825 153 2S 0.00434 -0.01358 0.01187 0.00478 0.02690 154 2PX 0.00695 -0.01557 0.00298 0.00470 0.03230 155 2PY -0.00054 0.00403 -0.00008 0.00431 -0.00166 156 2PZ 0.00982 -0.02512 -0.00309 0.00907 0.03339 157 3S 0.01057 -0.00845 0.03935 0.00172 0.02756 158 3PX 0.00496 -0.01421 0.01515 -0.00529 0.03864 159 3PY -0.00112 0.00773 -0.01193 -0.00065 -0.02033 160 3PZ 0.00915 -0.01021 0.00084 0.00622 0.00532 161 4XX 0.00062 -0.00154 0.00156 0.00036 0.00396 162 4YY 0.00018 -0.00100 0.00249 0.00155 0.00325 163 4ZZ -0.00219 0.00369 -0.00303 -0.00362 -0.00925 164 4XY -0.00028 0.00077 0.00140 -0.00133 -0.00222 165 4XZ -0.00038 0.00137 -0.00159 -0.00203 -0.00406 166 4YZ -0.00032 0.00097 0.00080 -0.00075 -0.00137 167 19 H 1S -0.00065 -0.00040 -0.01865 -0.00038 -0.00336 168 2S -0.00074 -0.00260 -0.04168 -0.00069 -0.00027 169 20 H 1S 0.00161 -0.00400 0.01175 -0.00251 -0.00009 170 2S 0.00373 -0.00295 -0.03332 -0.00574 0.00416 171 21 H 1S -0.00068 0.00109 -0.00979 0.00234 0.00186 172 2S -0.00045 0.00120 -0.03137 0.00592 0.00122 173 22 H 1S -0.00707 0.01479 0.00155 -0.01269 -0.02993 174 2S -0.00919 0.02213 -0.01452 -0.01880 -0.06108 175 23 O 1S -0.00059 0.00169 -0.00313 -0.00101 -0.00317 176 2S 0.00159 -0.00252 0.00699 0.00422 0.00408 177 2PX 0.00293 -0.01629 0.01825 0.00479 0.01654 178 2PY 0.00121 -0.00248 0.00207 -0.00321 0.00462 179 2PZ -0.00138 -0.01410 0.01095 0.00334 0.00017 180 3S 0.00027 -0.01041 0.01886 -0.00295 0.02775 181 3PX 0.00121 -0.01246 0.01198 0.00063 0.01573 182 3PY 0.00089 -0.00383 0.01051 -0.00326 0.00928 183 3PZ -0.00175 -0.00842 0.00581 0.00274 -0.00227 184 4XX 0.00013 -0.00025 -0.00033 0.00094 0.00022 185 4YY -0.00001 0.00041 0.00126 0.00081 -0.00045 186 4ZZ -0.00032 0.00145 -0.00104 0.00005 -0.00284 187 4XY 0.00013 -0.00076 0.00046 0.00032 0.00107 188 4XZ -0.00013 -0.00011 -0.00169 -0.00002 0.00017 189 4YZ -0.00003 -0.00072 0.00100 -0.00005 0.00002 21 22 23 24 25 21 3S 0.26385 22 3PX 0.00569 0.16274 23 3PY -0.01225 -0.00172 0.05350 24 3PZ -0.00332 0.00919 0.00717 0.05306 25 4XX -0.01189 -0.00028 0.00112 -0.00046 0.00092 26 4YY -0.00158 -0.00017 0.00252 0.00168 0.00009 27 4ZZ 0.00170 0.00005 -0.00460 -0.00036 0.00011 28 4XY 0.00066 0.00930 -0.00023 0.00124 -0.00006 29 4XZ -0.00153 -0.00021 0.00041 0.00003 0.00003 30 4YZ -0.00716 0.00110 0.00025 -0.00506 0.00033 31 3 C 1S -0.00260 0.00013 -0.01202 -0.00193 0.00245 32 2S 0.02957 0.00028 0.04182 -0.00011 -0.00492 33 2PX 0.00707 0.22194 -0.00313 0.01583 -0.00073 34 2PY -0.13422 0.00240 -0.08643 -0.01892 0.00691 35 2PZ -0.01353 0.01437 -0.00477 0.02696 0.00134 36 3S -0.01855 0.00589 0.02067 -0.00528 -0.00301 37 3PX 0.00589 0.15584 -0.00313 0.01060 -0.00050 38 3PY -0.02067 0.00313 -0.01558 -0.00548 0.00146 39 3PZ -0.00528 0.01060 0.00548 0.01497 0.00055 40 4XX -0.00301 -0.00050 -0.00146 0.00055 0.00032 41 4YY 0.00965 -0.00003 0.00156 0.00014 -0.00041 42 4ZZ -0.00797 -0.00004 -0.00418 -0.00022 0.00033 43 4XY -0.00040 -0.01014 0.00014 -0.00030 0.00000 44 4XZ 0.00099 0.00100 0.00032 -0.00005 -0.00001 45 4YZ -0.00316 -0.00068 -0.00163 -0.00420 0.00006 46 4 C 1S -0.00440 0.00022 0.00242 0.00488 -0.00011 47 2S -0.01616 -0.00152 -0.01363 0.00472 0.00018 48 2PX -0.01645 -0.03619 -0.00299 0.00485 0.00018 49 2PY 0.08314 0.00208 0.04390 -0.00287 0.00012 50 2PZ 0.00483 0.00152 0.01168 -0.01657 -0.00085 51 3S -0.00189 -0.00305 -0.00900 0.00834 0.00005 52 3PX -0.00667 -0.01674 -0.00081 0.00236 -0.00003 53 3PY 0.02960 0.00240 0.00925 -0.00118 0.00010 54 3PZ -0.00294 -0.00275 -0.00100 -0.00157 -0.00007 55 4XX -0.00161 -0.00180 -0.00192 0.00012 0.00009 56 4YY 0.00576 0.00013 0.00405 -0.00012 -0.00009 57 4ZZ -0.00210 0.00186 -0.00080 -0.00038 -0.00003 58 4XY 0.00043 -0.00094 0.00014 -0.00034 -0.00002 59 4XZ 0.00079 0.00915 -0.00036 0.00059 -0.00002 60 4YZ -0.00300 -0.00027 -0.00232 0.00136 0.00021 61 5 C 1S 0.00574 0.01162 0.00115 -0.00156 -0.00039 62 2S -0.01766 -0.02665 -0.00601 0.00485 0.00075 63 2PX 0.05046 0.03910 0.01679 -0.01803 -0.00056 64 2PY 0.01855 -0.00953 -0.00531 -0.01344 -0.00046 65 2PZ -0.01751 -0.03548 -0.01764 -0.00066 0.00070 66 3S -0.04044 -0.05995 -0.01232 0.00958 0.00129 67 3PX 0.02682 0.02141 0.01115 -0.00804 -0.00043 68 3PY 0.01503 -0.01914 0.00019 -0.00999 -0.00019 69 3PZ -0.00675 -0.01159 -0.00652 0.00132 0.00023 70 4XX -0.00120 -0.00135 -0.00186 -0.00013 0.00003 71 4YY 0.00099 -0.00164 0.00130 0.00038 0.00003 72 4ZZ 0.00180 0.00368 0.00059 -0.00087 -0.00009 73 4XY 0.00044 0.00047 0.00035 -0.00056 0.00000 74 4XZ 0.00162 -0.00057 0.00041 -0.00032 0.00002 75 4YZ 0.00085 -0.00119 -0.00119 -0.00080 -0.00004 76 6 C 1S 0.00901 0.00952 -0.00183 -0.00721 -0.00088 77 2S -0.00867 -0.02070 0.00937 0.00954 0.00126 78 2PX -0.00207 0.01103 -0.02260 -0.00416 -0.00041 79 2PY -0.00844 0.00673 0.00108 0.00671 -0.00001 80 2PZ -0.03470 -0.01282 0.02824 0.02358 0.00261 81 3S 0.01161 -0.05245 0.01870 0.00527 0.00185 82 3PX -0.00740 0.00693 -0.01024 -0.00325 -0.00047 83 3PY 0.00633 0.02004 0.00228 -0.00040 -0.00028 84 3PZ -0.01077 -0.00079 0.01477 0.00706 0.00139 85 4XX -0.00160 -0.00105 0.00151 0.00133 0.00007 86 4YY -0.00239 -0.00192 -0.00002 0.00111 0.00006 87 4ZZ 0.00446 0.00303 -0.00276 -0.00327 -0.00021 88 4XY 0.00050 0.00108 0.00126 0.00024 -0.00001 89 4XZ -0.00253 -0.00167 0.00091 0.00261 0.00013 90 4YZ 0.00130 -0.00021 -0.00120 -0.00093 -0.00008 91 7 H 1S -0.06063 -0.00147 -0.00104 0.01658 0.00027 92 2S -0.05774 -0.00424 0.00563 0.02117 0.00062 93 8 H 1S 0.11661 -0.00522 -0.04366 0.06875 -0.00603 94 2S 0.04573 -0.00446 -0.02689 0.05896 -0.00215 95 9 H 1S -0.04563 -0.00126 -0.02307 -0.00430 0.00119 96 2S -0.04135 -0.00120 -0.03653 -0.01391 0.00164 97 10 H 1S 0.05170 0.00095 0.03007 0.00048 -0.00013 98 2S 0.04736 0.00007 0.03747 0.00031 -0.00031 99 11 H 1S 0.00889 0.01845 0.01013 -0.00094 -0.00024 100 2S 0.01180 0.03926 0.01316 0.00028 -0.00044 101 12 H 1S -0.01757 -0.00978 0.00311 0.01204 0.00118 102 2S -0.01914 0.00582 0.00124 0.01651 0.00076 103 13 H 1S 0.02690 0.00525 -0.02116 -0.01992 -0.00142 104 2S 0.03521 0.02685 -0.02698 -0.03020 -0.00183 105 14 H 1S 0.01677 -0.00383 -0.00279 -0.01096 0.00011 106 2S 0.01760 0.01402 -0.00522 -0.01017 -0.00005 107 15 C 1S 0.00480 -0.00916 0.00103 -0.00403 -0.00013 108 2S -0.01756 0.02355 -0.00822 0.00973 0.00049 109 2PX -0.02478 0.03154 -0.01546 0.01374 0.00028 110 2PY 0.02561 0.01173 -0.00564 -0.01451 -0.00071 111 2PZ -0.02212 0.03603 -0.01907 0.00815 0.00040 112 3S -0.03808 0.03658 -0.01400 0.02219 0.00091 113 3PX -0.01454 0.01969 -0.01229 0.00544 0.00014 114 3PY 0.02107 0.01568 0.00092 -0.00931 -0.00043 115 3PZ -0.00752 0.01299 -0.00516 0.00501 0.00019 116 4XX -0.00025 0.00030 -0.00136 -0.00013 0.00001 117 4YY 0.00101 0.00151 0.00168 0.00083 0.00003 118 4ZZ 0.00105 -0.00260 -0.00003 -0.00148 -0.00007 119 4XY 0.00084 0.00047 -0.00032 -0.00006 0.00003 120 4XZ -0.00134 0.00033 -0.00074 0.00041 0.00002 121 4YZ 0.00116 0.00112 -0.00079 -0.00061 0.00001 122 16 O 1S -0.00361 -0.00019 -0.00078 0.00262 0.00013 123 2S 0.01026 -0.00019 0.00282 -0.00671 -0.00053 124 2PX -0.00344 0.00311 -0.00628 -0.00363 -0.00001 125 2PY -0.00299 -0.00260 0.01043 0.00165 0.00006 126 2PZ -0.02277 0.00686 -0.00855 0.00678 -0.00031 127 3S 0.00860 0.00446 -0.00133 -0.00768 -0.00043 128 3PX -0.00683 0.00109 -0.00602 -0.00115 -0.00006 129 3PY -0.00424 -0.00818 0.00789 0.00150 0.00001 130 3PZ -0.01261 0.00051 -0.00462 0.00307 -0.00030 131 4XX 0.00011 0.00067 -0.00013 -0.00016 -0.00003 132 4YY 0.00093 0.00076 0.00004 -0.00011 -0.00002 133 4ZZ -0.00015 -0.00133 0.00055 0.00007 -0.00001 134 4XY 0.00090 0.00005 0.00039 -0.00022 -0.00003 135 4XZ -0.00049 -0.00049 -0.00040 0.00002 0.00000 136 4YZ 0.00054 -0.00073 0.00046 -0.00004 0.00000 137 17 C 1S -0.00014 -0.00518 -0.00042 0.00049 -0.00035 138 2S 0.00530 0.01362 0.00001 -0.00367 0.00024 139 2PX 0.00935 0.00870 -0.00259 -0.00547 0.00043 140 2PY -0.01813 0.00327 -0.00470 0.01034 0.00002 141 2PZ -0.01375 0.01901 0.00049 0.00660 0.00147 142 3S 0.00641 0.02741 -0.00013 -0.00406 0.00009 143 3PX 0.00716 -0.01518 0.00051 -0.00526 0.00013 144 3PY -0.01085 0.00248 0.00058 0.00594 0.00008 145 3PZ 0.00088 0.02240 0.00144 -0.00108 0.00057 146 4XX 0.00133 -0.00222 0.00048 -0.00090 -0.00001 147 4YY 0.00087 -0.00074 -0.00014 -0.00052 -0.00006 148 4ZZ -0.00240 0.00174 -0.00032 0.00142 0.00006 149 4XY -0.00283 0.00032 -0.00103 0.00120 -0.00004 150 4XZ -0.00019 -0.00119 -0.00001 -0.00002 0.00000 151 4YZ -0.00182 0.00031 -0.00010 0.00086 -0.00002 152 18 C 1S 0.00382 -0.00634 -0.00062 -0.00530 -0.00050 153 2S -0.00142 0.01597 0.01003 0.00977 0.00039 154 2PX -0.01484 0.01366 0.01328 0.01938 -0.00070 155 2PY -0.01694 -0.00632 0.00472 0.01036 0.00057 156 2PZ -0.03828 0.01053 0.02798 0.02975 0.00021 157 3S 0.01984 0.03537 0.01668 0.00677 0.00044 158 3PX 0.00753 0.01274 0.00711 0.00767 0.00015 159 3PY 0.00702 -0.01151 0.00448 -0.00557 0.00003 160 3PZ -0.01093 0.00481 0.01073 0.00639 0.00018 161 4XX -0.00351 0.00163 0.00147 0.00290 0.00006 162 4YY -0.00304 0.00144 -0.00030 0.00186 0.00007 163 4ZZ 0.00662 -0.00295 -0.00239 -0.00536 -0.00015 164 4XY -0.00004 0.00059 -0.00114 -0.00034 0.00003 165 4XZ -0.00217 -0.00006 -0.00074 0.00046 -0.00014 166 4YZ 0.00166 0.00055 -0.00126 -0.00113 -0.00001 167 19 H 1S 0.00824 -0.01346 0.00699 -0.00418 -0.00029 168 2S 0.00900 -0.02809 0.00985 -0.00591 -0.00044 169 20 H 1S -0.01028 0.01017 -0.00054 0.00561 0.00091 170 2S -0.02087 -0.01891 -0.00206 0.01177 0.00076 171 21 H 1S 0.00252 -0.00881 0.00248 -0.00207 -0.00028 172 2S 0.00622 -0.02590 0.00395 -0.00542 -0.00017 173 22 H 1S 0.03740 -0.00348 -0.01785 -0.02691 -0.00036 174 2S 0.04317 -0.01791 -0.02281 -0.03938 -0.00062 175 23 O 1S 0.00689 -0.00087 0.00065 -0.00513 -0.00017 176 2S -0.01427 0.00235 -0.00098 0.00998 0.00040 177 2PX 0.03307 0.00150 0.01391 -0.01589 0.00154 178 2PY 0.01668 0.00815 0.00854 -0.00859 -0.00014 179 2PZ 0.07794 -0.01504 0.01488 -0.04245 0.00061 180 3S -0.02639 0.00790 -0.00228 0.02172 0.00072 181 3PX 0.02886 -0.00122 0.00924 -0.01317 0.00103 182 3PY 0.00792 0.01224 0.00563 -0.00283 -0.00002 183 3PZ 0.05549 -0.01293 0.00936 -0.03112 0.00045 184 4XX 0.00065 -0.00002 0.00073 -0.00021 -0.00001 185 4YY 0.00073 0.00133 0.00050 -0.00043 -0.00004 186 4ZZ 0.00152 -0.00091 -0.00060 -0.00133 -0.00004 187 4XY 0.00112 -0.00004 0.00090 -0.00037 0.00008 188 4XZ 0.00088 -0.00132 0.00053 -0.00036 -0.00002 189 4YZ 0.00286 0.00000 0.00054 -0.00157 0.00004 26 27 28 29 30 26 4YY 0.00082 27 4ZZ -0.00047 0.00120 28 4XY 0.00000 0.00002 0.00067 29 4XZ 0.00007 -0.00007 0.00012 0.00030 30 4YZ -0.00002 -0.00016 -0.00008 0.00007 0.00173 31 3 C 1S -0.00572 0.00370 0.00001 -0.00019 -0.00034 32 2S 0.01025 -0.00817 -0.00007 0.00039 -0.00005 33 2PX 0.00006 -0.00016 0.01465 0.00092 0.00013 34 2PY -0.00479 0.01213 -0.00002 -0.00053 0.00082 35 2PZ -0.00099 0.00032 0.00001 0.00004 0.01452 36 3S 0.00965 -0.00797 0.00039 0.00099 0.00316 37 3PX -0.00003 -0.00005 0.01014 0.00100 0.00068 38 3PY -0.00156 0.00418 0.00014 -0.00032 -0.00163 39 3PZ 0.00014 -0.00022 0.00030 -0.00005 0.00420 40 4XX -0.00041 0.00033 0.00000 -0.00001 -0.00006 41 4YY -0.00005 -0.00010 -0.00002 -0.00003 0.00010 42 4ZZ -0.00010 0.00045 -0.00001 0.00000 -0.00005 43 4XY 0.00002 0.00001 -0.00053 0.00005 -0.00016 44 4XZ -0.00003 0.00000 -0.00005 0.00003 -0.00001 45 4YZ -0.00010 0.00005 -0.00016 0.00001 0.00131 46 4 C 1S -0.00073 -0.00012 -0.00014 0.00000 0.00192 47 2S 0.00140 -0.00003 0.00043 0.00019 -0.00412 48 2PX -0.00026 -0.00037 0.00203 0.00028 0.00123 49 2PY -0.00300 -0.00021 -0.00048 -0.00006 0.00582 50 2PZ 0.00320 0.00058 0.00108 -0.00014 -0.01081 51 3S 0.00086 0.00061 -0.00039 -0.00044 -0.00604 52 3PX -0.00013 -0.00013 0.00102 0.00079 0.00047 53 3PY -0.00076 -0.00063 0.00035 0.00032 0.00300 54 3PZ 0.00092 0.00099 0.00048 -0.00021 -0.00531 55 4XX -0.00010 0.00006 -0.00011 -0.00002 0.00026 56 4YY -0.00008 -0.00022 0.00000 0.00001 0.00020 57 4ZZ 0.00028 -0.00002 0.00011 0.00003 -0.00016 58 4XY 0.00003 -0.00001 -0.00022 0.00004 -0.00004 59 4XZ -0.00005 0.00002 0.00048 0.00004 0.00010 60 4YZ -0.00029 0.00030 -0.00005 -0.00001 0.00037 61 5 C 1S -0.00017 0.00010 0.00025 0.00016 -0.00009 62 2S 0.00036 -0.00015 -0.00070 -0.00023 0.00063 63 2PX -0.00002 0.00023 -0.00018 0.00034 -0.00078 64 2PY -0.00127 0.00160 -0.00129 0.00002 0.00025 65 2PZ -0.00050 0.00021 -0.00022 -0.00068 0.00094 66 3S 0.00190 -0.00135 -0.00239 -0.00041 0.00112 67 3PX 0.00008 0.00006 -0.00013 0.00005 -0.00112 68 3PY -0.00156 0.00140 -0.00168 -0.00050 0.00038 69 3PZ -0.00013 -0.00005 0.00041 -0.00021 0.00022 70 4XX -0.00004 0.00007 -0.00009 0.00002 0.00008 71 4YY -0.00007 -0.00003 -0.00010 -0.00005 0.00010 72 4ZZ 0.00007 0.00002 0.00016 0.00005 -0.00025 73 4XY -0.00005 0.00016 -0.00012 -0.00018 -0.00019 74 4XZ -0.00008 0.00002 -0.00015 -0.00001 0.00024 75 4YZ 0.00003 -0.00004 0.00004 0.00009 0.00010 76 6 C 1S 0.00032 -0.00071 0.00095 0.00101 0.00038 77 2S -0.00110 0.00081 -0.00180 -0.00240 -0.00104 78 2PX 0.00178 -0.00425 0.00353 0.00638 0.00196 79 2PY 0.00070 -0.00124 0.00189 0.00108 0.00110 80 2PZ -0.00216 0.00169 -0.00269 -0.00443 -0.00135 81 3S -0.00248 0.00049 -0.00398 -0.00346 -0.00183 82 3PX 0.00090 -0.00158 0.00191 0.00347 0.00200 83 3PY -0.00032 -0.00002 0.00169 0.00058 0.00139 84 3PZ -0.00097 -0.00001 -0.00107 -0.00220 -0.00032 85 4XX -0.00019 0.00035 -0.00008 -0.00001 -0.00015 86 4YY 0.00028 -0.00024 -0.00005 0.00006 0.00005 87 4ZZ -0.00004 -0.00003 0.00018 0.00013 0.00025 88 4XY 0.00013 0.00003 -0.00009 -0.00016 0.00003 89 4XZ 0.00016 -0.00024 0.00005 0.00024 -0.00026 90 4YZ -0.00001 -0.00001 0.00011 0.00014 0.00000 91 7 H 1S 0.00662 -0.00361 -0.00034 0.00051 0.00569 92 2S 0.00681 -0.00586 -0.00022 0.00073 0.00342 93 8 H 1S -0.00130 0.00630 0.00114 -0.00130 -0.01477 94 2S -0.00108 0.00550 0.00099 -0.00089 -0.01362 95 9 H 1S 0.00117 0.00166 -0.00081 -0.00007 0.00921 96 2S -0.00171 0.00330 -0.00081 -0.00015 0.00956 97 10 H 1S -0.00110 -0.00082 -0.00015 0.00002 0.00193 98 2S -0.00101 -0.00126 -0.00036 -0.00009 0.00255 99 11 H 1S 0.00022 0.00034 -0.00003 0.00012 -0.00131 100 2S 0.00020 0.00043 0.00139 0.00007 -0.00266 101 12 H 1S -0.00052 -0.00068 0.00000 0.00098 -0.00070 102 2S -0.00030 -0.00014 0.00132 0.00179 -0.00133 103 13 H 1S 0.00035 -0.00049 0.00107 0.00177 0.00110 104 2S 0.00007 -0.00064 0.00223 0.00181 0.00259 105 14 H 1S -0.00043 0.00067 -0.00097 -0.00033 0.00045 106 2S -0.00072 0.00102 -0.00024 -0.00028 0.00083 107 15 C 1S -0.00003 0.00028 -0.00008 -0.00018 -0.00010 108 2S 0.00026 -0.00036 0.00033 0.00009 0.00095 109 2PX 0.00002 0.00030 0.00025 0.00050 0.00096 110 2PY -0.00149 0.00190 0.00094 -0.00015 0.00032 111 2PZ -0.00031 0.00060 -0.00011 0.00053 0.00116 112 3S 0.00172 -0.00166 0.00162 0.00082 0.00060 113 3PX -0.00033 0.00038 0.00080 0.00034 0.00154 114 3PY -0.00145 0.00156 0.00092 0.00005 0.00086 115 3PZ -0.00005 0.00022 0.00019 0.00071 -0.00032 116 4XX -0.00008 0.00007 0.00007 -0.00002 0.00015 117 4YY -0.00003 -0.00003 0.00009 0.00005 0.00011 118 4ZZ 0.00007 0.00000 -0.00011 -0.00005 -0.00033 119 4XY 0.00003 -0.00014 -0.00011 -0.00008 0.00018 120 4XZ 0.00005 0.00003 -0.00009 0.00000 -0.00017 121 4YZ 0.00005 -0.00013 -0.00008 -0.00013 0.00014 122 16 O 1S -0.00002 0.00002 -0.00020 0.00008 -0.00016 123 2S -0.00006 -0.00016 0.00044 -0.00005 0.00025 124 2PX -0.00056 0.00058 0.00119 0.00011 0.00083 125 2PY 0.00092 -0.00045 -0.00008 0.00003 -0.00017 126 2PZ 0.00023 -0.00047 0.00087 0.00018 0.00036 127 3S -0.00030 -0.00015 0.00078 -0.00052 0.00135 128 3PX -0.00045 0.00060 0.00080 -0.00002 0.00080 129 3PY 0.00083 -0.00042 -0.00043 0.00016 -0.00033 130 3PZ 0.00023 -0.00040 0.00053 0.00004 0.00021 131 4XX -0.00001 0.00000 0.00001 0.00002 0.00002 132 4YY -0.00002 -0.00001 0.00006 0.00004 -0.00002 133 4ZZ 0.00002 -0.00001 -0.00003 0.00004 -0.00011 134 4XY 0.00000 0.00002 -0.00001 0.00000 -0.00005 135 4XZ 0.00001 0.00000 -0.00007 0.00001 0.00002 136 4YZ 0.00003 -0.00001 -0.00007 -0.00002 -0.00001 137 17 C 1S 0.00006 -0.00005 -0.00032 -0.00017 0.00002 138 2S -0.00040 0.00013 0.00090 0.00034 0.00009 139 2PX -0.00037 0.00020 0.00050 0.00038 0.00004 140 2PY -0.00020 -0.00001 -0.00016 -0.00043 -0.00027 141 2PZ -0.00044 -0.00068 0.00086 -0.00032 0.00017 142 3S -0.00032 0.00017 0.00175 0.00052 0.00014 143 3PX -0.00010 -0.00023 -0.00087 0.00003 -0.00006 144 3PY 0.00013 0.00012 -0.00007 -0.00014 -0.00021 145 3PZ -0.00023 -0.00079 0.00133 -0.00025 0.00029 146 4XX -0.00001 -0.00006 -0.00011 -0.00001 0.00001 147 4YY 0.00001 -0.00006 -0.00001 0.00001 0.00000 148 4ZZ 0.00001 0.00012 0.00004 0.00000 -0.00002 149 4XY 0.00001 0.00007 0.00004 0.00000 0.00002 150 4XZ -0.00001 -0.00002 -0.00006 -0.00001 -0.00001 151 4YZ 0.00006 0.00009 0.00005 0.00005 0.00000 152 18 C 1S 0.00007 -0.00138 -0.00108 -0.00098 0.00012 153 2S -0.00080 0.00200 0.00213 0.00269 -0.00087 154 2PX -0.00173 0.00468 0.00319 0.00355 -0.00186 155 2PY 0.00086 -0.00198 -0.00183 -0.00114 0.00076 156 2PZ -0.00206 0.00454 0.00340 0.00539 -0.00117 157 3S -0.00186 0.00202 0.00285 0.00246 -0.00019 158 3PX -0.00082 0.00137 0.00168 0.00118 -0.00219 159 3PY -0.00030 -0.00029 -0.00145 -0.00065 0.00130 160 3PZ -0.00102 0.00136 0.00112 0.00217 0.00026 161 4XX -0.00005 0.00032 0.00003 -0.00015 -0.00021 162 4YY 0.00028 -0.00033 0.00004 -0.00003 0.00007 163 4ZZ -0.00016 -0.00001 -0.00016 -0.00006 0.00028 164 4XY -0.00014 -0.00006 -0.00008 -0.00013 -0.00002 165 4XZ -0.00014 0.00047 0.00007 0.00015 0.00013 166 4YZ -0.00006 -0.00001 -0.00011 -0.00014 -0.00004 167 19 H 1S -0.00002 0.00031 0.00035 0.00000 -0.00129 168 2S 0.00001 0.00064 -0.00021 0.00031 -0.00288 169 20 H 1S -0.00027 0.00005 0.00034 0.00002 -0.00002 170 2S -0.00005 0.00071 -0.00155 -0.00006 -0.00036 171 21 H 1S 0.00005 -0.00022 -0.00039 -0.00014 0.00001 172 2S 0.00006 -0.00072 -0.00139 -0.00041 0.00000 173 22 H 1S 0.00003 -0.00117 -0.00108 -0.00171 0.00091 174 2S -0.00047 -0.00135 -0.00228 -0.00196 0.00220 175 23 O 1S 0.00019 0.00040 0.00002 0.00021 0.00019 176 2S -0.00026 -0.00083 -0.00002 -0.00037 -0.00026 177 2PX -0.00090 -0.00189 -0.00032 -0.00062 -0.00034 178 2PY 0.00078 0.00133 0.00041 0.00088 -0.00018 179 2PZ -0.00142 -0.00296 -0.00005 0.00015 0.00050 180 3S -0.00022 -0.00094 0.00026 -0.00132 -0.00171 181 3PX -0.00059 -0.00139 -0.00037 -0.00074 -0.00066 182 3PY 0.00057 0.00101 0.00075 0.00054 -0.00034 183 3PZ -0.00082 -0.00251 -0.00038 -0.00025 0.00051 184 4XX -0.00006 0.00004 0.00009 0.00016 -0.00001 185 4YY 0.00008 0.00004 0.00005 0.00004 0.00006 186 4ZZ 0.00000 -0.00006 -0.00012 -0.00008 0.00010 187 4XY -0.00001 -0.00007 -0.00004 -0.00001 -0.00002 188 4XZ -0.00004 0.00003 -0.00002 0.00008 -0.00002 189 4YZ -0.00009 -0.00007 0.00004 0.00003 0.00000 31 32 33 34 35 31 3 C 1S 2.05406 32 2S -0.06258 0.32534 33 2PX -0.00039 -0.00017 0.34007 34 2PY 0.00233 -0.00356 -0.00096 0.42553 35 2PZ -0.00374 -0.00142 -0.00674 0.00758 0.40425 36 3S -0.17027 0.26242 0.01049 0.01757 0.01605 37 3PX -0.00020 -0.00018 0.23290 0.00112 0.00908 38 3PY -0.00359 0.02222 0.00220 0.13241 -0.01768 39 3PZ 0.00221 0.00728 0.00490 -0.00650 0.13442 40 4XX -0.01081 -0.01592 -0.00021 0.00009 -0.00046 41 4YY -0.01783 -0.00078 -0.00052 -0.01043 0.00499 42 4ZZ -0.01848 -0.00004 -0.00025 0.01751 -0.00144 43 4XY 0.00021 -0.00039 -0.01293 -0.00044 -0.00251 44 4XZ 0.00070 -0.00150 -0.00123 -0.00174 -0.00020 45 4YZ -0.00274 0.00537 -0.00264 0.00461 0.01772 46 4 C 1S 0.01208 -0.02370 -0.00451 -0.02675 0.05771 47 2S -0.01992 0.03815 0.01171 0.05820 -0.11695 48 2PX 0.00576 -0.01456 0.04913 -0.01393 0.02915 49 2PY 0.02852 -0.05678 -0.00984 -0.05449 0.11540 50 2PZ -0.06254 0.13189 0.02661 0.13570 -0.25901 51 3S -0.00773 0.02286 -0.00460 0.04247 -0.13381 52 3PX 0.00094 -0.00366 0.02221 -0.00696 0.01049 53 3PY 0.01241 -0.02635 0.00598 -0.01442 0.05341 54 3PZ -0.01427 0.03620 0.01055 0.06974 -0.10628 55 4XX 0.00257 -0.00584 -0.00278 -0.00254 0.00801 56 4YY 0.00124 -0.00245 0.00005 -0.00942 0.00166 57 4ZZ -0.00555 0.01013 0.00240 0.00902 -0.00269 58 4XY -0.00037 0.00084 -0.00436 -0.00024 -0.00126 59 4XZ 0.00089 -0.00176 0.01074 -0.00124 0.00231 60 4YZ 0.00437 -0.00853 -0.00134 0.00315 0.01115 61 5 C 1S -0.00296 0.00504 0.00838 0.00232 -0.00809 62 2S 0.00462 -0.01395 -0.02172 -0.00487 0.02162 63 2PX -0.00580 0.01524 -0.00278 0.00331 -0.02823 64 2PY 0.00096 -0.00386 -0.00264 0.00133 0.00305 65 2PZ 0.00974 -0.02591 -0.00688 -0.01011 0.02779 66 3S 0.01221 -0.01750 -0.06069 -0.00482 0.03201 67 3PX -0.00581 0.01139 -0.00100 -0.00483 -0.03091 68 3PY 0.00145 -0.00751 -0.02440 -0.00065 0.01338 69 3PZ 0.00943 -0.01451 0.00681 -0.01144 0.01194 70 4XX 0.00047 -0.00165 -0.00182 0.00036 0.00197 71 4YY 0.00026 -0.00107 -0.00300 -0.00133 0.00270 72 4ZZ -0.00197 0.00383 0.00449 0.00295 -0.00696 73 4XY -0.00018 0.00066 -0.00169 0.00136 -0.00225 74 4XZ 0.00095 -0.00238 -0.00348 -0.00248 0.00663 75 4YZ 0.00030 -0.00093 0.00050 -0.00017 0.00103 76 6 C 1S -0.00198 0.00368 0.01520 -0.00141 -0.00399 77 2S 0.00378 -0.00585 -0.03518 0.00397 0.00573 78 2PX -0.00417 0.00559 0.04440 -0.00911 -0.00469 79 2PY 0.00394 -0.00847 0.00935 -0.00780 0.01912 80 2PZ 0.00279 -0.00581 -0.04162 0.00911 0.00174 81 3S 0.00659 -0.01593 -0.08155 0.00662 0.02255 82 3PX -0.00285 0.00403 0.02516 -0.01148 -0.00103 83 3PY 0.00240 -0.00767 0.02357 -0.00397 0.01885 84 3PZ -0.00043 -0.00144 -0.01335 -0.00021 0.00572 85 4XX 0.00025 -0.00036 -0.00184 0.00180 -0.00033 86 4YY -0.00018 0.00031 -0.00229 -0.00130 0.00030 87 4ZZ -0.00020 0.00018 0.00487 0.00059 -0.00045 88 4XY -0.00018 0.00070 -0.00088 -0.00062 -0.00055 89 4XZ -0.00029 0.00062 -0.00107 -0.00102 -0.00008 90 4YZ 0.00004 -0.00048 0.00168 -0.00088 0.00080 91 7 H 1S -0.00771 0.01671 0.00119 -0.02933 -0.00105 92 2S -0.01005 0.02234 0.00028 -0.05317 -0.01017 93 8 H 1S 0.01309 -0.02606 0.00031 0.04355 -0.02037 94 2S 0.01516 -0.02458 0.00190 0.07816 -0.05434 95 9 H 1S -0.06286 0.11810 -0.01944 0.15522 0.21321 96 2S -0.01593 0.03044 -0.01744 0.13001 0.19315 97 10 H 1S 0.00942 -0.01912 -0.00177 -0.03353 0.02074 98 2S 0.00983 -0.01980 -0.00591 -0.06090 0.03618 99 11 H 1S -0.00787 0.01851 0.00612 0.01297 -0.02968 100 2S -0.01052 0.02756 0.03887 0.01826 -0.05731 101 12 H 1S -0.00054 0.00076 -0.00580 0.00309 -0.00436 102 2S -0.00100 0.00180 0.01908 0.00839 -0.00620 103 13 H 1S -0.00029 -0.00002 0.02260 -0.00137 0.00060 104 2S -0.00067 -0.00135 0.05189 -0.00254 0.00647 105 14 H 1S 0.00350 -0.00959 -0.01691 -0.00403 0.01204 106 2S 0.00386 -0.00934 0.00076 0.00171 0.02245 107 15 C 1S -0.00267 0.00406 -0.00403 0.00184 -0.00825 108 2S 0.00434 -0.01358 0.01187 -0.00478 0.02690 109 2PX 0.00695 -0.01557 0.00298 -0.00470 0.03230 110 2PY 0.00054 -0.00403 0.00008 0.00431 0.00166 111 2PZ 0.00983 -0.02512 -0.00309 -0.00907 0.03339 112 3S 0.01057 -0.00845 0.03936 -0.00172 0.02756 113 3PX 0.00496 -0.01421 0.01515 0.00529 0.03864 114 3PY 0.00112 -0.00773 0.01193 -0.00065 0.02033 115 3PZ 0.00915 -0.01021 0.00084 -0.00622 0.00532 116 4XX 0.00062 -0.00154 0.00156 -0.00036 0.00396 117 4YY 0.00018 -0.00100 0.00249 -0.00155 0.00325 118 4ZZ -0.00219 0.00369 -0.00303 0.00362 -0.00925 119 4XY 0.00028 -0.00077 -0.00140 -0.00133 0.00222 120 4XZ -0.00038 0.00137 -0.00159 0.00203 -0.00406 121 4YZ 0.00032 -0.00097 -0.00080 -0.00075 0.00137 122 16 O 1S -0.00059 0.00169 -0.00313 0.00101 -0.00317 123 2S 0.00159 -0.00252 0.00698 -0.00422 0.00408 124 2PX 0.00293 -0.01629 0.01825 -0.00479 0.01654 125 2PY -0.00121 0.00248 -0.00207 -0.00321 -0.00462 126 2PZ -0.00138 -0.01410 0.01095 -0.00334 0.00017 127 3S 0.00027 -0.01041 0.01886 0.00295 0.02775 128 3PX 0.00121 -0.01246 0.01198 -0.00063 0.01573 129 3PY -0.00089 0.00383 -0.01051 -0.00326 -0.00928 130 3PZ -0.00175 -0.00842 0.00581 -0.00274 -0.00227 131 4XX 0.00013 -0.00025 -0.00033 -0.00094 0.00022 132 4YY -0.00001 0.00041 0.00126 -0.00081 -0.00045 133 4ZZ -0.00032 0.00145 -0.00104 -0.00005 -0.00284 134 4XY -0.00013 0.00076 -0.00046 0.00032 -0.00107 135 4XZ -0.00013 -0.00011 -0.00169 0.00002 0.00017 136 4YZ 0.00003 0.00072 -0.00100 -0.00005 -0.00002 137 17 C 1S -0.00058 0.00150 -0.00727 -0.00128 0.00046 138 2S 0.00079 -0.00388 0.01945 0.00388 -0.00106 139 2PX 0.00039 -0.00330 0.01085 0.00423 -0.00345 140 2PY -0.00036 -0.00115 -0.00245 0.00042 -0.00250 141 2PZ 0.00330 -0.00749 0.02770 0.00129 0.00069 142 3S 0.00172 -0.00155 0.03697 0.00046 -0.00548 143 3PX 0.00180 -0.00002 -0.02130 -0.00266 -0.00291 144 3PY -0.00084 0.00116 -0.00088 0.00139 -0.00282 145 3PZ 0.00072 -0.00381 0.03593 -0.00174 -0.00066 146 4XX -0.00043 0.00014 -0.00258 -0.00049 0.00031 147 4YY -0.00018 0.00021 -0.00064 -0.00002 -0.00042 148 4ZZ 0.00028 -0.00009 0.00146 0.00041 -0.00026 149 4XY 0.00003 -0.00050 0.00042 -0.00007 0.00033 150 4XZ -0.00026 0.00021 -0.00161 0.00005 -0.00037 151 4YZ -0.00008 -0.00028 0.00066 -0.00001 -0.00004 152 18 C 1S -0.00172 0.00380 -0.01237 -0.00136 -0.00604 153 2S 0.00371 -0.00528 0.03262 0.00432 0.00968 154 2PX 0.00304 -0.00424 0.03901 0.00982 0.00711 155 2PY 0.00386 -0.00703 -0.01078 -0.00983 0.01728 156 2PZ 0.00373 -0.00580 0.04339 0.01043 0.00991 157 3S 0.00517 -0.01733 0.05037 0.00337 0.03968 158 3PX 0.00181 -0.00179 0.02561 0.01381 -0.00034 159 3PY 0.00241 -0.00773 -0.01902 -0.00444 0.01562 160 3PZ 0.00013 -0.00473 0.01341 0.00084 0.01355 161 4XX 0.00017 -0.00006 0.00097 0.00108 -0.00012 162 4YY -0.00015 0.00032 0.00204 -0.00157 0.00104 163 4ZZ -0.00005 -0.00006 -0.00385 0.00126 -0.00130 164 4XY 0.00028 -0.00069 -0.00096 0.00046 0.00059 165 4XZ 0.00042 -0.00084 0.00029 0.00149 0.00012 166 4YZ 0.00008 -0.00065 -0.00185 -0.00032 0.00055 167 19 H 1S -0.00707 0.01479 0.00155 0.01269 -0.02993 168 2S -0.00919 0.02213 -0.01452 0.01880 -0.06108 169 20 H 1S 0.00161 -0.00400 0.01175 0.00251 -0.00009 170 2S 0.00373 -0.00296 -0.03332 0.00574 0.00416 171 21 H 1S -0.00068 0.00109 -0.00979 -0.00234 0.00186 172 2S -0.00045 0.00120 -0.03137 -0.00592 0.00122 173 22 H 1S -0.00065 -0.00040 -0.01865 0.00038 -0.00336 174 2S -0.00074 -0.00260 -0.04168 0.00069 -0.00027 175 23 O 1S 0.00029 -0.00016 -0.00138 -0.00030 0.00029 176 2S -0.00034 0.00073 0.00209 -0.00178 -0.00065 177 2PX -0.00093 0.00236 0.00082 0.00190 -0.00158 178 2PY -0.00058 0.00065 0.00643 0.00424 -0.00366 179 2PZ -0.00133 0.00375 0.00206 0.00072 0.00087 180 3S -0.00249 0.00099 0.01350 0.01015 -0.00566 181 3PX -0.00087 0.00256 -0.00144 0.00415 -0.00405 182 3PY -0.00152 0.00078 0.01460 0.00533 -0.00252 183 3PZ -0.00195 0.00377 -0.00375 -0.00052 -0.00017 184 4XX 0.00030 0.00025 0.00066 -0.00060 -0.00011 185 4YY 0.00003 0.00026 0.00113 -0.00094 0.00009 186 4ZZ 0.00024 0.00017 -0.00223 -0.00098 -0.00038 187 4XY 0.00001 -0.00010 -0.00004 -0.00003 0.00018 188 4XZ 0.00000 0.00008 -0.00098 0.00011 -0.00013 189 4YZ -0.00014 0.00001 0.00075 0.00029 -0.00008 36 37 38 39 40 36 3S 0.26385 37 3PX 0.00569 0.16274 38 3PY 0.01225 0.00172 0.05350 39 3PZ -0.00332 0.00919 -0.00717 0.05306 40 4XX -0.01189 -0.00028 -0.00112 -0.00046 0.00092 41 4YY -0.00158 -0.00017 -0.00252 0.00168 0.00009 42 4ZZ 0.00171 0.00005 0.00460 -0.00035 0.00011 43 4XY -0.00066 -0.00930 -0.00023 -0.00124 0.00006 44 4XZ -0.00153 -0.00021 -0.00041 0.00003 0.00003 45 4YZ 0.00716 -0.00110 0.00024 0.00506 -0.00033 46 4 C 1S 0.01934 -0.00073 -0.00687 -0.00049 0.00128 47 2S 0.00140 0.00451 0.01158 -0.02392 -0.00268 48 2PX 0.00570 0.01015 -0.01401 0.00054 0.00206 49 2PY -0.08927 -0.00488 0.00185 0.04066 0.00210 50 2PZ 0.09901 0.00584 0.08194 -0.08944 -0.00496 51 3S -0.04954 0.00074 0.01172 -0.01203 -0.00199 52 3PX 0.00440 0.00665 -0.00651 -0.00058 0.00074 53 3PY -0.01568 0.00229 -0.00291 0.00905 0.00104 54 3PZ 0.02873 -0.00048 0.03610 -0.03818 -0.00102 55 4XX -0.00210 -0.00188 -0.00287 0.00210 0.00033 56 4YY -0.00639 -0.00001 -0.00177 0.00158 0.00009 57 4ZZ 0.01131 0.00180 0.00413 -0.00188 -0.00045 58 4XY 0.00011 -0.00226 0.00014 -0.00019 -0.00008 59 4XZ -0.00156 0.00835 -0.00063 0.00147 0.00003 60 4YZ -0.00713 -0.00044 -0.00067 0.00394 0.00036 61 5 C 1S 0.00901 0.00952 0.00183 -0.00721 -0.00088 62 2S -0.00867 -0.02070 -0.00937 0.00954 0.00126 63 2PX -0.00207 0.01103 0.02260 -0.00416 -0.00041 64 2PY 0.00845 -0.00673 0.00109 -0.00671 0.00001 65 2PZ -0.03470 -0.01282 -0.02824 0.02358 0.00261 66 3S 0.01161 -0.05245 -0.01870 0.00526 0.00185 67 3PX -0.00740 0.00693 0.01025 -0.00325 -0.00047 68 3PY -0.00633 -0.02004 0.00228 0.00039 0.00028 69 3PZ -0.01077 -0.00079 -0.01477 0.00706 0.00139 70 4XX -0.00160 -0.00105 -0.00151 0.00133 0.00007 71 4YY -0.00239 -0.00192 0.00002 0.00111 0.00006 72 4ZZ 0.00446 0.00303 0.00276 -0.00327 -0.00021 73 4XY -0.00050 -0.00108 0.00126 -0.00024 0.00001 74 4XZ -0.00253 -0.00167 -0.00092 0.00261 0.00013 75 4YZ -0.00130 0.00021 -0.00120 0.00093 0.00008 76 6 C 1S 0.00574 0.01162 -0.00115 -0.00156 -0.00039 77 2S -0.01766 -0.02665 0.00601 0.00485 0.00075 78 2PX 0.05046 0.03910 -0.01678 -0.01803 -0.00056 79 2PY -0.01855 0.00953 -0.00531 0.01344 0.00046 80 2PZ -0.01752 -0.03548 0.01764 -0.00066 0.00070 81 3S -0.04044 -0.05995 0.01232 0.00958 0.00129 82 3PX 0.02683 0.02141 -0.01115 -0.00804 -0.00043 83 3PY -0.01503 0.01914 0.00019 0.00999 0.00019 84 3PZ -0.00676 -0.01158 0.00652 0.00132 0.00023 85 4XX -0.00120 -0.00135 0.00186 -0.00013 0.00003 86 4YY 0.00099 -0.00164 -0.00130 0.00038 0.00003 87 4ZZ 0.00180 0.00368 -0.00059 -0.00087 -0.00009 88 4XY -0.00044 -0.00047 0.00035 0.00056 0.00000 89 4XZ 0.00162 -0.00057 -0.00041 -0.00032 0.00002 90 4YZ -0.00085 0.00119 -0.00119 0.00080 0.00004 91 7 H 1S 0.05170 0.00095 -0.03007 0.00048 -0.00013 92 2S 0.04736 0.00007 -0.03747 0.00031 -0.00031 93 8 H 1S -0.04563 -0.00126 0.02307 -0.00429 0.00119 94 2S -0.04135 -0.00121 0.03653 -0.01391 0.00164 95 9 H 1S 0.11661 -0.00522 0.04365 0.06875 -0.00603 96 2S 0.04573 -0.00446 0.02689 0.05896 -0.00215 97 10 H 1S -0.06063 -0.00147 0.00104 0.01658 0.00027 98 2S -0.05774 -0.00424 -0.00563 0.02117 0.00062 99 11 H 1S 0.02690 0.00525 0.02116 -0.01992 -0.00142 100 2S 0.03521 0.02685 0.02698 -0.03020 -0.00183 101 12 H 1S 0.01677 -0.00383 0.00279 -0.01096 0.00011 102 2S 0.01760 0.01402 0.00522 -0.01017 -0.00005 103 13 H 1S 0.00889 0.01845 -0.01013 -0.00094 -0.00024 104 2S 0.01180 0.03926 -0.01316 0.00028 -0.00044 105 14 H 1S -0.01757 -0.00978 -0.00311 0.01203 0.00118 106 2S -0.01914 0.00582 -0.00125 0.01651 0.00076 107 15 C 1S 0.00382 -0.00634 0.00062 -0.00530 -0.00050 108 2S -0.00141 0.01597 -0.01003 0.00977 0.00039 109 2PX -0.01484 0.01367 -0.01328 0.01938 -0.00070 110 2PY 0.01694 0.00632 0.00473 -0.01036 -0.00057 111 2PZ -0.03828 0.01053 -0.02798 0.02975 0.00021 112 3S 0.01984 0.03538 -0.01668 0.00676 0.00045 113 3PX 0.00753 0.01274 -0.00711 0.00767 0.00015 114 3PY -0.00702 0.01151 0.00448 0.00557 -0.00003 115 3PZ -0.01092 0.00481 -0.01073 0.00639 0.00018 116 4XX -0.00351 0.00163 -0.00147 0.00290 0.00006 117 4YY -0.00304 0.00144 0.00030 0.00186 0.00007 118 4ZZ 0.00662 -0.00295 0.00239 -0.00536 -0.00015 119 4XY 0.00004 -0.00059 -0.00114 0.00034 -0.00003 120 4XZ -0.00217 -0.00006 0.00074 0.00046 -0.00014 121 4YZ -0.00166 -0.00055 -0.00126 0.00113 0.00001 122 16 O 1S 0.00689 -0.00087 -0.00065 -0.00513 -0.00017 123 2S -0.01427 0.00235 0.00097 0.00998 0.00040 124 2PX 0.03307 0.00150 -0.01391 -0.01589 0.00153 125 2PY -0.01668 -0.00814 0.00854 0.00859 0.00014 126 2PZ 0.07793 -0.01503 -0.01487 -0.04245 0.00061 127 3S -0.02639 0.00790 0.00228 0.02172 0.00072 128 3PX 0.02886 -0.00122 -0.00924 -0.01317 0.00103 129 3PY -0.00793 -0.01224 0.00563 0.00283 0.00002 130 3PZ 0.05549 -0.01293 -0.00936 -0.03111 0.00045 131 4XX 0.00065 -0.00002 -0.00073 -0.00021 -0.00001 132 4YY 0.00073 0.00133 -0.00050 -0.00043 -0.00004 133 4ZZ 0.00152 -0.00091 0.00060 -0.00133 -0.00004 134 4XY -0.00112 0.00004 0.00090 0.00037 -0.00008 135 4XZ 0.00088 -0.00132 -0.00053 -0.00036 -0.00002 136 4YZ -0.00286 0.00000 0.00054 0.00157 -0.00004 137 17 C 1S -0.00014 -0.00518 0.00042 0.00049 -0.00035 138 2S 0.00531 0.01362 -0.00001 -0.00367 0.00024 139 2PX 0.00935 0.00870 0.00259 -0.00547 0.00043 140 2PY 0.01813 -0.00327 -0.00470 -0.01034 -0.00002 141 2PZ -0.01375 0.01901 -0.00050 0.00660 0.00147 142 3S 0.00641 0.02741 0.00013 -0.00406 0.00009 143 3PX 0.00716 -0.01518 -0.00051 -0.00526 0.00013 144 3PY 0.01085 -0.00248 0.00058 -0.00594 -0.00008 145 3PZ 0.00088 0.02240 -0.00144 -0.00108 0.00057 146 4XX 0.00133 -0.00222 -0.00048 -0.00090 -0.00001 147 4YY 0.00087 -0.00074 0.00014 -0.00052 -0.00006 148 4ZZ -0.00240 0.00174 0.00032 0.00142 0.00006 149 4XY 0.00283 -0.00032 -0.00103 -0.00120 0.00004 150 4XZ -0.00019 -0.00119 0.00001 -0.00002 0.00000 151 4YZ 0.00182 -0.00031 -0.00010 -0.00086 0.00002 152 18 C 1S 0.00480 -0.00916 -0.00103 -0.00403 -0.00013 153 2S -0.01756 0.02355 0.00822 0.00973 0.00049 154 2PX -0.02478 0.03154 0.01546 0.01374 0.00028 155 2PY -0.02561 -0.01173 -0.00565 0.01451 0.00071 156 2PZ -0.02212 0.03603 0.01907 0.00815 0.00040 157 3S -0.03808 0.03657 0.01400 0.02219 0.00091 158 3PX -0.01454 0.01969 0.01229 0.00544 0.00014 159 3PY -0.02107 -0.01568 0.00092 0.00931 0.00043 160 3PZ -0.00752 0.01299 0.00516 0.00501 0.00019 161 4XX -0.00025 0.00030 0.00136 -0.00013 0.00001 162 4YY 0.00101 0.00151 -0.00168 0.00083 0.00003 163 4ZZ 0.00105 -0.00260 0.00003 -0.00148 -0.00007 164 4XY -0.00084 -0.00047 -0.00032 0.00006 -0.00003 165 4XZ -0.00134 0.00033 0.00074 0.00041 0.00002 166 4YZ -0.00116 -0.00112 -0.00079 0.00061 -0.00001 167 19 H 1S 0.03739 -0.00348 0.01786 -0.02691 -0.00036 168 2S 0.04317 -0.01791 0.02281 -0.03938 -0.00062 169 20 H 1S -0.01028 0.01017 0.00054 0.00561 0.00091 170 2S -0.02086 -0.01892 0.00206 0.01177 0.00076 171 21 H 1S 0.00252 -0.00881 -0.00248 -0.00207 -0.00028 172 2S 0.00622 -0.02590 -0.00395 -0.00542 -0.00017 173 22 H 1S 0.00824 -0.01346 -0.00699 -0.00418 -0.00029 174 2S 0.00900 -0.02809 -0.00985 -0.00591 -0.00044 175 23 O 1S -0.00361 -0.00019 0.00078 0.00262 0.00013 176 2S 0.01026 -0.00019 -0.00282 -0.00671 -0.00053 177 2PX -0.00344 0.00312 0.00628 -0.00363 -0.00001 178 2PY 0.00299 0.00260 0.01043 -0.00165 -0.00006 179 2PZ -0.02277 0.00687 0.00855 0.00678 -0.00031 180 3S 0.00860 0.00446 0.00133 -0.00768 -0.00043 181 3PX -0.00683 0.00109 0.00602 -0.00115 -0.00006 182 3PY 0.00424 0.00818 0.00789 -0.00150 -0.00001 183 3PZ -0.01261 0.00052 0.00462 0.00308 -0.00030 184 4XX 0.00011 0.00067 0.00013 -0.00016 -0.00003 185 4YY 0.00093 0.00076 -0.00004 -0.00011 -0.00002 186 4ZZ -0.00015 -0.00133 -0.00055 0.00007 -0.00001 187 4XY -0.00090 -0.00005 0.00039 0.00022 0.00003 188 4XZ -0.00049 -0.00049 0.00040 0.00002 0.00000 189 4YZ -0.00054 0.00073 0.00046 0.00004 0.00000 41 42 43 44 45 41 4YY 0.00082 42 4ZZ -0.00047 0.00120 43 4XY 0.00000 -0.00002 0.00067 44 4XZ 0.00007 -0.00007 -0.00012 0.00030 45 4YZ 0.00002 0.00016 -0.00008 -0.00007 0.00173 46 4 C 1S 0.00111 -0.00452 -0.00045 0.00056 0.00440 47 2S -0.00273 0.00878 0.00078 -0.00124 -0.00817 48 2PX 0.00008 -0.00181 0.00479 -0.00974 0.00138 49 2PY 0.01097 -0.00900 0.00008 0.00128 -0.00327 50 2PZ -0.00394 0.00163 0.00118 -0.00136 -0.01054 51 3S -0.00205 0.00896 0.00056 -0.00002 -0.00980 52 3PX 0.00017 -0.00062 0.00224 -0.00395 0.00042 53 3PY 0.00402 -0.00368 0.00006 0.00002 -0.00114 54 3PZ -0.00214 0.00076 0.00081 -0.00086 -0.00515 55 4XX -0.00016 -0.00003 0.00008 0.00000 0.00048 56 4YY 0.00073 -0.00070 0.00002 0.00007 -0.00042 57 4ZZ -0.00035 0.00032 -0.00014 -0.00003 0.00029 58 4XY 0.00000 0.00005 0.00001 0.00033 0.00000 59 4XZ 0.00002 0.00003 -0.00064 0.00028 -0.00001 60 4YZ 0.00002 0.00022 -0.00003 0.00003 0.00035 61 5 C 1S 0.00032 -0.00071 -0.00095 0.00101 -0.00038 62 2S -0.00110 0.00081 0.00180 -0.00240 0.00104 63 2PX 0.00178 -0.00425 -0.00353 0.00638 -0.00196 64 2PY -0.00070 0.00124 0.00189 -0.00108 0.00110 65 2PZ -0.00216 0.00169 0.00269 -0.00443 0.00135 66 3S -0.00248 0.00049 0.00398 -0.00346 0.00183 67 3PX 0.00090 -0.00158 -0.00191 0.00347 -0.00200 68 3PY 0.00032 0.00002 0.00169 -0.00058 0.00139 69 3PZ -0.00097 -0.00001 0.00107 -0.00220 0.00032 70 4XX -0.00019 0.00035 0.00008 -0.00001 0.00015 71 4YY 0.00028 -0.00024 0.00005 0.00006 -0.00005 72 4ZZ -0.00004 -0.00003 -0.00018 0.00013 -0.00025 73 4XY -0.00013 -0.00003 -0.00009 0.00016 0.00003 74 4XZ 0.00016 -0.00024 -0.00005 0.00024 0.00026 75 4YZ 0.00001 0.00001 0.00011 -0.00014 0.00000 76 6 C 1S -0.00017 0.00010 -0.00025 0.00016 0.00009 77 2S 0.00036 -0.00015 0.00070 -0.00023 -0.00063 78 2PX -0.00002 0.00023 0.00018 0.00034 0.00078 79 2PY 0.00127 -0.00160 -0.00129 -0.00002 0.00025 80 2PZ -0.00050 0.00021 0.00022 -0.00068 -0.00094 81 3S 0.00190 -0.00135 0.00239 -0.00041 -0.00112 82 3PX 0.00008 0.00006 0.00013 0.00005 0.00112 83 3PY 0.00156 -0.00140 -0.00168 0.00050 0.00038 84 3PZ -0.00013 -0.00005 -0.00041 -0.00021 -0.00022 85 4XX -0.00004 0.00007 0.00009 0.00002 -0.00008 86 4YY -0.00007 -0.00003 0.00010 -0.00005 -0.00010 87 4ZZ 0.00007 0.00002 -0.00016 0.00005 0.00025 88 4XY 0.00005 -0.00016 -0.00012 0.00018 -0.00019 89 4XZ -0.00008 0.00002 0.00015 -0.00001 -0.00024 90 4YZ -0.00003 0.00004 0.00004 -0.00009 0.00010 91 7 H 1S -0.00110 -0.00082 0.00015 0.00002 -0.00193 92 2S -0.00101 -0.00126 0.00036 -0.00009 -0.00255 93 8 H 1S 0.00117 0.00166 0.00081 -0.00007 -0.00921 94 2S -0.00171 0.00329 0.00081 -0.00015 -0.00957 95 9 H 1S -0.00130 0.00630 -0.00114 -0.00131 0.01477 96 2S -0.00108 0.00550 -0.00099 -0.00089 0.01362 97 10 H 1S 0.00662 -0.00361 0.00034 0.00051 -0.00569 98 2S 0.00681 -0.00586 0.00022 0.00073 -0.00342 99 11 H 1S 0.00035 -0.00049 -0.00107 0.00177 -0.00110 100 2S 0.00007 -0.00064 -0.00223 0.00181 -0.00259 101 12 H 1S -0.00042 0.00067 0.00097 -0.00033 -0.00045 102 2S -0.00072 0.00102 0.00024 -0.00028 -0.00083 103 13 H 1S 0.00022 0.00034 0.00003 0.00012 0.00131 104 2S 0.00020 0.00043 -0.00139 0.00007 0.00266 105 14 H 1S -0.00052 -0.00068 0.00000 0.00098 0.00070 106 2S -0.00030 -0.00014 -0.00132 0.00179 0.00133 107 15 C 1S 0.00007 -0.00138 0.00108 -0.00098 -0.00012 108 2S -0.00080 0.00200 -0.00213 0.00269 0.00087 109 2PX -0.00173 0.00468 -0.00319 0.00355 0.00185 110 2PY -0.00086 0.00198 -0.00183 0.00114 0.00076 111 2PZ -0.00206 0.00454 -0.00340 0.00539 0.00117 112 3S -0.00186 0.00202 -0.00285 0.00246 0.00019 113 3PX -0.00082 0.00137 -0.00168 0.00118 0.00219 114 3PY 0.00030 0.00029 -0.00145 0.00065 0.00130 115 3PZ -0.00102 0.00136 -0.00112 0.00217 -0.00026 116 4XX -0.00005 0.00032 -0.00003 -0.00015 0.00021 117 4YY 0.00028 -0.00033 -0.00004 -0.00003 -0.00007 118 4ZZ -0.00016 -0.00001 0.00016 -0.00006 -0.00028 119 4XY 0.00014 0.00006 -0.00008 0.00013 -0.00002 120 4XZ -0.00014 0.00047 -0.00007 0.00015 -0.00013 121 4YZ 0.00006 0.00001 -0.00011 0.00014 -0.00004 122 16 O 1S 0.00019 0.00040 -0.00002 0.00021 -0.00019 123 2S -0.00026 -0.00083 0.00002 -0.00037 0.00026 124 2PX -0.00090 -0.00188 0.00032 -0.00062 0.00034 125 2PY -0.00078 -0.00133 0.00041 -0.00088 -0.00018 126 2PZ -0.00142 -0.00296 0.00005 0.00015 -0.00050 127 3S -0.00022 -0.00094 -0.00026 -0.00132 0.00171 128 3PX -0.00059 -0.00139 0.00037 -0.00074 0.00066 129 3PY -0.00057 -0.00101 0.00075 -0.00054 -0.00034 130 3PZ -0.00082 -0.00251 0.00038 -0.00025 -0.00051 131 4XX -0.00006 0.00004 -0.00009 0.00016 0.00001 132 4YY 0.00008 0.00004 -0.00005 0.00004 -0.00006 133 4ZZ 0.00000 -0.00006 0.00012 -0.00008 -0.00010 134 4XY 0.00001 0.00007 -0.00004 0.00001 -0.00002 135 4XZ -0.00004 0.00003 0.00002 0.00008 0.00002 136 4YZ 0.00009 0.00007 0.00004 -0.00003 0.00000 137 17 C 1S 0.00006 -0.00005 0.00032 -0.00017 -0.00002 138 2S -0.00040 0.00013 -0.00090 0.00034 -0.00009 139 2PX -0.00037 0.00020 -0.00050 0.00038 -0.00004 140 2PY 0.00020 0.00001 -0.00016 0.00043 -0.00027 141 2PZ -0.00044 -0.00068 -0.00086 -0.00032 -0.00017 142 3S -0.00032 0.00017 -0.00175 0.00052 -0.00014 143 3PX -0.00010 -0.00023 0.00087 0.00003 0.00006 144 3PY -0.00013 -0.00012 -0.00007 0.00014 -0.00021 145 3PZ -0.00023 -0.00079 -0.00133 -0.00025 -0.00029 146 4XX -0.00001 -0.00006 0.00011 -0.00001 -0.00001 147 4YY 0.00001 -0.00006 0.00001 0.00001 0.00000 148 4ZZ 0.00001 0.00012 -0.00004 0.00000 0.00002 149 4XY -0.00001 -0.00007 0.00004 0.00000 0.00002 150 4XZ -0.00001 -0.00002 0.00006 -0.00001 0.00001 151 4YZ -0.00006 -0.00009 0.00005 -0.00005 0.00000 152 18 C 1S -0.00003 0.00028 0.00008 -0.00018 0.00010 153 2S 0.00026 -0.00036 -0.00033 0.00009 -0.00095 154 2PX 0.00002 0.00030 -0.00025 0.00050 -0.00096 155 2PY 0.00149 -0.00190 0.00094 0.00015 0.00032 156 2PZ -0.00031 0.00060 0.00011 0.00053 -0.00116 157 3S 0.00172 -0.00166 -0.00162 0.00082 -0.00060 158 3PX -0.00033 0.00038 -0.00080 0.00034 -0.00154 159 3PY 0.00145 -0.00156 0.00092 -0.00005 0.00086 160 3PZ -0.00005 0.00022 -0.00019 0.00071 0.00032 161 4XX -0.00008 0.00007 -0.00007 -0.00002 -0.00015 162 4YY -0.00003 -0.00003 -0.00009 0.00005 -0.00011 163 4ZZ 0.00007 0.00000 0.00011 -0.00005 0.00033 164 4XY -0.00003 0.00014 -0.00011 0.00008 0.00018 165 4XZ 0.00005 0.00003 0.00009 0.00000 0.00017 166 4YZ -0.00005 0.00013 -0.00008 0.00013 0.00014 167 19 H 1S 0.00003 -0.00117 0.00108 -0.00171 -0.00091 168 2S -0.00047 -0.00135 0.00228 -0.00196 -0.00220 169 20 H 1S -0.00027 0.00005 -0.00034 0.00002 0.00002 170 2S -0.00005 0.00071 0.00155 -0.00006 0.00036 171 21 H 1S 0.00005 -0.00022 0.00039 -0.00014 -0.00001 172 2S 0.00006 -0.00072 0.00139 -0.00041 0.00000 173 22 H 1S -0.00002 0.00031 -0.00035 0.00000 0.00129 174 2S 0.00001 0.00064 0.00021 0.00031 0.00288 175 23 O 1S -0.00002 0.00002 0.00020 0.00008 0.00016 176 2S -0.00006 -0.00016 -0.00044 -0.00005 -0.00025 177 2PX -0.00056 0.00058 -0.00119 0.00011 -0.00083 178 2PY -0.00092 0.00045 -0.00008 -0.00003 -0.00017 179 2PZ 0.00023 -0.00047 -0.00087 0.00018 -0.00036 180 3S -0.00030 -0.00015 -0.00078 -0.00052 -0.00135 181 3PX -0.00045 0.00060 -0.00080 -0.00002 -0.00080 182 3PY -0.00083 0.00042 -0.00043 -0.00016 -0.00033 183 3PZ 0.00023 -0.00040 -0.00053 0.00004 -0.00021 184 4XX -0.00001 0.00000 -0.00001 0.00002 -0.00002 185 4YY -0.00002 -0.00001 -0.00006 0.00004 0.00002 186 4ZZ 0.00002 -0.00001 0.00003 0.00004 0.00011 187 4XY 0.00000 -0.00002 -0.00001 0.00000 -0.00005 188 4XZ 0.00001 0.00000 0.00007 0.00001 -0.00002 189 4YZ -0.00003 0.00001 -0.00007 0.00002 -0.00001 46 47 48 49 50 46 4 C 1S 2.05287 47 2S -0.05127 0.30939 48 2PX 0.00236 0.00062 0.38701 49 2PY -0.00449 0.00128 -0.00047 0.40667 50 2PZ -0.00005 0.00056 -0.00033 -0.00105 0.38861 51 3S -0.21889 0.29921 -0.05763 -0.00231 -0.00534 52 3PX -0.00110 0.00719 0.16113 0.00394 0.00074 53 3PY 0.01831 -0.00233 0.02522 0.16214 -0.00012 54 3PZ 0.00427 -0.00732 0.01662 -0.00049 0.16701 55 4XX -0.01354 -0.00754 0.00292 -0.00802 -0.01099 56 4YY -0.01745 0.00096 0.00006 0.02250 0.00137 57 4ZZ -0.01390 -0.00638 -0.00272 -0.01039 0.00980 58 4XY -0.00006 -0.00023 -0.01091 -0.00070 -0.00014 59 4XZ -0.00012 0.00019 -0.01210 -0.00014 -0.00398 60 4YZ -0.00015 0.00042 0.00019 0.00201 -0.01278 61 5 C 1S 0.00984 -0.01682 -0.05278 0.02172 0.02515 62 2S -0.01894 0.02730 0.10315 -0.03963 -0.05201 63 2PX 0.05107 -0.10816 -0.23081 0.08777 0.11298 64 2PY -0.01800 0.03974 0.09791 -0.02489 -0.04669 65 2PZ -0.02383 0.04990 0.11342 -0.04218 -0.04651 66 3S 0.01963 -0.00207 0.14698 -0.07539 -0.05528 67 3PX 0.00547 -0.02908 -0.13056 0.03976 0.05470 68 3PY -0.00353 0.00581 0.05132 0.00453 -0.02484 69 3PZ -0.00149 0.01060 0.06337 -0.01738 -0.01606 70 4XX -0.00376 0.00695 -0.00073 -0.00584 -0.00835 71 4YY 0.00089 -0.00249 -0.00351 0.00943 0.00172 72 4ZZ 0.00070 -0.00192 -0.00184 -0.00029 0.00934 73 4XY 0.00316 -0.00585 -0.00674 -0.00430 0.00408 74 4XZ 0.00317 -0.00646 -0.00812 0.00373 -0.00420 75 4YZ -0.00147 0.00266 0.00414 0.00225 -0.00045 76 6 C 1S -0.00206 0.00509 0.00403 -0.00977 -0.00337 77 2S 0.00472 -0.00992 -0.01306 0.01816 0.00945 78 2PX -0.00403 0.01724 0.01368 -0.00979 -0.01179 79 2PY 0.00831 -0.02515 -0.03333 0.03519 0.01341 80 2PZ 0.00149 -0.00747 -0.00588 0.00380 0.00398 81 3S -0.00171 -0.01941 -0.00496 0.08035 0.01900 82 3PX -0.00029 0.01112 0.01167 -0.00964 -0.01429 83 3PY 0.00432 -0.01767 -0.03120 0.04834 0.00873 84 3PZ 0.00018 -0.00438 -0.00679 0.00321 -0.00429 85 4XX -0.00002 -0.00044 -0.00030 0.00039 0.00092 86 4YY -0.00049 0.00063 0.00143 -0.00138 -0.00070 87 4ZZ -0.00022 0.00075 0.00003 -0.00035 -0.00072 88 4XY 0.00118 -0.00265 -0.00703 0.00367 0.00346 89 4XZ -0.00027 0.00095 0.00111 -0.00069 -0.00008 90 4YZ -0.00058 0.00129 0.00314 -0.00185 -0.00176 91 7 H 1S -0.00257 0.00865 0.00028 -0.00774 -0.00082 92 2S -0.00316 0.01438 0.00449 -0.02098 -0.00479 93 8 H 1S -0.00730 0.01751 -0.00353 -0.01893 0.03768 94 2S -0.01092 0.02190 -0.00867 -0.03351 0.07412 95 9 H 1S 0.01132 -0.02504 0.00378 0.00026 -0.05142 96 2S 0.01514 -0.02640 0.01028 -0.00262 -0.09651 97 10 H 1S -0.05568 0.10500 -0.00402 0.26762 0.00968 98 2S -0.01408 0.02593 -0.00382 0.23745 0.01211 99 11 H 1S 0.00730 -0.01899 -0.02085 0.00088 0.02956 100 2S 0.01043 -0.02218 -0.03499 0.00218 0.06839 101 12 H 1S -0.00292 0.01046 0.01779 -0.00839 -0.00530 102 2S -0.00462 0.01259 0.02223 -0.01769 -0.00383 103 13 H 1S -0.00238 0.00988 0.01359 -0.00795 -0.01069 104 2S -0.00333 0.01117 0.01478 -0.01722 -0.02349 105 14 H 1S 0.00732 -0.01996 -0.03461 0.00026 -0.00294 106 2S 0.00922 -0.02133 -0.07111 0.00029 -0.01328 107 15 C 1S 0.01029 -0.02048 0.05013 0.02211 0.03526 108 2S -0.02093 0.03191 -0.10707 -0.04298 -0.07887 109 2PX -0.04312 0.08541 -0.15909 -0.08362 -0.14376 110 2PY -0.02039 0.04398 -0.09617 -0.02695 -0.06836 111 2PZ -0.03920 0.07707 -0.15689 -0.06166 -0.10559 112 3S 0.01710 0.01495 -0.09754 -0.06580 -0.06285 113 3PX 0.00078 0.00924 -0.04112 -0.03294 -0.06564 114 3PY -0.00518 0.00703 -0.04375 0.00615 -0.03822 115 3PZ -0.00271 0.02340 -0.05740 -0.02472 -0.02987 116 4XX -0.00297 0.00543 0.00578 -0.00423 -0.00844 117 4YY 0.00115 -0.00334 0.00376 0.01004 0.00303 118 4ZZ -0.00016 -0.00031 -0.00134 -0.00153 0.01026 119 4XY -0.00289 0.00526 -0.00529 0.00421 -0.00531 120 4XZ -0.00496 0.00908 -0.01054 -0.00574 -0.00345 121 4YZ -0.00204 0.00354 -0.00388 0.00386 -0.00188 122 16 O 1S -0.00205 0.00609 -0.01173 0.00113 0.00027 123 2S 0.00418 -0.01153 0.02546 -0.00279 0.00093 124 2PX 0.01852 -0.03228 0.07331 0.01226 0.02171 125 2PY 0.00528 -0.01377 0.01372 -0.00550 0.01178 126 2PZ 0.01849 -0.02488 0.05042 0.01836 0.02682 127 3S 0.00726 -0.02418 0.06514 -0.00590 -0.01250 128 3PX 0.01385 -0.02671 0.06280 0.00827 0.01236 129 3PY 0.00438 -0.01002 0.00862 -0.00407 0.01401 130 3PZ 0.01661 -0.02439 0.04827 0.01983 0.03017 131 4XX -0.00084 0.00128 -0.00580 -0.00153 -0.00224 132 4YY -0.00073 0.00153 -0.00064 0.00136 -0.00006 133 4ZZ 0.00015 0.00004 0.00115 0.00033 0.00300 134 4XY -0.00071 0.00164 -0.00371 -0.00065 -0.00109 135 4XZ -0.00009 0.00070 -0.00167 -0.00016 -0.00034 136 4YZ -0.00043 0.00048 -0.00079 0.00042 0.00003 137 17 C 1S 0.00076 -0.00184 0.00367 0.00039 0.00247 138 2S -0.00158 0.00611 -0.00966 -0.00230 -0.00643 139 2PX -0.00233 0.00705 -0.00943 -0.00153 -0.00816 140 2PY -0.00063 0.00323 -0.00952 0.00501 -0.00071 141 2PZ 0.00198 -0.00566 0.01052 0.00246 0.00452 142 3S -0.00409 0.00732 -0.02307 -0.00522 -0.00674 143 3PX -0.00059 0.00011 0.00040 0.00040 -0.00294 144 3PY 0.00051 -0.00102 -0.00721 0.00096 0.00253 145 3PZ 0.00372 -0.00725 0.01704 0.00445 0.00986 146 4XX 0.00076 -0.00107 0.00266 0.00040 0.00142 147 4YY 0.00030 -0.00037 0.00001 0.00022 0.00051 148 4ZZ -0.00083 0.00125 -0.00251 -0.00082 -0.00135 149 4XY 0.00056 -0.00095 0.00272 0.00082 0.00093 150 4XZ 0.00004 -0.00007 -0.00027 -0.00039 0.00027 151 4YZ 0.00070 -0.00125 0.00253 0.00029 0.00137 152 18 C 1S -0.00257 0.00655 -0.00631 -0.01007 -0.00531 153 2S 0.00651 -0.01233 0.02010 0.02028 0.01765 154 2PX 0.00195 -0.00968 0.00146 0.00681 0.00973 155 2PY 0.01071 -0.02880 0.03243 0.03759 0.02383 156 2PZ 0.00326 -0.00853 0.01323 0.00555 0.01014 157 3S -0.00127 -0.02746 0.00892 0.07568 0.01166 158 3PX -0.00071 -0.00361 -0.00675 0.00369 0.01480 159 3PY 0.00497 -0.01937 0.01840 0.04425 0.01094 160 3PZ -0.00146 -0.00674 -0.00629 0.00137 -0.00972 161 4XX -0.00035 0.00011 -0.00128 -0.00027 0.00022 162 4YY -0.00039 0.00043 -0.00090 -0.00093 -0.00087 163 4ZZ -0.00009 0.00044 0.00064 -0.00008 -0.00045 164 4XY -0.00084 0.00169 -0.00446 -0.00335 -0.00394 165 4XZ 0.00019 -0.00095 0.00070 0.00077 0.00057 166 4YZ -0.00102 0.00187 -0.00492 -0.00273 -0.00361 167 19 H 1S 0.01124 -0.02261 0.02462 0.00196 0.03820 168 2S 0.01507 -0.02572 0.04625 0.00046 0.07928 169 20 H 1S -0.00230 0.00335 -0.00617 -0.00199 -0.00542 170 2S -0.00519 0.00678 -0.01224 -0.00421 -0.01377 171 21 H 1S 0.00268 -0.00436 0.00953 0.00150 0.00537 172 2S 0.00554 -0.01014 0.02486 0.00501 0.01051 173 22 H 1S -0.00381 0.01036 -0.01632 -0.00966 -0.01597 174 2S -0.00531 0.01209 -0.02626 -0.01970 -0.03159 175 23 O 1S -0.00019 -0.00063 0.00088 0.00069 -0.00075 176 2S -0.00042 0.00210 -0.00663 -0.00326 -0.00177 177 2PX -0.00174 0.00991 -0.01396 -0.00870 -0.00728 178 2PY -0.00137 0.00523 -0.00600 -0.00925 -0.00688 179 2PZ 0.00274 -0.00225 0.00299 0.00720 0.00732 180 3S 0.00409 -0.00195 0.00591 -0.00196 0.01874 181 3PX -0.00128 0.00885 -0.01079 -0.00874 -0.00241 182 3PY -0.00041 0.00396 -0.00083 -0.00946 -0.00321 183 3PZ 0.00222 -0.00091 0.00304 0.00616 0.00556 184 4XX 0.00008 0.00005 -0.00031 -0.00053 -0.00023 185 4YY -0.00025 0.00030 -0.00125 -0.00036 -0.00117 186 4ZZ -0.00046 0.00048 -0.00230 -0.00092 -0.00165 187 4XY 0.00032 -0.00033 0.00086 0.00077 0.00070 188 4XZ 0.00008 -0.00012 0.00044 0.00030 0.00034 189 4YZ -0.00006 0.00035 -0.00075 -0.00052 -0.00039 51 52 53 54 55 51 3S 0.38381 52 3PX -0.01858 0.07436 53 3PY -0.03825 0.01390 0.08485 54 3PZ -0.02481 0.00567 0.00544 0.08205 55 4XX -0.00823 0.00105 -0.00222 -0.00372 0.00138 56 4YY 0.00386 0.00029 0.00796 0.00044 -0.00062 57 4ZZ -0.00633 -0.00127 -0.00352 0.00368 -0.00001 58 4XY 0.00151 -0.00384 -0.00122 -0.00044 -0.00003 59 4XZ 0.00126 -0.00441 -0.00037 -0.00213 0.00001 60 4YZ 0.00067 -0.00004 0.00079 -0.00449 0.00029 61 5 C 1S 0.00319 -0.00987 0.00789 0.00315 -0.00425 62 2S 0.00526 0.02656 -0.01481 -0.01100 0.00743 63 2PX -0.08129 -0.09542 0.01769 0.04386 0.00192 64 2PY 0.01410 0.05207 -0.00744 -0.02312 0.00619 65 2PZ 0.04393 0.05575 -0.01456 -0.00998 0.00752 66 3S -0.05117 0.03883 -0.01477 -0.00220 0.00960 67 3PX -0.00172 -0.05197 0.00080 0.01732 0.00013 68 3PY -0.00670 0.02567 0.00100 -0.01048 0.00331 69 3PZ -0.00549 0.02991 0.00028 0.00042 0.00392 70 4XX 0.00715 0.00043 -0.00257 -0.00363 0.00046 71 4YY -0.00147 -0.00150 0.00379 0.00075 -0.00041 72 4ZZ -0.00318 -0.00078 0.00021 0.00354 -0.00024 73 4XY -0.00439 -0.00333 -0.00308 0.00217 0.00029 74 4XZ -0.00524 -0.00339 0.00068 -0.00167 0.00048 75 4YZ 0.00204 0.00254 0.00142 0.00056 0.00014 76 6 C 1S 0.00173 0.00369 -0.00440 -0.00236 0.00029 77 2S -0.00413 -0.00921 0.00843 0.00522 -0.00083 78 2PX -0.00596 0.01803 0.02319 -0.01882 0.00051 79 2PY -0.01513 -0.03091 0.00975 0.01366 -0.00279 80 2PZ 0.00279 -0.01773 -0.01177 -0.00822 -0.00038 81 3S -0.01425 -0.00456 0.03342 0.01376 -0.00167 82 3PX -0.00014 0.01122 0.00732 -0.01475 0.00000 83 3PY -0.00931 -0.01957 0.01554 0.00518 -0.00229 84 3PZ 0.00042 -0.01050 -0.00313 -0.00708 0.00004 85 4XX 0.00010 0.00016 -0.00079 -0.00021 -0.00005 86 4YY 0.00024 -0.00044 -0.00031 0.00039 0.00018 87 4ZZ -0.00055 0.00107 0.00112 -0.00050 0.00006 88 4XY -0.00132 -0.00331 0.00053 0.00184 0.00002 89 4XZ 0.00051 0.00082 0.00049 -0.00048 0.00001 90 4YZ 0.00105 0.00214 -0.00053 -0.00028 0.00025 91 7 H 1S 0.00173 -0.00214 0.01182 0.00270 0.00034 92 2S 0.01251 0.00031 0.00302 0.00199 -0.00018 93 8 H 1S 0.03030 -0.00225 -0.00553 0.03026 0.00002 94 2S 0.03586 -0.00438 -0.01518 0.04402 -0.00093 95 9 H 1S -0.04547 0.00111 0.00451 -0.02476 0.00184 96 2S -0.04330 0.00386 0.00476 -0.04080 0.00378 97 10 H 1S 0.10887 0.00312 0.10168 0.00127 -0.00861 98 2S 0.03446 -0.00065 0.08457 0.00574 -0.00702 99 11 H 1S -0.02927 -0.01787 -0.00087 0.00919 -0.00097 100 2S -0.03365 -0.01936 0.00264 0.02359 -0.00340 101 12 H 1S 0.00143 0.01128 0.00677 -0.01395 0.00007 102 2S 0.00511 0.01365 0.00004 -0.01216 -0.00029 103 13 H 1S 0.00043 0.01841 0.00866 -0.00075 0.00118 104 2S -0.00022 0.01733 0.00507 -0.00778 0.00196 105 14 H 1S -0.01855 -0.01455 -0.00889 0.00359 0.00802 106 2S -0.00835 -0.02617 -0.01134 -0.00457 0.00562 107 15 C 1S 0.00816 0.00428 0.00228 0.00981 -0.00255 108 2S 0.00627 -0.02489 -0.01087 -0.02487 0.00453 109 2PX 0.09466 -0.07345 -0.04275 -0.06243 -0.00217 110 2PY 0.03793 -0.04638 -0.00531 -0.05078 0.00388 111 2PZ 0.12234 -0.06611 -0.04309 -0.05184 0.00543 112 3S -0.02791 -0.01353 -0.00574 -0.01375 0.00474 113 3PX -0.01902 -0.01841 -0.00187 -0.02100 0.00145 114 3PY 0.00819 -0.02445 -0.00136 -0.02452 0.00151 115 3PZ 0.02860 -0.02184 -0.01108 -0.01352 0.00242 116 4XX 0.01331 0.00249 -0.00423 -0.00605 0.00041 117 4YY -0.00377 0.00106 0.00345 0.00257 -0.00045 118 4ZZ -0.00709 -0.00081 0.00242 0.00503 -0.00019 119 4XY 0.00495 -0.00155 0.00288 -0.00320 -0.00022 120 4XZ 0.01545 -0.00445 -0.00542 -0.00295 -0.00050 121 4YZ 0.00476 -0.00283 0.00116 -0.00045 0.00005 122 16 O 1S -0.00460 0.00270 0.00973 -0.00274 -0.00109 123 2S 0.01391 -0.00347 -0.02100 0.00413 0.00238 124 2PX -0.13192 0.04052 0.04898 0.02882 0.01130 125 2PY -0.04193 -0.02891 -0.02284 0.03421 -0.00106 126 2PZ -0.22225 0.01030 0.09074 0.05942 0.00270 127 3S 0.00226 -0.00037 -0.02952 0.00871 0.00202 128 3PX -0.10469 0.03071 0.03841 0.02048 0.00707 129 3PY -0.03051 -0.01915 -0.01442 0.02558 -0.00114 130 3PZ -0.16704 0.01262 0.06751 0.04857 0.00235 131 4XX -0.00142 -0.00202 0.00028 -0.00039 0.00043 132 4YY 0.00400 0.00184 0.00144 -0.00221 -0.00009 133 4ZZ -0.00092 0.00066 0.00031 0.00111 -0.00021 134 4XY 0.00490 -0.00282 -0.00208 -0.00115 -0.00043 135 4XZ -0.00136 -0.00104 0.00098 0.00030 0.00003 136 4YZ 0.00711 -0.00003 -0.00279 -0.00130 -0.00015 137 17 C 1S -0.00282 -0.00001 -0.00109 0.00214 0.00010 138 2S 0.00107 0.00021 0.00578 -0.00781 -0.00013 139 2PX 0.01487 0.00157 0.00342 -0.01813 -0.00123 140 2PY -0.00953 0.00392 0.01592 -0.00213 -0.00116 141 2PZ 0.00624 0.00674 -0.01359 0.00431 -0.00004 142 3S 0.00579 -0.00551 0.00363 -0.00974 -0.00064 143 3PX -0.00541 0.00135 0.00644 -0.00491 -0.00004 144 3PY -0.01704 -0.00281 0.00646 0.00283 -0.00069 145 3PZ -0.02450 0.00723 0.00660 0.01094 0.00047 146 4XX -0.00678 0.00138 0.00297 0.00202 0.00046 147 4YY -0.00292 -0.00099 0.00099 0.00154 -0.00023 148 4ZZ 0.00989 -0.00031 -0.00444 -0.00322 -0.00019 149 4XY -0.00426 0.00182 0.00232 0.00094 0.00019 150 4XZ -0.00116 -0.00053 -0.00030 0.00114 -0.00001 151 4YZ -0.00658 0.00037 0.00121 0.00188 0.00017 152 18 C 1S 0.00388 -0.00331 -0.00257 -0.00487 0.00035 153 2S -0.01551 0.01226 0.00872 0.01183 -0.00120 154 2PX 0.00542 0.00863 -0.01244 0.00820 -0.00191 155 2PY -0.04238 0.02296 0.00767 0.03651 -0.00229 156 2PZ -0.02486 0.02777 -0.00753 0.00367 -0.00125 157 3S -0.02547 -0.00126 0.02379 0.01170 -0.00172 158 3PX -0.00069 -0.00225 -0.00128 0.01069 -0.00106 159 3PY -0.02407 0.00637 0.01102 0.01624 -0.00138 160 3PZ -0.01534 0.00642 -0.00099 -0.00509 0.00057 161 4XX 0.00067 -0.00084 -0.00149 -0.00098 -0.00005 162 4YY -0.00032 0.00054 0.00005 0.00101 0.00007 163 4ZZ -0.00012 -0.00080 0.00136 -0.00065 0.00012 164 4XY 0.00174 -0.00213 -0.00172 -0.00156 0.00000 165 4XZ 0.00107 0.00073 -0.00144 -0.00004 -0.00010 166 4YZ 0.00433 -0.00286 -0.00182 -0.00211 0.00021 167 19 H 1S -0.07408 0.01743 0.02122 0.02023 -0.00072 168 2S -0.07973 0.02225 0.02225 0.03802 -0.00173 169 20 H 1S 0.03147 0.00214 -0.01675 -0.01060 -0.00064 170 2S 0.06289 -0.00138 -0.03188 -0.01881 -0.00104 171 21 H 1S -0.02752 0.00246 0.01035 0.01191 0.00165 172 2S -0.04812 0.00764 0.01813 0.01884 0.00238 173 22 H 1S 0.02205 -0.02051 0.00441 -0.01197 0.00143 174 2S 0.01947 -0.02234 0.00162 -0.01898 0.00250 175 23 O 1S 0.00861 -0.00048 -0.00208 -0.00194 0.00030 176 2S -0.01814 -0.00121 0.00374 0.00114 -0.00063 177 2PX -0.00698 -0.00581 0.01222 -0.00799 0.00111 178 2PY -0.00039 -0.01466 -0.00576 -0.01435 0.00021 179 2PZ -0.01830 0.00046 0.01866 0.01759 -0.00023 180 3S -0.03358 0.00349 0.00503 0.02179 -0.00186 181 3PX 0.00350 -0.00539 0.00519 -0.00367 0.00049 182 3PY -0.00339 -0.00965 -0.00420 -0.00812 0.00023 183 3PZ -0.01522 -0.00073 0.01599 0.01315 -0.00010 184 4XX -0.00131 0.00000 0.00041 -0.00010 0.00009 185 4YY 0.00048 -0.00081 -0.00009 -0.00166 0.00004 186 4ZZ 0.00254 -0.00139 -0.00110 -0.00123 0.00006 187 4XY -0.00098 0.00050 0.00060 0.00035 -0.00002 188 4XZ -0.00046 0.00061 0.00027 0.00030 -0.00003 189 4YZ -0.00061 -0.00040 0.00043 0.00010 0.00002 56 57 58 59 60 56 4YY 0.00180 57 4ZZ -0.00070 0.00137 58 4XY -0.00005 0.00008 0.00064 59 4XZ -0.00002 0.00002 0.00022 0.00117 60 4YZ 0.00006 -0.00040 -0.00001 0.00010 0.00077 61 5 C 1S 0.00146 0.00074 0.00300 0.00387 -0.00151 62 2S -0.00321 -0.00237 -0.00565 -0.00725 0.00304 63 2PX 0.00222 0.00214 0.00734 0.00837 -0.00480 64 2PY -0.00775 0.00070 0.00455 -0.00422 -0.00209 65 2PZ -0.00146 -0.00885 -0.00425 0.00375 0.00096 66 3S -0.00586 -0.00165 -0.00664 -0.01018 0.00318 67 3PX 0.00160 0.00048 0.00417 0.00472 -0.00247 68 3PY -0.00269 -0.00051 0.00205 -0.00305 -0.00067 69 3PZ -0.00093 -0.00364 -0.00251 0.00177 0.00001 70 4XX -0.00045 -0.00033 0.00020 0.00033 0.00018 71 4YY 0.00080 -0.00026 -0.00013 0.00009 0.00011 72 4ZZ -0.00024 0.00067 0.00025 -0.00020 -0.00043 73 4XY -0.00033 0.00020 0.00018 0.00015 -0.00016 74 4XZ 0.00004 -0.00019 0.00027 0.00039 0.00012 75 4YZ 0.00018 -0.00038 -0.00013 0.00018 0.00003 76 6 C 1S -0.00135 0.00049 0.00098 0.00049 -0.00054 77 2S 0.00283 -0.00099 -0.00183 -0.00099 0.00099 78 2PX -0.00090 0.00172 0.00112 0.00174 -0.00051 79 2PY 0.00690 -0.00253 -0.00671 0.00090 0.00338 80 2PZ 0.00027 -0.00060 -0.00043 -0.00206 0.00015 81 3S 0.00617 -0.00251 -0.00175 -0.00276 0.00122 82 3PX -0.00039 0.00053 0.00038 0.00096 -0.00016 83 3PY 0.00494 -0.00152 -0.00275 0.00181 0.00150 84 3PZ 0.00003 -0.00008 -0.00027 -0.00064 0.00002 85 4XX -0.00012 0.00007 0.00020 -0.00005 -0.00009 86 4YY 0.00003 -0.00010 -0.00030 -0.00024 0.00015 87 4ZZ -0.00016 0.00013 0.00020 0.00025 -0.00012 88 4XY 0.00013 -0.00001 0.00017 0.00021 -0.00013 89 4XZ -0.00005 0.00006 0.00004 -0.00006 -0.00001 90 4YZ -0.00009 -0.00022 -0.00011 0.00021 0.00000 91 7 H 1S 0.00024 0.00030 -0.00013 0.00005 0.00017 92 2S 0.00102 -0.00049 -0.00004 -0.00013 0.00041 93 8 H 1S -0.00241 0.00104 -0.00016 -0.00020 0.00103 94 2S -0.00322 0.00229 -0.00005 -0.00050 -0.00007 95 9 H 1S -0.00444 0.00558 -0.00019 -0.00028 0.00395 96 2S -0.00409 0.00215 -0.00037 0.00034 0.00573 97 10 H 1S 0.01672 -0.00923 -0.00048 -0.00007 0.00120 98 2S 0.01576 -0.00780 -0.00029 -0.00029 0.00106 99 11 H 1S -0.00242 0.00582 0.00188 -0.00539 -0.00119 100 2S -0.00182 0.00695 0.00227 -0.00265 -0.00300 101 12 H 1S -0.00104 0.00114 0.00106 -0.00099 -0.00048 102 2S -0.00186 0.00181 0.00109 -0.00058 -0.00047 103 13 H 1S -0.00102 0.00021 0.00093 0.00138 -0.00039 104 2S -0.00196 0.00019 0.00079 0.00275 -0.00043 105 14 H 1S -0.00287 -0.00266 0.00175 0.00269 -0.00097 106 2S -0.00237 -0.00183 0.00313 0.00532 -0.00057 107 15 C 1S 0.00106 -0.00125 -0.00248 -0.00475 -0.00213 108 2S -0.00302 0.00110 0.00539 0.00962 0.00441 109 2PX -0.00405 0.00017 0.00471 0.00784 0.00518 110 2PY -0.00780 0.00289 -0.00359 0.00605 -0.00284 111 2PZ -0.00157 -0.00814 0.00619 0.00292 0.00383 112 3S -0.00466 0.00187 0.00534 0.01048 0.00372 113 3PX -0.00273 0.00077 0.00128 0.00333 0.00260 114 3PY -0.00222 0.00045 -0.00152 0.00329 -0.00071 115 3PZ -0.00109 -0.00292 0.00248 0.00110 0.00078 116 4XX -0.00024 -0.00043 -0.00029 -0.00030 0.00016 117 4YY 0.00084 -0.00029 0.00007 -0.00014 0.00015 118 4ZZ -0.00035 0.00067 -0.00018 -0.00001 -0.00053 119 4XY 0.00024 -0.00015 0.00013 0.00019 0.00017 120 4XZ -0.00015 0.00004 0.00035 0.00038 0.00014 121 4YZ 0.00031 -0.00048 0.00012 -0.00007 0.00011 122 16 O 1S -0.00001 0.00021 0.00009 0.00021 -0.00020 123 2S 0.00013 -0.00041 -0.00044 -0.00055 0.00018 124 2PX -0.00267 -0.00292 -0.00287 -0.00160 -0.00174 125 2PY -0.00031 -0.00007 -0.00048 -0.00025 0.00028 126 2PZ -0.00053 0.00038 -0.00202 -0.00182 -0.00061 127 3S 0.00056 -0.00070 -0.00110 -0.00231 0.00177 128 3PX -0.00185 -0.00143 -0.00250 -0.00176 -0.00099 129 3PY 0.00003 0.00010 -0.00008 -0.00054 0.00005 130 3PZ -0.00018 0.00023 -0.00178 -0.00165 -0.00081 131 4XX -0.00022 -0.00009 0.00015 0.00034 0.00000 132 4YY 0.00013 -0.00002 0.00000 0.00004 -0.00007 133 4ZZ -0.00002 0.00017 -0.00009 -0.00003 -0.00018 134 4XY -0.00003 0.00017 -0.00002 0.00012 -0.00004 135 4XZ 0.00001 -0.00014 0.00006 -0.00012 0.00001 136 4YZ 0.00012 -0.00006 0.00010 0.00000 0.00004 137 17 C 1S 0.00020 -0.00027 0.00018 -0.00033 0.00021 138 2S -0.00060 0.00087 -0.00063 0.00111 -0.00041 139 2PX 0.00000 0.00153 -0.00044 0.00075 -0.00005 140 2PY 0.00059 0.00074 0.00050 0.00021 0.00014 141 2PZ 0.00066 -0.00049 0.00007 0.00063 0.00040 142 3S -0.00085 0.00126 -0.00070 0.00239 -0.00072 143 3PX -0.00015 0.00052 -0.00038 -0.00076 -0.00026 144 3PY -0.00014 0.00080 0.00002 0.00044 -0.00012 145 3PZ 0.00041 -0.00003 -0.00050 0.00055 -0.00012 146 4XX -0.00009 -0.00014 -0.00007 -0.00022 -0.00010 147 4YY 0.00010 0.00010 0.00006 -0.00003 0.00007 148 4ZZ 0.00002 -0.00001 0.00007 0.00017 0.00003 149 4XY 0.00002 -0.00007 -0.00002 -0.00010 -0.00001 150 4XZ -0.00003 -0.00002 0.00004 -0.00004 0.00000 151 4YZ -0.00011 -0.00004 -0.00013 -0.00003 -0.00006 152 18 C 1S -0.00123 0.00034 -0.00077 -0.00028 -0.00068 153 2S 0.00276 -0.00058 0.00110 0.00054 0.00115 154 2PX 0.00100 -0.00007 0.00097 0.00171 0.00065 155 2PY 0.00701 -0.00275 0.00528 -0.00121 0.00443 156 2PZ 0.00063 -0.00009 0.00020 0.00153 0.00011 157 3S 0.00550 -0.00166 0.00166 0.00067 0.00172 158 3PX 0.00022 0.00063 0.00038 0.00101 0.00004 159 3PY 0.00432 -0.00186 0.00174 -0.00134 0.00173 160 3PZ -0.00021 0.00000 0.00078 0.00084 0.00025 161 4XX -0.00021 0.00009 -0.00024 0.00004 -0.00016 162 4YY 0.00013 -0.00004 0.00030 0.00024 0.00026 163 4ZZ -0.00016 0.00007 -0.00018 -0.00020 -0.00016 164 4XY -0.00016 -0.00001 0.00012 0.00016 0.00015 165 4XZ 0.00009 -0.00010 0.00008 0.00001 0.00005 166 4YZ -0.00013 -0.00020 0.00017 0.00004 0.00008 167 19 H 1S -0.00286 0.00666 -0.00239 0.00290 -0.00224 168 2S -0.00254 0.00644 -0.00295 -0.00067 -0.00403 169 20 H 1S 0.00023 0.00002 0.00017 0.00072 0.00024 170 2S 0.00037 -0.00064 0.00101 -0.00059 0.00091 171 21 H 1S -0.00047 -0.00069 -0.00029 -0.00077 -0.00041 172 2S -0.00027 -0.00098 -0.00047 -0.00222 -0.00049 173 22 H 1S -0.00137 0.00014 -0.00065 -0.00044 -0.00049 174 2S -0.00227 -0.00011 -0.00016 -0.00078 -0.00034 175 23 O 1S 0.00003 -0.00013 0.00012 -0.00004 -0.00004 176 2S -0.00034 0.00035 -0.00029 0.00029 0.00001 177 2PX -0.00157 0.00141 -0.00153 0.00024 -0.00122 178 2PY -0.00189 0.00146 -0.00195 0.00074 -0.00113 179 2PZ 0.00110 0.00079 0.00025 -0.00041 0.00015 180 3S 0.00021 0.00065 -0.00012 0.00030 0.00046 181 3PX -0.00114 0.00104 -0.00105 0.00016 -0.00081 182 3PY -0.00171 0.00123 -0.00170 0.00075 -0.00092 183 3PZ 0.00080 0.00059 0.00012 -0.00055 0.00006 184 4XX -0.00008 0.00002 -0.00005 0.00004 -0.00007 185 4YY -0.00007 0.00007 -0.00006 0.00009 -0.00006 186 4ZZ -0.00006 -0.00002 0.00006 0.00000 -0.00001 187 4XY 0.00011 -0.00001 0.00002 -0.00005 0.00002 188 4XZ 0.00003 0.00002 0.00001 -0.00004 0.00000 189 4YZ -0.00006 0.00008 -0.00004 0.00005 -0.00003 61 62 63 64 65 61 5 C 1S 2.05162 62 2S -0.05388 0.30549 63 2PX -0.00163 0.00272 0.39105 64 2PY -0.00158 -0.00032 0.00676 0.38161 65 2PZ 0.00044 0.00091 0.00912 -0.00310 0.40265 66 3S -0.19120 0.29144 -0.04318 0.00070 0.01658 67 3PX 0.00388 -0.00063 0.19177 0.00198 0.00404 68 3PY 0.00041 0.00419 0.00384 0.17519 0.00168 69 3PZ 0.00001 -0.00186 0.00148 -0.00053 0.18135 70 4XX -0.01656 -0.00284 0.00049 0.00904 0.01442 71 4YY -0.01540 -0.00530 -0.00045 -0.01588 0.00033 72 4ZZ -0.01750 -0.00069 0.00460 0.01054 -0.01672 73 4XY -0.00149 0.00305 0.01173 0.00082 0.00150 74 4XZ -0.00087 0.00227 0.01548 0.00084 0.00665 75 4YZ 0.00068 -0.00130 0.00125 -0.00089 0.01419 76 6 C 1S 0.01086 -0.02100 0.00429 0.06300 -0.00279 77 2S -0.02100 0.03379 -0.00889 -0.12881 0.00598 78 2PX 0.00429 -0.00890 0.01169 -0.00249 -0.00885 79 2PY -0.06300 0.12881 0.00250 -0.31601 -0.00268 80 2PZ -0.00279 0.00599 -0.00885 0.00265 0.00569 81 3S 0.00480 0.01374 -0.00962 -0.12745 0.01225 82 3PX 0.00273 -0.00772 -0.00613 -0.00244 -0.00220 83 3PY -0.01272 0.03895 0.01861 -0.14879 -0.01039 84 3PZ -0.00166 0.00414 -0.00206 0.00333 -0.00184 85 4XX 0.00200 -0.00471 0.00076 0.00828 -0.00060 86 4YY -0.00706 0.01216 0.00021 -0.00858 0.00017 87 4ZZ 0.00240 -0.00561 0.00120 0.00771 -0.00050 88 4XY -0.00024 0.00023 0.01084 0.00045 0.00055 89 4XZ -0.00001 -0.00005 -0.00080 -0.00053 0.00003 90 4YZ 0.00022 -0.00032 0.00078 0.00016 0.01132 91 7 H 1S -0.00741 0.01402 -0.00439 -0.03487 0.00154 92 2S -0.00879 0.01749 -0.01915 -0.05700 0.00853 93 8 H 1S -0.00057 0.00050 -0.00129 -0.00136 0.00020 94 2S 0.00027 -0.00268 0.00643 -0.00076 -0.00694 95 9 H 1S -0.00252 0.00744 -0.01641 0.00544 0.00708 96 2S -0.00330 0.01131 -0.02981 0.01106 0.02335 97 10 H 1S 0.00869 -0.01757 0.01978 -0.02651 -0.01148 98 2S 0.00871 -0.01693 0.03888 -0.05117 -0.01998 99 11 H 1S -0.05244 0.10075 0.02051 0.09032 -0.24996 100 2S -0.00578 0.01906 0.01950 0.07629 -0.22876 101 12 H 1S 0.00772 -0.01916 -0.01895 0.02787 -0.01356 102 2S 0.00991 -0.02151 -0.02507 0.05096 -0.03181 103 13 H 1S 0.00913 -0.02224 0.00289 0.02875 0.02032 104 2S 0.01119 -0.02415 0.01031 0.05379 0.03403 105 14 H 1S -0.05288 0.10362 0.20583 0.08746 0.14557 106 2S -0.00765 0.02487 0.18443 0.07291 0.12832 107 15 C 1S -0.00398 0.00635 -0.01429 0.00205 -0.00351 108 2S 0.00789 -0.01510 0.03401 -0.00607 0.00565 109 2PX 0.00793 -0.02158 0.02672 -0.00240 0.00406 110 2PY 0.00338 -0.00622 0.01557 -0.00379 0.00734 111 2PZ 0.00205 -0.00308 0.02247 0.00258 -0.01028 112 3S 0.01350 -0.02447 0.05964 -0.00214 0.04140 113 3PX 0.00463 -0.00418 0.00252 0.00641 -0.00023 114 3PY 0.00183 -0.00571 0.02209 -0.00034 0.01104 115 3PZ -0.00016 -0.00463 0.02100 0.01272 0.00125 116 4XX -0.00202 0.00417 -0.01146 0.00253 0.00159 117 4YY 0.00039 -0.00134 0.00287 -0.00107 -0.00062 118 4ZZ 0.00044 -0.00150 0.00403 -0.00088 -0.00048 119 4XY 0.00029 -0.00063 0.00143 -0.00002 -0.00007 120 4XZ 0.00081 -0.00163 0.00253 -0.00049 0.00082 121 4YZ -0.00015 0.00013 0.00076 -0.00089 -0.00080 122 16 O 1S 0.00138 -0.00275 0.00780 -0.00235 0.00007 123 2S -0.00354 0.00602 -0.01626 0.00553 0.00248 124 2PX -0.01074 0.02494 -0.05075 0.01384 0.00981 125 2PY -0.00164 -0.00607 0.00119 0.00172 0.00297 126 2PZ -0.00162 -0.00162 -0.01184 0.00275 0.01271 127 3S -0.00475 0.01566 -0.05157 0.01241 -0.01107 128 3PX -0.00737 0.01981 -0.04447 0.00924 0.00262 129 3PY -0.00083 -0.00478 0.00462 -0.00070 0.00320 130 3PZ -0.00209 0.00022 -0.00983 0.00192 0.01204 131 4XX 0.00007 -0.00064 0.00230 -0.00024 0.00062 132 4YY -0.00018 -0.00023 0.00061 -0.00025 0.00065 133 4ZZ -0.00020 -0.00072 0.00097 0.00007 0.00105 134 4XY 0.00042 -0.00126 0.00218 -0.00069 -0.00018 135 4XZ -0.00002 -0.00008 0.00047 -0.00013 -0.00011 136 4YZ 0.00002 0.00013 0.00039 -0.00024 -0.00058 137 17 C 1S -0.00052 0.00072 -0.00144 0.00131 0.00050 138 2S 0.00136 -0.00242 0.00365 -0.00192 -0.00059 139 2PX 0.00225 -0.00369 0.00582 -0.00320 -0.00094 140 2PY 0.00297 -0.00393 0.01030 -0.00252 0.00049 141 2PZ 0.00020 -0.00120 -0.00147 0.00156 -0.00403 142 3S 0.00296 -0.00603 0.01229 -0.00922 -0.00579 143 3PX -0.00109 0.00229 -0.00184 -0.00280 0.00402 144 3PY 0.00154 -0.00323 0.00892 -0.00170 -0.00025 145 3PZ -0.00011 -0.00105 -0.00457 0.00206 -0.00315 146 4XX -0.00058 0.00128 -0.00218 0.00072 0.00074 147 4YY 0.00034 -0.00083 0.00116 -0.00021 0.00020 148 4ZZ 0.00025 -0.00034 0.00108 -0.00021 -0.00076 149 4XY -0.00009 0.00048 -0.00117 0.00039 0.00021 150 4XZ 0.00001 -0.00015 0.00022 0.00022 0.00019 151 4YZ -0.00028 0.00015 -0.00095 0.00034 0.00045 152 18 C 1S -0.00206 0.00413 -0.00523 -0.00315 0.00329 153 2S 0.00398 -0.00776 0.00946 0.00546 -0.00388 154 2PX 0.00737 -0.01379 0.01796 0.01205 -0.00861 155 2PY 0.00205 -0.00543 0.01263 -0.00186 -0.00191 156 2PZ 0.00399 -0.00693 0.00745 0.00759 -0.00685 157 3S 0.00667 -0.01576 0.03105 0.01748 -0.03788 158 3PX 0.00474 -0.01174 0.01471 0.00599 -0.00766 159 3PY 0.00027 -0.00209 0.01292 0.00106 0.00108 160 3PZ 0.00342 -0.00405 0.00840 0.01544 -0.01196 161 4XX -0.00015 0.00013 -0.00023 0.00079 -0.00085 162 4YY -0.00002 0.00013 0.00074 -0.00145 0.00024 163 4ZZ -0.00030 0.00068 -0.00078 0.00040 0.00093 164 4XY -0.00007 -0.00016 0.00022 -0.00051 0.00018 165 4XZ 0.00045 -0.00065 0.00083 0.00091 -0.00018 166 4YZ 0.00013 -0.00019 0.00056 0.00097 0.00019 167 19 H 1S 0.00366 -0.00778 0.01081 -0.00348 0.00750 168 2S 0.00036 -0.00366 0.00401 0.00561 -0.00707 169 20 H 1S 0.00096 -0.00152 0.00305 -0.00050 -0.00322 170 2S -0.00024 0.00198 0.00213 0.00055 0.00205 171 21 H 1S -0.00239 0.00470 -0.00825 0.00238 0.00297 172 2S -0.00476 0.00932 -0.01719 0.00446 0.00727 173 22 H 1S -0.00115 0.00266 -0.00367 0.00112 0.00440 174 2S -0.00196 0.00485 -0.00392 0.00778 0.00881 175 23 O 1S -0.00034 0.00107 -0.00092 -0.00033 -0.00001 176 2S 0.00066 -0.00246 0.00332 0.00118 -0.00128 177 2PX -0.00264 0.00475 -0.00709 -0.00302 0.00155 178 2PY -0.00204 0.00059 -0.00400 -0.00302 0.00221 179 2PZ 0.00005 -0.00086 0.00179 -0.00230 0.00114 180 3S 0.00267 -0.00748 0.00519 0.00023 0.00504 181 3PX -0.00172 0.00273 -0.00505 -0.00449 0.00457 182 3PY -0.00124 0.00019 -0.00561 -0.00094 0.00160 183 3PZ -0.00067 0.00087 0.00002 -0.00240 0.00136 184 4XX -0.00004 0.00001 0.00002 0.00019 -0.00010 185 4YY -0.00010 0.00005 0.00025 -0.00012 -0.00056 186 4ZZ -0.00004 0.00003 0.00055 0.00030 -0.00037 187 4XY -0.00005 0.00008 -0.00024 -0.00002 0.00011 188 4XZ -0.00005 0.00012 0.00001 -0.00007 0.00010 189 4YZ 0.00005 -0.00013 0.00017 0.00009 0.00004 66 67 68 69 70 66 3S 0.33243 67 3PX -0.03403 0.10035 68 3PY 0.00363 0.00013 0.08717 69 3PZ 0.01089 -0.00278 0.00140 0.08589 70 4XX -0.00154 0.00079 0.00369 0.00601 0.00124 71 4YY -0.00469 -0.00041 -0.00626 0.00024 -0.00032 72 4ZZ -0.00046 0.00212 0.00423 -0.00719 -0.00033 73 4XY 0.00224 0.00596 0.00085 0.00055 0.00005 74 4XZ 0.00101 0.00739 0.00085 0.00277 0.00034 75 4YZ -0.00104 0.00053 -0.00045 0.00650 0.00048 76 6 C 1S 0.00480 0.00273 0.01272 -0.00166 0.00200 77 2S 0.01374 -0.00772 -0.03895 0.00414 -0.00471 78 2PX -0.00962 -0.00613 -0.01861 -0.00207 0.00076 79 2PY 0.12745 0.00244 -0.14880 -0.00335 -0.00828 80 2PZ 0.01226 -0.00220 0.01038 -0.00184 -0.00060 81 3S -0.00601 -0.00775 -0.02878 0.00625 -0.00542 82 3PX -0.00775 -0.00866 -0.01035 0.00015 0.00056 83 3PY 0.02878 0.01035 -0.06958 -0.00532 -0.00436 84 3PZ 0.00626 0.00015 0.00531 -0.00313 -0.00030 85 4XX -0.00542 0.00056 0.00436 -0.00029 0.00019 86 4YY 0.01377 0.00012 -0.00466 -0.00013 -0.00021 87 4ZZ -0.00643 0.00021 0.00316 0.00003 0.00024 88 4XY -0.00008 0.00572 0.00011 0.00012 0.00002 89 4XZ 0.00040 -0.00080 -0.00068 0.00014 0.00002 90 4YZ -0.00082 0.00037 0.00011 0.00529 0.00044 91 7 H 1S 0.05156 -0.00378 -0.03504 0.00065 -0.00036 92 2S 0.05182 -0.00925 -0.04402 0.00215 -0.00044 93 8 H 1S 0.00465 -0.00035 -0.00304 0.00156 0.00014 94 2S -0.00052 0.00494 -0.00301 -0.00192 -0.00041 95 9 H 1S 0.01271 -0.01754 0.00751 -0.00191 0.00130 96 2S 0.01687 -0.02373 0.01095 0.00611 0.00250 97 10 H 1S -0.05350 0.01782 -0.00591 -0.00946 -0.00216 98 2S -0.04275 0.02220 -0.01395 -0.01141 -0.00399 99 11 H 1S 0.08679 0.00913 0.04047 -0.11241 -0.00791 100 2S 0.00558 0.00864 0.03157 -0.09964 -0.00755 101 12 H 1S -0.02442 -0.01583 0.01536 -0.00519 -0.00009 102 2S -0.02555 -0.01671 0.02009 -0.01327 0.00021 103 13 H 1S -0.03422 -0.00227 0.01487 0.01276 0.00158 104 2S -0.03351 0.00230 0.02069 0.01821 0.00322 105 14 H 1S 0.08305 0.10077 0.04320 0.06280 0.00725 106 2S 0.00208 0.09234 0.03419 0.05412 0.00748 107 15 C 1S 0.01876 -0.01462 0.00440 -0.00385 -0.00195 108 2S -0.03697 0.02779 -0.00813 0.00332 0.00391 109 2PX -0.03464 0.01940 -0.01562 -0.00860 0.00841 110 2PY -0.02090 0.01105 -0.00542 0.01274 0.00295 111 2PZ -0.01567 0.02687 0.00110 -0.01874 0.00478 112 3S -0.03840 0.03703 -0.01347 0.02037 0.00526 113 3PX -0.00062 -0.00196 -0.00105 0.00272 0.00280 114 3PY -0.01358 0.00961 0.00020 0.00908 0.00144 115 3PZ -0.00592 0.01389 0.00535 -0.00234 0.00209 116 4XX 0.00199 -0.00381 0.00123 -0.00056 0.00013 117 4YY -0.00066 0.00046 -0.00014 -0.00039 -0.00024 118 4ZZ 0.00033 0.00092 -0.00053 0.00131 -0.00011 119 4XY -0.00213 0.00132 -0.00066 -0.00053 0.00025 120 4XZ -0.00453 0.00286 -0.00145 -0.00153 0.00051 121 4YZ 0.00105 0.00041 -0.00005 -0.00071 0.00002 122 16 O 1S -0.00640 0.00425 -0.00386 -0.00053 0.00040 123 2S 0.00805 -0.00593 0.00851 0.00260 -0.00070 124 2PX 0.06224 -0.03800 0.02069 0.03029 -0.00357 125 2PY 0.05481 -0.02513 0.00392 0.00851 -0.00035 126 2PZ 0.07302 -0.04256 0.00796 0.04274 -0.00039 127 3S 0.03427 -0.02998 0.01437 -0.00420 -0.00154 128 3PX 0.04940 -0.03354 0.01397 0.02076 -0.00261 129 3PY 0.03727 -0.01535 0.00143 0.00633 -0.00018 130 3PZ 0.05637 -0.03206 0.00723 0.03291 -0.00087 131 4XX -0.00031 0.00121 0.00016 0.00086 0.00012 132 4YY -0.00411 0.00181 -0.00062 -0.00026 0.00005 133 4ZZ -0.00062 0.00021 -0.00015 0.00068 0.00001 134 4XY -0.00185 0.00112 -0.00083 -0.00071 0.00016 135 4XZ 0.00134 -0.00028 0.00008 0.00015 0.00005 136 4YZ -0.00191 0.00128 -0.00024 -0.00157 -0.00004 137 17 C 1S 0.00459 -0.00181 0.00191 -0.00055 -0.00008 138 2S -0.01047 0.00318 -0.00462 0.00158 0.00039 139 2PX -0.02313 0.00683 -0.00851 -0.00152 0.00080 140 2PY -0.01999 0.01108 -0.00174 0.00118 0.00063 141 2PZ -0.00556 0.00050 -0.00034 -0.00513 -0.00083 142 3S -0.01892 0.00787 -0.01005 -0.00049 0.00030 143 3PX 0.00246 -0.00140 -0.00175 0.00279 0.00033 144 3PY -0.00148 0.00249 -0.00188 0.00269 0.00021 145 3PZ 0.00379 -0.00525 0.00070 0.00131 -0.00088 146 4XX 0.00449 -0.00192 0.00120 0.00133 -0.00013 147 4YY 0.00019 -0.00009 -0.00003 0.00029 0.00010 148 4ZZ -0.00436 0.00212 -0.00083 -0.00169 0.00002 149 4XY 0.00014 -0.00050 0.00063 0.00101 -0.00006 150 4XZ 0.00101 -0.00026 0.00044 0.00015 0.00002 151 4YZ 0.00358 -0.00218 0.00030 0.00154 -0.00009 152 18 C 1S 0.00649 -0.00083 -0.00191 0.00174 0.00013 153 2S -0.01233 0.00204 0.00175 -0.00081 -0.00038 154 2PX -0.04788 0.01478 0.00897 -0.00304 0.00043 155 2PY 0.00217 0.00401 0.00434 -0.00750 -0.00134 156 2PZ -0.02981 0.00599 0.00092 -0.00210 -0.00065 157 3S -0.02119 0.00771 0.01130 -0.01503 -0.00187 158 3PX -0.02084 0.00743 0.00337 -0.00302 0.00005 159 3PY 0.00550 0.00181 0.00604 -0.00164 -0.00092 160 3PZ -0.01316 0.00472 0.00680 -0.00479 0.00001 161 4XX -0.00054 0.00002 0.00047 0.00000 -0.00009 162 4YY 0.00030 0.00082 -0.00127 -0.00021 0.00004 163 4ZZ 0.00184 -0.00094 0.00055 0.00047 0.00007 164 4XY -0.00064 0.00038 -0.00010 -0.00047 0.00019 165 4XZ -0.00285 0.00083 0.00082 -0.00013 0.00001 166 4YZ -0.00050 0.00062 0.00082 -0.00026 0.00020 167 19 H 1S -0.00822 -0.00072 -0.00451 0.01678 -0.00075 168 2S 0.00607 -0.00741 0.00223 0.01125 -0.00209 169 20 H 1S -0.01686 0.00701 -0.00357 -0.00656 -0.00002 170 2S -0.01643 0.01022 -0.00102 -0.00973 0.00060 171 21 H 1S 0.02148 -0.00842 0.00582 0.00567 -0.00053 172 2S 0.03709 -0.01596 0.00986 0.00949 -0.00081 173 22 H 1S 0.01186 -0.00349 0.00166 0.00216 0.00108 174 2S 0.01497 -0.00300 0.00667 0.00269 0.00181 175 23 O 1S -0.00076 0.00021 0.00029 0.00081 -0.00007 176 2S 0.00224 -0.00040 -0.00111 -0.00253 0.00026 177 2PX 0.01742 -0.00478 -0.00429 -0.00053 -0.00011 178 2PY 0.02327 -0.01469 -0.00940 0.00932 0.00008 179 2PZ 0.00696 -0.00037 0.00209 -0.00524 0.00011 180 3S -0.00144 -0.00009 0.00084 0.00039 0.00009 181 3PX 0.01026 -0.00245 -0.00356 0.00000 0.00006 182 3PY 0.01706 -0.01214 -0.00631 0.00758 -0.00002 183 3PZ 0.01006 -0.00154 0.00128 -0.00325 0.00004 184 4XX 0.00047 -0.00021 0.00004 0.00019 0.00001 185 4YY 0.00041 -0.00021 -0.00067 0.00019 0.00000 186 4ZZ -0.00027 0.00058 0.00024 -0.00048 0.00007 187 4XY 0.00090 -0.00037 -0.00011 -0.00007 -0.00006 188 4XZ -0.00019 0.00011 0.00005 -0.00003 0.00000 189 4YZ 0.00000 -0.00003 0.00003 -0.00005 0.00004 71 72 73 74 75 71 4YY 0.00127 72 4ZZ -0.00041 0.00142 73 4XY -0.00021 0.00013 0.00084 74 4XZ -0.00002 -0.00026 0.00053 0.00094 75 4YZ 0.00012 -0.00060 0.00002 0.00024 0.00088 76 6 C 1S -0.00706 0.00240 0.00024 -0.00001 -0.00022 77 2S 0.01216 -0.00561 -0.00023 -0.00005 0.00032 78 2PX 0.00021 0.00120 -0.01084 -0.00080 -0.00078 79 2PY 0.00858 -0.00771 0.00045 0.00053 0.00016 80 2PZ 0.00017 -0.00050 -0.00055 0.00003 -0.01132 81 3S 0.01377 -0.00643 0.00008 0.00040 0.00082 82 3PX 0.00012 0.00021 -0.00572 -0.00081 -0.00037 83 3PY 0.00466 -0.00316 0.00011 0.00068 0.00011 84 3PZ -0.00013 0.00003 -0.00012 0.00014 -0.00529 85 4XX -0.00021 0.00024 -0.00002 0.00002 -0.00044 86 4YY -0.00005 -0.00017 0.00010 0.00009 -0.00002 87 4ZZ -0.00017 0.00028 -0.00012 -0.00003 0.00046 88 4XY -0.00010 0.00012 0.00062 0.00046 0.00011 89 4XZ 0.00009 -0.00003 -0.00046 -0.00005 -0.00020 90 4YZ 0.00002 -0.00046 0.00011 0.00020 0.00079 91 7 H 1S -0.00010 -0.00069 -0.00157 -0.00021 0.00089 92 2S 0.00045 -0.00184 -0.00214 -0.00074 0.00123 93 8 H 1S -0.00036 0.00062 0.00084 -0.00067 -0.00022 94 2S -0.00064 0.00165 0.00172 -0.00124 -0.00098 95 9 H 1S 0.00012 -0.00163 -0.00040 0.00171 0.00018 96 2S -0.00013 -0.00299 -0.00086 0.00198 0.00081 97 10 H 1S 0.00626 -0.00137 -0.00475 -0.00005 0.00239 98 2S 0.00673 -0.00150 -0.00264 0.00126 0.00149 99 11 H 1S -0.00567 0.01379 0.00121 -0.00279 -0.01006 100 2S -0.00420 0.01333 0.00040 -0.00388 -0.00942 101 12 H 1S 0.00236 0.00067 -0.00647 -0.00147 -0.00485 102 2S -0.00082 0.00262 -0.00599 -0.00212 -0.00514 103 13 H 1S 0.00196 -0.00056 -0.00039 0.00016 0.00779 104 2S -0.00137 0.00024 -0.00002 0.00066 0.00754 105 14 H 1S -0.00538 -0.00152 0.00844 0.01163 0.00523 106 2S -0.00393 -0.00198 0.00729 0.01034 0.00527 107 15 C 1S 0.00021 0.00025 -0.00045 -0.00119 -0.00006 108 2S -0.00073 -0.00097 0.00110 0.00299 0.00018 109 2PX -0.00302 -0.00380 0.00079 0.00370 -0.00053 110 2PY -0.00072 -0.00077 0.00048 0.00133 -0.00099 111 2PZ -0.00124 -0.00204 0.00093 0.00149 -0.00103 112 3S -0.00160 -0.00136 0.00172 0.00417 0.00227 113 3PX -0.00150 -0.00093 -0.00001 0.00142 -0.00019 114 3PY -0.00010 -0.00082 0.00075 0.00157 0.00000 115 3PZ -0.00084 -0.00024 0.00069 0.00093 0.00002 116 4XX -0.00014 -0.00019 -0.00031 -0.00039 -0.00002 117 4YY 0.00023 -0.00001 -0.00007 0.00009 0.00010 118 4ZZ 0.00000 0.00027 0.00017 -0.00002 -0.00003 119 4XY 0.00006 -0.00013 -0.00007 0.00015 0.00004 120 4XZ -0.00018 -0.00020 0.00008 0.00014 -0.00001 121 4YZ 0.00010 -0.00008 -0.00006 0.00001 0.00003 122 16 O 1S 0.00020 0.00008 0.00025 0.00028 -0.00006 123 2S -0.00020 0.00005 -0.00051 -0.00055 0.00023 124 2PX 0.00113 0.00199 -0.00132 -0.00321 0.00030 125 2PY -0.00089 -0.00091 -0.00003 -0.00016 0.00060 126 2PZ 0.00026 0.00069 -0.00069 -0.00072 0.00099 127 3S -0.00093 -0.00001 -0.00152 -0.00178 -0.00030 128 3PX 0.00067 0.00135 -0.00117 -0.00246 -0.00006 129 3PY -0.00050 -0.00068 0.00005 0.00005 0.00049 130 3PZ 0.00046 0.00066 -0.00054 -0.00071 0.00091 131 4XX 0.00001 -0.00001 0.00007 0.00011 0.00001 132 4YY 0.00007 0.00003 -0.00001 0.00002 0.00002 133 4ZZ 0.00000 0.00002 0.00001 0.00000 0.00005 134 4XY -0.00006 -0.00009 0.00005 0.00013 -0.00002 135 4XZ 0.00001 -0.00004 0.00001 0.00002 -0.00001 136 4YZ 0.00002 -0.00002 0.00001 0.00001 -0.00002 137 17 C 1S 0.00001 -0.00011 0.00004 -0.00008 0.00006 138 2S -0.00019 0.00026 -0.00005 0.00008 -0.00023 139 2PX -0.00028 -0.00004 -0.00001 0.00044 -0.00021 140 2PY 0.00038 0.00011 0.00051 0.00071 0.00004 141 2PZ -0.00024 0.00032 -0.00003 -0.00050 0.00003 142 3S -0.00029 0.00050 -0.00006 0.00019 -0.00036 143 3PX 0.00019 -0.00043 0.00001 0.00026 -0.00002 144 3PY 0.00007 0.00004 0.00050 0.00041 -0.00001 145 3PZ -0.00017 0.00080 -0.00006 -0.00071 0.00009 146 4XX 0.00009 0.00006 0.00001 -0.00012 0.00002 147 4YY -0.00005 -0.00004 0.00000 0.00010 0.00004 148 4ZZ -0.00003 -0.00003 0.00001 0.00003 -0.00005 149 4XY 0.00004 0.00006 -0.00008 -0.00006 0.00002 150 4XZ -0.00002 -0.00002 0.00000 0.00002 0.00001 151 4YZ 0.00000 0.00002 -0.00006 -0.00009 0.00004 152 18 C 1S 0.00000 -0.00039 0.00019 -0.00015 0.00001 153 2S 0.00005 0.00092 -0.00067 0.00007 0.00003 154 2PX -0.00081 0.00087 -0.00041 0.00069 -0.00051 155 2PY 0.00131 -0.00044 0.00075 0.00082 0.00145 156 2PZ 0.00006 0.00093 -0.00051 -0.00039 -0.00031 157 3S 0.00030 0.00240 -0.00164 0.00059 -0.00178 158 3PX -0.00037 0.00088 0.00034 0.00028 -0.00023 159 3PY 0.00113 -0.00050 0.00061 0.00086 0.00116 160 3PZ -0.00042 0.00090 -0.00036 0.00021 -0.00068 161 4XX 0.00005 0.00003 0.00031 -0.00004 -0.00013 162 4YY -0.00002 -0.00003 -0.00006 0.00006 0.00007 163 4ZZ -0.00005 -0.00002 -0.00013 -0.00001 0.00005 164 4XY -0.00005 -0.00012 0.00011 0.00008 -0.00003 165 4XZ -0.00002 0.00002 -0.00006 0.00003 -0.00003 166 4YZ -0.00007 -0.00008 0.00009 0.00008 -0.00006 167 19 H 1S 0.00007 0.00132 0.00043 0.00037 0.00023 168 2S -0.00007 0.00265 0.00040 -0.00099 -0.00041 169 20 H 1S -0.00019 -0.00006 0.00000 0.00001 -0.00018 170 2S 0.00006 -0.00116 0.00008 0.00060 -0.00013 171 21 H 1S 0.00033 0.00017 0.00001 -0.00046 0.00009 172 2S 0.00062 -0.00003 0.00003 -0.00067 0.00026 173 22 H 1S -0.00051 -0.00031 -0.00024 0.00025 -0.00012 174 2S -0.00065 -0.00076 0.00011 0.00066 0.00032 175 23 O 1S 0.00000 0.00001 -0.00027 -0.00003 -0.00002 176 2S -0.00004 0.00002 0.00067 0.00011 -0.00011 177 2PX 0.00042 0.00028 0.00148 -0.00044 -0.00049 178 2PY -0.00026 -0.00036 0.00004 -0.00043 -0.00024 179 2PZ -0.00019 0.00034 0.00033 0.00033 0.00014 180 3S 0.00011 -0.00003 0.00177 0.00011 0.00078 181 3PX 0.00032 -0.00006 0.00133 -0.00024 -0.00008 182 3PY -0.00033 -0.00008 0.00007 -0.00053 -0.00018 183 3PZ -0.00005 0.00020 0.00023 0.00021 0.00008 184 4XX -0.00002 0.00005 -0.00006 -0.00002 -0.00004 185 4YY -0.00002 0.00002 -0.00001 -0.00001 -0.00007 186 4ZZ -0.00005 -0.00002 -0.00001 0.00006 -0.00006 187 4XY 0.00005 0.00001 0.00006 -0.00002 0.00001 188 4XZ 0.00001 0.00000 -0.00002 0.00001 0.00001 189 4YZ -0.00004 0.00002 0.00002 0.00001 -0.00002 76 77 78 79 80 76 6 C 1S 2.05162 77 2S -0.05388 0.30549 78 2PX -0.00163 0.00272 0.39105 79 2PY 0.00158 0.00032 -0.00676 0.38161 80 2PZ 0.00045 0.00091 0.00912 0.00310 0.40265 81 3S -0.19120 0.29144 -0.04318 -0.00070 0.01658 82 3PX 0.00388 -0.00063 0.19177 -0.00198 0.00404 83 3PY -0.00041 -0.00419 -0.00384 0.17519 -0.00168 84 3PZ 0.00001 -0.00186 0.00148 0.00053 0.18135 85 4XX -0.01656 -0.00284 0.00049 -0.00905 0.01442 86 4YY -0.01540 -0.00530 -0.00045 0.01588 0.00034 87 4ZZ -0.01750 -0.00069 0.00460 -0.01054 -0.01672 88 4XY 0.00149 -0.00305 -0.01173 0.00082 -0.00150 89 4XZ -0.00087 0.00227 0.01548 -0.00084 0.00665 90 4YZ -0.00068 0.00130 -0.00125 -0.00088 -0.01419 91 7 H 1S 0.00869 -0.01757 0.01978 0.02651 -0.01148 92 2S 0.00871 -0.01693 0.03888 0.05117 -0.01998 93 8 H 1S -0.00252 0.00744 -0.01641 -0.00544 0.00708 94 2S -0.00330 0.01131 -0.02981 -0.01107 0.02335 95 9 H 1S -0.00057 0.00050 -0.00129 0.00136 0.00020 96 2S 0.00027 -0.00268 0.00643 0.00076 -0.00694 97 10 H 1S -0.00741 0.01402 -0.00439 0.03487 0.00154 98 2S -0.00879 0.01749 -0.01915 0.05700 0.00853 99 11 H 1S 0.00913 -0.02224 0.00289 -0.02876 0.02031 100 2S 0.01119 -0.02415 0.01031 -0.05379 0.03403 101 12 H 1S -0.05288 0.10362 0.20584 -0.08747 0.14556 102 2S -0.00765 0.02487 0.18443 -0.07292 0.12830 103 13 H 1S -0.05244 0.10075 0.02050 -0.09030 -0.24996 104 2S -0.00578 0.01906 0.01949 -0.07627 -0.22876 105 14 H 1S 0.00772 -0.01916 -0.01895 -0.02787 -0.01356 106 2S 0.00991 -0.02151 -0.02507 -0.05095 -0.03181 107 15 C 1S -0.00206 0.00413 -0.00523 0.00315 0.00329 108 2S 0.00398 -0.00776 0.00947 -0.00546 -0.00388 109 2PX 0.00737 -0.01379 0.01796 -0.01205 -0.00861 110 2PY -0.00205 0.00543 -0.01263 -0.00186 0.00191 111 2PZ 0.00399 -0.00693 0.00745 -0.00759 -0.00685 112 3S 0.00667 -0.01576 0.03105 -0.01747 -0.03789 113 3PX 0.00474 -0.01174 0.01471 -0.00599 -0.00766 114 3PY -0.00027 0.00209 -0.01292 0.00106 -0.00107 115 3PZ 0.00342 -0.00405 0.00840 -0.01544 -0.01196 116 4XX -0.00015 0.00013 -0.00023 -0.00079 -0.00085 117 4YY -0.00002 0.00013 0.00074 0.00145 0.00024 118 4ZZ -0.00030 0.00068 -0.00078 -0.00040 0.00093 119 4XY 0.00007 0.00016 -0.00022 -0.00051 -0.00018 120 4XZ 0.00045 -0.00065 0.00083 -0.00091 -0.00018 121 4YZ -0.00013 0.00019 -0.00056 0.00097 -0.00019 122 16 O 1S -0.00034 0.00107 -0.00092 0.00033 -0.00001 123 2S 0.00066 -0.00246 0.00332 -0.00118 -0.00128 124 2PX -0.00264 0.00475 -0.00709 0.00302 0.00156 125 2PY 0.00204 -0.00059 0.00400 -0.00302 -0.00221 126 2PZ 0.00005 -0.00086 0.00179 0.00229 0.00114 127 3S 0.00267 -0.00748 0.00519 -0.00023 0.00504 128 3PX -0.00172 0.00273 -0.00505 0.00449 0.00457 129 3PY 0.00124 -0.00019 0.00561 -0.00094 -0.00160 130 3PZ -0.00067 0.00087 0.00002 0.00240 0.00136 131 4XX -0.00004 0.00001 0.00002 -0.00019 -0.00010 132 4YY -0.00010 0.00005 0.00025 0.00012 -0.00056 133 4ZZ -0.00004 0.00003 0.00055 -0.00030 -0.00037 134 4XY 0.00005 -0.00008 0.00024 -0.00002 -0.00011 135 4XZ -0.00005 0.00012 0.00001 0.00007 0.00010 136 4YZ -0.00005 0.00013 -0.00017 0.00009 -0.00004 137 17 C 1S -0.00052 0.00072 -0.00144 -0.00131 0.00050 138 2S 0.00136 -0.00242 0.00365 0.00192 -0.00059 139 2PX 0.00225 -0.00369 0.00582 0.00320 -0.00094 140 2PY -0.00297 0.00393 -0.01031 -0.00252 -0.00049 141 2PZ 0.00020 -0.00120 -0.00147 -0.00156 -0.00403 142 3S 0.00296 -0.00603 0.01229 0.00922 -0.00579 143 3PX -0.00109 0.00229 -0.00184 0.00280 0.00402 144 3PY -0.00154 0.00323 -0.00892 -0.00170 0.00025 145 3PZ -0.00011 -0.00105 -0.00457 -0.00205 -0.00315 146 4XX -0.00058 0.00128 -0.00218 -0.00072 0.00074 147 4YY 0.00034 -0.00083 0.00116 0.00021 0.00020 148 4ZZ 0.00025 -0.00034 0.00108 0.00021 -0.00076 149 4XY 0.00009 -0.00048 0.00117 0.00039 -0.00021 150 4XZ 0.00001 -0.00015 0.00022 -0.00022 0.00019 151 4YZ 0.00028 -0.00015 0.00095 0.00034 -0.00045 152 18 C 1S -0.00398 0.00635 -0.01429 -0.00205 -0.00351 153 2S 0.00789 -0.01510 0.03401 0.00607 0.00565 154 2PX 0.00793 -0.02158 0.02672 0.00240 0.00405 155 2PY -0.00338 0.00622 -0.01557 -0.00379 -0.00734 156 2PZ 0.00205 -0.00308 0.02247 -0.00258 -0.01028 157 3S 0.01350 -0.02447 0.05965 0.00214 0.04140 158 3PX 0.00463 -0.00418 0.00252 -0.00641 -0.00023 159 3PY -0.00183 0.00571 -0.02209 -0.00034 -0.01104 160 3PZ -0.00016 -0.00463 0.02100 -0.01272 0.00125 161 4XX -0.00202 0.00417 -0.01146 -0.00253 0.00159 162 4YY 0.00039 -0.00134 0.00287 0.00107 -0.00062 163 4ZZ 0.00044 -0.00150 0.00403 0.00088 -0.00048 164 4XY -0.00029 0.00064 -0.00143 -0.00002 0.00007 165 4XZ 0.00081 -0.00163 0.00253 0.00049 0.00082 166 4YZ 0.00015 -0.00013 -0.00076 -0.00089 0.00080 167 19 H 1S -0.00115 0.00266 -0.00367 -0.00112 0.00440 168 2S -0.00196 0.00485 -0.00392 -0.00778 0.00881 169 20 H 1S 0.00096 -0.00152 0.00305 0.00050 -0.00322 170 2S -0.00024 0.00198 0.00213 -0.00055 0.00205 171 21 H 1S -0.00239 0.00470 -0.00825 -0.00238 0.00297 172 2S -0.00476 0.00932 -0.01719 -0.00446 0.00727 173 22 H 1S 0.00366 -0.00778 0.01081 0.00348 0.00750 174 2S 0.00036 -0.00366 0.00400 -0.00561 -0.00707 175 23 O 1S 0.00138 -0.00275 0.00780 0.00235 0.00007 176 2S -0.00354 0.00602 -0.01626 -0.00553 0.00248 177 2PX -0.01074 0.02494 -0.05075 -0.01384 0.00981 178 2PY 0.00164 0.00607 -0.00119 0.00172 -0.00297 179 2PZ -0.00162 -0.00162 -0.01183 -0.00275 0.01271 180 3S -0.00475 0.01566 -0.05157 -0.01241 -0.01107 181 3PX -0.00737 0.01981 -0.04447 -0.00925 0.00262 182 3PY 0.00083 0.00478 -0.00462 -0.00070 -0.00320 183 3PZ -0.00209 0.00022 -0.00983 -0.00192 0.01204 184 4XX 0.00007 -0.00064 0.00230 0.00024 0.00062 185 4YY -0.00018 -0.00023 0.00061 0.00025 0.00065 186 4ZZ -0.00020 -0.00072 0.00097 -0.00007 0.00105 187 4XY -0.00042 0.00126 -0.00218 -0.00069 0.00018 188 4XZ -0.00002 -0.00008 0.00047 0.00013 -0.00011 189 4YZ -0.00002 -0.00013 -0.00039 -0.00024 0.00058 81 82 83 84 85 81 3S 0.33242 82 3PX -0.03403 0.10035 83 3PY -0.00363 -0.00013 0.08717 84 3PZ 0.01089 -0.00278 -0.00140 0.08589 85 4XX -0.00154 0.00079 -0.00369 0.00601 0.00124 86 4YY -0.00469 -0.00041 0.00626 0.00025 -0.00032 87 4ZZ -0.00046 0.00212 -0.00423 -0.00719 -0.00033 88 4XY -0.00224 -0.00596 0.00085 -0.00055 -0.00005 89 4XZ 0.00101 0.00739 -0.00085 0.00277 0.00034 90 4YZ 0.00104 -0.00053 -0.00045 -0.00650 -0.00048 91 7 H 1S -0.05350 0.01782 0.00591 -0.00946 -0.00216 92 2S -0.04275 0.02219 0.01395 -0.01141 -0.00399 93 8 H 1S 0.01271 -0.01754 -0.00751 -0.00191 0.00130 94 2S 0.01688 -0.02373 -0.01095 0.00611 0.00250 95 9 H 1S 0.00465 -0.00035 0.00304 0.00156 0.00014 96 2S -0.00052 0.00494 0.00301 -0.00192 -0.00041 97 10 H 1S 0.05156 -0.00378 0.03504 0.00066 -0.00036 98 2S 0.05182 -0.00925 0.04402 0.00216 -0.00044 99 11 H 1S -0.03422 -0.00227 -0.01487 0.01275 0.00158 100 2S -0.03352 0.00230 -0.02069 0.01821 0.00322 101 12 H 1S 0.08305 0.10078 -0.04320 0.06279 0.00725 102 2S 0.00208 0.09235 -0.03419 0.05411 0.00748 103 13 H 1S 0.08679 0.00913 -0.04046 -0.11241 -0.00791 104 2S 0.00558 0.00863 -0.03156 -0.09964 -0.00755 105 14 H 1S -0.02442 -0.01583 -0.01536 -0.00519 -0.00009 106 2S -0.02555 -0.01671 -0.02009 -0.01327 0.00021 107 15 C 1S 0.00649 -0.00083 0.00191 0.00174 0.00013 108 2S -0.01233 0.00204 -0.00175 -0.00081 -0.00038 109 2PX -0.04787 0.01477 -0.00897 -0.00304 0.00043 110 2PY -0.00217 -0.00401 0.00433 0.00750 0.00134 111 2PZ -0.02981 0.00599 -0.00092 -0.00210 -0.00065 112 3S -0.02119 0.00771 -0.01130 -0.01503 -0.00187 113 3PX -0.02084 0.00743 -0.00337 -0.00302 0.00005 114 3PY -0.00550 -0.00181 0.00604 0.00164 0.00092 115 3PZ -0.01316 0.00471 -0.00680 -0.00479 0.00001 116 4XX -0.00054 0.00002 -0.00047 0.00000 -0.00009 117 4YY 0.00030 0.00082 0.00127 -0.00021 0.00004 118 4ZZ 0.00184 -0.00094 -0.00055 0.00047 0.00007 119 4XY 0.00064 -0.00038 -0.00010 0.00047 -0.00019 120 4XZ -0.00285 0.00083 -0.00082 -0.00013 0.00001 121 4YZ 0.00050 -0.00062 0.00082 0.00026 -0.00020 122 16 O 1S -0.00076 0.00021 -0.00029 0.00081 -0.00007 123 2S 0.00224 -0.00040 0.00111 -0.00253 0.00026 124 2PX 0.01742 -0.00478 0.00428 -0.00053 -0.00011 125 2PY -0.02327 0.01468 -0.00940 -0.00932 -0.00008 126 2PZ 0.00696 -0.00037 -0.00209 -0.00524 0.00011 127 3S -0.00144 -0.00008 -0.00084 0.00039 0.00009 128 3PX 0.01026 -0.00245 0.00356 0.00000 0.00006 129 3PY -0.01706 0.01214 -0.00631 -0.00758 0.00002 130 3PZ 0.01006 -0.00154 -0.00129 -0.00325 0.00004 131 4XX 0.00047 -0.00021 -0.00004 0.00019 0.00001 132 4YY 0.00041 -0.00021 0.00067 0.00019 0.00000 133 4ZZ -0.00027 0.00058 -0.00024 -0.00048 0.00007 134 4XY -0.00090 0.00037 -0.00011 0.00007 0.00006 135 4XZ -0.00019 0.00011 -0.00005 -0.00003 0.00000 136 4YZ 0.00000 0.00003 0.00003 0.00005 -0.00004 137 17 C 1S 0.00459 -0.00181 -0.00191 -0.00055 -0.00008 138 2S -0.01047 0.00318 0.00462 0.00158 0.00039 139 2PX -0.02313 0.00683 0.00851 -0.00152 0.00080 140 2PY 0.01999 -0.01108 -0.00174 -0.00118 -0.00063 141 2PZ -0.00556 0.00050 0.00034 -0.00513 -0.00083 142 3S -0.01892 0.00787 0.01005 -0.00049 0.00030 143 3PX 0.00246 -0.00140 0.00175 0.00279 0.00033 144 3PY 0.00148 -0.00249 -0.00188 -0.00269 -0.00021 145 3PZ 0.00379 -0.00525 -0.00070 0.00131 -0.00088 146 4XX 0.00449 -0.00192 -0.00121 0.00133 -0.00013 147 4YY 0.00019 -0.00009 0.00003 0.00029 0.00010 148 4ZZ -0.00436 0.00212 0.00083 -0.00169 0.00002 149 4XY -0.00014 0.00050 0.00063 -0.00101 0.00006 150 4XZ 0.00101 -0.00026 -0.00044 0.00015 0.00002 151 4YZ -0.00358 0.00218 0.00030 -0.00154 0.00009 152 18 C 1S 0.01876 -0.01462 -0.00440 -0.00385 -0.00195 153 2S -0.03697 0.02779 0.00813 0.00332 0.00391 154 2PX -0.03464 0.01940 0.01562 -0.00860 0.00841 155 2PY 0.02090 -0.01105 -0.00542 -0.01274 -0.00295 156 2PZ -0.01567 0.02687 -0.00110 -0.01875 0.00478 157 3S -0.03840 0.03704 0.01347 0.02037 0.00526 158 3PX -0.00062 -0.00196 0.00105 0.00272 0.00280 159 3PY 0.01358 -0.00961 0.00020 -0.00908 -0.00144 160 3PZ -0.00592 0.01389 -0.00535 -0.00234 0.00209 161 4XX 0.00199 -0.00381 -0.00123 -0.00056 0.00013 162 4YY -0.00066 0.00046 0.00014 -0.00039 -0.00024 163 4ZZ 0.00033 0.00092 0.00053 0.00131 -0.00011 164 4XY 0.00213 -0.00132 -0.00066 0.00053 -0.00025 165 4XZ -0.00453 0.00286 0.00145 -0.00153 0.00051 166 4YZ -0.00105 -0.00041 -0.00005 0.00071 -0.00002 167 19 H 1S 0.01185 -0.00349 -0.00166 0.00216 0.00108 168 2S 0.01497 -0.00300 -0.00667 0.00269 0.00181 169 20 H 1S -0.01685 0.00701 0.00357 -0.00656 -0.00002 170 2S -0.01643 0.01022 0.00103 -0.00973 0.00060 171 21 H 1S 0.02148 -0.00842 -0.00582 0.00567 -0.00053 172 2S 0.03709 -0.01596 -0.00987 0.00949 -0.00081 173 22 H 1S -0.00822 -0.00072 0.00451 0.01678 -0.00075 174 2S 0.00607 -0.00741 -0.00223 0.01125 -0.00209 175 23 O 1S -0.00640 0.00425 0.00386 -0.00053 0.00040 176 2S 0.00805 -0.00593 -0.00851 0.00260 -0.00070 177 2PX 0.06224 -0.03800 -0.02070 0.03029 -0.00357 178 2PY -0.05481 0.02513 0.00392 -0.00851 0.00035 179 2PZ 0.07301 -0.04256 -0.00796 0.04274 -0.00039 180 3S 0.03428 -0.02998 -0.01437 -0.00420 -0.00154 181 3PX 0.04940 -0.03354 -0.01397 0.02076 -0.00261 182 3PY -0.03727 0.01535 0.00143 -0.00633 0.00018 183 3PZ 0.05636 -0.03206 -0.00723 0.03291 -0.00086 184 4XX -0.00031 0.00121 -0.00016 0.00086 0.00012 185 4YY -0.00411 0.00181 0.00062 -0.00026 0.00005 186 4ZZ -0.00062 0.00021 0.00015 0.00068 0.00001 187 4XY 0.00185 -0.00112 -0.00083 0.00071 -0.00016 188 4XZ 0.00134 -0.00028 -0.00008 0.00015 0.00005 189 4YZ 0.00191 -0.00128 -0.00024 0.00157 0.00004 86 87 88 89 90 86 4YY 0.00127 87 4ZZ -0.00041 0.00142 88 4XY 0.00021 -0.00013 0.00084 89 4XZ -0.00002 -0.00026 -0.00053 0.00094 90 4YZ -0.00012 0.00060 0.00002 -0.00024 0.00088 91 7 H 1S 0.00626 -0.00137 0.00475 -0.00005 -0.00239 92 2S 0.00673 -0.00150 0.00264 0.00126 -0.00149 93 8 H 1S 0.00012 -0.00163 0.00040 0.00171 -0.00018 94 2S -0.00013 -0.00299 0.00086 0.00198 -0.00080 95 9 H 1S -0.00036 0.00062 -0.00084 -0.00067 0.00022 96 2S -0.00064 0.00165 -0.00172 -0.00124 0.00098 97 10 H 1S -0.00010 -0.00069 0.00157 -0.00021 -0.00089 98 2S 0.00045 -0.00184 0.00214 -0.00074 -0.00123 99 11 H 1S 0.00196 -0.00056 0.00039 0.00016 -0.00779 100 2S -0.00137 0.00023 0.00002 0.00066 -0.00754 101 12 H 1S -0.00538 -0.00152 -0.00844 0.01163 -0.00523 102 2S -0.00393 -0.00198 -0.00729 0.01034 -0.00527 103 13 H 1S -0.00567 0.01379 -0.00121 -0.00279 0.01006 104 2S -0.00420 0.01333 -0.00040 -0.00388 0.00942 105 14 H 1S 0.00236 0.00067 0.00647 -0.00147 0.00485 106 2S -0.00083 0.00262 0.00599 -0.00212 0.00514 107 15 C 1S 0.00000 -0.00039 -0.00019 -0.00015 -0.00001 108 2S 0.00005 0.00092 0.00067 0.00007 -0.00003 109 2PX -0.00081 0.00087 0.00041 0.00069 0.00051 110 2PY -0.00131 0.00044 0.00075 -0.00082 0.00145 111 2PZ 0.00006 0.00093 0.00051 -0.00039 0.00031 112 3S 0.00030 0.00240 0.00163 0.00059 0.00178 113 3PX -0.00037 0.00088 -0.00034 0.00028 0.00023 114 3PY -0.00113 0.00050 0.00061 -0.00086 0.00116 115 3PZ -0.00042 0.00090 0.00036 0.00021 0.00068 116 4XX 0.00005 0.00003 -0.00031 -0.00004 0.00013 117 4YY -0.00002 -0.00003 0.00006 0.00006 -0.00007 118 4ZZ -0.00005 -0.00002 0.00013 -0.00001 -0.00005 119 4XY 0.00005 0.00012 0.00011 -0.00008 -0.00003 120 4XZ -0.00002 0.00002 0.00006 0.00003 0.00003 121 4YZ 0.00007 0.00008 0.00009 -0.00008 -0.00006 122 16 O 1S 0.00000 0.00001 0.00027 -0.00003 0.00002 123 2S -0.00004 0.00002 -0.00067 0.00011 0.00011 124 2PX 0.00042 0.00028 -0.00148 -0.00044 0.00049 125 2PY 0.00026 0.00036 0.00004 0.00043 -0.00024 126 2PZ -0.00019 0.00034 -0.00033 0.00033 -0.00014 127 3S 0.00011 -0.00003 -0.00177 0.00011 -0.00078 128 3PX 0.00032 -0.00006 -0.00133 -0.00024 0.00008 129 3PY 0.00033 0.00008 0.00007 0.00053 -0.00018 130 3PZ -0.00005 0.00020 -0.00023 0.00021 -0.00008 131 4XX -0.00002 0.00005 0.00006 -0.00002 0.00004 132 4YY -0.00002 0.00002 0.00001 -0.00001 0.00007 133 4ZZ -0.00005 -0.00002 0.00001 0.00006 0.00006 134 4XY -0.00005 -0.00001 0.00006 0.00002 0.00001 135 4XZ 0.00001 0.00000 0.00002 0.00001 -0.00001 136 4YZ 0.00004 -0.00002 0.00002 -0.00001 -0.00002 137 17 C 1S 0.00001 -0.00011 -0.00004 -0.00008 -0.00006 138 2S -0.00019 0.00026 0.00005 0.00008 0.00023 139 2PX -0.00028 -0.00004 0.00001 0.00044 0.00021 140 2PY -0.00038 -0.00011 0.00051 -0.00071 0.00004 141 2PZ -0.00024 0.00032 0.00003 -0.00050 -0.00003 142 3S -0.00029 0.00050 0.00006 0.00019 0.00036 143 3PX 0.00019 -0.00043 -0.00001 0.00026 0.00002 144 3PY -0.00007 -0.00004 0.00050 -0.00041 -0.00001 145 3PZ -0.00017 0.00080 0.00006 -0.00071 -0.00009 146 4XX 0.00009 0.00006 -0.00001 -0.00012 -0.00002 147 4YY -0.00005 -0.00004 0.00000 0.00010 -0.00004 148 4ZZ -0.00003 -0.00003 -0.00001 0.00003 0.00005 149 4XY -0.00004 -0.00006 -0.00008 0.00006 0.00002 150 4XZ -0.00002 -0.00002 0.00000 0.00002 -0.00001 151 4YZ 0.00000 -0.00002 -0.00006 0.00009 0.00004 152 18 C 1S 0.00021 0.00025 0.00045 -0.00119 0.00006 153 2S -0.00073 -0.00097 -0.00110 0.00299 -0.00018 154 2PX -0.00302 -0.00380 -0.00079 0.00370 0.00053 155 2PY 0.00072 0.00077 0.00048 -0.00133 -0.00099 156 2PZ -0.00124 -0.00204 -0.00093 0.00149 0.00103 157 3S -0.00160 -0.00137 -0.00172 0.00417 -0.00227 158 3PX -0.00150 -0.00093 0.00001 0.00142 0.00019 159 3PY 0.00010 0.00082 0.00075 -0.00157 0.00000 160 3PZ -0.00084 -0.00024 -0.00069 0.00093 -0.00002 161 4XX -0.00014 -0.00019 0.00031 -0.00039 0.00002 162 4YY 0.00023 -0.00001 0.00007 0.00009 -0.00010 163 4ZZ 0.00000 0.00027 -0.00017 -0.00002 0.00003 164 4XY -0.00006 0.00013 -0.00007 -0.00015 0.00004 165 4XZ -0.00018 -0.00020 -0.00008 0.00014 0.00001 166 4YZ -0.00010 0.00008 -0.00006 -0.00001 0.00003 167 19 H 1S -0.00051 -0.00031 0.00024 0.00025 0.00012 168 2S -0.00065 -0.00076 -0.00011 0.00066 -0.00032 169 20 H 1S -0.00019 -0.00006 0.00000 0.00001 0.00018 170 2S 0.00006 -0.00116 -0.00008 0.00060 0.00013 171 21 H 1S 0.00033 0.00017 -0.00001 -0.00046 -0.00009 172 2S 0.00062 -0.00003 -0.00003 -0.00067 -0.00026 173 22 H 1S 0.00007 0.00132 -0.00043 0.00036 -0.00023 174 2S -0.00007 0.00265 -0.00040 -0.00099 0.00041 175 23 O 1S 0.00020 0.00008 -0.00025 0.00028 0.00006 176 2S -0.00020 0.00005 0.00051 -0.00055 -0.00023 177 2PX 0.00113 0.00199 0.00132 -0.00321 -0.00030 178 2PY 0.00089 0.00091 -0.00003 0.00016 0.00060 179 2PZ 0.00026 0.00069 0.00069 -0.00072 -0.00099 180 3S -0.00093 -0.00001 0.00152 -0.00178 0.00030 181 3PX 0.00067 0.00135 0.00117 -0.00246 0.00006 182 3PY 0.00050 0.00069 0.00005 -0.00005 0.00049 183 3PZ 0.00046 0.00066 0.00054 -0.00071 -0.00091 184 4XX 0.00001 -0.00001 -0.00007 0.00011 -0.00001 185 4YY 0.00007 0.00003 0.00001 0.00002 -0.00002 186 4ZZ 0.00000 0.00002 -0.00001 0.00000 -0.00005 187 4XY 0.00006 0.00009 0.00005 -0.00013 -0.00002 188 4XZ 0.00001 -0.00004 -0.00001 0.00002 0.00001 189 4YZ -0.00002 0.00002 0.00001 -0.00001 -0.00002 91 92 93 94 95 91 7 H 1S 0.21631 92 2S 0.17359 0.16016 93 8 H 1S -0.02090 -0.02135 0.21651 94 2S -0.02331 -0.02355 0.16822 0.15117 95 9 H 1S -0.01003 -0.02081 -0.02038 -0.02541 0.21651 96 2S -0.01740 -0.02670 -0.02541 -0.03389 0.16822 97 10 H 1S 0.00073 -0.00108 -0.01003 -0.01740 -0.02090 98 2S -0.00108 0.00162 -0.02081 -0.02670 -0.02135 99 11 H 1S -0.00631 -0.01597 0.00316 0.01061 -0.00685 100 2S -0.01340 -0.02351 0.00762 0.01891 -0.01872 101 12 H 1S -0.01325 -0.01062 0.00229 0.00485 -0.00089 102 2S -0.01296 -0.01048 0.00991 0.01257 -0.00110 103 13 H 1S -0.01083 -0.00887 -0.00685 -0.01744 0.00316 104 2S -0.01007 -0.00874 -0.01872 -0.03145 0.00762 105 14 H 1S -0.00595 -0.01477 -0.00089 -0.00130 0.00229 106 2S -0.01182 -0.01966 -0.00110 -0.00248 0.00991 107 15 C 1S -0.00678 -0.00974 -0.00024 0.00084 -0.00267 108 2S 0.01384 0.01995 -0.00096 -0.00522 0.00933 109 2PX 0.00413 0.01145 0.00000 -0.00714 0.01680 110 2PY -0.03372 -0.06575 0.00008 0.00151 0.00636 111 2PZ 0.00168 0.01072 0.00015 -0.00673 0.01264 112 3S 0.04434 0.05371 0.00677 0.00129 0.00920 113 3PX 0.00145 0.00215 -0.00096 -0.00674 0.01956 114 3PY -0.02955 -0.04461 -0.00331 -0.00328 0.00957 115 3PZ -0.00264 -0.00045 0.00437 0.00295 -0.00160 116 4XX -0.00076 -0.00074 -0.00011 -0.00057 0.00199 117 4YY 0.00035 0.00115 -0.00030 -0.00055 -0.00006 118 4ZZ -0.00060 -0.00202 0.00086 0.00179 -0.00221 119 4XY 0.00155 0.00141 -0.00083 -0.00165 0.00049 120 4XZ 0.00043 0.00133 0.00054 0.00084 -0.00043 121 4YZ 0.00120 0.00165 -0.00054 -0.00133 0.00015 122 16 O 1S 0.00020 -0.00113 0.00017 -0.00024 -0.00057 123 2S -0.00184 0.00071 -0.00063 0.00078 -0.00045 124 2PX -0.00812 -0.02271 -0.00023 -0.00241 -0.00009 125 2PY 0.01086 0.01339 0.00060 0.00298 -0.00460 126 2PZ 0.00511 -0.00176 0.00105 -0.00563 -0.00882 127 3S 0.00038 0.00967 -0.00207 -0.00358 0.01193 128 3PX -0.00620 -0.01667 -0.00048 -0.00296 0.00300 129 3PY 0.01014 0.01189 0.00026 0.00239 -0.00581 130 3PZ 0.00440 -0.00116 0.00079 -0.00373 -0.00762 131 4XX -0.00059 -0.00092 -0.00021 -0.00031 -0.00013 132 4YY -0.00045 -0.00088 -0.00017 -0.00018 -0.00040 133 4ZZ -0.00048 -0.00063 -0.00005 0.00034 -0.00103 134 4XY -0.00054 -0.00066 0.00013 0.00032 -0.00010 135 4XZ 0.00019 0.00009 -0.00003 -0.00024 0.00020 136 4YZ 0.00043 0.00094 -0.00006 0.00006 0.00025 137 17 C 1S 0.00063 0.00359 0.00058 -0.00052 0.00058 138 2S -0.00239 -0.01106 -0.00097 0.00143 -0.00097 139 2PX 0.00032 -0.00836 -0.00140 0.00129 -0.00140 140 2PY -0.00487 0.00272 0.00171 -0.00076 -0.00171 141 2PZ 0.00252 0.01289 -0.00423 -0.00058 -0.00424 142 3S -0.00385 -0.01361 -0.00395 -0.00136 -0.00395 143 3PX -0.00097 -0.00530 -0.00140 -0.00057 -0.00140 144 3PY 0.00042 0.00042 0.00112 0.00140 -0.00112 145 3PZ 0.00088 0.00486 -0.00458 -0.00285 -0.00458 146 4XX -0.00060 -0.00111 0.00011 0.00002 0.00011 147 4YY 0.00030 0.00102 -0.00013 -0.00035 -0.00013 148 4ZZ 0.00027 0.00050 0.00000 0.00026 0.00000 149 4XY -0.00010 0.00017 0.00004 -0.00041 -0.00004 150 4XZ -0.00026 0.00026 -0.00002 -0.00007 -0.00002 151 4YZ 0.00063 -0.00032 0.00024 0.00016 -0.00024 152 18 C 1S 0.00768 0.01078 -0.00267 -0.00384 -0.00024 153 2S -0.01792 -0.02135 0.00933 0.01440 -0.00096 154 2PX -0.02582 -0.03668 0.01680 0.02676 0.00000 155 2PY 0.02507 0.05857 -0.00636 -0.01194 -0.00008 156 2PZ -0.01077 -0.02245 0.01264 0.02876 0.00015 157 3S -0.03962 -0.04204 0.00920 0.01249 0.00677 158 3PX -0.02230 -0.02336 0.01956 0.02494 -0.00096 159 3PY 0.00270 0.01162 -0.00957 -0.01239 0.00331 160 3PZ -0.00848 -0.01350 -0.00160 0.00447 0.00437 161 4XX -0.00122 -0.00302 0.00199 0.00299 -0.00011 162 4YY 0.00643 0.00807 -0.00006 -0.00058 -0.00030 163 4ZZ -0.00193 -0.00285 -0.00221 -0.00320 0.00086 164 4XY -0.00440 -0.00176 -0.00049 -0.00096 0.00083 165 4XZ -0.00012 -0.00148 -0.00043 -0.00043 0.00054 166 4YZ -0.00396 -0.00313 -0.00015 -0.00065 0.00054 167 19 H 1S -0.00690 -0.01934 0.00374 0.00956 -0.00822 168 2S -0.01432 -0.02761 0.00944 0.01930 -0.01995 169 20 H 1S 0.00137 0.00388 -0.00126 0.00162 -0.00126 170 2S 0.00292 0.00844 0.00436 0.00567 0.00436 171 21 H 1S -0.00257 -0.00335 0.00075 -0.00032 0.00075 172 2S -0.00234 -0.00147 -0.00028 -0.00157 -0.00028 173 22 H 1S -0.01461 -0.01756 -0.00822 -0.01585 0.00374 174 2S -0.01584 -0.01778 -0.01995 -0.02942 0.00944 175 23 O 1S 0.00223 -0.00537 -0.00057 0.00008 0.00017 176 2S -0.00459 0.01047 -0.00045 -0.00153 -0.00063 177 2PX -0.01500 -0.01903 -0.00009 0.00720 -0.00023 178 2PY 0.00665 -0.02770 0.00460 0.01008 -0.00060 179 2PZ -0.00508 -0.00311 -0.00882 -0.00219 0.00105 180 3S -0.00877 0.02013 0.01193 0.01092 -0.00207 181 3PX -0.01229 -0.01421 0.00300 0.00826 -0.00048 182 3PY 0.00414 -0.01956 0.00581 0.00997 -0.00026 183 3PZ -0.00165 0.00132 -0.00762 -0.00411 0.00080 184 4XX -0.00103 -0.00156 -0.00013 0.00019 -0.00021 185 4YY 0.00144 -0.00082 -0.00040 -0.00022 -0.00017 186 4ZZ 0.00014 0.00002 -0.00103 -0.00137 -0.00005 187 4XY -0.00016 -0.00015 0.00010 0.00044 -0.00013 188 4XZ 0.00010 -0.00016 0.00020 0.00040 -0.00003 189 4YZ -0.00095 -0.00124 -0.00025 0.00017 0.00006 96 97 98 99 100 96 2S 0.15117 97 10 H 1S -0.02331 0.21631 98 2S -0.02355 0.17359 0.16015 99 11 H 1S -0.01744 -0.01083 -0.00887 0.21454 100 2S -0.03145 -0.01007 -0.00874 0.17424 0.16411 101 12 H 1S -0.00130 -0.00595 -0.01477 0.01564 0.02891 102 2S -0.00247 -0.01182 -0.01966 0.03098 0.04335 103 13 H 1S 0.01061 -0.00630 -0.01597 -0.02650 -0.02827 104 2S 0.01891 -0.01339 -0.02350 -0.02826 -0.02860 105 14 H 1S 0.00485 -0.01325 -0.01062 -0.02451 -0.05074 106 2S 0.01257 -0.01296 -0.01048 -0.04693 -0.05375 107 15 C 1S -0.00384 0.00767 0.01078 0.00554 0.00249 108 2S 0.01440 -0.01792 -0.02135 -0.01142 -0.00754 109 2PX 0.02676 -0.02582 -0.03668 -0.01707 -0.01925 110 2PY 0.01194 -0.02507 -0.05857 -0.00660 0.00283 111 2PZ 0.02876 -0.01078 -0.02246 -0.00090 -0.01876 112 3S 0.01249 -0.03962 -0.04204 -0.03437 -0.02449 113 3PX 0.02494 -0.02230 -0.02336 -0.00253 -0.00195 114 3PY 0.01239 -0.00270 -0.01162 -0.00835 -0.00404 115 3PZ 0.00447 -0.00848 -0.01350 -0.00073 -0.00496 116 4XX 0.00299 -0.00122 -0.00303 -0.00008 -0.00224 117 4YY -0.00058 0.00643 0.00807 -0.00028 -0.00014 118 4ZZ -0.00320 -0.00193 -0.00285 0.00066 0.00270 119 4XY 0.00096 0.00440 0.00176 -0.00064 -0.00084 120 4XZ -0.00043 -0.00012 -0.00148 -0.00138 -0.00167 121 4YZ 0.00065 0.00396 0.00313 0.00001 -0.00088 122 16 O 1S 0.00008 0.00223 -0.00537 -0.00117 0.00108 123 2S -0.00153 -0.00460 0.01047 0.00118 -0.00333 124 2PX 0.00720 -0.01500 -0.01903 0.00802 0.01221 125 2PY -0.01008 -0.00665 0.02770 -0.00171 -0.00244 126 2PZ -0.00219 -0.00508 -0.00311 -0.00314 0.01722 127 3S 0.01092 -0.00877 0.02013 0.01208 0.00125 128 3PX 0.00825 -0.01229 -0.01421 0.00856 0.01187 129 3PY -0.00997 -0.00414 0.01956 -0.00234 -0.00252 130 3PZ -0.00411 -0.00165 0.00132 -0.00303 0.01177 131 4XX 0.00019 -0.00103 -0.00156 -0.00054 -0.00023 132 4YY -0.00022 0.00144 -0.00082 -0.00061 -0.00030 133 4ZZ -0.00137 0.00014 0.00002 -0.00064 0.00001 134 4XY -0.00044 0.00016 0.00015 -0.00047 -0.00034 135 4XZ 0.00040 0.00010 -0.00016 -0.00004 -0.00014 136 4YZ -0.00017 0.00095 0.00124 0.00017 -0.00065 137 17 C 1S -0.00052 0.00063 0.00359 -0.00004 -0.00152 138 2S 0.00143 -0.00239 -0.01106 -0.00007 0.00400 139 2PX 0.00129 0.00032 -0.00836 -0.00159 0.00272 140 2PY 0.00076 0.00487 -0.00272 -0.00205 0.00175 141 2PZ -0.00058 0.00252 0.01289 0.00291 0.00121 142 3S -0.00136 -0.00385 -0.01361 0.00100 0.00759 143 3PX -0.00057 -0.00097 -0.00530 -0.00284 -0.00235 144 3PY -0.00140 -0.00042 -0.00042 -0.00037 0.00283 145 3PZ -0.00285 0.00088 0.00486 0.00351 0.00645 146 4XX 0.00002 -0.00060 -0.00111 0.00024 0.00017 147 4YY -0.00035 0.00030 0.00102 -0.00042 -0.00004 148 4ZZ 0.00026 0.00027 0.00050 0.00014 -0.00043 149 4XY 0.00041 0.00010 -0.00017 0.00015 0.00050 150 4XZ -0.00007 -0.00026 0.00026 -0.00009 -0.00020 151 4YZ -0.00016 -0.00063 0.00032 0.00003 0.00053 152 18 C 1S 0.00084 -0.00678 -0.00974 -0.00194 -0.00383 153 2S -0.00522 0.01384 0.01995 0.00284 0.00787 154 2PX -0.00714 0.00413 0.01145 0.00593 0.01414 155 2PY -0.00151 0.03372 0.06575 -0.00305 -0.01016 156 2PZ -0.00672 0.00168 0.01072 0.00601 0.01281 157 3S 0.00129 0.04434 0.05371 0.02580 0.03046 158 3PX -0.00674 0.00145 0.00215 0.00447 0.01041 159 3PY 0.00328 0.02955 0.04461 -0.00288 -0.00797 160 3PZ 0.00295 -0.00264 -0.00045 0.01024 0.01146 161 4XX -0.00057 -0.00076 -0.00074 0.00106 0.00146 162 4YY -0.00055 0.00035 0.00115 -0.00054 -0.00083 163 4ZZ 0.00179 -0.00060 -0.00202 -0.00043 -0.00075 164 4XY 0.00165 -0.00155 -0.00141 -0.00047 -0.00082 165 4XZ 0.00084 0.00043 0.00133 0.00015 0.00030 166 4YZ 0.00133 -0.00120 -0.00165 -0.00015 -0.00065 167 19 H 1S -0.01585 -0.01461 -0.01756 -0.00215 0.01544 168 2S -0.02942 -0.01584 -0.01777 0.01226 0.02888 169 20 H 1S 0.00162 0.00137 0.00388 0.00094 -0.00107 170 2S 0.00567 0.00292 0.00844 -0.00311 -0.01190 171 21 H 1S -0.00032 -0.00257 -0.00335 0.00083 0.00016 172 2S -0.00157 -0.00234 -0.00147 -0.00017 -0.00222 173 22 H 1S 0.00956 -0.00690 -0.01934 -0.00279 -0.00495 174 2S 0.01930 -0.01432 -0.02761 -0.00538 -0.01164 175 23 O 1S -0.00024 0.00020 -0.00113 0.00017 -0.00005 176 2S 0.00078 -0.00184 0.00072 0.00058 0.00109 177 2PX -0.00241 -0.00812 -0.02271 0.00118 0.00201 178 2PY -0.00298 -0.01086 -0.01338 -0.00070 0.00392 179 2PZ -0.00563 0.00511 -0.00176 -0.00076 -0.00076 180 3S -0.00358 0.00038 0.00967 -0.00452 -0.00141 181 3PX -0.00296 -0.00620 -0.01667 -0.00230 -0.00189 182 3PY -0.00239 -0.01014 -0.01189 0.00010 0.00454 183 3PZ -0.00373 0.00440 -0.00116 -0.00059 -0.00118 184 4XX -0.00031 -0.00059 -0.00092 0.00023 0.00047 185 4YY -0.00018 -0.00045 -0.00088 0.00042 0.00069 186 4ZZ 0.00034 -0.00048 -0.00063 0.00022 -0.00019 187 4XY -0.00032 0.00054 0.00066 -0.00002 -0.00007 188 4XZ -0.00024 0.00019 0.00009 -0.00005 -0.00007 189 4YZ -0.00006 -0.00043 -0.00094 0.00004 0.00023 101 102 103 104 105 101 12 H 1S 0.21402 102 2S 0.16970 0.15287 103 13 H 1S -0.02451 -0.04693 0.21454 104 2S -0.05074 -0.05375 0.17424 0.16411 105 14 H 1S -0.02859 -0.03263 0.01564 0.02891 0.21402 106 2S -0.03263 -0.03424 0.03098 0.04336 0.16970 107 15 C 1S 0.00060 0.00034 -0.00194 -0.00383 -0.00924 108 2S -0.00163 -0.00194 0.00284 0.00787 0.01999 109 2PX 0.00195 0.00644 0.00593 0.01414 0.02379 110 2PY -0.00334 -0.00371 0.00305 0.01016 0.01309 111 2PZ -0.00233 0.00041 0.00601 0.01281 0.01618 112 3S -0.00569 -0.00542 0.02580 0.03046 0.04328 113 3PX 0.00192 0.00551 0.00447 0.01041 0.00675 114 3PY -0.00677 -0.00618 0.00288 0.00797 0.01620 115 3PZ 0.00106 0.00191 0.01025 0.01146 0.01526 116 4XX 0.00026 0.00075 0.00106 0.00146 -0.00324 117 4YY 0.00017 0.00015 -0.00054 -0.00083 0.00014 118 4ZZ 0.00013 -0.00042 -0.00043 -0.00075 0.00093 119 4XY -0.00060 -0.00136 0.00047 0.00082 0.00089 120 4XZ 0.00007 0.00019 0.00015 0.00030 0.00176 121 4YZ -0.00089 -0.00123 0.00015 0.00065 0.00004 122 16 O 1S -0.00091 -0.00218 0.00017 -0.00005 0.00296 123 2S 0.00248 0.00557 0.00058 0.00109 -0.00529 124 2PX 0.00081 -0.00008 0.00118 0.00201 -0.02035 125 2PY 0.00101 -0.00028 0.00070 -0.00392 0.00099 126 2PZ 0.00151 -0.00054 -0.00076 -0.00076 -0.00432 127 3S 0.00547 0.01125 -0.00452 -0.00141 -0.02320 128 3PX 0.00180 0.00198 -0.00230 -0.00189 -0.01935 129 3PY 0.00191 0.00063 -0.00011 -0.00454 0.00225 130 3PZ 0.00096 -0.00148 -0.00059 -0.00118 -0.00361 131 4XX -0.00015 -0.00042 0.00023 0.00047 0.00127 132 4YY -0.00009 -0.00002 0.00042 0.00069 0.00032 133 4ZZ 0.00032 0.00036 0.00022 -0.00019 0.00052 134 4XY 0.00002 0.00007 0.00002 0.00007 0.00088 135 4XZ 0.00002 -0.00011 -0.00005 -0.00007 0.00022 136 4YZ -0.00017 -0.00024 -0.00004 -0.00023 0.00000 137 17 C 1S -0.00006 -0.00053 -0.00004 -0.00152 -0.00006 138 2S 0.00058 0.00219 -0.00007 0.00400 0.00058 139 2PX 0.00201 0.00793 -0.00159 0.00273 0.00201 140 2PY -0.00485 -0.00646 0.00205 -0.00175 0.00485 141 2PZ -0.00303 0.00032 0.00291 0.00121 -0.00303 142 3S 0.00044 0.00431 0.00100 0.00759 0.00044 143 3PX 0.00110 0.00023 -0.00284 -0.00235 0.00110 144 3PY -0.00397 -0.00502 0.00037 -0.00283 0.00397 145 3PZ -0.00449 -0.00448 0.00351 0.00645 -0.00450 146 4XX -0.00055 -0.00203 0.00024 0.00017 -0.00055 147 4YY 0.00051 0.00084 -0.00042 -0.00004 0.00051 148 4ZZ 0.00020 0.00118 0.00014 -0.00043 0.00020 149 4XY 0.00059 0.00122 -0.00015 -0.00050 -0.00059 150 4XZ 0.00020 0.00008 -0.00009 -0.00020 0.00020 151 4YZ 0.00046 0.00097 -0.00003 -0.00053 -0.00046 152 18 C 1S -0.00924 -0.01157 0.00554 0.00249 0.00060 153 2S 0.01999 0.02846 -0.01142 -0.00755 -0.00163 154 2PX 0.02379 0.05144 -0.01707 -0.01925 0.00194 155 2PY -0.01309 -0.01869 0.00660 -0.00283 0.00334 156 2PZ 0.01618 0.02738 -0.00090 -0.01876 -0.00233 157 3S 0.04328 0.05220 -0.03437 -0.02449 -0.00569 158 3PX 0.00675 0.01465 -0.00253 -0.00195 0.00192 159 3PY -0.01620 -0.02030 0.00835 0.00404 0.00677 160 3PZ 0.01526 0.01781 -0.00073 -0.00496 0.00106 161 4XX -0.00324 -0.00332 -0.00008 -0.00224 0.00026 162 4YY 0.00014 0.00025 -0.00028 -0.00014 0.00017 163 4ZZ 0.00093 0.00019 0.00066 0.00270 0.00013 164 4XY -0.00089 -0.00154 0.00064 0.00084 0.00060 165 4XZ 0.00176 0.00351 -0.00138 -0.00167 0.00007 166 4YZ -0.00004 -0.00008 -0.00001 0.00088 0.00089 167 19 H 1S 0.00190 0.00037 -0.00279 -0.00495 0.00298 168 2S 0.00768 0.00627 -0.00538 -0.01164 -0.00482 169 20 H 1S 0.00000 0.00457 0.00094 -0.00107 0.00000 170 2S 0.00379 0.00819 -0.00311 -0.01190 0.00379 171 21 H 1S -0.00225 -0.00880 0.00083 0.00016 -0.00225 172 2S -0.00366 -0.01398 -0.00017 -0.00222 -0.00366 173 22 H 1S 0.00298 -0.00071 -0.00215 0.01544 0.00190 174 2S -0.00482 -0.01327 0.01226 0.02888 0.00768 175 23 O 1S 0.00296 0.00357 -0.00117 0.00108 -0.00091 176 2S -0.00529 -0.00734 0.00118 -0.00332 0.00248 177 2PX -0.02035 -0.04530 0.00802 0.01221 0.00082 178 2PY -0.00099 -0.00285 0.00171 0.00244 -0.00101 179 2PZ -0.00431 -0.01727 -0.00314 0.01722 0.00151 180 3S -0.02320 -0.02389 0.01208 0.00125 0.00547 181 3PX -0.01935 -0.03632 0.00856 0.01187 0.00180 182 3PY -0.00225 -0.00295 0.00234 0.00252 -0.00191 183 3PZ -0.00361 -0.01553 -0.00303 0.01177 0.00096 184 4XX 0.00127 0.00107 -0.00054 -0.00023 -0.00015 185 4YY 0.00032 0.00041 -0.00061 -0.00030 -0.00009 186 4ZZ 0.00052 0.00046 -0.00064 0.00001 0.00032 187 4XY -0.00088 -0.00192 0.00047 0.00034 -0.00002 188 4XZ 0.00022 0.00014 -0.00004 -0.00014 0.00002 189 4YZ 0.00000 -0.00030 -0.00017 0.00065 0.00017 106 107 108 109 110 106 2S 0.15287 107 15 C 1S -0.01157 2.05254 108 2S 0.02846 -0.05928 0.32896 109 2PX 0.05144 -0.01331 0.02738 0.33464 110 2PY 0.01869 0.00246 -0.00456 0.02960 0.40769 111 2PZ 0.02738 0.00851 -0.01039 0.03819 -0.02189 112 3S 0.05220 -0.19613 0.29297 0.05335 -0.03185 113 3PX 0.01465 -0.01925 0.03917 0.10689 0.01745 114 3PY 0.02030 0.01378 -0.01493 0.02758 0.16247 115 3PZ 0.01781 -0.00328 -0.01062 0.01479 -0.00764 116 4XX -0.00333 -0.01353 -0.00748 -0.01205 0.00830 117 4YY 0.00025 -0.01473 -0.00563 0.00257 -0.01812 118 4ZZ 0.00019 -0.01628 -0.00169 0.00319 0.01250 119 4XY 0.00154 -0.00049 0.00088 0.00910 -0.00014 120 4XZ 0.00351 -0.00034 0.00051 0.01768 0.00010 121 4YZ 0.00008 0.00212 -0.00435 -0.00032 -0.00283 122 16 O 1S 0.00357 0.00301 -0.00495 0.03000 -0.00447 123 2S -0.00734 -0.00576 0.00585 -0.06957 0.01703 124 2PX -0.04530 -0.05677 0.11463 -0.28067 0.09313 125 2PY 0.00285 0.02311 -0.04326 0.09684 -0.00819 126 2PZ -0.01728 0.01888 -0.04206 0.10391 -0.02583 127 3S -0.02389 0.02239 -0.02824 -0.04965 -0.03044 128 3PX -0.03632 -0.02544 0.05740 -0.16519 0.05656 129 3PY 0.00295 0.01687 -0.03333 0.07430 -0.01874 130 3PZ -0.01553 0.00727 -0.01848 0.04255 -0.01609 131 4XX 0.00107 -0.00609 0.00979 -0.00326 0.00747 132 4YY 0.00041 -0.00077 -0.00025 -0.00389 -0.00047 133 4ZZ 0.00046 0.00022 -0.00223 0.00276 0.00302 134 4XY 0.00192 0.00421 -0.00800 0.01315 0.00478 135 4XZ 0.00014 0.00315 -0.00499 0.00358 -0.00164 136 4YZ 0.00030 -0.00124 0.00246 -0.00433 -0.00297 137 17 C 1S -0.00053 -0.00267 0.00474 -0.00774 -0.01082 138 2S 0.00219 0.00428 -0.01225 0.01801 0.03270 139 2PX 0.00793 0.01092 -0.02770 0.03394 0.01983 140 2PY 0.00646 0.00077 -0.00336 0.04256 -0.02213 141 2PZ 0.00032 -0.00723 0.01691 -0.01993 -0.02162 142 3S 0.00431 0.00814 -0.00751 0.03268 0.05036 143 3PX 0.00023 0.00977 -0.01682 0.01270 0.01706 144 3PY 0.00502 0.00097 -0.00256 0.03630 0.00122 145 3PZ -0.00448 -0.00584 0.01183 -0.01841 -0.01772 146 4XX -0.00203 -0.00191 0.00408 -0.01021 0.00059 147 4YY 0.00084 0.00157 -0.00372 0.01013 -0.00432 148 4ZZ 0.00118 -0.00039 0.00060 -0.00205 0.00152 149 4XY -0.00122 -0.00075 0.00139 -0.00413 -0.00143 150 4XZ 0.00008 -0.00016 0.00002 0.00262 0.00027 151 4YZ -0.00097 -0.00004 -0.00001 -0.00113 0.00282 152 18 C 1S 0.00034 0.01028 -0.02173 -0.00030 0.06299 153 2S -0.00194 -0.02173 0.03359 -0.00179 -0.13063 154 2PX 0.00644 -0.00030 -0.00179 0.02996 -0.00203 155 2PY 0.00371 -0.06299 0.13063 0.00203 -0.33449 156 2PZ 0.00041 -0.00325 0.00342 -0.00463 0.01191 157 3S -0.00542 0.01626 0.00820 -0.00091 -0.13720 158 3PX 0.00551 0.00330 -0.00882 0.01943 -0.00648 159 3PY 0.00618 -0.00431 0.02602 0.00189 -0.13213 160 3PZ 0.00191 -0.00178 0.01234 -0.00300 0.01071 161 4XX 0.00075 0.00265 -0.00626 0.00026 0.01279 162 4YY 0.00015 -0.00740 0.01349 -0.00020 -0.01269 163 4ZZ -0.00042 0.00244 -0.00604 -0.00040 0.00878 164 4XY 0.00136 -0.00047 0.00130 0.00747 0.00057 165 4XZ 0.00019 -0.00003 0.00008 -0.00044 -0.00066 166 4YZ 0.00123 0.00074 -0.00101 0.00174 0.00005 167 19 H 1S -0.00071 -0.05763 0.11324 0.00147 0.11408 168 2S -0.01326 -0.01225 0.02742 -0.01353 0.09789 169 20 H 1S 0.00457 -0.00076 0.00147 -0.00367 0.00295 170 2S 0.00819 0.00118 -0.00356 -0.00139 -0.00611 171 21 H 1S -0.00880 -0.00617 0.01449 -0.03057 0.00515 172 2S -0.01398 -0.00573 0.01384 -0.04579 -0.00586 173 22 H 1S 0.00037 0.01071 -0.02355 0.00496 0.03369 174 2S 0.00627 0.01151 -0.02129 0.00708 0.05732 175 23 O 1S -0.00218 -0.00075 0.00408 -0.00779 -0.00022 176 2S 0.00557 0.00368 -0.01044 0.02030 0.01113 177 2PX -0.00008 0.00381 -0.00951 -0.00864 0.04550 178 2PY 0.00028 0.02055 -0.04469 0.02863 0.06890 179 2PZ -0.00054 -0.00300 0.00581 0.00750 -0.02970 180 3S 0.01125 -0.00570 -0.00529 0.03894 -0.02824 181 3PX 0.00198 0.00227 -0.00810 -0.00352 0.03168 182 3PY -0.00063 0.01446 -0.03411 0.02023 0.05686 183 3PZ -0.00148 -0.00300 0.00484 0.00564 -0.02529 184 4XX -0.00042 0.00019 0.00003 -0.00075 0.00310 185 4YY -0.00002 0.00131 -0.00148 0.00092 0.00343 186 4ZZ 0.00036 0.00051 -0.00013 0.00067 0.00296 187 4XY -0.00007 -0.00062 0.00115 -0.00116 -0.00579 188 4XZ -0.00011 -0.00009 0.00000 0.00011 0.00030 189 4YZ 0.00024 0.00044 -0.00124 0.00167 0.00324 111 112 113 114 115 111 2PZ 0.40724 112 3S -0.01930 0.34389 113 3PX 0.00439 0.04865 0.05732 114 3PY -0.00410 -0.04058 0.00780 0.08090 115 3PZ 0.15193 -0.00055 0.00290 -0.00075 0.06381 116 4XX 0.01701 -0.01028 -0.00582 0.00208 0.00439 117 4YY -0.00242 -0.00382 -0.00047 -0.00464 -0.00037 118 4ZZ -0.01623 0.00157 0.00332 0.00385 -0.00478 119 4XY -0.00038 0.00355 0.00283 -0.00073 0.00040 120 4XZ 0.00132 0.00214 0.00181 0.00075 -0.00006 121 4YZ 0.01420 -0.00599 -0.00064 -0.00045 0.00474 122 16 O 1S -0.01600 0.04195 -0.00167 -0.00752 0.00853 123 2S 0.03729 -0.10367 0.00829 0.01599 -0.01891 124 2PX 0.12596 0.09145 -0.04727 0.02047 0.06283 125 2PY -0.03803 -0.08873 0.01178 0.05527 -0.01677 126 2PZ -0.04140 0.00223 0.12478 -0.00959 0.01551 127 3S 0.03758 -0.15876 0.01848 0.00708 -0.02920 128 3PX 0.06068 0.04545 -0.01751 0.01164 0.03397 129 3PY -0.03358 -0.06302 0.01140 0.03214 -0.01337 130 3PZ -0.03799 0.00930 0.07764 -0.00669 0.00774 131 4XX 0.00646 0.00894 0.00037 0.00263 0.00291 132 4YY 0.00148 0.00287 -0.00144 -0.00262 0.00118 133 4ZZ -0.00815 0.00023 0.00002 0.00122 -0.00241 134 4XY -0.00640 -0.00795 0.00236 0.00362 -0.00291 135 4XZ 0.00604 -0.00296 0.00137 -0.00041 0.00325 136 4YZ 0.00061 0.00111 -0.00498 -0.00107 -0.00074 137 17 C 1S 0.00413 0.00540 -0.00460 -0.00812 0.00146 138 2S -0.00931 -0.00571 0.00731 0.01900 0.00130 139 2PX -0.01914 -0.04627 0.01985 0.00475 -0.01060 140 2PY -0.03223 0.02409 0.04276 -0.03221 -0.01417 141 2PZ 0.00591 0.02968 -0.02145 -0.00464 -0.00360 142 3S -0.01661 0.00626 0.00649 0.02715 0.00025 143 3PX -0.01679 -0.02163 0.00882 0.00418 -0.00504 144 3PY -0.02989 0.00618 0.02049 0.00021 -0.00851 145 3PZ 0.00344 0.01992 -0.00108 -0.00553 0.00236 146 4XX 0.00537 0.00449 -0.00193 0.00018 0.00383 147 4YY -0.00462 -0.00364 0.00626 -0.00235 -0.00233 148 4ZZ 0.00123 -0.00106 -0.00478 0.00107 -0.00109 149 4XY 0.00155 0.00198 0.00286 -0.00307 0.00019 150 4XZ -0.00141 0.00202 0.00051 0.00029 -0.00039 151 4YZ -0.00016 -0.00021 -0.00046 0.00313 0.00133 152 18 C 1S -0.00325 0.01626 0.00330 0.00431 -0.00179 153 2S 0.00342 0.00820 -0.00882 -0.02602 0.01234 154 2PX -0.00463 -0.00091 0.01943 -0.00189 -0.00300 155 2PY -0.01192 0.13720 0.00648 -0.13213 -0.01072 156 2PZ 0.01348 0.02906 -0.00005 0.01442 0.02305 157 3S 0.02906 -0.05135 -0.00672 -0.01107 0.01617 158 3PX -0.00005 -0.00672 0.00754 0.00194 0.00362 159 3PY -0.01443 0.01106 -0.00194 -0.03931 -0.00829 160 3PZ 0.02305 0.01617 0.00362 0.00829 0.01562 161 4XX -0.00085 -0.00655 -0.00104 0.00626 0.00025 162 4YY 0.00013 0.01568 0.00159 -0.00736 -0.00091 163 4ZZ -0.00159 -0.00777 0.00006 0.00353 -0.00091 164 4XY 0.00179 0.00360 0.00262 -0.00037 0.00043 165 4XZ 0.00016 -0.00127 -0.00007 -0.00018 -0.00073 166 4YZ 0.01066 -0.00426 -0.00016 0.00103 0.00356 167 19 H 1S -0.24779 0.10969 0.02305 0.03612 -0.08952 168 2S -0.21735 0.02956 0.01367 0.03191 -0.07270 169 20 H 1S 0.00167 0.00334 -0.01828 0.00556 -0.00514 170 2S 0.00389 -0.01180 -0.02823 -0.00050 -0.01063 171 21 H 1S 0.01348 0.02632 -0.00764 0.00463 0.01335 172 2S 0.01185 0.02301 -0.00588 -0.00329 0.01392 173 22 H 1S 0.01649 -0.05363 -0.00300 0.01854 0.00145 174 2S 0.03112 -0.04370 0.00185 0.02175 0.00636 175 23 O 1S 0.00462 -0.02083 -0.00406 0.00787 -0.00110 176 2S -0.00780 0.04283 0.00753 -0.01228 0.00431 177 2PX 0.00248 -0.00907 -0.01238 0.03202 0.01721 178 2PY -0.00960 -0.12940 -0.01574 0.08867 0.00843 179 2PZ -0.00813 0.02559 0.00920 -0.01907 0.00258 180 3S -0.03708 0.07922 0.02406 -0.04174 -0.00899 181 3PX -0.00225 -0.00611 -0.01070 0.02106 0.00923 182 3PY -0.00830 -0.08965 -0.00884 0.06459 0.00545 183 3PZ -0.01022 0.01856 0.00791 -0.01611 -0.00018 184 4XX 0.00127 0.00004 -0.00040 0.00206 0.00147 185 4YY 0.00093 -0.00640 -0.00057 0.00422 0.00082 186 4ZZ 0.00137 -0.00168 -0.00032 0.00110 -0.00034 187 4XY 0.00043 -0.00033 -0.00128 -0.00071 0.00090 188 4XZ -0.00106 0.00041 0.00053 -0.00027 -0.00027 189 4YZ -0.00018 -0.00057 0.00083 0.00138 0.00032 116 117 118 119 120 116 4XX 0.00333 117 4YY -0.00089 0.00176 118 4ZZ -0.00128 -0.00034 0.00206 119 4XY -0.00043 -0.00004 0.00025 0.00125 120 4XZ -0.00024 0.00017 -0.00023 0.00051 0.00178 121 4YZ 0.00052 0.00029 -0.00057 -0.00016 -0.00012 122 16 O 1S -0.00607 0.00117 0.00229 0.00460 0.00370 123 2S 0.01498 -0.00267 -0.00468 -0.01033 -0.00841 124 2PX 0.00761 -0.00911 0.00021 -0.01067 -0.02383 125 2PY -0.01440 0.01434 0.00066 -0.01494 0.00536 126 2PZ -0.02830 0.00537 0.02164 0.00515 -0.01530 127 3S 0.01541 0.00175 -0.00741 -0.01558 -0.00866 128 3PX 0.00257 -0.00544 0.00232 -0.00558 -0.01614 129 3PY -0.01105 0.01020 0.00112 -0.00900 0.00389 130 3PZ -0.01959 0.00368 0.01506 0.00189 -0.01222 131 4XX 0.00002 -0.00044 0.00009 -0.00028 -0.00036 132 4YY 0.00074 -0.00065 -0.00009 0.00109 -0.00008 133 4ZZ -0.00065 0.00009 0.00055 0.00008 0.00030 134 4XY -0.00036 0.00026 0.00032 0.00017 0.00100 135 4XZ -0.00034 0.00018 0.00012 0.00021 -0.00005 136 4YZ 0.00075 0.00007 -0.00087 -0.00022 0.00059 137 17 C 1S 0.00023 0.00089 -0.00124 -0.00190 -0.00019 138 2S -0.00019 -0.00261 0.00261 0.00443 -0.00004 139 2PX 0.00314 -0.00369 0.00294 0.00543 -0.00202 140 2PY -0.00297 -0.00173 0.00507 0.00829 -0.00037 141 2PZ -0.00088 0.00310 -0.00299 -0.00563 0.00193 142 3S -0.00231 -0.00245 0.00323 0.00429 0.00198 143 3PX -0.00035 -0.00188 0.00292 0.00248 -0.00136 144 3PY -0.00477 0.00079 0.00348 0.00305 0.00070 145 3PZ -0.00178 0.00168 -0.00001 -0.00213 -0.00210 146 4XX -0.00018 -0.00007 0.00008 -0.00002 -0.00080 147 4YY -0.00056 0.00023 0.00056 -0.00004 -0.00013 148 4ZZ 0.00096 -0.00010 -0.00084 -0.00010 0.00081 149 4XY 0.00008 -0.00037 0.00035 0.00016 -0.00080 150 4XZ -0.00055 0.00023 0.00019 -0.00036 0.00025 151 4YZ -0.00079 0.00033 0.00028 -0.00052 -0.00034 152 18 C 1S 0.00265 -0.00740 0.00244 0.00047 -0.00003 153 2S -0.00626 0.01349 -0.00604 -0.00130 0.00008 154 2PX 0.00026 -0.00020 -0.00040 -0.00747 -0.00044 155 2PY -0.01279 0.01269 -0.00878 0.00057 0.00066 156 2PZ -0.00085 0.00013 -0.00160 -0.00179 0.00016 157 3S -0.00655 0.01568 -0.00777 -0.00360 -0.00127 158 3PX -0.00104 0.00159 0.00006 -0.00262 -0.00007 159 3PY -0.00626 0.00736 -0.00353 -0.00037 0.00018 160 3PZ 0.00025 -0.00091 -0.00091 -0.00043 -0.00073 161 4XX 0.00030 -0.00035 0.00029 0.00023 0.00013 162 4YY -0.00035 0.00008 -0.00035 -0.00005 -0.00001 163 4ZZ 0.00029 -0.00035 0.00051 -0.00006 -0.00019 164 4XY -0.00023 0.00005 0.00006 0.00023 0.00050 165 4XZ 0.00013 -0.00001 -0.00019 -0.00050 0.00006 166 4YZ 0.00049 -0.00001 -0.00042 0.00005 0.00006 167 19 H 1S -0.01268 -0.00507 0.01472 0.00116 -0.00138 168 2S -0.01168 -0.00366 0.01523 0.00067 -0.00294 169 20 H 1S 0.00222 0.00010 -0.00253 -0.00109 0.00304 170 2S 0.00508 0.00024 -0.00516 -0.00204 0.00581 171 21 H 1S -0.00242 0.00049 0.00048 -0.00067 -0.00135 172 2S -0.00329 0.00081 0.00153 -0.00140 -0.00388 173 22 H 1S 0.00243 0.00092 0.00054 0.00047 -0.00044 174 2S 0.00395 -0.00278 0.00152 0.00127 -0.00072 175 23 O 1S 0.00015 -0.00089 -0.00042 0.00006 -0.00016 176 2S -0.00033 0.00125 0.00105 -0.00010 0.00053 177 2PX -0.00116 0.00182 0.00154 0.00731 0.00090 178 2PY -0.00254 0.00257 0.00080 0.00368 0.00078 179 2PZ -0.00050 -0.00132 0.00197 -0.00163 -0.00280 180 3S -0.00350 0.00269 0.00270 -0.00180 0.00059 181 3PX -0.00019 0.00054 0.00102 0.00459 0.00111 182 3PY -0.00188 0.00183 0.00100 0.00208 0.00039 183 3PZ -0.00098 -0.00037 0.00173 -0.00042 -0.00193 184 4XX -0.00012 0.00018 0.00002 -0.00008 -0.00002 185 4YY 0.00005 -0.00010 0.00000 0.00046 -0.00005 186 4ZZ 0.00025 -0.00021 -0.00003 -0.00013 0.00014 187 4XY -0.00028 0.00049 -0.00023 0.00032 0.00001 188 4XZ -0.00001 -0.00021 0.00014 0.00003 -0.00006 189 4YZ 0.00003 -0.00019 0.00024 -0.00005 -0.00010 121 122 123 124 125 121 4YZ 0.00107 122 16 O 1S -0.00190 2.07635 123 2S 0.00425 -0.17785 0.49910 124 2PX 0.00559 0.01654 -0.03458 0.59671 125 2PY 0.00672 -0.03718 0.06586 -0.01855 0.66098 126 2PZ 0.00198 0.00411 -0.01386 0.12483 0.06169 127 3S 0.00774 -0.25322 0.60528 -0.07849 0.21730 128 3PX 0.00299 0.00984 -0.01998 0.36467 -0.02528 129 3PY 0.00398 -0.02419 0.04283 -0.03289 0.43165 130 3PZ 0.00159 0.00305 -0.01116 0.12755 0.06301 131 4XX 0.00018 -0.01600 -0.00120 0.01703 0.00248 132 4YY -0.00047 -0.01235 -0.00863 -0.00311 -0.03871 133 4ZZ -0.00034 -0.01220 -0.00927 -0.00357 0.00386 134 4XY -0.00013 -0.00167 0.00359 -0.02363 0.01029 135 4XZ 0.00031 0.00352 -0.00751 0.00276 0.00149 136 4YZ -0.00003 0.00135 -0.00270 -0.00364 0.00183 137 17 C 1S 0.00080 0.00294 -0.00581 0.02298 0.05759 138 2S -0.00189 -0.00094 0.00076 -0.04439 -0.12646 139 2PX -0.00267 -0.01600 0.03893 -0.05107 -0.14421 140 2PY -0.00401 -0.02668 0.06338 -0.12006 -0.21345 141 2PZ 0.00148 0.01391 -0.03422 0.05163 0.14139 142 3S -0.00208 0.02934 -0.07410 -0.03068 -0.09646 143 3PX -0.00107 0.00382 -0.00849 -0.00627 -0.05319 144 3PY -0.00207 -0.00202 0.00084 -0.04667 -0.01310 145 3PZ 0.00106 -0.00180 0.00420 0.04869 0.05186 146 4XX 0.00013 0.00271 -0.00564 0.01999 -0.00092 147 4YY 0.00011 -0.00590 0.01410 -0.01295 0.00412 148 4ZZ -0.00018 0.00170 -0.00311 -0.00556 -0.00134 149 4XY -0.00001 -0.00358 0.00857 0.00611 -0.01830 150 4XZ 0.00014 0.00170 -0.00425 0.00040 0.01210 151 4YZ 0.00022 0.00482 -0.01157 0.01692 0.02149 152 18 C 1S -0.00074 -0.00075 0.00368 0.00381 -0.02055 153 2S 0.00101 0.00408 -0.01044 -0.00951 0.04469 154 2PX -0.00174 -0.00779 0.02030 -0.00864 -0.02863 155 2PY 0.00005 0.00022 -0.01113 -0.04550 0.06890 156 2PZ -0.01066 0.00462 -0.00780 0.00248 0.00961 157 3S 0.00426 -0.02083 0.04283 -0.00907 0.12941 158 3PX 0.00016 -0.00406 0.00753 -0.01238 0.01574 159 3PY 0.00103 -0.00787 0.01228 -0.03202 0.08867 160 3PZ -0.00356 -0.00110 0.00431 0.01720 -0.00843 161 4XX -0.00049 0.00015 -0.00033 -0.00116 0.00254 162 4YY 0.00001 -0.00089 0.00125 0.00182 -0.00257 163 4ZZ 0.00042 -0.00042 0.00105 0.00154 -0.00080 164 4XY 0.00005 -0.00006 0.00010 -0.00731 0.00368 165 4XZ -0.00006 -0.00016 0.00053 0.00090 -0.00078 166 4YZ 0.00070 -0.00020 0.00037 0.00319 -0.00140 167 19 H 1S -0.01128 0.01286 -0.02867 -0.00106 -0.00738 168 2S -0.00952 0.01249 -0.02667 -0.00278 -0.00208 169 20 H 1S -0.00056 0.00746 -0.01739 -0.01489 0.01209 170 2S -0.00061 0.00098 -0.00249 -0.05306 0.03069 171 21 H 1S 0.00091 0.01179 -0.02767 0.05143 0.01559 172 2S 0.00151 0.00777 -0.01871 0.08825 0.03855 173 22 H 1S 0.00721 -0.00237 0.00593 0.01394 -0.01170 174 2S 0.00651 -0.00240 0.00663 0.02355 -0.03180 175 23 O 1S 0.00020 0.00080 -0.00118 0.00567 -0.01203 176 2S -0.00037 -0.00118 0.00191 -0.01102 0.03095 177 2PX -0.00319 0.00567 -0.01101 -0.02874 -0.00012 178 2PY -0.00140 0.01203 -0.03095 0.00011 0.13326 179 2PZ 0.00159 -0.00873 0.01810 -0.01071 -0.01061 180 3S -0.00044 -0.01262 0.02579 -0.04041 0.06299 181 3PX -0.00178 0.00728 -0.01570 -0.02579 -0.00343 182 3PY -0.00096 0.00581 -0.01512 0.00366 0.10560 183 3PZ 0.00137 -0.00940 0.01977 -0.01555 -0.00540 184 4XX -0.00008 0.00055 -0.00102 0.00271 0.00344 185 4YY -0.00014 0.00043 -0.00134 -0.00022 -0.00270 186 4ZZ 0.00024 -0.00034 0.00080 -0.00009 0.00109 187 4XY -0.00012 0.00073 -0.00180 -0.00076 0.00353 188 4XZ -0.00023 -0.00008 0.00042 -0.00109 -0.00288 189 4YZ 0.00002 -0.00047 0.00102 -0.00019 -0.00013 126 127 128 129 130 126 2PZ 0.76188 127 3S 0.00317 0.79034 128 3PX 0.14677 -0.04808 0.23290 129 3PY 0.06111 0.14075 -0.02646 0.28497 130 3PZ 0.51843 0.00381 0.12465 0.05342 0.35936 131 4XX 0.00199 -0.00303 0.00995 0.00072 0.00271 132 4YY -0.00551 -0.01877 -0.00118 -0.02486 -0.00534 133 4ZZ 0.00222 -0.01064 -0.00198 0.00277 0.00131 134 4XY -0.00280 0.00673 -0.01420 0.00735 -0.00327 135 4XZ 0.01121 -0.00778 0.00243 0.00129 0.00750 136 4YZ -0.02786 -0.00252 -0.00488 0.00048 -0.01832 137 17 C 1S -0.02500 0.02400 0.00589 0.03380 -0.00871 138 2S 0.05211 -0.05700 -0.01262 -0.07504 0.01951 139 2PX 0.05357 0.02802 -0.03126 -0.08468 0.01722 140 2PY 0.14459 0.03239 -0.04600 -0.13152 0.07616 141 2PZ -0.05926 -0.02002 0.01375 0.08469 -0.04861 142 3S 0.03083 -0.13724 -0.00768 -0.05831 0.00676 143 3PX 0.04687 -0.01646 -0.00149 -0.03068 0.02639 144 3PY 0.08210 -0.00770 -0.01724 -0.00323 0.04929 145 3PZ 0.03771 0.01460 0.02717 0.03052 0.02542 146 4XX 0.00794 -0.00925 0.01290 -0.00122 0.00743 147 4YY 0.01777 0.02266 -0.00680 0.00347 0.01205 148 4ZZ -0.02764 -0.00618 -0.00567 -0.00113 -0.02037 149 4XY 0.01810 0.00636 0.00670 -0.01158 0.01159 150 4XZ 0.00248 -0.00259 0.00023 0.00750 0.00202 151 4YZ 0.01068 -0.01077 0.01056 0.01419 0.00931 152 18 C 1S -0.00300 -0.00570 0.00227 -0.01446 -0.00300 153 2S 0.00581 -0.00529 -0.00810 0.03411 0.00484 154 2PX 0.00750 0.03894 -0.00352 -0.02023 0.00564 155 2PY 0.02970 0.02824 -0.03168 0.05686 0.02529 156 2PZ -0.00814 -0.03708 -0.00225 0.00830 -0.01022 157 3S 0.02559 0.07922 -0.00611 0.08965 0.01856 158 3PX 0.00921 0.02406 -0.01069 0.00884 0.00792 159 3PY 0.01907 0.04174 -0.02106 0.06459 0.01611 160 3PZ 0.00258 -0.00898 0.00923 -0.00545 -0.00018 161 4XX -0.00050 -0.00350 -0.00019 0.00188 -0.00098 162 4YY -0.00132 0.00269 0.00054 -0.00183 -0.00037 163 4ZZ 0.00197 0.00270 0.00102 -0.00100 0.00173 164 4XY 0.00163 0.00180 -0.00459 0.00208 0.00042 165 4XZ -0.00280 0.00059 0.00111 -0.00039 -0.00193 166 4YZ -0.00159 0.00044 0.00178 -0.00096 -0.00137 167 19 H 1S 0.06046 -0.06103 0.00944 -0.00245 0.05003 168 2S 0.11237 -0.05272 0.01416 0.00402 0.08327 169 20 H 1S -0.07828 -0.03701 -0.01843 0.00741 -0.06808 170 2S -0.16290 -0.00842 -0.04805 0.01955 -0.12354 171 21 H 1S 0.02772 -0.04890 0.04050 0.00752 0.02871 172 2S 0.06697 -0.02335 0.06180 0.02166 0.06020 173 22 H 1S -0.00201 0.01670 0.00916 -0.01071 0.00045 174 2S 0.00010 0.01355 0.01395 -0.02488 0.00176 175 23 O 1S -0.00874 -0.01262 0.00728 -0.00581 -0.00940 176 2S 0.01810 0.02579 -0.01570 0.01512 0.01977 177 2PX -0.01071 -0.04041 -0.02579 -0.00366 -0.01555 178 2PY 0.01060 -0.06299 0.00343 0.10560 0.00539 179 2PZ -0.00279 0.06579 -0.02791 -0.01715 0.00760 180 3S 0.06580 0.08393 -0.03289 0.03360 0.05547 181 3PX -0.02791 -0.03289 -0.02401 -0.00551 -0.02284 182 3PY 0.01715 -0.03360 0.00550 0.08063 0.01058 183 3PZ 0.00760 0.05546 -0.02284 -0.01058 0.01197 184 4XX 0.00044 -0.00189 0.00153 0.00190 0.00059 185 4YY 0.00131 -0.00563 0.00066 -0.00046 0.00023 186 4ZZ -0.00442 0.00138 -0.00048 0.00044 -0.00329 187 4XY -0.00080 -0.00242 -0.00113 0.00267 -0.00081 188 4XZ 0.00070 0.00028 -0.00072 -0.00184 0.00037 189 4YZ 0.00203 0.00203 -0.00076 -0.00040 0.00133 131 132 133 134 135 131 4XX 0.00111 132 4YY -0.00022 0.00270 133 4ZZ -0.00002 -0.00002 0.00067 134 4XY -0.00049 -0.00040 0.00024 0.00141 135 4XZ -0.00002 -0.00002 0.00004 -0.00013 0.00051 136 4YZ -0.00002 -0.00005 -0.00011 0.00001 -0.00033 137 17 C 1S -0.00004 -0.00674 -0.00040 -0.00275 0.00133 138 2S -0.00080 0.01232 0.00056 0.00506 -0.00196 139 2PX -0.01006 0.01030 0.00112 -0.00402 0.00238 140 2PY -0.00265 0.00879 0.00057 0.00126 -0.00113 141 2PZ -0.00019 -0.01039 0.00706 -0.00294 -0.00203 142 3S 0.00013 0.00986 0.00255 0.00408 -0.00092 143 3PX -0.00329 0.00365 0.00088 -0.00182 0.00177 144 3PY -0.00095 0.00042 0.00133 0.00163 0.00030 145 3PZ 0.00097 -0.00389 0.00148 -0.00192 -0.00040 146 4XX 0.00106 -0.00001 -0.00037 -0.00059 0.00013 147 4YY -0.00063 -0.00038 -0.00027 0.00046 0.00027 148 4ZZ -0.00042 0.00018 0.00047 -0.00004 -0.00042 149 4XY 0.00011 0.00061 -0.00011 -0.00052 0.00001 150 4XZ 0.00034 -0.00086 0.00031 0.00031 -0.00003 151 4YZ 0.00034 -0.00096 0.00027 -0.00030 0.00046 152 18 C 1S 0.00019 0.00131 0.00051 0.00062 -0.00009 153 2S 0.00003 -0.00148 -0.00013 -0.00115 0.00000 154 2PX -0.00075 0.00092 0.00067 0.00116 0.00011 155 2PY -0.00310 -0.00343 -0.00296 -0.00579 -0.00030 156 2PZ 0.00127 0.00093 0.00137 -0.00043 -0.00106 157 3S 0.00004 -0.00640 -0.00168 0.00033 0.00041 158 3PX -0.00040 -0.00057 -0.00032 0.00128 0.00053 159 3PY -0.00206 -0.00422 -0.00110 -0.00071 0.00027 160 3PZ 0.00147 0.00081 -0.00034 -0.00090 -0.00027 161 4XX -0.00012 0.00005 0.00025 0.00028 -0.00001 162 4YY 0.00018 -0.00010 -0.00021 -0.00049 -0.00021 163 4ZZ 0.00002 0.00000 -0.00003 0.00023 0.00014 164 4XY 0.00008 -0.00046 0.00013 0.00032 -0.00003 165 4XZ -0.00002 -0.00005 0.00014 -0.00001 -0.00006 166 4YZ 0.00008 0.00014 -0.00024 -0.00012 0.00023 167 19 H 1S 0.00176 -0.00027 0.00519 0.00171 -0.00462 168 2S -0.00009 0.00004 0.00514 0.00226 -0.00217 169 20 H 1S -0.00236 0.00031 0.00478 0.00016 -0.00249 170 2S -0.00357 -0.00168 0.00435 0.00075 -0.00291 171 21 H 1S 0.00702 -0.00021 -0.00183 0.00264 -0.00113 172 2S 0.00694 -0.00299 -0.00214 -0.00023 0.00025 173 22 H 1S 0.00043 0.00025 -0.00091 0.00103 0.00118 174 2S 0.00096 0.00127 -0.00152 0.00053 0.00149 175 23 O 1S 0.00055 0.00043 -0.00034 -0.00073 -0.00008 176 2S -0.00102 -0.00134 0.00080 0.00180 0.00042 177 2PX 0.00271 -0.00022 -0.00009 0.00076 -0.00109 178 2PY -0.00344 0.00270 -0.00109 0.00353 0.00288 179 2PZ 0.00044 0.00131 -0.00442 0.00080 0.00070 180 3S -0.00189 -0.00563 0.00138 0.00242 0.00028 181 3PX 0.00153 0.00066 -0.00048 0.00113 -0.00072 182 3PY -0.00190 0.00046 -0.00044 0.00267 0.00184 183 3PZ 0.00059 0.00023 -0.00329 0.00081 0.00037 184 4XX 0.00040 -0.00025 0.00002 0.00010 -0.00004 185 4YY -0.00025 0.00081 -0.00017 0.00008 0.00014 186 4ZZ 0.00002 -0.00017 0.00008 0.00005 -0.00005 187 4XY -0.00010 -0.00008 -0.00005 -0.00023 0.00005 188 4XZ -0.00004 0.00014 -0.00005 -0.00005 0.00001 189 4YZ -0.00002 0.00013 -0.00005 0.00015 0.00004 136 137 138 139 140 136 4YZ 0.00124 137 17 C 1S 0.00408 2.05014 138 2S -0.00754 -0.06592 0.34505 139 2PX -0.00559 0.01417 -0.02714 0.41884 140 2PY -0.00675 0.00000 0.00000 0.00000 0.29094 141 2PZ -0.00124 -0.01578 0.02668 0.04600 0.00000 142 3S -0.00549 -0.15345 0.26403 -0.03310 0.00000 143 3PX -0.00279 0.00746 -0.01957 0.15291 0.00000 144 3PY -0.00298 0.00000 0.00000 0.00000 0.07837 145 3PZ -0.00276 -0.01452 0.02947 0.00526 0.00000 146 4XX -0.00003 -0.01780 0.00063 -0.02244 0.00000 147 4YY -0.00059 -0.01283 -0.01100 0.01565 0.00000 148 4ZZ 0.00079 -0.01767 -0.00021 0.00895 0.00000 149 4XY -0.00077 0.00000 0.00000 0.00000 0.02047 150 4XZ -0.00010 -0.00149 0.00321 -0.01440 0.00000 151 4YZ -0.00016 0.00000 0.00000 0.00000 -0.01952 152 18 C 1S -0.00044 -0.00267 0.00428 0.01092 -0.00077 153 2S 0.00124 0.00474 -0.01225 -0.02770 0.00336 154 2PX -0.00167 -0.00774 0.01801 0.03394 -0.04256 155 2PY 0.00324 0.01082 -0.03270 -0.01983 -0.02213 156 2PZ 0.00018 0.00413 -0.00931 -0.01914 0.03223 157 3S 0.00057 0.00540 -0.00572 -0.04627 -0.02409 158 3PX -0.00083 -0.00460 0.00731 0.01985 -0.04276 159 3PY 0.00138 0.00812 -0.01900 -0.00475 -0.03221 160 3PZ -0.00032 0.00146 0.00129 -0.01060 0.01416 161 4XX -0.00003 0.00023 -0.00019 0.00314 0.00297 162 4YY 0.00019 0.00089 -0.00261 -0.00369 0.00173 163 4ZZ -0.00024 -0.00124 0.00261 0.00294 -0.00507 164 4XY -0.00005 0.00190 -0.00443 -0.00543 0.00829 165 4XZ 0.00010 -0.00019 -0.00004 -0.00202 0.00037 166 4YZ 0.00002 -0.00080 0.00189 0.00267 -0.00401 167 19 H 1S -0.00239 -0.00571 0.01508 0.01424 0.02819 168 2S -0.00440 -0.00671 0.01776 0.02405 0.03311 169 20 H 1S -0.00141 -0.06099 0.12514 0.06603 0.00000 170 2S 0.00355 -0.00994 0.02968 0.06576 0.00000 171 21 H 1S -0.00021 -0.06019 0.12672 -0.26677 0.00000 172 2S -0.00062 -0.01389 0.03984 -0.21729 0.00000 173 22 H 1S -0.00066 -0.00571 0.01508 0.01424 -0.02819 174 2S -0.00107 -0.00671 0.01776 0.02405 -0.03311 175 23 O 1S 0.00047 0.00294 -0.00094 -0.01600 0.02668 176 2S -0.00102 -0.00581 0.00076 0.03893 -0.06338 177 2PX 0.00019 0.02298 -0.04440 -0.05108 0.12006 178 2PY -0.00013 -0.05759 0.12646 0.14422 -0.21345 179 2PZ -0.00203 -0.02500 0.05211 0.05357 -0.14458 180 3S -0.00203 0.02400 -0.05700 0.02802 -0.03239 181 3PX 0.00076 0.00589 -0.01262 -0.03126 0.04600 182 3PY -0.00040 -0.03380 0.07504 0.08468 -0.13152 183 3PZ -0.00133 -0.00871 0.01951 0.01722 -0.07615 184 4XX 0.00002 -0.00004 -0.00080 -0.01006 0.00265 185 4YY -0.00013 -0.00674 0.01232 0.01030 -0.00879 186 4ZZ 0.00005 -0.00040 0.00056 0.00112 -0.00057 187 4XY 0.00015 0.00275 -0.00506 0.00402 0.00126 188 4XZ -0.00004 0.00133 -0.00196 0.00238 0.00113 189 4YZ -0.00033 -0.00408 0.00754 0.00559 -0.00675 141 142 143 144 145 141 2PZ 0.42110 142 3S 0.05881 0.23726 143 3PX 0.00693 -0.01441 0.06326 144 3PY 0.00000 0.00000 0.00000 0.03412 145 3PZ 0.13696 0.02980 -0.00090 0.00000 0.06032 146 4XX -0.01078 0.00145 -0.00653 0.00000 -0.00037 147 4YY -0.01570 -0.01261 0.00612 0.00000 -0.00404 148 4ZZ 0.02355 0.00357 0.00098 0.00000 0.00320 149 4XY 0.00000 0.00000 0.00000 0.00463 0.00000 150 4XZ 0.01068 0.00488 -0.00477 0.00000 0.00403 151 4YZ 0.00000 0.00000 0.00000 -0.00220 0.00000 152 18 C 1S -0.00723 0.00813 0.00977 -0.00097 -0.00584 153 2S 0.01691 -0.00751 -0.01682 0.00256 0.01183 154 2PX -0.01993 0.03268 0.01270 -0.03630 -0.01841 155 2PY 0.02162 -0.05036 -0.01706 0.00122 0.01772 156 2PZ 0.00591 -0.01661 -0.01679 0.02989 0.00344 157 3S 0.02968 0.00625 -0.02163 -0.00618 0.01992 158 3PX -0.02145 0.00649 0.00882 -0.02049 -0.00108 159 3PY 0.00463 -0.02715 -0.00418 0.00021 0.00553 160 3PZ -0.00360 0.00025 -0.00504 0.00851 0.00236 161 4XX -0.00088 -0.00231 -0.00035 0.00477 -0.00178 162 4YY 0.00310 -0.00245 -0.00188 -0.00079 0.00168 163 4ZZ -0.00299 0.00323 0.00292 -0.00348 -0.00001 164 4XY 0.00563 -0.00429 -0.00248 0.00305 0.00213 165 4XZ 0.00193 0.00198 -0.00136 -0.00070 -0.00210 166 4YZ -0.00148 0.00208 0.00107 -0.00207 -0.00106 167 19 H 1S -0.01433 0.02405 0.01379 0.02519 -0.00274 168 2S -0.02956 0.02147 0.02095 0.02765 -0.00555 169 20 H 1S 0.26744 0.11974 0.01070 0.00000 0.08043 170 2S 0.22429 0.03719 0.00914 0.00000 0.04453 171 21 H 1S -0.08034 0.10069 -0.09455 0.00000 -0.00580 172 2S -0.08261 0.02662 -0.06918 0.00000 -0.00400 173 22 H 1S -0.01433 0.02405 0.01379 -0.02519 -0.00274 174 2S -0.02956 0.02147 0.02095 -0.02765 -0.00555 175 23 O 1S 0.01391 0.02934 0.00382 0.00202 -0.00180 176 2S -0.03422 -0.07410 -0.00849 -0.00084 0.00420 177 2PX 0.05163 -0.03068 -0.00627 0.04667 0.04869 178 2PY -0.14139 0.09646 0.05319 -0.01310 -0.05186 179 2PZ -0.05926 0.03083 0.04687 -0.08210 0.03771 180 3S -0.02002 -0.13724 -0.01646 0.00770 0.01460 181 3PX 0.01375 -0.00768 -0.00149 0.01724 0.02717 182 3PY -0.08469 0.05831 0.03068 -0.00323 -0.03052 183 3PZ -0.04860 0.00676 0.02639 -0.04929 0.02542 184 4XX -0.00019 0.00013 -0.00329 0.00095 0.00097 185 4YY -0.01039 0.00986 0.00365 -0.00042 -0.00389 186 4ZZ 0.00706 0.00255 0.00088 -0.00133 0.00148 187 4XY 0.00294 -0.00408 0.00182 0.00163 0.00192 188 4XZ -0.00203 -0.00092 0.00177 -0.00030 -0.00040 189 4YZ 0.00124 0.00549 0.00279 -0.00298 0.00276 146 147 148 149 150 146 4XX 0.00298 147 4YY -0.00103 0.00348 148 4ZZ -0.00154 -0.00151 0.00342 149 4XY 0.00000 0.00000 0.00000 0.00233 150 4XZ 0.00040 -0.00068 -0.00002 0.00000 0.00111 151 4YZ 0.00000 0.00000 0.00000 -0.00091 0.00000 152 18 C 1S -0.00191 0.00157 -0.00039 0.00075 -0.00016 153 2S 0.00408 -0.00372 0.00060 -0.00139 0.00002 154 2PX -0.01021 0.01013 -0.00205 0.00413 0.00262 155 2PY -0.00059 0.00432 -0.00152 -0.00143 -0.00027 156 2PZ 0.00537 -0.00462 0.00123 -0.00155 -0.00141 157 3S 0.00449 -0.00364 -0.00106 -0.00198 0.00202 158 3PX -0.00193 0.00626 -0.00478 -0.00286 0.00052 159 3PY -0.00018 0.00235 -0.00107 -0.00307 -0.00029 160 3PZ 0.00383 -0.00233 -0.00109 -0.00019 -0.00039 161 4XX -0.00019 -0.00056 0.00096 -0.00008 -0.00055 162 4YY -0.00007 0.00023 -0.00010 0.00037 0.00023 163 4ZZ 0.00008 0.00056 -0.00084 -0.00035 0.00019 164 4XY 0.00002 0.00004 0.00010 0.00016 0.00036 165 4XZ -0.00080 -0.00013 0.00081 0.00080 0.00025 166 4YZ -0.00013 -0.00011 0.00018 -0.00001 -0.00014 167 19 H 1S -0.00046 0.00127 -0.00229 0.00068 0.00071 168 2S 0.00049 0.00275 -0.00453 0.00147 0.00026 169 20 H 1S -0.01084 -0.01337 0.02021 0.00000 0.00500 170 2S -0.01402 -0.01057 0.02336 0.00000 0.00272 171 21 H 1S 0.01902 -0.01140 -0.01121 0.00000 0.00811 172 2S 0.01904 -0.00623 -0.01413 0.00000 0.00625 173 22 H 1S -0.00046 0.00127 -0.00229 -0.00068 0.00071 174 2S 0.00049 0.00275 -0.00453 -0.00147 0.00026 175 23 O 1S 0.00271 -0.00590 0.00170 0.00358 0.00170 176 2S -0.00564 0.01410 -0.00311 -0.00857 -0.00425 177 2PX 0.01999 -0.01295 -0.00556 -0.00611 0.00040 178 2PY 0.00092 -0.00412 0.00134 -0.01830 -0.01210 179 2PZ 0.00794 0.01777 -0.02764 -0.01810 0.00248 180 3S -0.00925 0.02266 -0.00618 -0.00636 -0.00259 181 3PX 0.01290 -0.00680 -0.00567 -0.00670 0.00023 182 3PY 0.00122 -0.00347 0.00113 -0.01158 -0.00750 183 3PZ 0.00743 0.01205 -0.02037 -0.01159 0.00202 184 4XX 0.00106 -0.00063 -0.00042 -0.00011 0.00034 185 4YY -0.00001 -0.00038 0.00018 -0.00061 -0.00086 186 4ZZ -0.00037 -0.00027 0.00047 0.00011 0.00031 187 4XY 0.00060 -0.00046 0.00004 -0.00052 -0.00031 188 4XZ 0.00013 0.00027 -0.00042 -0.00001 -0.00003 189 4YZ 0.00003 0.00059 -0.00079 -0.00077 0.00010 151 152 153 154 155 151 4YZ 0.00276 152 18 C 1S 0.00004 2.05254 153 2S 0.00001 -0.05928 0.32896 154 2PX 0.00113 -0.01331 0.02738 0.33465 155 2PY 0.00282 -0.00246 0.00456 -0.02960 0.40769 156 2PZ 0.00016 0.00851 -0.01039 0.03819 0.02189 157 3S 0.00021 -0.19613 0.29297 0.05335 0.03185 158 3PX 0.00046 -0.01925 0.03917 0.10689 -0.01745 159 3PY 0.00313 -0.01378 0.01493 -0.02758 0.16247 160 3PZ -0.00133 -0.00328 -0.01062 0.01479 0.00765 161 4XX 0.00079 -0.01353 -0.00748 -0.01204 -0.00830 162 4YY -0.00033 -0.01473 -0.00563 0.00257 0.01812 163 4ZZ -0.00028 -0.01628 -0.00169 0.00319 -0.01250 164 4XY -0.00052 0.00049 -0.00088 -0.00910 -0.00014 165 4XZ 0.00034 -0.00035 0.00051 0.01768 -0.00010 166 4YZ 0.00022 -0.00212 0.00435 0.00032 -0.00283 167 19 H 1S 0.00137 0.01071 -0.02355 0.00496 -0.03369 168 2S 0.00206 0.01151 -0.02129 0.00708 -0.05732 169 20 H 1S 0.00000 -0.00076 0.00147 -0.00367 -0.00295 170 2S 0.00000 0.00118 -0.00356 -0.00140 0.00611 171 21 H 1S 0.00000 -0.00617 0.01449 -0.03056 -0.00515 172 2S 0.00000 -0.00573 0.01384 -0.04579 0.00586 173 22 H 1S -0.00137 -0.05763 0.11324 0.00146 -0.11407 174 2S -0.00206 -0.01225 0.02742 -0.01354 -0.09788 175 23 O 1S -0.00482 0.00301 -0.00495 0.03000 0.00447 176 2S 0.01157 -0.00576 0.00585 -0.06957 -0.01703 177 2PX -0.01693 -0.05677 0.11463 -0.28066 -0.09313 178 2PY 0.02149 -0.02311 0.04326 -0.09684 -0.00819 179 2PZ -0.01068 0.01888 -0.04206 0.10392 0.02584 180 3S 0.01077 0.02239 -0.02824 -0.04965 0.03044 181 3PX -0.01056 -0.02544 0.05740 -0.16519 -0.05656 182 3PY 0.01419 -0.01687 0.03333 -0.07430 -0.01874 183 3PZ -0.00931 0.00727 -0.01848 0.04255 0.01609 184 4XX -0.00034 -0.00609 0.00979 -0.00326 -0.00747 185 4YY 0.00096 -0.00077 -0.00025 -0.00389 0.00047 186 4ZZ -0.00027 0.00022 -0.00223 0.00276 -0.00302 187 4XY -0.00030 -0.00421 0.00800 -0.01315 0.00478 188 4XZ -0.00046 0.00315 -0.00499 0.00358 0.00164 189 4YZ -0.00016 0.00124 -0.00246 0.00433 -0.00297 156 157 158 159 160 156 2PZ 0.40724 157 3S -0.01930 0.34389 158 3PX 0.00439 0.04865 0.05732 159 3PY 0.00411 0.04059 -0.00780 0.08090 160 3PZ 0.15193 -0.00055 0.00290 0.00075 0.06381 161 4XX 0.01701 -0.01028 -0.00582 -0.00208 0.00439 162 4YY -0.00242 -0.00382 -0.00047 0.00464 -0.00037 163 4ZZ -0.01623 0.00157 0.00332 -0.00385 -0.00478 164 4XY 0.00038 -0.00355 -0.00283 -0.00073 -0.00040 165 4XZ 0.00131 0.00214 0.00181 -0.00075 -0.00006 166 4YZ -0.01420 0.00599 0.00064 -0.00045 -0.00474 167 19 H 1S 0.01649 -0.05363 -0.00300 -0.01854 0.00145 168 2S 0.03112 -0.04371 0.00185 -0.02175 0.00636 169 20 H 1S 0.00167 0.00334 -0.01828 -0.00556 -0.00514 170 2S 0.00389 -0.01180 -0.02823 0.00050 -0.01062 171 21 H 1S 0.01348 0.02632 -0.00764 -0.00463 0.01335 172 2S 0.01185 0.02301 -0.00587 0.00329 0.01392 173 22 H 1S -0.24780 0.10969 0.02304 -0.03612 -0.08952 174 2S -0.21735 0.02956 0.01367 -0.03191 -0.07270 175 23 O 1S -0.01600 0.04195 -0.00167 0.00752 0.00853 176 2S 0.03729 -0.10366 0.00829 -0.01599 -0.01891 177 2PX 0.12597 0.09145 -0.04727 -0.02047 0.06283 178 2PY 0.03803 0.08873 -0.01178 0.05527 0.01677 179 2PZ -0.04141 0.00223 0.12479 0.00959 0.01550 180 3S 0.03758 -0.15876 0.01848 -0.00708 -0.02920 181 3PX 0.06068 0.04545 -0.01750 -0.01164 0.03397 182 3PY 0.03358 0.06302 -0.01140 0.03214 0.01337 183 3PZ -0.03799 0.00930 0.07765 0.00669 0.00774 184 4XX 0.00646 0.00894 0.00038 -0.00263 0.00291 185 4YY 0.00148 0.00287 -0.00144 0.00262 0.00118 186 4ZZ -0.00815 0.00023 0.00002 -0.00122 -0.00241 187 4XY 0.00640 0.00795 -0.00236 0.00362 0.00291 188 4XZ 0.00604 -0.00296 0.00137 0.00041 0.00325 189 4YZ -0.00061 -0.00111 0.00498 -0.00107 0.00074 161 162 163 164 165 161 4XX 0.00333 162 4YY -0.00089 0.00176 163 4ZZ -0.00128 -0.00034 0.00206 164 4XY 0.00043 0.00004 -0.00025 0.00125 165 4XZ -0.00024 0.00017 -0.00023 -0.00051 0.00178 166 4YZ -0.00052 -0.00029 0.00057 -0.00016 0.00012 167 19 H 1S 0.00243 0.00092 0.00054 -0.00047 -0.00044 168 2S 0.00395 -0.00278 0.00152 -0.00127 -0.00072 169 20 H 1S 0.00222 0.00010 -0.00253 0.00109 0.00304 170 2S 0.00508 0.00024 -0.00516 0.00204 0.00581 171 21 H 1S -0.00242 0.00049 0.00048 0.00067 -0.00135 172 2S -0.00329 0.00081 0.00153 0.00140 -0.00388 173 22 H 1S -0.01268 -0.00507 0.01472 -0.00116 -0.00138 174 2S -0.01168 -0.00366 0.01523 -0.00067 -0.00293 175 23 O 1S -0.00607 0.00117 0.00229 -0.00460 0.00370 176 2S 0.01498 -0.00267 -0.00468 0.01033 -0.00842 177 2PX 0.00761 -0.00911 0.00022 0.01067 -0.02383 178 2PY 0.01440 -0.01434 -0.00066 -0.01494 -0.00536 179 2PZ -0.02830 0.00536 0.02165 -0.00515 -0.01529 180 3S 0.01541 0.00175 -0.00741 0.01558 -0.00866 181 3PX 0.00257 -0.00544 0.00232 0.00558 -0.01614 182 3PY 0.01105 -0.01020 -0.00112 -0.00900 -0.00389 183 3PZ -0.01959 0.00368 0.01506 -0.00190 -0.01221 184 4XX 0.00002 -0.00044 0.00009 0.00028 -0.00036 185 4YY 0.00074 -0.00065 -0.00009 -0.00109 -0.00008 186 4ZZ -0.00065 0.00009 0.00055 -0.00008 0.00030 187 4XY 0.00036 -0.00026 -0.00032 0.00017 -0.00100 188 4XZ -0.00034 0.00018 0.00012 -0.00021 -0.00005 189 4YZ -0.00075 -0.00007 0.00087 -0.00022 -0.00059 166 167 168 169 170 166 4YZ 0.00107 167 19 H 1S -0.00721 0.21994 168 2S -0.00651 0.17578 0.16457 169 20 H 1S 0.00056 -0.00806 -0.01845 0.22290 170 2S 0.00061 -0.01946 -0.03198 0.18172 0.19452 171 21 H 1S -0.00091 0.00089 0.00159 -0.04416 -0.08074 172 2S -0.00151 0.00173 0.00757 -0.07774 -0.10061 173 22 H 1S 0.01128 -0.02056 -0.02014 -0.00806 -0.01946 174 2S 0.00952 -0.02014 -0.01941 -0.01845 -0.03198 175 23 O 1S 0.00190 -0.00237 -0.00240 0.00746 0.00098 176 2S -0.00425 0.00593 0.00662 -0.01739 -0.00249 177 2PX -0.00559 0.01394 0.02355 -0.01489 -0.05307 178 2PY 0.00672 0.01170 0.03180 -0.01209 -0.03070 179 2PZ -0.00198 -0.00201 0.00010 -0.07828 -0.16290 180 3S -0.00774 0.01670 0.01356 -0.03701 -0.00842 181 3PX -0.00299 0.00916 0.01395 -0.01843 -0.04805 182 3PY 0.00398 0.01071 0.02488 -0.00742 -0.01955 183 3PZ -0.00159 0.00045 0.00176 -0.06808 -0.12354 184 4XX -0.00018 0.00043 0.00096 -0.00236 -0.00357 185 4YY 0.00047 0.00025 0.00127 0.00031 -0.00168 186 4ZZ 0.00034 -0.00091 -0.00152 0.00478 0.00435 187 4XY -0.00013 -0.00103 -0.00053 -0.00016 -0.00075 188 4XZ -0.00031 0.00118 0.00149 -0.00249 -0.00290 189 4YZ -0.00003 0.00066 0.00107 0.00141 -0.00355 171 172 173 174 175 171 21 H 1S 0.22312 172 2S 0.17245 0.15822 173 22 H 1S 0.00089 0.00173 0.21994 174 2S 0.00159 0.00757 0.17578 0.16457 175 23 O 1S 0.01179 0.00777 0.01286 0.01249 2.07635 176 2S -0.02767 -0.01871 -0.02867 -0.02667 -0.17785 177 2PX 0.05143 0.08826 -0.00106 -0.00278 0.01654 178 2PY -0.01559 -0.03854 0.00737 0.00208 0.03718 179 2PZ 0.02772 0.06697 0.06046 0.11237 0.00411 180 3S -0.04890 -0.02335 -0.06103 -0.05271 -0.25322 181 3PX 0.04050 0.06180 0.00944 0.01417 0.00984 182 3PY -0.00752 -0.02166 0.00245 -0.00403 0.02419 183 3PZ 0.02871 0.06020 0.05004 0.08327 0.00305 184 4XX 0.00702 0.00694 0.00176 -0.00009 -0.01600 185 4YY -0.00021 -0.00299 -0.00027 0.00004 -0.01235 186 4ZZ -0.00183 -0.00214 0.00520 0.00514 -0.01220 187 4XY -0.00264 0.00023 -0.00171 -0.00226 0.00167 188 4XZ -0.00113 0.00025 -0.00462 -0.00217 0.00352 189 4YZ 0.00021 0.00062 0.00239 0.00440 -0.00135 176 177 178 179 180 176 2S 0.49910 177 2PX -0.03458 0.59671 178 2PY -0.06586 0.01855 0.66098 179 2PZ -0.01386 0.12483 -0.06168 0.76187 180 3S 0.60528 -0.07848 -0.21730 0.00318 0.79035 181 3PX -0.01998 0.36467 0.02528 0.14677 -0.04808 182 3PY -0.04283 0.03289 0.43164 -0.06110 -0.14075 183 3PZ -0.01116 0.12756 -0.06300 0.51843 0.00382 184 4XX -0.00120 0.01703 -0.00248 0.00199 -0.00303 185 4YY -0.00863 -0.00311 0.03871 -0.00551 -0.01877 186 4ZZ -0.00927 -0.00357 -0.00386 0.00222 -0.01064 187 4XY -0.00359 0.02363 0.01029 0.00280 -0.00673 188 4XZ -0.00751 0.00276 -0.00149 0.01121 -0.00778 189 4YZ 0.00270 0.00364 0.00183 0.02786 0.00252 181 182 183 184 185 181 3PX 0.23290 182 3PY 0.02646 0.28497 183 3PZ 0.12466 -0.05342 0.35935 184 4XX 0.00995 -0.00072 0.00271 0.00111 185 4YY -0.00118 0.02486 -0.00534 -0.00022 0.00270 186 4ZZ -0.00198 -0.00277 0.00131 -0.00002 -0.00002 187 4XY 0.01420 0.00735 0.00327 0.00049 0.00040 188 4XZ 0.00242 -0.00129 0.00750 -0.00002 -0.00002 189 4YZ 0.00488 0.00048 0.01832 0.00002 0.00005 186 187 188 189 186 4ZZ 0.00067 187 4XY -0.00024 0.00141 188 4XZ 0.00004 0.00013 0.00051 189 4YZ 0.00011 0.00001 0.00033 0.00124 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05287 2 2S -0.01123 0.30939 3 2PX 0.00000 0.00000 0.38701 4 2PY 0.00000 0.00000 0.00000 0.40666 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.38861 6 3S -0.04033 0.24304 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.09181 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09238 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09516 10 4XX -0.00107 -0.00535 0.00000 0.00000 0.00000 11 4YY -0.00138 0.00068 0.00000 0.00000 0.00000 12 4ZZ -0.00110 -0.00453 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 -0.00017 -0.00001 -0.00025 -0.00117 17 2S -0.00020 0.00498 0.00023 0.00469 0.02363 18 2PX -0.00001 0.00019 0.00330 0.00011 0.00065 19 2PY -0.00023 0.00480 0.00016 -0.00061 0.01712 20 2PZ -0.00108 0.02095 0.00071 0.01456 0.05295 21 3S 0.00094 0.00040 -0.00010 0.00847 0.02038 22 3PX -0.00001 0.00019 0.00193 0.00007 0.00018 23 3PY -0.00032 0.00246 0.00020 0.00022 0.01290 24 3PZ 0.00005 0.01103 0.00002 0.00640 0.01326 25 4XX 0.00000 -0.00015 0.00001 -0.00008 -0.00042 26 4YY 0.00000 -0.00023 0.00000 -0.00011 -0.00055 27 4ZZ -0.00008 0.00178 0.00006 0.00147 0.00039 28 4XY 0.00000 0.00001 0.00022 0.00000 0.00002 29 4XZ 0.00000 0.00003 0.00096 0.00002 0.00004 30 4YZ -0.00006 0.00097 0.00003 0.00001 0.00180 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00009 0.00000 -0.00023 -0.00019 33 2PX 0.00000 0.00000 -0.00007 0.00000 0.00000 34 2PY 0.00000 -0.00026 0.00000 -0.00048 -0.00039 35 2PZ 0.00000 -0.00008 0.00000 -0.00007 -0.00011 36 3S -0.00003 -0.00096 0.00006 -0.00479 0.00019 37 3PX 0.00000 -0.00001 -0.00134 -0.00002 0.00001 38 3PY 0.00005 -0.00187 0.00003 -0.00436 0.00111 39 3PZ -0.00006 -0.00045 0.00003 -0.00027 0.00047 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00001 0.00000 0.00004 0.00003 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00003 0.00000 0.00008 0.00009 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00004 0.00000 -0.00012 0.00000 48 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 49 2PY 0.00000 -0.00012 0.00000 -0.00025 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 51 3S 0.00010 -0.00073 0.00000 -0.00075 0.00000 52 3PX 0.00000 0.00000 -0.00087 0.00000 0.00000 53 3PY 0.00016 -0.00026 0.00000 0.00249 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00060 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00002 -0.00004 -0.00009 -0.00001 63 2PX 0.00000 -0.00005 -0.00004 -0.00006 -0.00002 64 2PY 0.00000 -0.00012 -0.00019 -0.00028 -0.00004 65 2PZ 0.00000 -0.00001 -0.00001 -0.00001 0.00000 66 3S -0.00001 -0.00085 -0.00014 -0.00358 -0.00026 67 3PX 0.00000 -0.00075 -0.00020 -0.00068 -0.00031 68 3PY 0.00006 -0.00189 -0.00220 -0.00404 -0.00030 69 3PZ 0.00000 -0.00014 -0.00015 -0.00011 -0.00007 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00001 0.00001 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00001 0.00002 0.00002 0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 76 6 C 1S 0.00000 -0.00012 -0.00077 -0.00013 -0.00018 77 2S -0.00013 0.00318 0.01571 0.00243 0.00383 78 2PX -0.00074 0.01648 0.03685 0.00779 0.01207 79 2PY -0.00011 0.00244 0.00869 -0.00063 0.00201 80 2PZ -0.00017 0.00368 0.01211 0.00181 -0.00043 81 3S 0.00089 -0.00056 0.02740 0.00565 0.00499 82 3PX -0.00049 0.01218 0.01494 0.00475 0.00786 83 3PY -0.00013 0.00098 0.00613 0.00061 0.00144 84 3PZ -0.00006 0.00215 0.00911 0.00101 -0.00181 85 4XX -0.00004 0.00116 -0.00013 0.00064 0.00111 86 4YY 0.00000 -0.00016 -0.00036 -0.00001 -0.00008 87 4ZZ 0.00000 -0.00014 -0.00021 0.00001 -0.00008 88 4XY -0.00003 0.00049 0.00074 0.00011 0.00028 89 4XZ -0.00003 0.00065 0.00107 0.00026 0.00000 90 4YZ -0.00001 0.00011 0.00029 0.00003 0.00000 91 7 H 1S -0.00169 0.02762 0.00002 0.09585 0.00014 92 2S -0.00127 0.01214 0.00002 0.06295 0.00013 93 8 H 1S 0.00000 -0.00012 0.00000 0.00000 -0.00054 94 2S 0.00016 -0.00233 -0.00009 0.00000 -0.00919 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00010 0.00000 0.00017 0.00033 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00003 0.00000 0.00007 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00008 0.00006 0.00013 0.00012 101 12 H 1S 0.00000 -0.00012 -0.00047 0.00000 0.00000 102 2S 0.00012 -0.00212 -0.00746 0.00000 0.00004 103 13 H 1S 0.00000 -0.00011 -0.00018 0.00000 -0.00029 104 2S 0.00013 -0.00215 -0.00235 -0.00001 -0.00533 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00009 0.00015 0.00014 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00003 -0.00005 -0.00009 -0.00004 109 2PX 0.00000 -0.00002 0.00000 -0.00003 -0.00002 110 2PY 0.00000 -0.00013 -0.00016 -0.00029 -0.00009 111 2PZ 0.00000 -0.00002 -0.00003 -0.00002 -0.00001 112 3S -0.00001 -0.00119 -0.00022 -0.00334 -0.00022 113 3PX -0.00001 -0.00021 0.00004 -0.00023 -0.00039 114 3PY 0.00007 -0.00205 -0.00113 -0.00368 -0.00052 115 3PZ -0.00001 -0.00031 0.00017 -0.00007 -0.00006 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00001 0.00002 0.00001 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00001 0.00002 0.00002 0.00000 129 3PY 0.00000 0.00001 0.00000 0.00002 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00004 0.00018 0.00002 0.00000 143 3PX 0.00000 0.00000 -0.00001 0.00000 -0.00001 144 3PY 0.00000 -0.00001 0.00009 0.00000 0.00000 145 3PZ 0.00000 0.00001 0.00004 0.00000 0.00003 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 -0.00014 -0.00064 -0.00013 -0.00035 153 2S -0.00014 0.00373 0.01434 0.00261 0.00826 154 2PX -0.00055 0.01144 0.01729 0.00645 0.01910 155 2PY -0.00012 0.00267 0.00742 -0.00071 0.00412 156 2PZ -0.00039 0.00807 0.02085 0.00372 0.00450 157 3S 0.00078 0.00409 0.01595 0.00489 0.00804 158 3PX 0.00006 0.00339 0.00186 0.00341 0.01171 159 3PY -0.00018 0.00117 0.00453 0.00084 0.00309 160 3PZ -0.00017 0.00672 0.01024 0.00200 -0.00130 161 4XX -0.00003 0.00075 -0.00065 0.00038 0.00131 162 4YY 0.00000 -0.00022 -0.00033 -0.00001 -0.00021 163 4ZZ 0.00000 -0.00003 0.00019 0.00010 -0.00047 164 4XY -0.00002 0.00038 0.00040 0.00010 0.00045 165 4XZ -0.00006 0.00114 0.00138 0.00049 0.00025 166 4YZ -0.00001 0.00020 0.00033 0.00007 0.00006 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00007 0.00007 0.00012 0.00015 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00004 0.00008 0.00001 -0.00004 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 173 22 H 1S 0.00000 -0.00012 -0.00015 0.00000 -0.00039 174 2S 0.00017 -0.00239 -0.00234 0.00000 -0.00679 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00001 -0.00004 0.00000 0.00000 177 2PX 0.00000 -0.00003 -0.00021 0.00000 -0.00001 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 180 3S 0.00001 -0.00046 -0.00200 0.00001 0.00006 181 3PX 0.00006 -0.00163 -0.00548 -0.00005 -0.00019 182 3PY 0.00000 -0.00004 -0.00005 -0.00005 -0.00001 183 3PZ 0.00001 -0.00023 -0.00075 -0.00002 0.00031 184 4XX 0.00000 0.00001 0.00009 0.00000 0.00001 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.38381 7 3PX 0.00000 0.07437 8 3PY 0.00000 0.00000 0.08485 9 3PZ 0.00000 0.00000 0.00000 0.08204 10 4XX -0.00518 0.00000 0.00000 0.00000 0.00138 11 4YY 0.00243 0.00000 0.00000 0.00000 -0.00021 12 4ZZ -0.00399 0.00000 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 -0.00038 -0.00001 -0.00057 -0.00142 0.00000 17 2S 0.00660 0.00015 0.00560 0.01670 -0.00032 18 2PX -0.00008 0.00424 -0.00008 0.00032 0.00001 19 2PY 0.00403 0.00010 -0.00174 0.01098 -0.00010 20 2PZ 0.02754 0.00032 0.00841 0.01576 -0.00067 21 3S -0.02483 -0.00021 0.00385 0.01532 -0.00042 22 3PX 0.00004 0.00330 -0.00005 -0.00002 -0.00003 23 3PY 0.00288 0.00015 -0.00111 0.00944 -0.00047 24 3PZ 0.00642 -0.00003 0.00236 0.00253 -0.00074 25 4XX -0.00040 -0.00001 -0.00017 -0.00036 0.00001 26 4YY -0.00045 -0.00001 -0.00043 -0.00082 0.00000 27 4ZZ 0.00252 0.00003 0.00084 0.00026 0.00000 28 4XY 0.00000 0.00013 0.00000 0.00001 0.00000 29 4XZ 0.00000 0.00050 0.00000 0.00001 0.00000 30 4YZ 0.00062 0.00000 0.00009 0.00027 -0.00003 31 3 C 1S 0.00005 0.00000 0.00009 0.00011 0.00000 32 2S -0.00089 -0.00002 -0.00139 -0.00188 0.00000 33 2PX -0.00002 -0.00073 -0.00003 -0.00003 0.00000 34 2PY -0.00179 -0.00004 -0.00033 -0.00357 0.00000 35 2PZ -0.00123 -0.00001 -0.00001 -0.00073 0.00000 36 3S -0.00033 0.00011 -0.00793 -0.00055 -0.00006 37 3PX -0.00005 -0.00290 -0.00006 -0.00005 -0.00001 38 3PY -0.00241 0.00002 -0.00218 -0.00028 -0.00017 39 3PZ -0.00155 0.00004 -0.00034 0.00004 -0.00001 40 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 41 4YY 0.00006 0.00000 0.00009 0.00010 0.00000 42 4ZZ 0.00003 0.00000 0.00008 0.00006 0.00000 43 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 45 4YZ 0.00021 0.00000 0.00020 0.00015 0.00000 46 4 C 1S 0.00010 0.00000 0.00016 0.00000 0.00000 47 2S -0.00073 0.00000 -0.00026 0.00000 0.00000 48 2PX 0.00000 -0.00087 0.00000 0.00000 0.00000 49 2PY -0.00075 0.00000 0.00249 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00060 0.00000 51 3S -0.00203 0.00000 0.00231 0.00000 -0.00002 52 3PX 0.00000 -0.00308 0.00000 0.00000 0.00000 53 3PY 0.00231 0.00000 0.00974 0.00000 -0.00004 54 3PZ 0.00000 0.00000 0.00000 -0.00099 0.00000 55 4XX -0.00002 0.00000 -0.00004 0.00000 0.00000 56 4YY 0.00001 0.00000 -0.00004 0.00000 0.00000 57 4ZZ -0.00002 0.00000 -0.00009 0.00000 0.00000 58 4XY 0.00000 -0.00005 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00006 0.00000 61 5 C 1S 0.00001 0.00003 0.00006 0.00001 0.00000 62 2S -0.00018 -0.00062 -0.00090 -0.00017 0.00000 63 2PX 0.00017 -0.00031 0.00164 -0.00041 0.00000 64 2PY -0.00067 -0.00218 -0.00082 -0.00047 -0.00001 65 2PZ 0.00004 -0.00038 0.00040 -0.00014 0.00000 66 3S -0.00205 -0.00067 -0.00773 -0.00098 -0.00006 67 3PX 0.00002 -0.00007 0.00173 -0.00107 0.00000 68 3PY -0.00215 -0.00462 -0.00356 -0.00059 -0.00021 69 3PZ 0.00003 -0.00076 0.00036 -0.00077 0.00000 70 4XX 0.00000 0.00001 0.00007 0.00001 0.00000 71 4YY 0.00001 -0.00004 0.00003 -0.00002 0.00000 72 4ZZ -0.00002 0.00005 -0.00008 0.00001 0.00000 73 4XY 0.00003 0.00006 0.00003 0.00004 0.00000 74 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 75 4YZ 0.00001 0.00004 0.00001 0.00000 0.00000 76 6 C 1S 0.00014 -0.00088 -0.00028 -0.00014 -0.00005 77 2S 0.00144 0.01112 0.00249 0.00223 0.00124 78 2PX 0.01515 0.01092 0.00211 0.00630 -0.00034 79 2PY 0.00106 0.00622 -0.00100 0.00134 0.00068 80 2PZ 0.00396 0.00801 0.00084 -0.00113 0.00100 81 3S -0.02471 0.01915 0.00293 0.00053 0.00248 82 3PX 0.00085 0.00108 0.00016 0.00422 -0.00004 83 3PY -0.00133 0.00520 0.00040 0.00103 0.00058 84 3PZ -0.00131 0.00729 -0.00003 0.00015 0.00083 85 4XX 0.00185 0.00013 0.00045 0.00077 0.00008 86 4YY -0.00030 -0.00051 -0.00031 -0.00012 -0.00005 87 4ZZ -0.00065 -0.00027 -0.00003 -0.00036 -0.00003 88 4XY 0.00021 0.00011 0.00026 0.00008 -0.00004 89 4XZ 0.00030 0.00014 0.00003 0.00012 -0.00008 90 4YZ 0.00005 0.00010 0.00006 0.00002 0.00001 91 7 H 1S 0.04030 -0.00002 0.05217 0.00003 -0.00097 92 2S 0.02401 0.00001 0.04945 0.00014 -0.00242 93 8 H 1S -0.00265 -0.00002 0.00000 -0.00402 0.00000 94 2S -0.00982 -0.00013 0.00001 -0.01569 0.00021 95 9 H 1S 0.00007 0.00000 0.00004 0.00018 0.00000 96 2S 0.00109 0.00002 0.00091 0.00227 0.00000 97 10 H 1S 0.00000 0.00000 -0.00005 0.00000 0.00000 98 2S 0.00022 0.00000 -0.00015 0.00000 0.00000 99 11 H 1S 0.00000 0.00011 -0.00009 0.00001 0.00000 100 2S -0.00001 0.00076 -0.00038 0.00040 0.00001 101 12 H 1S -0.00123 -0.00262 0.00011 -0.00002 0.00010 102 2S -0.00205 -0.01062 0.00031 0.00005 0.00068 103 13 H 1S -0.00189 -0.00206 0.00001 -0.00123 -0.00001 104 2S -0.00813 -0.00507 -0.00007 -0.00718 -0.00029 105 14 H 1S 0.00001 0.00011 -0.00008 0.00000 0.00000 106 2S 0.00021 0.00094 0.00000 0.00002 0.00000 107 15 C 1S 0.00002 0.00002 0.00003 0.00003 0.00000 108 2S -0.00067 -0.00072 -0.00092 -0.00054 0.00000 109 2PX 0.00013 -0.00006 0.00076 -0.00022 0.00000 110 2PY -0.00187 -0.00140 -0.00064 -0.00175 -0.00001 111 2PZ -0.00047 -0.00074 0.00036 0.00002 0.00000 112 3S -0.00363 0.00016 -0.00547 -0.00116 -0.00006 113 3PX -0.00009 -0.00006 0.00026 -0.00095 -0.00003 114 3PY -0.00553 -0.00131 -0.00253 -0.00261 -0.00012 115 3PZ -0.00153 -0.00057 0.00016 -0.00037 0.00002 116 4XX 0.00002 0.00003 0.00013 0.00004 0.00000 117 4YY -0.00002 -0.00004 -0.00001 -0.00006 0.00000 118 4ZZ 0.00000 0.00003 -0.00011 0.00001 0.00000 119 4XY 0.00004 0.00002 0.00008 0.00004 0.00000 120 4XZ 0.00001 0.00000 0.00004 0.00000 0.00000 121 4YZ 0.00007 0.00007 0.00006 -0.00001 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00002 0.00000 -0.00001 0.00000 0.00000 124 2PX -0.00001 0.00002 -0.00005 0.00000 0.00000 125 2PY 0.00000 0.00005 0.00002 0.00001 0.00000 126 2PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 127 3S -0.00035 -0.00009 -0.00012 -0.00008 0.00000 128 3PX 0.00007 0.00019 -0.00024 0.00003 0.00000 129 3PY -0.00007 0.00044 0.00015 0.00006 0.00000 130 3PZ -0.00005 0.00001 -0.00011 0.00012 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 134 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00001 0.00000 -0.00005 -0.00001 0.00000 139 2PX 0.00011 -0.00004 -0.00004 -0.00004 0.00000 140 2PY -0.00003 -0.00005 -0.00003 0.00000 0.00000 141 2PZ 0.00000 0.00001 -0.00001 0.00001 0.00000 142 3S 0.00021 0.00047 -0.00013 -0.00006 0.00000 143 3PX -0.00046 -0.00022 -0.00055 -0.00008 0.00000 144 3PY -0.00061 0.00024 -0.00001 0.00002 -0.00001 145 3PZ 0.00016 0.00011 0.00004 0.00038 0.00000 146 4XX -0.00005 -0.00004 -0.00004 0.00000 0.00000 147 4YY -0.00001 0.00001 0.00000 0.00000 0.00000 148 4ZZ 0.00003 0.00000 0.00002 0.00000 0.00000 149 4XY -0.00002 -0.00002 -0.00001 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00037 -0.00033 -0.00008 -0.00060 -0.00002 153 2S 0.00172 0.00914 0.00181 0.00714 0.00063 154 2PX 0.01548 0.00333 0.00443 0.01114 -0.00025 155 2PY 0.00282 0.00480 -0.00072 0.00411 0.00035 156 2PZ 0.01564 0.01179 0.00349 -0.00225 0.00085 157 3S -0.01349 0.00585 0.00113 0.00465 0.00115 158 3PX -0.00822 -0.00178 0.00033 0.00635 0.00035 159 3PY 0.00161 0.00429 -0.00055 0.00337 0.00025 160 3PZ 0.00967 0.00660 0.00152 -0.00334 0.00068 161 4XX 0.00323 -0.00060 0.00069 0.00169 0.00004 162 4YY -0.00076 -0.00031 -0.00028 -0.00060 -0.00004 163 4ZZ -0.00157 0.00027 -0.00036 -0.00082 -0.00003 164 4XY 0.00021 0.00002 0.00021 0.00015 -0.00002 165 4XZ 0.00111 0.00011 0.00026 -0.00006 -0.00008 166 4YZ 0.00015 0.00014 0.00007 0.00000 0.00001 167 19 H 1S 0.00006 0.00008 -0.00004 0.00008 0.00000 168 2S 0.00069 0.00068 -0.00011 0.00097 0.00001 169 20 H 1S 0.00008 -0.00002 0.00007 -0.00005 0.00000 170 2S 0.00215 0.00010 0.00108 -0.00064 -0.00001 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S -0.00020 -0.00010 -0.00007 0.00000 0.00000 173 22 H 1S -0.00456 -0.00151 -0.00011 -0.00296 0.00000 174 2S -0.01869 -0.00447 -0.00027 -0.01291 -0.00013 175 23 O 1S -0.00001 -0.00003 -0.00001 0.00001 0.00000 176 2S 0.00036 0.00029 0.00011 -0.00005 0.00000 177 2PX -0.00338 -0.00287 -0.00025 -0.00038 0.00002 178 2PY -0.00007 0.00015 -0.00030 -0.00003 0.00000 179 2PZ -0.00089 -0.00014 -0.00007 0.00068 0.00000 180 3S 0.00022 0.00008 0.00041 -0.00031 0.00007 181 3PX -0.01894 -0.01007 -0.00100 -0.00135 0.00068 182 3PY -0.00034 0.00050 -0.00135 -0.00010 -0.00001 183 3PZ -0.00471 -0.00083 -0.00027 0.00412 0.00004 184 4XX -0.00009 0.00034 0.00000 0.00001 0.00001 185 4YY 0.00012 -0.00017 0.00000 0.00003 0.00000 186 4ZZ -0.00003 -0.00006 0.00000 -0.00001 0.00000 187 4XY 0.00002 0.00003 -0.00007 0.00000 0.00000 188 4XZ -0.00001 0.00003 0.00000 0.00001 0.00000 189 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00180 12 4ZZ -0.00023 0.00137 13 4XY 0.00000 0.00000 0.00064 14 4XZ 0.00000 0.00000 0.00000 0.00117 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00077 16 2 C 1S 0.00000 -0.00009 0.00000 0.00000 -0.00006 17 2S -0.00021 0.00205 0.00001 0.00004 0.00102 18 2PX 0.00000 0.00008 0.00020 0.00106 0.00003 19 2PY -0.00009 0.00147 0.00000 0.00002 0.00001 20 2PZ -0.00023 0.00064 0.00002 0.00008 0.00190 21 3S -0.00139 0.00317 0.00000 0.00002 0.00045 22 3PX 0.00000 0.00008 0.00013 0.00106 0.00000 23 3PY -0.00019 0.00094 0.00000 0.00001 -0.00005 24 3PZ -0.00061 0.00065 0.00000 0.00001 0.00020 25 4XX 0.00000 -0.00004 0.00000 0.00000 -0.00002 26 4YY 0.00002 -0.00006 0.00000 0.00000 0.00000 27 4ZZ -0.00012 0.00009 0.00000 0.00000 -0.00005 28 4XY 0.00000 0.00000 0.00000 -0.00006 0.00000 29 4XZ 0.00000 0.00000 0.00003 -0.00004 0.00000 30 4YZ 0.00000 -0.00007 0.00000 0.00000 0.00001 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00002 -0.00001 0.00000 0.00000 0.00002 33 2PX 0.00000 0.00000 0.00000 0.00002 0.00000 34 2PY 0.00008 -0.00001 0.00000 0.00000 0.00009 35 2PZ 0.00002 0.00000 0.00000 0.00000 0.00001 36 3S 0.00037 -0.00010 0.00000 0.00000 0.00010 37 3PX 0.00000 0.00001 0.00003 0.00020 0.00000 38 3PY 0.00051 -0.00010 0.00000 0.00000 0.00015 39 3PZ 0.00001 0.00002 0.00000 0.00000 0.00004 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00001 -0.00002 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 53 3PY -0.00004 -0.00009 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00001 0.00000 0.00001 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00004 0.00000 0.00004 0.00000 0.00001 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00030 -0.00007 0.00004 0.00002 0.00001 67 3PX 0.00003 -0.00002 0.00001 0.00001 0.00000 68 3PY 0.00050 -0.00011 0.00014 -0.00004 0.00004 69 3PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 -0.00002 -0.00004 -0.00001 77 2S -0.00021 -0.00018 0.00047 0.00073 0.00012 78 2PX -0.00022 -0.00025 0.00081 0.00111 0.00033 79 2PY -0.00001 0.00003 0.00012 0.00029 0.00003 80 2PZ -0.00007 -0.00008 0.00030 0.00000 0.00000 81 3S -0.00117 -0.00034 0.00032 0.00059 0.00007 82 3PX -0.00054 -0.00017 0.00014 0.00019 0.00010 83 3PY -0.00022 -0.00007 0.00017 0.00012 0.00003 84 3PZ -0.00015 -0.00037 0.00010 0.00012 0.00000 85 4XX -0.00005 -0.00004 -0.00003 -0.00006 0.00002 86 4YY 0.00002 -0.00001 0.00000 -0.00001 0.00000 87 4ZZ -0.00001 0.00001 -0.00002 0.00000 0.00000 88 4XY 0.00000 -0.00002 0.00000 0.00002 0.00000 89 4XZ 0.00000 0.00000 0.00003 0.00001 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00739 -0.00104 0.00000 0.00000 0.00003 92 2S 0.00672 -0.00269 0.00000 0.00000 0.00001 93 8 H 1S 0.00000 0.00005 0.00000 0.00000 0.00000 94 2S -0.00023 0.00023 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00002 0.00001 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00001 0.00000 0.00000 -0.00001 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00015 -0.00012 -0.00002 -0.00002 0.00000 103 13 H 1S 0.00000 0.00004 0.00000 0.00005 0.00000 104 2S -0.00011 0.00065 -0.00001 0.00013 -0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 0.00001 -0.00001 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00001 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00004 -0.00001 0.00003 0.00000 0.00002 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00026 -0.00005 0.00004 0.00001 0.00003 113 3PX 0.00002 0.00003 0.00000 0.00000 0.00000 114 3PY 0.00043 -0.00015 0.00008 -0.00003 0.00006 115 3PZ -0.00001 0.00000 0.00002 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00001 153 2S -0.00020 0.00011 0.00039 0.00120 0.00025 154 2PX -0.00036 0.00002 0.00036 0.00102 0.00044 155 2PY -0.00001 0.00019 0.00009 0.00052 0.00005 156 2PZ -0.00011 -0.00038 0.00053 0.00021 0.00013 157 3S -0.00093 0.00042 0.00022 0.00075 0.00012 158 3PX -0.00081 0.00025 0.00002 0.00009 0.00012 159 3PY -0.00018 0.00007 0.00011 0.00016 0.00004 160 3PZ -0.00025 -0.00048 0.00012 -0.00002 -0.00001 161 4XX -0.00002 -0.00007 -0.00003 -0.00005 0.00002 162 4YY 0.00002 -0.00002 0.00000 -0.00001 0.00000 163 4ZZ -0.00002 0.00003 -0.00002 0.00000 -0.00002 164 4XY 0.00000 -0.00002 0.00000 0.00002 0.00000 165 4XZ -0.00001 0.00000 0.00004 0.00004 0.00001 166 4YZ 0.00000 -0.00002 0.00000 -0.00001 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S -0.00001 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00006 0.00000 0.00002 0.00000 174 2S -0.00015 0.00064 0.00000 -0.00003 -0.00001 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 -0.00001 0.00000 -0.00002 0.00000 181 3PX -0.00006 -0.00005 -0.00002 -0.00004 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05406 17 2S -0.01371 0.32534 18 2PX 0.00000 0.00000 0.34007 19 2PY 0.00000 0.00000 0.00000 0.42553 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.40425 21 3S -0.03137 0.21316 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.13270 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07544 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.07659 25 4XX -0.00085 -0.01130 0.00000 0.00000 0.00000 26 4YY -0.00141 -0.00055 0.00000 0.00000 0.00000 27 4ZZ -0.00146 -0.00003 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 -0.00078 0.00000 -0.00370 0.00000 32 2S -0.00078 0.01369 0.00000 0.04852 0.00000 33 2PX 0.00000 0.00000 0.03729 0.00000 0.00000 34 2PY -0.00370 0.04852 0.00000 0.10432 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00350 36 3S -0.00017 0.01068 0.00000 0.03410 0.00000 37 3PX 0.00000 0.00000 0.05416 0.00000 0.00000 38 3PY -0.00156 0.02357 0.00000 0.01462 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00658 40 4XX 0.00000 -0.00046 0.00000 -0.00099 0.00000 41 4YY -0.00031 0.00345 0.00000 0.00199 0.00000 42 4ZZ 0.00000 -0.00077 0.00000 -0.00174 0.00000 43 4XY 0.00000 0.00000 0.00272 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 0.00269 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00009 0.00000 -0.00026 -0.00008 48 2PX 0.00000 0.00000 -0.00007 0.00000 0.00000 49 2PY 0.00000 -0.00023 0.00000 -0.00048 -0.00007 50 2PZ 0.00000 -0.00019 0.00000 -0.00039 -0.00011 51 3S 0.00005 -0.00089 -0.00002 -0.00179 -0.00123 52 3PX 0.00000 -0.00002 -0.00073 -0.00004 -0.00001 53 3PY 0.00009 -0.00139 -0.00003 -0.00033 -0.00001 54 3PZ 0.00011 -0.00188 -0.00003 -0.00357 -0.00073 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00002 0.00000 0.00008 0.00002 57 4ZZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 60 4YZ 0.00000 0.00002 0.00000 0.00009 0.00001 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 63 2PX 0.00000 0.00000 -0.00003 -0.00001 -0.00001 64 2PY 0.00000 -0.00001 0.00001 0.00000 -0.00002 65 2PZ 0.00000 0.00000 -0.00005 -0.00001 0.00000 66 3S 0.00001 -0.00032 -0.00112 -0.00009 -0.00043 67 3PX 0.00001 -0.00014 -0.00029 -0.00027 -0.00003 68 3PY 0.00001 -0.00026 0.00056 0.00005 -0.00063 69 3PZ 0.00000 -0.00007 -0.00044 0.00001 -0.00019 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00005 -0.00010 0.00000 -0.00014 78 2PX 0.00000 -0.00007 0.00001 0.00000 -0.00024 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 -0.00016 -0.00006 -0.00001 -0.00029 81 3S 0.00006 -0.00090 -0.00219 -0.00001 -0.00161 82 3PX 0.00007 -0.00098 0.00003 0.00002 -0.00270 83 3PY 0.00000 0.00005 0.00011 -0.00002 0.00008 84 3PZ 0.00015 -0.00175 0.00059 -0.00007 -0.00107 85 4XX 0.00000 0.00000 -0.00001 0.00000 -0.00001 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00002 0.00003 0.00000 0.00006 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00001 0.00002 0.00000 0.00007 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00012 0.00000 -0.00036 -0.00017 92 2S 0.00012 -0.00195 -0.00003 -0.00505 -0.00229 93 8 H 1S -0.00217 0.03321 0.00052 0.03467 0.06446 94 2S -0.00149 0.01465 0.00033 0.02049 0.04121 95 9 H 1S 0.00000 -0.00018 0.00000 -0.00060 -0.00012 96 2S 0.00020 -0.00255 -0.00001 -0.00777 -0.00236 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00013 0.00000 0.00043 0.00004 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00004 0.00000 -0.00001 101 12 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 102 2S 0.00001 -0.00027 0.00002 0.00001 -0.00044 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00012 0.00012 0.00002 0.00035 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00001 0.00015 -0.00005 0.00003 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 -0.00001 0.00000 -0.00001 109 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00001 110 2PY 0.00000 0.00000 0.00001 0.00001 -0.00002 111 2PZ 0.00000 0.00000 -0.00003 -0.00001 -0.00002 112 3S 0.00001 -0.00032 -0.00046 -0.00004 -0.00081 113 3PX 0.00000 -0.00004 0.00000 -0.00022 0.00001 114 3PY 0.00001 -0.00025 0.00030 0.00005 -0.00055 115 3PZ 0.00000 -0.00024 -0.00034 -0.00003 -0.00059 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 -0.00001 -0.00001 0.00000 128 3PX 0.00000 0.00000 0.00000 -0.00001 0.00001 129 3PY 0.00000 0.00000 -0.00003 -0.00001 0.00000 130 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 -0.00001 -0.00038 0.00000 0.00002 143 3PX 0.00000 0.00000 0.00068 0.00002 0.00004 144 3PY 0.00000 0.00001 0.00001 0.00000 0.00001 145 3PZ 0.00000 -0.00004 -0.00050 0.00001 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00004 -0.00003 0.00000 -0.00017 154 2PX 0.00000 -0.00004 0.00000 0.00000 -0.00020 155 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 156 2PZ 0.00000 -0.00016 0.00002 -0.00001 -0.00040 157 3S 0.00005 -0.00041 -0.00096 0.00000 -0.00148 158 3PX 0.00004 -0.00083 0.00000 0.00002 -0.00258 159 3PY 0.00000 0.00005 0.00004 -0.00002 0.00014 160 3PZ 0.00015 -0.00132 -0.00006 -0.00004 -0.00062 161 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00002 0.00002 0.00000 0.00010 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00002 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 170 2S 0.00001 -0.00008 0.00110 -0.00005 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00001 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00009 0.00003 0.00002 0.00036 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 -0.00004 -0.00010 0.00000 -0.00012 181 3PX 0.00000 -0.00014 -0.00017 0.00000 -0.00020 182 3PY 0.00000 -0.00001 -0.00004 -0.00001 -0.00002 183 3PZ 0.00000 -0.00007 -0.00007 -0.00001 0.00002 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.26385 22 3PX 0.00000 0.16274 23 3PY 0.00000 0.00000 0.05350 24 3PZ 0.00000 0.00000 0.00000 0.05306 25 4XX -0.00749 0.00000 0.00000 0.00000 0.00092 26 4YY -0.00100 0.00000 0.00000 0.00000 0.00003 27 4ZZ 0.00107 0.00000 0.00000 0.00000 0.00004 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 -0.00017 0.00000 -0.00156 0.00000 0.00000 32 2S 0.01068 0.00000 0.02357 0.00000 -0.00046 33 2PX 0.00000 0.05416 0.00000 0.00000 0.00000 34 2PY 0.03410 0.00000 0.01462 0.00000 -0.00099 35 2PZ 0.00000 0.00000 0.00000 0.00658 0.00000 36 3S -0.01079 0.00000 0.01252 0.00000 -0.00077 37 3PX 0.00000 0.09063 0.00000 0.00000 0.00000 38 3PY 0.01252 0.00000 0.00076 0.00000 -0.00065 39 3PZ 0.00000 0.00000 0.00000 0.00871 0.00000 40 4XX -0.00077 0.00000 -0.00065 0.00000 0.00002 41 4YY 0.00342 0.00000 0.00066 0.00000 -0.00006 42 4ZZ -0.00205 0.00000 -0.00185 0.00000 0.00001 43 4XY 0.00000 0.00164 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 0.00068 0.00000 46 4 C 1S -0.00003 0.00000 0.00005 -0.00006 0.00000 47 2S -0.00096 -0.00001 -0.00187 -0.00045 0.00000 48 2PX 0.00006 -0.00134 0.00003 0.00003 0.00000 49 2PY -0.00479 -0.00002 -0.00436 -0.00027 0.00000 50 2PZ 0.00019 0.00001 0.00111 0.00047 0.00000 51 3S -0.00033 -0.00005 -0.00241 -0.00155 0.00000 52 3PX 0.00011 -0.00290 0.00002 0.00004 0.00000 53 3PY -0.00793 -0.00006 -0.00218 -0.00034 -0.00001 54 3PZ -0.00055 -0.00005 -0.00028 0.00004 0.00000 55 4XX -0.00006 -0.00001 -0.00017 -0.00001 0.00000 56 4YY 0.00037 0.00000 0.00051 0.00001 0.00000 57 4ZZ -0.00010 0.00001 -0.00010 0.00002 0.00000 58 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00020 0.00000 0.00000 0.00000 60 4YZ 0.00010 0.00000 0.00015 0.00004 0.00000 61 5 C 1S 0.00001 0.00004 0.00000 0.00001 0.00000 62 2S -0.00035 -0.00090 -0.00020 -0.00023 0.00000 63 2PX -0.00069 -0.00045 -0.00040 -0.00060 0.00000 64 2PY -0.00026 0.00023 0.00006 -0.00045 0.00000 65 2PZ -0.00034 -0.00117 -0.00059 0.00002 0.00000 66 3S -0.00344 -0.00569 -0.00117 -0.00127 0.00002 67 3PX -0.00254 -0.00045 -0.00119 -0.00119 0.00001 68 3PY -0.00143 0.00204 0.00000 -0.00148 0.00001 69 3PZ -0.00089 -0.00171 -0.00097 -0.00016 0.00001 70 4XX -0.00002 -0.00003 -0.00005 0.00001 0.00000 71 4YY 0.00002 -0.00005 0.00003 -0.00002 0.00000 72 4ZZ 0.00004 0.00013 0.00002 0.00003 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 74 4XZ -0.00002 0.00001 -0.00001 -0.00001 0.00000 75 4YZ -0.00001 0.00002 0.00001 -0.00002 0.00000 76 6 C 1S 0.00005 0.00011 0.00000 0.00011 0.00000 77 2S -0.00044 -0.00179 -0.00006 -0.00115 0.00000 78 2PX 0.00007 -0.00033 -0.00010 -0.00036 0.00000 79 2PY -0.00002 0.00003 0.00003 -0.00004 0.00000 80 2PZ -0.00175 -0.00112 -0.00018 -0.00211 0.00002 81 3S 0.00184 -0.00929 -0.00024 -0.00130 0.00008 82 3PX 0.00131 -0.00027 -0.00014 -0.00090 0.00003 83 3PY 0.00008 0.00028 0.00036 0.00001 0.00000 84 3PZ -0.00266 -0.00022 -0.00029 -0.00160 0.00015 85 4XX -0.00007 -0.00006 -0.00001 -0.00015 0.00000 86 4YY -0.00007 -0.00011 0.00000 -0.00009 0.00000 87 4ZZ 0.00025 0.00031 0.00002 0.00036 0.00000 88 4XY 0.00000 0.00000 -0.00003 0.00000 0.00000 89 4XZ 0.00008 0.00005 0.00000 0.00016 0.00000 90 4YZ 0.00000 0.00000 -0.00003 0.00000 0.00000 91 7 H 1S -0.00399 -0.00001 0.00015 -0.00180 0.00000 92 2S -0.01410 -0.00008 -0.00181 -0.00520 0.00004 93 8 H 1S 0.04452 0.00019 0.01334 0.02845 -0.00074 94 2S 0.03246 0.00019 0.00925 0.02747 -0.00076 95 9 H 1S -0.00317 0.00001 -0.00396 -0.00032 0.00000 96 2S -0.01043 0.00002 -0.01385 -0.00230 0.00011 97 10 H 1S 0.00015 0.00000 0.00033 0.00000 0.00000 98 2S 0.00173 0.00000 0.00319 -0.00001 0.00000 99 11 H 1S 0.00000 0.00002 0.00001 0.00000 0.00000 100 2S 0.00014 0.00056 0.00022 -0.00001 0.00000 101 12 H 1S -0.00030 -0.00048 -0.00003 -0.00037 0.00000 102 2S -0.00205 0.00109 -0.00005 -0.00193 0.00003 103 13 H 1S 0.00006 0.00002 0.00003 0.00016 0.00000 104 2S 0.00107 0.00097 0.00031 0.00212 -0.00001 105 14 H 1S 0.00006 -0.00004 -0.00002 0.00007 0.00000 106 2S 0.00076 0.00105 -0.00031 0.00048 0.00000 107 15 C 1S 0.00001 0.00002 0.00000 0.00002 0.00000 108 2S -0.00033 -0.00053 -0.00026 -0.00049 0.00000 109 2PX -0.00023 0.00000 -0.00025 -0.00034 0.00000 110 2PY -0.00033 0.00019 0.00006 -0.00051 0.00000 111 2PZ -0.00045 -0.00090 -0.00067 -0.00036 0.00000 112 3S -0.00310 -0.00238 -0.00128 -0.00319 0.00001 113 3PX -0.00095 0.00058 -0.00090 -0.00062 0.00000 114 3PY -0.00193 0.00115 -0.00002 -0.00150 0.00001 115 3PZ -0.00108 -0.00149 -0.00083 -0.00086 0.00001 116 4XX 0.00000 0.00000 -0.00003 0.00000 0.00000 117 4YY 0.00001 -0.00003 0.00003 -0.00003 0.00000 118 4ZZ 0.00002 0.00007 0.00000 0.00007 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ -0.00001 0.00000 -0.00001 -0.00001 0.00000 121 4YZ -0.00001 0.00002 0.00001 -0.00002 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00001 0.00000 0.00001 0.00002 0.00000 124 2PX 0.00000 -0.00001 -0.00002 0.00001 0.00000 125 2PY 0.00000 -0.00001 -0.00002 0.00000 0.00000 126 2PZ -0.00002 -0.00002 -0.00002 -0.00001 0.00000 127 3S 0.00010 -0.00012 -0.00003 0.00016 0.00000 128 3PX -0.00014 -0.00004 -0.00022 0.00004 0.00000 129 3PY 0.00007 -0.00030 -0.00014 0.00004 0.00000 130 3PZ -0.00020 -0.00002 -0.00013 -0.00005 0.00000 131 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 138 2S 0.00004 -0.00035 0.00000 0.00004 0.00000 139 2PX 0.00010 -0.00028 -0.00002 0.00008 0.00000 140 2PY 0.00004 0.00003 -0.00001 0.00003 0.00000 141 2PZ -0.00006 -0.00027 0.00000 -0.00001 0.00000 142 3S 0.00029 -0.00278 0.00000 0.00016 0.00000 143 3PX 0.00073 0.00283 0.00003 0.00047 0.00000 144 3PY 0.00025 0.00013 0.00002 0.00012 0.00000 145 3PZ 0.00003 -0.00200 0.00003 -0.00001 0.00001 146 4XX 0.00001 0.00007 0.00000 0.00001 0.00000 147 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 148 4ZZ -0.00001 -0.00003 0.00000 -0.00001 0.00000 149 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00002 0.00005 0.00000 0.00009 0.00000 153 2S -0.00007 -0.00093 -0.00006 -0.00126 0.00000 154 2PX -0.00036 0.00000 -0.00004 -0.00129 0.00000 155 2PY -0.00004 0.00002 0.00014 -0.00007 0.00000 156 2PZ -0.00206 -0.00070 -0.00020 -0.00347 0.00000 157 3S 0.00303 -0.00433 -0.00021 -0.00182 0.00002 158 3PX 0.00092 0.00070 -0.00007 -0.00165 0.00000 159 3PY 0.00009 0.00012 0.00068 0.00013 0.00000 160 3PZ -0.00295 -0.00104 -0.00024 -0.00206 0.00002 161 4XX -0.00012 -0.00005 -0.00001 -0.00029 0.00000 162 4YY -0.00009 -0.00005 0.00000 -0.00015 0.00000 163 4ZZ 0.00039 0.00023 0.00002 0.00073 0.00000 164 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 165 4XZ -0.00005 0.00000 0.00000 -0.00003 0.00000 166 4YZ 0.00000 0.00000 -0.00004 0.00001 0.00000 167 19 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 168 2S 0.00010 0.00023 0.00015 0.00016 0.00000 169 20 H 1S -0.00016 -0.00052 -0.00001 -0.00001 0.00000 170 2S -0.00209 0.00390 -0.00010 -0.00005 0.00003 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00003 0.00035 0.00001 0.00003 0.00000 173 22 H 1S 0.00007 0.00001 0.00002 0.00021 0.00000 174 2S 0.00123 0.00039 0.00028 0.00279 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00001 0.00000 176 2S -0.00010 -0.00005 0.00000 -0.00016 0.00000 177 2PX 0.00021 -0.00002 -0.00006 0.00024 0.00000 178 2PY 0.00002 -0.00003 0.00002 0.00003 0.00000 179 2PZ 0.00038 0.00023 -0.00005 0.00033 0.00000 180 3S -0.00100 -0.00067 0.00004 -0.00138 0.00000 181 3PX 0.00192 0.00014 -0.00028 0.00147 0.00001 182 3PY 0.00011 -0.00038 0.00017 0.00007 0.00000 183 3PZ 0.00279 0.00144 -0.00022 0.00147 0.00001 184 4XX 0.00001 0.00000 -0.00001 0.00001 0.00000 185 4YY 0.00001 -0.00003 0.00000 0.00001 0.00000 186 4ZZ 0.00002 0.00004 0.00001 0.00003 0.00000 187 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 188 4XZ 0.00001 0.00004 0.00000 0.00001 0.00000 189 4YZ 0.00001 0.00000 0.00000 0.00001 0.00000 26 27 28 29 30 26 4YY 0.00082 27 4ZZ -0.00016 0.00120 28 4XY 0.00000 0.00000 0.00067 29 4XZ 0.00000 0.00000 0.00000 0.00030 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00173 31 3 C 1S -0.00031 0.00000 0.00000 0.00000 0.00000 32 2S 0.00345 -0.00077 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00272 0.00000 0.00000 34 2PY 0.00199 -0.00174 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00269 36 3S 0.00342 -0.00205 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00164 0.00000 0.00000 38 3PY 0.00066 -0.00185 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00068 40 4XX -0.00006 0.00001 0.00000 0.00000 0.00000 41 4YY -0.00002 -0.00002 0.00000 0.00000 0.00000 42 4ZZ -0.00002 0.00003 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00017 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 -0.00042 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 0.00000 0.00000 0.00000 0.00003 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00004 0.00000 0.00000 0.00000 0.00008 50 2PZ 0.00003 0.00000 0.00000 0.00000 0.00009 51 3S 0.00006 0.00003 0.00000 0.00000 0.00021 52 3PX 0.00000 0.00000 0.00003 -0.00002 0.00000 53 3PY 0.00009 0.00008 0.00000 0.00000 0.00020 54 3PZ 0.00010 0.00006 0.00000 0.00000 0.00015 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00003 -0.00003 -0.00002 0.00000 -0.00001 67 3PX 0.00000 0.00000 0.00000 0.00000 -0.00002 68 3PY 0.00003 -0.00005 0.00001 -0.00001 0.00000 69 3PZ -0.00001 0.00000 0.00001 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00001 0.00000 78 2PX 0.00000 0.00003 0.00000 0.00004 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00001 0.00000 0.00004 0.00000 81 3S -0.00007 0.00003 0.00001 0.00011 0.00000 82 3PX -0.00005 0.00016 0.00000 0.00010 -0.00001 83 3PY 0.00000 0.00000 0.00003 0.00000 -0.00004 84 3PZ -0.00008 0.00000 0.00000 0.00013 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00006 -0.00002 0.00000 0.00000 0.00006 92 2S 0.00068 -0.00049 0.00000 0.00000 0.00016 93 8 H 1S -0.00032 0.00216 0.00003 0.00004 0.00418 94 2S -0.00041 0.00224 0.00001 0.00001 0.00090 95 9 H 1S 0.00001 0.00001 0.00000 0.00000 0.00008 96 2S -0.00020 0.00025 0.00000 0.00000 0.00036 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00001 0.00000 0.00000 0.00000 -0.00001 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00000 -0.00001 -0.00003 -0.00001 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00001 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00002 -0.00003 -0.00001 0.00001 -0.00001 113 3PX -0.00001 0.00001 0.00000 0.00000 -0.00002 114 3PY 0.00003 -0.00006 0.00000 0.00000 0.00001 115 3PZ 0.00000 0.00001 0.00000 0.00001 0.00001 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00001 0.00000 0.00001 0.00000 154 2PX 0.00000 0.00003 0.00000 0.00001 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00005 0.00000 0.00004 0.00000 157 3S -0.00005 0.00012 0.00000 0.00006 0.00000 158 3PX -0.00003 0.00011 0.00000 0.00000 -0.00001 159 3PY 0.00000 0.00000 0.00002 0.00000 -0.00004 160 3PZ -0.00008 0.00019 0.00000 0.00012 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00001 0.00001 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 181 3PX 0.00000 -0.00002 0.00000 -0.00001 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05406 32 2S -0.01371 0.32534 33 2PX 0.00000 0.00000 0.34007 34 2PY 0.00000 0.00000 0.00000 0.42553 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.40425 36 3S -0.03137 0.21316 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.13270 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07544 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.07659 40 4XX -0.00085 -0.01130 0.00000 0.00000 0.00000 41 4YY -0.00141 -0.00055 0.00000 0.00000 0.00000 42 4ZZ -0.00146 -0.00003 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00020 -0.00001 -0.00023 -0.00108 47 2S -0.00017 0.00498 0.00019 0.00480 0.02095 48 2PX -0.00001 0.00023 0.00330 0.00016 0.00071 49 2PY -0.00025 0.00469 0.00011 -0.00061 0.01456 50 2PZ -0.00117 0.02362 0.00065 0.01712 0.05294 51 3S -0.00038 0.00660 -0.00008 0.00403 0.02754 52 3PX -0.00001 0.00015 0.00424 0.00010 0.00032 53 3PY -0.00057 0.00560 -0.00008 -0.00174 0.00841 54 3PZ -0.00142 0.01670 0.00032 0.01098 0.01576 55 4XX 0.00000 -0.00032 0.00001 -0.00010 -0.00067 56 4YY 0.00000 -0.00021 0.00000 -0.00009 -0.00023 57 4ZZ -0.00009 0.00205 0.00008 0.00147 0.00064 58 4XY 0.00000 0.00001 0.00020 0.00000 0.00002 59 4XZ 0.00000 0.00004 0.00106 0.00002 0.00008 60 4YZ -0.00006 0.00102 0.00003 0.00001 0.00190 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00005 -0.00010 0.00000 -0.00014 63 2PX 0.00000 -0.00007 0.00001 0.00000 -0.00024 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.00016 -0.00006 -0.00001 -0.00029 66 3S 0.00006 -0.00090 -0.00219 -0.00001 -0.00161 67 3PX 0.00007 -0.00098 0.00003 0.00002 -0.00270 68 3PY 0.00000 0.00005 0.00011 -0.00002 0.00008 69 3PZ 0.00015 -0.00175 0.00059 -0.00007 -0.00107 70 4XX 0.00000 0.00000 -0.00001 0.00000 -0.00001 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00002 0.00003 0.00000 0.00006 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00001 0.00002 0.00000 0.00007 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 78 2PX 0.00000 0.00000 -0.00003 -0.00001 -0.00001 79 2PY 0.00000 -0.00001 0.00001 0.00000 -0.00002 80 2PZ 0.00000 0.00000 -0.00005 -0.00001 0.00000 81 3S 0.00001 -0.00032 -0.00112 -0.00009 -0.00043 82 3PX 0.00001 -0.00014 -0.00029 -0.00027 -0.00003 83 3PY 0.00001 -0.00026 0.00056 0.00005 -0.00063 84 3PZ 0.00000 -0.00007 -0.00044 0.00001 -0.00019 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00013 0.00000 0.00043 0.00004 93 8 H 1S 0.00000 -0.00018 0.00000 -0.00060 -0.00012 94 2S 0.00020 -0.00255 -0.00001 -0.00777 -0.00236 95 9 H 1S -0.00217 0.03321 0.00052 0.03466 0.06447 96 2S -0.00149 0.01465 0.00033 0.02049 0.04122 97 10 H 1S 0.00000 -0.00012 0.00000 -0.00036 -0.00017 98 2S 0.00012 -0.00195 -0.00003 -0.00505 -0.00229 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00012 0.00012 0.00002 0.00035 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00001 0.00015 -0.00005 0.00003 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00004 0.00000 -0.00001 105 14 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 106 2S 0.00001 -0.00027 0.00002 0.00001 -0.00044 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00004 -0.00003 0.00000 -0.00017 109 2PX 0.00000 -0.00004 0.00000 0.00000 -0.00020 110 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 111 2PZ 0.00000 -0.00016 0.00002 -0.00001 -0.00040 112 3S 0.00005 -0.00041 -0.00096 0.00000 -0.00148 113 3PX 0.00004 -0.00083 0.00000 0.00002 -0.00258 114 3PY 0.00000 0.00005 0.00004 -0.00002 0.00014 115 3PZ 0.00015 -0.00132 -0.00006 -0.00004 -0.00062 116 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00002 0.00002 0.00000 0.00010 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 -0.00004 -0.00010 0.00000 -0.00012 128 3PX 0.00000 -0.00014 -0.00017 0.00000 -0.00020 129 3PY 0.00000 -0.00001 -0.00004 -0.00001 -0.00002 130 3PZ 0.00000 -0.00007 -0.00007 -0.00001 0.00002 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 -0.00001 -0.00038 0.00000 0.00002 143 3PX 0.00000 0.00000 0.00068 0.00002 0.00004 144 3PY 0.00000 0.00001 0.00001 0.00000 0.00001 145 3PZ 0.00000 -0.00004 -0.00050 0.00001 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 -0.00001 0.00000 -0.00001 154 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00001 155 2PY 0.00000 0.00000 0.00001 0.00001 -0.00002 156 2PZ 0.00000 0.00000 -0.00003 -0.00001 -0.00002 157 3S 0.00001 -0.00032 -0.00046 -0.00004 -0.00081 158 3PX 0.00000 -0.00004 0.00000 -0.00022 0.00001 159 3PY 0.00001 -0.00025 0.00030 0.00005 -0.00055 160 3PZ 0.00000 -0.00024 -0.00034 -0.00003 -0.00059 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00009 0.00003 0.00002 0.00036 169 20 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 170 2S 0.00001 -0.00008 0.00110 -0.00005 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00001 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00002 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 -0.00001 -0.00001 0.00000 181 3PX 0.00000 0.00000 0.00000 -0.00001 0.00001 182 3PY 0.00000 0.00000 -0.00003 -0.00001 0.00000 183 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.26385 37 3PX 0.00000 0.16274 38 3PY 0.00000 0.00000 0.05350 39 3PZ 0.00000 0.00000 0.00000 0.05306 40 4XX -0.00749 0.00000 0.00000 0.00000 0.00092 41 4YY -0.00100 0.00000 0.00000 0.00000 0.00003 42 4ZZ 0.00107 0.00000 0.00000 0.00000 0.00004 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00094 -0.00001 -0.00032 0.00005 0.00000 47 2S 0.00040 0.00019 0.00246 0.01103 -0.00015 48 2PX -0.00010 0.00193 0.00020 0.00002 0.00001 49 2PY 0.00847 0.00007 0.00022 0.00640 -0.00008 50 2PZ 0.02038 0.00018 0.01290 0.01326 -0.00042 51 3S -0.02483 0.00004 0.00288 0.00642 -0.00040 52 3PX -0.00021 0.00330 0.00015 -0.00003 -0.00001 53 3PY 0.00385 -0.00005 -0.00111 0.00237 -0.00017 54 3PZ 0.01532 -0.00002 0.00944 0.00253 -0.00036 55 4XX -0.00042 -0.00003 -0.00047 -0.00074 0.00001 56 4YY -0.00139 0.00000 -0.00019 -0.00061 0.00000 57 4ZZ 0.00317 0.00008 0.00094 0.00065 -0.00004 58 4XY 0.00000 0.00013 0.00000 0.00000 0.00000 59 4XZ 0.00002 0.00106 0.00001 0.00001 0.00000 60 4YZ 0.00045 0.00000 -0.00005 0.00020 -0.00002 61 5 C 1S 0.00005 0.00011 0.00000 0.00011 0.00000 62 2S -0.00044 -0.00179 -0.00006 -0.00115 0.00000 63 2PX 0.00007 -0.00033 -0.00010 -0.00036 0.00000 64 2PY -0.00002 0.00003 0.00003 -0.00004 0.00000 65 2PZ -0.00175 -0.00112 -0.00018 -0.00211 0.00002 66 3S 0.00184 -0.00929 -0.00024 -0.00130 0.00008 67 3PX 0.00131 -0.00027 -0.00014 -0.00090 0.00003 68 3PY 0.00008 0.00028 0.00036 0.00001 0.00000 69 3PZ -0.00266 -0.00022 -0.00029 -0.00160 0.00015 70 4XX -0.00007 -0.00006 -0.00001 -0.00015 0.00000 71 4YY -0.00007 -0.00011 0.00000 -0.00009 0.00000 72 4ZZ 0.00025 0.00031 0.00002 0.00036 0.00000 73 4XY 0.00000 0.00000 -0.00003 0.00000 0.00000 74 4XZ 0.00008 0.00005 0.00000 0.00016 0.00000 75 4YZ 0.00000 0.00000 -0.00003 0.00000 0.00000 76 6 C 1S 0.00001 0.00004 0.00000 0.00001 0.00000 77 2S -0.00035 -0.00090 -0.00020 -0.00023 0.00000 78 2PX -0.00069 -0.00045 -0.00040 -0.00060 0.00000 79 2PY -0.00026 0.00023 0.00006 -0.00045 0.00000 80 2PZ -0.00034 -0.00117 -0.00059 0.00002 0.00000 81 3S -0.00344 -0.00569 -0.00117 -0.00127 0.00002 82 3PX -0.00254 -0.00045 -0.00119 -0.00119 0.00001 83 3PY -0.00143 0.00204 0.00000 -0.00148 0.00001 84 3PZ -0.00089 -0.00171 -0.00097 -0.00016 0.00001 85 4XX -0.00002 -0.00003 -0.00005 0.00001 0.00000 86 4YY 0.00002 -0.00005 0.00003 -0.00002 0.00000 87 4ZZ 0.00004 0.00013 0.00002 0.00003 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 89 4XZ -0.00002 0.00001 -0.00001 -0.00001 0.00000 90 4YZ -0.00001 0.00002 0.00001 -0.00002 0.00000 91 7 H 1S 0.00015 0.00000 0.00033 0.00000 0.00000 92 2S 0.00173 0.00000 0.00319 -0.00001 0.00000 93 8 H 1S -0.00317 0.00001 -0.00396 -0.00032 0.00000 94 2S -0.01043 0.00002 -0.01385 -0.00230 0.00011 95 9 H 1S 0.04452 0.00019 0.01334 0.02845 -0.00074 96 2S 0.03246 0.00019 0.00925 0.02747 -0.00076 97 10 H 1S -0.00399 -0.00001 0.00015 -0.00180 0.00000 98 2S -0.01410 -0.00008 -0.00181 -0.00520 0.00004 99 11 H 1S 0.00006 0.00002 0.00003 0.00016 0.00000 100 2S 0.00107 0.00097 0.00031 0.00212 -0.00001 101 12 H 1S 0.00006 -0.00004 -0.00002 0.00007 0.00000 102 2S 0.00076 0.00105 -0.00031 0.00048 0.00000 103 13 H 1S 0.00000 0.00002 0.00001 0.00000 0.00000 104 2S 0.00014 0.00056 0.00022 -0.00001 0.00000 105 14 H 1S -0.00030 -0.00048 -0.00003 -0.00037 0.00000 106 2S -0.00205 0.00109 -0.00005 -0.00193 0.00003 107 15 C 1S 0.00002 0.00005 0.00000 0.00009 0.00000 108 2S -0.00007 -0.00093 -0.00006 -0.00126 0.00000 109 2PX -0.00036 0.00000 -0.00004 -0.00129 0.00000 110 2PY -0.00004 0.00002 0.00014 -0.00007 0.00000 111 2PZ -0.00206 -0.00070 -0.00020 -0.00347 0.00000 112 3S 0.00303 -0.00433 -0.00022 -0.00182 0.00002 113 3PX 0.00092 0.00070 -0.00007 -0.00165 0.00000 114 3PY 0.00009 0.00012 0.00068 0.00013 0.00000 115 3PZ -0.00295 -0.00104 -0.00024 -0.00206 0.00002 116 4XX -0.00012 -0.00005 -0.00001 -0.00029 0.00000 117 4YY -0.00009 -0.00005 0.00000 -0.00015 0.00000 118 4ZZ 0.00039 0.00023 0.00002 0.00073 0.00000 119 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 120 4XZ -0.00005 0.00000 0.00000 -0.00003 0.00000 121 4YZ 0.00000 0.00000 -0.00004 0.00001 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00001 0.00000 123 2S -0.00010 -0.00005 0.00000 -0.00016 0.00000 124 2PX 0.00021 -0.00002 -0.00006 0.00024 0.00000 125 2PY 0.00002 -0.00003 0.00002 0.00003 0.00000 126 2PZ 0.00038 0.00023 -0.00005 0.00033 0.00000 127 3S -0.00100 -0.00067 0.00004 -0.00138 0.00000 128 3PX 0.00192 0.00014 -0.00028 0.00147 0.00001 129 3PY 0.00011 -0.00038 0.00017 0.00007 0.00000 130 3PZ 0.00279 0.00144 -0.00022 0.00147 0.00001 131 4XX 0.00001 0.00000 -0.00001 0.00001 0.00000 132 4YY 0.00001 -0.00003 0.00000 0.00001 0.00000 133 4ZZ 0.00002 0.00004 0.00001 0.00003 0.00000 134 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 135 4XZ 0.00001 0.00004 0.00000 0.00001 0.00000 136 4YZ 0.00001 0.00000 0.00000 0.00001 0.00000 137 17 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 138 2S 0.00004 -0.00035 0.00000 0.00004 0.00000 139 2PX 0.00010 -0.00028 -0.00002 0.00008 0.00000 140 2PY 0.00004 0.00003 -0.00001 0.00003 0.00000 141 2PZ -0.00006 -0.00027 0.00000 -0.00001 0.00000 142 3S 0.00029 -0.00278 0.00000 0.00016 0.00000 143 3PX 0.00073 0.00283 0.00003 0.00047 0.00000 144 3PY 0.00025 0.00013 0.00002 0.00012 0.00000 145 3PZ 0.00003 -0.00200 0.00003 -0.00001 0.00001 146 4XX 0.00001 0.00007 0.00000 0.00001 0.00000 147 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 148 4ZZ -0.00001 -0.00003 0.00000 -0.00001 0.00000 149 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00001 0.00002 0.00000 0.00002 0.00000 153 2S -0.00033 -0.00053 -0.00026 -0.00049 0.00000 154 2PX -0.00023 0.00000 -0.00025 -0.00034 0.00000 155 2PY -0.00033 0.00019 0.00006 -0.00051 0.00000 156 2PZ -0.00045 -0.00090 -0.00067 -0.00036 0.00000 157 3S -0.00310 -0.00238 -0.00128 -0.00319 0.00001 158 3PX -0.00095 0.00058 -0.00090 -0.00062 0.00000 159 3PY -0.00193 0.00115 -0.00002 -0.00150 0.00001 160 3PZ -0.00108 -0.00149 -0.00083 -0.00086 0.00001 161 4XX 0.00000 0.00000 -0.00003 0.00000 0.00000 162 4YY 0.00001 -0.00003 0.00003 -0.00003 0.00000 163 4ZZ 0.00002 0.00007 0.00000 0.00007 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ -0.00001 0.00000 -0.00001 -0.00001 0.00000 166 4YZ -0.00001 0.00002 0.00001 -0.00002 0.00000 167 19 H 1S 0.00007 0.00001 0.00002 0.00021 0.00000 168 2S 0.00123 0.00039 0.00028 0.00279 0.00000 169 20 H 1S -0.00016 -0.00052 -0.00001 -0.00001 0.00000 170 2S -0.00209 0.00390 -0.00010 -0.00005 0.00003 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00003 0.00035 0.00001 0.00003 0.00000 173 22 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 174 2S 0.00010 0.00023 0.00015 0.00016 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00001 0.00000 0.00001 0.00002 0.00000 177 2PX 0.00000 -0.00001 -0.00002 0.00001 0.00000 178 2PY 0.00000 -0.00001 -0.00002 0.00000 0.00000 179 2PZ -0.00002 -0.00002 -0.00002 -0.00001 0.00000 180 3S 0.00010 -0.00012 -0.00003 0.00016 0.00000 181 3PX -0.00014 -0.00004 -0.00022 0.00004 0.00000 182 3PY 0.00007 -0.00030 -0.00014 0.00004 0.00000 183 3PZ -0.00020 -0.00002 -0.00013 -0.00005 0.00000 184 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 185 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00082 42 4ZZ -0.00016 0.00120 43 4XY 0.00000 0.00000 0.00067 44 4XZ 0.00000 0.00000 0.00000 0.00030 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00173 46 4 C 1S 0.00000 -0.00008 0.00000 0.00000 -0.00006 47 2S -0.00023 0.00178 0.00001 0.00003 0.00097 48 2PX 0.00000 0.00006 0.00022 0.00096 0.00003 49 2PY -0.00011 0.00147 0.00000 0.00002 0.00001 50 2PZ -0.00055 0.00038 0.00002 0.00004 0.00180 51 3S -0.00045 0.00251 0.00000 0.00000 0.00062 52 3PX -0.00001 0.00003 0.00013 0.00050 0.00000 53 3PY -0.00043 0.00084 0.00000 0.00000 0.00009 54 3PZ -0.00082 0.00026 0.00001 0.00001 0.00027 55 4XX 0.00000 0.00000 0.00000 0.00000 -0.00003 56 4YY 0.00002 -0.00012 0.00000 0.00000 0.00000 57 4ZZ -0.00006 0.00009 0.00000 0.00000 -0.00007 58 4XY 0.00000 0.00000 0.00000 0.00003 0.00000 59 4XZ 0.00000 0.00000 -0.00006 -0.00004 0.00000 60 4YZ 0.00000 -0.00005 0.00000 0.00000 0.00001 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00001 0.00000 63 2PX 0.00000 0.00003 0.00000 0.00004 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00001 0.00000 0.00004 0.00000 66 3S -0.00007 0.00003 0.00001 0.00011 0.00000 67 3PX -0.00005 0.00016 0.00000 0.00010 -0.00001 68 3PY 0.00000 0.00000 0.00003 0.00000 -0.00004 69 3PZ -0.00008 0.00000 0.00000 0.00013 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00003 -0.00003 -0.00002 0.00000 -0.00001 82 3PX 0.00000 0.00000 0.00000 0.00000 -0.00002 83 3PY 0.00003 -0.00005 0.00001 -0.00001 0.00000 84 3PZ -0.00001 0.00000 0.00001 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00001 0.00000 0.00000 0.00000 -0.00001 93 8 H 1S 0.00001 0.00001 0.00000 0.00000 0.00008 94 2S -0.00020 0.00025 0.00000 0.00000 0.00036 95 9 H 1S -0.00032 0.00216 0.00003 0.00004 0.00418 96 2S -0.00042 0.00224 0.00001 0.00001 0.00090 97 10 H 1S 0.00006 -0.00002 0.00000 0.00000 0.00005 98 2S 0.00068 -0.00049 0.00000 0.00000 0.00016 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00001 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 0.00000 -0.00001 -0.00003 -0.00001 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00001 0.00000 0.00001 0.00000 109 2PX 0.00000 0.00003 0.00000 0.00001 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00005 0.00000 0.00004 0.00000 112 3S -0.00005 0.00012 0.00000 0.00006 0.00000 113 3PX -0.00003 0.00011 0.00000 0.00000 -0.00001 114 3PY 0.00000 0.00000 0.00002 0.00000 -0.00004 115 3PZ -0.00008 0.00019 0.00000 0.00012 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 128 3PX 0.00000 -0.00002 0.00000 -0.00001 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00002 -0.00003 -0.00001 0.00001 -0.00001 158 3PX -0.00001 0.00001 0.00000 0.00000 -0.00002 159 3PY 0.00003 -0.00006 0.00000 0.00000 0.00001 160 3PZ 0.00000 0.00001 0.00000 0.00001 0.00001 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00001 0.00001 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05287 47 2S -0.01123 0.30939 48 2PX 0.00000 0.00000 0.38701 49 2PY 0.00000 0.00000 0.00000 0.40667 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.38861 51 3S -0.04033 0.24304 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.09181 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.09238 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.09516 55 4XX -0.00107 -0.00535 0.00000 0.00000 0.00000 56 4YY -0.00138 0.00068 0.00000 0.00000 0.00000 57 4ZZ -0.00110 -0.00453 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00012 -0.00077 -0.00013 -0.00018 62 2S -0.00013 0.00318 0.01571 0.00243 0.00383 63 2PX -0.00074 0.01648 0.03685 0.00779 0.01207 64 2PY -0.00011 0.00243 0.00869 -0.00063 0.00201 65 2PZ -0.00017 0.00368 0.01212 0.00181 -0.00043 66 3S 0.00089 -0.00056 0.02740 0.00565 0.00499 67 3PX -0.00049 0.01218 0.01494 0.00475 0.00786 68 3PY -0.00013 0.00098 0.00613 0.00061 0.00144 69 3PZ -0.00006 0.00215 0.00911 0.00100 -0.00181 70 4XX -0.00004 0.00116 -0.00013 0.00064 0.00111 71 4YY 0.00000 -0.00016 -0.00036 -0.00001 -0.00008 72 4ZZ 0.00000 -0.00014 -0.00021 0.00001 -0.00008 73 4XY -0.00003 0.00049 0.00074 0.00011 0.00028 74 4XZ -0.00003 0.00065 0.00107 0.00026 0.00000 75 4YZ -0.00001 0.00011 0.00029 0.00003 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00002 -0.00004 -0.00009 -0.00001 78 2PX 0.00000 -0.00005 -0.00004 -0.00006 -0.00002 79 2PY 0.00000 -0.00012 -0.00019 -0.00028 -0.00004 80 2PZ 0.00000 -0.00001 -0.00001 -0.00001 0.00000 81 3S -0.00001 -0.00085 -0.00014 -0.00358 -0.00026 82 3PX 0.00000 -0.00075 -0.00020 -0.00068 -0.00031 83 3PY 0.00006 -0.00189 -0.00220 -0.00404 -0.00030 84 3PZ 0.00000 -0.00014 -0.00015 -0.00011 -0.00007 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00001 0.00001 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00001 0.00002 0.00002 0.00001 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00003 0.00000 0.00007 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00010 0.00000 0.00017 0.00033 95 9 H 1S 0.00000 -0.00012 0.00000 0.00000 -0.00054 96 2S 0.00016 -0.00233 -0.00009 0.00000 -0.00919 97 10 H 1S -0.00169 0.02762 0.00002 0.09585 0.00014 98 2S -0.00127 0.01214 0.00002 0.06295 0.00013 99 11 H 1S 0.00000 -0.00011 -0.00018 0.00000 -0.00029 100 2S 0.00013 -0.00215 -0.00235 -0.00001 -0.00533 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00009 0.00015 0.00014 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00008 0.00006 0.00013 0.00012 105 14 H 1S 0.00000 -0.00012 -0.00047 0.00000 0.00000 106 2S 0.00012 -0.00212 -0.00746 0.00000 0.00004 107 15 C 1S 0.00000 -0.00014 -0.00064 -0.00013 -0.00035 108 2S -0.00014 0.00373 0.01434 0.00261 0.00826 109 2PX -0.00055 0.01144 0.01729 0.00645 0.01910 110 2PY -0.00012 0.00267 0.00742 -0.00071 0.00412 111 2PZ -0.00039 0.00807 0.02085 0.00372 0.00450 112 3S 0.00078 0.00409 0.01595 0.00489 0.00804 113 3PX 0.00006 0.00339 0.00186 0.00341 0.01171 114 3PY -0.00018 0.00117 0.00453 0.00084 0.00309 115 3PZ -0.00017 0.00672 0.01024 0.00200 -0.00130 116 4XX -0.00003 0.00075 -0.00065 0.00038 0.00131 117 4YY 0.00000 -0.00022 -0.00033 -0.00001 -0.00021 118 4ZZ 0.00000 -0.00003 0.00019 0.00010 -0.00047 119 4XY -0.00002 0.00038 0.00040 0.00010 0.00045 120 4XZ -0.00006 0.00114 0.00138 0.00049 0.00025 121 4YZ -0.00001 0.00020 0.00033 0.00007 0.00006 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00001 -0.00004 0.00000 0.00000 124 2PX 0.00000 -0.00003 -0.00021 0.00000 -0.00001 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 127 3S 0.00001 -0.00046 -0.00200 0.00001 0.00006 128 3PX 0.00006 -0.00163 -0.00548 -0.00005 -0.00019 129 3PY 0.00000 -0.00004 -0.00005 -0.00005 -0.00001 130 3PZ 0.00001 -0.00023 -0.00075 -0.00002 0.00031 131 4XX 0.00000 0.00001 0.00009 0.00000 0.00001 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00004 0.00018 0.00002 0.00000 143 3PX 0.00000 0.00000 -0.00001 0.00000 -0.00001 144 3PY 0.00000 -0.00001 0.00009 0.00000 0.00000 145 3PZ 0.00000 0.00001 0.00004 0.00000 0.00003 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00003 -0.00005 -0.00009 -0.00004 154 2PX 0.00000 -0.00002 0.00000 -0.00003 -0.00002 155 2PY 0.00000 -0.00013 -0.00016 -0.00029 -0.00009 156 2PZ 0.00000 -0.00002 -0.00003 -0.00002 -0.00001 157 3S -0.00001 -0.00119 -0.00022 -0.00334 -0.00022 158 3PX -0.00001 -0.00021 0.00004 -0.00023 -0.00039 159 3PY 0.00007 -0.00205 -0.00113 -0.00368 -0.00052 160 3PZ -0.00001 -0.00031 0.00017 -0.00007 -0.00006 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00001 0.00002 0.00001 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 167 19 H 1S 0.00000 -0.00012 -0.00015 0.00000 -0.00039 168 2S 0.00017 -0.00239 -0.00234 0.00000 -0.00679 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00004 0.00008 0.00001 -0.00004 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00007 0.00007 0.00012 0.00015 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00001 0.00002 0.00002 0.00000 182 3PY 0.00000 0.00001 0.00000 0.00002 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.38381 52 3PX 0.00000 0.07436 53 3PY 0.00000 0.00000 0.08485 54 3PZ 0.00000 0.00000 0.00000 0.08205 55 4XX -0.00518 0.00000 0.00000 0.00000 0.00138 56 4YY 0.00243 0.00000 0.00000 0.00000 -0.00021 57 4ZZ -0.00399 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00014 -0.00088 -0.00028 -0.00014 -0.00005 62 2S 0.00144 0.01112 0.00249 0.00223 0.00124 63 2PX 0.01515 0.01092 0.00211 0.00630 -0.00034 64 2PY 0.00106 0.00622 -0.00100 0.00134 0.00068 65 2PZ 0.00396 0.00801 0.00084 -0.00113 0.00100 66 3S -0.02471 0.01915 0.00293 0.00053 0.00248 67 3PX 0.00085 0.00108 0.00016 0.00422 -0.00004 68 3PY -0.00133 0.00520 0.00040 0.00103 0.00058 69 3PZ -0.00131 0.00729 -0.00003 0.00015 0.00083 70 4XX 0.00185 0.00013 0.00045 0.00077 0.00008 71 4YY -0.00030 -0.00051 -0.00031 -0.00012 -0.00005 72 4ZZ -0.00065 -0.00027 -0.00003 -0.00036 -0.00003 73 4XY 0.00021 0.00011 0.00026 0.00008 -0.00004 74 4XZ 0.00030 0.00014 0.00003 0.00012 -0.00008 75 4YZ 0.00005 0.00010 0.00006 0.00002 0.00001 76 6 C 1S 0.00001 0.00003 0.00006 0.00001 0.00000 77 2S -0.00018 -0.00062 -0.00090 -0.00017 0.00000 78 2PX 0.00017 -0.00031 0.00164 -0.00041 0.00000 79 2PY -0.00067 -0.00218 -0.00082 -0.00047 -0.00001 80 2PZ 0.00004 -0.00038 0.00040 -0.00014 0.00000 81 3S -0.00205 -0.00067 -0.00773 -0.00098 -0.00006 82 3PX 0.00002 -0.00007 0.00173 -0.00107 0.00000 83 3PY -0.00215 -0.00462 -0.00356 -0.00059 -0.00021 84 3PZ 0.00003 -0.00076 0.00036 -0.00077 0.00000 85 4XX 0.00000 0.00001 0.00007 0.00001 0.00000 86 4YY 0.00001 -0.00004 0.00003 -0.00002 0.00000 87 4ZZ -0.00002 0.00005 -0.00008 0.00001 0.00000 88 4XY 0.00003 0.00006 0.00003 0.00004 0.00000 89 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 90 4YZ 0.00001 0.00004 0.00001 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 -0.00005 0.00000 0.00000 92 2S 0.00022 0.00000 -0.00015 0.00000 0.00000 93 8 H 1S 0.00007 0.00000 0.00004 0.00018 0.00000 94 2S 0.00109 0.00002 0.00091 0.00227 0.00000 95 9 H 1S -0.00265 -0.00002 0.00000 -0.00402 0.00000 96 2S -0.00982 -0.00013 0.00001 -0.01569 0.00021 97 10 H 1S 0.04030 -0.00002 0.05217 0.00003 -0.00097 98 2S 0.02401 0.00001 0.04945 0.00014 -0.00242 99 11 H 1S -0.00189 -0.00206 0.00001 -0.00123 -0.00001 100 2S -0.00812 -0.00507 -0.00007 -0.00718 -0.00029 101 12 H 1S 0.00001 0.00011 -0.00008 0.00000 0.00000 102 2S 0.00021 0.00094 0.00000 0.00002 0.00000 103 13 H 1S 0.00000 0.00011 -0.00009 0.00001 0.00000 104 2S -0.00001 0.00076 -0.00038 0.00040 0.00001 105 14 H 1S -0.00123 -0.00262 0.00011 -0.00002 0.00010 106 2S -0.00205 -0.01062 0.00031 0.00005 0.00068 107 15 C 1S 0.00037 -0.00033 -0.00008 -0.00060 -0.00002 108 2S 0.00172 0.00914 0.00181 0.00714 0.00063 109 2PX 0.01548 0.00333 0.00443 0.01114 -0.00025 110 2PY 0.00282 0.00480 -0.00072 0.00411 0.00035 111 2PZ 0.01564 0.01179 0.00349 -0.00225 0.00085 112 3S -0.01349 0.00585 0.00113 0.00465 0.00115 113 3PX -0.00822 -0.00178 0.00033 0.00635 0.00035 114 3PY 0.00161 0.00429 -0.00055 0.00337 0.00025 115 3PZ 0.00967 0.00660 0.00152 -0.00334 0.00068 116 4XX 0.00323 -0.00060 0.00069 0.00169 0.00004 117 4YY -0.00076 -0.00031 -0.00028 -0.00060 -0.00004 118 4ZZ -0.00157 0.00027 -0.00036 -0.00082 -0.00003 119 4XY 0.00021 0.00002 0.00021 0.00015 -0.00002 120 4XZ 0.00111 0.00011 0.00026 -0.00006 -0.00008 121 4YZ 0.00015 0.00014 0.00007 0.00000 0.00001 122 16 O 1S -0.00001 -0.00003 -0.00001 0.00001 0.00000 123 2S 0.00036 0.00029 0.00011 -0.00005 0.00000 124 2PX -0.00338 -0.00287 -0.00025 -0.00038 0.00002 125 2PY -0.00007 0.00015 -0.00030 -0.00003 0.00000 126 2PZ -0.00089 -0.00014 -0.00007 0.00068 0.00000 127 3S 0.00022 0.00008 0.00041 -0.00031 0.00007 128 3PX -0.01894 -0.01007 -0.00100 -0.00135 0.00068 129 3PY -0.00034 0.00050 -0.00135 -0.00010 -0.00001 130 3PZ -0.00472 -0.00083 -0.00027 0.00412 0.00004 131 4XX -0.00009 0.00034 0.00000 0.00001 0.00001 132 4YY 0.00012 -0.00017 0.00000 0.00003 0.00000 133 4ZZ -0.00003 -0.00006 0.00000 -0.00001 0.00000 134 4XY 0.00002 0.00003 -0.00007 0.00000 0.00000 135 4XZ -0.00001 0.00003 0.00000 0.00001 0.00000 136 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00001 0.00000 -0.00005 -0.00001 0.00000 139 2PX 0.00011 -0.00004 -0.00004 -0.00004 0.00000 140 2PY -0.00003 -0.00005 -0.00003 0.00000 0.00000 141 2PZ 0.00000 0.00001 -0.00001 0.00001 0.00000 142 3S 0.00021 0.00047 -0.00013 -0.00006 0.00000 143 3PX -0.00046 -0.00022 -0.00055 -0.00008 0.00000 144 3PY -0.00061 0.00024 -0.00001 0.00002 -0.00001 145 3PZ 0.00016 0.00011 0.00004 0.00038 0.00000 146 4XX -0.00005 -0.00004 -0.00004 0.00000 0.00000 147 4YY -0.00001 0.00001 0.00000 0.00000 0.00000 148 4ZZ 0.00003 0.00000 0.00002 0.00000 0.00000 149 4XY -0.00002 -0.00002 -0.00001 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00002 0.00002 0.00003 0.00003 0.00000 153 2S -0.00067 -0.00072 -0.00092 -0.00054 0.00000 154 2PX 0.00013 -0.00006 0.00076 -0.00022 0.00000 155 2PY -0.00187 -0.00140 -0.00064 -0.00175 -0.00001 156 2PZ -0.00047 -0.00074 0.00036 0.00002 0.00000 157 3S -0.00363 0.00016 -0.00547 -0.00116 -0.00006 158 3PX -0.00009 -0.00006 0.00026 -0.00095 -0.00003 159 3PY -0.00553 -0.00131 -0.00253 -0.00261 -0.00012 160 3PZ -0.00153 -0.00057 0.00016 -0.00037 0.00002 161 4XX 0.00002 0.00003 0.00013 0.00004 0.00000 162 4YY -0.00002 -0.00004 -0.00001 -0.00006 0.00000 163 4ZZ 0.00000 0.00003 -0.00011 0.00001 0.00000 164 4XY 0.00004 0.00002 0.00008 0.00004 0.00000 165 4XZ 0.00001 0.00000 0.00004 0.00000 0.00000 166 4YZ 0.00007 0.00007 0.00006 -0.00001 0.00000 167 19 H 1S -0.00456 -0.00151 -0.00011 -0.00296 0.00000 168 2S -0.01869 -0.00447 -0.00027 -0.01291 -0.00013 169 20 H 1S 0.00008 -0.00002 0.00007 -0.00005 0.00000 170 2S 0.00215 0.00010 0.00108 -0.00064 -0.00001 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S -0.00020 -0.00010 -0.00007 0.00000 0.00000 173 22 H 1S 0.00006 0.00008 -0.00004 0.00008 0.00000 174 2S 0.00069 0.00068 -0.00011 0.00097 0.00001 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S -0.00002 0.00000 -0.00001 0.00000 0.00000 177 2PX -0.00001 0.00002 -0.00005 0.00000 0.00000 178 2PY 0.00000 0.00005 0.00002 0.00001 0.00000 179 2PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 180 3S -0.00035 -0.00009 -0.00012 -0.00008 0.00000 181 3PX 0.00007 0.00019 -0.00024 0.00003 0.00000 182 3PY -0.00007 0.00044 0.00015 0.00006 0.00000 183 3PZ -0.00005 0.00001 -0.00011 0.00012 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 187 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00180 57 4ZZ -0.00023 0.00137 58 4XY 0.00000 0.00000 0.00064 59 4XZ 0.00000 0.00000 0.00000 0.00117 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00077 61 5 C 1S 0.00000 0.00000 -0.00002 -0.00004 -0.00001 62 2S -0.00021 -0.00018 0.00047 0.00073 0.00012 63 2PX -0.00022 -0.00025 0.00081 0.00111 0.00033 64 2PY -0.00001 0.00003 0.00012 0.00029 0.00003 65 2PZ -0.00007 -0.00008 0.00030 0.00000 0.00000 66 3S -0.00117 -0.00034 0.00032 0.00059 0.00007 67 3PX -0.00054 -0.00017 0.00014 0.00019 0.00010 68 3PY -0.00022 -0.00007 0.00017 0.00012 0.00003 69 3PZ -0.00015 -0.00037 0.00010 0.00012 0.00000 70 4XX -0.00005 -0.00004 -0.00003 -0.00006 0.00002 71 4YY 0.00002 -0.00001 0.00000 -0.00001 0.00000 72 4ZZ -0.00001 0.00001 -0.00002 0.00000 0.00000 73 4XY 0.00000 -0.00002 0.00000 0.00002 0.00000 74 4XZ 0.00000 0.00000 0.00003 0.00001 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00001 0.00000 0.00001 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00004 0.00000 0.00004 0.00000 0.00001 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00030 -0.00007 0.00004 0.00002 0.00001 82 3PX 0.00003 -0.00002 0.00001 0.00001 0.00000 83 3PY 0.00050 -0.00011 0.00014 -0.00004 0.00004 84 3PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00002 0.00001 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00005 0.00000 0.00000 0.00000 96 2S -0.00023 0.00023 0.00000 0.00000 0.00000 97 10 H 1S 0.00739 -0.00104 0.00000 0.00000 0.00003 98 2S 0.00672 -0.00269 0.00000 0.00000 0.00001 99 11 H 1S 0.00000 0.00004 0.00000 0.00005 0.00000 100 2S -0.00011 0.00065 -0.00001 0.00013 -0.00001 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00001 -0.00001 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00001 0.00000 0.00000 -0.00001 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00015 -0.00012 -0.00002 -0.00002 0.00000 107 15 C 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00001 108 2S -0.00020 0.00011 0.00039 0.00120 0.00025 109 2PX -0.00036 0.00002 0.00036 0.00102 0.00044 110 2PY -0.00001 0.00019 0.00009 0.00052 0.00005 111 2PZ -0.00011 -0.00038 0.00053 0.00021 0.00013 112 3S -0.00093 0.00042 0.00022 0.00075 0.00012 113 3PX -0.00081 0.00025 0.00002 0.00009 0.00012 114 3PY -0.00018 0.00007 0.00011 0.00016 0.00004 115 3PZ -0.00025 -0.00048 0.00012 -0.00002 -0.00001 116 4XX -0.00002 -0.00007 -0.00003 -0.00005 0.00002 117 4YY 0.00002 -0.00002 0.00000 -0.00001 0.00000 118 4ZZ -0.00002 0.00003 -0.00002 0.00000 -0.00002 119 4XY 0.00000 -0.00002 0.00000 0.00002 0.00000 120 4XZ -0.00001 0.00000 0.00004 0.00004 0.00001 121 4YZ 0.00000 -0.00002 0.00000 -0.00001 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 -0.00001 0.00000 -0.00002 0.00000 128 3PX -0.00006 -0.00005 -0.00002 -0.00004 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00001 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00004 -0.00001 0.00003 0.00000 0.00002 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00026 -0.00005 0.00004 0.00001 0.00003 158 3PX 0.00002 0.00003 0.00000 0.00000 0.00000 159 3PY 0.00043 -0.00015 0.00008 -0.00003 0.00006 160 3PZ -0.00001 0.00000 0.00002 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00006 0.00000 0.00002 0.00000 168 2S -0.00015 0.00064 0.00000 -0.00003 -0.00001 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S -0.00001 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05162 62 2S -0.01180 0.30549 63 2PX 0.00000 0.00000 0.39105 64 2PY 0.00000 0.00000 0.00000 0.38161 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.40265 66 3S -0.03523 0.23673 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.10926 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.09981 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.10332 70 4XX -0.00131 -0.00202 0.00000 0.00000 0.00000 71 4YY -0.00122 -0.00376 0.00000 0.00000 0.00000 72 4ZZ -0.00138 -0.00049 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00015 0.00000 -0.00112 0.00000 77 2S -0.00015 0.00402 0.00000 0.02363 0.00000 78 2PX 0.00000 0.00000 0.00073 0.00000 0.00000 79 2PY -0.00112 0.02363 0.00000 0.07918 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00036 81 3S 0.00022 0.00380 0.00000 0.02825 0.00000 82 3PX 0.00000 0.00000 -0.00113 0.00000 0.00000 83 3PY -0.00135 0.01938 0.00000 0.03429 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00034 85 4XX 0.00000 -0.00022 0.00000 -0.00068 0.00000 86 4YY -0.00012 0.00265 0.00000 0.00266 0.00000 87 4ZZ 0.00000 -0.00027 0.00000 -0.00063 0.00000 88 4XY 0.00000 0.00000 0.00111 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00116 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00006 0.00004 0.00029 0.00001 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00008 0.00014 0.00002 0.00021 97 10 H 1S 0.00000 -0.00009 -0.00014 -0.00023 -0.00004 98 2S 0.00010 -0.00158 -0.00233 -0.00377 -0.00061 99 11 H 1S -0.00162 0.02677 0.00077 0.01160 0.08387 100 2S -0.00052 0.00897 0.00054 0.00720 0.05640 101 12 H 1S 0.00000 -0.00012 -0.00010 -0.00033 -0.00005 102 2S 0.00012 -0.00212 -0.00103 -0.00467 -0.00087 103 13 H 1S 0.00000 -0.00013 0.00000 -0.00033 -0.00012 104 2S 0.00014 -0.00235 0.00006 -0.00490 -0.00164 105 14 H 1S -0.00162 0.02742 0.05786 0.01091 0.02729 106 2S -0.00069 0.01168 0.03821 0.00670 0.01772 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00005 -0.00025 0.00000 0.00000 109 2PX 0.00000 -0.00016 -0.00042 0.00000 -0.00001 110 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 111 2PZ 0.00000 0.00000 -0.00004 0.00000 -0.00001 112 3S 0.00007 -0.00122 -0.00361 0.00000 -0.00027 113 3PX 0.00009 -0.00060 -0.00037 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00001 -0.00001 0.00000 115 3PZ 0.00000 -0.00007 -0.00040 0.00000 0.00004 116 4XX 0.00000 0.00003 0.00017 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00001 0.00000 0.00000 128 3PX 0.00000 0.00001 0.00005 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 154 2PX 0.00000 -0.00001 -0.00003 -0.00001 0.00000 155 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00001 -0.00026 -0.00061 -0.00022 0.00008 158 3PX 0.00002 -0.00057 -0.00071 -0.00022 0.00005 159 3PY 0.00000 -0.00006 -0.00047 -0.00001 0.00000 160 3PZ 0.00000 -0.00002 -0.00005 -0.00006 -0.00011 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 168 2S 0.00000 -0.00010 -0.00012 0.00003 0.00011 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00002 0.00002 -0.00003 -0.00002 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3S 0.33243 67 3PX 0.00000 0.10035 68 3PY 0.00000 0.00000 0.08717 69 3PZ 0.00000 0.00000 0.00000 0.08589 70 4XX -0.00097 0.00000 0.00000 0.00000 0.00124 71 4YY -0.00295 0.00000 0.00000 0.00000 -0.00011 72 4ZZ -0.00029 0.00000 0.00000 0.00000 -0.00011 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00022 0.00000 -0.00135 0.00000 0.00000 77 2S 0.00380 0.00000 0.01938 0.00000 -0.00022 78 2PX 0.00000 -0.00113 0.00000 0.00000 0.00000 79 2PY 0.02825 0.00000 0.03429 0.00000 -0.00068 80 2PZ 0.00000 0.00000 0.00000 -0.00034 0.00000 81 3S -0.00293 0.00000 0.01681 0.00000 -0.00104 82 3PX 0.00000 -0.00421 0.00000 0.00000 0.00000 83 3PY 0.01681 0.00000 0.01493 0.00000 -0.00166 84 3PZ 0.00000 0.00000 0.00000 -0.00152 0.00000 85 4XX -0.00104 0.00000 -0.00166 0.00000 0.00001 86 4YY 0.00396 0.00000 0.00191 0.00000 -0.00002 87 4ZZ -0.00123 0.00000 -0.00120 0.00000 0.00000 88 4XY 0.00000 0.00079 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00073 0.00000 91 7 H 1S 0.00009 0.00001 0.00024 0.00000 0.00000 92 2S 0.00136 0.00025 0.00279 0.00003 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00001 -0.00007 0.00006 -0.00005 0.00000 95 9 H 1S 0.00005 0.00012 0.00002 -0.00002 0.00000 96 2S 0.00069 0.00112 0.00018 0.00055 0.00001 97 10 H 1S -0.00331 -0.00183 -0.00074 -0.00050 -0.00001 98 2S -0.01005 -0.00528 -0.00407 -0.00139 -0.00032 99 11 H 1S 0.03228 0.00049 0.00740 0.05366 -0.00093 100 2S 0.00390 0.00053 0.00656 0.05410 -0.00263 101 12 H 1S -0.00160 -0.00112 -0.00242 -0.00024 0.00000 102 2S -0.00622 -0.00266 -0.00716 -0.00141 0.00002 103 13 H 1S -0.00222 -0.00002 -0.00233 -0.00105 0.00000 104 2S -0.00810 0.00005 -0.00736 -0.00342 0.00020 105 14 H 1S 0.03083 0.04041 0.00769 0.01679 0.00229 106 2S 0.00145 0.04215 0.00693 0.01647 0.00296 107 15 C 1S 0.00010 0.00028 0.00000 0.00001 0.00000 108 2S -0.00185 -0.00402 0.00000 -0.00005 0.00003 109 2PX -0.00210 -0.00287 -0.00001 0.00017 0.00013 110 2PY 0.00000 0.00000 -0.00017 0.00000 0.00000 111 2PZ -0.00010 -0.00052 0.00000 -0.00055 0.00001 112 3S -0.00600 -0.01109 -0.00001 -0.00065 0.00035 113 3PX -0.00018 0.00082 0.00000 -0.00017 0.00048 114 3PY 0.00001 0.00001 0.00003 0.00000 0.00000 115 3PZ -0.00019 -0.00085 0.00000 -0.00035 0.00005 116 4XX 0.00013 0.00066 0.00000 0.00001 0.00000 117 4YY -0.00002 -0.00004 0.00000 0.00000 0.00000 118 4ZZ 0.00001 -0.00009 0.00000 -0.00001 0.00000 119 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 120 4XZ -0.00003 -0.00005 0.00000 -0.00005 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00001 0.00000 0.00000 0.00000 124 2PX 0.00003 0.00010 0.00001 0.00001 0.00000 125 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 126 2PZ 0.00000 -0.00001 0.00000 0.00001 0.00000 127 3S 0.00016 0.00050 0.00002 0.00000 0.00000 128 3PX 0.00065 0.00145 0.00007 0.00007 0.00000 129 3PY -0.00005 -0.00007 0.00001 0.00000 0.00000 130 3PZ -0.00005 -0.00010 0.00000 0.00014 0.00000 131 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00004 -0.00006 0.00001 0.00000 0.00000 143 3PX 0.00002 0.00003 0.00001 0.00001 0.00000 144 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 145 3PZ -0.00001 -0.00003 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00001 0.00000 0.00001 0.00000 0.00000 153 2S -0.00021 -0.00010 -0.00005 0.00000 0.00000 154 2PX -0.00094 -0.00071 -0.00033 0.00002 0.00000 155 2PY 0.00003 -0.00015 -0.00006 0.00003 0.00000 156 2PZ -0.00006 -0.00004 0.00000 -0.00002 0.00000 157 3S -0.00160 -0.00112 -0.00103 0.00023 -0.00004 158 3PX -0.00302 -0.00150 -0.00059 0.00009 0.00000 159 3PY 0.00050 -0.00032 -0.00021 0.00003 -0.00004 160 3PZ -0.00020 -0.00014 -0.00013 -0.00035 0.00000 161 4XX -0.00001 0.00000 -0.00002 0.00000 0.00000 162 4YY 0.00000 -0.00003 0.00002 0.00000 0.00000 163 4ZZ 0.00002 0.00003 -0.00001 0.00000 0.00000 164 4XY -0.00001 -0.00001 0.00000 0.00000 0.00000 165 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S -0.00013 0.00003 -0.00004 -0.00041 0.00000 168 2S 0.00061 0.00138 0.00008 -0.00109 -0.00007 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S -0.00003 -0.00006 0.00000 -0.00002 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00001 0.00000 0.00000 0.00000 173 22 H 1S 0.00003 0.00003 -0.00001 -0.00001 0.00000 174 2S 0.00049 0.00018 -0.00033 -0.00008 0.00001 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00004 0.00003 0.00002 0.00000 0.00000 182 3PY 0.00003 0.00008 0.00001 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 4YY 0.00127 72 4ZZ -0.00014 0.00142 73 4XY 0.00000 0.00000 0.00084 74 4XZ 0.00000 0.00000 0.00000 0.00094 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00088 76 6 C 1S -0.00012 0.00000 0.00000 0.00000 0.00000 77 2S 0.00265 -0.00027 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00111 0.00000 0.00000 79 2PY 0.00266 -0.00063 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00116 81 3S 0.00396 -0.00123 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.00079 0.00000 0.00000 83 3PY 0.00191 -0.00120 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00073 85 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 86 4YY -0.00002 -0.00001 0.00000 0.00000 0.00000 87 4ZZ -0.00001 0.00001 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 -0.00012 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00015 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 -0.00003 0.00000 -0.00001 0.00000 97 10 H 1S 0.00004 0.00000 0.00004 0.00000 0.00001 98 2S 0.00060 -0.00010 0.00011 -0.00002 0.00003 99 11 H 1S -0.00088 0.00552 0.00003 0.00016 0.00192 100 2S -0.00150 0.00556 0.00000 0.00005 0.00044 101 12 H 1S 0.00002 0.00000 0.00004 0.00000 0.00002 102 2S -0.00009 0.00017 0.00021 -0.00002 0.00012 103 13 H 1S 0.00002 0.00000 0.00000 0.00000 0.00006 104 2S -0.00015 0.00002 0.00000 0.00000 0.00031 105 14 H 1S -0.00082 -0.00031 0.00131 0.00272 0.00054 106 2S -0.00140 -0.00073 0.00028 0.00059 0.00013 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 -0.00001 0.00000 0.00001 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00005 -0.00004 0.00000 0.00003 0.00000 113 3PX -0.00014 -0.00009 0.00000 0.00003 0.00000 114 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 115 3PZ -0.00001 0.00000 0.00000 -0.00003 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 0.00002 -0.00002 0.00000 0.00000 158 3PX -0.00002 0.00002 0.00001 0.00000 0.00000 159 3PY 0.00002 -0.00001 0.00001 0.00000 0.00000 160 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00005 0.00000 -0.00002 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05162 77 2S -0.01180 0.30549 78 2PX 0.00000 0.00000 0.39105 79 2PY 0.00000 0.00000 0.00000 0.38161 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.40265 81 3S -0.03523 0.23673 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.10926 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.09981 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.10332 85 4XX -0.00131 -0.00202 0.00000 0.00000 0.00000 86 4YY -0.00122 -0.00376 0.00000 0.00000 0.00000 87 4ZZ -0.00138 -0.00049 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00009 -0.00014 -0.00023 -0.00004 92 2S 0.00010 -0.00158 -0.00233 -0.00377 -0.00061 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00008 0.00014 0.00002 0.00021 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00006 0.00004 0.00029 0.00001 99 11 H 1S 0.00000 -0.00013 0.00000 -0.00033 -0.00012 100 2S 0.00014 -0.00235 0.00006 -0.00490 -0.00164 101 12 H 1S -0.00162 0.02742 0.05787 0.01092 0.02728 102 2S -0.00069 0.01168 0.03821 0.00671 0.01772 103 13 H 1S -0.00162 0.02677 0.00077 0.01160 0.08388 104 2S -0.00052 0.00897 0.00054 0.00720 0.05641 105 14 H 1S 0.00000 -0.00012 -0.00010 -0.00033 -0.00005 106 2S 0.00012 -0.00212 -0.00103 -0.00467 -0.00087 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 109 2PX 0.00000 -0.00001 -0.00003 -0.00001 0.00000 110 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00001 -0.00026 -0.00061 -0.00022 0.00008 113 3PX 0.00002 -0.00057 -0.00071 -0.00022 0.00005 114 3PY 0.00000 -0.00006 -0.00047 -0.00001 0.00000 115 3PZ 0.00000 -0.00002 -0.00005 -0.00006 -0.00011 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00005 -0.00025 0.00000 0.00000 154 2PX 0.00000 -0.00016 -0.00042 0.00000 -0.00001 155 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 156 2PZ 0.00000 0.00000 -0.00004 0.00000 -0.00001 157 3S 0.00007 -0.00122 -0.00361 0.00000 -0.00027 158 3PX 0.00009 -0.00060 -0.00037 0.00000 0.00000 159 3PY 0.00000 0.00000 0.00001 -0.00001 0.00000 160 3PZ 0.00000 -0.00007 -0.00040 0.00000 0.00004 161 4XX 0.00000 0.00003 0.00017 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00002 0.00002 -0.00003 -0.00002 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 174 2S 0.00000 -0.00010 -0.00012 0.00003 0.00011 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00001 0.00000 0.00000 181 3PX 0.00000 0.00001 0.00005 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 3S 0.33242 82 3PX 0.00000 0.10035 83 3PY 0.00000 0.00000 0.08717 84 3PZ 0.00000 0.00000 0.00000 0.08589 85 4XX -0.00097 0.00000 0.00000 0.00000 0.00124 86 4YY -0.00295 0.00000 0.00000 0.00000 -0.00011 87 4ZZ -0.00029 0.00000 0.00000 0.00000 -0.00011 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00331 -0.00183 -0.00074 -0.00050 -0.00001 92 2S -0.01005 -0.00528 -0.00407 -0.00139 -0.00032 93 8 H 1S 0.00005 0.00012 0.00002 -0.00002 0.00000 94 2S 0.00069 0.00112 0.00018 0.00055 0.00001 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00001 -0.00007 0.00006 -0.00005 0.00000 97 10 H 1S 0.00009 0.00001 0.00024 0.00000 0.00000 98 2S 0.00136 0.00025 0.00279 0.00003 0.00000 99 11 H 1S -0.00222 -0.00002 -0.00233 -0.00105 0.00000 100 2S -0.00810 0.00005 -0.00736 -0.00342 0.00020 101 12 H 1S 0.03083 0.04042 0.00769 0.01679 0.00229 102 2S 0.00145 0.04216 0.00693 0.01647 0.00296 103 13 H 1S 0.03228 0.00049 0.00739 0.05366 -0.00093 104 2S 0.00390 0.00053 0.00656 0.05411 -0.00263 105 14 H 1S -0.00160 -0.00112 -0.00242 -0.00024 0.00000 106 2S -0.00622 -0.00266 -0.00716 -0.00141 0.00002 107 15 C 1S 0.00001 0.00000 0.00001 0.00000 0.00000 108 2S -0.00021 -0.00010 -0.00005 0.00000 0.00000 109 2PX -0.00094 -0.00071 -0.00033 0.00002 0.00000 110 2PY 0.00003 -0.00015 -0.00006 0.00003 0.00000 111 2PZ -0.00006 -0.00004 0.00000 -0.00002 0.00000 112 3S -0.00160 -0.00112 -0.00103 0.00023 -0.00004 113 3PX -0.00302 -0.00150 -0.00059 0.00009 0.00000 114 3PY 0.00050 -0.00032 -0.00021 0.00003 -0.00004 115 3PZ -0.00020 -0.00014 -0.00013 -0.00035 0.00000 116 4XX -0.00001 0.00000 -0.00002 0.00000 0.00000 117 4YY 0.00000 -0.00003 0.00002 0.00000 0.00000 118 4ZZ 0.00002 0.00003 -0.00001 0.00000 0.00000 119 4XY -0.00001 -0.00001 0.00000 0.00000 0.00000 120 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00004 0.00003 0.00002 0.00000 0.00000 129 3PY 0.00003 0.00008 0.00001 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00004 -0.00006 0.00001 0.00000 0.00000 143 3PX 0.00002 0.00003 0.00001 0.00001 0.00000 144 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 145 3PZ -0.00001 -0.00003 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00010 0.00028 0.00000 0.00001 0.00000 153 2S -0.00185 -0.00402 0.00000 -0.00005 0.00003 154 2PX -0.00210 -0.00287 -0.00001 0.00017 0.00013 155 2PY 0.00000 0.00000 -0.00017 0.00000 0.00000 156 2PZ -0.00010 -0.00052 0.00000 -0.00055 0.00001 157 3S -0.00600 -0.01109 -0.00001 -0.00065 0.00035 158 3PX -0.00018 0.00082 0.00000 -0.00017 0.00048 159 3PY 0.00001 0.00001 0.00003 0.00000 0.00000 160 3PZ -0.00019 -0.00085 0.00000 -0.00035 0.00005 161 4XX 0.00013 0.00066 0.00000 0.00001 0.00000 162 4YY -0.00002 -0.00004 0.00000 0.00000 0.00000 163 4ZZ 0.00001 -0.00009 0.00000 -0.00001 0.00000 164 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 165 4XZ -0.00003 -0.00005 0.00000 -0.00005 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00003 0.00003 -0.00001 -0.00001 0.00000 168 2S 0.00049 0.00018 -0.00033 -0.00008 0.00001 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S -0.00003 -0.00006 0.00000 -0.00002 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00001 0.00000 0.00000 0.00000 173 22 H 1S -0.00013 0.00003 -0.00004 -0.00041 0.00000 174 2S 0.00061 0.00138 0.00008 -0.00109 -0.00007 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00001 0.00000 0.00000 0.00000 177 2PX 0.00003 0.00010 0.00001 0.00001 0.00000 178 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 179 2PZ 0.00000 -0.00001 0.00000 0.00001 0.00000 180 3S 0.00016 0.00050 0.00002 0.00000 0.00000 181 3PX 0.00065 0.00145 0.00007 0.00007 0.00000 182 3PY -0.00005 -0.00007 0.00001 0.00000 0.00000 183 3PZ -0.00005 -0.00010 0.00000 0.00014 0.00000 184 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 4YY 0.00127 87 4ZZ -0.00014 0.00142 88 4XY 0.00000 0.00000 0.00084 89 4XZ 0.00000 0.00000 0.00000 0.00094 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00088 91 7 H 1S 0.00004 0.00000 0.00004 0.00000 0.00001 92 2S 0.00060 -0.00010 0.00011 -0.00002 0.00003 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 -0.00003 0.00000 -0.00001 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 99 11 H 1S 0.00002 0.00000 0.00000 0.00000 0.00006 100 2S -0.00015 0.00002 0.00000 0.00000 0.00031 101 12 H 1S -0.00082 -0.00031 0.00131 0.00272 0.00054 102 2S -0.00140 -0.00073 0.00028 0.00059 0.00013 103 13 H 1S -0.00088 0.00552 0.00003 0.00016 0.00191 104 2S -0.00150 0.00556 0.00000 0.00005 0.00044 105 14 H 1S 0.00002 0.00000 0.00004 0.00000 0.00002 106 2S -0.00009 0.00017 0.00021 -0.00002 0.00012 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00002 -0.00002 0.00000 0.00000 113 3PX -0.00002 0.00002 0.00001 0.00000 0.00000 114 3PY 0.00002 -0.00001 0.00001 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 -0.00001 0.00000 0.00001 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S -0.00005 -0.00004 0.00000 0.00003 0.00000 158 3PX -0.00014 -0.00009 0.00000 0.00003 0.00000 159 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 160 3PZ -0.00001 0.00000 0.00000 -0.00003 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00005 0.00000 -0.00002 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21631 92 2S 0.11427 0.16016 93 8 H 1S -0.00001 -0.00083 0.21651 94 2S -0.00091 -0.00414 0.11074 0.15117 95 9 H 1S 0.00000 0.00000 -0.00001 -0.00068 0.21651 96 2S 0.00000 -0.00012 -0.00068 -0.00470 0.11074 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 98 2S 0.00000 0.00000 0.00000 -0.00012 -0.00083 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00014 0.00000 0.00002 0.00000 101 12 H 1S -0.00001 -0.00035 0.00000 0.00002 0.00000 102 2S -0.00043 -0.00166 0.00004 0.00054 0.00000 103 13 H 1S 0.00000 -0.00027 0.00000 0.00000 0.00000 104 2S -0.00031 -0.00132 0.00000 -0.00018 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00013 0.00000 -0.00002 0.00004 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00007 0.00000 -0.00001 0.00000 109 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00033 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00002 0.00000 -0.00001 0.00000 112 3S 0.00008 0.00142 0.00000 0.00002 0.00003 113 3PX 0.00000 0.00005 0.00000 -0.00006 0.00007 114 3PY 0.00020 0.00284 0.00000 0.00006 0.00002 115 3PZ -0.00001 -0.00001 0.00001 0.00008 -0.00002 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00001 0.00000 -0.00001 0.00000 128 3PX 0.00000 -0.00003 0.00000 -0.00001 0.00000 129 3PY 0.00000 -0.00003 0.00000 -0.00001 0.00000 130 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 139 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 -0.00016 0.00000 -0.00002 0.00000 143 3PX 0.00000 -0.00015 0.00000 -0.00002 0.00000 144 3PY 0.00000 -0.00001 0.00000 -0.00002 0.00000 145 3PZ 0.00000 -0.00001 -0.00001 -0.00007 -0.00001 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00013 0.00000 0.00000 0.00000 153 2S -0.00010 -0.00206 0.00000 0.00009 0.00000 154 2PX -0.00017 -0.00194 0.00000 0.00007 0.00000 155 2PY -0.00024 -0.00445 0.00000 0.00002 0.00000 156 2PZ -0.00006 -0.00099 0.00000 0.00026 0.00000 157 3S -0.00254 -0.01011 0.00003 0.00049 0.00000 158 3PX -0.00203 -0.00484 0.00007 0.00070 0.00000 159 3PY -0.00035 -0.00345 0.00002 0.00019 0.00000 160 3PZ -0.00064 -0.00233 -0.00002 0.00041 0.00001 161 4XX 0.00000 -0.00023 0.00000 0.00001 0.00000 162 4YY 0.00005 0.00075 0.00000 0.00000 0.00000 163 4ZZ -0.00001 -0.00020 0.00000 -0.00003 0.00000 164 4XY 0.00003 0.00007 0.00000 0.00000 0.00000 165 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 166 4YZ 0.00002 0.00010 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 -0.00014 0.00000 0.00002 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 170 2S 0.00000 0.00010 0.00003 0.00037 0.00003 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S -0.00001 -0.00057 0.00000 0.00000 0.00000 174 2S -0.00051 -0.00278 0.00000 -0.00016 0.00000 175 23 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 176 2S 0.00000 0.00014 0.00000 0.00000 0.00000 177 2PX 0.00000 -0.00024 0.00000 0.00001 0.00000 178 2PY 0.00000 0.00018 0.00000 0.00000 0.00000 179 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 180 3S -0.00004 0.00121 0.00000 0.00014 0.00000 181 3PX -0.00017 -0.00152 0.00000 0.00018 0.00000 182 3PY -0.00003 0.00108 0.00000 -0.00001 0.00000 183 3PZ 0.00000 0.00002 -0.00001 -0.00010 0.00000 184 4XX 0.00000 -0.00005 0.00000 0.00000 0.00000 185 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 2S 0.15117 97 10 H 1S -0.00091 0.21631 98 2S -0.00414 0.11427 0.16015 99 11 H 1S 0.00000 0.00000 -0.00027 0.21454 100 2S -0.00018 -0.00031 -0.00132 0.11470 0.16411 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00036 102 2S -0.00002 0.00000 -0.00013 0.00038 0.00375 103 13 H 1S 0.00000 0.00000 0.00000 -0.00004 -0.00146 104 2S 0.00002 0.00000 -0.00014 -0.00146 -0.00598 105 14 H 1S 0.00002 -0.00001 -0.00035 -0.00048 -0.00776 106 2S 0.00054 -0.00043 -0.00166 -0.00718 -0.02192 107 15 C 1S 0.00000 0.00000 0.00013 0.00000 0.00001 108 2S 0.00009 -0.00010 -0.00206 0.00000 -0.00024 109 2PX 0.00007 -0.00017 -0.00194 -0.00002 -0.00073 110 2PY 0.00002 -0.00024 -0.00445 0.00000 0.00002 111 2PZ 0.00026 -0.00006 -0.00099 0.00000 0.00021 112 3S 0.00049 -0.00254 -0.01011 -0.00064 -0.00277 113 3PX 0.00070 -0.00203 -0.00484 -0.00015 -0.00043 114 3PY 0.00019 -0.00035 -0.00345 -0.00007 -0.00013 115 3PZ 0.00041 -0.00064 -0.00233 0.00001 0.00032 116 4XX 0.00001 0.00000 -0.00023 0.00000 -0.00009 117 4YY 0.00000 0.00005 0.00075 0.00000 0.00000 118 4ZZ -0.00003 -0.00001 -0.00020 0.00000 0.00005 119 4XY 0.00000 0.00003 0.00007 0.00000 -0.00001 120 4XZ 0.00000 0.00000 -0.00003 0.00000 0.00002 121 4YZ 0.00000 0.00002 0.00010 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 123 2S 0.00000 0.00000 0.00014 0.00000 0.00000 124 2PX 0.00001 0.00000 -0.00024 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00018 0.00000 0.00000 126 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 127 3S 0.00014 -0.00004 0.00121 0.00000 0.00000 128 3PX 0.00018 -0.00017 -0.00152 0.00000 0.00008 129 3PY -0.00001 -0.00003 0.00108 0.00000 0.00000 130 3PZ -0.00010 0.00000 0.00002 0.00000 -0.00003 131 4XX 0.00000 0.00000 -0.00005 0.00000 0.00000 132 4YY 0.00000 0.00000 -0.00002 0.00000 0.00000 133 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 139 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00002 0.00000 -0.00016 0.00000 0.00000 143 3PX -0.00002 0.00000 -0.00015 0.00000 0.00000 144 3PY -0.00002 0.00000 -0.00001 0.00000 0.00000 145 3PZ -0.00007 0.00000 -0.00001 0.00000 -0.00001 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S -0.00001 0.00000 0.00007 0.00000 0.00005 154 2PX 0.00000 0.00000 0.00002 0.00000 0.00010 155 2PY 0.00000 0.00000 0.00033 0.00000 -0.00006 156 2PZ -0.00001 0.00000 0.00002 0.00000 -0.00003 157 3S 0.00002 0.00008 0.00142 0.00008 0.00118 158 3PX -0.00006 0.00000 0.00005 0.00005 0.00079 159 3PY 0.00006 0.00020 0.00284 -0.00002 -0.00046 160 3PZ 0.00008 -0.00001 -0.00001 -0.00003 -0.00026 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 162 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 -0.00001 -0.00057 0.00000 0.00046 168 2S -0.00016 -0.00051 -0.00278 0.00037 0.00429 169 20 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 170 2S 0.00037 0.00000 0.00010 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 174 2S 0.00002 0.00000 -0.00014 -0.00001 -0.00033 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S -0.00001 0.00000 0.00001 0.00000 0.00000 181 3PX -0.00001 0.00000 -0.00003 0.00000 0.00000 182 3PY -0.00001 0.00000 -0.00003 0.00000 0.00000 183 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 12 H 1S 0.21402 102 2S 0.11171 0.15287 103 13 H 1S -0.00048 -0.00718 0.21454 104 2S -0.00776 -0.02192 0.11470 0.16411 105 14 H 1S -0.00004 -0.00176 0.00000 0.00036 0.21402 106 2S -0.00176 -0.00735 0.00038 0.00375 0.11171 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00005 0.00000 109 2PX 0.00000 0.00001 0.00000 0.00010 0.00000 110 2PY 0.00000 0.00000 0.00000 -0.00006 0.00000 111 2PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 112 3S 0.00000 -0.00006 0.00008 0.00118 0.00009 113 3PX 0.00000 0.00014 0.00005 0.00079 0.00006 114 3PY 0.00001 0.00009 -0.00002 -0.00046 0.00002 115 3PZ 0.00000 0.00001 -0.00003 -0.00026 0.00003 116 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 153 2S 0.00000 0.00012 0.00000 -0.00024 0.00000 154 2PX 0.00000 0.00033 -0.00002 -0.00073 0.00000 155 2PY 0.00000 0.00001 0.00000 0.00002 0.00000 156 2PZ 0.00000 0.00004 0.00000 0.00021 0.00000 157 3S 0.00009 0.00155 -0.00064 -0.00277 0.00000 158 3PX 0.00006 0.00110 -0.00015 -0.00043 0.00000 159 3PY 0.00002 0.00017 -0.00007 -0.00013 0.00001 160 3PZ 0.00003 0.00034 0.00001 0.00032 0.00000 161 4XX 0.00000 -0.00002 0.00000 -0.00009 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00005 0.00000 164 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 165 4XZ 0.00000 0.00001 0.00000 0.00002 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 168 2S 0.00000 0.00002 -0.00001 -0.00033 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00046 0.00000 174 2S 0.00000 -0.00021 0.00037 0.00429 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 181 3PX 0.00000 -0.00005 0.00000 0.00008 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 2S 0.15287 107 15 C 1S 0.00000 2.05254 108 2S 0.00012 -0.01298 0.32896 109 2PX 0.00033 0.00000 0.00000 0.33464 110 2PY 0.00001 0.00000 0.00000 0.00000 0.40769 111 2PZ 0.00004 0.00000 0.00000 0.00000 0.00000 112 3S 0.00155 -0.03614 0.23798 0.00000 0.00000 113 3PX 0.00110 0.00000 0.00000 0.06090 0.00000 114 3PY 0.00017 0.00000 0.00000 0.00000 0.09257 115 3PZ 0.00034 0.00000 0.00000 0.00000 0.00000 116 4XX -0.00002 -0.00107 -0.00531 0.00000 0.00000 117 4YY 0.00000 -0.00116 -0.00400 0.00000 0.00000 118 4ZZ 0.00000 -0.00129 -0.00120 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 -0.00003 -0.00046 -0.00002 123 2S 0.00000 -0.00001 0.00048 0.00909 0.00064 124 2PX 0.00000 -0.00020 0.01153 0.03810 0.00468 125 2PY 0.00000 -0.00002 0.00125 0.00487 -0.00020 126 2PZ 0.00000 -0.00003 0.00169 0.00727 0.00052 127 3S -0.00001 0.00085 -0.00717 0.01182 -0.00209 128 3PX -0.00005 -0.00232 0.02416 0.03819 0.00682 129 3PY 0.00000 -0.00044 0.00404 0.00896 -0.00286 130 3PZ 0.00000 -0.00027 0.00312 0.00713 0.00078 131 4XX 0.00000 -0.00015 0.00230 0.00083 0.00086 132 4YY 0.00000 0.00000 -0.00002 0.00048 0.00000 133 4ZZ 0.00000 0.00000 -0.00021 -0.00041 0.00013 134 4XY 0.00000 -0.00005 0.00067 0.00150 0.00039 135 4XZ 0.00000 -0.00005 0.00058 0.00057 0.00010 136 4YZ 0.00000 -0.00001 0.00008 0.00026 0.00010 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 -0.00008 -0.00019 -0.00014 139 2PX 0.00000 0.00000 -0.00030 -0.00056 -0.00016 140 2PY 0.00000 0.00000 -0.00001 -0.00034 0.00001 141 2PZ 0.00000 0.00000 -0.00011 -0.00023 -0.00010 142 3S 0.00000 0.00006 -0.00051 -0.00207 -0.00131 143 3PX 0.00000 0.00021 -0.00252 -0.00129 -0.00101 144 3PY 0.00000 0.00001 -0.00016 -0.00216 0.00002 145 3PZ 0.00000 0.00007 -0.00106 -0.00159 -0.00063 146 4XX 0.00000 0.00000 0.00004 0.00015 0.00000 147 4YY 0.00000 0.00000 -0.00001 -0.00005 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00002 -0.00001 149 4XY 0.00000 0.00000 0.00001 0.00004 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00004 0.00000 151 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 152 18 C 1S 0.00000 0.00000 -0.00015 0.00000 -0.00106 153 2S 0.00000 -0.00015 0.00386 0.00000 0.02328 154 2PX 0.00001 0.00000 0.00000 0.00180 0.00000 155 2PY 0.00000 -0.00106 0.02328 0.00000 0.08203 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S -0.00006 0.00073 0.00223 0.00000 0.03012 158 3PX 0.00014 0.00000 0.00000 0.00353 0.00000 159 3PY 0.00009 -0.00045 0.01283 0.00000 0.03076 160 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00000 0.00000 -0.00029 0.00000 -0.00101 162 4YY 0.00000 -0.00012 0.00286 0.00000 0.00385 163 4ZZ 0.00000 0.00000 -0.00028 0.00000 -0.00070 164 4XY 0.00000 0.00000 0.00000 0.00074 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 -0.00176 0.02985 0.00001 0.01682 168 2S -0.00021 -0.00111 0.01286 -0.00007 0.01067 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 -0.00007 0.00002 0.00005 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00013 0.00059 0.00002 173 22 H 1S 0.00000 0.00000 -0.00011 0.00000 -0.00031 174 2S 0.00002 0.00012 -0.00186 0.00001 -0.00485 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 -0.00001 -0.00003 -0.00002 177 2PX 0.00000 0.00000 -0.00001 0.00001 -0.00011 178 2PY 0.00000 0.00000 -0.00007 -0.00007 -0.00022 179 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 180 3S 0.00000 -0.00001 -0.00014 -0.00086 0.00094 181 3PX 0.00000 0.00001 -0.00035 0.00007 -0.00181 182 3PY 0.00000 0.00008 -0.00223 -0.00116 -0.00387 183 3PZ 0.00000 0.00000 -0.00009 0.00009 -0.00058 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00003 185 4YY 0.00000 0.00000 -0.00001 -0.00001 -0.00004 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 187 4XY 0.00000 0.00000 0.00001 0.00001 0.00008 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00001 0.00002 111 112 113 114 115 111 2PZ 0.40724 112 3S 0.00000 0.34389 113 3PX 0.00000 0.00000 0.05732 114 3PY 0.00000 0.00000 0.00000 0.08090 115 3PZ 0.08656 0.00000 0.00000 0.00000 0.06381 116 4XX 0.00000 -0.00648 0.00000 0.00000 0.00000 117 4YY 0.00000 -0.00241 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00099 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S -0.00010 0.00147 0.00012 -0.00015 0.00024 123 2S 0.00195 -0.02182 -0.00298 0.00166 -0.00273 124 2PX 0.00881 0.01039 0.00402 0.00117 0.00499 125 2PY 0.00077 0.00290 0.00067 0.00534 0.00038 126 2PZ -0.00045 -0.00010 0.00990 0.00022 0.00126 127 3S 0.00359 -0.07033 -0.01013 0.00112 -0.00641 128 3PX 0.01017 0.01969 0.00184 0.00180 0.00729 129 3PY 0.00162 0.00786 0.00176 0.01242 0.00083 130 3PZ -0.00456 -0.00161 0.01667 0.00041 0.00267 131 4XX 0.00103 0.00270 -0.00013 0.00038 0.00058 132 4YY 0.00007 0.00066 0.00055 -0.00017 0.00018 133 4ZZ -0.00001 0.00005 -0.00001 0.00014 -0.00023 134 4XY 0.00038 0.00031 0.00006 0.00042 0.00008 135 4XZ 0.00025 0.00016 0.00005 0.00001 0.00032 136 4YZ -0.00001 0.00002 0.00013 0.00005 0.00002 137 17 C 1S 0.00000 0.00004 0.00010 0.00007 0.00002 138 2S -0.00006 -0.00038 -0.00109 -0.00117 0.00012 139 2PX -0.00022 -0.00293 -0.00202 -0.00028 -0.00092 140 2PY -0.00015 0.00063 -0.00254 -0.00060 -0.00050 141 2PZ -0.00002 -0.00112 -0.00186 -0.00016 0.00003 142 3S -0.00063 0.00119 -0.00182 -0.00313 0.00004 143 3PX -0.00145 -0.00607 -0.00197 -0.00071 -0.00125 144 3PY -0.00106 0.00071 -0.00348 0.00003 -0.00086 145 3PZ -0.00003 -0.00334 -0.00027 -0.00056 0.00010 146 4XX 0.00006 0.00032 0.00026 -0.00001 0.00040 147 4YY -0.00001 -0.00017 -0.00070 0.00007 -0.00016 148 4ZZ 0.00000 -0.00005 0.00060 -0.00006 -0.00005 149 4XY 0.00001 0.00004 -0.00011 -0.00004 0.00001 150 4XZ 0.00001 -0.00006 0.00003 0.00001 0.00000 151 4YZ 0.00000 0.00000 -0.00001 -0.00003 -0.00001 152 18 C 1S 0.00000 0.00073 0.00000 -0.00045 0.00000 153 2S 0.00000 0.00223 0.00000 0.01283 0.00000 154 2PX 0.00000 0.00000 0.00353 0.00000 0.00000 155 2PY 0.00000 0.03012 0.00000 0.03076 0.00000 156 2PZ 0.00081 0.00000 0.00000 0.00000 0.00418 157 3S 0.00000 -0.02470 0.00000 0.00644 0.00000 158 3PX 0.00000 0.00000 0.00363 0.00000 0.00000 159 3PY 0.00000 0.00644 0.00000 0.00877 0.00000 160 3PZ 0.00418 0.00000 0.00000 0.00000 0.00752 161 4XX 0.00000 -0.00123 0.00000 -0.00235 0.00000 162 4YY 0.00000 0.00445 0.00000 0.00301 0.00000 163 4ZZ 0.00000 -0.00146 0.00000 -0.00133 0.00000 164 4XY 0.00000 0.00000 0.00036 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00105 0.00000 0.00000 0.00000 0.00049 167 19 H 1S 0.08112 0.04065 0.00024 0.00762 0.04192 168 2S 0.05258 0.02061 0.00017 0.00767 0.03878 169 20 H 1S 0.00000 0.00004 0.00045 -0.00006 -0.00017 170 2S 0.00008 -0.00101 0.00309 0.00003 -0.00153 171 21 H 1S 0.00000 0.00013 0.00014 -0.00002 0.00007 172 2S 0.00004 0.00117 0.00067 0.00010 0.00046 173 22 H 1S -0.00008 -0.00308 0.00000 -0.00267 -0.00010 174 2S -0.00132 -0.00982 0.00001 -0.00746 -0.00109 175 23 O 1S 0.00000 -0.00009 0.00003 -0.00010 0.00000 176 2S 0.00000 0.00143 -0.00043 0.00105 0.00010 177 2PX 0.00000 -0.00016 0.00016 -0.00145 0.00021 178 2PY -0.00001 -0.00336 0.00071 -0.00444 0.00015 179 2PZ 0.00000 -0.00018 0.00011 -0.00035 0.00003 180 3S -0.00033 0.00926 -0.00348 0.00901 -0.00052 181 3PX -0.00003 -0.00070 0.00030 -0.00444 0.00052 182 3PY -0.00019 -0.01529 0.00187 -0.01299 0.00046 183 3PZ -0.00012 -0.00085 0.00045 -0.00136 -0.00002 184 4XX 0.00000 0.00000 0.00002 -0.00026 0.00005 185 4YY 0.00000 -0.00043 0.00006 -0.00053 0.00004 186 4ZZ 0.00000 -0.00007 0.00002 -0.00011 -0.00001 187 4XY 0.00000 -0.00001 0.00003 0.00004 0.00002 188 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 189 4YZ 0.00000 0.00001 0.00002 0.00003 0.00001 116 117 118 119 120 116 4XX 0.00333 117 4YY -0.00030 0.00176 118 4ZZ -0.00043 -0.00011 0.00206 119 4XY 0.00000 0.00000 0.00000 0.00125 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00178 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S -0.00009 0.00000 0.00001 -0.00003 -0.00004 123 2S 0.00228 -0.00008 -0.00019 0.00068 0.00077 124 2PX 0.00127 -0.00043 0.00001 0.00094 0.00293 125 2PY 0.00102 0.00013 -0.00001 0.00055 0.00023 126 2PZ 0.00278 -0.00010 0.00012 0.00022 0.00011 127 3S 0.00435 0.00029 -0.00130 0.00099 0.00076 128 3PX 0.00087 -0.00172 0.00078 0.00039 0.00158 129 3PY 0.00171 -0.00034 -0.00011 0.00124 0.00019 130 3PZ 0.00421 -0.00046 -0.00081 0.00009 0.00129 131 4XX 0.00001 -0.00006 0.00002 0.00004 0.00008 132 4YY 0.00010 -0.00003 0.00000 0.00003 0.00001 133 4ZZ -0.00011 0.00000 0.00002 -0.00001 0.00000 134 4XY 0.00005 0.00001 -0.00002 -0.00002 0.00011 135 4XZ 0.00007 -0.00001 0.00000 0.00002 0.00000 136 4YZ 0.00007 0.00000 0.00000 -0.00001 0.00001 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00001 0.00001 0.00002 0.00000 139 2PX 0.00005 -0.00002 0.00002 0.00005 0.00003 140 2PY -0.00002 0.00000 0.00002 0.00001 0.00000 141 2PZ 0.00001 -0.00001 0.00001 0.00004 0.00001 142 3S -0.00017 -0.00011 0.00017 0.00009 -0.00006 143 3PX -0.00005 -0.00021 0.00037 0.00010 0.00008 144 3PY -0.00034 0.00002 0.00018 -0.00004 -0.00002 145 3PZ 0.00019 -0.00011 0.00000 0.00007 -0.00002 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 150 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 -0.00012 0.00000 0.00000 0.00000 153 2S -0.00029 0.00286 -0.00028 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00074 0.00000 155 2PY -0.00101 0.00385 -0.00070 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S -0.00123 0.00445 -0.00146 0.00000 0.00000 158 3PX 0.00000 0.00000 0.00000 0.00036 0.00000 159 3PY -0.00235 0.00301 -0.00133 0.00000 0.00000 160 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00001 -0.00003 0.00000 0.00000 0.00000 162 4YY -0.00003 0.00003 -0.00003 0.00000 0.00000 163 4ZZ 0.00000 -0.00003 0.00002 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 -0.00004 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S -0.00143 -0.00085 0.00570 0.00001 0.00001 168 2S -0.00403 -0.00131 0.00629 0.00000 0.00001 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00009 0.00000 -0.00011 -0.00001 -0.00008 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S -0.00004 0.00000 0.00001 -0.00001 0.00002 173 22 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 174 2S 0.00022 -0.00027 0.00010 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S -0.00007 0.00009 0.00004 -0.00004 0.00000 181 3PX 0.00000 0.00003 0.00003 0.00013 -0.00001 182 3PY -0.00011 0.00013 0.00004 0.00012 -0.00001 183 3PZ 0.00002 0.00001 -0.00001 0.00001 0.00002 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 4YZ 0.00107 122 16 O 1S -0.00001 2.07635 123 2S 0.00011 -0.04156 0.49910 124 2PX 0.00024 0.00000 0.00000 0.59671 125 2PY 0.00010 0.00000 0.00000 0.00000 0.66098 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00020 -0.04236 0.46222 0.00000 0.00000 128 3PX 0.00014 0.00000 0.00000 0.18289 0.00000 129 3PY 0.00022 0.00000 0.00000 0.00000 0.21648 130 3PZ 0.00005 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00002 -0.00054 -0.00066 0.00000 0.00000 132 4YY 0.00000 -0.00041 -0.00472 0.00000 0.00000 133 4ZZ 0.00000 -0.00041 -0.00507 0.00000 0.00000 134 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 -0.00001 -0.00004 -0.00018 138 2S 0.00001 -0.00001 0.00006 0.00211 0.01147 139 2PX 0.00002 -0.00012 0.00241 -0.00004 0.01062 140 2PY 0.00000 -0.00037 0.00748 0.00884 0.02155 141 2PZ 0.00000 -0.00010 0.00216 0.00204 0.01063 142 3S 0.00003 0.00103 -0.01568 0.00164 0.00980 143 3PX 0.00003 0.00012 -0.00143 -0.00044 0.00440 144 3PY -0.00002 -0.00012 0.00027 0.00386 0.00058 145 3PZ 0.00000 0.00006 -0.00072 0.00216 0.00438 146 4XX 0.00000 0.00001 -0.00028 0.00002 0.00006 147 4YY 0.00000 -0.00007 0.00179 0.00123 -0.00046 148 4ZZ 0.00000 0.00001 -0.00016 0.00021 0.00009 149 4XY 0.00000 -0.00004 0.00083 -0.00008 0.00199 150 4XZ 0.00000 -0.00001 0.00022 0.00000 0.00091 151 4YZ 0.00000 -0.00005 0.00114 0.00128 0.00239 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 -0.00001 -0.00001 -0.00007 154 2PX 0.00000 0.00000 -0.00003 0.00001 -0.00007 155 2PY 0.00000 0.00000 -0.00002 -0.00011 -0.00022 156 2PZ 0.00105 0.00000 0.00000 0.00000 -0.00001 157 3S 0.00000 -0.00009 0.00143 -0.00016 -0.00336 158 3PX 0.00000 0.00003 -0.00043 0.00016 0.00071 159 3PY 0.00000 -0.00010 0.00105 -0.00145 -0.00444 160 3PZ 0.00049 0.00000 0.00010 0.00021 0.00015 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00001 0.00001 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ -0.00013 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00242 0.00000 -0.00008 0.00000 0.00000 168 2S 0.00050 0.00014 -0.00214 -0.00012 -0.00001 169 20 H 1S 0.00000 0.00000 -0.00003 0.00001 -0.00003 170 2S 0.00000 0.00001 -0.00017 0.00057 -0.00097 171 21 H 1S 0.00000 0.00000 -0.00007 -0.00020 -0.00004 172 2S 0.00000 0.00008 -0.00140 -0.00431 -0.00130 173 22 H 1S 0.00004 0.00000 0.00000 0.00000 0.00000 174 2S 0.00024 0.00000 0.00003 0.00006 0.00014 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 -0.00001 0.00000 -0.00009 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 -0.00001 0.00036 0.00000 -0.00117 181 3PX 0.00003 0.00000 0.00000 -0.00021 0.00000 182 3PY 0.00002 0.00003 -0.00075 0.00000 -0.00622 183 3PZ -0.00002 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00002 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 2PZ 0.76188 127 3S 0.00000 0.79034 128 3PX 0.00000 0.00000 0.23290 129 3PY 0.00000 0.00000 0.00000 0.28497 130 3PZ 0.26000 0.00000 0.00000 0.00000 0.35936 131 4XX 0.00000 -0.00212 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.01312 0.00000 0.00000 0.00000 133 4ZZ 0.00000 -0.00744 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S -0.00004 0.00092 -0.00025 -0.00277 -0.00038 138 2S 0.00253 -0.01457 0.00250 0.02830 0.00394 139 2PX 0.00211 0.00314 -0.00302 0.01483 0.00162 140 2PY 0.01087 0.00691 0.00806 0.01910 0.01361 141 2PZ 0.00005 0.00229 0.00129 0.01514 -0.00451 142 3S 0.00168 -0.06104 0.00156 0.02257 0.00140 143 3PX 0.00208 -0.00423 -0.00047 0.00686 0.00316 144 3PY 0.00694 -0.00377 0.00385 -0.00002 0.01125 145 3PZ 0.00258 -0.00383 0.00325 0.00697 0.00789 146 4XX 0.00029 -0.00171 -0.00090 0.00038 0.00124 147 4YY 0.00173 0.00585 0.00156 -0.00089 0.00282 148 4ZZ 0.00000 -0.00115 0.00093 0.00036 -0.00148 149 4XY 0.00137 0.00059 0.00049 0.00086 0.00097 150 4XZ -0.00002 0.00013 -0.00001 0.00063 0.00007 151 4YZ -0.00017 0.00101 0.00088 0.00108 0.00065 152 18 C 1S 0.00000 -0.00001 0.00001 0.00008 0.00000 153 2S 0.00000 -0.00014 -0.00035 -0.00223 -0.00009 154 2PX 0.00000 -0.00086 0.00007 -0.00116 0.00009 155 2PY -0.00003 0.00094 -0.00181 -0.00387 -0.00058 156 2PZ 0.00000 -0.00033 -0.00003 -0.00019 -0.00012 157 3S -0.00018 0.00926 -0.00070 -0.01529 -0.00085 158 3PX 0.00011 -0.00348 0.00030 0.00187 0.00045 159 3PY -0.00035 0.00901 -0.00444 -0.01298 -0.00136 160 3PZ 0.00003 -0.00052 0.00052 0.00046 -0.00002 161 4XX 0.00000 -0.00007 0.00000 -0.00011 0.00002 162 4YY 0.00000 0.00009 0.00003 0.00013 0.00001 163 4ZZ 0.00000 0.00004 0.00003 0.00004 -0.00001 164 4XY 0.00000 -0.00004 0.00013 0.00012 0.00001 165 4XZ 0.00000 0.00000 -0.00001 -0.00001 0.00002 166 4YZ 0.00000 0.00000 0.00003 0.00002 -0.00002 167 19 H 1S -0.00026 -0.00291 0.00083 -0.00001 -0.00512 168 2S -0.00542 -0.01154 0.00300 0.00005 -0.02045 169 20 H 1S -0.00026 -0.00146 0.00040 -0.00047 -0.00638 170 2S -0.00758 -0.00167 0.00272 -0.00328 -0.03048 171 21 H 1S 0.00002 -0.00210 -0.00408 -0.00052 0.00059 172 2S 0.00066 -0.00485 -0.01571 -0.00381 0.00310 173 22 H 1S 0.00000 0.00002 0.00002 0.00003 0.00000 174 2S 0.00000 0.00038 0.00038 0.00123 -0.00006 175 23 O 1S 0.00000 -0.00001 0.00000 0.00003 0.00000 176 2S 0.00000 0.00036 0.00000 -0.00075 0.00000 177 2PX 0.00000 0.00000 -0.00021 0.00000 0.00000 178 2PY 0.00000 -0.00117 0.00000 -0.00622 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00006 180 3S 0.00000 0.00648 0.00000 -0.00587 0.00000 181 3PX 0.00000 0.00000 -0.00185 0.00000 0.00000 182 3PY 0.00000 -0.00587 0.00000 -0.02567 0.00000 183 3PZ 0.00006 0.00000 0.00000 0.00000 0.00092 184 4XX 0.00000 -0.00003 0.00000 -0.00010 0.00000 185 4YY 0.00000 -0.00031 0.00000 0.00007 0.00000 186 4ZZ 0.00000 0.00002 0.00000 -0.00002 0.00000 187 4XY 0.00000 0.00000 -0.00003 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 131 132 133 134 135 131 4XX 0.00111 132 4YY -0.00007 0.00270 133 4ZZ -0.00001 -0.00001 0.00067 134 4XY 0.00000 0.00000 0.00000 0.00141 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00051 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 -0.00014 0.00000 -0.00005 -0.00001 138 2S -0.00008 0.00249 0.00006 0.00061 0.00013 139 2PX -0.00009 0.00164 0.00009 0.00004 0.00001 140 2PY -0.00039 0.00153 0.00009 0.00017 0.00012 141 2PZ 0.00001 0.00169 -0.00008 0.00031 0.00001 142 3S 0.00003 0.00283 0.00062 0.00023 0.00003 143 3PX -0.00038 0.00081 0.00017 0.00014 0.00007 144 3PY -0.00034 0.00012 0.00048 0.00003 -0.00001 145 3PZ -0.00019 0.00088 -0.00017 0.00009 0.00002 146 4XX 0.00004 0.00000 -0.00003 0.00000 0.00000 147 4YY -0.00011 -0.00006 -0.00005 0.00008 -0.00004 148 4ZZ -0.00003 0.00003 0.00002 0.00000 0.00000 149 4XY 0.00000 0.00010 -0.00001 0.00000 0.00000 150 4XZ 0.00000 0.00013 0.00000 0.00000 0.00000 151 4YZ -0.00004 0.00016 0.00000 0.00005 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00001 0.00000 0.00001 0.00000 154 2PX 0.00000 -0.00001 0.00000 0.00001 0.00000 155 2PY -0.00003 -0.00004 -0.00001 0.00008 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 -0.00043 -0.00007 -0.00001 0.00000 158 3PX 0.00002 0.00006 0.00002 0.00003 0.00000 159 3PY -0.00026 -0.00053 -0.00011 0.00004 -0.00001 160 3PZ 0.00005 0.00004 -0.00001 0.00002 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00002 0.00000 0.00009 0.00000 0.00010 168 2S -0.00001 0.00000 0.00066 0.00001 0.00013 169 20 H 1S -0.00001 0.00000 0.00007 0.00000 0.00001 170 2S -0.00028 -0.00016 0.00052 0.00001 0.00005 171 21 H 1S 0.00011 0.00000 -0.00001 0.00004 0.00001 172 2S 0.00088 -0.00031 -0.00018 -0.00001 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00001 0.00002 -0.00001 0.00000 -0.00001 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S -0.00003 -0.00031 0.00002 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 -0.00003 0.00000 182 3PY -0.00010 0.00007 -0.00002 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00003 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 140 136 4YZ 0.00124 137 17 C 1S -0.00008 2.05014 138 2S 0.00094 -0.01444 0.34505 139 2PX 0.00058 0.00000 0.00000 0.41884 140 2PY 0.00094 0.00000 0.00000 0.00000 0.29094 141 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 142 3S 0.00032 -0.02828 0.21447 0.00000 0.00000 143 3PX 0.00013 0.00000 0.00000 0.08712 0.00000 144 3PY 0.00006 0.00000 0.00000 0.00000 0.04465 145 3PZ 0.00021 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 -0.00141 0.00045 0.00000 0.00000 147 4YY 0.00010 -0.00102 -0.00781 0.00000 0.00000 148 4ZZ 0.00000 -0.00140 -0.00015 0.00000 0.00000 149 4XY 0.00012 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 -0.00008 -0.00030 -0.00001 154 2PX 0.00001 0.00000 -0.00019 -0.00056 -0.00034 155 2PY 0.00002 0.00000 -0.00014 -0.00016 0.00001 156 2PZ 0.00000 0.00000 -0.00006 -0.00022 -0.00015 157 3S 0.00001 0.00004 -0.00039 -0.00293 0.00063 158 3PX 0.00002 0.00010 -0.00109 -0.00202 -0.00254 159 3PY 0.00003 0.00007 -0.00117 -0.00028 -0.00060 160 3PZ 0.00001 0.00002 0.00012 -0.00092 -0.00050 161 4XX 0.00000 0.00000 0.00000 0.00005 -0.00002 162 4YY 0.00000 0.00000 -0.00001 -0.00002 0.00000 163 4ZZ 0.00000 0.00000 0.00001 0.00002 0.00002 164 4XY 0.00000 0.00000 0.00002 0.00005 0.00001 165 4XZ 0.00000 0.00000 0.00000 0.00003 0.00000 166 4YZ 0.00000 0.00000 0.00001 0.00002 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00002 -0.00001 0.00019 0.00023 0.00020 169 20 H 1S 0.00002 -0.00191 0.03349 0.00471 0.00000 170 2S -0.00018 -0.00091 0.01400 0.00343 0.00000 171 21 H 1S 0.00000 -0.00189 0.03397 0.09385 0.00000 172 2S 0.00001 -0.00127 0.01881 0.05581 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S -0.00001 -0.00001 0.00019 0.00023 0.00020 175 23 O 1S 0.00000 0.00000 -0.00001 -0.00012 -0.00037 176 2S 0.00000 -0.00001 0.00006 0.00241 0.00748 177 2PX 0.00000 -0.00004 0.00211 -0.00004 0.00884 178 2PY 0.00000 -0.00018 0.01147 0.01062 0.02155 179 2PZ 0.00000 -0.00004 0.00253 0.00211 0.01087 180 3S 0.00000 0.00092 -0.01457 0.00314 0.00691 181 3PX 0.00000 -0.00025 0.00250 -0.00302 0.00806 182 3PY 0.00000 -0.00277 0.02830 0.01483 0.01910 183 3PZ 0.00004 -0.00038 0.00394 0.00162 0.01361 184 4XX 0.00000 0.00000 -0.00008 -0.00009 -0.00039 185 4YY 0.00000 -0.00014 0.00249 0.00164 0.00153 186 4ZZ 0.00000 0.00000 0.00006 0.00009 0.00009 187 4XY 0.00000 -0.00005 0.00061 0.00004 0.00017 188 4XZ 0.00000 -0.00001 0.00013 0.00001 0.00012 189 4YZ 0.00000 -0.00008 0.00094 0.00058 0.00094 141 142 143 144 145 141 2PZ 0.42110 142 3S 0.00000 0.23726 143 3PX 0.00000 0.00000 0.06326 144 3PY 0.00000 0.00000 0.00000 0.03412 145 3PZ 0.07803 0.00000 0.00000 0.00000 0.06032 146 4XX 0.00000 0.00092 0.00000 0.00000 0.00000 147 4YY 0.00000 -0.00795 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00225 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00006 0.00021 0.00001 0.00007 153 2S -0.00011 -0.00051 -0.00252 -0.00016 -0.00106 154 2PX -0.00023 -0.00207 -0.00129 -0.00216 -0.00159 155 2PY -0.00010 -0.00131 -0.00101 0.00002 -0.00063 156 2PZ -0.00002 -0.00063 -0.00145 -0.00106 -0.00003 157 3S -0.00112 0.00119 -0.00607 0.00071 -0.00334 158 3PX -0.00186 -0.00182 -0.00197 -0.00348 -0.00027 159 3PY -0.00016 -0.00313 -0.00071 0.00003 -0.00056 160 3PZ 0.00003 0.00004 -0.00125 -0.00086 0.00010 161 4XX 0.00001 -0.00017 -0.00005 -0.00034 0.00019 162 4YY -0.00001 -0.00011 -0.00021 0.00002 -0.00011 163 4ZZ 0.00001 0.00017 0.00037 0.00018 0.00000 164 4XY 0.00004 0.00009 0.00010 -0.00004 0.00007 165 4XZ 0.00001 -0.00006 0.00008 -0.00002 -0.00002 166 4YZ 0.00000 0.00003 0.00003 -0.00002 0.00000 167 19 H 1S 0.00000 0.00014 0.00019 0.00022 0.00004 168 2S 0.00031 0.00119 0.00170 0.00144 0.00050 169 20 H 1S 0.09524 0.04468 0.00108 0.00000 0.04055 170 2S 0.05840 0.02604 0.00105 0.00000 0.02550 171 21 H 1S 0.00742 0.03761 0.04704 0.00000 0.00076 172 2S 0.00557 0.01864 0.03908 0.00000 0.00059 173 22 H 1S 0.00000 0.00014 0.00019 0.00022 0.00004 174 2S 0.00031 0.00119 0.00170 0.00144 0.00050 175 23 O 1S -0.00010 0.00103 0.00012 -0.00012 0.00006 176 2S 0.00216 -0.01568 -0.00143 0.00027 -0.00072 177 2PX 0.00204 0.00164 -0.00044 0.00386 0.00216 178 2PY 0.01063 0.00980 0.00440 0.00058 0.00438 179 2PZ 0.00005 0.00168 0.00208 0.00694 0.00258 180 3S 0.00229 -0.06104 -0.00423 -0.00377 -0.00383 181 3PX 0.00129 0.00156 -0.00047 0.00385 0.00325 182 3PY 0.01514 0.02257 0.00686 -0.00002 0.00697 183 3PZ -0.00451 0.00140 0.00316 0.01125 0.00789 184 4XX 0.00001 0.00003 -0.00038 -0.00034 -0.00019 185 4YY 0.00169 0.00283 0.00081 0.00012 0.00088 186 4ZZ -0.00008 0.00062 0.00017 0.00048 -0.00017 187 4XY 0.00031 0.00023 0.00014 0.00003 0.00009 188 4XZ 0.00001 0.00003 0.00007 -0.00001 0.00002 189 4YZ 0.00001 0.00032 0.00013 0.00006 0.00021 146 147 148 149 150 146 4XX 0.00298 147 4YY -0.00034 0.00348 148 4ZZ -0.00051 -0.00050 0.00342 149 4XY 0.00000 0.00000 0.00000 0.00233 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00111 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00004 -0.00001 0.00000 0.00001 0.00000 154 2PX 0.00015 -0.00005 0.00002 0.00004 0.00004 155 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 156 2PZ 0.00006 -0.00001 0.00000 0.00001 0.00001 157 3S 0.00032 -0.00017 -0.00005 0.00004 -0.00006 158 3PX 0.00025 -0.00070 0.00060 -0.00011 0.00003 159 3PY -0.00001 0.00007 -0.00006 -0.00004 0.00001 160 3PZ 0.00040 -0.00016 -0.00005 0.00001 0.00000 161 4XX 0.00000 0.00000 0.00001 0.00000 0.00001 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00001 0.00000 0.00000 0.00001 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00002 -0.00005 0.00001 0.00000 169 20 H 1S -0.00138 -0.00153 0.00880 0.00000 0.00056 170 2S -0.00492 -0.00368 0.00995 0.00000 0.00007 171 21 H 1S 0.00813 -0.00131 -0.00153 0.00000 0.00115 172 2S 0.00807 -0.00217 -0.00499 0.00000 0.00022 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00002 -0.00005 0.00001 0.00000 175 23 O 1S 0.00001 -0.00007 0.00001 -0.00004 -0.00001 176 2S -0.00028 0.00179 -0.00016 0.00083 0.00022 177 2PX 0.00002 0.00123 0.00021 -0.00008 0.00000 178 2PY 0.00006 -0.00046 0.00009 0.00199 0.00091 179 2PZ 0.00029 0.00173 0.00000 0.00137 -0.00002 180 3S -0.00171 0.00585 -0.00115 0.00059 0.00013 181 3PX -0.00090 0.00156 0.00093 0.00049 -0.00001 182 3PY 0.00038 -0.00089 0.00036 0.00086 0.00063 183 3PZ 0.00124 0.00282 -0.00148 0.00097 0.00007 184 4XX 0.00004 -0.00011 -0.00003 0.00000 0.00000 185 4YY 0.00000 -0.00006 0.00003 0.00010 0.00013 186 4ZZ -0.00003 -0.00005 0.00002 -0.00001 0.00000 187 4XY 0.00000 0.00008 0.00000 0.00000 0.00000 188 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00010 0.00000 0.00012 0.00000 151 152 153 154 155 151 4YZ 0.00276 152 18 C 1S 0.00000 2.05254 153 2S 0.00000 -0.01298 0.32896 154 2PX -0.00001 0.00000 0.00000 0.33465 155 2PY 0.00000 0.00000 0.00000 0.00000 0.40769 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 -0.03614 0.23798 0.00000 0.00000 158 3PX -0.00001 0.00000 0.00000 0.06090 0.00000 159 3PY -0.00003 0.00000 0.00000 0.00000 0.09257 160 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00001 -0.00107 -0.00531 0.00000 0.00000 162 4YY 0.00000 -0.00116 -0.00400 0.00000 0.00000 163 4ZZ 0.00000 -0.00129 -0.00120 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 -0.00011 0.00000 -0.00031 168 2S -0.00001 0.00012 -0.00186 0.00001 -0.00485 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 -0.00007 0.00002 0.00005 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00013 0.00059 0.00002 173 22 H 1S 0.00000 -0.00176 0.02985 0.00001 0.01682 174 2S -0.00001 -0.00111 0.01286 -0.00007 0.01067 175 23 O 1S -0.00005 0.00000 -0.00003 -0.00046 -0.00002 176 2S 0.00114 -0.00001 0.00048 0.00909 0.00064 177 2PX 0.00128 -0.00020 0.01153 0.03810 0.00468 178 2PY 0.00239 -0.00002 0.00125 0.00487 -0.00020 179 2PZ -0.00017 -0.00003 0.00170 0.00727 0.00052 180 3S 0.00101 0.00085 -0.00717 0.01182 -0.00209 181 3PX 0.00088 -0.00232 0.02416 0.03819 0.00682 182 3PY 0.00108 -0.00044 0.00404 0.00896 -0.00286 183 3PZ 0.00065 -0.00027 0.00312 0.00714 0.00078 184 4XX -0.00004 -0.00015 0.00230 0.00083 0.00086 185 4YY 0.00016 0.00000 -0.00002 0.00048 0.00000 186 4ZZ 0.00000 0.00000 -0.00021 -0.00041 0.00013 187 4XY 0.00005 -0.00005 0.00067 0.00150 0.00039 188 4XZ 0.00000 -0.00005 0.00058 0.00057 0.00010 189 4YZ 0.00000 -0.00001 0.00008 0.00026 0.00010 156 157 158 159 160 156 2PZ 0.40724 157 3S 0.00000 0.34389 158 3PX 0.00000 0.00000 0.05732 159 3PY 0.00000 0.00000 0.00000 0.08090 160 3PZ 0.08656 0.00000 0.00000 0.00000 0.06381 161 4XX 0.00000 -0.00648 0.00000 0.00000 0.00000 162 4YY 0.00000 -0.00241 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00099 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S -0.00008 -0.00308 0.00000 -0.00267 -0.00010 168 2S -0.00132 -0.00982 0.00001 -0.00746 -0.00109 169 20 H 1S 0.00000 0.00004 0.00045 -0.00006 -0.00017 170 2S 0.00008 -0.00101 0.00309 0.00003 -0.00153 171 21 H 1S 0.00000 0.00013 0.00014 -0.00002 0.00007 172 2S 0.00004 0.00117 0.00067 0.00010 0.00046 173 22 H 1S 0.08112 0.04065 0.00024 0.00762 0.04192 174 2S 0.05258 0.02061 0.00016 0.00767 0.03878 175 23 O 1S -0.00010 0.00147 0.00012 -0.00015 0.00024 176 2S 0.00195 -0.02182 -0.00298 0.00166 -0.00273 177 2PX 0.00881 0.01039 0.00402 0.00117 0.00499 178 2PY 0.00077 0.00290 0.00067 0.00534 0.00038 179 2PZ -0.00045 -0.00010 0.00991 0.00022 0.00126 180 3S 0.00359 -0.07032 -0.01013 0.00112 -0.00641 181 3PX 0.01018 0.01969 0.00184 0.00180 0.00729 182 3PY 0.00162 0.00786 0.00176 0.01242 0.00083 183 3PZ -0.00456 -0.00161 0.01668 0.00041 0.00267 184 4XX 0.00103 0.00270 -0.00013 0.00038 0.00058 185 4YY 0.00007 0.00066 0.00055 -0.00017 0.00018 186 4ZZ -0.00001 0.00005 -0.00001 0.00014 -0.00023 187 4XY 0.00038 0.00031 0.00006 0.00042 0.00008 188 4XZ 0.00025 0.00016 0.00005 0.00001 0.00032 189 4YZ -0.00001 0.00002 0.00013 0.00005 0.00002 161 162 163 164 165 161 4XX 0.00333 162 4YY -0.00030 0.00176 163 4ZZ -0.00043 -0.00011 0.00206 164 4XY 0.00000 0.00000 0.00000 0.00125 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00178 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 168 2S 0.00022 -0.00027 0.00010 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00009 0.00000 -0.00011 -0.00001 -0.00008 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S -0.00004 0.00000 0.00001 -0.00001 0.00002 173 22 H 1S -0.00143 -0.00085 0.00570 0.00001 0.00001 174 2S -0.00403 -0.00131 0.00629 0.00000 0.00001 175 23 O 1S -0.00009 0.00000 0.00001 -0.00003 -0.00004 176 2S 0.00228 -0.00008 -0.00019 0.00068 0.00077 177 2PX 0.00127 -0.00043 0.00001 0.00094 0.00293 178 2PY 0.00102 0.00013 -0.00001 0.00055 0.00023 179 2PZ 0.00278 -0.00010 0.00012 0.00022 0.00011 180 3S 0.00435 0.00029 -0.00130 0.00099 0.00076 181 3PX 0.00087 -0.00172 0.00078 0.00039 0.00158 182 3PY 0.00171 -0.00034 -0.00011 0.00124 0.00019 183 3PZ 0.00421 -0.00046 -0.00081 0.00009 0.00129 184 4XX 0.00001 -0.00006 0.00002 0.00004 0.00008 185 4YY 0.00010 -0.00003 0.00000 0.00003 0.00001 186 4ZZ -0.00011 0.00000 0.00002 -0.00001 0.00000 187 4XY 0.00005 0.00001 -0.00002 -0.00002 0.00011 188 4XZ 0.00007 -0.00001 0.00000 0.00002 0.00000 189 4YZ 0.00007 0.00000 0.00000 -0.00001 0.00001 166 167 168 169 170 166 4YZ 0.00107 167 19 H 1S 0.00004 0.21994 168 2S 0.00024 0.11571 0.16457 169 20 H 1S 0.00000 0.00000 -0.00001 0.22290 170 2S 0.00000 -0.00001 -0.00045 0.11962 0.19452 171 21 H 1S 0.00000 0.00000 0.00000 -0.00057 -0.01042 172 2S 0.00000 0.00000 0.00014 -0.01003 -0.03695 173 22 H 1S 0.00242 -0.00001 -0.00077 0.00000 -0.00001 174 2S 0.00050 -0.00077 -0.00336 -0.00001 -0.00045 175 23 O 1S -0.00001 0.00000 0.00000 0.00000 0.00001 176 2S 0.00011 0.00000 0.00003 -0.00003 -0.00017 177 2PX 0.00024 0.00000 0.00006 0.00001 0.00057 178 2PY 0.00010 0.00000 0.00014 -0.00003 -0.00097 179 2PZ 0.00000 0.00000 0.00000 -0.00026 -0.00758 180 3S 0.00020 0.00002 0.00038 -0.00146 -0.00167 181 3PX 0.00014 0.00002 0.00038 0.00040 0.00272 182 3PY 0.00022 0.00003 0.00123 -0.00047 -0.00328 183 3PZ 0.00005 0.00000 -0.00006 -0.00638 -0.03047 184 4XX 0.00002 0.00000 0.00001 -0.00001 -0.00028 185 4YY 0.00000 0.00000 0.00002 0.00000 -0.00016 186 4ZZ 0.00000 0.00000 -0.00001 0.00007 0.00052 187 4XY -0.00001 0.00000 0.00000 0.00000 0.00001 188 4XZ 0.00001 0.00000 -0.00001 0.00001 0.00005 189 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00018 171 172 173 174 175 171 21 H 1S 0.22312 172 2S 0.11352 0.15822 173 22 H 1S 0.00000 0.00000 0.21994 174 2S 0.00000 0.00014 0.11571 0.16457 175 23 O 1S 0.00000 0.00008 0.00000 0.00014 2.07635 176 2S -0.00007 -0.00140 -0.00008 -0.00214 -0.04156 177 2PX -0.00020 -0.00431 0.00000 -0.00012 0.00000 178 2PY -0.00004 -0.00130 0.00000 -0.00001 0.00000 179 2PZ 0.00002 0.00066 -0.00026 -0.00542 0.00000 180 3S -0.00210 -0.00485 -0.00291 -0.01154 -0.04236 181 3PX -0.00408 -0.01571 0.00083 0.00300 0.00000 182 3PY -0.00052 -0.00381 -0.00001 0.00005 0.00000 183 3PZ 0.00059 0.00310 -0.00512 -0.02045 0.00000 184 4XX 0.00011 0.00088 0.00002 -0.00001 -0.00054 185 4YY 0.00000 -0.00031 0.00000 0.00000 -0.00041 186 4ZZ -0.00001 -0.00018 0.00009 0.00066 -0.00041 187 4XY 0.00004 -0.00001 0.00000 0.00001 0.00000 188 4XZ 0.00001 0.00000 0.00010 0.00013 0.00000 189 4YZ 0.00000 0.00001 0.00000 0.00002 0.00000 176 177 178 179 180 176 2S 0.49910 177 2PX 0.00000 0.59671 178 2PY 0.00000 0.00000 0.66098 179 2PZ 0.00000 0.00000 0.00000 0.76187 180 3S 0.46222 0.00000 0.00000 0.00000 0.79035 181 3PX 0.00000 0.18289 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21648 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.26000 0.00000 184 4XX -0.00066 0.00000 0.00000 0.00000 -0.00212 185 4YY -0.00472 0.00000 0.00000 0.00000 -0.01312 186 4ZZ -0.00507 0.00000 0.00000 0.00000 -0.00744 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.23290 182 3PY 0.00000 0.28497 183 3PZ 0.00000 0.00000 0.35935 184 4XX 0.00000 0.00000 0.00000 0.00111 185 4YY 0.00000 0.00000 0.00000 -0.00007 0.00270 186 4ZZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00067 187 4XY 0.00000 0.00141 188 4XZ 0.00000 0.00000 0.00051 189 4YZ 0.00000 0.00000 0.00000 0.00124 Gross orbital populations: 1 1 1 C 1S 1.99290 2 2S 0.68081 3 2PX 0.68400 4 2PY 0.71667 5 2PZ 0.69128 6 3S 0.59245 7 3PX 0.22896 8 3PY 0.29889 9 3PZ 0.23423 10 4XX -0.00589 11 4YY 0.01072 12 4ZZ -0.00382 13 4XY 0.00558 14 4XZ 0.01063 15 4YZ 0.00660 16 2 C 1S 1.99212 17 2S 0.70566 18 2PX 0.57329 19 2PY 0.76832 20 2PZ 0.71970 21 3S 0.52812 22 3PX 0.42031 23 3PY 0.19152 24 3PZ 0.20697 25 4XX -0.02410 26 4YY 0.00406 27 4ZZ 0.00630 28 4XY 0.00568 29 4XZ 0.00254 30 4YZ 0.01465 31 3 C 1S 1.99212 32 2S 0.70566 33 2PX 0.57329 34 2PY 0.76832 35 2PZ 0.71970 36 3S 0.52813 37 3PX 0.42031 38 3PY 0.19152 39 3PZ 0.20697 40 4XX -0.02410 41 4YY 0.00406 42 4ZZ 0.00630 43 4XY 0.00568 44 4XZ 0.00254 45 4YZ 0.01465 46 4 C 1S 1.99290 47 2S 0.68081 48 2PX 0.68400 49 2PY 0.71667 50 2PZ 0.69128 51 3S 0.59245 52 3PX 0.22896 53 3PY 0.29889 54 3PZ 0.23423 55 4XX -0.00589 56 4YY 0.01072 57 4ZZ -0.00383 58 4XY 0.00558 59 4XZ 0.01063 60 4YZ 0.00660 61 5 C 1S 1.99223 62 2S 0.67954 63 2PX 0.69435 64 2PY 0.68501 65 2PZ 0.71114 66 3S 0.59790 67 3PX 0.29533 68 3PY 0.27089 69 3PZ 0.32289 70 4XX 0.00116 71 4YY -0.00241 72 4ZZ 0.00518 73 4XY 0.00706 74 4XZ 0.00730 75 4YZ 0.00693 76 6 C 1S 1.99223 77 2S 0.67954 78 2PX 0.69435 79 2PY 0.68501 80 2PZ 0.71114 81 3S 0.59790 82 3PX 0.29533 83 3PY 0.27089 84 3PZ 0.32289 85 4XX 0.00116 86 4YY -0.00241 87 4ZZ 0.00518 88 4XY 0.00706 89 4XZ 0.00729 90 4YZ 0.00693 91 7 H 1S 0.52996 92 2S 0.33853 93 8 H 1S 0.53337 94 2S 0.33321 95 9 H 1S 0.53336 96 2S 0.33321 97 10 H 1S 0.52996 98 2S 0.33853 99 11 H 1S 0.52933 100 2S 0.33566 101 12 H 1S 0.52799 102 2S 0.32798 103 13 H 1S 0.52933 104 2S 0.33566 105 14 H 1S 0.52799 106 2S 0.32798 107 15 C 1S 1.99266 108 2S 0.69858 109 2PX 0.59775 110 2PY 0.70488 111 2PZ 0.70609 112 3S 0.49676 113 3PX 0.13690 114 3PY 0.23532 115 3PZ 0.25949 116 4XX 0.00477 117 4YY -0.00008 118 4ZZ 0.00621 119 4XY 0.01015 120 4XZ 0.01424 121 4YZ 0.00822 122 16 O 1S 1.99239 123 2S 0.89556 124 2PX 0.87843 125 2PY 0.95674 126 2PZ 1.06448 127 3S 1.03008 128 3PX 0.48957 129 3PY 0.57318 130 3PZ 0.63256 131 4XX 0.00534 132 4YY -0.00317 133 4ZZ -0.01075 134 4XY 0.00716 135 4XZ 0.00326 136 4YZ 0.00528 137 17 C 1S 1.99201 138 2S 0.71256 139 2PX 0.71712 140 2PY 0.52596 141 2PZ 0.72056 142 3S 0.46134 143 3PX 0.23962 144 3PY 0.11452 145 3PZ 0.23593 146 4XX 0.01263 147 4YY 0.00213 148 4ZZ 0.01379 149 4XY 0.01656 150 4XZ 0.00732 151 4YZ 0.01941 152 18 C 1S 1.99266 153 2S 0.69858 154 2PX 0.59775 155 2PY 0.70488 156 2PZ 0.70609 157 3S 0.49676 158 3PX 0.13691 159 3PY 0.23532 160 3PZ 0.25949 161 4XX 0.00477 162 4YY -0.00008 163 4ZZ 0.00621 164 4XY 0.01015 165 4XZ 0.01424 166 4YZ 0.00822 167 19 H 1S 0.53439 168 2S 0.32838 169 20 H 1S 0.53928 170 2S 0.32577 171 21 H 1S 0.53900 172 2S 0.31551 173 22 H 1S 0.53439 174 2S 0.32838 175 23 O 1S 1.99239 176 2S 0.89556 177 2PX 0.87843 178 2PY 0.95674 179 2PZ 1.06448 180 3S 1.03008 181 3PX 0.48957 182 3PY 0.57318 183 3PZ 0.63256 184 4XX 0.00534 185 4YY -0.00317 186 4ZZ -0.01075 187 4XY 0.00716 188 4XZ 0.00326 189 4YZ 0.00528 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.078527 0.358561 -0.042519 0.006109 -0.043320 0.324299 2 C 0.358561 4.947410 0.660138 -0.042519 -0.031481 -0.031745 3 C -0.042519 0.660138 4.947413 0.358563 -0.031746 -0.031481 4 C 0.006109 -0.042519 0.358563 5.078527 0.324298 -0.043320 5 C -0.043320 -0.031481 -0.031746 0.324298 5.119545 0.350680 6 C 0.324299 -0.031745 -0.031481 -0.043320 0.350680 5.119544 7 H 0.369027 -0.036213 0.005949 0.000120 0.005141 -0.035481 8 H -0.044150 0.369096 -0.046759 0.005174 -0.000074 0.003128 9 H 0.005174 -0.046759 0.369096 -0.044150 0.003128 -0.000074 10 H 0.000120 0.005949 -0.036213 0.369027 -0.035480 0.005141 11 H 0.001163 0.000989 0.005331 -0.035467 0.360644 -0.033266 12 H -0.025618 -0.004828 0.002185 0.001585 -0.031498 0.365787 13 H -0.035468 0.005331 0.000989 0.001162 -0.033266 0.360644 14 H 0.001584 0.002186 -0.004828 -0.025619 0.365786 -0.031498 15 C -0.047063 -0.027333 -0.026579 0.340553 -0.036217 -0.015274 16 O 0.000027 -0.001078 0.005840 -0.050775 0.002981 0.000216 17 C -0.000412 -0.000386 -0.000386 -0.000412 -0.000066 -0.000066 18 C 0.340554 -0.026580 -0.027332 -0.047063 -0.015273 -0.036217 19 H 0.002810 0.000678 0.005474 -0.057095 0.000322 0.000282 20 H 0.002860 0.001984 0.001985 0.002860 -0.000108 -0.000108 21 H -0.000392 0.000430 0.000430 -0.000392 0.000013 0.000013 22 H -0.057095 0.005474 0.000678 0.002811 0.000282 0.000322 23 O -0.050776 0.005841 -0.001078 0.000026 0.000216 0.002981 7 8 9 10 11 12 1 C 0.369027 -0.044150 0.005174 0.000120 0.001163 -0.025618 2 C -0.036213 0.369096 -0.046759 0.005949 0.000989 -0.004828 3 C 0.005949 -0.046759 0.369096 -0.036213 0.005331 0.002185 4 C 0.000120 0.005174 -0.044150 0.369027 -0.035467 0.001585 5 C 0.005141 -0.000074 0.003128 -0.035480 0.360644 -0.031498 6 C -0.035481 0.003128 -0.000074 0.005141 -0.033266 0.365787 7 H 0.605004 -0.005897 -0.000128 0.000002 -0.000145 -0.002446 8 H -0.005897 0.589154 -0.006060 -0.000128 0.000019 0.000595 9 H -0.000128 -0.006060 0.589155 -0.005897 -0.000189 -0.000019 10 H 0.000002 -0.000128 -0.005897 0.605003 -0.001911 -0.000131 11 H -0.000145 0.000019 -0.000189 -0.001911 0.608048 0.004490 12 H -0.002446 0.000595 -0.000019 -0.000131 0.004490 0.590313 13 H -0.001910 -0.000189 0.000019 -0.000145 -0.008949 -0.037340 14 H -0.000131 -0.000019 0.000595 -0.002446 -0.037340 -0.010913 15 C 0.005010 0.000099 0.002319 -0.035641 -0.004648 0.000212 16 O -0.000059 -0.000030 0.000196 0.000559 0.000057 0.000001 17 C -0.000357 -0.000153 -0.000153 -0.000357 -0.000004 0.000002 18 C -0.035640 0.002319 0.000099 0.005010 0.001406 0.003855 19 H -0.000146 0.000017 -0.000168 -0.003872 0.005115 0.000020 20 H 0.000105 0.000412 0.000413 0.000105 -0.000003 0.000002 21 H -0.000002 -0.000003 -0.000003 -0.000002 0.000000 0.000000 22 H -0.003872 -0.000168 0.000017 -0.000146 -0.000351 -0.000217 23 O 0.000559 0.000196 -0.000030 -0.000059 0.000001 -0.000063 13 14 15 16 17 18 1 C -0.035468 0.001584 -0.047063 0.000027 -0.000412 0.340554 2 C 0.005331 0.002186 -0.027333 -0.001078 -0.000386 -0.026580 3 C 0.000989 -0.004828 -0.026579 0.005840 -0.000386 -0.027332 4 C 0.001162 -0.025619 0.340553 -0.050775 -0.000412 -0.047063 5 C -0.033266 0.365786 -0.036217 0.002981 -0.000066 -0.015273 6 C 0.360644 -0.031498 -0.015274 0.000216 -0.000066 -0.036217 7 H -0.001910 -0.000131 0.005010 -0.000059 -0.000357 -0.035640 8 H -0.000189 -0.000019 0.000099 -0.000030 -0.000153 0.002319 9 H 0.000019 0.000595 0.002319 0.000196 -0.000153 0.000099 10 H -0.000145 -0.002446 -0.035641 0.000559 -0.000357 0.005010 11 H -0.008949 -0.037340 -0.004648 0.000057 -0.000004 0.001406 12 H -0.037340 -0.010913 0.000212 0.000001 0.000002 0.003855 13 H 0.608049 0.004490 0.001406 0.000001 -0.000004 -0.004648 14 H 0.004490 0.590313 0.003855 -0.000063 0.000002 0.000212 15 C 0.001406 0.003855 4.900504 0.239079 -0.054726 0.324465 16 O 0.000001 -0.000063 0.239079 8.276423 0.254463 -0.036055 17 C -0.000004 0.000002 -0.054726 0.254463 4.665262 -0.054727 18 C -0.004648 0.000212 0.324465 -0.036055 -0.054727 4.900503 19 H -0.000351 -0.000217 0.365956 -0.043021 0.006333 -0.032275 20 H -0.000003 0.000002 0.000803 -0.049020 0.353236 0.000804 21 H 0.000000 0.000000 0.003480 -0.033402 0.363571 0.003480 22 H 0.005115 0.000020 -0.032276 0.002221 0.006333 0.365955 23 O 0.000057 0.000001 -0.036054 -0.048456 0.254462 0.239078 19 20 21 22 23 1 C 0.002810 0.002860 -0.000392 -0.057095 -0.050776 2 C 0.000678 0.001984 0.000430 0.005474 0.005841 3 C 0.005474 0.001985 0.000430 0.000678 -0.001078 4 C -0.057095 0.002860 -0.000392 0.002811 0.000026 5 C 0.000322 -0.000108 0.000013 0.000282 0.000216 6 C 0.000282 -0.000108 0.000013 0.000322 0.002981 7 H -0.000146 0.000105 -0.000002 -0.003872 0.000559 8 H 0.000017 0.000412 -0.000003 -0.000168 0.000196 9 H -0.000168 0.000413 -0.000003 0.000017 -0.000030 10 H -0.003872 0.000105 -0.000002 -0.000146 -0.000059 11 H 0.005115 -0.000003 0.000000 -0.000351 0.000001 12 H 0.000020 0.000002 0.000000 -0.000217 -0.000063 13 H -0.000351 -0.000003 0.000000 0.005115 0.000057 14 H -0.000217 0.000002 0.000000 0.000020 0.000001 15 C 0.365956 0.000803 0.003480 -0.032276 -0.036054 16 O -0.043021 -0.049020 -0.033402 0.002221 -0.048456 17 C 0.006333 0.353236 0.363571 0.006333 0.254462 18 C -0.032275 0.000804 0.003480 0.365955 0.239078 19 H 0.615930 -0.000474 0.000141 -0.004915 0.002221 20 H -0.000474 0.656667 -0.057975 -0.000474 -0.049021 21 H 0.000141 -0.057975 0.608386 0.000141 -0.033402 22 H -0.004915 -0.000474 0.000141 0.615932 -0.043021 23 O 0.002221 -0.049021 -0.033402 -0.043021 8.276428 Mulliken charges: 1 1 C -0.144003 2 C -0.115146 3 C -0.115152 4 C -0.144003 5 C -0.274508 6 C -0.274509 7 H 0.131511 8 H 0.133421 9 H 0.133421 10 H 0.131512 11 H 0.135011 12 H 0.144028 13 H 0.135012 14 H 0.144028 15 C 0.128070 16 O -0.520105 17 C 0.208546 18 C 0.128072 19 H 0.137234 20 H 0.134947 21 H 0.145489 22 H 0.137233 23 O -0.520107 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012492 2 C 0.018275 3 C 0.018269 4 C -0.012491 5 C 0.004531 6 C 0.004530 15 C 0.265303 16 O -0.520105 17 C 0.488982 18 C 0.265305 23 O -0.520107 Electronic spatial extent (au): = 1341.9952 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7044 Y= 0.0000 Z= 0.1952 Tot= 1.7155 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1384 YY= -66.7185 ZZ= -62.0009 XY= 0.0000 XZ= -2.0635 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1858 YY= -1.7659 ZZ= 2.9517 XY= 0.0000 XZ= -2.0635 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.8297 YYY= -0.0002 ZZZ= -1.9677 XYY= 6.9996 XXY= -0.0003 XXZ= 3.5816 XZZ= -5.4047 YZZ= 0.0001 YYZ= 1.8703 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -889.2108 YYYY= -449.9166 ZZZZ= -349.9134 XXXY= 0.0002 XXXZ= -5.3007 YYYX= -0.0006 YYYZ= -0.0005 ZZZX= 2.1536 ZZZY= 0.0000 XXYY= -251.5289 XXZZ= -221.4215 YYZZ= -127.8590 XXYZ= 0.0002 YYXZ= 1.2667 ZZXY= 0.0002 N-N= 6.733208996469D+02 E-N=-2.511857887571D+03 KE= 4.957985198360D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143416 29.026999 2 O -19.143412 29.026839 3 O -10.270841 15.889647 4 O -10.239838 15.887613 5 O -10.239659 15.895888 6 O -10.194631 15.894948 7 O -10.194603 15.886115 8 O -10.189207 15.882905 9 O -10.189016 15.889561 10 O -10.184168 15.875327 11 O -10.183333 15.888556 12 O -1.062127 2.255869 13 O -0.974971 2.721627 14 O -0.862049 1.367202 15 O -0.749313 1.502917 16 O -0.748979 1.588033 17 O -0.740834 1.500587 18 O -0.635631 1.702712 19 O -0.608667 1.633339 20 O -0.593039 1.371619 21 O -0.591981 1.505066 22 O -0.525669 0.966309 23 O -0.496395 1.162380 24 O -0.496062 1.535579 25 O -0.476892 1.403848 26 O -0.461035 1.154467 27 O -0.430334 1.515922 28 O -0.424553 1.176024 29 O -0.412448 1.269260 30 O -0.399776 1.304826 31 O -0.388171 1.491244 32 O -0.379997 1.268886 33 O -0.375255 1.496558 34 O -0.349127 1.575309 35 O -0.341636 1.546013 36 O -0.317038 2.238297 37 O -0.306519 1.453873 38 O -0.304422 1.567206 39 O -0.263242 1.625233 40 O -0.254036 2.189019 41 O -0.232354 1.765632 42 V 0.014682 1.386290 43 V 0.076394 0.914493 44 V 0.090352 1.350489 45 V 0.118441 0.915296 46 V 0.120766 1.821601 47 V 0.137768 1.088449 48 V 0.138632 1.096772 49 V 0.140858 1.171693 50 V 0.159273 1.440613 51 V 0.160325 1.267763 52 V 0.164307 1.639885 53 V 0.181132 1.309292 54 V 0.183301 1.196114 55 V 0.193308 1.293962 56 V 0.202935 1.870103 57 V 0.209662 1.605543 58 V 0.220283 1.616521 59 V 0.225153 1.276193 60 V 0.232507 2.126430 61 V 0.239159 1.404225 62 V 0.253662 1.723339 63 V 0.287055 2.018012 64 V 0.305898 2.091564 65 V 0.343176 1.933511 66 V 0.408021 2.416257 67 V 0.412415 1.911644 68 V 0.482719 1.607346 69 V 0.506742 2.121683 70 V 0.526648 1.947183 71 V 0.533417 1.863051 72 V 0.535118 2.535337 73 V 0.560436 2.154695 74 V 0.565105 2.154840 75 V 0.580597 1.928921 76 V 0.598597 2.466224 77 V 0.604595 2.212320 78 V 0.615455 2.524627 79 V 0.636159 2.136015 80 V 0.642320 2.752015 81 V 0.655567 2.566308 82 V 0.685528 2.595559 83 V 0.686638 2.198871 84 V 0.706766 2.311185 85 V 0.731075 2.093503 86 V 0.748665 2.238930 87 V 0.792505 2.422566 88 V 0.803917 2.457602 89 V 0.819094 2.390773 90 V 0.821416 2.793026 91 V 0.840619 2.596768 92 V 0.842303 2.616341 93 V 0.850327 2.702618 94 V 0.852479 2.618609 95 V 0.859729 2.394054 96 V 0.867711 2.727281 97 V 0.885331 2.434817 98 V 0.891049 2.855255 99 V 0.900732 2.621232 100 V 0.915195 2.574284 101 V 0.933227 2.635400 102 V 0.947162 2.713696 103 V 0.952872 2.742768 104 V 0.972020 2.645125 105 V 0.982661 2.469352 106 V 1.016691 2.588725 107 V 1.062667 2.432864 108 V 1.108618 2.952046 109 V 1.115629 2.581690 110 V 1.144252 2.618685 111 V 1.173037 2.461281 112 V 1.190736 2.701605 113 V 1.213676 2.297566 114 V 1.262680 2.376060 115 V 1.283286 2.652797 116 V 1.303222 2.448316 117 V 1.393970 2.986910 118 V 1.394114 2.855762 119 V 1.478429 2.625398 120 V 1.490065 2.640737 121 V 1.509061 2.692639 122 V 1.584885 2.838628 123 V 1.621971 2.817002 124 V 1.643513 2.806500 125 V 1.684668 2.915535 126 V 1.704473 2.921901 127 V 1.708141 3.022718 128 V 1.710689 3.001188 129 V 1.748827 3.081485 130 V 1.752885 3.012151 131 V 1.760052 3.011701 132 V 1.804242 3.119314 133 V 1.826723 3.127457 134 V 1.830510 3.007662 135 V 1.863278 3.133258 136 V 1.867495 3.529142 137 V 1.921779 3.403373 138 V 1.954423 3.383190 139 V 1.962345 3.270909 140 V 1.965470 3.699575 141 V 1.984355 3.633322 142 V 2.026359 3.627987 143 V 2.033042 3.576812 144 V 2.059611 3.697462 145 V 2.060267 3.434500 146 V 2.101025 3.471311 147 V 2.103627 3.448323 148 V 2.134841 3.675258 149 V 2.209432 3.850095 150 V 2.219508 3.607677 151 V 2.227626 3.692536 152 V 2.240344 3.930984 153 V 2.270629 3.665510 154 V 2.289715 3.602946 155 V 2.300368 3.684721 156 V 2.360453 3.795257 157 V 2.393364 3.830163 158 V 2.404866 3.767200 159 V 2.435870 3.868682 160 V 2.438359 3.879768 161 V 2.467824 3.905101 162 V 2.478021 3.933674 163 V 2.541963 4.019343 164 V 2.594072 4.087166 165 V 2.614056 4.250078 166 V 2.657546 4.208806 167 V 2.662754 4.128861 168 V 2.693672 4.168522 169 V 2.695694 4.199953 170 V 2.700792 4.188557 171 V 2.748033 4.371915 172 V 2.775722 4.305834 173 V 2.842124 4.449097 174 V 2.868880 4.656521 175 V 2.891918 4.604207 176 V 2.926892 4.639931 177 V 2.974244 4.520291 178 V 3.134859 5.057238 179 V 4.000513 10.710902 180 V 4.173390 10.587013 181 V 4.180378 10.209341 182 V 4.268461 10.215678 183 V 4.300032 10.339187 184 V 4.429221 10.538438 185 V 4.431275 10.744942 186 V 4.564168 10.571499 187 V 4.566311 10.657663 188 V 4.718852 11.135264 189 V 4.982194 11.914216 Total kinetic energy from orbitals= 4.957985198360D+02 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 0.001072401 -0.001549335 -0.004351623 2 6 -0.000533237 0.002990984 -0.006784897 3 6 -0.000532917 -0.002989228 -0.006784917 4 6 0.001072659 0.001549229 -0.004351675 5 6 0.008716808 0.008356916 -0.000724435 6 6 0.008718099 -0.008355319 -0.000726701 7 1 -0.000217885 0.008753422 -0.001312215 8 1 -0.000484828 0.000149443 0.007336649 9 1 -0.000484645 -0.000151215 0.007336523 10 1 -0.000216548 -0.008752671 -0.001314377 11 1 -0.001648171 -0.000836310 0.002920942 12 1 -0.005099748 0.001277092 -0.003058502 13 1 -0.001648173 0.000835021 0.002921371 14 1 -0.005099511 -0.001276962 -0.003058910 15 6 -0.013448626 0.006343745 0.003678679 16 8 -0.002149998 -0.012206017 0.005523002 17 6 0.020044262 0.000002911 -0.023094531 18 6 -0.013447690 -0.006345804 0.003677084 19 1 0.006686496 -0.005534287 0.005085400 20 1 -0.007802497 -0.000000336 -0.001887301 21 1 0.001968511 -0.000000494 0.008359774 22 1 0.006686196 0.005534052 0.005086052 23 8 -0.002150958 0.012205162 0.005524607 ------------------------------------------------------------------- Cartesian Forces: Max 0.023094531 RMS 0.006510010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014185157 RMS 0.002981915 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00621 0.01207 0.01314 0.01623 Eigenvalues --- 0.01902 0.01918 0.02697 0.03167 0.03627 Eigenvalues --- 0.03987 0.04480 0.04522 0.04906 0.04911 Eigenvalues --- 0.04916 0.05036 0.05513 0.06867 0.07305 Eigenvalues --- 0.07635 0.07751 0.07843 0.07857 0.08365 Eigenvalues --- 0.08526 0.08780 0.09458 0.10152 0.10228 Eigenvalues --- 0.11379 0.11857 0.12319 0.16000 0.16000 Eigenvalues --- 0.16730 0.18437 0.20530 0.23541 0.24177 Eigenvalues --- 0.25528 0.25753 0.27097 0.27424 0.28075 Eigenvalues --- 0.30089 0.32905 0.32905 0.33014 0.33014 Eigenvalues --- 0.33195 0.33195 0.33380 0.33380 0.33714 Eigenvalues --- 0.33803 0.35840 0.36013 0.36214 0.36214 Eigenvalues --- 0.38975 0.39093 0.50961 RFO step: Lambda=-7.61299476D-03 EMin= 3.63877391D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03091625 RMS(Int)= 0.00077158 Iteration 2 RMS(Cart)= 0.00073337 RMS(Int)= 0.00031008 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00031008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86169 -0.00009 0.00000 -0.00163 -0.00176 2.85993 R2 2.93761 0.00090 0.00000 0.00457 0.00457 2.94217 R3 2.09219 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R4 2.93529 -0.00288 0.00000 -0.01036 -0.01025 2.92504 R5 2.53479 -0.00474 0.00000 -0.00999 -0.01032 2.52447 R6 2.03748 0.00583 0.00000 0.01577 0.01577 2.05325 R7 2.86169 -0.00009 0.00000 -0.00163 -0.00176 2.85993 R8 2.03748 0.00583 0.00000 0.01577 0.01577 2.05325 R9 2.93761 0.00090 0.00000 0.00457 0.00457 2.94217 R10 2.09218 -0.00880 0.00000 -0.02612 -0.02612 2.06606 R11 2.93529 -0.00288 0.00000 -0.01036 -0.01025 2.92505 R12 2.92256 0.00294 0.00000 0.01419 0.01418 2.93673 R13 2.08390 -0.00318 0.00000 -0.00930 -0.00930 2.07459 R14 2.08711 -0.00602 0.00000 -0.01772 -0.01772 2.06940 R15 2.08711 -0.00602 0.00000 -0.01772 -0.01772 2.06940 R16 2.08390 -0.00318 0.00000 -0.00930 -0.00930 2.07459 R17 2.72881 -0.00613 0.00000 -0.01557 -0.01562 2.71319 R18 2.94538 -0.00415 0.00000 -0.01626 -0.01611 2.92927 R19 2.09027 -0.00680 0.00000 -0.02013 -0.02013 2.07015 R20 2.72171 -0.01419 0.00000 -0.03471 -0.03456 2.68715 R21 2.07816 -0.00341 0.00000 -0.00991 -0.00991 2.06825 R22 2.07663 -0.00399 0.00000 -0.01155 -0.01155 2.06508 R23 2.72171 -0.01419 0.00000 -0.03471 -0.03456 2.68716 R24 2.09027 -0.00680 0.00000 -0.02013 -0.02013 2.07015 R25 2.72881 -0.00613 0.00000 -0.01557 -0.01562 2.71319 A1 1.87247 0.00146 0.00000 0.01384 0.01385 1.88632 A2 1.95860 0.00058 0.00000 0.00289 0.00279 1.96139 A3 1.90147 -0.00123 0.00000 0.00056 0.00062 1.90210 A4 1.94968 -0.00169 0.00000 -0.01083 -0.01080 1.93888 A5 1.85008 0.00148 0.00000 0.00714 0.00703 1.85711 A6 1.92729 -0.00051 0.00000 -0.01253 -0.01260 1.91470 A7 2.00110 -0.00009 0.00000 -0.00594 -0.00590 1.99519 A8 2.07706 0.00461 0.00000 0.03018 0.03016 2.10722 A9 2.20503 -0.00451 0.00000 -0.02424 -0.02426 2.18077 A10 2.00110 -0.00009 0.00000 -0.00594 -0.00591 1.99519 A11 2.20503 -0.00451 0.00000 -0.02424 -0.02426 2.18077 A12 2.07706 0.00461 0.00000 0.03018 0.03016 2.10722 A13 1.87246 0.00146 0.00000 0.01384 0.01385 1.88631 A14 1.95860 0.00058 0.00000 0.00289 0.00279 1.96139 A15 1.90148 -0.00123 0.00000 0.00056 0.00062 1.90211 A16 1.94968 -0.00169 0.00000 -0.01083 -0.01080 1.93888 A17 1.85008 0.00148 0.00000 0.00714 0.00703 1.85711 A18 1.92729 -0.00051 0.00000 -0.01253 -0.01260 1.91469 A19 1.91810 -0.00160 0.00000 -0.01078 -0.01079 1.90731 A20 1.92602 -0.00037 0.00000 -0.01057 -0.01061 1.91541 A21 1.90657 0.00021 0.00000 0.00162 0.00167 1.90825 A22 1.93433 0.00067 0.00000 0.00217 0.00205 1.93639 A23 1.92456 0.00121 0.00000 0.01304 0.01298 1.93754 A24 1.85322 -0.00005 0.00000 0.00518 0.00514 1.85836 A25 1.91810 -0.00160 0.00000 -0.01078 -0.01079 1.90731 A26 1.90657 0.00021 0.00000 0.00162 0.00167 1.90825 A27 1.92602 -0.00037 0.00000 -0.01057 -0.01061 1.91541 A28 1.92456 0.00121 0.00000 0.01304 0.01298 1.93754 A29 1.93433 0.00067 0.00000 0.00217 0.00205 1.93638 A30 1.85322 -0.00005 0.00000 0.00518 0.00514 1.85836 A31 1.94961 0.00284 0.00000 0.03560 0.03551 1.98511 A32 1.91425 0.00014 0.00000 -0.00344 -0.00354 1.91071 A33 1.95525 -0.00289 0.00000 -0.03931 -0.04073 1.91451 A34 1.83209 -0.00146 0.00000 0.00228 0.00205 1.83414 A35 1.81315 0.00200 0.00000 0.04193 0.04270 1.85585 A36 1.99397 -0.00026 0.00000 -0.02957 -0.03086 1.96311 A37 1.90049 -0.00080 0.00000 -0.01097 -0.01073 1.88976 A38 1.91517 0.00086 0.00000 0.00919 0.00889 1.92407 A39 1.87267 0.00099 0.00000 0.01702 0.01635 1.88902 A40 1.85492 0.00470 0.00000 0.02650 0.02620 1.88111 A41 2.02526 -0.00737 0.00000 -0.07076 -0.07074 1.95452 A42 1.91517 0.00086 0.00000 0.00919 0.00889 1.92407 A43 1.87267 0.00099 0.00000 0.01702 0.01635 1.88902 A44 1.91425 0.00014 0.00000 -0.00344 -0.00354 1.91071 A45 1.95525 -0.00289 0.00000 -0.03930 -0.04073 1.91452 A46 1.94960 0.00284 0.00000 0.03559 0.03550 1.98510 A47 1.99396 -0.00026 0.00000 -0.02956 -0.03086 1.96311 A48 1.83210 -0.00146 0.00000 0.00228 0.00205 1.83414 A49 1.81315 0.00200 0.00000 0.04193 0.04270 1.85586 A50 1.90050 -0.00080 0.00000 -0.01097 -0.01073 1.88976 D1 1.00625 0.00104 0.00000 0.00748 0.00753 1.01378 D2 -2.13548 0.00098 0.00000 0.00971 0.00975 -2.12573 D3 -3.12908 0.00029 0.00000 0.00529 0.00537 -3.12371 D4 0.01237 0.00023 0.00000 0.00752 0.00759 0.01997 D5 -0.98926 -0.00083 0.00000 -0.00830 -0.00832 -0.99758 D6 2.15219 -0.00089 0.00000 -0.00607 -0.00610 2.14609 D7 -0.95543 -0.00017 0.00000 -0.00505 -0.00509 -0.96052 D8 1.15818 0.00046 0.00000 0.00533 0.00520 1.16339 D9 -3.09383 0.00030 0.00000 0.00649 0.00632 -3.08752 D10 -3.10877 -0.00081 0.00000 -0.01121 -0.01109 -3.11986 D11 -0.99517 -0.00018 0.00000 -0.00084 -0.00079 -0.99596 D12 1.03600 -0.00034 0.00000 0.00032 0.00032 1.03633 D13 1.07429 -0.00017 0.00000 0.00565 0.00587 1.08016 D14 -3.09528 0.00046 0.00000 0.01602 0.01617 -3.07912 D15 -1.06411 0.00030 0.00000 0.01718 0.01728 -1.04683 D16 0.93832 0.00087 0.00000 0.00948 0.00943 0.94775 D17 -3.11149 -0.00158 0.00000 -0.06265 -0.06202 3.10968 D18 -1.08545 0.00090 0.00000 -0.01226 -0.01238 -1.09783 D19 -1.07171 -0.00099 0.00000 -0.01052 -0.01067 -1.08238 D20 1.16167 -0.00344 0.00000 -0.08265 -0.08212 1.07955 D21 -3.09548 -0.00096 0.00000 -0.03226 -0.03249 -3.12796 D22 3.09686 0.00043 0.00000 0.00520 0.00509 3.10195 D23 -0.95295 -0.00202 0.00000 -0.06693 -0.06636 -1.01931 D24 1.07309 0.00046 0.00000 -0.01653 -0.01673 1.05636 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D26 3.14144 -0.00007 0.00000 0.00243 0.00234 -3.13941 D27 -3.14145 0.00007 0.00000 -0.00242 -0.00233 3.13940 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -1.00625 -0.00104 0.00000 -0.00749 -0.00753 -1.01378 D30 3.12909 -0.00029 0.00000 -0.00530 -0.00537 3.12371 D31 0.98926 0.00083 0.00000 0.00830 0.00832 0.99758 D32 2.13548 -0.00098 0.00000 -0.00971 -0.00976 2.12572 D33 -0.01237 -0.00023 0.00000 -0.00752 -0.00760 -0.01997 D34 -2.15220 0.00089 0.00000 0.00607 0.00610 -2.14610 D35 0.95546 0.00017 0.00000 0.00504 0.00509 0.96055 D36 3.09387 -0.00030 0.00000 -0.00650 -0.00632 3.08755 D37 -1.15814 -0.00046 0.00000 -0.00533 -0.00521 -1.16335 D38 3.10881 0.00081 0.00000 0.01121 0.01108 3.11989 D39 -1.03597 0.00034 0.00000 -0.00033 -0.00033 -1.03629 D40 0.99520 0.00018 0.00000 0.00084 0.00079 0.99599 D41 -1.07426 0.00017 0.00000 -0.00565 -0.00587 -1.08013 D42 1.06415 -0.00030 0.00000 -0.01719 -0.01728 1.04686 D43 3.09532 -0.00046 0.00000 -0.01602 -0.01617 3.07915 D44 1.08550 -0.00091 0.00000 0.01225 0.01237 1.09788 D45 -0.93827 -0.00087 0.00000 -0.00949 -0.00945 -0.94771 D46 3.11154 0.00158 0.00000 0.06264 0.06201 -3.10964 D47 3.09552 0.00096 0.00000 0.03225 0.03248 3.12800 D48 1.07175 0.00099 0.00000 0.01051 0.01066 1.08241 D49 -1.16163 0.00344 0.00000 0.08264 0.08211 -1.07952 D50 -1.07304 -0.00046 0.00000 0.01653 0.01672 -1.05632 D51 -3.09681 -0.00043 0.00000 -0.00521 -0.00510 -3.10192 D52 0.95299 0.00202 0.00000 0.06692 0.06635 1.01934 D53 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D54 -2.10280 -0.00001 0.00000 -0.00340 -0.00334 -2.10614 D55 2.13345 -0.00110 0.00000 -0.01918 -0.01917 2.11428 D56 -2.13351 0.00110 0.00000 0.01919 0.01918 -2.11433 D57 2.04690 0.00109 0.00000 0.01578 0.01583 2.06273 D58 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D59 2.10274 0.00001 0.00000 0.00341 0.00335 2.10609 D60 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D61 -2.04696 -0.00109 0.00000 -0.01578 -0.01583 -2.06279 D62 -1.81511 -0.00150 0.00000 -0.02964 -0.02974 -1.84484 D63 0.25819 -0.00073 0.00000 -0.01374 -0.01348 0.24470 D64 2.35719 -0.00076 0.00000 -0.02698 -0.02772 2.32947 D65 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D66 -2.21173 0.00398 0.00000 0.07892 0.07858 -2.13315 D67 2.09688 0.00259 0.00000 0.04157 0.04145 2.13833 D68 -2.09696 -0.00259 0.00000 -0.04156 -0.04144 -2.13840 D69 1.97453 0.00139 0.00000 0.03735 0.03713 2.01166 D70 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D71 2.21166 -0.00398 0.00000 -0.07891 -0.07857 2.13309 D72 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D73 -1.97461 -0.00139 0.00000 -0.03734 -0.03712 -2.01173 D74 1.64590 0.00378 0.00000 0.04655 0.04673 1.69262 D75 -2.42282 -0.00418 0.00000 -0.02422 -0.02463 -2.44745 D76 -0.42372 -0.00035 0.00000 0.01576 0.01560 -0.40811 D77 0.42369 0.00035 0.00000 -0.01576 -0.01560 0.40809 D78 -1.64593 -0.00378 0.00000 -0.04655 -0.04672 -1.69265 D79 2.42279 0.00418 0.00000 0.02423 0.02463 2.44742 D80 1.81517 0.00150 0.00000 0.02964 0.02973 1.84490 D81 -0.25812 0.00073 0.00000 0.01373 0.01348 -0.24464 D82 -2.35712 0.00076 0.00000 0.02697 0.02771 -2.32941 Item Value Threshold Converged? Maximum Force 0.014185 0.000450 NO RMS Force 0.002982 0.000300 NO Maximum Displacement 0.169611 0.001800 NO RMS Displacement 0.030967 0.001200 NO Predicted change in Energy=-4.140930D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770743 -1.291089 0.104875 2 6 0 0.669206 -0.668077 1.480360 3 6 0 0.669108 0.667818 1.480513 4 6 0 0.770561 1.291161 0.105172 5 6 0 2.079649 0.777232 -0.562812 6 6 0 2.079749 -0.776820 -0.563008 7 1 0 0.750080 -2.383634 0.140200 8 1 0 0.605654 -1.290599 2.368608 9 1 0 0.605465 1.290126 2.368904 10 1 0 0.749739 2.383694 0.140748 11 1 0 2.153089 1.169838 -1.585402 12 1 0 2.943895 -1.169506 -0.016892 13 1 0 2.153210 -1.169157 -1.585700 14 1 0 2.943730 1.169889 -0.016571 15 6 0 -0.397979 0.775106 -0.768954 16 8 0 -1.694903 1.148722 -0.279258 17 6 0 -2.301103 -0.000167 0.299192 18 6 0 -0.397882 -0.774999 -0.769114 19 1 0 -0.317225 1.194043 -1.777930 20 1 0 -2.154244 -0.000249 1.383766 21 1 0 -3.360158 -0.000216 0.029748 22 1 0 -0.317110 -1.193717 -1.778180 23 8 0 -1.694744 -1.148877 -0.279448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513411 0.000000 3 C 2.395834 1.335895 0.000000 4 C 2.582249 2.395835 1.513411 0.000000 5 C 2.537122 2.872772 2.485312 1.556932 0.000000 6 C 1.556931 2.485318 2.872780 2.537121 1.554052 7 H 1.093311 2.178464 3.333819 3.675018 3.500436 8 H 2.269745 1.086535 2.151310 3.437415 3.878377 9 H 3.437414 2.151310 1.086535 2.269745 3.321331 10 H 3.675018 3.333820 2.178464 1.093311 2.200995 11 H 3.289996 3.870237 3.442972 2.187268 1.097827 12 H 2.179954 2.769008 3.285215 3.285294 2.198803 13 H 2.187265 3.442974 3.870232 3.289974 2.200032 14 H 3.285275 3.285175 2.768978 2.179952 1.095077 15 C 2.529555 2.877686 2.492045 1.547868 2.486189 16 O 3.489935 3.462084 2.986069 2.499317 3.803373 17 C 3.337735 3.265578 3.265559 3.337707 4.531930 18 C 1.547867 2.492036 2.877674 2.529555 2.930894 19 H 3.302198 3.880334 3.444883 2.176875 2.719421 20 H 3.443454 2.902963 2.902927 3.443403 4.724350 21 H 4.328550 4.334293 4.334279 4.328531 5.526939 22 H 2.176879 3.444880 3.880337 3.302221 3.332598 23 O 2.499311 2.986027 3.462028 3.489906 4.246908 6 7 8 9 10 6 C 0.000000 7 H 2.200993 0.000000 8 H 3.321340 2.486240 0.000000 9 H 3.878388 4.299366 2.580725 0.000000 10 H 3.500436 4.767328 4.299367 2.486239 0.000000 11 H 2.200033 4.192052 4.907393 4.248076 2.534252 12 H 1.095077 2.512292 3.342552 4.148503 4.179043 13 H 1.097827 2.534257 4.248086 4.907391 4.192029 14 H 2.198802 4.179019 4.148455 3.342519 2.512303 15 C 2.930874 3.481700 3.888279 3.334412 2.175402 16 O 4.246907 4.316413 4.272475 3.510620 2.770891 17 C 4.531936 3.875037 3.794329 3.794299 3.874988 18 C 2.486190 2.175403 3.334401 3.888265 3.481699 19 H 3.332540 4.197397 4.921274 4.249332 2.497000 20 H 4.724371 3.957534 3.201867 3.201805 3.957448 21 H 5.526939 4.752572 4.781529 4.781506 4.752536 22 H 2.719444 2.496994 4.249322 4.921273 4.197419 23 O 3.803370 2.770901 3.510573 4.272408 4.316379 11 12 13 14 15 11 H 0.000000 12 H 2.925427 0.000000 13 H 2.338995 1.756798 0.000000 14 H 1.756799 2.339394 2.925444 0.000000 15 C 2.707461 3.938938 3.309954 3.448035 0.000000 16 O 4.063680 5.192443 4.678389 4.646113 1.435759 17 C 4.975985 5.383054 4.975968 5.383029 2.316002 18 C 3.310010 3.448036 2.707443 3.938944 1.550104 19 H 2.477923 4.395739 3.424138 3.706318 1.095474 20 H 5.360800 5.414797 5.360805 5.414748 2.884414 21 H 5.862902 6.411747 5.862877 6.411730 3.164420 22 H 3.424243 3.706329 2.477929 4.395790 2.213897 23 O 4.678437 4.646110 4.063675 5.192419 2.371271 16 17 18 19 20 16 O 0.000000 17 C 1.421980 0.000000 18 C 2.371270 2.316008 0.000000 19 H 2.036190 3.110683 2.213898 0.000000 20 H 2.072867 1.094472 2.884430 3.846725 0.000000 21 H 2.046611 1.092794 3.164419 3.735425 1.813173 22 H 3.103563 3.110670 1.095474 2.387761 3.846730 23 O 2.297599 1.421982 1.435760 3.103592 2.072865 21 22 23 21 H 0.000000 22 H 3.735397 0.000000 23 O 2.046614 2.036193 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730632 -1.291127 0.103777 2 6 0 0.630522 -0.667987 1.479308 3 6 0 0.630505 0.667907 1.479342 4 6 0 0.730608 1.291122 0.103845 5 6 0 2.038989 0.777054 -0.565415 6 6 0 2.038994 -0.776998 -0.565473 7 1 0 0.709938 -2.383668 0.139219 8 1 0 0.567828 -1.290426 2.367675 9 1 0 0.567797 1.290299 2.367742 10 1 0 0.709888 2.383660 0.139345 11 1 0 2.111421 1.169565 -1.588114 12 1 0 2.903668 -1.169687 -0.020195 13 1 0 2.111399 -1.169430 -1.588204 14 1 0 2.903645 1.169707 -0.020082 15 6 0 -0.438845 0.775061 -0.769056 16 8 0 -1.735252 1.148800 -0.278084 17 6 0 -2.340938 -0.000001 0.301080 18 6 0 -0.438844 -0.775043 -0.769078 19 1 0 -0.359085 1.193905 -1.778150 20 1 0 -2.192983 0.000005 1.385505 21 1 0 -3.400264 -0.000009 0.032705 22 1 0 -0.359115 -1.193856 -1.778188 23 8 0 -1.735233 -1.148799 -0.278070 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391722 1.1593085 1.0568985 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 674.1819079986 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= 9.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_Product_B3yLM_ENDO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000002 -0.002823 0.000001 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585297843 A.U. after 11 cycles NFock= 11 Conv=0.26D-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 0.000157670 -0.000402494 0.000860456 2 6 -0.000018307 -0.003864647 -0.001268217 3 6 -0.000019184 0.003865020 -0.001267085 4 6 0.000157736 0.000402217 0.000860462 5 6 0.000740777 0.001055576 -0.000600374 6 6 0.000741000 -0.001055293 -0.000600718 7 1 0.000082773 -0.000378252 -0.000031361 8 1 -0.000088675 0.001079992 0.000858520 9 1 -0.000088486 -0.001080232 0.000858247 10 1 0.000082928 0.000378365 -0.000031311 11 1 -0.000554842 -0.000226092 0.000034589 12 1 -0.000685412 0.000214767 0.000188272 13 1 -0.000554708 0.000225943 0.000034666 14 1 -0.000685355 -0.000214839 0.000188095 15 6 -0.005306202 0.002357461 0.001647170 16 8 0.003024089 -0.005487796 0.001021464 17 6 0.007183529 0.000000957 -0.008437349 18 6 -0.005306348 -0.002358422 0.001647108 19 1 0.001164511 -0.000408545 -0.000773326 20 1 -0.002029218 -0.000000310 0.002514205 21 1 -0.002186095 -0.000000352 0.002047848 22 1 0.001164732 0.000408831 -0.000773231 23 8 0.003023085 0.005488143 0.001021868 ------------------------------------------------------------------- Cartesian Forces: Max 0.008437349 RMS 0.002235581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004984835 RMS 0.000909764 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.41D-03 DEPred=-4.14D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 5.0454D-01 9.2804D-01 Trust test= 1.07D+00 RLast= 3.09D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01178 0.01308 0.01619 Eigenvalues --- 0.01864 0.01959 0.02893 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04574 0.04871 0.04894 Eigenvalues --- 0.04934 0.05013 0.05475 0.06583 0.07022 Eigenvalues --- 0.07456 0.07570 0.07730 0.07739 0.08334 Eigenvalues --- 0.08371 0.08819 0.09278 0.09739 0.10089 Eigenvalues --- 0.11664 0.12082 0.12377 0.15461 0.16000 Eigenvalues --- 0.16858 0.18497 0.20646 0.23440 0.24216 Eigenvalues --- 0.25524 0.25745 0.27037 0.27412 0.28053 Eigenvalues --- 0.30104 0.32014 0.32905 0.32975 0.33014 Eigenvalues --- 0.33176 0.33195 0.33358 0.33380 0.33766 Eigenvalues --- 0.34311 0.34766 0.35897 0.36214 0.36248 Eigenvalues --- 0.38948 0.39005 0.51771 RFO step: Lambda=-4.96424472D-04 EMin= 3.65828937D-03 Quartic linear search produced a step of 0.17049. Iteration 1 RMS(Cart)= 0.00715055 RMS(Int)= 0.00008101 Iteration 2 RMS(Cart)= 0.00004991 RMS(Int)= 0.00006250 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85993 -0.00046 -0.00030 -0.00165 -0.00197 2.85796 R2 2.94217 -0.00008 0.00078 -0.00104 -0.00026 2.94191 R3 2.06606 0.00038 -0.00445 0.00416 -0.00030 2.06576 R4 2.92504 -0.00009 -0.00175 0.00100 -0.00073 2.92432 R5 2.52447 0.00254 -0.00176 0.00619 0.00438 2.52885 R6 2.05325 0.00009 0.00269 -0.00141 0.00128 2.05453 R7 2.85993 -0.00046 -0.00030 -0.00164 -0.00197 2.85796 R8 2.05325 0.00009 0.00269 -0.00141 0.00128 2.05453 R9 2.94217 -0.00008 0.00078 -0.00104 -0.00026 2.94191 R10 2.06606 0.00038 -0.00445 0.00416 -0.00030 2.06576 R11 2.92505 -0.00009 -0.00175 0.00100 -0.00073 2.92432 R12 2.93673 0.00115 0.00242 0.00265 0.00507 2.94180 R13 2.07459 -0.00015 -0.00159 0.00048 -0.00110 2.07349 R14 2.06940 -0.00053 -0.00302 0.00007 -0.00295 2.06644 R15 2.06940 -0.00053 -0.00302 0.00007 -0.00295 2.06644 R16 2.07459 -0.00015 -0.00159 0.00048 -0.00110 2.07349 R17 2.71319 -0.00498 -0.00266 -0.01287 -0.01555 2.69764 R18 2.92927 0.00013 -0.00275 0.00526 0.00252 2.93179 R19 2.07015 0.00064 -0.00343 0.00445 0.00101 2.07116 R20 2.68715 -0.00398 -0.00589 -0.00924 -0.01508 2.67207 R21 2.06825 0.00222 -0.00169 0.00877 0.00708 2.07533 R22 2.06508 0.00161 -0.00197 0.00682 0.00485 2.06993 R23 2.68716 -0.00399 -0.00589 -0.00924 -0.01508 2.67207 R24 2.07015 0.00064 -0.00343 0.00445 0.00101 2.07116 R25 2.71319 -0.00498 -0.00266 -0.01287 -0.01555 2.69764 A1 1.88632 0.00026 0.00236 -0.00014 0.00221 1.88853 A2 1.96139 -0.00001 0.00048 0.00274 0.00319 1.96458 A3 1.90210 -0.00001 0.00011 -0.00128 -0.00116 1.90094 A4 1.93888 0.00019 -0.00184 0.00174 -0.00010 1.93878 A5 1.85711 -0.00083 0.00120 -0.00779 -0.00662 1.85049 A6 1.91470 0.00034 -0.00215 0.00405 0.00188 1.91658 A7 1.99519 -0.00002 -0.00101 0.00279 0.00179 1.99698 A8 2.10722 0.00143 0.00514 0.00584 0.01098 2.11821 A9 2.18077 -0.00140 -0.00414 -0.00863 -0.01277 2.16800 A10 1.99519 -0.00002 -0.00101 0.00279 0.00179 1.99698 A11 2.18077 -0.00140 -0.00414 -0.00863 -0.01277 2.16800 A12 2.10722 0.00143 0.00514 0.00584 0.01098 2.11821 A13 1.88631 0.00026 0.00236 -0.00014 0.00222 1.88852 A14 1.96139 -0.00001 0.00048 0.00274 0.00319 1.96458 A15 1.90211 -0.00001 0.00011 -0.00128 -0.00116 1.90094 A16 1.93888 0.00019 -0.00184 0.00174 -0.00010 1.93878 A17 1.85711 -0.00083 0.00120 -0.00779 -0.00662 1.85049 A18 1.91469 0.00034 -0.00215 0.00405 0.00188 1.91658 A19 1.90731 0.00017 -0.00184 0.00314 0.00129 1.90860 A20 1.91541 -0.00019 -0.00181 -0.00203 -0.00385 1.91156 A21 1.90825 -0.00025 0.00029 -0.00362 -0.00332 1.90492 A22 1.93639 -0.00003 0.00035 -0.00148 -0.00115 1.93524 A23 1.93754 -0.00001 0.00221 -0.00108 0.00113 1.93867 A24 1.85836 0.00031 0.00088 0.00496 0.00583 1.86419 A25 1.90731 0.00017 -0.00184 0.00314 0.00129 1.90860 A26 1.90825 -0.00025 0.00029 -0.00362 -0.00332 1.90493 A27 1.91541 -0.00019 -0.00181 -0.00203 -0.00385 1.91156 A28 1.93754 -0.00001 0.00221 -0.00108 0.00113 1.93867 A29 1.93638 -0.00003 0.00035 -0.00148 -0.00115 1.93524 A30 1.85836 0.00031 0.00088 0.00496 0.00583 1.86418 A31 1.98511 0.00010 0.00605 -0.00542 0.00062 1.98574 A32 1.91071 0.00036 -0.00060 0.00244 0.00182 1.91253 A33 1.91451 -0.00038 -0.00694 0.00026 -0.00696 1.90755 A34 1.83414 -0.00067 0.00035 -0.00270 -0.00240 1.83174 A35 1.85585 0.00076 0.00728 0.00706 0.01449 1.87035 A36 1.96311 -0.00018 -0.00526 -0.00184 -0.00733 1.95578 A37 1.88976 0.00056 -0.00183 0.00381 0.00203 1.89179 A38 1.92407 0.00047 0.00152 0.00385 0.00527 1.92934 A39 1.88902 0.00064 0.00279 0.00636 0.00896 1.89798 A40 1.88111 0.00030 0.00447 -0.00040 0.00399 1.88510 A41 1.95452 -0.00241 -0.01206 -0.01929 -0.03133 1.92319 A42 1.92407 0.00047 0.00152 0.00385 0.00527 1.92934 A43 1.88902 0.00064 0.00279 0.00636 0.00896 1.89799 A44 1.91071 0.00036 -0.00060 0.00244 0.00182 1.91253 A45 1.91452 -0.00038 -0.00694 0.00025 -0.00697 1.90755 A46 1.98510 0.00010 0.00605 -0.00542 0.00062 1.98573 A47 1.96311 -0.00018 -0.00526 -0.00184 -0.00733 1.95578 A48 1.83414 -0.00067 0.00035 -0.00269 -0.00240 1.83174 A49 1.85586 0.00076 0.00728 0.00706 0.01449 1.87035 A50 1.88976 0.00056 -0.00183 0.00381 0.00203 1.89179 D1 1.01378 -0.00040 0.00128 -0.00578 -0.00449 1.00929 D2 -2.12573 -0.00042 0.00166 -0.00707 -0.00541 -2.13114 D3 -3.12371 0.00003 0.00092 -0.00188 -0.00095 -3.12466 D4 0.01997 0.00000 0.00129 -0.00317 -0.00186 0.01810 D5 -0.99758 0.00044 -0.00142 0.00416 0.00274 -0.99484 D6 2.14609 0.00042 -0.00104 0.00287 0.00182 2.14792 D7 -0.96052 0.00025 -0.00087 0.00538 0.00450 -0.95602 D8 1.16339 0.00019 0.00089 0.00375 0.00461 1.16800 D9 -3.08752 0.00031 0.00108 0.00649 0.00754 -3.07998 D10 -3.11986 -0.00004 -0.00189 0.00091 -0.00095 -3.12081 D11 -0.99596 -0.00010 -0.00013 -0.00072 -0.00084 -0.99680 D12 1.03633 0.00001 0.00005 0.00203 0.00209 1.03841 D13 1.08016 -0.00005 0.00100 -0.00020 0.00084 1.08100 D14 -3.07912 -0.00011 0.00276 -0.00183 0.00095 -3.07817 D15 -1.04683 0.00000 0.00295 0.00092 0.00388 -1.04296 D16 0.94775 -0.00021 0.00161 -0.00429 -0.00270 0.94506 D17 3.10968 -0.00044 -0.01057 -0.00480 -0.01525 3.09443 D18 -1.09783 0.00033 -0.00211 0.00083 -0.00129 -1.09913 D19 -1.08238 -0.00007 -0.00182 0.00063 -0.00122 -1.08360 D20 1.07955 -0.00031 -0.01400 0.00013 -0.01377 1.06578 D21 -3.12796 0.00046 -0.00554 0.00576 0.00018 -3.12778 D22 3.10195 0.00000 0.00087 0.00090 0.00174 3.10369 D23 -1.01931 -0.00024 -0.01131 0.00039 -0.01082 -1.03012 D24 1.05636 0.00053 -0.00285 0.00602 0.00314 1.05950 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.13941 -0.00003 0.00040 -0.00137 -0.00098 -3.14038 D27 3.13940 0.00003 -0.00040 0.00137 0.00098 3.14038 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -1.01378 0.00040 -0.00128 0.00578 0.00449 -1.00929 D30 3.12371 -0.00003 -0.00092 0.00188 0.00095 3.12466 D31 0.99758 -0.00044 0.00142 -0.00416 -0.00274 0.99484 D32 2.12572 0.00042 -0.00166 0.00707 0.00541 2.13113 D33 -0.01997 0.00000 -0.00130 0.00317 0.00186 -0.01811 D34 -2.14610 -0.00042 0.00104 -0.00287 -0.00182 -2.14792 D35 0.96055 -0.00025 0.00087 -0.00539 -0.00452 0.95604 D36 3.08755 -0.00031 -0.00108 -0.00650 -0.00755 3.08000 D37 -1.16335 -0.00019 -0.00089 -0.00376 -0.00463 -1.16797 D38 3.11989 0.00004 0.00189 -0.00092 0.00094 3.12083 D39 -1.03629 -0.00001 -0.00006 -0.00204 -0.00210 -1.03839 D40 0.99599 0.00010 0.00013 0.00071 0.00083 0.99682 D41 -1.08013 0.00005 -0.00100 0.00019 -0.00085 -1.08099 D42 1.04686 0.00000 -0.00295 -0.00093 -0.00389 1.04298 D43 3.07915 0.00011 -0.00276 0.00182 -0.00096 3.07819 D44 1.09788 -0.00033 0.00211 -0.00084 0.00128 1.09915 D45 -0.94771 0.00021 -0.00161 0.00428 0.00268 -0.94503 D46 -3.10964 0.00044 0.01057 0.00478 0.01523 -3.09441 D47 3.12800 -0.00046 0.00554 -0.00577 -0.00019 3.12781 D48 1.08241 0.00007 0.00182 -0.00064 0.00121 1.08362 D49 -1.07952 0.00031 0.01400 -0.00014 0.01376 -1.06576 D50 -1.05632 -0.00053 0.00285 -0.00603 -0.00315 -1.05948 D51 -3.10192 0.00000 -0.00087 -0.00091 -0.00175 -3.10367 D52 1.01934 0.00024 0.01131 -0.00040 0.01080 1.03014 D53 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D54 -2.10614 0.00020 -0.00057 0.00315 0.00259 -2.10356 D55 2.11428 -0.00015 -0.00327 -0.00141 -0.00468 2.10960 D56 -2.11433 0.00015 0.00327 0.00143 0.00469 -2.10964 D57 2.06273 0.00035 0.00270 0.00457 0.00727 2.07001 D58 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D59 2.10609 -0.00020 0.00057 -0.00313 -0.00257 2.10352 D60 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D61 -2.06279 -0.00035 -0.00270 -0.00455 -0.00726 -2.07005 D62 -1.84484 -0.00018 -0.00507 -0.00033 -0.00541 -1.85025 D63 0.24470 -0.00013 -0.00230 -0.00216 -0.00441 0.24029 D64 2.32947 -0.00030 -0.00473 -0.00223 -0.00710 2.32236 D65 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D66 -2.13315 0.00035 0.01340 -0.00081 0.01252 -2.12063 D67 2.13833 -0.00007 0.00707 -0.00672 0.00032 2.13866 D68 -2.13840 0.00007 -0.00706 0.00674 -0.00030 -2.13870 D69 2.01166 0.00042 0.00633 0.00593 0.01221 2.02387 D70 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D71 2.13309 -0.00035 -0.01339 0.00082 -0.01250 2.12059 D72 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D73 -2.01173 -0.00042 -0.00633 -0.00591 -0.01219 -2.02392 D74 1.69262 0.00108 0.00797 0.01024 0.01826 1.71089 D75 -2.44745 -0.00119 -0.00420 -0.00708 -0.01139 -2.45885 D76 -0.40811 0.00005 0.00266 0.00354 0.00618 -0.40193 D77 0.40809 -0.00005 -0.00266 -0.00353 -0.00618 0.40191 D78 -1.69265 -0.00108 -0.00797 -0.01023 -0.01826 -1.71091 D79 2.44742 0.00119 0.00420 0.00709 0.01140 2.45883 D80 1.84490 0.00018 0.00507 0.00032 0.00539 1.85029 D81 -0.24464 0.00013 0.00230 0.00215 0.00439 -0.24025 D82 -2.32941 0.00030 0.00473 0.00221 0.00708 -2.32232 Item Value Threshold Converged? Maximum Force 0.004985 0.000450 NO RMS Force 0.000910 0.000300 NO Maximum Displacement 0.028771 0.001800 NO RMS Displacement 0.007164 0.001200 NO Predicted change in Energy=-3.522785D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770570 -1.294277 0.108281 2 6 0 0.669730 -0.669233 1.481747 3 6 0 0.669636 0.668978 1.481900 4 6 0 0.770392 1.294351 0.108577 5 6 0 2.075109 0.778570 -0.566171 6 6 0 2.075210 -0.778163 -0.566360 7 1 0 0.751010 -2.386731 0.142158 8 1 0 0.605051 -1.280712 2.378371 9 1 0 0.604872 1.280243 2.378664 10 1 0 0.750681 2.386795 0.142704 11 1 0 2.138168 1.169784 -1.589361 12 1 0 2.939309 -1.171434 -0.023734 13 1 0 2.138300 -1.169119 -1.589647 14 1 0 2.939147 1.171820 -0.023432 15 6 0 -0.396457 0.775775 -0.765631 16 8 0 -1.687292 1.143934 -0.279783 17 6 0 -2.292821 -0.000171 0.289212 18 6 0 -0.396359 -0.775661 -0.765797 19 1 0 -0.302013 1.187488 -1.776973 20 1 0 -2.167361 -0.000265 1.380242 21 1 0 -3.357332 -0.000218 0.031074 22 1 0 -0.301885 -1.187145 -1.777230 23 8 0 -1.687136 -1.144089 -0.279995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512368 0.000000 3 C 2.398205 1.338210 0.000000 4 C 2.588628 2.398205 1.512368 0.000000 5 C 2.540355 2.874924 2.486354 1.556792 0.000000 6 C 1.556792 2.486359 2.874930 2.540355 1.556733 7 H 1.093155 2.179657 3.337497 3.681286 3.503442 8 H 2.276156 1.087210 2.146886 3.436604 3.882272 9 H 3.436604 2.146886 1.087210 2.276156 3.329463 10 H 3.681286 3.337498 2.179658 1.093155 2.200682 11 H 3.289971 3.869108 3.440935 2.183878 1.097243 12 H 2.176223 2.769416 3.287166 3.286609 2.200817 13 H 2.183875 3.440936 3.869105 3.289958 2.201134 14 H 3.286596 3.287140 2.769396 2.176221 1.093513 15 C 2.531954 2.876719 2.489851 1.547482 2.479604 16 O 3.483756 3.456316 2.980641 2.492722 3.790933 17 C 3.330437 3.262897 3.262885 3.330419 4.518510 18 C 1.547482 2.489845 2.876712 2.531954 2.926370 19 H 3.296024 3.874397 3.439943 2.171813 2.698882 20 H 3.453084 2.916661 2.916638 3.453051 4.732195 21 H 4.326676 4.332351 4.332342 4.326664 5.520383 22 H 2.171816 3.439941 3.874399 3.296038 3.313729 23 O 2.492716 2.980611 3.456278 3.483737 4.234738 6 7 8 9 10 6 C 0.000000 7 H 2.200681 0.000000 8 H 3.329469 2.499046 0.000000 9 H 3.882279 4.297675 2.560954 0.000000 10 H 3.503442 4.773526 4.297676 2.499046 0.000000 11 H 2.201134 4.191798 4.908999 4.255399 2.531064 12 H 1.093513 2.508609 3.351240 4.151124 4.180764 13 H 1.097244 2.531067 4.255404 4.908998 4.191784 14 H 2.200816 4.180748 4.151093 3.351217 2.508614 15 C 2.926358 3.484567 3.888046 3.338224 2.176324 16 O 4.234738 4.311491 4.266091 3.512825 2.768919 17 C 4.518514 3.870685 3.795001 3.794983 3.870656 18 C 2.479604 2.176325 3.338217 3.888038 3.484566 19 H 3.313692 4.191297 4.917485 4.254452 2.496330 20 H 4.732208 3.967992 3.212799 3.212760 3.967937 21 H 5.520384 4.752501 4.780162 4.780149 4.752480 22 H 2.698898 2.496327 4.254445 4.917485 4.191311 23 O 3.790931 2.768922 3.512790 4.266046 4.311469 11 12 13 14 15 11 H 0.000000 12 H 2.928193 0.000000 13 H 2.338904 1.758893 0.000000 14 H 1.758893 2.343254 2.928205 0.000000 15 C 2.694086 3.933112 3.299486 3.440053 0.000000 16 O 4.043490 5.179955 4.658445 4.633620 1.427531 17 C 4.952928 5.370752 4.952916 5.370735 2.304556 18 C 3.299522 3.440055 2.694074 3.933115 1.551435 19 H 2.447446 4.375446 3.397619 3.685141 1.096011 20 H 5.359584 5.424100 5.359587 5.424068 2.888444 21 H 5.847669 6.404876 5.847652 6.404864 3.162860 22 H 3.397685 3.685150 2.447450 4.375478 2.210278 23 O 4.658476 4.633617 4.043485 5.179938 2.363804 16 17 18 19 20 16 O 0.000000 17 C 1.414000 0.000000 18 C 2.363803 2.304560 0.000000 19 H 2.040214 3.105313 2.210278 0.000000 20 H 2.072521 1.098220 2.888454 3.854645 0.000000 21 H 2.048109 1.095362 3.162858 3.743615 1.798967 22 H 3.097681 3.105304 1.096011 2.374633 3.854648 23 O 2.288023 1.414001 1.427532 3.097702 2.072519 21 22 23 21 H 0.000000 22 H 3.743596 0.000000 23 O 2.048111 2.040217 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729012 -1.294316 0.107102 2 6 0 0.629999 -0.669132 1.480637 3 6 0 0.629988 0.669078 1.480661 4 6 0 0.728996 1.294312 0.107149 5 6 0 2.032802 0.778385 -0.569247 6 6 0 2.032806 -0.778348 -0.569286 7 1 0 0.709429 -2.386765 0.141110 8 1 0 0.566448 -1.280521 2.377404 9 1 0 0.566429 1.280433 2.377450 10 1 0 0.709398 2.386761 0.141196 11 1 0 2.094554 1.169497 -1.592556 12 1 0 2.897585 -1.171621 -0.027747 13 1 0 2.094540 -1.169407 -1.592616 14 1 0 2.897570 1.171634 -0.027670 15 6 0 -0.439022 0.775725 -0.765491 16 8 0 -1.729201 1.144012 -0.278000 17 6 0 -2.334060 -0.000001 0.291893 18 6 0 -0.439021 -0.775711 -0.765508 19 1 0 -0.345868 1.187335 -1.776994 20 1 0 -2.207181 0.000002 1.382759 21 1 0 -3.398906 -0.000006 0.035140 22 1 0 -0.345888 -1.187298 -1.777022 23 8 0 -1.729187 -1.144012 -0.277991 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0388943 1.1640784 1.0613170 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 675.1158402930 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= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_Product_B3yLM_ENDO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000006 0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585672125 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0092 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 0.000281910 0.000616571 0.000751889 2 6 0.000136853 -0.001016325 -0.000235506 3 6 0.000136502 0.001016428 -0.000235265 4 6 0.000281996 -0.000616591 0.000751736 5 6 -0.000021153 -0.000300638 -0.000040393 6 6 -0.000021222 0.000300620 -0.000040536 7 1 -0.000008174 -0.000466886 0.000033877 8 1 -0.000024788 0.000407771 -0.000168289 9 1 -0.000024752 -0.000407754 -0.000168397 10 1 -0.000008134 0.000466840 0.000033999 11 1 0.000017047 -0.000060543 -0.000162552 12 1 0.000444973 0.000082826 0.000169020 13 1 0.000017182 0.000060617 -0.000162528 14 1 0.000445072 -0.000082783 0.000168859 15 6 -0.001299995 0.001202811 0.000423177 16 8 0.001052453 -0.000974289 -0.000153182 17 6 -0.000158109 -0.000000040 -0.000790107 18 6 -0.001299957 -0.001203222 0.000423303 19 1 -0.000084684 0.000147387 -0.000557430 20 1 -0.000115621 0.000000001 0.000784092 21 1 -0.000715029 -0.000000083 -0.000114793 22 1 -0.000084557 -0.000147381 -0.000557354 23 8 0.001052185 0.000974663 -0.000153618 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299995 RMS 0.000525854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000799000 RMS 0.000249999 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.74D-04 DEPred=-3.52D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.52D-02 DXNew= 8.4853D-01 2.5570D-01 Trust test= 1.06D+00 RLast= 8.52D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01267 0.01620 Eigenvalues --- 0.01843 0.01963 0.02912 0.03161 0.03711 Eigenvalues --- 0.04252 0.04478 0.04624 0.04843 0.04889 Eigenvalues --- 0.04941 0.05010 0.05486 0.06542 0.06946 Eigenvalues --- 0.07469 0.07569 0.07740 0.07809 0.08289 Eigenvalues --- 0.08389 0.08812 0.09081 0.09849 0.10131 Eigenvalues --- 0.11741 0.12148 0.12370 0.14942 0.16000 Eigenvalues --- 0.16847 0.18518 0.20474 0.23426 0.24224 Eigenvalues --- 0.25535 0.25595 0.27280 0.27634 0.28068 Eigenvalues --- 0.30093 0.32524 0.32905 0.33014 0.33074 Eigenvalues --- 0.33179 0.33195 0.33353 0.33380 0.33765 Eigenvalues --- 0.34048 0.35473 0.35889 0.36214 0.36461 Eigenvalues --- 0.37857 0.39017 0.51520 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.12739235D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08161 -0.08161 Iteration 1 RMS(Cart)= 0.00555699 RMS(Int)= 0.00002269 Iteration 2 RMS(Cart)= 0.00002677 RMS(Int)= 0.00000503 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85796 -0.00049 -0.00016 -0.00167 -0.00183 2.85613 R2 2.94191 0.00044 -0.00002 0.00165 0.00163 2.94354 R3 2.06576 0.00047 -0.00002 0.00121 0.00118 2.06695 R4 2.92432 0.00080 -0.00006 0.00315 0.00310 2.92741 R5 2.52885 0.00034 0.00036 0.00042 0.00078 2.52963 R6 2.05453 -0.00037 0.00010 -0.00091 -0.00081 2.05372 R7 2.85796 -0.00049 -0.00016 -0.00167 -0.00183 2.85613 R8 2.05453 -0.00037 0.00010 -0.00091 -0.00081 2.05372 R9 2.94191 0.00044 -0.00002 0.00165 0.00163 2.94354 R10 2.06576 0.00047 -0.00002 0.00121 0.00118 2.06695 R11 2.92432 0.00080 -0.00006 0.00315 0.00310 2.92741 R12 2.94180 -0.00027 0.00041 -0.00137 -0.00095 2.94085 R13 2.07349 0.00013 -0.00009 0.00033 0.00024 2.07373 R14 2.06644 0.00040 -0.00024 0.00114 0.00090 2.06734 R15 2.06644 0.00040 -0.00024 0.00114 0.00090 2.06734 R16 2.07349 0.00013 -0.00009 0.00033 0.00024 2.07373 R17 2.69764 -0.00075 -0.00127 -0.00195 -0.00322 2.69443 R18 2.93179 0.00064 0.00021 0.00274 0.00294 2.93473 R19 2.07116 0.00056 0.00008 0.00156 0.00164 2.07280 R20 2.67207 -0.00007 -0.00123 -0.00033 -0.00156 2.67052 R21 2.07533 0.00077 0.00058 0.00218 0.00276 2.07810 R22 2.06993 0.00072 0.00040 0.00205 0.00245 2.07238 R23 2.67207 -0.00007 -0.00123 -0.00033 -0.00156 2.67052 R24 2.07116 0.00056 0.00008 0.00156 0.00164 2.07280 R25 2.69764 -0.00075 -0.00127 -0.00195 -0.00322 2.69443 A1 1.88853 -0.00016 0.00018 -0.00047 -0.00029 1.88823 A2 1.96458 0.00001 0.00026 -0.00039 -0.00013 1.96445 A3 1.90094 0.00009 -0.00009 0.00039 0.00030 1.90124 A4 1.93878 0.00006 -0.00001 -0.00021 -0.00022 1.93856 A5 1.85049 0.00010 -0.00054 0.00116 0.00062 1.85111 A6 1.91658 -0.00009 0.00015 -0.00037 -0.00022 1.91636 A7 1.99698 0.00007 0.00015 0.00007 0.00022 1.99719 A8 2.11821 0.00021 0.00090 0.00175 0.00265 2.12085 A9 2.16800 -0.00029 -0.00104 -0.00182 -0.00286 2.16514 A10 1.99698 0.00007 0.00015 0.00007 0.00022 1.99719 A11 2.16800 -0.00029 -0.00104 -0.00182 -0.00286 2.16514 A12 2.11821 0.00021 0.00090 0.00175 0.00265 2.12085 A13 1.88852 -0.00016 0.00018 -0.00047 -0.00029 1.88823 A14 1.96458 0.00001 0.00026 -0.00039 -0.00013 1.96445 A15 1.90094 0.00009 -0.00009 0.00039 0.00030 1.90124 A16 1.93878 0.00006 -0.00001 -0.00022 -0.00022 1.93856 A17 1.85049 0.00010 -0.00054 0.00116 0.00062 1.85111 A18 1.91658 -0.00009 0.00015 -0.00037 -0.00022 1.91636 A19 1.90860 0.00005 0.00011 -0.00006 0.00005 1.90865 A20 1.91156 0.00001 -0.00031 0.00052 0.00021 1.91177 A21 1.90492 0.00015 -0.00027 0.00207 0.00180 1.90672 A22 1.93524 -0.00003 -0.00009 -0.00095 -0.00105 1.93419 A23 1.93867 -0.00022 0.00009 -0.00194 -0.00184 1.93682 A24 1.86419 0.00004 0.00048 0.00044 0.00092 1.86510 A25 1.90860 0.00005 0.00011 -0.00006 0.00004 1.90865 A26 1.90493 0.00015 -0.00027 0.00207 0.00179 1.90672 A27 1.91156 0.00001 -0.00031 0.00052 0.00021 1.91177 A28 1.93867 -0.00022 0.00009 -0.00194 -0.00185 1.93682 A29 1.93524 -0.00003 -0.00009 -0.00095 -0.00104 1.93419 A30 1.86418 0.00004 0.00048 0.00044 0.00092 1.86510 A31 1.98574 0.00042 0.00005 0.00308 0.00313 1.98887 A32 1.91253 -0.00016 0.00015 -0.00099 -0.00084 1.91169 A33 1.90755 0.00001 -0.00057 0.00030 -0.00028 1.90727 A34 1.83174 -0.00025 -0.00020 -0.00076 -0.00097 1.83077 A35 1.87035 -0.00009 0.00118 -0.00089 0.00030 1.87064 A36 1.95578 0.00006 -0.00060 -0.00075 -0.00135 1.95443 A37 1.89179 0.00060 0.00017 0.00420 0.00434 1.89613 A38 1.92934 0.00011 0.00043 0.00013 0.00057 1.92991 A39 1.89798 0.00025 0.00073 0.00115 0.00188 1.89986 A40 1.88510 -0.00059 0.00033 -0.00109 -0.00079 1.88431 A41 1.92319 -0.00014 -0.00256 -0.00142 -0.00397 1.91921 A42 1.92934 0.00011 0.00043 0.00013 0.00057 1.92991 A43 1.89799 0.00025 0.00073 0.00115 0.00188 1.89986 A44 1.91253 -0.00016 0.00015 -0.00099 -0.00084 1.91169 A45 1.90755 0.00001 -0.00057 0.00030 -0.00028 1.90727 A46 1.98573 0.00042 0.00005 0.00308 0.00313 1.98886 A47 1.95578 0.00006 -0.00060 -0.00075 -0.00135 1.95443 A48 1.83174 -0.00025 -0.00020 -0.00076 -0.00097 1.83077 A49 1.87035 -0.00009 0.00118 -0.00089 0.00029 1.87064 A50 1.89179 0.00060 0.00017 0.00420 0.00434 1.89613 D1 1.00929 0.00000 -0.00037 0.00038 0.00002 1.00930 D2 -2.13114 0.00001 -0.00044 -0.00079 -0.00123 -2.13237 D3 -3.12466 -0.00003 -0.00008 -0.00049 -0.00056 -3.12522 D4 0.01810 -0.00002 -0.00015 -0.00166 -0.00181 0.01629 D5 -0.99484 -0.00008 0.00022 -0.00094 -0.00072 -0.99556 D6 2.14792 -0.00007 0.00015 -0.00211 -0.00197 2.14595 D7 -0.95602 0.00002 0.00037 -0.00027 0.00010 -0.95592 D8 1.16800 -0.00012 0.00038 -0.00139 -0.00102 1.16698 D9 -3.07998 0.00002 0.00062 0.00061 0.00123 -3.07875 D10 -3.12081 0.00008 -0.00008 0.00069 0.00061 -3.12020 D11 -0.99680 -0.00006 -0.00007 -0.00043 -0.00050 -0.99730 D12 1.03841 0.00008 0.00017 0.00157 0.00174 1.04016 D13 1.08100 0.00010 0.00007 0.00055 0.00062 1.08162 D14 -3.07817 -0.00003 0.00008 -0.00057 -0.00050 -3.07866 D15 -1.04296 0.00010 0.00032 0.00143 0.00175 -1.04121 D16 0.94506 -0.00005 -0.00022 0.00031 0.00009 0.94515 D17 3.09443 -0.00006 -0.00124 -0.00107 -0.00231 3.09212 D18 -1.09913 0.00010 -0.00011 0.00002 -0.00008 -1.09921 D19 -1.08360 0.00004 -0.00010 0.00006 -0.00004 -1.08364 D20 1.06578 0.00002 -0.00112 -0.00132 -0.00244 1.06334 D21 -3.12778 0.00019 0.00001 -0.00023 -0.00021 -3.12799 D22 3.10369 -0.00004 0.00014 -0.00016 -0.00002 3.10367 D23 -1.03012 -0.00005 -0.00088 -0.00154 -0.00242 -1.03254 D24 1.05950 0.00012 0.00026 -0.00045 -0.00019 1.05931 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14038 0.00001 -0.00008 -0.00121 -0.00129 3.14151 D27 3.14038 -0.00001 0.00008 0.00121 0.00129 -3.14151 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -1.00929 0.00000 0.00037 -0.00038 -0.00001 -1.00930 D30 3.12466 0.00003 0.00008 0.00049 0.00056 3.12522 D31 0.99484 0.00008 -0.00022 0.00094 0.00072 0.99556 D32 2.13113 -0.00001 0.00044 0.00079 0.00124 2.13237 D33 -0.01811 0.00002 0.00015 0.00166 0.00181 -0.01629 D34 -2.14792 0.00007 -0.00015 0.00212 0.00197 -2.14596 D35 0.95604 -0.00002 -0.00037 0.00026 -0.00011 0.95593 D36 3.08000 -0.00002 -0.00062 -0.00062 -0.00124 3.07876 D37 -1.16797 0.00012 -0.00038 0.00138 0.00101 -1.16697 D38 3.12083 -0.00008 0.00008 -0.00070 -0.00062 3.12021 D39 -1.03839 -0.00008 -0.00017 -0.00158 -0.00175 -1.04014 D40 0.99682 0.00006 0.00007 0.00043 0.00049 0.99731 D41 -1.08099 -0.00010 -0.00007 -0.00056 -0.00063 -1.08161 D42 1.04298 -0.00010 -0.00032 -0.00144 -0.00176 1.04122 D43 3.07819 0.00003 -0.00008 0.00056 0.00049 3.07867 D44 1.09915 -0.00010 0.00010 -0.00003 0.00007 1.09922 D45 -0.94503 0.00005 0.00022 -0.00032 -0.00010 -0.94513 D46 -3.09441 0.00006 0.00124 0.00106 0.00230 -3.09210 D47 3.12781 -0.00019 -0.00002 0.00022 0.00020 3.12800 D48 1.08362 -0.00004 0.00010 -0.00007 0.00003 1.08365 D49 -1.06576 -0.00002 0.00112 0.00131 0.00243 -1.06332 D50 -1.05948 -0.00012 -0.00026 0.00044 0.00018 -1.05930 D51 -3.10367 0.00004 -0.00014 0.00015 0.00001 -3.10366 D52 1.03014 0.00005 0.00088 0.00153 0.00241 1.03256 D53 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D54 -2.10356 -0.00009 0.00021 -0.00130 -0.00109 -2.10464 D55 2.10960 0.00003 -0.00038 0.00001 -0.00037 2.10923 D56 -2.10964 -0.00002 0.00038 0.00000 0.00039 -2.10925 D57 2.07001 -0.00011 0.00059 -0.00130 -0.00071 2.06930 D58 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D59 2.10352 0.00009 -0.00021 0.00131 0.00110 2.10462 D60 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D61 -2.07005 0.00011 -0.00059 0.00132 0.00072 -2.06932 D62 -1.85025 0.00005 -0.00044 -0.00706 -0.00750 -1.85776 D63 0.24029 -0.00007 -0.00036 -0.00705 -0.00742 0.23287 D64 2.32236 -0.00016 -0.00058 -0.00873 -0.00932 2.31305 D65 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D66 -2.12063 0.00005 0.00102 0.00082 0.00184 -2.11879 D67 2.13866 0.00027 0.00003 0.00269 0.00271 2.14137 D68 -2.13870 -0.00027 -0.00002 -0.00267 -0.00270 -2.14140 D69 2.02387 -0.00022 0.00100 -0.00186 -0.00087 2.02301 D70 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D71 2.12059 -0.00005 -0.00102 -0.00080 -0.00182 2.11877 D72 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D73 -2.02392 0.00022 -0.00099 0.00188 0.00088 -2.02304 D74 1.71089 0.00009 0.00149 0.01201 0.01350 1.72439 D75 -2.45885 0.00015 -0.00093 0.01108 0.01015 -2.44870 D76 -0.40193 0.00026 0.00050 0.01246 0.01296 -0.38897 D77 0.40191 -0.00026 -0.00050 -0.01246 -0.01296 0.38896 D78 -1.71091 -0.00009 -0.00149 -0.01201 -0.01350 -1.72440 D79 2.45883 -0.00015 0.00093 -0.01107 -0.01014 2.44869 D80 1.85029 -0.00005 0.00044 0.00705 0.00749 1.85778 D81 -0.24025 0.00007 0.00036 0.00704 0.00741 -0.23284 D82 -2.32232 0.00016 0.00058 0.00872 0.00931 -2.31302 Item Value Threshold Converged? Maximum Force 0.000799 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.043962 0.001800 NO RMS Displacement 0.005556 0.001200 NO Predicted change in Energy=-2.950088D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.772944 -1.294377 0.110330 2 6 0 0.675632 -0.669436 1.483029 3 6 0 0.675541 0.669185 1.483182 4 6 0 0.772770 1.294452 0.110625 5 6 0 2.076619 0.778318 -0.567510 6 6 0 2.076720 -0.777913 -0.567695 7 1 0 0.753997 -2.387453 0.144700 8 1 0 0.611952 -1.278101 2.381119 9 1 0 0.611778 1.277636 2.381411 10 1 0 0.753675 2.387518 0.145245 11 1 0 2.136947 1.168502 -1.591395 12 1 0 2.943655 -1.169468 -0.027397 13 1 0 2.137087 -1.167846 -1.591672 14 1 0 2.943497 1.169858 -0.027110 15 6 0 -0.397951 0.776555 -0.761709 16 8 0 -1.687621 1.142939 -0.276426 17 6 0 -2.300738 -0.000174 0.284332 18 6 0 -0.397851 -0.776438 -0.761879 19 1 0 -0.304179 1.187228 -1.774475 20 1 0 -2.190625 -0.000278 1.378486 21 1 0 -3.363812 -0.000217 0.015017 22 1 0 -0.304041 -1.186876 -1.774737 23 8 0 -1.687467 -1.143093 -0.276655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511398 0.000000 3 C 2.397872 1.338622 0.000000 4 C 2.588830 2.397872 1.511398 0.000000 5 C 2.540689 2.874625 2.486015 1.557654 0.000000 6 C 1.557654 2.486018 2.874629 2.540689 1.556230 7 H 1.093781 2.179185 3.337773 3.682111 3.504095 8 H 2.276547 1.086781 2.145287 3.434972 3.881820 9 H 3.434972 2.145287 1.086781 2.276548 3.330348 10 H 3.682111 3.337773 2.179186 1.093781 2.201756 11 H 3.289702 3.868532 3.440646 2.184883 1.097370 12 H 2.178659 2.770441 3.287375 3.286745 2.199396 13 H 2.184881 3.440647 3.868531 3.289695 2.200027 14 H 3.286737 3.287359 2.770429 2.178657 1.093989 15 C 2.533813 2.877903 2.490672 1.549120 2.482179 16 O 3.484892 3.459097 2.984158 2.495254 3.793044 17 C 3.339575 3.277738 3.277730 3.339563 4.526913 18 C 1.549120 2.490669 2.877898 2.533813 2.928831 19 H 3.297127 3.875380 3.441010 2.173688 2.700403 20 H 3.473566 2.945188 2.945174 3.473544 4.754208 21 H 4.335514 4.349715 4.349710 4.335507 5.526640 22 H 2.173691 3.441010 3.875381 3.297136 3.314654 23 O 2.495249 2.984138 3.459073 3.484879 4.236126 6 7 8 9 10 6 C 0.000000 7 H 2.201755 0.000000 8 H 3.330351 2.500482 0.000000 9 H 3.881824 4.296042 2.555737 0.000000 10 H 3.504095 4.774972 4.296043 2.500482 0.000000 11 H 2.200027 4.191825 4.908395 4.256904 2.532856 12 H 1.093989 2.511515 3.354040 4.150701 4.180666 13 H 1.097370 2.532858 4.256907 4.908395 4.191817 14 H 2.199396 4.180657 4.150683 3.354027 2.511518 15 C 2.928824 3.487049 3.888301 3.339137 2.178075 16 O 4.236127 4.313063 4.267554 3.517027 2.772492 17 C 4.526916 3.879433 3.809642 3.809631 3.879415 18 C 2.482180 2.178075 3.339133 3.888296 3.487048 19 H 3.314631 4.193008 4.917937 4.256588 2.499016 20 H 4.754216 3.986431 3.239220 3.239195 3.986397 21 H 5.526640 4.761518 4.799804 4.799796 4.761506 22 H 2.700413 2.499014 4.256584 4.917938 4.193017 23 O 3.793042 2.772493 3.517004 4.267525 4.313049 11 12 13 14 15 11 H 0.000000 12 H 2.926256 0.000000 13 H 2.336348 1.759974 0.000000 14 H 1.759975 2.339326 2.926262 0.000000 15 C 2.695868 3.936058 3.300902 3.443776 0.000000 16 O 4.044393 5.182466 4.658111 4.637902 1.425828 17 C 4.957540 5.382200 4.957534 5.382190 2.306103 18 C 3.300923 3.443777 2.695862 3.936059 1.552993 19 H 2.448054 4.376611 3.396995 3.687952 1.096877 20 H 5.377185 5.450169 5.377188 5.450149 2.897859 21 H 5.848488 6.415066 5.848478 6.415059 3.162754 22 H 3.397034 3.687958 2.448057 4.376631 2.211358 23 O 4.658128 4.637900 4.044391 5.182455 2.362876 16 17 18 19 20 16 O 0.000000 17 C 1.413177 0.000000 18 C 2.362875 2.306105 0.000000 19 H 2.039614 3.104007 2.211359 0.000000 20 H 2.073328 1.099681 2.897866 3.861349 0.000000 21 H 2.049722 1.096657 3.162753 3.738136 1.798726 22 H 3.096331 3.104001 1.096878 2.374104 3.861351 23 O 2.286032 1.413177 1.425829 3.096345 2.073327 21 22 23 21 H 0.000000 22 H 3.738124 0.000000 23 O 2.049724 2.039617 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730997 -1.294416 0.107601 2 6 0 0.636560 -0.669329 1.480435 3 6 0 0.636553 0.669293 1.480451 4 6 0 0.730986 1.294414 0.107632 5 6 0 2.033399 0.778128 -0.573143 6 6 0 2.033402 -0.778103 -0.573168 7 1 0 0.712051 -2.387487 0.142122 8 1 0 0.574697 -1.277897 2.378717 9 1 0 0.574685 1.277840 2.378747 10 1 0 0.712032 2.387484 0.142179 11 1 0 2.091636 1.168203 -1.597190 12 1 0 2.901426 -1.169658 -0.034622 13 1 0 2.091629 -1.168145 -1.597228 14 1 0 2.901416 1.169668 -0.034574 15 6 0 -0.441567 0.776502 -0.762229 16 8 0 -1.730209 1.143016 -0.274320 17 6 0 -2.342238 -0.000001 0.287821 18 6 0 -0.441566 -0.776492 -0.762240 19 1 0 -0.349862 1.187065 -1.775229 20 1 0 -2.229865 0.000001 1.381745 21 1 0 -3.405866 -0.000004 0.020702 22 1 0 -0.349874 -1.187039 -1.775248 23 8 0 -1.730199 -1.143016 -0.274315 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401510 1.1612344 1.0588950 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 674.8146417691 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= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_Product_B3yLM_ENDO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000637 0.000000 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585701504 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0092 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 0.000093582 -0.000005630 0.000335717 2 6 -0.000122429 -0.000151740 -0.000075522 3 6 -0.000122549 0.000151762 -0.000075518 4 6 0.000093614 0.000005654 0.000335727 5 6 -0.000245487 -0.000130230 -0.000055575 6 6 -0.000245517 0.000130213 -0.000055705 7 1 0.000004949 -0.000091488 -0.000028717 8 1 0.000001653 0.000024978 -0.000073188 9 1 0.000001639 -0.000024970 -0.000073202 10 1 0.000004983 0.000091483 -0.000028672 11 1 0.000034515 0.000047458 -0.000021960 12 1 0.000016100 -0.000070482 0.000043770 13 1 0.000034598 -0.000047409 -0.000021951 14 1 0.000016144 0.000070476 0.000043687 15 6 -0.000250468 0.000268331 -0.000230452 16 8 0.000524114 0.000179662 0.000149378 17 6 -0.000246887 -0.000000117 0.000247131 18 6 -0.000250542 -0.000268411 -0.000230244 19 1 -0.000013639 0.000033051 -0.000066893 20 1 0.000110179 0.000000050 0.000057579 21 1 0.000051077 -0.000000040 -0.000257498 22 1 -0.000013586 -0.000033137 -0.000066812 23 8 0.000523958 -0.000179464 0.000148921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000524114 RMS 0.000161309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000385217 RMS 0.000086302 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.94D-05 DEPred=-2.95D-05 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 4.04D-02 DXNew= 8.4853D-01 1.2130D-01 Trust test= 9.96D-01 RLast= 4.04D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01053 0.01165 0.01621 Eigenvalues --- 0.01840 0.01966 0.03031 0.03159 0.03711 Eigenvalues --- 0.04257 0.04479 0.04605 0.04831 0.04887 Eigenvalues --- 0.04944 0.05002 0.05534 0.06534 0.06855 Eigenvalues --- 0.07466 0.07565 0.07737 0.07818 0.08201 Eigenvalues --- 0.08376 0.08838 0.09659 0.10132 0.10208 Eigenvalues --- 0.11743 0.12147 0.12391 0.15062 0.16000 Eigenvalues --- 0.16865 0.18519 0.21653 0.23568 0.24233 Eigenvalues --- 0.25341 0.25535 0.27275 0.28069 0.28763 Eigenvalues --- 0.29800 0.32438 0.32905 0.33014 0.33071 Eigenvalues --- 0.33193 0.33195 0.33342 0.33380 0.33700 Eigenvalues --- 0.33876 0.34851 0.35908 0.36214 0.36232 Eigenvalues --- 0.37164 0.39043 0.51347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.85941704D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98701 0.03288 -0.01989 Iteration 1 RMS(Cart)= 0.00121192 RMS(Int)= 0.00000199 Iteration 2 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85613 -0.00012 -0.00002 -0.00063 -0.00065 2.85548 R2 2.94354 -0.00012 -0.00003 -0.00027 -0.00029 2.94324 R3 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R4 2.92741 -0.00010 -0.00005 0.00024 0.00019 2.92760 R5 2.52963 0.00014 0.00008 0.00020 0.00028 2.52991 R6 2.05372 -0.00007 0.00004 -0.00029 -0.00025 2.05347 R7 2.85613 -0.00012 -0.00002 -0.00063 -0.00065 2.85548 R8 2.05372 -0.00007 0.00004 -0.00029 -0.00025 2.05347 R9 2.94354 -0.00012 -0.00003 -0.00027 -0.00029 2.94324 R10 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R11 2.92741 -0.00010 -0.00005 0.00024 0.00019 2.92760 R12 2.94085 0.00008 0.00011 -0.00031 -0.00019 2.94065 R13 2.07373 0.00004 -0.00003 0.00014 0.00012 2.07384 R14 2.06734 0.00006 -0.00007 0.00030 0.00023 2.06757 R15 2.06734 0.00006 -0.00007 0.00030 0.00023 2.06757 R16 2.07373 0.00004 -0.00003 0.00014 0.00012 2.07384 R17 2.69443 -0.00039 -0.00027 -0.00112 -0.00138 2.69304 R18 2.93473 0.00025 0.00001 0.00176 0.00177 2.93650 R19 2.07280 0.00007 0.00000 0.00036 0.00035 2.07315 R20 2.67052 0.00020 -0.00028 0.00042 0.00014 2.67065 R21 2.07810 0.00007 0.00011 0.00041 0.00052 2.07861 R22 2.07238 0.00001 0.00006 0.00025 0.00032 2.07270 R23 2.67052 0.00020 -0.00028 0.00042 0.00014 2.67065 R24 2.07280 0.00007 0.00000 0.00036 0.00035 2.07315 R25 2.69443 -0.00039 -0.00027 -0.00112 -0.00139 2.69304 A1 1.88823 0.00005 0.00005 0.00069 0.00073 1.88897 A2 1.96445 0.00001 0.00007 0.00028 0.00034 1.96479 A3 1.90124 -0.00006 -0.00003 -0.00080 -0.00082 1.90041 A4 1.93856 0.00003 0.00000 -0.00001 -0.00001 1.93855 A5 1.85111 -0.00006 -0.00014 -0.00010 -0.00024 1.85087 A6 1.91636 0.00002 0.00004 -0.00009 -0.00005 1.91631 A7 1.99719 0.00003 0.00003 0.00020 0.00023 1.99742 A8 2.12085 -0.00003 0.00018 0.00003 0.00022 2.12107 A9 2.16514 0.00001 -0.00022 -0.00023 -0.00045 2.16469 A10 1.99719 0.00003 0.00003 0.00020 0.00023 1.99742 A11 2.16514 0.00001 -0.00022 -0.00023 -0.00045 2.16469 A12 2.12085 -0.00003 0.00018 0.00003 0.00022 2.12107 A13 1.88823 0.00005 0.00005 0.00069 0.00073 1.88897 A14 1.96445 0.00001 0.00007 0.00028 0.00034 1.96479 A15 1.90124 -0.00006 -0.00003 -0.00080 -0.00082 1.90042 A16 1.93856 0.00003 0.00000 -0.00001 -0.00001 1.93855 A17 1.85111 -0.00006 -0.00014 -0.00010 -0.00024 1.85087 A18 1.91636 0.00002 0.00004 -0.00009 -0.00005 1.91631 A19 1.90865 0.00003 0.00003 0.00022 0.00024 1.90889 A20 1.91177 0.00000 -0.00008 0.00021 0.00013 1.91190 A21 1.90672 -0.00006 -0.00009 -0.00032 -0.00041 1.90631 A22 1.93419 0.00003 -0.00001 0.00022 0.00021 1.93440 A23 1.93682 0.00000 0.00005 -0.00008 -0.00004 1.93679 A24 1.86510 -0.00001 0.00010 -0.00026 -0.00015 1.86495 A25 1.90865 0.00003 0.00003 0.00022 0.00024 1.90889 A26 1.90672 -0.00006 -0.00009 -0.00032 -0.00041 1.90631 A27 1.91177 0.00000 -0.00008 0.00021 0.00013 1.91190 A28 1.93682 0.00000 0.00005 -0.00008 -0.00004 1.93679 A29 1.93419 0.00003 -0.00001 0.00022 0.00021 1.93440 A30 1.86510 -0.00001 0.00010 -0.00026 -0.00015 1.86495 A31 1.98887 -0.00023 -0.00003 -0.00200 -0.00203 1.98684 A32 1.91169 0.00000 0.00005 -0.00022 -0.00017 1.91152 A33 1.90727 0.00009 -0.00013 0.00089 0.00076 1.90802 A34 1.83077 0.00008 -0.00004 0.00005 0.00002 1.83079 A35 1.87064 0.00007 0.00028 0.00065 0.00093 1.87158 A36 1.95443 -0.00002 -0.00013 0.00060 0.00047 1.95490 A37 1.89613 -0.00011 -0.00002 0.00090 0.00088 1.89701 A38 1.92991 -0.00005 0.00010 -0.00015 -0.00005 1.92986 A39 1.89986 -0.00008 0.00015 -0.00082 -0.00066 1.89920 A40 1.88431 0.00009 0.00009 0.00050 0.00059 1.88490 A41 1.91921 0.00018 -0.00057 0.00138 0.00081 1.92002 A42 1.92991 -0.00005 0.00010 -0.00015 -0.00005 1.92986 A43 1.89986 -0.00008 0.00015 -0.00082 -0.00066 1.89920 A44 1.91169 0.00000 0.00005 -0.00022 -0.00017 1.91152 A45 1.90727 0.00009 -0.00013 0.00089 0.00075 1.90803 A46 1.98886 -0.00023 -0.00003 -0.00200 -0.00202 1.98684 A47 1.95443 -0.00002 -0.00013 0.00060 0.00047 1.95490 A48 1.83077 0.00008 -0.00004 0.00005 0.00002 1.83079 A49 1.87064 0.00007 0.00028 0.00065 0.00093 1.87158 A50 1.89613 -0.00011 -0.00002 0.00090 0.00088 1.89701 D1 1.00930 -0.00010 -0.00009 -0.00092 -0.00101 1.00829 D2 -2.13237 -0.00006 -0.00009 -0.00091 -0.00100 -2.13337 D3 -3.12522 -0.00001 -0.00001 -0.00026 -0.00028 -3.12550 D4 0.01629 0.00002 -0.00001 -0.00025 -0.00026 0.01603 D5 -0.99556 -0.00003 0.00006 -0.00075 -0.00069 -0.99625 D6 2.14595 0.00001 0.00006 -0.00074 -0.00068 2.14528 D7 -0.95592 0.00009 0.00009 0.00084 0.00093 -0.95499 D8 1.16698 0.00008 0.00010 0.00067 0.00077 1.16776 D9 -3.07875 0.00003 0.00013 0.00030 0.00043 -3.07831 D10 -3.12020 0.00002 -0.00003 0.00003 0.00000 -3.12020 D11 -0.99730 0.00000 -0.00001 -0.00014 -0.00015 -0.99745 D12 1.04016 -0.00004 0.00002 -0.00051 -0.00050 1.03966 D13 1.08162 0.00002 0.00001 0.00020 0.00021 1.08183 D14 -3.07866 0.00000 0.00003 0.00003 0.00006 -3.07861 D15 -1.04121 -0.00004 0.00005 -0.00034 -0.00029 -1.04149 D16 0.94515 0.00001 -0.00005 0.00044 0.00039 0.94553 D17 3.09212 0.00004 -0.00027 0.00162 0.00135 3.09347 D18 -1.09921 0.00005 -0.00002 0.00177 0.00175 -1.09746 D19 -1.08364 0.00001 -0.00002 0.00008 0.00006 -1.08358 D20 1.06334 0.00004 -0.00024 0.00127 0.00103 1.06436 D21 -3.12799 0.00005 0.00001 0.00142 0.00142 -3.12657 D22 3.10367 0.00000 0.00003 0.00020 0.00024 3.10391 D23 -1.03254 0.00003 -0.00018 0.00139 0.00120 -1.03134 D24 1.05931 0.00004 0.00006 0.00154 0.00160 1.06092 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14151 0.00003 0.00000 0.00001 0.00001 3.14152 D27 -3.14151 -0.00003 0.00000 -0.00001 -0.00001 -3.14152 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -1.00930 0.00010 0.00009 0.00092 0.00101 -1.00829 D30 3.12522 0.00001 0.00001 0.00026 0.00028 3.12550 D31 0.99556 0.00003 -0.00006 0.00075 0.00069 0.99625 D32 2.13237 0.00006 0.00009 0.00091 0.00100 2.13337 D33 -0.01629 -0.00002 0.00001 0.00025 0.00027 -0.01603 D34 -2.14596 -0.00001 -0.00006 0.00074 0.00068 -2.14528 D35 0.95593 -0.00009 -0.00009 -0.00084 -0.00093 0.95500 D36 3.07876 -0.00003 -0.00013 -0.00030 -0.00044 3.07832 D37 -1.16697 -0.00008 -0.00011 -0.00068 -0.00078 -1.16775 D38 3.12021 -0.00002 0.00003 -0.00003 0.00000 3.12021 D39 -1.04014 0.00004 -0.00002 0.00051 0.00049 -1.03965 D40 0.99731 0.00000 0.00001 0.00014 0.00015 0.99746 D41 -1.08161 -0.00002 -0.00001 -0.00020 -0.00021 -1.08183 D42 1.04122 0.00004 -0.00005 0.00034 0.00028 1.04150 D43 3.07867 0.00000 -0.00003 -0.00004 -0.00006 3.07861 D44 1.09922 -0.00005 0.00002 -0.00178 -0.00175 1.09747 D45 -0.94513 -0.00001 0.00005 -0.00045 -0.00039 -0.94552 D46 -3.09210 -0.00004 0.00027 -0.00163 -0.00136 -3.09346 D47 3.12800 -0.00005 -0.00001 -0.00142 -0.00143 3.12658 D48 1.08365 -0.00001 0.00002 -0.00009 -0.00007 1.08358 D49 -1.06332 -0.00004 0.00024 -0.00127 -0.00103 -1.06435 D50 -1.05930 -0.00004 -0.00007 -0.00154 -0.00161 -1.06091 D51 -3.10366 0.00000 -0.00003 -0.00021 -0.00024 -3.10390 D52 1.03256 -0.00003 0.00018 -0.00139 -0.00121 1.03135 D53 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10464 0.00005 0.00007 0.00031 0.00038 -2.10426 D55 2.10923 0.00004 -0.00009 0.00055 0.00046 2.10969 D56 -2.10925 -0.00004 0.00009 -0.00054 -0.00045 -2.10970 D57 2.06930 0.00001 0.00015 -0.00023 -0.00007 2.06922 D58 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D59 2.10462 -0.00005 -0.00007 -0.00030 -0.00037 2.10425 D60 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D61 -2.06932 -0.00001 -0.00015 0.00024 0.00008 -2.06924 D62 -1.85776 0.00004 -0.00001 -0.00180 -0.00181 -1.85957 D63 0.23287 -0.00004 0.00001 -0.00315 -0.00315 0.22972 D64 2.31305 0.00001 -0.00002 -0.00213 -0.00215 2.31090 D65 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D66 -2.11879 -0.00010 0.00023 -0.00137 -0.00114 -2.11994 D67 2.14137 -0.00022 -0.00003 -0.00246 -0.00249 2.13888 D68 -2.14140 0.00022 0.00003 0.00247 0.00250 -2.13890 D69 2.02301 0.00012 0.00025 0.00110 0.00135 2.02436 D70 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D71 2.11877 0.00010 -0.00023 0.00138 0.00115 2.11992 D72 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D73 -2.02304 -0.00012 -0.00025 -0.00109 -0.00134 -2.02438 D74 1.72439 0.00001 0.00019 0.00536 0.00554 1.72993 D75 -2.44870 0.00015 -0.00036 0.00645 0.00609 -2.44261 D76 -0.38897 0.00005 -0.00005 0.00531 0.00527 -0.38370 D77 0.38896 -0.00005 0.00005 -0.00531 -0.00526 0.38370 D78 -1.72440 -0.00001 -0.00019 -0.00535 -0.00554 -1.72994 D79 2.44869 -0.00015 0.00036 -0.00644 -0.00609 2.44260 D80 1.85778 -0.00004 0.00001 0.00179 0.00180 1.85958 D81 -0.23284 0.00004 -0.00001 0.00315 0.00314 -0.22971 D82 -2.31302 -0.00001 0.00002 0.00212 0.00214 -2.31088 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.005543 0.001800 NO RMS Displacement 0.001212 0.001200 NO Predicted change in Energy=-4.770026D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.773362 -1.294627 0.110236 2 6 0 0.674732 -0.669509 1.482385 3 6 0 0.674643 0.669259 1.482538 4 6 0 0.773191 1.294703 0.110531 5 6 0 2.076590 0.778266 -0.567881 6 6 0 2.076691 -0.777862 -0.568062 7 1 0 0.754665 -2.387882 0.144493 8 1 0 0.610166 -1.277693 2.380576 9 1 0 0.609995 1.277230 2.380867 10 1 0 0.754349 2.387949 0.145037 11 1 0 2.137063 1.168685 -1.591732 12 1 0 2.943698 -1.169422 -0.027633 13 1 0 2.137208 -1.168035 -1.592004 14 1 0 2.943543 1.169812 -0.027355 15 6 0 -0.397729 0.777025 -0.761841 16 8 0 -1.685485 1.143241 -0.273510 17 6 0 -2.299899 -0.000176 0.285386 18 6 0 -0.397629 -0.776904 -0.762013 19 1 0 -0.305185 1.188247 -1.774700 20 1 0 -2.192936 -0.000285 1.380128 21 1 0 -3.362127 -0.000217 0.012083 22 1 0 -0.305042 -1.187889 -1.774965 23 8 0 -1.685333 -1.143395 -0.273750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511057 0.000000 3 C 2.397875 1.338768 0.000000 4 C 2.589330 2.397875 1.511057 0.000000 5 C 2.540694 2.874864 2.486273 1.557498 0.000000 6 C 1.557498 2.486274 2.874866 2.540694 1.556127 7 H 1.093952 2.179255 3.338096 3.682789 3.504205 8 H 2.276260 1.086648 2.145053 3.434662 3.882108 9 H 3.434662 2.145053 1.086648 2.276260 3.330913 10 H 3.682789 3.338096 2.179255 1.093952 2.201738 11 H 3.290027 3.868793 3.440819 2.184886 1.097431 12 H 2.178312 2.770970 3.287853 3.286656 2.199371 13 H 2.184885 3.440819 3.868793 3.290023 2.200134 14 H 3.286651 3.287844 2.770963 2.178311 1.094113 15 C 2.534504 2.877357 2.489745 1.549218 2.481910 16 O 3.483732 3.455410 2.979692 2.493093 3.791183 17 C 3.339344 3.275553 3.275548 3.339337 4.526334 18 C 1.549218 2.489742 2.877354 2.534504 2.928822 19 H 3.298622 3.875577 3.440786 2.174471 2.701361 20 H 3.476618 2.946496 2.946487 3.476604 4.757072 21 H 4.334444 4.348100 4.348097 4.334439 5.524675 22 H 2.174472 3.440785 3.875578 3.298628 3.315869 23 O 2.493090 2.979679 3.455394 3.483724 4.234543 6 7 8 9 10 6 C 0.000000 7 H 2.201738 0.000000 8 H 3.330914 2.500693 0.000000 9 H 3.882110 4.295969 2.554923 0.000000 10 H 3.504205 4.775831 4.295969 2.500694 0.000000 11 H 2.200134 4.192216 4.908707 4.257377 2.532759 12 H 1.094113 2.511203 3.355081 4.151283 4.180664 13 H 1.097431 2.532760 4.257379 4.908707 4.192211 14 H 2.199370 4.180659 4.151272 3.355073 2.511204 15 C 2.928818 3.487992 3.887479 3.338012 2.178253 16 O 4.234544 4.312527 4.263227 3.511823 2.770788 17 C 4.526335 3.879608 3.806619 3.806611 3.879597 18 C 2.481910 2.178253 3.338009 3.887476 3.487992 19 H 3.315855 4.194673 4.917829 4.256079 2.499457 20 H 4.757077 3.989457 3.238834 3.238818 3.989436 21 H 5.524676 4.760931 4.798001 4.797995 4.760923 22 H 2.701368 2.499456 4.256076 4.917829 4.194679 23 O 3.791182 2.770788 3.511808 4.263209 4.312519 11 12 13 14 15 11 H 0.000000 12 H 2.926399 0.000000 13 H 2.336721 1.760024 0.000000 14 H 1.760024 2.339234 2.926403 0.000000 15 C 2.695791 3.936096 3.301263 3.443522 0.000000 16 O 4.043542 5.180560 4.657618 4.635644 1.425095 17 C 4.957464 5.381490 4.957461 5.381484 2.306291 18 C 3.301275 3.443523 2.695787 3.936097 1.553929 19 H 2.449171 4.377909 3.398637 3.688874 1.097065 20 H 5.380273 5.452860 5.380275 5.452848 2.900864 21 H 5.846337 6.413428 5.846331 6.413423 3.160810 22 H 3.398661 3.688878 2.449174 4.377922 2.212668 23 O 4.657629 4.635643 4.043541 5.180553 2.363085 16 17 18 19 20 16 O 0.000000 17 C 1.413249 0.000000 18 C 2.363084 2.306293 0.000000 19 H 2.039810 3.104060 2.212668 0.000000 20 H 2.073567 1.099955 2.900868 3.863826 0.000000 21 H 2.049436 1.096824 3.160810 3.734961 1.799599 22 H 3.097444 3.104057 1.097065 2.376136 3.863827 23 O 2.286636 1.413250 1.425096 3.097453 2.073566 21 22 23 21 H 0.000000 22 H 3.734954 0.000000 23 O 2.049438 2.039811 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730911 -1.294665 0.107925 2 6 0 0.633612 -0.669396 1.480100 3 6 0 0.633607 0.669372 1.480111 4 6 0 0.730905 1.294664 0.107946 5 6 0 2.033633 0.778072 -0.571637 6 6 0 2.033635 -0.778056 -0.571653 7 1 0 0.712177 -2.387916 0.142316 8 1 0 0.569851 -1.277480 2.378416 9 1 0 0.569843 1.277443 2.378435 10 1 0 0.712165 2.387915 0.142353 11 1 0 2.093168 1.168379 -1.595586 12 1 0 2.901125 -1.169614 -0.031998 13 1 0 2.093164 -1.168342 -1.595610 14 1 0 2.901118 1.169621 -0.031968 15 6 0 -0.440867 0.776968 -0.763270 16 8 0 -1.728141 1.143318 -0.273768 17 6 0 -2.342102 -0.000001 0.285828 18 6 0 -0.440867 -0.776961 -0.763277 19 1 0 -0.349250 1.188077 -1.776259 20 1 0 -2.234109 0.000000 1.380469 21 1 0 -3.404586 -0.000003 0.013524 22 1 0 -0.349258 -1.188060 -1.776272 23 8 0 -1.728134 -1.143318 -0.273765 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401146 1.1622265 1.0594495 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 674.9048056087 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= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_Product_B3yLM_ENDO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000418 0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585707408 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0092 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 0.000075216 -0.000024172 -0.000001261 2 6 -0.000020591 0.000092636 0.000004357 3 6 -0.000020642 -0.000092613 0.000004302 4 6 0.000075250 0.000024229 -0.000001238 5 6 -0.000055262 -0.000033881 0.000040591 6 6 -0.000055256 0.000033886 0.000040505 7 1 -0.000004402 0.000021679 -0.000016589 8 1 -0.000011972 -0.000043450 -0.000011510 9 1 -0.000011985 0.000043436 -0.000011511 10 1 -0.000004390 -0.000021685 -0.000016586 11 1 0.000009669 0.000024950 0.000013887 12 1 -0.000005507 -0.000021725 -0.000016300 13 1 0.000009706 -0.000024934 0.000013895 14 1 -0.000005481 0.000021723 -0.000016352 15 6 0.000022026 -0.000050187 -0.000160478 16 8 0.000124222 0.000126414 0.000138477 17 6 -0.000413953 -0.000000107 0.000187491 18 6 0.000021968 0.000050156 -0.000160323 19 1 -0.000003117 -0.000041952 0.000021162 20 1 0.000071804 0.000000060 -0.000135523 21 1 0.000081678 -0.000000029 -0.000076390 22 1 -0.000003093 0.000041881 0.000021226 23 8 0.000124112 -0.000126311 0.000138169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413953 RMS 0.000081375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131078 RMS 0.000031652 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.90D-06 DEPred=-4.77D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-02 DXNew= 8.4853D-01 5.2731D-02 Trust test= 1.24D+00 RLast= 1.76D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00731 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02956 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04614 0.04853 0.04891 Eigenvalues --- 0.04943 0.05015 0.05470 0.06535 0.06668 Eigenvalues --- 0.07455 0.07566 0.07740 0.07894 0.08384 Eigenvalues --- 0.08466 0.08780 0.09216 0.10140 0.10370 Eigenvalues --- 0.11745 0.12150 0.12552 0.15298 0.16000 Eigenvalues --- 0.16852 0.18524 0.21764 0.23887 0.24230 Eigenvalues --- 0.25536 0.25929 0.27232 0.28070 0.28840 Eigenvalues --- 0.29989 0.32674 0.32905 0.33014 0.33070 Eigenvalues --- 0.33195 0.33196 0.33359 0.33380 0.33794 Eigenvalues --- 0.34444 0.35570 0.35919 0.36214 0.37148 Eigenvalues --- 0.39053 0.39381 0.52176 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.02871587D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37521 -0.33314 -0.06615 0.02408 Iteration 1 RMS(Cart)= 0.00117017 RMS(Int)= 0.00000236 Iteration 2 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85548 0.00000 -0.00027 0.00008 -0.00019 2.85529 R2 2.94324 -0.00006 -0.00004 -0.00030 -0.00034 2.94291 R3 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R4 2.92760 0.00000 0.00022 -0.00002 0.00020 2.92780 R5 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R6 2.05347 0.00002 -0.00016 0.00012 -0.00004 2.05342 R7 2.85548 0.00000 -0.00027 0.00008 -0.00019 2.85529 R8 2.05347 0.00002 -0.00016 0.00012 -0.00004 2.05342 R9 2.94324 -0.00006 -0.00004 -0.00030 -0.00034 2.94291 R10 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R11 2.92760 0.00000 0.00022 -0.00002 0.00020 2.92780 R12 2.94065 0.00001 -0.00024 0.00005 -0.00019 2.94047 R13 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07387 R14 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R15 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R16 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07387 R17 2.69304 0.00006 -0.00028 0.00002 -0.00026 2.69278 R18 2.93650 -0.00006 0.00073 -0.00053 0.00019 2.93669 R19 2.07315 -0.00004 0.00018 -0.00015 0.00003 2.07318 R20 2.67065 0.00013 0.00035 0.00008 0.00043 2.67108 R21 2.07861 -0.00013 0.00014 -0.00038 -0.00024 2.07837 R22 2.07270 -0.00006 0.00010 -0.00014 -0.00003 2.07266 R23 2.67065 0.00013 0.00035 0.00008 0.00043 2.67108 R24 2.07315 -0.00004 0.00018 -0.00015 0.00003 2.07318 R25 2.69304 0.00006 -0.00028 0.00002 -0.00026 2.69278 A1 1.88897 0.00001 0.00021 0.00014 0.00035 1.88931 A2 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A3 1.90041 -0.00003 -0.00027 -0.00030 -0.00057 1.89985 A4 1.93855 0.00000 -0.00001 -0.00003 -0.00004 1.93851 A5 1.85087 0.00002 0.00010 0.00016 0.00026 1.85113 A6 1.91631 0.00000 -0.00007 -0.00012 -0.00019 1.91612 A7 1.99742 0.00000 0.00005 -0.00005 0.00000 1.99743 A8 2.12107 -0.00004 -0.00007 -0.00009 -0.00016 2.12091 A9 2.16469 0.00004 0.00002 0.00014 0.00016 2.16485 A10 1.99742 0.00000 0.00005 -0.00005 0.00000 1.99743 A11 2.16469 0.00004 0.00002 0.00014 0.00016 2.16485 A12 2.12107 -0.00004 -0.00007 -0.00009 -0.00016 2.12091 A13 1.88897 0.00001 0.00021 0.00014 0.00035 1.88931 A14 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A15 1.90042 -0.00003 -0.00027 -0.00030 -0.00057 1.89985 A16 1.93855 0.00000 -0.00001 -0.00003 -0.00004 1.93851 A17 1.85087 0.00002 0.00010 0.00016 0.00026 1.85113 A18 1.91631 0.00000 -0.00007 -0.00012 -0.00019 1.91612 A19 1.90889 0.00000 0.00006 0.00000 0.00006 1.90895 A20 1.91190 -0.00001 0.00015 -0.00025 -0.00010 1.91180 A21 1.90631 0.00000 0.00000 -0.00008 -0.00008 1.90624 A22 1.93440 0.00001 0.00006 0.00017 0.00023 1.93463 A23 1.93679 0.00002 -0.00012 0.00027 0.00015 1.93693 A24 1.86495 -0.00001 -0.00016 -0.00011 -0.00027 1.86468 A25 1.90889 0.00000 0.00006 0.00000 0.00006 1.90895 A26 1.90631 0.00000 0.00000 -0.00008 -0.00008 1.90624 A27 1.91190 -0.00001 0.00015 -0.00025 -0.00010 1.91180 A28 1.93679 0.00002 -0.00012 0.00027 0.00015 1.93693 A29 1.93440 0.00001 0.00006 0.00017 0.00023 1.93463 A30 1.86495 -0.00001 -0.00016 -0.00011 -0.00027 1.86468 A31 1.98684 -0.00006 -0.00064 -0.00044 -0.00108 1.98576 A32 1.91152 0.00000 -0.00014 0.00007 -0.00007 1.91144 A33 1.90802 0.00003 0.00044 0.00003 0.00047 1.90850 A34 1.83079 0.00003 0.00002 0.00015 0.00018 1.83096 A35 1.87158 0.00002 0.00001 0.00056 0.00057 1.87215 A36 1.95490 -0.00002 0.00030 -0.00038 -0.00008 1.95482 A37 1.89701 0.00001 0.00046 0.00058 0.00103 1.89804 A38 1.92986 -0.00004 -0.00012 -0.00058 -0.00070 1.92916 A39 1.89920 0.00002 -0.00039 0.00046 0.00007 1.89927 A40 1.88490 -0.00005 0.00009 0.00010 0.00018 1.88508 A41 1.92002 0.00009 0.00089 0.00018 0.00107 1.92109 A42 1.92986 -0.00004 -0.00012 -0.00058 -0.00070 1.92916 A43 1.89920 0.00002 -0.00039 0.00046 0.00007 1.89927 A44 1.91152 0.00000 -0.00014 0.00007 -0.00008 1.91144 A45 1.90803 0.00003 0.00044 0.00003 0.00047 1.90850 A46 1.98684 -0.00006 -0.00064 -0.00044 -0.00108 1.98576 A47 1.95490 -0.00002 0.00030 -0.00038 -0.00008 1.95482 A48 1.83079 0.00003 0.00002 0.00015 0.00018 1.83096 A49 1.87158 0.00002 0.00001 0.00056 0.00057 1.87215 A50 1.89701 0.00001 0.00046 0.00058 0.00103 1.89804 D1 1.00829 0.00000 -0.00027 -0.00007 -0.00034 1.00796 D2 -2.13337 0.00000 -0.00030 -0.00062 -0.00091 -2.13428 D3 -3.12550 0.00000 -0.00010 0.00009 -0.00001 -3.12551 D4 0.01603 0.00000 -0.00013 -0.00046 -0.00059 0.01544 D5 -0.99625 -0.00002 -0.00035 -0.00017 -0.00053 -0.99677 D6 2.14528 -0.00002 -0.00038 -0.00072 -0.00110 2.14417 D7 -0.95499 0.00001 0.00024 0.00003 0.00027 -0.95472 D8 1.16776 0.00002 0.00014 0.00031 0.00044 1.16820 D9 -3.07831 0.00000 0.00003 -0.00002 0.00002 -3.07830 D10 -3.12020 -0.00001 0.00005 -0.00023 -0.00018 -3.12038 D11 -0.99745 0.00001 -0.00006 0.00005 -0.00001 -0.99746 D12 1.03966 -0.00002 -0.00016 -0.00027 -0.00043 1.03923 D13 1.08183 -0.00001 0.00008 -0.00017 -0.00008 1.08175 D14 -3.07861 0.00000 -0.00002 0.00011 0.00009 -3.07852 D15 -1.04149 -0.00002 -0.00013 -0.00021 -0.00034 -1.04183 D16 0.94553 0.00002 0.00021 0.00022 0.00043 0.94596 D17 3.09347 0.00001 0.00078 -0.00019 0.00059 3.09406 D18 -1.09746 0.00002 0.00068 0.00025 0.00093 -1.09652 D19 -1.08358 0.00001 0.00005 0.00012 0.00017 -1.08341 D20 1.06436 0.00000 0.00061 -0.00029 0.00032 1.06469 D21 -3.12657 0.00001 0.00052 0.00015 0.00067 -3.12589 D22 3.10391 0.00001 0.00005 0.00012 0.00017 3.10407 D23 -1.03134 0.00000 0.00061 -0.00029 0.00032 -1.03102 D24 1.06092 0.00000 0.00052 0.00015 0.00067 1.06159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14152 0.00000 -0.00003 -0.00057 -0.00059 3.14093 D27 -3.14152 0.00000 0.00003 0.00057 0.00060 -3.14093 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -1.00829 0.00000 0.00027 0.00007 0.00034 -1.00796 D30 3.12550 0.00000 0.00010 -0.00009 0.00001 3.12551 D31 0.99625 0.00002 0.00035 0.00017 0.00053 0.99677 D32 2.13337 0.00000 0.00030 0.00062 0.00092 2.13428 D33 -0.01603 0.00000 0.00013 0.00046 0.00059 -0.01544 D34 -2.14528 0.00002 0.00038 0.00072 0.00111 -2.14417 D35 0.95500 -0.00001 -0.00025 -0.00003 -0.00028 0.95472 D36 3.07832 0.00000 -0.00003 0.00001 -0.00002 3.07830 D37 -1.16775 -0.00002 -0.00014 -0.00031 -0.00045 -1.16819 D38 3.12021 0.00001 -0.00005 0.00022 0.00017 3.12038 D39 -1.03965 0.00002 0.00016 0.00027 0.00043 -1.03922 D40 0.99746 -0.00001 0.00006 -0.00005 0.00000 0.99746 D41 -1.08183 0.00001 -0.00009 0.00017 0.00008 -1.08175 D42 1.04150 0.00002 0.00013 0.00021 0.00034 1.04183 D43 3.07861 0.00000 0.00002 -0.00011 -0.00009 3.07852 D44 1.09747 -0.00002 -0.00069 -0.00025 -0.00094 1.09653 D45 -0.94552 -0.00002 -0.00022 -0.00022 -0.00044 -0.94596 D46 -3.09346 -0.00001 -0.00078 0.00019 -0.00059 -3.09405 D47 3.12658 -0.00001 -0.00052 -0.00016 -0.00068 3.12590 D48 1.08358 -0.00001 -0.00005 -0.00012 -0.00017 1.08341 D49 -1.06435 0.00000 -0.00062 0.00029 -0.00033 -1.06468 D50 -1.06091 0.00000 -0.00052 -0.00016 -0.00068 -1.06158 D51 -3.10390 -0.00001 -0.00005 -0.00012 -0.00017 -3.10407 D52 1.03135 0.00000 -0.00061 0.00029 -0.00033 1.03102 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10426 0.00000 0.00003 -0.00007 -0.00003 -2.10430 D55 2.10969 0.00000 0.00027 -0.00021 0.00006 2.10975 D56 -2.10970 0.00000 -0.00027 0.00021 -0.00005 -2.10976 D57 2.06922 0.00000 -0.00023 0.00014 -0.00009 2.06913 D58 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.10425 0.00000 -0.00003 0.00007 0.00004 2.10429 D60 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.06924 0.00000 0.00024 -0.00014 0.00010 -2.06914 D62 -1.85957 -0.00002 -0.00087 -0.00200 -0.00287 -1.86244 D63 0.22972 -0.00003 -0.00139 -0.00206 -0.00345 0.22627 D64 2.31090 -0.00003 -0.00103 -0.00216 -0.00318 2.30771 D65 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D66 -2.11994 -0.00002 -0.00065 0.00017 -0.00048 -2.12042 D67 2.13888 -0.00005 -0.00083 -0.00039 -0.00122 2.13766 D68 -2.13890 0.00005 0.00083 0.00040 0.00123 -2.13766 D69 2.02436 0.00003 0.00018 0.00056 0.00074 2.02510 D70 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D71 2.11992 0.00002 0.00066 -0.00016 0.00049 2.12041 D72 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02438 -0.00003 -0.00017 -0.00056 -0.00073 -2.02511 D74 1.72993 -0.00003 0.00221 0.00254 0.00475 1.73468 D75 -2.44261 0.00007 0.00299 0.00270 0.00569 -2.43692 D76 -0.38370 0.00007 0.00237 0.00354 0.00591 -0.37779 D77 0.38370 -0.00007 -0.00237 -0.00354 -0.00591 0.37778 D78 -1.72994 0.00003 -0.00221 -0.00254 -0.00475 -1.73469 D79 2.44260 -0.00007 -0.00298 -0.00269 -0.00568 2.43692 D80 1.85958 0.00002 0.00086 0.00200 0.00286 1.86244 D81 -0.22971 0.00003 0.00138 0.00206 0.00344 -0.22627 D82 -2.31088 0.00003 0.00102 0.00215 0.00317 -2.30770 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008042 0.001800 NO RMS Displacement 0.001170 0.001200 YES Predicted change in Energy=-1.393422D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.774062 -1.294603 0.110178 2 6 0 0.675108 -0.669522 1.482207 3 6 0 0.675020 0.669274 1.482360 4 6 0 0.773892 1.294681 0.110472 5 6 0 2.076941 0.778216 -0.568183 6 6 0 2.077042 -0.777813 -0.568361 7 1 0 0.755382 -2.387897 0.144233 8 1 0 0.609797 -1.277837 2.380227 9 1 0 0.609630 1.277377 2.380518 10 1 0 0.755069 2.387965 0.144776 11 1 0 2.137204 1.168874 -1.591972 12 1 0 2.944189 -1.169538 -0.028196 13 1 0 2.137354 -1.168229 -1.592240 14 1 0 2.944036 1.169929 -0.027925 15 6 0 -0.397623 0.777077 -0.761331 16 8 0 -1.684321 1.143499 -0.270774 17 6 0 -2.301054 -0.000178 0.285604 18 6 0 -0.397522 -0.776954 -0.761506 19 1 0 -0.306135 1.188222 -1.774334 20 1 0 -2.197191 -0.000292 1.380516 21 1 0 -3.362193 -0.000217 0.008175 22 1 0 -0.305985 -1.187859 -1.774601 23 8 0 -1.684171 -1.143653 -0.271025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510955 0.000000 3 C 2.397813 1.338796 0.000000 4 C 2.589284 2.397813 1.510955 0.000000 5 C 2.540520 2.874923 2.486358 1.557319 0.000000 6 C 1.557319 2.486358 2.874924 2.540520 1.556029 7 H 1.093984 2.179320 3.338165 3.682780 3.504044 8 H 2.276047 1.086624 2.145149 3.434612 3.882394 9 H 3.434612 2.145149 1.086624 2.276047 3.331216 10 H 3.682780 3.338165 2.179320 1.093984 2.201578 11 H 3.290014 3.868851 3.440799 2.184666 1.097447 12 H 2.178128 2.771293 3.288182 3.286608 2.199420 13 H 2.184665 3.440800 3.868851 3.290012 2.200225 14 H 3.286606 3.288178 2.771290 2.178128 1.094154 15 C 2.534607 2.876954 2.489243 1.549323 2.482090 16 O 3.483262 3.453534 2.977391 2.492192 3.790643 17 C 3.341055 3.276800 3.276798 3.341052 4.527879 18 C 1.549323 2.489242 2.876953 2.534607 2.928975 19 H 3.298883 3.875449 3.440643 2.174922 2.702212 20 H 3.480998 2.950985 2.950981 3.480992 4.761482 21 H 4.335256 4.349775 4.349773 4.335254 5.524701 22 H 2.174923 3.440643 3.875450 3.298885 3.316509 23 O 2.492190 2.977385 3.453527 3.483258 4.234129 6 7 8 9 10 6 C 0.000000 7 H 2.201578 0.000000 8 H 3.331216 2.500620 0.000000 9 H 3.882395 4.296097 2.555214 0.000000 10 H 3.504044 4.775862 4.296097 2.500620 0.000000 11 H 2.200225 4.192191 4.908944 4.257456 2.532345 12 H 1.094154 2.510978 3.355833 4.152043 4.180669 13 H 1.097447 2.532346 4.257457 4.908945 4.192189 14 H 2.199420 4.180667 4.152039 3.355830 2.510978 15 C 2.928973 3.488055 3.886767 3.337076 2.178231 16 O 4.234129 4.312208 4.260711 3.508487 2.769839 17 C 4.527880 3.881107 3.806956 3.806953 3.881102 18 C 2.482090 2.178230 3.337074 3.886766 3.488055 19 H 3.316503 4.194799 4.917393 4.255510 2.499704 20 H 4.761484 3.993338 3.242025 3.242019 3.993328 21 H 5.524701 4.761718 4.799547 4.799545 4.761714 22 H 2.702216 2.499703 4.255509 4.917393 4.194802 23 O 3.790643 2.769838 3.508481 4.260703 4.312205 11 12 13 14 15 11 H 0.000000 12 H 2.926567 0.000000 13 H 2.337104 1.759892 0.000000 14 H 1.759892 2.339467 2.926568 0.000000 15 C 2.696074 3.936306 3.301626 3.443675 0.000000 16 O 4.043546 5.179970 4.657849 4.634800 1.424958 17 C 4.958842 5.383164 4.958841 5.383161 2.307217 18 C 3.301630 3.443676 2.696074 3.936307 1.554032 19 H 2.450211 4.378657 3.399508 3.689700 1.097080 20 H 5.384201 5.457600 5.384203 5.457595 2.903491 21 H 5.845564 6.413976 5.845562 6.413975 3.159906 22 H 3.399518 3.689702 2.450214 4.378662 2.212711 23 O 4.657853 4.634799 4.043547 5.179967 2.363220 16 17 18 19 20 16 O 0.000000 17 C 1.413476 0.000000 18 C 2.363220 2.307218 0.000000 19 H 2.040120 3.104085 2.212711 0.000000 20 H 2.073175 1.099827 2.903493 3.865455 0.000000 21 H 2.049671 1.096806 3.159905 3.732187 1.800153 22 H 3.097828 3.104083 1.097080 2.376081 3.865455 23 O 2.287151 1.413476 1.424958 3.097832 2.073174 21 22 23 21 H 0.000000 22 H 3.732183 0.000000 23 O 2.049672 2.040121 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731216 -1.294642 0.107930 2 6 0 0.632591 -0.669403 1.479911 3 6 0 0.632589 0.669393 1.479916 4 6 0 0.731213 1.294642 0.107939 5 6 0 2.034085 0.778018 -0.570934 6 6 0 2.034086 -0.778011 -0.570941 7 1 0 0.712473 -2.387932 0.142109 8 1 0 0.567431 -1.277615 2.378012 9 1 0 0.567427 1.277598 2.378021 10 1 0 0.712467 2.387931 0.142126 11 1 0 2.094158 1.168560 -1.594779 12 1 0 2.901322 -1.169732 -0.030915 13 1 0 2.094157 -1.168544 -1.594790 14 1 0 2.901319 1.169735 -0.030902 15 6 0 -0.440519 0.777017 -0.763561 16 8 0 -1.727091 1.143576 -0.272773 17 6 0 -2.343780 0.000000 0.283861 18 6 0 -0.440519 -0.777014 -0.763565 19 1 0 -0.349218 1.188044 -1.776628 20 1 0 -2.239686 0.000000 1.378752 21 1 0 -3.404977 -0.000001 0.006655 22 1 0 -0.349221 -1.188037 -1.776634 23 8 0 -1.727088 -1.143576 -0.272772 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404776 1.1623216 1.0593410 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 674.9081918682 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= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_Product_B3yLM_ENDO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000214 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709214 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0092 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 0.000010029 -0.000039511 -0.000097106 2 6 -0.000015045 0.000118908 0.000035614 3 6 -0.000015061 -0.000118935 0.000035582 4 6 0.000010061 0.000039548 -0.000097123 5 6 0.000018965 0.000024192 0.000026978 6 6 0.000018978 -0.000024179 0.000026943 7 1 -0.000002853 0.000042015 0.000003737 8 1 -0.000003899 -0.000032651 0.000013215 9 1 -0.000003905 0.000032653 0.000013230 10 1 -0.000002854 -0.000042009 0.000003729 11 1 0.000003260 -0.000002503 0.000006918 12 1 -0.000014149 0.000007180 -0.000018387 13 1 0.000003267 0.000002504 0.000006922 14 1 -0.000014135 -0.000007176 -0.000018401 15 6 0.000042916 -0.000161670 -0.000033963 16 8 -0.000061459 0.000089596 0.000070949 17 6 0.000021144 -0.000000044 -0.000000262 18 6 0.000042886 0.000161650 -0.000033861 19 1 0.000002010 -0.000024310 0.000024787 20 1 -0.000025925 0.000000028 -0.000056490 21 1 0.000045256 -0.000000013 -0.000008630 22 1 0.000002017 0.000024278 0.000024820 23 8 -0.000061505 -0.000089551 0.000070799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161670 RMS 0.000048894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108330 RMS 0.000020748 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.81D-06 DEPred=-1.39D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-02 DXNew= 8.4853D-01 4.9094D-02 Trust test= 1.30D+00 RLast= 1.64D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00516 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03034 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04639 0.04843 0.04894 Eigenvalues --- 0.04943 0.05011 0.05500 0.06535 0.06873 Eigenvalues --- 0.07487 0.07567 0.07741 0.07930 0.08389 Eigenvalues --- 0.08429 0.08788 0.09269 0.10145 0.10595 Eigenvalues --- 0.11746 0.12149 0.12701 0.15069 0.16000 Eigenvalues --- 0.16847 0.18526 0.21789 0.24079 0.24229 Eigenvalues --- 0.25535 0.25909 0.27388 0.28070 0.28694 Eigenvalues --- 0.30306 0.32824 0.32905 0.33014 0.33128 Eigenvalues --- 0.33195 0.33214 0.33376 0.33380 0.33821 Eigenvalues --- 0.34203 0.35748 0.35932 0.36214 0.37058 Eigenvalues --- 0.39065 0.39537 0.52415 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.49697686D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36475 -0.41604 0.03713 0.01452 -0.00036 Iteration 1 RMS(Cart)= 0.00070946 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85529 0.00005 -0.00001 0.00014 0.00013 2.85542 R2 2.94291 -0.00001 -0.00013 0.00004 -0.00010 2.94281 R3 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R4 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92778 R5 2.52996 -0.00007 0.00000 -0.00009 -0.00009 2.52987 R6 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R7 2.85529 0.00005 -0.00001 0.00014 0.00013 2.85542 R8 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R9 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R10 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R11 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92778 R12 2.94047 -0.00001 -0.00004 -0.00005 -0.00009 2.94038 R13 2.07387 -0.00001 0.00000 0.00000 0.00000 2.07388 R14 2.06765 -0.00002 0.00000 -0.00003 -0.00003 2.06762 R15 2.06765 -0.00002 0.00000 -0.00003 -0.00003 2.06762 R16 2.07387 -0.00001 0.00000 0.00000 0.00000 2.07388 R17 2.69278 0.00007 0.00002 0.00001 0.00003 2.69281 R18 2.93669 -0.00011 -0.00006 -0.00037 -0.00043 2.93626 R19 2.07318 -0.00003 -0.00003 -0.00001 -0.00004 2.07314 R20 2.67108 0.00000 0.00017 -0.00006 0.00011 2.67119 R21 2.07837 -0.00006 -0.00015 -0.00001 -0.00016 2.07822 R22 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 R23 2.67108 0.00000 0.00017 -0.00006 0.00011 2.67119 R24 2.07318 -0.00003 -0.00003 -0.00001 -0.00004 2.07314 R25 2.69278 0.00007 0.00002 0.00001 0.00003 2.69281 A1 1.88931 0.00001 0.00009 0.00008 0.00018 1.88949 A2 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96493 A3 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A4 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A5 1.85113 0.00002 0.00009 0.00016 0.00026 1.85139 A6 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A7 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A8 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A9 2.16485 0.00002 0.00012 0.00007 0.00019 2.16504 A10 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A11 2.16485 0.00002 0.00012 0.00007 0.00019 2.16504 A12 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A13 1.88931 0.00001 0.00009 0.00008 0.00018 1.88949 A14 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96493 A15 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A16 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A17 1.85113 0.00002 0.00009 0.00016 0.00026 1.85139 A18 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A19 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A20 1.91180 0.00000 -0.00005 0.00006 0.00001 1.91181 A21 1.90624 0.00001 -0.00003 0.00011 0.00008 1.90632 A22 1.93463 0.00000 0.00009 -0.00009 0.00000 1.93463 A23 1.93693 0.00001 0.00008 -0.00005 0.00003 1.93697 A24 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A25 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A26 1.90624 0.00001 -0.00003 0.00011 0.00008 1.90632 A27 1.91180 0.00000 -0.00005 0.00006 0.00001 1.91181 A28 1.93693 0.00001 0.00008 -0.00005 0.00003 1.93697 A29 1.93463 0.00000 0.00009 -0.00009 0.00000 1.93463 A30 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A31 1.98576 -0.00002 -0.00034 -0.00010 -0.00044 1.98532 A32 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A33 1.90850 0.00000 0.00013 -0.00002 0.00012 1.90861 A34 1.83096 0.00003 0.00008 0.00019 0.00026 1.83123 A35 1.87215 0.00000 0.00016 -0.00001 0.00015 1.87229 A36 1.95482 -0.00001 -0.00004 -0.00008 -0.00011 1.95471 A37 1.89804 -0.00004 0.00027 -0.00013 0.00014 1.89818 A38 1.92916 0.00000 -0.00026 0.00016 -0.00009 1.92907 A39 1.89927 -0.00002 0.00004 -0.00025 -0.00022 1.89905 A40 1.88508 0.00004 0.00005 0.00044 0.00049 1.88556 A41 1.92109 0.00000 0.00039 -0.00026 0.00013 1.92123 A42 1.92916 0.00000 -0.00026 0.00016 -0.00009 1.92907 A43 1.89927 -0.00002 0.00004 -0.00025 -0.00022 1.89905 A44 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A45 1.90850 0.00000 0.00013 -0.00002 0.00012 1.90861 A46 1.98576 -0.00002 -0.00033 -0.00010 -0.00044 1.98532 A47 1.95482 -0.00001 -0.00004 -0.00008 -0.00011 1.95471 A48 1.83096 0.00003 0.00008 0.00019 0.00026 1.83123 A49 1.87215 0.00000 0.00016 -0.00001 0.00015 1.87229 A50 1.89804 -0.00004 0.00027 -0.00013 0.00014 1.89818 D1 1.00796 0.00001 -0.00007 0.00003 -0.00005 1.00791 D2 -2.13428 0.00001 -0.00027 0.00002 -0.00025 -2.13453 D3 -3.12551 0.00000 0.00002 0.00004 0.00006 -3.12545 D4 0.01544 0.00000 -0.00018 0.00003 -0.00014 0.01529 D5 -0.99677 -0.00001 -0.00015 -0.00013 -0.00027 -0.99705 D6 2.14417 -0.00001 -0.00034 -0.00013 -0.00047 2.14370 D7 -0.95472 -0.00001 0.00005 -0.00004 0.00001 -0.95471 D8 1.16820 0.00000 0.00014 -0.00005 0.00008 1.16828 D9 -3.07830 0.00000 -0.00003 0.00006 0.00002 -3.07828 D10 -3.12038 -0.00001 -0.00007 0.00002 -0.00006 -3.12044 D11 -0.99746 0.00000 0.00001 0.00000 0.00002 -0.99745 D12 1.03923 0.00000 -0.00016 0.00011 -0.00005 1.03918 D13 1.08175 -0.00002 -0.00005 -0.00010 -0.00015 1.08160 D14 -3.07852 -0.00001 0.00004 -0.00011 -0.00008 -3.07860 D15 -1.04183 -0.00001 -0.00013 -0.00001 -0.00014 -1.04197 D16 0.94596 0.00002 0.00014 0.00016 0.00029 0.94626 D17 3.09406 0.00001 0.00017 0.00007 0.00024 3.09430 D18 -1.09652 0.00000 0.00025 -0.00003 0.00022 -1.09630 D19 -1.08341 0.00000 0.00006 0.00006 0.00011 -1.08329 D20 1.06469 -0.00001 0.00010 -0.00003 0.00006 1.06475 D21 -3.12589 -0.00002 0.00018 -0.00013 0.00004 -3.12585 D22 3.10407 0.00000 0.00005 -0.00006 -0.00001 3.10406 D23 -1.03102 -0.00001 0.00009 -0.00015 -0.00007 -1.03109 D24 1.06159 -0.00002 0.00017 -0.00025 -0.00009 1.06150 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14093 0.00000 -0.00020 -0.00001 -0.00021 3.14072 D27 -3.14093 0.00000 0.00020 0.00001 0.00021 -3.14072 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -1.00796 -0.00001 0.00007 -0.00003 0.00005 -1.00791 D30 3.12551 0.00000 -0.00002 -0.00004 -0.00006 3.12545 D31 0.99677 0.00001 0.00015 0.00013 0.00027 0.99705 D32 2.13428 -0.00001 0.00027 -0.00002 0.00025 2.13453 D33 -0.01544 0.00000 0.00018 -0.00003 0.00014 -0.01529 D34 -2.14417 0.00001 0.00034 0.00013 0.00047 -2.14370 D35 0.95472 0.00001 -0.00005 0.00004 -0.00001 0.95471 D36 3.07830 0.00000 0.00003 -0.00006 -0.00003 3.07828 D37 -1.16819 0.00000 -0.00014 0.00005 -0.00009 -1.16828 D38 3.12038 0.00001 0.00007 -0.00002 0.00006 3.12044 D39 -1.03922 0.00000 0.00016 -0.00011 0.00004 -1.03918 D40 0.99746 0.00000 -0.00001 0.00000 -0.00002 0.99745 D41 -1.08175 0.00002 0.00005 0.00010 0.00015 -1.08160 D42 1.04183 0.00001 0.00013 0.00000 0.00014 1.04197 D43 3.07852 0.00001 -0.00004 0.00011 0.00008 3.07860 D44 1.09653 0.00000 -0.00025 0.00003 -0.00023 1.09630 D45 -0.94596 -0.00002 -0.00014 -0.00016 -0.00030 -0.94626 D46 -3.09405 -0.00001 -0.00017 -0.00007 -0.00024 -3.09430 D47 3.12590 0.00002 -0.00018 0.00013 -0.00005 3.12585 D48 1.08341 0.00000 -0.00006 -0.00006 -0.00012 1.08329 D49 -1.06468 0.00001 -0.00010 0.00003 -0.00006 -1.06475 D50 -1.06158 0.00002 -0.00017 0.00025 0.00008 -1.06150 D51 -3.10407 0.00000 -0.00005 0.00006 0.00001 -3.10406 D52 1.03102 0.00001 -0.00009 0.00015 0.00006 1.03109 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10430 -0.00001 -0.00002 -0.00009 -0.00010 -2.10440 D55 2.10975 -0.00001 0.00000 -0.00001 0.00000 2.10975 D56 -2.10976 0.00001 0.00000 0.00001 0.00001 -2.10975 D57 2.06913 0.00000 -0.00002 -0.00008 -0.00009 2.06904 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.10429 0.00001 0.00002 0.00009 0.00010 2.10440 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.06914 0.00000 0.00002 0.00008 0.00010 -2.06904 D62 -1.86244 -0.00002 -0.00085 -0.00088 -0.00172 -1.86416 D63 0.22627 -0.00001 -0.00099 -0.00078 -0.00177 0.22450 D64 2.30771 -0.00001 -0.00092 -0.00078 -0.00170 2.30601 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 -2.12042 0.00000 -0.00014 0.00006 -0.00008 -2.12051 D67 2.13766 -0.00001 -0.00036 0.00000 -0.00035 2.13730 D68 -2.13766 0.00001 0.00036 0.00000 0.00036 -2.13731 D69 2.02510 0.00001 0.00022 0.00005 0.00027 2.02538 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 2.12041 0.00000 0.00014 -0.00005 0.00009 2.12050 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02511 -0.00001 -0.00021 -0.00005 -0.00027 -2.02538 D74 1.73468 0.00002 0.00126 0.00182 0.00308 1.73776 D75 -2.43692 0.00001 0.00161 0.00143 0.00305 -2.43387 D76 -0.37779 0.00001 0.00171 0.00124 0.00294 -0.37484 D77 0.37778 -0.00001 -0.00170 -0.00124 -0.00294 0.37484 D78 -1.73469 -0.00002 -0.00126 -0.00182 -0.00308 -1.73776 D79 2.43692 -0.00001 -0.00161 -0.00143 -0.00305 2.43387 D80 1.86244 0.00002 0.00085 0.00087 0.00172 1.86416 D81 -0.22627 0.00001 0.00099 0.00078 0.00177 -0.22450 D82 -2.30770 0.00001 0.00092 0.00078 0.00169 -2.30601 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005448 0.001800 NO RMS Displacement 0.000709 0.001200 YES Predicted change in Energy=-3.035492D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.774412 -1.294515 0.110113 2 6 0 0.675398 -0.669497 1.482243 3 6 0 0.675311 0.669251 1.482395 4 6 0 0.774243 1.294594 0.110407 5 6 0 2.077181 0.778191 -0.568391 6 6 0 2.077282 -0.777789 -0.568568 7 1 0 0.755672 -2.387768 0.144138 8 1 0 0.609873 -1.277995 2.380154 9 1 0 0.609706 1.277537 2.380445 10 1 0 0.755361 2.387836 0.144680 11 1 0 2.137314 1.168850 -1.592189 12 1 0 2.944524 -1.169541 -0.028610 13 1 0 2.137465 -1.168207 -1.592455 14 1 0 2.944372 1.169933 -0.028343 15 6 0 -0.397628 0.776963 -0.760889 16 8 0 -1.683866 1.143748 -0.269356 17 6 0 -2.301577 -0.000179 0.285568 18 6 0 -0.397528 -0.776839 -0.761065 19 1 0 -0.306656 1.187983 -1.773963 20 1 0 -2.200074 -0.000296 1.380618 21 1 0 -3.362034 -0.000217 0.005728 22 1 0 -0.306504 -1.187618 -1.774232 23 8 0 -1.683717 -1.143902 -0.269613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511023 0.000000 3 C 2.397781 1.338748 0.000000 4 C 2.589109 2.397781 1.511023 0.000000 5 C 2.540411 2.875047 2.486530 1.557268 0.000000 6 C 1.557268 2.486530 2.875047 2.540411 1.555980 7 H 1.093942 2.179317 3.338076 3.682562 3.503909 8 H 2.276056 1.086650 2.145233 3.434674 3.882630 9 H 3.434674 2.145233 1.086650 2.276056 3.331435 10 H 3.682562 3.338076 2.179317 1.093942 2.201507 11 H 3.289909 3.868960 3.440948 2.184630 1.097449 12 H 2.178130 2.771580 3.288407 3.286549 2.199388 13 H 2.184630 3.440948 3.868960 3.289909 2.200184 14 H 3.286549 3.288406 2.771579 2.178130 1.094136 15 C 2.534432 2.876677 2.489001 1.549317 2.482285 16 O 3.483139 3.452837 2.976490 2.491842 3.790584 17 C 3.341825 3.277560 3.277559 3.341824 4.528645 18 C 1.549317 2.489000 2.876677 2.534432 2.929065 19 H 3.298674 3.875247 3.440524 2.174985 2.702594 20 H 3.483784 2.954065 2.954064 3.483782 4.764408 21 H 4.335469 4.350734 4.350734 4.335468 5.524544 22 H 2.174985 3.440524 3.875247 3.298675 3.316686 23 O 2.491841 2.976489 3.452835 3.483138 4.234154 6 7 8 9 10 6 C 0.000000 7 H 2.201507 0.000000 8 H 3.331435 2.500524 0.000000 9 H 3.882630 4.296141 2.555532 0.000000 10 H 3.503909 4.775603 4.296141 2.500524 0.000000 11 H 2.200184 4.192051 4.909139 4.257607 2.532278 12 H 1.094136 2.510975 3.356264 4.152482 4.180597 13 H 1.097449 2.532279 4.257607 4.909139 4.192051 14 H 2.199388 4.180597 4.152481 3.356263 2.510975 15 C 2.929065 3.487792 3.886395 3.336656 2.178153 16 O 4.234155 4.312068 4.259811 3.507110 2.769298 17 C 4.528645 3.881668 3.807446 3.807445 3.881667 18 C 2.482285 2.178153 3.336656 3.886395 3.487792 19 H 3.316685 4.194478 4.917089 4.255213 2.499744 20 H 4.764409 3.995665 3.244594 3.244592 3.995662 21 H 5.524545 4.761834 4.800694 4.800693 4.761833 22 H 2.702595 2.499743 4.255213 4.917089 4.194479 23 O 3.790584 2.769298 3.507108 4.259808 4.312066 11 12 13 14 15 11 H 0.000000 12 H 2.926507 0.000000 13 H 2.337057 1.759818 0.000000 14 H 1.759818 2.339473 2.926507 0.000000 15 C 2.696399 3.936381 3.301801 3.443838 0.000000 16 O 4.043752 5.179890 4.658143 4.634583 1.424971 17 C 4.959471 5.384022 4.959471 5.384021 2.307389 18 C 3.301802 3.443838 2.696399 3.936381 1.553802 19 H 2.450795 4.378853 3.399751 3.690081 1.097056 20 H 5.386782 5.460765 5.386783 5.460763 2.904995 21 H 5.844902 6.414139 5.844902 6.414138 3.159021 22 H 3.399754 3.690082 2.450796 4.378855 2.212407 23 O 4.658144 4.634583 4.043753 5.179889 2.363282 16 17 18 19 20 16 O 0.000000 17 C 1.413534 0.000000 18 C 2.363281 2.307389 0.000000 19 H 2.040222 3.103724 2.212407 0.000000 20 H 2.073095 1.099744 2.904995 3.866318 0.000000 21 H 2.049531 1.096759 3.159021 3.730208 1.800131 22 H 3.097910 3.103724 1.097056 2.375602 3.866319 23 O 2.287651 1.413534 1.424971 3.097912 2.073095 21 22 23 21 H 0.000000 22 H 3.730207 0.000000 23 O 2.049531 2.040222 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731390 -1.294567 0.107612 2 6 0 0.632417 -0.669542 1.479742 3 6 0 0.632416 0.669206 1.479894 4 6 0 0.731389 1.294542 0.107906 5 6 0 2.034293 0.778055 -0.570892 6 6 0 2.034293 -0.777925 -0.571069 7 1 0 0.712580 -2.387818 0.141637 8 1 0 0.566852 -1.278036 2.377653 9 1 0 0.566851 1.277496 2.377944 10 1 0 0.712578 2.387786 0.142179 11 1 0 2.094451 1.168711 -1.594691 12 1 0 2.901511 -1.169733 -0.031111 13 1 0 2.094451 -1.168347 -1.594957 14 1 0 2.901510 1.169741 -0.030844 15 6 0 -0.440516 0.776987 -0.763390 16 8 0 -1.726730 1.143856 -0.271857 17 6 0 -2.344515 -0.000032 0.283066 18 6 0 -0.440516 -0.776815 -0.763566 19 1 0 -0.349517 1.188002 -1.776464 20 1 0 -2.243012 -0.000155 1.378116 21 1 0 -3.404972 -0.000001 0.003227 22 1 0 -0.349518 -1.187600 -1.776733 23 8 0 -1.726729 -1.143795 -0.272114 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406887 1.1622965 1.0592403 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 674.9065904366 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= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_Product_B3yLM_ENDO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000055 0.000024 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709596 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0092 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 -0.000002407 -0.000023998 -0.000057476 2 6 -0.000000995 0.000042623 0.000020918 3 6 -0.000000992 -0.000042567 0.000020932 4 6 -0.000002258 0.000023951 -0.000057513 5 6 0.000011457 0.000031153 0.000011033 6 6 0.000011507 -0.000031176 0.000010948 7 1 -0.000002295 0.000014718 0.000005207 8 1 -0.000001168 -0.000010597 0.000005264 9 1 -0.000001166 0.000010598 0.000005263 10 1 -0.000002299 -0.000014721 0.000005207 11 1 -0.000003097 -0.000002553 0.000004366 12 1 -0.000009514 0.000003070 -0.000003370 13 1 -0.000003098 0.000002551 0.000004363 14 1 -0.000009525 -0.000003075 -0.000003359 15 6 0.000054401 -0.000080597 -0.000014199 16 8 -0.000044468 -0.000011925 0.000043183 17 6 0.000005831 -0.000000022 -0.000061310 18 6 0.000054442 0.000080632 -0.000014101 19 1 0.000007933 -0.000006592 0.000004853 20 1 -0.000010450 0.000000006 -0.000002593 21 1 -0.000015305 -0.000000010 0.000024351 22 1 0.000007938 0.000006579 0.000004867 23 8 -0.000044471 0.000011952 0.000043168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080632 RMS 0.000026399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065123 RMS 0.000011325 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.81D-07 DEPred=-3.04D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 8.75D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00465 0.00626 0.01164 0.01621 Eigenvalues --- 0.01840 0.01963 0.03007 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04594 0.04839 0.04894 Eigenvalues --- 0.04942 0.05008 0.05536 0.06535 0.06860 Eigenvalues --- 0.07555 0.07568 0.07741 0.07969 0.08391 Eigenvalues --- 0.08436 0.08779 0.09683 0.10147 0.10460 Eigenvalues --- 0.11749 0.12152 0.12475 0.14615 0.16000 Eigenvalues --- 0.16845 0.18528 0.20195 0.24229 0.24739 Eigenvalues --- 0.25535 0.25780 0.27418 0.28070 0.28625 Eigenvalues --- 0.30134 0.32893 0.32905 0.33014 0.33171 Eigenvalues --- 0.33195 0.33232 0.33337 0.33380 0.33825 Eigenvalues --- 0.34528 0.35058 0.35939 0.36214 0.36342 Eigenvalues --- 0.39071 0.39365 0.51288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.98832371D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12637 -0.03314 -0.17734 0.07848 0.00563 Iteration 1 RMS(Cart)= 0.00014289 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85542 0.00003 0.00006 0.00005 0.00011 2.85553 R2 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R3 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R4 2.92778 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R5 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R6 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R7 2.85542 0.00003 0.00006 0.00005 0.00011 2.85553 R8 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R9 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R10 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R11 2.92778 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R12 2.94038 0.00002 -0.00001 0.00008 0.00007 2.94045 R13 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R14 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 R15 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 R16 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R17 2.69281 0.00006 0.00011 0.00004 0.00015 2.69296 R18 2.93626 -0.00007 -0.00020 -0.00013 -0.00033 2.93593 R19 2.07314 -0.00001 -0.00004 0.00002 -0.00002 2.07312 R20 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R21 2.07822 0.00000 -0.00010 0.00009 -0.00001 2.07820 R22 2.07257 0.00001 -0.00005 0.00008 0.00002 2.07259 R23 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R24 2.07314 -0.00001 -0.00004 0.00002 -0.00002 2.07312 R25 2.69281 0.00006 0.00011 0.00004 0.00015 2.69296 A1 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A2 1.96493 0.00000 -0.00002 -0.00003 -0.00005 1.96488 A3 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A4 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A5 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A6 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A7 1.99736 0.00000 -0.00003 0.00001 -0.00002 1.99734 A8 2.12079 0.00000 -0.00006 0.00001 -0.00005 2.12074 A9 2.16504 0.00001 0.00009 -0.00002 0.00008 2.16511 A10 1.99736 0.00000 -0.00003 0.00000 -0.00002 1.99734 A11 2.16504 0.00001 0.00009 -0.00002 0.00008 2.16511 A12 2.12079 0.00000 -0.00006 0.00001 -0.00005 2.12074 A13 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A14 1.96493 0.00000 -0.00002 -0.00003 -0.00005 1.96488 A15 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A16 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A17 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A18 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A19 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A20 1.91181 0.00000 -0.00002 0.00000 -0.00002 1.91179 A21 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A22 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A23 1.93697 0.00001 0.00003 0.00000 0.00003 1.93700 A24 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A25 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A26 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A27 1.91181 0.00000 -0.00002 0.00001 -0.00002 1.91179 A28 1.93697 0.00001 0.00003 0.00000 0.00003 1.93700 A29 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A30 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A31 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A32 1.91146 0.00001 0.00001 0.00004 0.00005 1.91152 A33 1.90861 -0.00001 0.00000 -0.00003 -0.00003 1.90858 A34 1.83123 0.00000 0.00005 0.00000 0.00005 1.83128 A35 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A36 1.95471 0.00000 -0.00005 0.00001 -0.00004 1.95466 A37 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 A38 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A39 1.89905 0.00002 0.00002 0.00011 0.00014 1.89919 A40 1.88556 -0.00001 0.00003 0.00001 0.00005 1.88561 A41 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 A42 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A43 1.89905 0.00002 0.00002 0.00011 0.00014 1.89919 A44 1.91146 0.00001 0.00001 0.00004 0.00005 1.91152 A45 1.90861 -0.00001 0.00000 -0.00003 -0.00003 1.90858 A46 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A47 1.95471 0.00000 -0.00005 0.00001 -0.00004 1.95466 A48 1.83123 0.00000 0.00005 0.00000 0.00005 1.83128 A49 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A50 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 D1 1.00791 0.00001 0.00005 -0.00001 0.00004 1.00795 D2 -2.13453 0.00000 -0.00003 0.00004 0.00002 -2.13452 D3 -3.12545 0.00001 0.00003 0.00003 0.00006 -3.12538 D4 0.01529 0.00000 -0.00004 0.00008 0.00004 0.01533 D5 -0.99705 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D6 2.14370 0.00000 -0.00009 0.00006 -0.00003 2.14366 D7 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D8 1.16828 0.00000 -0.00001 -0.00001 -0.00001 1.16827 D9 -3.07828 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D10 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D11 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D12 1.03918 0.00000 -0.00001 0.00004 0.00003 1.03921 D13 1.08160 -0.00001 -0.00005 -0.00005 -0.00009 1.08150 D14 -3.07860 0.00000 0.00000 -0.00006 -0.00007 -3.07867 D15 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D16 0.94626 0.00000 0.00004 0.00000 0.00005 0.94630 D17 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D18 -1.09630 0.00000 -0.00003 0.00004 0.00001 -1.09629 D19 -1.08329 0.00000 0.00003 0.00002 0.00004 -1.08325 D20 1.06475 0.00000 -0.00003 0.00004 0.00001 1.06476 D21 -3.12585 0.00000 -0.00005 0.00006 0.00001 -3.12584 D22 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D23 -1.03109 0.00000 -0.00007 -0.00003 -0.00009 -1.03118 D24 1.06150 0.00000 -0.00008 -0.00001 -0.00009 1.06141 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14072 0.00000 -0.00008 0.00005 -0.00003 3.14069 D27 -3.14072 0.00000 0.00008 -0.00005 0.00003 -3.14069 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D30 3.12545 -0.00001 -0.00003 -0.00003 -0.00006 3.12539 D31 0.99705 -0.00001 0.00002 -0.00001 0.00001 0.99705 D32 2.13453 0.00000 0.00003 -0.00004 -0.00002 2.13452 D33 -0.01529 0.00000 0.00004 -0.00008 -0.00004 -0.01533 D34 -2.14370 0.00000 0.00009 -0.00006 0.00003 -2.14366 D35 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D36 3.07828 0.00000 0.00004 -0.00003 0.00001 3.07828 D37 -1.16828 0.00000 0.00001 0.00001 0.00002 -1.16827 D38 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D39 -1.03918 0.00000 0.00001 -0.00004 -0.00003 -1.03921 D40 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D41 -1.08160 0.00001 0.00005 0.00005 0.00009 -1.08150 D42 1.04197 0.00000 0.00003 0.00002 0.00006 1.04203 D43 3.07860 0.00000 0.00000 0.00006 0.00007 3.07867 D44 1.09630 0.00000 0.00003 -0.00004 -0.00001 1.09629 D45 -0.94626 0.00000 -0.00004 0.00000 -0.00005 -0.94630 D46 -3.09430 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D47 3.12585 0.00000 0.00005 -0.00006 -0.00001 3.12584 D48 1.08329 0.00000 -0.00003 -0.00002 -0.00004 1.08325 D49 -1.06475 0.00000 0.00003 -0.00004 -0.00001 -1.06476 D50 -1.06150 0.00000 0.00008 0.00001 0.00009 -1.06141 D51 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D52 1.03109 0.00000 0.00007 0.00003 0.00009 1.03118 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10440 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D55 2.10975 0.00000 -0.00003 -0.00001 -0.00004 2.10971 D56 -2.10975 0.00000 0.00003 0.00001 0.00004 -2.10971 D57 2.06904 0.00000 -0.00001 0.00004 0.00003 2.06907 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.06904 0.00000 0.00001 -0.00004 -0.00003 -2.06907 D62 -1.86416 -0.00001 -0.00029 -0.00015 -0.00044 -1.86461 D63 0.22450 0.00000 -0.00024 -0.00017 -0.00040 0.22410 D64 2.30601 -0.00001 -0.00028 -0.00011 -0.00039 2.30562 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 -2.12051 0.00000 0.00003 0.00000 0.00003 -2.12048 D67 2.13730 0.00000 0.00004 -0.00010 -0.00006 2.13724 D68 -2.13731 0.00000 -0.00004 0.00010 0.00007 -2.13724 D69 2.02538 0.00000 -0.00001 0.00010 0.00010 2.02547 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 2.12050 0.00000 -0.00003 0.00000 -0.00003 2.12047 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02538 0.00000 0.00001 -0.00010 -0.00009 -2.02547 D74 1.73776 0.00000 0.00029 0.00028 0.00057 1.73834 D75 -2.43387 -0.00001 0.00035 0.00008 0.00042 -2.43345 D76 -0.37484 0.00001 0.00041 0.00028 0.00069 -0.37416 D77 0.37484 -0.00001 -0.00041 -0.00028 -0.00069 0.37415 D78 -1.73776 0.00000 -0.00029 -0.00028 -0.00057 -1.73834 D79 2.43387 0.00001 -0.00035 -0.00008 -0.00042 2.43345 D80 1.86416 0.00001 0.00029 0.00015 0.00044 1.86461 D81 -0.22450 0.00000 0.00024 0.00016 0.00040 -0.22410 D82 -2.30601 0.00001 0.00028 0.00011 0.00039 -2.30562 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001179 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-4.757478D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,18) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3387 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0867 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0867 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5573 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0939 -DE/DX = 0.0 ! ! R11 R(4,15) 1.5493 -DE/DX = 0.0 ! ! R12 R(5,6) 1.556 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0974 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0941 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0941 -DE/DX = 0.0 ! ! R16 R(6,13) 1.0974 -DE/DX = 0.0 ! ! R17 R(15,16) 1.425 -DE/DX = 0.0001 ! ! R18 R(15,18) 1.5538 -DE/DX = -0.0001 ! ! R19 R(15,19) 1.0971 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4135 -DE/DX = 0.0 ! ! R21 R(17,20) 1.0997 -DE/DX = 0.0 ! ! R22 R(17,21) 1.0968 -DE/DX = 0.0 ! ! R23 R(17,23) 1.4135 -DE/DX = 0.0 ! ! R24 R(18,22) 1.0971 -DE/DX = 0.0 ! ! R25 R(18,23) 1.425 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 108.2598 -DE/DX = 0.0 ! ! A2 A(2,1,7) 112.5824 -DE/DX = 0.0 ! ! A3 A(2,1,18) 108.8345 -DE/DX = 0.0 ! ! A4 A(6,1,7) 111.0691 -DE/DX = 0.0 ! ! A5 A(6,1,18) 106.0767 -DE/DX = 0.0 ! ! A6 A(7,1,18) 109.7826 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.4404 -DE/DX = 0.0 ! ! A8 A(1,2,8) 121.5122 -DE/DX = 0.0 ! ! A9 A(3,2,8) 124.0474 -DE/DX = 0.0 ! ! A10 A(2,3,4) 114.4404 -DE/DX = 0.0 ! ! A11 A(2,3,9) 124.0474 -DE/DX = 0.0 ! ! A12 A(4,3,9) 121.5122 -DE/DX = 0.0 ! ! A13 A(3,4,5) 108.2598 -DE/DX = 0.0 ! ! A14 A(3,4,10) 112.5824 -DE/DX = 0.0 ! ! A15 A(3,4,15) 108.8345 -DE/DX = 0.0 ! ! A16 A(5,4,10) 111.0691 -DE/DX = 0.0 ! ! A17 A(5,4,15) 106.0767 -DE/DX = 0.0 ! ! A18 A(10,4,15) 109.7826 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.3727 -DE/DX = 0.0 ! ! A20 A(4,5,11) 109.5385 -DE/DX = 0.0 ! ! A21 A(4,5,14) 109.2239 -DE/DX = 0.0 ! ! A22 A(6,5,11) 110.8462 -DE/DX = 0.0 ! ! A23 A(6,5,14) 110.98 -DE/DX = 0.0 ! ! A24 A(11,5,14) 106.8328 -DE/DX = 0.0 ! ! A25 A(1,6,5) 109.3727 -DE/DX = 0.0 ! ! A26 A(1,6,12) 109.224 -DE/DX = 0.0 ! ! A27 A(1,6,13) 109.5385 -DE/DX = 0.0 ! ! A28 A(5,6,12) 110.98 -DE/DX = 0.0 ! ! A29 A(5,6,13) 110.8462 -DE/DX = 0.0 ! ! A30 A(12,6,13) 106.8328 -DE/DX = 0.0 ! ! A31 A(4,15,16) 113.7505 -DE/DX = 0.0 ! ! A32 A(4,15,18) 109.5189 -DE/DX = 0.0 ! ! A33 A(4,15,19) 109.3554 -DE/DX = 0.0 ! ! A34 A(16,15,18) 104.9215 -DE/DX = 0.0 ! ! A35 A(16,15,19) 107.2745 -DE/DX = 0.0 ! ! A36 A(18,15,19) 111.9964 -DE/DX = 0.0 ! ! A37 A(15,16,17) 108.7576 -DE/DX = 0.0 ! ! A38 A(16,17,20) 110.5274 -DE/DX = 0.0 ! ! A39 A(16,17,21) 108.8078 -DE/DX = 0.0 ! ! A40 A(16,17,23) 108.0348 -DE/DX = 0.0 ! ! A41 A(20,17,21) 110.0783 -DE/DX = 0.0 ! ! A42 A(20,17,23) 110.5274 -DE/DX = 0.0 ! ! A43 A(21,17,23) 108.8078 -DE/DX = 0.0 ! ! A44 A(1,18,15) 109.5189 -DE/DX = 0.0 ! ! A45 A(1,18,22) 109.3555 -DE/DX = 0.0 ! ! A46 A(1,18,23) 113.7505 -DE/DX = 0.0 ! ! A47 A(15,18,22) 111.9964 -DE/DX = 0.0 ! ! A48 A(15,18,23) 104.9215 -DE/DX = 0.0 ! ! A49 A(22,18,23) 107.2745 -DE/DX = 0.0 ! ! A50 A(17,23,18) 108.7576 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 57.749 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -122.2997 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.0751 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.8762 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) -57.1265 -DE/DX = 0.0 ! ! D6 D(18,1,2,8) 122.8248 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -54.7007 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 66.9376 -DE/DX = 0.0 ! ! D9 D(2,1,6,13) -176.3722 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -178.7878 -DE/DX = 0.0 ! ! D11 D(7,1,6,12) -57.1495 -DE/DX = 0.0 ! ! D12 D(7,1,6,13) 59.5407 -DE/DX = 0.0 ! ! D13 D(18,1,6,5) 61.9709 -DE/DX = 0.0 ! ! D14 D(18,1,6,12) -176.3908 -DE/DX = 0.0 ! ! D15 D(18,1,6,13) -59.7006 -DE/DX = 0.0 ! ! D16 D(2,1,18,15) 54.2165 -DE/DX = 0.0 ! ! D17 D(2,1,18,22) 177.2901 -DE/DX = 0.0 ! ! D18 D(2,1,18,23) -62.8135 -DE/DX = 0.0 ! ! D19 D(6,1,18,15) -62.068 -DE/DX = 0.0 ! ! D20 D(6,1,18,22) 61.0056 -DE/DX = 0.0 ! ! D21 D(6,1,18,23) -179.098 -DE/DX = 0.0 ! ! D22 D(7,1,18,15) 177.8495 -DE/DX = 0.0 ! ! D23 D(7,1,18,22) -59.0769 -DE/DX = 0.0 ! ! D24 D(7,1,18,23) 60.8195 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,3,9) 179.9499 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) -179.9499 -DE/DX = 0.0 ! ! D28 D(8,2,3,9) 0.0 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -57.749 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 179.0751 -DE/DX = 0.0 ! ! D31 D(2,3,4,15) 57.1265 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) 122.2997 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) -0.8762 -DE/DX = 0.0 ! ! D34 D(9,3,4,15) -122.8248 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 54.7008 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 176.3722 -DE/DX = 0.0 ! ! D37 D(3,4,5,14) -66.9376 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) 178.7878 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -59.5407 -DE/DX = 0.0 ! ! D40 D(10,4,5,14) 57.1495 -DE/DX = 0.0 ! ! D41 D(15,4,5,6) -61.9709 -DE/DX = 0.0 ! ! D42 D(15,4,5,11) 59.7006 -DE/DX = 0.0 ! ! D43 D(15,4,5,14) 176.3908 -DE/DX = 0.0 ! ! D44 D(3,4,15,16) 62.8136 -DE/DX = 0.0 ! ! D45 D(3,4,15,18) -54.2165 -DE/DX = 0.0 ! ! D46 D(3,4,15,19) -177.2901 -DE/DX = 0.0 ! ! D47 D(5,4,15,16) 179.0981 -DE/DX = 0.0 ! ! D48 D(5,4,15,18) 62.0681 -DE/DX = 0.0 ! ! D49 D(5,4,15,19) -61.0055 -DE/DX = 0.0 ! ! D50 D(10,4,15,16) -60.8194 -DE/DX = 0.0 ! ! D51 D(10,4,15,18) -177.8494 -DE/DX = 0.0 ! ! D52 D(10,4,15,19) 59.077 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D54 D(4,5,6,12) -120.5731 -DE/DX = 0.0 ! ! D55 D(4,5,6,13) 120.8796 -DE/DX = 0.0 ! ! D56 D(11,5,6,1) -120.8797 -DE/DX = 0.0 ! ! D57 D(11,5,6,12) 118.5472 -DE/DX = 0.0 ! ! D58 D(11,5,6,13) 0.0 -DE/DX = 0.0 ! ! D59 D(14,5,6,1) 120.5731 -DE/DX = 0.0 ! ! D60 D(14,5,6,12) 0.0 -DE/DX = 0.0 ! ! D61 D(14,5,6,13) -118.5473 -DE/DX = 0.0 ! ! D62 D(4,15,16,17) -106.8086 -DE/DX = 0.0 ! ! D63 D(18,15,16,17) 12.8631 -DE/DX = 0.0 ! ! D64 D(19,15,16,17) 132.1247 -DE/DX = 0.0 ! ! D65 D(4,15,18,1) -0.0001 -DE/DX = 0.0 ! ! D66 D(4,15,18,22) -121.496 -DE/DX = 0.0 ! ! D67 D(4,15,18,23) 122.4584 -DE/DX = 0.0 ! ! D68 D(16,15,18,1) -122.4586 -DE/DX = 0.0 ! ! D69 D(16,15,18,22) 116.0455 -DE/DX = 0.0 ! ! D70 D(16,15,18,23) -0.0001 -DE/DX = 0.0 ! ! D71 D(19,15,18,1) 121.4959 -DE/DX = 0.0 ! ! D72 D(19,15,18,22) -0.0001 -DE/DX = 0.0 ! ! D73 D(19,15,18,23) -116.0456 -DE/DX = 0.0 ! ! D74 D(15,16,17,20) 99.5665 -DE/DX = 0.0 ! ! D75 D(15,16,17,21) -139.4507 -DE/DX = 0.0 ! ! D76 D(15,16,17,23) -21.477 -DE/DX = 0.0 ! ! D77 D(16,17,23,18) 21.4769 -DE/DX = 0.0 ! ! D78 D(20,17,23,18) -99.5666 -DE/DX = 0.0 ! ! D79 D(21,17,23,18) 139.4506 -DE/DX = 0.0 ! ! D80 D(1,18,23,17) 106.8087 -DE/DX = 0.0 ! ! D81 D(15,18,23,17) -12.8629 -DE/DX = 0.0 ! ! D82 D(22,18,23,17) -132.1246 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.774412 -1.294515 0.110113 2 6 0 0.675398 -0.669497 1.482243 3 6 0 0.675311 0.669251 1.482395 4 6 0 0.774243 1.294594 0.110407 5 6 0 2.077181 0.778191 -0.568391 6 6 0 2.077282 -0.777789 -0.568568 7 1 0 0.755672 -2.387768 0.144138 8 1 0 0.609873 -1.277995 2.380154 9 1 0 0.609706 1.277537 2.380445 10 1 0 0.755361 2.387836 0.144680 11 1 0 2.137314 1.168850 -1.592189 12 1 0 2.944524 -1.169541 -0.028610 13 1 0 2.137465 -1.168207 -1.592455 14 1 0 2.944372 1.169933 -0.028343 15 6 0 -0.397628 0.776963 -0.760889 16 8 0 -1.683866 1.143748 -0.269356 17 6 0 -2.301577 -0.000179 0.285568 18 6 0 -0.397528 -0.776839 -0.761065 19 1 0 -0.306656 1.187983 -1.773963 20 1 0 -2.200074 -0.000296 1.380618 21 1 0 -3.362034 -0.000217 0.005728 22 1 0 -0.306504 -1.187618 -1.774232 23 8 0 -1.683717 -1.143902 -0.269613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511023 0.000000 3 C 2.397781 1.338748 0.000000 4 C 2.589109 2.397781 1.511023 0.000000 5 C 2.540411 2.875047 2.486530 1.557268 0.000000 6 C 1.557268 2.486530 2.875047 2.540411 1.555980 7 H 1.093942 2.179317 3.338076 3.682562 3.503909 8 H 2.276056 1.086650 2.145233 3.434674 3.882630 9 H 3.434674 2.145233 1.086650 2.276056 3.331435 10 H 3.682562 3.338076 2.179317 1.093942 2.201507 11 H 3.289909 3.868960 3.440948 2.184630 1.097449 12 H 2.178130 2.771580 3.288407 3.286549 2.199388 13 H 2.184630 3.440948 3.868960 3.289909 2.200184 14 H 3.286549 3.288406 2.771579 2.178130 1.094136 15 C 2.534432 2.876677 2.489001 1.549317 2.482285 16 O 3.483139 3.452837 2.976490 2.491842 3.790584 17 C 3.341825 3.277560 3.277559 3.341824 4.528645 18 C 1.549317 2.489000 2.876677 2.534432 2.929065 19 H 3.298674 3.875247 3.440524 2.174985 2.702594 20 H 3.483784 2.954065 2.954064 3.483782 4.764408 21 H 4.335469 4.350734 4.350734 4.335468 5.524544 22 H 2.174985 3.440524 3.875247 3.298675 3.316686 23 O 2.491841 2.976489 3.452835 3.483138 4.234154 6 7 8 9 10 6 C 0.000000 7 H 2.201507 0.000000 8 H 3.331435 2.500524 0.000000 9 H 3.882630 4.296141 2.555532 0.000000 10 H 3.503909 4.775603 4.296141 2.500524 0.000000 11 H 2.200184 4.192051 4.909139 4.257607 2.532278 12 H 1.094136 2.510975 3.356264 4.152482 4.180597 13 H 1.097449 2.532279 4.257607 4.909139 4.192051 14 H 2.199388 4.180597 4.152481 3.356263 2.510975 15 C 2.929065 3.487792 3.886395 3.336656 2.178153 16 O 4.234155 4.312068 4.259811 3.507110 2.769298 17 C 4.528645 3.881668 3.807446 3.807445 3.881667 18 C 2.482285 2.178153 3.336656 3.886395 3.487792 19 H 3.316685 4.194478 4.917089 4.255213 2.499744 20 H 4.764409 3.995665 3.244594 3.244592 3.995662 21 H 5.524545 4.761834 4.800694 4.800693 4.761833 22 H 2.702595 2.499743 4.255213 4.917089 4.194479 23 O 3.790584 2.769298 3.507108 4.259808 4.312066 11 12 13 14 15 11 H 0.000000 12 H 2.926507 0.000000 13 H 2.337057 1.759818 0.000000 14 H 1.759818 2.339473 2.926507 0.000000 15 C 2.696399 3.936381 3.301801 3.443838 0.000000 16 O 4.043752 5.179890 4.658143 4.634583 1.424971 17 C 4.959471 5.384022 4.959471 5.384021 2.307389 18 C 3.301802 3.443838 2.696399 3.936381 1.553802 19 H 2.450795 4.378853 3.399751 3.690081 1.097056 20 H 5.386782 5.460765 5.386783 5.460763 2.904995 21 H 5.844902 6.414139 5.844902 6.414138 3.159021 22 H 3.399754 3.690082 2.450796 4.378855 2.212407 23 O 4.658144 4.634583 4.043753 5.179889 2.363282 16 17 18 19 20 16 O 0.000000 17 C 1.413534 0.000000 18 C 2.363281 2.307389 0.000000 19 H 2.040222 3.103724 2.212407 0.000000 20 H 2.073095 1.099744 2.904995 3.866318 0.000000 21 H 2.049531 1.096759 3.159021 3.730208 1.800131 22 H 3.097910 3.103724 1.097056 2.375602 3.866319 23 O 2.287651 1.413534 1.424971 3.097912 2.073095 21 22 23 21 H 0.000000 22 H 3.730207 0.000000 23 O 2.049531 2.040222 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731390 -1.294567 0.107612 2 6 0 0.632417 -0.669542 1.479742 3 6 0 0.632416 0.669206 1.479894 4 6 0 0.731389 1.294542 0.107906 5 6 0 2.034293 0.778055 -0.570892 6 6 0 2.034293 -0.777925 -0.571069 7 1 0 0.712580 -2.387818 0.141637 8 1 0 0.566852 -1.278036 2.377653 9 1 0 0.566851 1.277496 2.377944 10 1 0 0.712578 2.387786 0.142179 11 1 0 2.094451 1.168711 -1.594691 12 1 0 2.901511 -1.169733 -0.031111 13 1 0 2.094451 -1.168347 -1.594957 14 1 0 2.901510 1.169741 -0.030844 15 6 0 -0.440516 0.776987 -0.763390 16 8 0 -1.726730 1.143856 -0.271857 17 6 0 -2.344515 -0.000032 0.283066 18 6 0 -0.440516 -0.776815 -0.763566 19 1 0 -0.349517 1.188002 -1.776464 20 1 0 -2.243012 -0.000155 1.378116 21 1 0 -3.404972 -0.000001 0.003227 22 1 0 -0.349518 -1.187600 -1.776733 23 8 0 -1.726729 -1.143795 -0.272114 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406887 1.1622965 1.0592403 ********************************************************************** 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 -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09738 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23840 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56468 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70834 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21594 1.27201 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63616 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95744 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81970 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14582 4.02867 4.18226 4.20413 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S -0.00001 0.00001 0.00004 0.00138 0.00137 2 2S -0.00005 0.00006 0.00017 -0.00022 -0.00041 3 2PX 0.00004 -0.00005 0.00002 0.00008 -0.00020 4 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 5 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00029 6 3S -0.00011 -0.00001 -0.00110 0.00326 0.00560 7 3PX -0.00017 0.00030 0.00020 -0.00182 -0.00267 8 3PY 0.00005 -0.00017 -0.00067 0.00046 0.00144 9 3PZ 0.00006 -0.00027 -0.00051 -0.00050 -0.00020 10 4XX -0.00003 0.00000 0.00000 -0.00021 -0.00014 11 4YY -0.00003 0.00001 0.00001 -0.00011 -0.00020 12 4ZZ -0.00001 0.00002 0.00003 -0.00024 -0.00024 13 4XY -0.00002 0.00003 0.00004 -0.00002 -0.00007 14 4XZ 0.00002 0.00000 0.00003 -0.00006 -0.00006 15 4YZ 0.00000 -0.00001 -0.00003 0.00003 0.00002 16 2 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 17 2S 0.00000 -0.00006 -0.00010 -0.00028 -0.00057 18 2PX 0.00003 -0.00002 0.00006 0.00001 -0.00003 19 2PY 0.00000 -0.00004 -0.00003 -0.00007 0.00006 20 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 21 3S 0.00009 0.00025 0.00091 0.00003 0.00294 22 3PX -0.00003 -0.00003 -0.00005 0.00001 -0.00009 23 3PY 0.00002 0.00005 -0.00012 0.00040 0.00207 24 3PZ -0.00001 -0.00019 -0.00044 -0.00041 -0.00107 25 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00016 26 4YY -0.00003 0.00000 -0.00004 -0.00009 -0.00020 27 4ZZ -0.00002 0.00000 -0.00002 -0.00008 -0.00014 28 4XY -0.00002 0.00000 0.00001 -0.00006 -0.00009 29 4XZ -0.00001 0.00002 -0.00001 0.00008 0.00011 30 4YZ 0.00000 0.00001 0.00002 0.00003 -0.00007 31 3 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 32 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 33 2PX -0.00003 -0.00002 0.00006 0.00001 0.00003 34 2PY 0.00000 0.00004 0.00003 0.00007 0.00006 35 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 36 3S -0.00008 0.00025 0.00091 0.00003 -0.00294 37 3PX 0.00003 -0.00003 -0.00005 0.00001 0.00009 38 3PY 0.00002 -0.00005 0.00012 -0.00040 0.00207 39 3PZ 0.00001 -0.00019 -0.00044 -0.00041 0.00107 40 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 41 4YY 0.00003 0.00000 -0.00004 -0.00009 0.00020 42 4ZZ 0.00002 0.00000 -0.00002 -0.00008 0.00014 43 4XY -0.00002 0.00000 -0.00001 0.00006 -0.00009 44 4XZ 0.00001 0.00002 -0.00001 0.00008 -0.00011 45 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00007 46 4 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00137 47 2S 0.00005 0.00006 0.00017 -0.00022 0.00041 48 2PX -0.00004 -0.00005 0.00002 0.00008 0.00020 49 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 50 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 51 3S 0.00011 -0.00001 -0.00110 0.00326 -0.00560 52 3PX 0.00018 0.00030 0.00020 -0.00182 0.00267 53 3PY 0.00005 0.00016 0.00067 -0.00046 0.00144 54 3PZ -0.00006 -0.00027 -0.00051 -0.00050 0.00020 55 4XX 0.00003 0.00000 0.00000 -0.00021 0.00014 56 4YY 0.00003 0.00001 0.00001 -0.00011 0.00020 57 4ZZ 0.00001 0.00002 0.00003 -0.00024 0.00024 58 4XY -0.00002 -0.00003 -0.00004 0.00002 -0.00007 59 4XZ -0.00002 0.00000 0.00003 -0.00006 0.00006 60 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 61 5 C 1S 0.00002 0.00002 -0.00002 -0.00007 0.00008 62 2S 0.00011 0.00010 -0.00006 -0.00018 0.00024 63 2PX -0.00003 -0.00003 0.00001 0.00010 -0.00014 64 2PY 0.00001 -0.00002 0.00003 0.00002 0.00004 65 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00003 66 3S -0.00067 -0.00047 0.00016 0.00054 -0.00079 67 3PX 0.00045 0.00026 -0.00025 -0.00044 0.00097 68 3PY 0.00011 -0.00007 -0.00014 0.00009 -0.00025 69 3PZ 0.00013 0.00002 -0.00002 -0.00038 0.00078 70 4XX 0.00001 0.00001 0.00002 0.00001 0.00000 71 4YY 0.00003 0.00004 -0.00003 -0.00006 0.00009 72 4ZZ 0.00003 0.00005 -0.00001 -0.00006 0.00009 73 4XY 0.00000 0.00002 0.00001 -0.00002 -0.00004 74 4XZ 0.00001 0.00000 -0.00002 0.00003 -0.00005 75 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 76 6 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00008 77 2S -0.00011 0.00010 -0.00006 -0.00018 -0.00024 78 2PX 0.00003 -0.00003 0.00001 0.00010 0.00014 79 2PY 0.00001 0.00002 -0.00003 -0.00002 0.00004 80 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00003 81 3S 0.00066 -0.00048 0.00016 0.00054 0.00079 82 3PX -0.00045 0.00027 -0.00025 -0.00044 -0.00097 83 3PY 0.00012 0.00007 0.00014 -0.00009 -0.00025 84 3PZ -0.00013 0.00002 -0.00002 -0.00038 -0.00078 85 4XX -0.00001 0.00001 0.00002 0.00001 0.00000 86 4YY -0.00003 0.00004 -0.00003 -0.00006 -0.00009 87 4ZZ -0.00003 0.00005 -0.00001 -0.00006 -0.00009 88 4XY 0.00000 -0.00002 -0.00001 0.00002 -0.00004 89 4XZ -0.00001 0.00000 -0.00002 0.00003 0.00005 90 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 91 7 H 1S -0.00001 0.00001 0.00001 -0.00016 -0.00014 92 2S 0.00003 -0.00006 -0.00021 0.00006 -0.00002 93 8 H 1S 0.00000 0.00000 0.00000 0.00008 0.00008 94 2S -0.00002 0.00008 -0.00001 0.00025 0.00057 95 9 H 1S 0.00000 0.00000 0.00000 0.00008 -0.00008 96 2S 0.00002 0.00008 -0.00001 0.00025 -0.00057 97 10 H 1S 0.00001 0.00001 0.00001 -0.00016 0.00014 98 2S -0.00003 -0.00006 -0.00021 0.00006 0.00002 99 11 H 1S 0.00006 0.00004 -0.00003 -0.00005 0.00012 100 2S 0.00004 0.00003 0.00001 -0.00041 0.00053 101 12 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 102 2S 0.00014 -0.00006 0.00011 0.00041 0.00062 103 13 H 1S -0.00006 0.00004 -0.00003 -0.00005 -0.00012 104 2S -0.00004 0.00004 0.00001 -0.00041 -0.00053 105 14 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 106 2S -0.00015 -0.00006 0.00011 0.00041 -0.00062 107 15 C 1S 0.00001 -0.00001 -0.00018 0.70223 -0.70255 108 2S 0.00011 0.00017 -0.00039 0.03514 -0.03645 109 2PX -0.00026 -0.00020 -0.00002 -0.00041 0.00029 110 2PY 0.00009 0.00010 0.00016 -0.00008 -0.00005 111 2PZ 0.00011 0.00006 -0.00002 0.00038 -0.00042 112 3S -0.00158 -0.00119 0.00121 -0.01053 0.02515 113 3PX 0.00142 0.00073 -0.00080 -0.00035 0.00035 114 3PY -0.00030 -0.00041 -0.00052 -0.00067 -0.00479 115 3PZ -0.00047 -0.00007 0.00087 -0.00144 0.00404 116 4XX 0.00018 0.00011 0.00012 -0.00611 0.00583 117 4YY 0.00010 0.00000 -0.00007 -0.00643 0.00583 118 4ZZ 0.00004 0.00001 -0.00007 -0.00609 0.00574 119 4XY -0.00006 -0.00007 0.00004 -0.00006 -0.00001 120 4XZ -0.00005 -0.00004 -0.00014 -0.00009 0.00008 121 4YZ 0.00002 0.00004 -0.00001 -0.00010 -0.00002 122 16 O 1S 0.70505 0.69881 -0.00008 -0.00006 0.00017 123 2S 0.01822 0.01813 -0.00003 -0.00006 0.00059 124 2PX 0.00024 0.00023 0.00010 -0.00009 0.00006 125 2PY -0.00060 -0.00056 0.00002 -0.00001 -0.00003 126 2PZ 0.00006 0.00008 -0.00005 0.00006 0.00001 127 3S 0.00959 0.00937 0.00131 0.00086 -0.00504 128 3PX 0.00036 0.00022 -0.00064 0.00051 -0.00128 129 3PY -0.00022 -0.00040 0.00028 0.00047 0.00055 130 3PZ -0.00006 -0.00009 0.00027 -0.00028 -0.00009 131 4XX -0.00588 -0.00581 -0.00019 -0.00036 0.00057 132 4YY -0.00587 -0.00589 -0.00050 -0.00002 0.00045 133 4ZZ -0.00586 -0.00579 0.00001 -0.00012 0.00035 134 4XY -0.00001 0.00000 -0.00017 0.00009 -0.00012 135 4XZ 0.00000 0.00004 0.00016 0.00021 -0.00028 136 4YZ 0.00002 0.00002 0.00022 0.00000 0.00009 137 17 C 1S 0.00000 0.00002 0.99304 0.00006 0.00000 138 2S 0.00000 0.00040 0.04870 -0.00069 0.00000 139 2PX 0.00000 0.00019 0.00080 -0.00002 0.00000 140 2PY 0.00044 0.00000 0.00000 0.00000 0.00016 141 2PZ 0.00000 -0.00021 -0.00058 -0.00010 0.00000 142 3S -0.00001 -0.00295 -0.01382 0.00293 0.00000 143 3PX 0.00000 -0.00061 -0.00078 0.00182 0.00000 144 3PY -0.00122 0.00001 0.00000 0.00000 0.00006 145 3PZ 0.00000 0.00072 -0.00013 -0.00027 0.00000 146 4XX 0.00000 0.00009 -0.00874 0.00009 0.00000 147 4YY 0.00000 0.00037 -0.00872 -0.00003 0.00000 148 4ZZ 0.00000 0.00008 -0.00879 -0.00011 0.00000 149 4XY 0.00012 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 -0.00007 -0.00005 -0.00020 0.00000 151 4YZ -0.00015 0.00000 0.00000 0.00000 0.00004 152 18 C 1S -0.00001 -0.00001 -0.00018 0.70220 0.70258 153 2S -0.00011 0.00017 -0.00039 0.03513 0.03645 154 2PX 0.00026 -0.00021 -0.00002 -0.00041 -0.00029 155 2PY 0.00009 -0.00010 -0.00016 0.00008 -0.00005 156 2PZ -0.00011 0.00007 -0.00002 0.00038 0.00042 157 3S 0.00157 -0.00121 0.00121 -0.01053 -0.02515 158 3PX -0.00141 0.00074 -0.00080 -0.00035 -0.00035 159 3PY -0.00030 0.00041 0.00052 0.00067 -0.00479 160 3PZ 0.00047 -0.00007 0.00087 -0.00144 -0.00404 161 4XX -0.00018 0.00011 0.00012 -0.00611 -0.00583 162 4YY -0.00010 0.00000 -0.00007 -0.00643 -0.00583 163 4ZZ -0.00004 0.00001 -0.00007 -0.00609 -0.00574 164 4XY -0.00006 0.00007 -0.00004 0.00006 -0.00001 165 4XZ 0.00005 -0.00004 -0.00014 -0.00009 -0.00008 166 4YZ 0.00002 -0.00004 0.00001 0.00010 -0.00002 167 19 H 1S 0.00005 0.00008 0.00006 -0.00019 -0.00019 168 2S -0.00002 0.00011 0.00025 0.00155 -0.00120 169 20 H 1S 0.00000 0.00015 -0.00003 -0.00018 0.00000 170 2S 0.00000 -0.00004 0.00287 -0.00048 0.00000 171 21 H 1S 0.00000 0.00017 -0.00018 -0.00001 0.00000 172 2S 0.00000 0.00010 0.00232 0.00039 0.00000 173 22 H 1S -0.00005 0.00008 0.00006 -0.00019 0.00019 174 2S 0.00002 0.00010 0.00025 0.00155 0.00120 175 23 O 1S -0.69881 0.70506 -0.00008 -0.00006 -0.00017 176 2S -0.01805 0.01829 -0.00003 -0.00006 -0.00059 177 2PX -0.00024 0.00024 0.00010 -0.00009 -0.00006 178 2PY -0.00059 0.00056 -0.00002 0.00001 -0.00003 179 2PZ -0.00005 0.00008 -0.00005 0.00006 -0.00001 180 3S -0.00950 0.00946 0.00131 0.00086 0.00504 181 3PX -0.00035 0.00022 -0.00064 0.00051 0.00128 182 3PY -0.00022 0.00040 -0.00028 -0.00047 0.00055 183 3PZ 0.00006 -0.00009 0.00027 -0.00028 0.00009 184 4XX 0.00583 -0.00586 -0.00019 -0.00036 -0.00057 185 4YY 0.00581 -0.00594 -0.00050 -0.00002 -0.00045 186 4ZZ 0.00581 -0.00584 0.00001 -0.00012 -0.00035 187 4XY -0.00001 0.00000 0.00017 -0.00009 -0.00012 188 4XZ 0.00000 0.00004 0.00016 0.00021 0.00028 189 4YZ 0.00002 -0.00002 -0.00022 0.00000 0.00009 6 7 8 9 10 O O O O O Eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 1 1 C 1S 0.70249 0.70186 -0.01908 0.01842 -0.00880 2 2S 0.03805 0.03553 -0.00108 0.00107 -0.00038 3 2PX 0.00010 0.00001 -0.00007 -0.00012 0.00002 4 2PY 0.00083 0.00022 -0.00002 -0.00001 0.00002 5 2PZ -0.00007 0.00001 0.00001 0.00014 -0.00007 6 3S -0.03051 -0.01481 0.00272 -0.00370 0.00107 7 3PX 0.00069 0.00032 0.00118 -0.00114 -0.00020 8 3PY -0.00993 -0.00123 0.00000 -0.00030 -0.00001 9 3PZ 0.00008 0.00007 -0.00067 0.00064 0.00118 10 4XX -0.00582 -0.00633 -0.00003 0.00001 0.00000 11 4YY -0.00555 -0.00602 0.00011 -0.00003 0.00012 12 4ZZ -0.00572 -0.00626 0.00000 -0.00002 -0.00013 13 4XY 0.00005 0.00002 -0.00004 0.00004 -0.00001 14 4XZ 0.00000 0.00000 0.00006 -0.00008 0.00000 15 4YZ -0.00004 -0.00001 0.00001 -0.00001 -0.00003 16 2 C 1S 0.00821 0.00867 -0.00103 0.00086 0.70187 17 2S 0.00022 0.00022 -0.00037 0.00048 0.03493 18 2PX 0.00003 0.00002 -0.00004 0.00000 -0.00006 19 2PY 0.00007 0.00000 -0.00009 -0.00004 -0.00010 20 2PZ -0.00022 0.00001 0.00012 -0.00015 -0.00031 21 3S 0.01109 0.00312 0.00051 -0.00287 -0.00733 22 3PX 0.00047 0.00004 0.00010 -0.00019 0.00012 23 3PY 0.00127 -0.00053 0.00035 -0.00147 0.00031 24 3PZ -0.00658 -0.00145 -0.00061 0.00139 0.00128 25 4XX -0.00013 -0.00021 -0.00010 0.00010 -0.00666 26 4YY -0.00012 -0.00011 -0.00008 0.00013 -0.00654 27 4ZZ -0.00009 -0.00021 -0.00008 0.00007 -0.00656 28 4XY 0.00002 0.00002 0.00004 -0.00005 0.00001 29 4XZ -0.00002 0.00000 -0.00007 0.00008 -0.00004 30 4YZ -0.00011 -0.00017 0.00005 0.00004 -0.00013 31 3 C 1S -0.00821 0.00867 -0.00103 -0.00086 0.70185 32 2S -0.00022 0.00022 -0.00037 -0.00048 0.03493 33 2PX -0.00003 0.00002 -0.00004 0.00000 -0.00006 34 2PY 0.00007 0.00000 0.00009 -0.00004 0.00010 35 2PZ 0.00022 0.00001 0.00012 0.00015 -0.00031 36 3S -0.01109 0.00312 0.00051 0.00287 -0.00733 37 3PX -0.00047 0.00004 0.00010 0.00019 0.00012 38 3PY 0.00127 0.00053 -0.00035 -0.00147 -0.00031 39 3PZ 0.00658 -0.00145 -0.00061 -0.00139 0.00128 40 4XX 0.00013 -0.00021 -0.00010 -0.00010 -0.00666 41 4YY 0.00012 -0.00011 -0.00008 -0.00013 -0.00654 42 4ZZ 0.00009 -0.00021 -0.00008 -0.00007 -0.00656 43 4XY 0.00002 -0.00002 -0.00004 -0.00005 -0.00001 44 4XZ 0.00002 0.00000 -0.00007 -0.00008 -0.00004 45 4YZ -0.00011 0.00017 -0.00005 0.00004 0.00013 46 4 C 1S -0.70239 0.70196 -0.01908 -0.01842 -0.00880 47 2S -0.03804 0.03554 -0.00108 -0.00107 -0.00038 48 2PX -0.00010 0.00001 -0.00007 0.00012 0.00002 49 2PY 0.00083 -0.00022 0.00002 -0.00001 -0.00002 50 2PZ 0.00007 0.00001 0.00001 -0.00014 -0.00007 51 3S 0.03051 -0.01482 0.00272 0.00370 0.00107 52 3PX -0.00069 0.00032 0.00118 0.00114 -0.00020 53 3PY -0.00993 0.00123 0.00000 -0.00030 0.00001 54 3PZ -0.00008 0.00007 -0.00067 -0.00064 0.00118 55 4XX 0.00582 -0.00633 -0.00003 -0.00001 0.00000 56 4YY 0.00555 -0.00602 0.00011 0.00003 0.00012 57 4ZZ 0.00572 -0.00626 0.00000 0.00002 -0.00013 58 4XY 0.00005 -0.00002 0.00004 0.00004 0.00001 59 4XZ 0.00000 0.00000 0.00006 0.00008 0.00000 60 4YZ -0.00004 0.00001 -0.00001 -0.00001 0.00003 61 5 C 1S -0.01821 0.01893 0.70185 0.70214 0.00065 62 2S -0.00034 0.00072 0.03527 0.03603 -0.00030 63 2PX 0.00038 -0.00004 -0.00016 -0.00020 0.00003 64 2PY 0.00008 0.00002 -0.00002 -0.00005 0.00009 65 2PZ -0.00021 0.00002 0.00003 0.00002 -0.00016 66 3S -0.01018 0.00309 -0.01008 -0.01945 0.00094 67 3PX 0.00358 -0.00116 0.00088 0.00172 -0.00041 68 3PY 0.00114 0.00043 -0.00092 0.00303 -0.00012 69 3PZ -0.00154 0.00056 -0.00030 -0.00047 0.00087 70 4XX 0.00020 -0.00036 -0.00638 -0.00609 -0.00007 71 4YY 0.00026 -0.00029 -0.00664 -0.00597 -0.00014 72 4ZZ 0.00022 -0.00032 -0.00628 -0.00603 -0.00008 73 4XY -0.00013 0.00014 0.00007 -0.00003 0.00000 74 4XZ 0.00000 0.00005 0.00008 0.00008 -0.00009 75 4YZ 0.00008 -0.00008 -0.00002 0.00002 0.00001 76 6 C 1S 0.01822 0.01892 0.70187 -0.70212 0.00065 77 2S 0.00034 0.00072 0.03528 -0.03603 -0.00030 78 2PX -0.00038 -0.00004 -0.00016 0.00020 0.00003 79 2PY 0.00008 -0.00002 0.00002 -0.00005 -0.00009 80 2PZ 0.00021 0.00002 0.00003 -0.00002 -0.00016 81 3S 0.01018 0.00309 -0.01008 0.01945 0.00094 82 3PX -0.00358 -0.00116 0.00088 -0.00172 -0.00041 83 3PY 0.00114 -0.00043 0.00092 0.00303 0.00012 84 3PZ 0.00154 0.00056 -0.00030 0.00047 0.00087 85 4XX -0.00020 -0.00036 -0.00638 0.00609 -0.00007 86 4YY -0.00026 -0.00029 -0.00664 0.00597 -0.00014 87 4ZZ -0.00022 -0.00032 -0.00628 0.00603 -0.00008 88 4XY -0.00013 -0.00014 -0.00007 -0.00003 0.00000 89 4XZ 0.00000 0.00005 0.00008 -0.00008 -0.00009 90 4YZ 0.00008 0.00008 0.00002 0.00002 -0.00001 91 7 H 1S -0.00011 -0.00001 -0.00015 0.00014 -0.00005 92 2S -0.00028 0.00187 -0.00012 0.00029 -0.00010 93 8 H 1S 0.00006 -0.00014 0.00007 -0.00007 -0.00038 94 2S 0.00131 0.00017 0.00026 -0.00055 0.00112 95 9 H 1S -0.00006 -0.00014 0.00007 0.00007 -0.00038 96 2S -0.00131 0.00017 0.00026 0.00055 0.00112 97 10 H 1S 0.00011 -0.00001 -0.00015 -0.00014 -0.00005 98 2S 0.00028 0.00187 -0.00012 -0.00029 -0.00010 99 11 H 1S 0.00036 -0.00011 -0.00009 0.00030 0.00002 100 2S 0.00016 -0.00010 0.00187 0.00200 0.00048 101 12 H 1S -0.00031 -0.00011 -0.00012 -0.00020 -0.00013 102 2S 0.00000 -0.00008 0.00177 -0.00180 -0.00012 103 13 H 1S -0.00036 -0.00011 -0.00009 -0.00030 0.00002 104 2S -0.00016 -0.00010 0.00187 -0.00200 0.00048 105 14 H 1S 0.00031 -0.00011 -0.00012 0.00020 -0.00013 106 2S 0.00000 -0.00008 0.00177 0.00180 -0.00012 107 15 C 1S 0.00170 -0.00159 0.00005 0.00003 0.00001 108 2S 0.00105 -0.00044 -0.00011 -0.00018 -0.00033 109 2PX -0.00026 0.00006 -0.00006 -0.00007 -0.00005 110 2PY 0.00009 0.00007 -0.00001 -0.00004 0.00014 111 2PZ -0.00013 -0.00004 0.00007 0.00007 -0.00015 112 3S -0.01369 0.00401 -0.00018 0.00028 0.00124 113 3PX -0.00266 0.00090 0.00090 0.00159 -0.00015 114 3PY 0.00157 0.00046 -0.00019 -0.00048 -0.00009 115 3PZ -0.00427 0.00121 -0.00062 -0.00146 0.00106 116 4XX -0.00005 -0.00016 -0.00004 -0.00005 -0.00003 117 4YY 0.00013 -0.00014 -0.00005 -0.00008 -0.00015 118 4ZZ 0.00015 -0.00020 -0.00006 -0.00007 -0.00005 119 4XY 0.00011 -0.00013 0.00003 -0.00004 -0.00002 120 4XZ 0.00007 -0.00006 0.00006 0.00003 0.00002 121 4YZ 0.00010 -0.00007 -0.00003 0.00000 0.00005 122 16 O 1S -0.00003 -0.00001 -0.00006 -0.00006 0.00008 123 2S -0.00019 -0.00004 -0.00028 -0.00026 0.00041 124 2PX 0.00004 -0.00003 -0.00005 -0.00004 0.00003 125 2PY -0.00001 0.00000 0.00000 -0.00002 -0.00003 126 2PZ -0.00002 -0.00002 0.00001 0.00001 -0.00001 127 3S 0.00169 -0.00004 0.00148 0.00162 -0.00230 128 3PX 0.00097 -0.00019 0.00054 0.00065 -0.00046 129 3PY -0.00030 -0.00007 -0.00012 0.00003 0.00063 130 3PZ 0.00008 0.00019 -0.00010 -0.00014 -0.00018 131 4XX 0.00007 -0.00005 -0.00012 -0.00009 0.00020 132 4YY -0.00003 -0.00008 -0.00020 -0.00019 0.00013 133 4ZZ -0.00010 0.00000 -0.00020 -0.00018 0.00026 134 4XY -0.00008 0.00002 -0.00004 -0.00002 0.00005 135 4XZ -0.00003 0.00004 -0.00001 0.00001 -0.00001 136 4YZ -0.00003 0.00003 0.00000 0.00001 0.00005 137 17 C 1S 0.00000 0.00003 0.00000 0.00000 0.00000 138 2S 0.00000 0.00019 -0.00007 0.00000 -0.00012 139 2PX 0.00000 0.00008 -0.00002 0.00000 -0.00018 140 2PY -0.00009 0.00000 0.00000 0.00002 0.00000 141 2PZ 0.00000 0.00007 0.00002 0.00000 -0.00012 142 3S 0.00000 -0.00089 0.00007 0.00000 0.00102 143 3PX 0.00000 -0.00083 -0.00003 0.00000 0.00153 144 3PY 0.00028 0.00000 0.00000 0.00016 0.00000 145 3PZ 0.00000 -0.00031 -0.00010 0.00000 -0.00014 146 4XX 0.00000 0.00000 0.00000 0.00000 -0.00012 147 4YY 0.00000 0.00006 0.00003 0.00000 0.00001 148 4ZZ 0.00000 0.00006 -0.00002 0.00000 -0.00001 149 4XY -0.00002 0.00000 0.00000 0.00001 0.00000 150 4XZ 0.00000 0.00003 0.00000 0.00000 -0.00010 151 4YZ -0.00002 0.00000 0.00000 -0.00004 0.00000 152 18 C 1S -0.00170 -0.00159 0.00005 -0.00003 0.00001 153 2S -0.00105 -0.00044 -0.00011 0.00018 -0.00033 154 2PX 0.00026 0.00006 -0.00006 0.00007 -0.00005 155 2PY 0.00009 -0.00007 0.00001 -0.00004 -0.00014 156 2PZ 0.00013 -0.00004 0.00007 -0.00007 -0.00015 157 3S 0.01369 0.00400 -0.00018 -0.00028 0.00124 158 3PX 0.00266 0.00090 0.00090 -0.00159 -0.00015 159 3PY 0.00157 -0.00046 0.00019 -0.00048 0.00009 160 3PZ 0.00427 0.00121 -0.00062 0.00146 0.00106 161 4XX 0.00005 -0.00016 -0.00004 0.00005 -0.00003 162 4YY -0.00013 -0.00014 -0.00005 0.00008 -0.00015 163 4ZZ -0.00015 -0.00020 -0.00006 0.00007 -0.00005 164 4XY 0.00011 0.00013 -0.00003 -0.00004 0.00002 165 4XZ -0.00007 -0.00006 0.00006 -0.00003 0.00002 166 4YZ 0.00010 0.00007 0.00003 0.00000 -0.00005 167 19 H 1S 0.00025 -0.00008 -0.00005 -0.00020 0.00005 168 2S -0.00033 -0.00001 -0.00039 -0.00056 0.00040 169 20 H 1S 0.00000 0.00014 0.00001 0.00000 -0.00034 170 2S 0.00000 0.00028 0.00007 0.00000 0.00042 171 21 H 1S 0.00000 -0.00003 -0.00001 0.00000 0.00010 172 2S 0.00000 -0.00035 -0.00002 0.00000 0.00058 173 22 H 1S -0.00025 -0.00008 -0.00005 0.00020 0.00005 174 2S 0.00033 -0.00001 -0.00039 0.00056 0.00040 175 23 O 1S 0.00003 -0.00001 -0.00006 0.00006 0.00008 176 2S 0.00019 -0.00004 -0.00028 0.00026 0.00041 177 2PX -0.00004 -0.00003 -0.00005 0.00004 0.00003 178 2PY -0.00001 0.00000 0.00000 -0.00002 0.00003 179 2PZ 0.00002 -0.00002 0.00001 -0.00001 -0.00001 180 3S -0.00169 -0.00004 0.00148 -0.00162 -0.00230 181 3PX -0.00097 -0.00019 0.00054 -0.00065 -0.00046 182 3PY -0.00030 0.00007 0.00012 0.00003 -0.00063 183 3PZ -0.00008 0.00019 -0.00010 0.00014 -0.00018 184 4XX -0.00007 -0.00005 -0.00012 0.00009 0.00020 185 4YY 0.00003 -0.00008 -0.00020 0.00019 0.00013 186 4ZZ 0.00010 0.00000 -0.00020 0.00018 0.00026 187 4XY -0.00008 -0.00002 0.00004 -0.00002 -0.00005 188 4XZ 0.00003 0.00004 -0.00001 -0.00001 -0.00001 189 4YZ -0.00003 -0.00003 0.00000 0.00001 -0.00005 11 12 13 14 15 O O O O O Eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 1 1 C 1S 0.00829 -0.00963 0.01077 -0.09073 0.00351 2 2S 0.00006 0.01733 -0.01590 0.16464 -0.00499 3 2PX -0.00001 -0.01119 0.01347 0.00294 -0.03645 4 2PY -0.00001 0.00496 -0.00123 0.04478 -0.00880 5 2PZ -0.00017 -0.00377 0.00479 0.00240 -0.07152 6 3S -0.00095 0.00714 -0.03153 0.14094 -0.01079 7 3PX -0.00029 0.00054 0.00965 0.00427 -0.00609 8 3PY 0.00002 0.00071 -0.01143 0.02486 -0.01064 9 3PZ -0.00071 -0.00255 -0.00152 -0.00392 -0.01626 10 4XX -0.00003 0.00222 -0.00288 -0.00240 0.00440 11 4YY 0.00001 0.00002 0.00040 0.00067 -0.00081 12 4ZZ 0.00013 0.00015 0.00034 -0.00081 -0.00277 13 4XY -0.00003 -0.00098 0.00118 0.00039 -0.00256 14 4XZ -0.00002 0.00146 -0.00156 -0.00041 0.00450 15 4YZ 0.00009 -0.00056 0.00041 0.00083 -0.00668 16 2 C 1S -0.70222 -0.00473 0.00257 -0.07888 0.09595 17 2S -0.03587 0.00651 -0.00357 0.14956 -0.18464 18 2PX -0.00002 -0.00182 0.00154 0.00432 -0.00669 19 2PY -0.00026 0.00069 0.00250 0.03534 -0.06334 20 2PZ 0.00042 -0.00433 0.00315 -0.04676 -0.00317 21 3S 0.01794 0.00810 0.00152 0.08855 -0.13682 22 3PX 0.00020 -0.00192 0.00145 0.00038 -0.00042 23 3PY 0.00496 0.00062 -0.00020 -0.00137 -0.00484 24 3PZ -0.00321 -0.00264 -0.00490 0.00001 -0.00373 25 4XX 0.00649 -0.00046 -0.00017 -0.00813 0.00941 26 4YY 0.00611 -0.00020 0.00053 0.00228 -0.00425 27 4ZZ 0.00629 0.00012 -0.00026 0.00277 0.00290 28 4XY -0.00001 0.00000 -0.00005 0.00003 -0.00019 29 4XZ 0.00003 0.00055 -0.00051 -0.00095 0.00156 30 4YZ 0.00000 0.00017 -0.00030 -0.00058 0.00263 31 3 C 1S 0.70224 -0.00473 -0.00257 -0.07888 0.09595 32 2S 0.03587 0.00651 0.00357 0.14956 -0.18464 33 2PX 0.00002 -0.00182 -0.00154 0.00432 -0.00669 34 2PY -0.00026 -0.00069 0.00250 -0.03533 0.06334 35 2PZ -0.00042 -0.00433 -0.00315 -0.04677 -0.00316 36 3S -0.01794 0.00810 -0.00152 0.08855 -0.13682 37 3PX -0.00020 -0.00192 -0.00145 0.00038 -0.00042 38 3PY 0.00496 -0.00062 -0.00021 0.00137 0.00484 39 3PZ 0.00321 -0.00264 0.00490 0.00001 -0.00372 40 4XX -0.00649 -0.00046 0.00017 -0.00813 0.00941 41 4YY -0.00611 -0.00020 -0.00053 0.00228 -0.00425 42 4ZZ -0.00629 0.00012 0.00026 0.00277 0.00290 43 4XY -0.00001 0.00000 -0.00005 -0.00003 0.00019 44 4XZ -0.00003 0.00055 0.00051 -0.00095 0.00156 45 4YZ 0.00000 -0.00017 -0.00030 0.00058 -0.00263 46 4 C 1S -0.00829 -0.00963 -0.01077 -0.09073 0.00352 47 2S -0.00006 0.01733 0.01590 0.16464 -0.00499 48 2PX 0.00001 -0.01119 -0.01347 0.00294 -0.03645 49 2PY -0.00001 -0.00496 -0.00123 -0.04478 0.00882 50 2PZ 0.00017 -0.00377 -0.00479 0.00239 -0.07152 51 3S 0.00095 0.00714 0.03153 0.14094 -0.01079 52 3PX 0.00029 0.00054 -0.00965 0.00427 -0.00609 53 3PY 0.00002 -0.00071 -0.01143 -0.02486 0.01064 54 3PZ 0.00071 -0.00255 0.00152 -0.00393 -0.01625 55 4XX 0.00003 0.00222 0.00288 -0.00240 0.00440 56 4YY -0.00001 0.00002 -0.00040 0.00067 -0.00082 57 4ZZ -0.00013 0.00015 -0.00034 -0.00082 -0.00277 58 4XY -0.00003 0.00098 0.00118 -0.00039 0.00256 59 4XZ 0.00002 0.00146 0.00156 -0.00041 0.00450 60 4YZ 0.00009 0.00056 0.00041 -0.00083 0.00668 61 5 C 1S 0.00046 -0.00193 -0.00115 -0.07002 0.00600 62 2S -0.00044 0.00531 0.00417 0.13124 -0.01020 63 2PX 0.00004 -0.00299 -0.00220 -0.03437 -0.00814 64 2PY -0.00004 -0.00065 0.00122 -0.01865 0.00322 65 2PZ -0.00014 0.00043 -0.00011 0.01707 -0.01750 66 3S 0.00232 -0.00224 -0.00930 0.08473 -0.01138 67 3PX -0.00036 0.00402 0.00766 -0.00072 -0.00191 68 3PY -0.00101 0.00012 0.00661 -0.00335 -0.00008 69 3PZ 0.00154 0.00095 0.00383 0.00033 -0.00446 70 4XX -0.00009 0.00031 0.00016 0.00127 0.00134 71 4YY -0.00011 0.00036 -0.00006 0.00110 0.00001 72 4ZZ -0.00008 0.00032 0.00019 -0.00120 -0.00057 73 4XY 0.00004 0.00008 -0.00035 0.00027 -0.00004 74 4XZ -0.00006 -0.00014 -0.00001 -0.00201 0.00099 75 4YZ -0.00007 0.00012 0.00013 -0.00011 0.00011 76 6 C 1S -0.00046 -0.00193 0.00115 -0.07002 0.00600 77 2S 0.00044 0.00531 -0.00417 0.13124 -0.01020 78 2PX -0.00004 -0.00299 0.00220 -0.03437 -0.00814 79 2PY -0.00004 0.00065 0.00122 0.01864 -0.00322 80 2PZ 0.00014 0.00043 0.00011 0.01707 -0.01750 81 3S -0.00232 -0.00224 0.00930 0.08473 -0.01138 82 3PX 0.00036 0.00402 -0.00766 -0.00072 -0.00191 83 3PY -0.00101 -0.00012 0.00661 0.00335 0.00008 84 3PZ -0.00154 0.00095 -0.00383 0.00033 -0.00446 85 4XX 0.00009 0.00031 -0.00016 0.00127 0.00134 86 4YY 0.00011 0.00036 0.00006 0.00110 0.00001 87 4ZZ 0.00008 0.00032 -0.00019 -0.00120 -0.00057 88 4XY 0.00004 -0.00008 -0.00035 -0.00027 0.00004 89 4XZ 0.00006 -0.00014 0.00000 -0.00201 0.00099 90 4YZ -0.00007 -0.00012 0.00013 0.00011 -0.00011 91 7 H 1S 0.00000 0.00290 -0.00452 0.03611 0.00016 92 2S 0.00025 0.00181 -0.00430 0.00822 -0.00271 93 8 H 1S 0.00038 0.00090 -0.00059 0.02689 -0.05050 94 2S -0.00024 0.00058 0.00126 -0.00096 -0.00959 95 9 H 1S -0.00038 0.00090 0.00059 0.02689 -0.05050 96 2S 0.00024 0.00058 -0.00126 -0.00096 -0.00959 97 10 H 1S 0.00000 0.00290 0.00452 0.03611 0.00016 98 2S -0.00025 0.00181 0.00430 0.00822 -0.00271 99 11 H 1S 0.00003 0.00130 0.00173 0.03129 0.00341 100 2S 0.00069 0.00025 0.00032 0.00359 0.00249 101 12 H 1S 0.00025 0.00044 -0.00005 0.03100 -0.00869 102 2S 0.00017 -0.00181 0.00339 0.00226 -0.00224 103 13 H 1S -0.00003 0.00130 -0.00173 0.03129 0.00341 104 2S -0.00069 0.00025 -0.00032 0.00359 0.00249 105 14 H 1S -0.00025 0.00044 0.00005 0.03100 -0.00869 106 2S -0.00017 -0.00181 -0.00339 0.00226 -0.00224 107 15 C 1S -0.00003 -0.05404 -0.04618 -0.05665 -0.09878 108 2S -0.00065 0.09945 0.09465 0.10923 0.19688 109 2PX -0.00001 -0.06050 -0.06573 0.04998 -0.00857 110 2PY -0.00005 -0.00760 0.03556 -0.01696 -0.03210 111 2PZ -0.00021 0.02590 0.02748 0.01817 -0.02382 112 3S 0.00380 0.03860 -0.01015 0.06884 0.15492 113 3PX -0.00049 0.00498 0.01866 0.00678 0.01005 114 3PY -0.00112 -0.00350 0.01174 -0.00515 -0.01248 115 3PZ 0.00258 -0.00018 -0.02117 0.00232 -0.00802 116 4XX -0.00009 0.00794 0.01013 -0.00255 -0.00453 117 4YY -0.00013 -0.00166 -0.00874 0.00105 0.00309 118 4ZZ -0.00012 -0.00357 -0.00156 -0.00042 -0.00394 119 4XY -0.00002 -0.00157 -0.00530 0.00083 -0.00124 120 4XZ 0.00002 -0.00705 -0.00739 0.00460 -0.00120 121 4YZ -0.00007 -0.00021 0.00153 -0.00045 -0.00134 122 16 O 1S 0.00001 -0.13082 -0.15091 0.02308 0.00880 123 2S 0.00011 0.28193 0.32884 -0.05096 -0.02161 124 2PX -0.00004 0.02625 0.03655 0.03424 0.10636 125 2PY 0.00004 -0.08226 -0.05506 0.02056 0.03613 126 2PZ -0.00004 0.00616 0.00256 -0.01295 -0.06515 127 3S -0.00124 0.29059 0.35852 -0.06100 -0.02029 128 3PX -0.00048 0.01412 0.03211 0.01427 0.04983 129 3PY 0.00008 -0.04940 -0.03308 0.01150 0.01715 130 3PZ 0.00006 0.00344 -0.00279 -0.00608 -0.03032 131 4XX -0.00007 0.00152 0.00342 0.00362 0.00561 132 4YY 0.00002 0.00579 -0.00187 -0.00221 -0.00587 133 4ZZ 0.00004 -0.00678 -0.00704 0.00094 -0.00109 134 4XY 0.00001 -0.00038 -0.00218 -0.00323 -0.00843 135 4XZ -0.00003 -0.00568 -0.00593 0.00010 -0.00220 136 4YZ -0.00002 -0.00382 -0.00187 0.00183 0.00593 137 17 C 1S 0.00000 -0.08572 0.00000 0.03447 0.08955 138 2S 0.00000 0.16581 0.00000 -0.06972 -0.18576 139 2PX 0.00000 0.06628 0.00000 -0.00809 0.00821 140 2PY -0.00006 0.00001 0.13087 0.00000 0.00000 141 2PZ 0.00000 -0.05402 0.00001 0.01616 0.00346 142 3S 0.00000 0.03064 0.00000 -0.03487 -0.13186 143 3PX 0.00000 -0.01159 0.00000 0.00112 0.00559 144 3PY 0.00009 0.00000 0.00847 0.00000 0.00000 145 3PZ 0.00000 0.01226 0.00000 -0.00063 -0.00750 146 4XX 0.00000 -0.00025 0.00000 0.00222 0.00413 147 4YY 0.00000 0.00789 0.00000 -0.00249 -0.00206 148 4ZZ 0.00000 -0.00466 0.00000 0.00146 0.00292 149 4XY 0.00001 0.00000 0.01890 0.00000 0.00000 150 4XZ 0.00000 -0.00842 0.00000 0.00137 -0.00221 151 4YZ -0.00002 0.00000 -0.01646 0.00000 0.00000 152 18 C 1S 0.00003 -0.05404 0.04618 -0.05665 -0.09878 153 2S 0.00065 0.09945 -0.09465 0.10923 0.19688 154 2PX 0.00001 -0.06050 0.06573 0.04998 -0.00857 155 2PY -0.00005 0.00759 0.03557 0.01696 0.03211 156 2PZ 0.00021 0.02590 -0.02748 0.01817 -0.02382 157 3S -0.00380 0.03860 0.01015 0.06884 0.15492 158 3PX 0.00049 0.00498 -0.01866 0.00678 0.01005 159 3PY -0.00112 0.00350 0.01174 0.00515 0.01248 160 3PZ -0.00258 -0.00018 0.02118 0.00232 -0.00802 161 4XX 0.00009 0.00794 -0.01013 -0.00255 -0.00453 162 4YY 0.00013 -0.00166 0.00874 0.00105 0.00309 163 4ZZ 0.00012 -0.00357 0.00156 -0.00042 -0.00393 164 4XY -0.00002 0.00157 -0.00530 -0.00083 0.00124 165 4XZ -0.00002 -0.00705 0.00739 0.00460 -0.00120 166 4YZ -0.00007 0.00021 0.00154 0.00045 0.00134 167 19 H 1S 0.00009 0.01543 0.01753 0.02614 0.06613 168 2S 0.00087 0.00029 -0.00284 0.00363 0.01441 169 20 H 1S 0.00000 0.02646 0.00000 -0.01310 -0.05548 170 2S 0.00000 -0.00264 0.00000 -0.00119 -0.01024 171 21 H 1S 0.00000 0.02572 0.00000 -0.01754 -0.05949 172 2S 0.00000 0.00153 0.00000 -0.00326 -0.01416 173 22 H 1S -0.00009 0.01543 -0.01753 0.02614 0.06613 174 2S -0.00087 0.00029 0.00284 0.00363 0.01441 175 23 O 1S -0.00001 -0.13082 0.15091 0.02308 0.00880 176 2S -0.00011 0.28193 -0.32884 -0.05096 -0.02161 177 2PX 0.00004 0.02625 -0.03655 0.03424 0.10636 178 2PY 0.00004 0.08226 -0.05506 -0.02055 -0.03611 179 2PZ 0.00004 0.00617 -0.00257 -0.01296 -0.06515 180 3S 0.00124 0.29059 -0.35852 -0.06100 -0.02029 181 3PX 0.00048 0.01412 -0.03211 0.01427 0.04983 182 3PY 0.00008 0.04940 -0.03308 -0.01150 -0.01714 183 3PZ -0.00006 0.00345 0.00278 -0.00609 -0.03032 184 4XX 0.00007 0.00152 -0.00342 0.00362 0.00561 185 4YY -0.00002 0.00579 0.00187 -0.00221 -0.00587 186 4ZZ -0.00004 -0.00678 0.00704 0.00094 -0.00109 187 4XY 0.00001 0.00039 -0.00218 0.00323 0.00843 188 4XZ 0.00003 -0.00568 0.00593 0.00010 -0.00219 189 4YZ -0.00002 0.00383 -0.00187 -0.00183 -0.00593 16 17 18 19 20 O O O O O Eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 1 1 C 1S -0.12088 -0.00038 -0.04860 -0.00600 -0.08499 2 2S 0.23315 0.00084 0.09682 0.01138 0.17330 3 2PX 0.00389 0.06959 -0.03974 0.10981 0.00140 4 2PY -0.00052 -0.00642 0.00418 -0.00089 -0.08200 5 2PZ -0.00623 -0.05272 -0.03649 0.03349 0.02392 6 3S 0.19577 -0.00224 0.09331 0.01277 0.17400 7 3PX 0.00613 0.01190 -0.00351 0.03115 -0.00306 8 3PY 0.00111 -0.00569 0.00376 0.00168 -0.02633 9 3PZ -0.00414 -0.00832 -0.00933 0.01490 0.00593 10 4XX -0.00211 0.00481 -0.00485 -0.00024 -0.00474 11 4YY -0.00116 -0.00076 0.00178 0.00011 0.00329 12 4ZZ -0.00154 -0.00390 -0.00327 -0.00056 -0.00712 13 4XY 0.00048 0.00539 -0.00342 0.00360 0.00164 14 4XZ -0.00033 -0.00491 0.00287 -0.00831 -0.00070 15 4YZ -0.00030 -0.00504 -0.00342 0.00120 0.00055 16 2 C 1S -0.04535 0.08055 0.03951 -0.01496 0.03816 17 2S 0.08803 -0.15594 -0.07759 0.02980 -0.07689 18 2PX 0.00386 0.01391 -0.00928 0.01336 0.00805 19 2PY -0.05648 -0.05465 -0.04650 -0.02001 -0.10486 20 2PZ -0.04543 -0.00488 -0.05346 -0.00186 -0.08816 21 3S 0.05857 -0.11829 -0.07171 0.02406 -0.06760 22 3PX 0.00099 0.00360 -0.00480 0.00369 0.00190 23 3PY -0.01654 -0.00379 -0.00594 -0.00587 -0.02245 24 3PZ -0.00517 -0.00174 -0.01234 0.00405 -0.02586 25 4XX -0.00420 0.00843 0.00329 -0.00096 0.00282 26 4YY -0.00413 -0.00387 -0.00258 -0.00140 -0.00278 27 4ZZ 0.00746 0.00197 0.00424 0.00064 0.00581 28 4XY -0.00032 0.00021 -0.00061 -0.00114 -0.00009 29 4XZ -0.00101 -0.00133 0.00127 -0.00219 -0.00038 30 4YZ 0.00404 0.00222 0.00223 -0.00041 0.00526 31 3 C 1S 0.04535 0.08055 0.03951 0.01496 0.03816 32 2S -0.08803 -0.15594 -0.07759 -0.02980 -0.07689 33 2PX -0.00386 0.01391 -0.00928 -0.01336 0.00805 34 2PY -0.05649 0.05466 0.04651 -0.02001 0.10488 35 2PZ 0.04542 -0.00487 -0.05345 0.00185 -0.08813 36 3S -0.05857 -0.11829 -0.07171 -0.02406 -0.06760 37 3PX -0.00099 0.00360 -0.00480 -0.00369 0.00190 38 3PY -0.01655 0.00379 0.00594 -0.00587 0.02245 39 3PZ 0.00517 -0.00174 -0.01234 -0.00405 -0.02586 40 4XX 0.00420 0.00843 0.00329 0.00096 0.00282 41 4YY 0.00412 -0.00387 -0.00258 0.00140 -0.00278 42 4ZZ -0.00746 0.00197 0.00424 -0.00064 0.00580 43 4XY -0.00032 -0.00021 0.00061 -0.00114 0.00009 44 4XZ 0.00101 -0.00133 0.00127 0.00219 -0.00038 45 4YZ 0.00405 -0.00222 -0.00223 -0.00041 -0.00526 46 4 C 1S 0.12088 -0.00038 -0.04860 0.00600 -0.08499 47 2S -0.23315 0.00084 0.09682 -0.01138 0.17330 48 2PX -0.00389 0.06959 -0.03974 -0.10981 0.00140 49 2PY -0.00052 0.00643 -0.00417 -0.00088 0.08200 50 2PZ 0.00623 -0.05272 -0.03649 -0.03349 0.02393 51 3S -0.19577 -0.00224 0.09331 -0.01277 0.17400 52 3PX -0.00613 0.01190 -0.00351 -0.03115 -0.00306 53 3PY 0.00111 0.00569 -0.00376 0.00169 0.02633 54 3PZ 0.00414 -0.00832 -0.00933 -0.01490 0.00594 55 4XX 0.00211 0.00481 -0.00485 0.00024 -0.00474 56 4YY 0.00116 -0.00076 0.00178 -0.00011 0.00329 57 4ZZ 0.00154 -0.00389 -0.00327 0.00056 -0.00712 58 4XY 0.00048 -0.00539 0.00342 0.00360 -0.00164 59 4XZ 0.00033 -0.00491 0.00287 0.00831 -0.00070 60 4YZ -0.00030 0.00504 0.00342 0.00120 -0.00055 61 5 C 1S 0.05958 -0.11919 0.04289 0.07226 0.02485 62 2S -0.11452 0.22700 -0.08426 -0.14358 -0.05058 63 2PX 0.03934 0.01327 -0.06278 -0.01723 -0.05001 64 2PY -0.05534 -0.04280 0.02972 -0.07178 0.05717 65 2PZ -0.01873 -0.01178 0.00788 -0.00879 0.04619 66 3S -0.09213 0.20349 -0.08822 -0.14918 -0.04705 67 3PX 0.00570 -0.00120 -0.01846 -0.00598 -0.01378 68 3PY -0.01282 -0.00801 0.00653 -0.02678 0.02038 69 3PZ -0.00065 -0.00442 -0.00142 0.00009 0.01466 70 4XX -0.00498 -0.00386 0.00498 -0.00045 0.00416 71 4YY 0.00719 0.00351 -0.00226 0.00825 -0.00142 72 4ZZ -0.00148 -0.00195 -0.00109 -0.00365 -0.00038 73 4XY 0.00274 0.00182 -0.00161 -0.00234 -0.00362 74 4XZ 0.00266 0.00239 -0.00286 -0.00107 -0.00438 75 4YZ -0.00130 -0.00084 0.00062 -0.00017 0.00190 76 6 C 1S -0.05958 -0.11919 0.04289 -0.07226 0.02485 77 2S 0.11452 0.22700 -0.08426 0.14358 -0.05058 78 2PX -0.03934 0.01327 -0.06278 0.01723 -0.05001 79 2PY -0.05535 0.04280 -0.02972 -0.07178 -0.05718 80 2PZ 0.01872 -0.01177 0.00787 0.00878 0.04618 81 3S 0.09213 0.20349 -0.08822 0.14918 -0.04705 82 3PX -0.00570 -0.00120 -0.01846 0.00598 -0.01378 83 3PY -0.01282 0.00801 -0.00653 -0.02678 -0.02038 84 3PZ 0.00065 -0.00442 -0.00142 -0.00010 0.01465 85 4XX 0.00498 -0.00386 0.00498 0.00045 0.00416 86 4YY -0.00719 0.00351 -0.00226 -0.00825 -0.00142 87 4ZZ 0.00148 -0.00195 -0.00109 0.00365 -0.00038 88 4XY 0.00274 -0.00182 0.00161 -0.00234 0.00363 89 4XZ -0.00266 0.00239 -0.00286 0.00107 -0.00438 90 4YZ -0.00131 0.00085 -0.00062 -0.00017 -0.00190 91 7 H 1S 0.07668 0.00131 0.03361 0.00466 0.10461 92 2S 0.01724 -0.00098 0.01086 0.00271 0.04856 93 8 H 1S 0.02729 -0.04382 -0.03673 0.01562 -0.03722 94 2S 0.00556 -0.00929 -0.01280 0.00572 -0.01438 95 9 H 1S -0.02729 -0.04382 -0.03673 -0.01562 -0.03722 96 2S -0.00556 -0.00929 -0.01280 -0.00572 -0.01438 97 10 H 1S -0.07668 0.00131 0.03361 -0.00466 0.10461 98 2S -0.01724 -0.00098 0.01086 -0.00271 0.04856 99 11 H 1S -0.03802 0.07429 -0.03120 -0.06155 -0.03252 100 2S -0.00792 0.01602 -0.01158 -0.01997 -0.01878 101 12 H 1S 0.03715 0.07164 -0.04627 0.07397 -0.01850 102 2S 0.00777 0.01807 -0.01692 0.02850 -0.00947 103 13 H 1S 0.03802 0.07429 -0.03120 0.06155 -0.03252 104 2S 0.00792 0.01602 -0.01158 0.01997 -0.01878 105 14 H 1S -0.03715 0.07164 -0.04627 -0.07397 -0.01850 106 2S -0.00777 0.01807 -0.01692 -0.02850 -0.00947 107 15 C 1S 0.04865 0.03868 -0.03149 -0.08934 0.05142 108 2S -0.09472 -0.07645 0.06085 0.18699 -0.10593 109 2PX -0.05614 0.01662 0.13348 -0.01573 0.00485 110 2PY -0.04787 0.01409 -0.05438 0.09515 0.13480 111 2PZ -0.02025 -0.01203 -0.00567 -0.01752 0.09578 112 3S -0.08720 -0.06301 0.07013 0.17684 -0.10519 113 3PX -0.01502 0.00453 0.03601 0.00201 -0.00584 114 3PY -0.00587 0.00501 -0.01384 0.02257 0.04484 115 3PZ -0.00556 -0.00546 0.00307 -0.01293 0.02821 116 4XX -0.00054 0.00353 -0.01024 -0.00136 0.01100 117 4YY 0.00555 -0.00101 0.00281 -0.01019 -0.00446 118 4ZZ -0.00203 0.00015 0.00199 0.00217 0.00115 119 4XY -0.00431 0.00088 0.00616 -0.00294 -0.00179 120 4XZ -0.00547 -0.00001 0.00777 -0.00115 0.00172 121 4YZ -0.00122 0.00050 -0.00209 -0.00242 0.00515 122 16 O 1S -0.02470 -0.00587 0.05297 0.02651 -0.03986 123 2S 0.05582 0.01209 -0.12054 -0.06208 0.09227 124 2PX -0.04004 -0.05820 -0.09849 0.16411 0.02204 125 2PY -0.01930 -0.01888 -0.06014 0.05076 0.07239 126 2PZ 0.01357 0.02592 0.07654 -0.09333 0.01378 127 3S 0.06975 0.02186 -0.16813 -0.08070 0.12793 128 3PX -0.01586 -0.02417 -0.04485 0.07655 0.00580 129 3PY -0.00840 -0.01054 -0.02878 0.02004 0.03817 130 3PZ 0.00627 0.01089 0.03426 -0.04238 0.01071 131 4XX -0.00342 -0.00345 -0.00001 0.00780 0.00097 132 4YY 0.00071 0.00232 0.00751 -0.00304 -0.00625 133 4ZZ -0.00069 -0.00045 0.00243 -0.00031 -0.00048 134 4XY 0.00152 0.00439 0.00524 -0.00588 0.00263 135 4XZ 0.00000 0.00011 0.00022 -0.00225 0.00216 136 4YZ -0.00101 -0.00249 -0.00561 0.00404 -0.00129 137 17 C 1S 0.00000 -0.04559 -0.12214 0.00000 0.04490 138 2S 0.00000 0.09454 0.25893 0.00000 -0.09479 139 2PX 0.00000 -0.00942 -0.07130 0.00000 0.02588 140 2PY 0.05359 0.00000 -0.00001 -0.17163 0.00000 141 2PZ 0.00001 -0.00740 0.05838 -0.00002 -0.01113 142 3S 0.00000 0.06788 0.23550 0.00000 -0.09467 143 3PX 0.00000 -0.00546 -0.02578 0.00000 0.00788 144 3PY 0.00730 0.00000 0.00000 -0.04218 0.00000 145 3PZ 0.00000 0.00221 0.02678 0.00000 -0.00592 146 4XX 0.00000 -0.00285 -0.00040 0.00000 -0.00241 147 4YY 0.00000 0.00114 -0.00937 0.00000 0.00838 148 4ZZ 0.00000 -0.00152 0.00032 0.00000 -0.00256 149 4XY 0.00457 0.00000 0.00000 -0.01065 0.00000 150 4XZ 0.00000 0.00068 0.00702 0.00000 -0.00019 151 4YZ -0.00539 0.00000 0.00000 0.01218 0.00000 152 18 C 1S -0.04865 0.03868 -0.03149 0.08934 0.05142 153 2S 0.09472 -0.07645 0.06085 -0.18699 -0.10593 154 2PX 0.05614 0.01662 0.13348 0.01573 0.00485 155 2PY -0.04787 -0.01409 0.05438 0.09515 -0.13482 156 2PZ 0.02024 -0.01203 -0.00566 0.01754 0.09575 157 3S 0.08720 -0.06301 0.07013 -0.17684 -0.10519 158 3PX 0.01502 0.00453 0.03601 -0.00201 -0.00584 159 3PY -0.00587 -0.00501 0.01384 0.02256 -0.04485 160 3PZ 0.00556 -0.00546 0.00307 0.01293 0.02820 161 4XX 0.00054 0.00353 -0.01024 0.00136 0.01100 162 4YY -0.00555 -0.00101 0.00281 0.01019 -0.00446 163 4ZZ 0.00202 0.00015 0.00199 -0.00217 0.00115 164 4XY -0.00431 -0.00088 -0.00616 -0.00294 0.00179 165 4XZ 0.00546 -0.00001 0.00777 0.00115 0.00172 166 4YZ -0.00122 -0.00051 0.00209 -0.00241 -0.00515 167 19 H 1S -0.03262 -0.01767 0.02283 0.08945 -0.05931 168 2S -0.00776 -0.00313 0.00690 0.03107 -0.02785 169 20 H 1S 0.00000 0.02433 0.11017 0.00000 -0.04131 170 2S 0.00000 0.00336 0.03091 0.00000 -0.01361 171 21 H 1S 0.00000 0.03252 0.11393 0.00000 -0.04640 172 2S 0.00000 0.00777 0.03723 0.00000 -0.01719 173 22 H 1S 0.03262 -0.01767 0.02283 -0.08945 -0.05931 174 2S 0.00776 -0.00313 0.00690 -0.03107 -0.02785 175 23 O 1S 0.02470 -0.00587 0.05297 -0.02651 -0.03986 176 2S -0.05582 0.01209 -0.12054 0.06208 0.09227 177 2PX 0.04004 -0.05820 -0.09849 -0.16411 0.02204 178 2PY -0.01930 0.01887 0.06013 0.05074 -0.07239 179 2PZ -0.01358 0.02593 0.07656 0.09334 0.01377 180 3S -0.06975 0.02186 -0.16813 0.08070 0.12793 181 3PX 0.01586 -0.02417 -0.04485 -0.07655 0.00580 182 3PY -0.00840 0.01054 0.02877 0.02003 -0.03817 183 3PZ -0.00627 0.01090 0.03427 0.04239 0.01070 184 4XX 0.00342 -0.00345 -0.00001 -0.00780 0.00097 185 4YY -0.00071 0.00231 0.00751 0.00304 -0.00625 186 4ZZ 0.00068 -0.00045 0.00243 0.00031 -0.00048 187 4XY 0.00152 -0.00439 -0.00524 -0.00588 -0.00263 188 4XZ 0.00000 0.00011 0.00022 0.00225 0.00216 189 4YZ -0.00101 0.00249 0.00561 0.00404 0.00129 21 22 23 24 25 O O O O O Eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 1 1 C 1S -0.02986 0.00550 0.05750 0.01144 -0.01566 2 2S 0.06251 -0.01371 -0.12264 -0.01636 0.03684 3 2PX -0.04757 -0.01205 0.04367 -0.08312 0.05352 4 2PY -0.00459 0.13816 0.04591 -0.07400 -0.11277 5 2PZ 0.13670 0.03511 0.08437 -0.02327 0.06424 6 3S 0.06620 -0.00524 -0.12700 -0.06073 0.03068 7 3PX -0.01388 0.00480 0.01467 -0.02075 0.03558 8 3PY -0.00286 0.06953 0.03365 -0.05404 -0.06525 9 3PZ 0.04210 0.01065 0.03578 -0.00116 0.02236 10 4XX -0.00895 0.00118 0.00500 0.00400 -0.00088 11 4YY 0.00192 -0.00044 -0.00616 -0.00007 0.00345 12 4ZZ 0.00484 -0.00394 0.00799 0.00067 -0.00093 13 4XY -0.00155 -0.00179 0.00102 -0.00369 -0.00104 14 4XZ 0.00115 -0.00148 -0.00280 -0.00080 -0.00113 15 4YZ 0.00481 0.00152 0.00298 -0.00231 -0.00139 16 2 C 1S -0.08631 0.01813 -0.06264 -0.00048 0.00472 17 2S 0.17556 -0.03762 0.12876 -0.00359 -0.00966 18 2PX -0.00476 -0.00330 0.00230 -0.05998 0.01842 19 2PY -0.11845 0.05301 -0.08795 -0.05411 -0.13770 20 2PZ -0.00772 -0.13853 0.07831 0.09767 0.04555 21 3S 0.14854 -0.04798 0.12541 0.02082 0.00477 22 3PX -0.00305 -0.00466 0.00347 -0.03064 0.01082 23 3PY -0.04449 0.01841 -0.03864 -0.01337 -0.03887 24 3PZ 0.00954 -0.04146 0.03503 0.02248 0.00985 25 4XX -0.00713 0.00202 -0.00444 0.00078 0.00077 26 4YY -0.00662 -0.00319 -0.00526 0.00023 -0.00015 27 4ZZ 0.00676 -0.00029 0.00183 0.00093 0.00413 28 4XY 0.00054 -0.00037 0.00010 -0.00139 -0.00011 29 4XZ -0.00037 0.00143 -0.00153 0.00373 -0.00137 30 4YZ -0.00249 -0.00111 -0.01079 0.00025 0.00185 31 3 C 1S 0.08631 0.01813 0.06264 -0.00048 0.00472 32 2S -0.17556 -0.03762 -0.12876 -0.00359 -0.00966 33 2PX 0.00476 -0.00330 -0.00230 -0.05998 0.01842 34 2PY -0.11846 -0.05298 -0.08793 0.05409 0.13769 35 2PZ 0.00769 -0.13854 -0.07833 0.09768 0.04558 36 3S -0.14854 -0.04798 -0.12541 0.02082 0.00477 37 3PX 0.00305 -0.00466 -0.00347 -0.03064 0.01082 38 3PY -0.04449 -0.01840 -0.03863 0.01336 0.03887 39 3PZ -0.00955 -0.04146 -0.03504 0.02248 0.00986 40 4XX 0.00713 0.00202 0.00444 0.00078 0.00077 41 4YY 0.00662 -0.00319 0.00527 0.00023 -0.00015 42 4ZZ -0.00676 -0.00029 -0.00183 0.00093 0.00413 43 4XY 0.00054 0.00037 0.00010 0.00139 0.00011 44 4XZ 0.00037 0.00143 0.00153 0.00373 -0.00137 45 4YZ -0.00249 0.00111 -0.01079 -0.00025 -0.00185 46 4 C 1S 0.02986 0.00550 -0.05750 0.01144 -0.01566 47 2S -0.06251 -0.01371 0.12264 -0.01637 0.03684 48 2PX 0.04757 -0.01205 -0.04367 -0.08312 0.05352 49 2PY -0.00455 -0.13817 0.04593 0.07400 0.11276 50 2PZ -0.13670 0.03508 -0.08436 -0.02325 0.06427 51 3S -0.06620 -0.00524 0.12700 -0.06073 0.03068 52 3PX 0.01388 0.00480 -0.01467 -0.02075 0.03558 53 3PY -0.00285 -0.06953 0.03366 0.05404 0.06524 54 3PZ -0.04210 0.01063 -0.03577 -0.00115 0.02237 55 4XX 0.00895 0.00118 -0.00500 0.00400 -0.00088 56 4YY -0.00192 -0.00044 0.00616 -0.00007 0.00345 57 4ZZ -0.00483 -0.00394 -0.00799 0.00067 -0.00093 58 4XY -0.00155 0.00179 0.00102 0.00369 0.00104 59 4XZ -0.00115 -0.00148 0.00280 -0.00080 -0.00113 60 4YZ 0.00481 -0.00151 0.00298 0.00231 0.00139 61 5 C 1S -0.07810 -0.00212 0.04027 -0.00899 0.00243 62 2S 0.15748 0.00600 -0.08297 0.01888 -0.00366 63 2PX 0.02027 -0.01464 -0.08873 0.07363 0.06537 64 2PY 0.07796 -0.06291 -0.03828 0.02194 0.07577 65 2PZ -0.03453 0.04498 0.01113 -0.09056 0.06738 66 3S 0.16079 -0.00474 -0.09328 0.02709 -0.01056 67 3PX 0.00829 0.00247 -0.03679 0.02602 0.02827 68 3PY 0.03000 -0.02260 -0.01964 0.00895 0.02748 69 3PZ -0.01453 0.01430 0.00433 -0.03752 0.02595 70 4XX 0.00061 0.00016 0.00299 -0.00147 0.00240 71 4YY -0.00905 0.00043 0.00525 0.00108 -0.00035 72 4ZZ 0.00298 -0.00261 -0.00458 0.00331 0.00095 73 4XY 0.00274 0.00312 -0.00723 -0.00094 -0.00154 74 4XZ 0.00421 -0.00187 -0.00425 0.00346 0.00216 75 4YZ -0.00320 -0.00108 0.00122 -0.00015 0.00233 76 6 C 1S 0.07810 -0.00212 -0.04027 -0.00899 0.00243 77 2S -0.15748 0.00600 0.08297 0.01888 -0.00366 78 2PX -0.02027 -0.01464 0.08873 0.07363 0.06537 79 2PY 0.07795 0.06290 -0.03828 -0.02192 -0.07579 80 2PZ 0.03455 0.04499 -0.01114 -0.09056 0.06736 81 3S -0.16079 -0.00474 0.09328 0.02709 -0.01056 82 3PX -0.00829 0.00247 0.03679 0.02602 0.02827 83 3PY 0.03000 0.02259 -0.01964 -0.00894 -0.02748 84 3PZ 0.01454 0.01430 -0.00434 -0.03752 0.02595 85 4XX -0.00061 0.00016 -0.00299 -0.00147 0.00240 86 4YY 0.00905 0.00043 -0.00525 0.00108 -0.00035 87 4ZZ -0.00298 -0.00260 0.00458 0.00331 0.00095 88 4XY 0.00275 -0.00312 -0.00723 0.00094 0.00154 89 4XZ -0.00421 -0.00187 0.00425 0.00346 0.00216 90 4YZ -0.00319 0.00109 0.00122 0.00015 -0.00233 91 7 H 1S 0.02822 -0.07415 -0.07640 0.02992 0.07676 92 2S 0.01113 -0.03788 -0.03414 0.01317 0.03824 93 8 H 1S 0.09867 -0.08767 0.12221 0.05948 0.05707 94 2S 0.04083 -0.05364 0.07115 0.04548 0.04476 95 9 H 1S -0.09867 -0.08767 -0.12221 0.05948 0.05707 96 2S -0.04083 -0.05364 -0.07115 0.04548 0.04476 97 10 H 1S -0.02822 -0.07415 0.07640 0.02992 0.07676 98 2S -0.01113 -0.03788 0.03414 0.01317 0.03824 99 11 H 1S 0.08989 -0.03397 -0.05210 0.05965 -0.02036 100 2S 0.03788 -0.02633 -0.02777 0.03758 -0.01439 101 12 H 1S -0.07287 -0.00470 0.07860 0.02032 0.06066 102 2S -0.02862 -0.00692 0.04556 0.01414 0.04416 103 13 H 1S -0.08989 -0.03397 0.05210 0.05965 -0.02036 104 2S -0.03788 -0.02633 0.02777 0.03758 -0.01439 105 14 H 1S 0.07287 -0.00470 -0.07860 0.02032 0.06066 106 2S 0.02862 -0.00692 -0.04556 0.01414 0.04416 107 15 C 1S -0.03148 0.00839 0.00575 -0.01116 -0.00721 108 2S 0.06760 -0.01905 -0.01342 0.02154 0.01405 109 2PX -0.00837 -0.01103 0.14199 -0.01254 -0.07745 110 2PY 0.03332 -0.12214 -0.00253 0.02503 -0.13782 111 2PZ -0.04609 0.15897 0.02618 0.10714 -0.01554 112 3S 0.05462 -0.02207 -0.00771 0.04422 0.02314 113 3PX 0.01286 -0.00596 0.04461 0.01288 -0.02827 114 3PY 0.01167 -0.04434 -0.00329 0.01001 -0.05647 115 3PZ -0.02084 0.06789 0.01225 0.05826 -0.00003 116 4XX 0.00074 0.00262 -0.00413 -0.00277 -0.00020 117 4YY -0.00398 -0.00023 0.00269 -0.00005 0.00360 118 4ZZ -0.00114 -0.00551 0.00243 0.00066 -0.00353 119 4XY -0.00123 0.00023 0.01170 0.00056 0.01148 120 4XZ -0.00234 -0.00146 0.00707 -0.00577 -0.00217 121 4YZ -0.00379 -0.00176 0.00148 0.00192 -0.00129 122 16 O 1S 0.00375 0.01036 0.00351 0.01727 0.03984 123 2S -0.01091 -0.02095 -0.00717 -0.03894 -0.08801 124 2PX 0.04483 0.05172 -0.15330 0.14587 -0.00393 125 2PY 0.01479 -0.09121 -0.04242 0.01396 -0.21847 126 2PZ -0.04554 0.06880 0.12207 0.12428 -0.02880 127 3S -0.00217 -0.04106 -0.01912 -0.06474 -0.15133 128 3PX 0.02465 0.02845 -0.07557 0.07979 0.00229 129 3PY 0.00406 -0.05033 -0.01795 0.00669 -0.12906 130 3PZ -0.02463 0.03588 0.06128 0.07400 -0.02049 131 4XX 0.00151 -0.00261 -0.00224 0.00288 -0.00637 132 4YY -0.00151 0.00718 0.00239 -0.00189 0.01770 133 4ZZ -0.00069 -0.00295 0.00088 0.00257 -0.00398 134 4XY -0.00179 -0.00877 0.00545 -0.00790 -0.00744 135 4XZ -0.00228 0.00514 0.00172 0.00316 0.00161 136 4YZ 0.00180 -0.00293 -0.00475 -0.00904 0.00364 137 17 C 1S 0.00000 0.01609 0.00000 -0.01779 -0.01092 138 2S 0.00000 -0.03426 0.00000 0.03636 0.02728 139 2PX 0.00000 0.15907 0.00000 0.11963 0.12666 140 2PY -0.05331 0.00000 0.16507 -0.00003 0.00002 141 2PZ -0.00001 -0.00034 0.00002 0.26011 -0.14403 142 3S 0.00000 -0.04217 0.00000 0.04563 0.00797 143 3PX 0.00000 0.05773 0.00000 0.05358 0.04180 144 3PY -0.01360 0.00000 0.05775 -0.00001 0.00001 145 3PZ 0.00000 0.00987 0.00001 0.10142 -0.05019 146 4XX 0.00000 0.00131 0.00000 0.00024 0.00324 147 4YY 0.00000 0.00381 0.00000 -0.00773 -0.00193 148 4ZZ 0.00000 -0.00206 0.00000 0.00664 -0.00161 149 4XY -0.00376 0.00000 0.00737 0.00000 0.00000 150 4XZ 0.00000 -0.00733 0.00000 0.00244 -0.01221 151 4YZ 0.00269 0.00000 -0.00760 0.00000 0.00000 152 18 C 1S 0.03148 0.00839 -0.00575 -0.01116 -0.00721 153 2S -0.06760 -0.01905 0.01342 0.02154 0.01405 154 2PX 0.00838 -0.01103 -0.14199 -0.01254 -0.07745 155 2PY 0.03331 0.12210 -0.00252 -0.02505 0.13782 156 2PZ 0.04609 0.15900 -0.02618 0.10714 -0.01551 157 3S -0.05462 -0.02207 0.00771 0.04422 0.02314 158 3PX -0.01286 -0.00596 -0.04461 0.01288 -0.02827 159 3PY 0.01167 0.04432 -0.00329 -0.01002 0.05647 160 3PZ 0.02085 0.06790 -0.01225 0.05826 -0.00002 161 4XX -0.00074 0.00262 0.00413 -0.00277 -0.00020 162 4YY 0.00398 -0.00023 -0.00269 -0.00005 0.00360 163 4ZZ 0.00114 -0.00551 -0.00243 0.00066 -0.00353 164 4XY -0.00123 -0.00023 0.01171 -0.00056 -0.01148 165 4XZ 0.00234 -0.00146 -0.00707 -0.00577 -0.00217 166 4YZ -0.00379 0.00176 0.00148 -0.00192 0.00129 167 19 H 1S 0.05033 -0.10485 -0.01101 -0.03480 -0.01670 168 2S 0.02346 -0.06304 -0.00738 -0.01859 -0.01507 169 20 H 1S 0.00000 -0.00895 0.00000 0.15278 -0.05630 170 2S 0.00000 -0.01358 0.00000 0.09483 -0.04492 171 21 H 1S 0.00000 -0.08698 0.00000 -0.07172 -0.03369 172 2S 0.00000 -0.04947 0.00000 -0.04629 -0.03053 173 22 H 1S -0.05033 -0.10485 0.01101 -0.03480 -0.01670 174 2S -0.02346 -0.06304 0.00738 -0.01859 -0.01507 175 23 O 1S -0.00375 0.01036 -0.00351 0.01727 0.03984 176 2S 0.01091 -0.02095 0.00717 -0.03894 -0.08801 177 2PX -0.04483 0.05172 0.15330 0.14587 -0.00393 178 2PY 0.01478 0.09120 -0.04239 -0.01399 0.21848 179 2PZ 0.04554 0.06882 -0.12208 0.12427 -0.02875 180 3S 0.00217 -0.04106 0.01912 -0.06474 -0.15133 181 3PX -0.02465 0.02845 0.07557 0.07979 0.00229 182 3PY 0.00406 0.05032 -0.01794 -0.00671 0.12906 183 3PZ 0.02463 0.03589 -0.06129 0.07400 -0.02046 184 4XX -0.00151 -0.00261 0.00224 0.00288 -0.00637 185 4YY 0.00151 0.00718 -0.00239 -0.00189 0.01770 186 4ZZ 0.00069 -0.00295 -0.00088 0.00258 -0.00398 187 4XY -0.00179 0.00877 0.00545 0.00789 0.00744 188 4XZ 0.00228 0.00514 -0.00172 0.00316 0.00161 189 4YZ 0.00180 0.00293 -0.00476 0.00904 -0.00364 26 27 28 29 30 O O O O O Eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 1 1 C 1S 0.00809 0.02627 -0.00076 -0.00204 -0.00399 2 2S -0.01577 -0.05247 0.00270 0.00550 0.01641 3 2PX 0.02322 -0.02665 0.14828 0.02670 -0.09755 4 2PY 0.00378 0.06698 0.01678 -0.07569 0.25753 5 2PZ 0.09218 -0.06887 -0.06527 0.02546 -0.02039 6 3S -0.02456 -0.09836 -0.01055 -0.00441 0.00026 7 3PX 0.00875 -0.00511 0.04956 0.02042 -0.05338 8 3PY 0.00073 0.01142 0.00053 -0.04090 0.07302 9 3PZ 0.03402 -0.04128 -0.01928 -0.01937 -0.00161 10 4XX 0.00423 -0.00078 -0.00004 -0.00260 0.00852 11 4YY -0.00054 -0.00645 -0.00082 0.00511 -0.01491 12 4ZZ -0.00194 0.00987 -0.00001 0.00025 0.00496 13 4XY 0.00193 -0.00057 0.00743 -0.00186 -0.00358 14 4XZ 0.00371 0.00261 -0.00008 -0.00206 0.00056 15 4YZ 0.00494 -0.00216 -0.00282 0.01012 0.00014 16 2 C 1S 0.00422 -0.03343 0.00418 -0.01879 -0.01535 17 2S -0.01094 0.06672 -0.01154 0.04021 0.02774 18 2PX 0.03365 -0.01000 0.06800 0.00859 -0.01911 19 2PY -0.00272 -0.04600 0.00895 0.24436 0.00186 20 2PZ -0.08950 0.09959 0.07149 -0.14313 -0.07092 21 3S -0.00303 0.10994 -0.00777 0.05635 0.10404 22 3PX 0.01580 -0.00074 0.03107 0.00091 -0.01545 23 3PY -0.00067 -0.01464 0.00582 0.06979 0.04317 24 3PZ -0.03357 0.01303 0.02630 -0.05977 -0.03415 25 4XX 0.00178 -0.00345 0.00151 -0.00170 -0.00067 26 4YY -0.00134 -0.00267 -0.00058 0.00564 -0.00807 27 4ZZ -0.00183 0.00300 -0.00016 -0.01194 0.00478 28 4XY 0.00082 0.00108 0.00191 -0.00089 0.00159 29 4XZ -0.00179 -0.00029 -0.00533 0.00080 0.00253 30 4YZ 0.00093 -0.01137 -0.00073 0.00397 0.00168 31 3 C 1S 0.00422 0.03343 0.00418 -0.01879 0.01535 32 2S -0.01094 -0.06672 -0.01154 0.04021 -0.02774 33 2PX 0.03365 0.01000 0.06800 0.00859 0.01911 34 2PY 0.00274 -0.04598 -0.00897 -0.24432 0.00184 35 2PZ -0.08950 -0.09960 0.07148 -0.14318 0.07092 36 3S -0.00303 -0.10994 -0.00777 0.05635 -0.10404 37 3PX 0.01580 0.00074 0.03107 0.00091 0.01545 38 3PY 0.00068 -0.01463 -0.00583 -0.06978 0.04317 39 3PZ -0.03357 -0.01303 0.02630 -0.05979 0.03416 40 4XX 0.00178 0.00345 0.00151 -0.00170 0.00067 41 4YY -0.00134 0.00267 -0.00058 0.00565 0.00807 42 4ZZ -0.00183 -0.00300 -0.00016 -0.01194 -0.00478 43 4XY -0.00082 0.00108 -0.00191 0.00089 0.00159 44 4XZ -0.00179 0.00029 -0.00533 0.00080 -0.00253 45 4YZ -0.00093 -0.01137 0.00073 -0.00397 0.00168 46 4 C 1S 0.00809 -0.02627 -0.00076 -0.00204 0.00399 47 2S -0.01577 0.05247 0.00270 0.00550 -0.01641 48 2PX 0.02322 0.02665 0.14828 0.02670 0.09755 49 2PY -0.00380 0.06696 -0.01676 0.07568 0.25752 50 2PZ 0.09217 0.06889 -0.06527 0.02548 0.02045 51 3S -0.02456 0.09836 -0.01055 -0.00441 -0.00026 52 3PX 0.00875 0.00511 0.04956 0.02042 0.05338 53 3PY -0.00074 0.01141 -0.00052 0.04091 0.07302 54 3PZ 0.03402 0.04129 -0.01928 -0.01936 0.00163 55 4XX 0.00423 0.00078 -0.00004 -0.00260 -0.00852 56 4YY -0.00054 0.00645 -0.00082 0.00511 0.01491 57 4ZZ -0.00194 -0.00988 -0.00001 0.00025 -0.00496 58 4XY -0.00193 -0.00057 -0.00743 0.00186 -0.00358 59 4XZ 0.00371 -0.00261 -0.00008 -0.00206 -0.00056 60 4YZ -0.00494 -0.00216 0.00282 -0.01012 0.00015 61 5 C 1S -0.00151 0.00223 -0.00206 0.01198 0.01849 62 2S 0.00353 -0.00393 0.00240 -0.02661 -0.03424 63 2PX 0.13099 0.02259 -0.14047 0.03734 0.02042 64 2PY -0.00744 0.00474 -0.01246 0.16507 0.00660 65 2PZ 0.18750 0.06495 0.11669 -0.09894 0.03226 66 3S 0.00343 -0.01344 0.02014 -0.04272 -0.09709 67 3PX 0.05871 0.01773 -0.07161 0.02361 0.00946 68 3PY -0.00281 0.01461 -0.00392 0.06848 0.02640 69 3PZ 0.08594 0.03087 0.05878 -0.03604 0.01160 70 4XX 0.00411 0.00049 0.00222 -0.00183 -0.00300 71 4YY 0.00033 0.00168 -0.00026 -0.00447 0.00635 72 4ZZ -0.00422 -0.00137 -0.00610 0.00983 -0.00195 73 4XY 0.00144 0.00050 -0.00034 -0.00175 -0.00253 74 4XZ 0.00462 -0.00087 -0.00335 -0.00049 0.00130 75 4YZ 0.00192 0.00507 0.00066 -0.00047 0.00426 76 6 C 1S -0.00151 -0.00223 -0.00206 0.01198 -0.01849 77 2S 0.00353 0.00393 0.00240 -0.02661 0.03424 78 2PX 0.13099 -0.02259 -0.14047 0.03734 -0.02042 79 2PY 0.00740 0.00476 0.01244 -0.16505 0.00660 80 2PZ 0.18751 -0.06495 0.11669 -0.09898 -0.03226 81 3S 0.00343 0.01344 0.02014 -0.04272 0.09709 82 3PX 0.05871 -0.01774 -0.07161 0.02361 -0.00946 83 3PY 0.00279 0.01461 0.00390 -0.06847 0.02640 84 3PZ 0.08594 -0.03087 0.05878 -0.03606 -0.01159 85 4XX 0.00411 -0.00049 0.00222 -0.00183 0.00300 86 4YY 0.00033 -0.00168 -0.00026 -0.00447 -0.00635 87 4ZZ -0.00422 0.00137 -0.00610 0.00983 0.00195 88 4XY -0.00144 0.00050 0.00034 0.00175 -0.00253 89 4XZ 0.00462 0.00087 -0.00335 -0.00049 -0.00130 90 4YZ -0.00192 0.00507 -0.00066 0.00047 0.00426 91 7 H 1S -0.00814 -0.06812 -0.01168 0.05122 -0.16379 92 2S -0.00298 -0.05192 -0.01039 0.03562 -0.15586 93 8 H 1S -0.04650 0.10417 0.02510 -0.14148 -0.02104 94 2S -0.03223 0.08304 0.02281 -0.12772 -0.01642 95 9 H 1S -0.04650 -0.10417 0.02510 -0.14148 0.02104 96 2S -0.03223 -0.08304 0.02281 -0.12772 0.01642 97 10 H 1S -0.00814 0.06812 -0.01168 0.05122 0.16379 98 2S -0.00298 0.05192 -0.01039 0.03562 0.15586 99 11 H 1S -0.09596 -0.04114 -0.07115 0.08826 -0.03441 100 2S -0.06771 -0.03689 -0.05362 0.08824 -0.02275 101 12 H 1S 0.11207 -0.02783 -0.03337 0.01080 -0.00344 102 2S 0.07821 -0.01642 -0.02613 0.00431 -0.00937 103 13 H 1S -0.09596 0.04114 -0.07115 0.08826 0.03442 104 2S -0.06771 0.03689 -0.05362 0.08824 0.02275 105 14 H 1S 0.11207 0.02783 -0.03337 0.01080 0.00344 106 2S 0.07821 0.01642 -0.02613 0.00431 0.00937 107 15 C 1S -0.01821 0.03727 0.01272 0.01078 0.02536 108 2S 0.03993 -0.07781 -0.02717 -0.02577 -0.05351 109 2PX -0.09124 -0.13106 0.02410 -0.05258 -0.07139 110 2PY 0.03184 -0.03396 0.01710 0.05107 0.00782 111 2PZ -0.04619 0.16989 -0.13940 -0.09359 -0.17298 112 3S 0.05254 -0.11302 -0.03996 -0.03825 -0.10332 113 3PX -0.04187 -0.06490 0.02299 -0.03014 -0.04803 114 3PY 0.01738 0.00034 0.00602 0.01159 0.04515 115 3PZ -0.01612 0.06519 -0.06706 -0.02611 -0.06301 116 4XX -0.00453 0.01152 0.00033 -0.00074 -0.00185 117 4YY 0.00073 0.00402 -0.00093 -0.00277 0.00807 118 4ZZ 0.00326 -0.00976 0.00501 0.00591 -0.00076 119 4XY -0.00457 -0.00987 0.00111 0.00500 -0.00214 120 4XZ -0.00124 -0.00504 -0.00445 -0.00302 -0.00072 121 4YZ 0.00081 0.01364 -0.00155 -0.00084 -0.00717 122 16 O 1S 0.01065 -0.01215 -0.01399 0.01283 -0.01231 123 2S -0.02378 0.02889 0.02942 -0.02416 0.02885 124 2PX 0.10445 0.19632 -0.03370 0.00758 -0.08770 125 2PY 0.08512 0.05387 -0.00994 -0.07617 0.06041 126 2PZ -0.04059 -0.05040 0.09593 -0.00527 -0.13661 127 3S -0.04974 0.04944 0.07035 -0.06456 0.03823 128 3PX 0.05091 0.10046 -0.01081 0.00356 -0.06488 129 3PY 0.04749 0.02569 -0.00631 -0.04522 0.03737 130 3PZ -0.01739 -0.01701 0.05599 -0.00439 -0.08687 131 4XX 0.00623 0.00271 -0.00900 -0.00289 -0.00386 132 4YY -0.00621 -0.00209 0.00000 0.00673 -0.00067 133 4ZZ 0.00459 -0.00342 0.00328 0.00315 0.00291 134 4XY -0.00184 -0.00650 -0.00114 -0.00122 0.00528 135 4XZ -0.00364 0.00374 -0.00070 -0.00099 -0.00499 136 4YZ 0.00015 0.00199 -0.00697 -0.00097 0.00532 137 17 C 1S -0.02277 0.00000 0.00552 -0.01067 0.00000 138 2S 0.04720 0.00000 -0.01251 0.02576 0.00000 139 2PX -0.12627 0.00000 0.26392 0.11345 0.00000 140 2PY -0.00002 -0.16876 -0.00002 0.00000 -0.04071 141 2PZ 0.19387 -0.00002 0.15255 0.02817 0.00000 142 3S 0.06403 0.00000 -0.01071 0.03020 0.00000 143 3PX -0.04719 0.00000 0.10148 0.04454 0.00000 144 3PY -0.00001 -0.07353 -0.00001 0.00000 -0.00903 145 3PZ 0.07318 -0.00001 0.06164 0.01213 0.00000 146 4XX 0.00559 0.00000 -0.01849 -0.00456 0.00000 147 4YY -0.01710 0.00000 0.01183 -0.00109 0.00000 148 4ZZ 0.01039 0.00000 0.00510 0.00439 0.00000 149 4XY 0.00000 -0.00331 0.00000 0.00000 -0.00934 150 4XZ 0.00787 0.00000 -0.00511 -0.00443 0.00000 151 4YZ 0.00000 0.01021 0.00000 0.00000 -0.00451 152 18 C 1S -0.01821 -0.03727 0.01272 0.01078 -0.02536 153 2S 0.03993 0.07781 -0.02717 -0.02577 0.05351 154 2PX -0.09124 0.13106 0.02410 -0.05258 0.07139 155 2PY -0.03183 -0.03392 -0.01706 -0.05105 0.00778 156 2PZ -0.04620 -0.16990 -0.13940 -0.09360 0.17298 157 3S 0.05254 0.11302 -0.03996 -0.03825 0.10332 158 3PX -0.04187 0.06490 0.02299 -0.03014 0.04803 159 3PY -0.01738 0.00036 -0.00601 -0.01158 0.04513 160 3PZ -0.01613 -0.06519 -0.06706 -0.02611 0.06302 161 4XX -0.00453 -0.01152 0.00033 -0.00074 0.00185 162 4YY 0.00073 -0.00403 -0.00093 -0.00277 -0.00807 163 4ZZ 0.00326 0.00976 0.00501 0.00591 0.00076 164 4XY 0.00457 -0.00987 -0.00111 -0.00500 -0.00214 165 4XZ -0.00124 0.00504 -0.00445 -0.00302 0.00072 166 4YZ -0.00081 0.01364 0.00155 0.00084 -0.00717 167 19 H 1S 0.04059 -0.14904 0.06928 0.05643 0.07024 168 2S 0.02182 -0.11059 0.05151 0.06308 0.06729 169 20 H 1S 0.12079 0.00000 0.08981 0.03529 0.00000 170 2S 0.07960 0.00000 0.06846 0.01864 0.00000 171 21 H 1S 0.06646 0.00000 -0.18356 -0.05946 0.00000 172 2S 0.04380 0.00000 -0.14393 -0.05349 0.00000 173 22 H 1S 0.04059 0.14904 0.06928 0.05643 -0.07024 174 2S 0.02182 0.11059 0.05151 0.06308 -0.06729 175 23 O 1S 0.01065 0.01215 -0.01399 0.01283 0.01231 176 2S -0.02378 -0.02889 0.02942 -0.02416 -0.02885 177 2PX 0.10445 -0.19632 -0.03370 0.00758 0.08770 178 2PY -0.08511 0.05386 0.00992 0.07617 0.06038 179 2PZ -0.04061 0.05041 0.09593 -0.00525 0.13663 180 3S -0.04974 -0.04944 0.07035 -0.06456 -0.03823 181 3PX 0.05091 -0.10046 -0.01081 0.00356 0.06488 182 3PY -0.04748 0.02568 0.00630 0.04522 0.03735 183 3PZ -0.01741 0.01702 0.05600 -0.00438 0.08688 184 4XX 0.00623 -0.00271 -0.00900 -0.00289 0.00386 185 4YY -0.00621 0.00209 -0.00001 0.00673 0.00067 186 4ZZ 0.00459 0.00342 0.00328 0.00315 -0.00291 187 4XY 0.00184 -0.00650 0.00114 0.00122 0.00528 188 4XZ -0.00364 -0.00374 -0.00070 -0.00099 0.00500 189 4YZ -0.00016 0.00199 0.00697 0.00097 0.00532 31 32 33 34 35 O O O O O Eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 1 1 C 1S 0.00539 -0.02077 0.00240 0.00289 -0.01814 2 2S -0.01176 0.05021 -0.00296 -0.00410 0.04182 3 2PX -0.11447 0.13650 -0.07209 0.10997 0.11339 4 2PY -0.00682 0.16862 0.03207 0.08135 0.08077 5 2PZ -0.07502 0.07922 0.21205 0.03743 -0.04830 6 3S -0.02093 0.06352 -0.01118 -0.02367 0.05557 7 3PX -0.04336 0.07844 -0.03783 0.05331 0.03300 8 3PY -0.00240 0.05525 0.00225 0.04205 0.02960 9 3PZ -0.03190 0.04502 0.09416 0.03763 -0.03569 10 4XX 0.00338 0.00169 -0.00867 0.00154 -0.00331 11 4YY -0.00032 -0.00780 -0.00204 -0.00649 -0.00308 12 4ZZ -0.00240 0.00307 0.01046 0.00353 0.00383 13 4XY -0.00628 0.00371 -0.00031 -0.00632 0.00275 14 4XZ 0.00571 0.00083 -0.00014 -0.00461 -0.00679 15 4YZ -0.00064 0.00343 0.00309 -0.00049 -0.00160 16 2 C 1S 0.00084 -0.00542 -0.00732 0.00115 -0.00747 17 2S -0.00343 0.01706 0.01570 -0.00231 0.01674 18 2PX -0.05093 0.04694 -0.02166 0.04177 0.01786 19 2PY 0.07941 0.00832 -0.20906 -0.09651 -0.00499 20 2PZ 0.04314 -0.13749 -0.16387 -0.02083 -0.00021 21 3S -0.00225 0.01802 0.03754 -0.00729 0.03141 22 3PX -0.02488 0.02918 -0.01360 0.01993 0.01316 23 3PY 0.02610 0.01772 -0.07809 -0.03341 0.00312 24 3PZ 0.01769 -0.03176 -0.07458 -0.00725 -0.00530 25 4XX 0.00012 0.00104 -0.00170 -0.00001 -0.00116 26 4YY 0.00095 -0.00517 -0.00322 -0.00305 -0.00191 27 4ZZ -0.00239 0.00245 0.00555 0.00418 0.00290 28 4XY -0.00108 -0.00339 -0.00066 -0.00002 -0.00143 29 4XZ 0.00359 -0.00436 0.00058 -0.00171 -0.00283 30 4YZ 0.00006 0.00949 -0.00088 -0.00228 -0.00139 31 3 C 1S 0.00084 0.00542 -0.00732 0.00115 0.00747 32 2S -0.00343 -0.01706 0.01570 -0.00231 -0.01674 33 2PX -0.05093 -0.04694 -0.02166 0.04177 -0.01786 34 2PY -0.07941 0.00829 0.20910 0.09652 -0.00499 35 2PZ 0.04312 0.13749 -0.16382 -0.02081 0.00021 36 3S -0.00225 -0.01802 0.03754 -0.00729 -0.03141 37 3PX -0.02488 -0.02918 -0.01360 0.01993 -0.01316 38 3PY -0.02610 0.01771 0.07810 0.03341 0.00312 39 3PZ 0.01769 0.03176 -0.07457 -0.00724 0.00530 40 4XX 0.00012 -0.00104 -0.00170 -0.00001 0.00116 41 4YY 0.00095 0.00516 -0.00322 -0.00305 0.00191 42 4ZZ -0.00239 -0.00244 0.00555 0.00419 -0.00290 43 4XY 0.00108 -0.00339 0.00066 0.00002 -0.00143 44 4XZ 0.00359 0.00436 0.00058 -0.00171 0.00283 45 4YZ -0.00006 0.00949 0.00088 0.00228 -0.00138 46 4 C 1S 0.00539 0.02077 0.00240 0.00289 0.01814 47 2S -0.01176 -0.05021 -0.00297 -0.00410 -0.04182 48 2PX -0.11447 -0.13650 -0.07209 0.10997 -0.11339 49 2PY 0.00684 0.16864 -0.03211 -0.08136 0.08076 50 2PZ -0.07502 -0.07918 0.21205 0.03741 0.04832 51 3S -0.02093 -0.06352 -0.01118 -0.02367 -0.05557 52 3PX -0.04336 -0.07844 -0.03784 0.05331 -0.03300 53 3PY 0.00240 0.05526 -0.00227 -0.04206 0.02960 54 3PZ -0.03190 -0.04501 0.09416 0.03762 0.03569 55 4XX 0.00338 -0.00169 -0.00867 0.00154 0.00331 56 4YY -0.00032 0.00780 -0.00204 -0.00649 0.00308 57 4ZZ -0.00240 -0.00306 0.01046 0.00353 -0.00384 58 4XY 0.00628 0.00371 0.00031 0.00632 0.00275 59 4XZ 0.00571 -0.00083 -0.00014 -0.00461 0.00679 60 4YZ 0.00064 0.00344 -0.00309 0.00049 -0.00160 61 5 C 1S 0.00987 0.00261 0.00479 0.01174 0.00582 62 2S -0.02081 -0.00366 -0.00985 -0.02973 -0.00872 63 2PX 0.17347 0.04862 0.07900 -0.02341 0.23088 64 2PY 0.06672 0.01398 -0.11847 0.28307 0.00187 65 2PZ 0.09270 -0.20231 -0.10207 -0.03013 0.12513 66 3S -0.03479 -0.02784 -0.01850 -0.02527 -0.04927 67 3PX 0.08075 0.02174 0.03195 -0.01870 0.11942 68 3PY 0.02800 0.03129 -0.06208 0.13938 0.01313 69 3PZ 0.03884 -0.09124 -0.04817 -0.01766 0.05818 70 4XX 0.00993 -0.00642 -0.00641 0.00403 0.00499 71 4YY -0.00255 0.00293 0.00210 -0.01082 0.00157 72 4ZZ -0.00412 0.00558 0.00555 0.00959 -0.00415 73 4XY 0.00080 0.00017 0.00108 0.00210 0.01337 74 4XZ 0.01017 0.00276 -0.00139 -0.00188 0.01105 75 4YZ 0.00077 -0.01197 -0.00001 -0.00073 0.00905 76 6 C 1S 0.00987 -0.00261 0.00479 0.01174 -0.00582 77 2S -0.02081 0.00366 -0.00985 -0.02973 0.00871 78 2PX 0.17347 -0.04862 0.07900 -0.02341 -0.23088 79 2PY -0.06674 0.01393 0.11849 -0.28306 0.00189 80 2PZ 0.09268 0.20231 -0.10204 -0.03020 -0.12513 81 3S -0.03479 0.02784 -0.01850 -0.02527 0.04927 82 3PX 0.08075 -0.02174 0.03195 -0.01870 -0.11942 83 3PY -0.02801 0.03127 0.06209 -0.13938 0.01314 84 3PZ 0.03883 0.09125 -0.04816 -0.01769 -0.05817 85 4XX 0.00993 0.00642 -0.00641 0.00403 -0.00499 86 4YY -0.00255 -0.00292 0.00210 -0.01082 -0.00157 87 4ZZ -0.00412 -0.00559 0.00555 0.00959 0.00415 88 4XY -0.00080 0.00017 -0.00108 -0.00210 0.01337 89 4XZ 0.01017 -0.00276 -0.00139 -0.00188 -0.01105 90 4YZ -0.00077 -0.01197 0.00001 0.00073 0.00905 91 7 H 1S -0.00156 -0.08998 -0.01948 -0.06172 -0.03792 92 2S 0.00155 -0.09572 -0.01881 -0.04627 -0.04169 93 8 H 1S -0.00677 -0.07730 0.00202 0.02611 0.01243 94 2S -0.00868 -0.07779 0.00625 0.02874 0.01051 95 9 H 1S -0.00677 0.07730 0.00202 0.02611 -0.01243 96 2S -0.00868 0.07779 0.00625 0.02874 -0.01051 97 10 H 1S -0.00156 0.08998 -0.01948 -0.06172 0.03792 98 2S 0.00155 0.09572 -0.01880 -0.04627 0.04169 99 11 H 1S -0.04608 0.12859 0.03943 0.07668 -0.08071 100 2S -0.03826 0.11189 0.04699 0.07170 -0.07301 101 12 H 1S 0.12670 0.04034 -0.02627 0.03412 -0.17235 102 2S 0.11593 0.03538 -0.01979 0.03826 -0.16429 103 13 H 1S -0.04608 -0.12859 0.03943 0.07668 0.08071 104 2S -0.03826 -0.11189 0.04699 0.07170 0.07302 105 14 H 1S 0.12670 -0.04034 -0.02627 0.03412 0.17235 106 2S 0.11593 -0.03538 -0.01979 0.03826 0.16429 107 15 C 1S -0.01243 0.00832 0.00809 -0.00684 -0.03323 108 2S 0.02287 -0.00868 -0.02023 0.01510 0.06914 109 2PX 0.20118 0.01649 0.03100 0.00847 0.01253 110 2PY 0.00485 0.01291 -0.00914 -0.21582 0.02946 111 2PZ 0.00531 0.11228 -0.13718 0.00938 -0.01355 112 3S 0.05030 -0.08203 -0.02792 0.03923 0.12703 113 3PX 0.08252 0.01989 0.01140 0.01149 0.02312 114 3PY 0.00836 0.02382 -0.01265 -0.08577 0.00258 115 3PZ 0.01239 0.03056 -0.06096 0.00452 0.00736 116 4XX -0.01132 -0.00273 -0.01058 -0.00432 -0.00998 117 4YY 0.00266 0.00440 -0.00027 0.00862 -0.00302 118 4ZZ 0.00535 -0.00254 0.01297 -0.00596 0.00811 119 4XY 0.00173 0.00285 -0.00070 -0.00688 0.00651 120 4XZ 0.00539 -0.00389 0.00283 0.00196 -0.00269 121 4YZ -0.00095 0.00914 -0.00054 0.00115 -0.00207 122 16 O 1S -0.01994 0.00313 -0.01061 -0.02923 0.02889 123 2S 0.04555 -0.01132 0.02192 0.05706 -0.05988 124 2PX -0.17077 0.07301 -0.11334 -0.05188 0.02836 125 2PY 0.03877 0.01405 0.02387 0.15787 -0.16009 126 2PZ 0.13630 0.11431 0.04847 0.01649 0.13861 127 3S 0.07862 0.00591 0.04850 0.14557 -0.13304 128 3PX -0.10027 0.05897 -0.06422 -0.03672 0.02689 129 3PY 0.03695 0.00679 0.02478 0.10130 -0.10185 130 3PZ 0.08362 0.07614 0.03116 0.01340 0.09262 131 4XX -0.00196 0.00232 -0.00571 -0.00248 0.00334 132 4YY -0.00230 -0.00247 -0.00233 -0.01199 0.00753 133 4ZZ 0.00029 -0.00275 0.00370 -0.00062 0.00202 134 4XY 0.00772 -0.00256 0.00429 -0.00072 -0.00355 135 4XZ 0.00348 0.00430 -0.00048 -0.00093 0.00104 136 4YZ -0.00527 -0.00394 -0.00238 0.00116 -0.00532 137 17 C 1S 0.01832 0.00000 0.00735 0.02646 0.00000 138 2S -0.03815 0.00000 -0.01652 -0.06523 0.00000 139 2PX 0.10391 0.00000 0.12032 -0.07371 0.00000 140 2PY 0.00001 0.00115 0.00000 -0.00001 0.14509 141 2PZ -0.11683 0.00000 0.02334 0.09977 0.00002 142 3S -0.04276 0.00000 -0.00955 -0.07552 0.00000 143 3PX 0.04560 0.00000 0.04687 -0.04157 0.00000 144 3PY 0.00001 0.00603 0.00000 0.00000 0.04474 145 3PZ -0.04550 0.00000 0.00321 0.04356 0.00001 146 4XX -0.01217 0.00000 -0.01406 -0.00342 0.00000 147 4YY 0.02553 0.00000 0.01355 0.00564 0.00000 148 4ZZ -0.01306 0.00000 0.00036 0.00109 0.00000 149 4XY 0.00000 0.00472 0.00000 0.00000 0.01325 150 4XZ 0.00025 0.00000 -0.00094 0.00522 0.00000 151 4YZ 0.00000 0.00661 0.00000 0.00000 -0.00165 152 18 C 1S -0.01243 -0.00832 0.00809 -0.00684 0.03323 153 2S 0.02287 0.00868 -0.02023 0.01510 -0.06914 154 2PX 0.20118 -0.01649 0.03100 0.00847 -0.01253 155 2PY -0.00485 0.01293 0.00917 0.21582 0.02946 156 2PZ 0.00531 -0.11227 -0.13717 0.00943 0.01356 157 3S 0.05030 0.08203 -0.02792 0.03923 -0.12703 158 3PX 0.08252 -0.01989 0.01140 0.01149 -0.02312 159 3PY -0.00836 0.02382 0.01267 0.08577 0.00258 160 3PZ 0.01239 -0.03055 -0.06096 0.00454 -0.00736 161 4XX -0.01132 0.00273 -0.01058 -0.00432 0.00998 162 4YY 0.00266 -0.00440 -0.00027 0.00862 0.00302 163 4ZZ 0.00535 0.00254 0.01297 -0.00596 -0.00811 164 4XY -0.00173 0.00284 0.00070 0.00688 0.00651 165 4XZ 0.00539 0.00389 0.00283 0.00196 0.00269 166 4YZ 0.00095 0.00914 0.00054 -0.00115 -0.00207 167 19 H 1S 0.02304 -0.06748 0.08058 -0.05299 0.05785 168 2S 0.01725 -0.05760 0.08291 -0.04785 0.03926 169 20 H 1S -0.09078 0.00000 0.01204 0.02593 0.00000 170 2S -0.06712 0.00000 0.01803 0.03420 0.00000 171 21 H 1S -0.07203 0.00000 -0.09423 -0.00355 0.00000 172 2S -0.05242 0.00000 -0.08191 0.00651 0.00000 173 22 H 1S 0.02304 0.06748 0.08058 -0.05299 -0.05785 174 2S 0.01725 0.05760 0.08291 -0.04785 -0.03926 175 23 O 1S -0.01994 -0.00313 -0.01061 -0.02923 -0.02889 176 2S 0.04555 0.01132 0.02192 0.05706 0.05988 177 2PX -0.17077 -0.07301 -0.11334 -0.05188 -0.02836 178 2PY -0.03880 0.01407 -0.02388 -0.15787 -0.16006 179 2PZ 0.13629 -0.11431 0.04846 0.01646 -0.13864 180 3S 0.07862 -0.00591 0.04850 0.14557 0.13304 181 3PX -0.10027 -0.05897 -0.06422 -0.03672 -0.02689 182 3PY -0.03697 0.00680 -0.02479 -0.10131 -0.10183 183 3PZ 0.08361 -0.07613 0.03116 0.01338 -0.09264 184 4XX -0.00196 -0.00232 -0.00571 -0.00248 -0.00334 185 4YY -0.00230 0.00247 -0.00233 -0.01199 -0.00752 186 4ZZ 0.00029 0.00275 0.00370 -0.00062 -0.00202 187 4XY -0.00772 -0.00256 -0.00429 0.00072 -0.00354 188 4XZ 0.00347 -0.00430 -0.00048 -0.00093 -0.00104 189 4YZ 0.00527 -0.00394 0.00237 -0.00117 -0.00532 36 37 38 39 40 O O O O O Eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 1 1 C 1S -0.00384 -0.00389 0.00467 0.01341 -0.01598 2 2S 0.01026 0.00270 -0.01752 -0.01917 0.02829 3 2PX 0.10890 -0.11449 0.02119 0.00302 -0.15746 4 2PY -0.03257 -0.00116 -0.18717 -0.02489 0.02284 5 2PZ -0.01614 0.23590 0.02362 0.03905 -0.11531 6 3S 0.00193 0.06016 -0.00726 -0.11339 0.13259 7 3PX 0.07151 -0.05270 0.00505 -0.00107 -0.07381 8 3PY -0.03565 0.02842 -0.06395 -0.06023 0.04060 9 3PZ -0.01821 0.09718 0.03032 0.03574 -0.06957 10 4XX -0.00089 -0.00989 -0.00828 -0.00053 0.00233 11 4YY 0.00280 0.00097 0.01929 0.00076 -0.00015 12 4ZZ -0.00099 0.00778 -0.00856 0.00308 -0.00369 13 4XY 0.00176 -0.00307 -0.00049 0.00340 -0.00473 14 4XZ -0.00418 -0.00115 -0.00132 0.01059 0.00402 15 4YZ -0.00106 0.00753 -0.00284 0.00162 -0.00350 16 2 C 1S 0.00219 -0.01395 -0.00103 -0.00527 0.00646 17 2S -0.00549 0.04209 0.00598 0.00503 -0.00909 18 2PX 0.01868 -0.01005 0.00603 0.29690 -0.04143 19 2PY -0.00018 -0.02085 0.14098 0.00439 0.01003 20 2PZ 0.02742 -0.21544 0.02755 0.00295 0.06691 21 3S 0.01344 -0.01843 -0.02196 0.04032 -0.05257 22 3PX 0.01398 -0.00859 0.00157 0.20262 -0.00909 23 3PY 0.00807 -0.05443 0.05227 0.00051 0.01678 24 3PZ -0.00473 -0.05478 0.02914 -0.01074 0.04548 25 4XX 0.00001 -0.00065 0.00045 -0.00090 -0.00057 26 4YY 0.00178 -0.00143 0.00623 0.00017 0.00099 27 4ZZ 0.00017 -0.00140 -0.00931 -0.00211 0.00283 28 4XY -0.00149 0.00067 -0.00023 0.01295 0.00334 29 4XZ -0.00209 0.00260 0.00028 0.00047 0.00347 30 4YZ -0.00174 0.01834 0.00465 0.00164 -0.00585 31 3 C 1S -0.00219 0.01395 -0.00103 -0.00527 -0.00646 32 2S 0.00549 -0.04209 0.00598 0.00503 0.00909 33 2PX -0.01868 0.01005 0.00603 0.29690 0.04142 34 2PY -0.00017 -0.02090 -0.14099 -0.00439 0.01005 35 2PZ -0.02742 0.21543 0.02752 0.00294 -0.06691 36 3S -0.01344 0.01843 -0.02196 0.04033 0.05257 37 3PX -0.01398 0.00859 0.00157 0.20262 0.00908 38 3PY 0.00806 -0.05444 -0.05227 -0.00051 0.01679 39 3PZ 0.00473 0.05477 0.02913 -0.01074 -0.04548 40 4XX -0.00001 0.00065 0.00045 -0.00090 0.00057 41 4YY -0.00178 0.00142 0.00623 0.00017 -0.00099 42 4ZZ -0.00017 0.00141 -0.00931 -0.00211 -0.00283 43 4XY -0.00149 0.00067 0.00023 -0.01295 0.00334 44 4XZ 0.00209 -0.00260 0.00028 0.00046 -0.00347 45 4YZ -0.00174 0.01834 -0.00464 -0.00164 -0.00585 46 4 C 1S 0.00384 0.00389 0.00467 0.01341 0.01598 47 2S -0.01026 -0.00270 -0.01752 -0.01917 -0.02829 48 2PX -0.10890 0.11449 0.02119 0.00302 0.15746 49 2PY -0.03257 -0.00111 0.18717 0.02488 0.02281 50 2PZ 0.01613 -0.23590 0.02366 0.03906 0.11532 51 3S -0.00193 -0.06016 -0.00726 -0.11339 -0.13259 52 3PX -0.07151 0.05270 0.00505 -0.00107 0.07381 53 3PY -0.03565 0.02845 0.06394 0.06022 0.04058 54 3PZ 0.01820 -0.09717 0.03034 0.03575 0.06958 55 4XX 0.00089 0.00989 -0.00828 -0.00053 -0.00233 56 4YY -0.00280 -0.00098 0.01929 0.00076 0.00015 57 4ZZ 0.00099 -0.00777 -0.00856 0.00308 0.00369 58 4XY 0.00176 -0.00307 0.00049 -0.00341 -0.00473 59 4XZ 0.00418 0.00115 -0.00132 0.01059 -0.00402 60 4YZ -0.00106 0.00753 0.00284 -0.00162 -0.00350 61 5 C 1S -0.00086 -0.00815 -0.00568 0.01113 -0.00132 62 2S -0.00519 0.01886 0.01166 -0.02726 0.00023 63 2PX 0.11440 -0.10263 0.01250 0.03107 -0.07219 64 2PY -0.00588 0.01275 -0.17413 -0.02912 0.00535 65 2PZ 0.03129 0.18564 -0.02019 -0.05109 -0.02185 66 3S 0.02531 0.05059 0.02879 -0.03289 0.03305 67 3PX 0.04409 -0.06887 0.00738 0.00238 -0.05673 68 3PY -0.00751 0.00864 -0.08393 -0.03059 0.00225 69 3PZ 0.01526 0.08895 -0.01658 -0.00102 0.02000 70 4XX 0.00294 0.00904 -0.00714 -0.00400 -0.00588 71 4YY -0.00140 0.00021 0.00899 -0.00119 0.00062 72 4ZZ -0.00186 -0.01163 -0.00467 0.00591 0.00416 73 4XY 0.00755 -0.00595 -0.00374 -0.00083 -0.00465 74 4XZ 0.00505 0.00113 0.00020 -0.00186 -0.00552 75 4YZ 0.00196 0.01151 0.00280 -0.00019 -0.00110 76 6 C 1S 0.00086 0.00815 -0.00568 0.01113 0.00132 77 2S 0.00519 -0.01886 0.01166 -0.02726 -0.00023 78 2PX -0.11440 0.10263 0.01250 0.03107 0.07219 79 2PY -0.00587 0.01279 0.17413 0.02913 0.00535 80 2PZ -0.03129 -0.18564 -0.02015 -0.05109 0.02185 81 3S -0.02531 -0.05059 0.02879 -0.03289 -0.03305 82 3PX -0.04409 0.06887 0.00738 0.00238 0.05673 83 3PY -0.00751 0.00866 0.08394 0.03059 0.00225 84 3PZ -0.01527 -0.08895 -0.01656 -0.00101 -0.02000 85 4XX -0.00294 -0.00904 -0.00714 -0.00400 0.00588 86 4YY 0.00140 -0.00021 0.00899 -0.00119 -0.00062 87 4ZZ 0.00186 0.01163 -0.00467 0.00591 -0.00416 88 4XY 0.00755 -0.00595 0.00374 0.00083 -0.00465 89 4XZ -0.00505 -0.00113 0.00020 -0.00186 0.00552 90 4YZ 0.00196 0.01151 -0.00279 0.00018 -0.00110 91 7 H 1S 0.02558 0.01153 0.14800 0.00586 -0.00135 92 2S 0.00535 0.01457 0.17511 -0.00084 -0.01357 93 8 H 1S 0.01461 -0.11944 -0.04830 -0.01105 0.04202 94 2S 0.02048 -0.15340 -0.05857 -0.01306 0.05202 95 9 H 1S -0.01461 0.11944 -0.04830 -0.01105 -0.04202 96 2S -0.02048 0.15340 -0.05857 -0.01306 -0.05202 97 10 H 1S -0.02558 -0.01153 0.14800 0.00586 0.00135 98 2S -0.00535 -0.01457 0.17511 -0.00084 0.01357 99 11 H 1S -0.01999 -0.13155 -0.03110 0.02545 0.02620 100 2S -0.02018 -0.14900 -0.04241 0.05994 0.05088 101 12 H 1S -0.07813 -0.02439 -0.04275 -0.02077 0.05908 102 2S -0.08104 -0.02967 -0.04562 -0.00769 0.07241 103 13 H 1S 0.01999 0.13155 -0.03110 0.02545 -0.02620 104 2S 0.02018 0.14901 -0.04241 0.05994 -0.05088 105 14 H 1S 0.07813 0.02439 -0.04275 -0.02077 -0.05908 106 2S 0.08104 0.02967 -0.04562 -0.00769 -0.07241 107 15 C 1S 0.01247 -0.00192 -0.00742 -0.01592 0.00894 108 2S -0.02353 0.00733 0.01690 0.03652 -0.02522 109 2PX 0.13803 0.03657 -0.01920 0.01264 -0.07779 110 2PY 0.04140 0.01089 -0.27914 0.00932 0.00611 111 2PZ 0.00274 0.06403 -0.01299 0.01122 -0.14283 112 3S -0.07618 0.01247 0.04303 0.07119 -0.02580 113 3PX 0.01557 0.04430 -0.01832 0.05383 0.00913 114 3PY 0.07907 0.02048 -0.11702 0.01060 0.00402 115 3PZ 0.00664 0.01852 -0.02038 0.02334 -0.03585 116 4XX -0.01282 0.00488 -0.00934 -0.00912 -0.01354 117 4YY 0.00804 0.00081 0.01653 0.00287 0.00236 118 4ZZ 0.00328 -0.00619 -0.00899 0.00533 0.01246 119 4XY -0.00129 0.00064 -0.00062 0.00098 -0.00614 120 4XZ 0.00775 -0.00387 0.00100 -0.00999 -0.01342 121 4YZ 0.00340 0.00443 0.00537 0.00229 -0.00630 122 16 O 1S -0.02647 -0.00568 -0.02052 0.00242 0.00338 123 2S 0.04976 0.01037 0.03753 -0.00774 -0.00921 124 2PX -0.11439 0.07892 -0.08787 0.11285 0.16615 125 2PY 0.38118 0.05405 0.13168 0.01041 0.10189 126 2PZ 0.05530 0.09855 0.00886 0.25459 0.32130 127 3S 0.09550 0.03806 0.10502 0.01359 -0.01445 128 3PX -0.07573 0.05999 -0.06232 0.08480 0.13835 129 3PY 0.26021 0.03377 0.09301 -0.00282 0.07802 130 3PZ 0.03549 0.06905 0.01082 0.18352 0.23557 131 4XX 0.00022 0.00142 -0.00440 0.00589 0.00089 132 4YY -0.01784 -0.00343 -0.00835 -0.00098 -0.00617 133 4ZZ 0.00155 -0.00165 -0.00092 -0.00468 0.00500 134 4XY 0.01089 -0.00232 -0.00138 -0.00266 -0.00469 135 4XZ 0.00174 0.00256 -0.00050 0.00299 0.00186 136 4YZ -0.00089 -0.00359 0.00299 -0.00872 -0.01081 137 17 C 1S 0.00000 0.00000 0.02446 -0.00629 0.00000 138 2S 0.00000 0.00000 -0.06383 0.01896 0.00000 139 2PX 0.00000 0.00000 -0.04640 -0.05890 0.00000 140 2PY -0.12940 -0.02958 -0.00001 0.00001 0.00967 141 2PZ -0.00001 0.00000 0.08485 -0.09787 0.00000 142 3S 0.00000 0.00000 -0.07022 0.02126 0.00000 143 3PX 0.00000 0.00000 -0.02687 -0.02953 0.00000 144 3PY 0.02322 -0.00471 0.00000 0.00000 0.04007 145 3PZ 0.00000 0.00000 0.03379 0.02945 0.00000 146 4XX 0.00000 0.00000 -0.00564 0.01564 0.00000 147 4YY 0.00000 0.00000 0.00680 0.00669 0.00000 148 4ZZ 0.00000 0.00000 0.00194 -0.02447 0.00000 149 4XY -0.01795 0.00279 0.00000 0.00000 0.01170 150 4XZ 0.00000 0.00000 0.00285 0.00382 0.00000 151 4YZ 0.01363 0.00827 0.00000 0.00000 0.02199 152 18 C 1S -0.01247 0.00192 -0.00742 -0.01592 -0.00894 153 2S 0.02353 -0.00733 0.01690 0.03652 0.02522 154 2PX -0.13803 -0.03657 -0.01920 0.01264 0.07779 155 2PY 0.04140 0.01091 0.27915 -0.00932 0.00608 156 2PZ -0.00273 -0.06403 -0.01293 0.01122 0.14283 157 3S 0.07618 -0.01247 0.04303 0.07119 0.02580 158 3PX -0.01557 -0.04430 -0.01832 0.05383 -0.00913 159 3PY 0.07907 0.02049 0.11702 -0.01061 0.00401 160 3PZ -0.00662 -0.01851 -0.02036 0.02334 0.03585 161 4XX 0.01282 -0.00488 -0.00934 -0.00912 0.01354 162 4YY -0.00804 -0.00081 0.01653 0.00287 -0.00236 163 4ZZ -0.00328 0.00619 -0.00899 0.00533 -0.01246 164 4XY -0.00129 0.00064 0.00062 -0.00097 -0.00614 165 4XZ -0.00775 0.00387 0.00100 -0.00999 0.01342 166 4YZ 0.00340 0.00443 -0.00537 -0.00229 -0.00630 167 19 H 1S 0.00194 -0.04492 -0.06757 0.02609 0.10858 168 2S 0.00650 -0.06514 -0.08148 0.02618 0.14028 169 20 H 1S 0.00000 0.00000 0.02484 -0.11639 0.00000 170 2S 0.00000 0.00000 0.03953 -0.20667 0.00000 171 21 H 1S 0.00000 0.00000 -0.02034 0.08962 0.00000 172 2S 0.00000 0.00000 -0.00917 0.10375 0.00000 173 22 H 1S -0.00194 0.04492 -0.06757 0.02609 -0.10858 174 2S -0.00650 0.06514 -0.08148 0.02618 -0.14028 175 23 O 1S 0.02647 0.00568 -0.02052 0.00242 -0.00338 176 2S -0.04976 -0.01037 0.03753 -0.00774 0.00921 177 2PX 0.11439 -0.07892 -0.08787 0.11284 -0.16615 178 2PY 0.38119 0.05407 -0.13169 -0.01047 0.10196 179 2PZ -0.05522 -0.09854 0.00883 0.25459 -0.32129 180 3S -0.09550 -0.03806 0.10502 0.01359 0.01445 181 3PX 0.07573 -0.05999 -0.06232 0.08480 -0.13835 182 3PY 0.26022 0.03379 -0.09302 0.00278 0.07808 183 3PZ -0.03543 -0.06904 0.01080 0.18352 -0.23556 184 4XX -0.00022 -0.00142 -0.00440 0.00589 -0.00089 185 4YY 0.01784 0.00343 -0.00835 -0.00098 0.00617 186 4ZZ -0.00155 0.00165 -0.00092 -0.00467 -0.00500 187 4XY 0.01089 -0.00232 0.00138 0.00266 -0.00469 188 4XZ -0.00173 -0.00256 -0.00050 0.00299 -0.00187 189 4YZ -0.00089 -0.00359 -0.00299 0.00872 -0.01081 41 42 43 44 45 O V V V V Eigenvalues -- -0.23218 0.01747 0.07617 0.09738 0.11676 1 1 C 1S 0.01294 0.00214 0.03684 0.01702 0.00505 2 2S -0.01967 0.00184 -0.05760 -0.01935 -0.01874 3 2PX 0.11546 -0.00811 -0.00860 0.01734 0.01721 4 2PY -0.02093 -0.00004 0.07838 0.01469 0.11818 5 2PZ 0.03760 0.00208 0.00804 -0.01707 -0.04212 6 3S -0.11471 -0.05915 -0.48995 -0.29431 -0.07619 7 3PX 0.04223 0.12540 0.01706 0.10418 0.02565 8 3PY -0.05271 -0.01484 0.16162 -0.00931 0.44520 9 3PZ 0.04691 0.02604 -0.04502 0.05720 -0.00145 10 4XX 0.00334 -0.00435 0.00068 -0.01509 -0.00796 11 4YY 0.00032 0.00045 0.01305 0.00508 0.01244 12 4ZZ -0.00087 0.00418 -0.00724 0.01334 -0.00544 13 4XY 0.00167 0.00125 -0.00060 -0.00049 -0.00020 14 4XZ -0.01341 0.02552 0.00050 -0.00110 -0.00087 15 4YZ 0.00111 0.00035 0.00115 -0.00842 0.00660 16 2 C 1S -0.00327 -0.00012 0.02754 -0.01779 0.04150 17 2S 0.00180 0.00161 -0.07096 0.03236 -0.03883 18 2PX -0.24680 0.40536 -0.00438 -0.03710 0.02369 19 2PY 0.00491 -0.00173 0.03606 -0.01000 0.11096 20 2PZ -0.02536 0.02581 -0.03161 -0.04612 -0.15965 21 3S 0.02431 -0.00446 -0.20454 0.16122 -0.81067 22 3PX -0.18850 0.56190 0.01363 -0.02818 0.02066 23 3PY 0.00492 -0.00812 0.06152 -0.07460 0.27894 24 3PZ -0.03211 0.03734 -0.10393 -0.06421 -0.30529 25 4XX 0.00042 -0.00006 0.00463 -0.00342 -0.00461 26 4YY 0.00005 0.00023 -0.00484 0.00367 0.00195 27 4ZZ -0.00227 0.00016 0.00283 -0.00614 0.01022 28 4XY -0.01143 -0.02296 -0.00014 -0.00309 0.00201 29 4XZ -0.00299 0.00121 0.00031 -0.00183 -0.00063 30 4YZ -0.00028 -0.00143 -0.00860 -0.00214 -0.01697 31 3 C 1S -0.00327 0.00012 0.02754 -0.01779 0.04150 32 2S 0.00180 -0.00161 -0.07096 0.03236 -0.03883 33 2PX -0.24680 -0.40536 -0.00438 -0.03710 0.02369 34 2PY -0.00491 -0.00173 -0.03605 0.01001 -0.11093 35 2PZ -0.02536 -0.02581 -0.03162 -0.04612 -0.15967 36 3S 0.02431 0.00446 -0.20454 0.16122 -0.81067 37 3PX -0.18850 -0.56190 0.01363 -0.02818 0.02066 38 3PY -0.00492 -0.00811 -0.06150 0.07462 -0.27887 39 3PZ -0.03211 -0.03734 -0.10394 -0.06420 -0.30535 40 4XX 0.00042 0.00006 0.00463 -0.00342 -0.00461 41 4YY 0.00005 -0.00023 -0.00485 0.00367 0.00195 42 4ZZ -0.00227 -0.00016 0.00283 -0.00614 0.01023 43 4XY 0.01143 -0.02296 0.00014 0.00309 -0.00201 44 4XZ -0.00299 -0.00121 0.00031 -0.00183 -0.00064 45 4YZ 0.00028 -0.00143 0.00860 0.00214 0.01697 46 4 C 1S 0.01294 -0.00214 0.03684 0.01702 0.00505 47 2S -0.01967 -0.00184 -0.05760 -0.01935 -0.01874 48 2PX 0.11546 0.00811 -0.00860 0.01734 0.01721 49 2PY 0.02092 -0.00004 -0.07838 -0.01468 -0.11817 50 2PZ 0.03760 -0.00208 0.00803 -0.01707 -0.04215 51 3S -0.11471 0.05915 -0.48995 -0.29431 -0.07618 52 3PX 0.04223 -0.12540 0.01706 0.10418 0.02565 53 3PY 0.05270 -0.01483 -0.16161 0.00930 -0.44520 54 3PZ 0.04693 -0.02605 -0.04506 0.05720 -0.00155 55 4XX 0.00334 0.00435 0.00068 -0.01509 -0.00796 56 4YY 0.00032 -0.00045 0.01305 0.00507 0.01244 57 4ZZ -0.00087 -0.00418 -0.00724 0.01335 -0.00544 58 4XY -0.00167 0.00126 0.00060 0.00049 0.00020 59 4XZ -0.01341 -0.02552 0.00050 -0.00110 -0.00087 60 4YZ -0.00111 0.00035 -0.00115 0.00842 -0.00659 61 5 C 1S -0.01762 -0.02962 0.04454 0.04241 -0.01349 62 2S 0.03584 0.04903 -0.06058 -0.07343 0.01589 63 2PX -0.08208 -0.06876 -0.05970 -0.08792 0.07008 64 2PY 0.01743 0.04624 -0.06125 -0.04298 0.03173 65 2PZ 0.05554 0.05738 0.10104 -0.11384 -0.08006 66 3S 0.12078 0.30071 -0.67244 -0.54477 0.31841 67 3PX -0.06191 -0.05931 -0.18730 -0.31405 0.22746 68 3PY 0.03295 0.08676 -0.17541 -0.17132 0.18231 69 3PZ 0.03711 0.05343 0.23944 -0.32213 -0.24408 70 4XX -0.00075 0.00177 0.00088 0.01459 0.00343 71 4YY 0.00233 -0.00020 0.00109 -0.00436 0.00049 72 4ZZ -0.00294 -0.00825 0.00720 -0.00318 -0.00597 73 4XY 0.00006 -0.00321 0.00510 0.00734 0.00294 74 4XZ -0.00153 0.00146 0.00292 0.01071 -0.00774 75 4YZ 0.00136 0.00283 -0.00570 0.00830 -0.00263 76 6 C 1S -0.01762 0.02962 0.04454 0.04241 -0.01349 77 2S 0.03584 -0.04903 -0.06058 -0.07343 0.01589 78 2PX -0.08208 0.06876 -0.05970 -0.08792 0.07008 79 2PY -0.01745 0.04625 0.06123 0.04301 -0.03171 80 2PZ 0.05554 -0.05737 0.10105 -0.11383 -0.08007 81 3S 0.12078 -0.30071 -0.67244 -0.54477 0.31841 82 3PX -0.06191 0.05931 -0.18730 -0.31405 0.22746 83 3PY -0.03296 0.08677 0.17535 0.17139 -0.18226 84 3PZ 0.03711 -0.05341 0.23948 -0.32209 -0.24413 85 4XX -0.00075 -0.00177 0.00088 0.01459 0.00343 86 4YY 0.00233 0.00020 0.00109 -0.00436 0.00049 87 4ZZ -0.00294 0.00825 0.00720 -0.00318 -0.00597 88 4XY -0.00006 -0.00321 -0.00510 -0.00734 -0.00293 89 4XZ -0.00153 -0.00146 0.00292 0.01071 -0.00774 90 4YZ -0.00136 0.00282 0.00570 -0.00830 0.00263 91 7 H 1S 0.00221 0.00012 0.04322 0.02163 0.04382 92 2S 0.00107 0.00213 0.54378 0.17158 0.60438 93 8 H 1S -0.00675 -0.00242 0.02046 -0.01562 0.07461 94 2S -0.00823 -0.00334 0.34151 -0.06743 1.02288 95 9 H 1S -0.00675 0.00242 0.02046 -0.01562 0.07461 96 2S -0.00823 0.00334 0.34151 -0.06743 1.02288 97 10 H 1S 0.00221 -0.00012 0.04322 0.02163 0.04382 98 2S 0.00107 -0.00213 0.54378 0.17158 0.60438 99 11 H 1S -0.01935 -0.03778 0.02774 -0.04468 -0.01382 100 2S -0.03280 -0.14590 0.68244 -0.17075 -0.46378 101 12 H 1S -0.00994 -0.00587 0.01280 0.07389 -0.00929 102 2S -0.04234 0.11060 0.36450 0.92038 -0.21537 103 13 H 1S -0.01935 0.03778 0.02774 -0.04468 -0.01382 104 2S -0.03280 0.14590 0.68244 -0.17075 -0.46378 105 14 H 1S -0.00994 0.00587 0.01280 0.07389 -0.00929 106 2S -0.04234 -0.11060 0.36450 0.92038 -0.21537 107 15 C 1S 0.00905 0.02348 0.03642 0.01291 -0.00532 108 2S -0.02394 -0.04275 -0.06434 -0.05158 0.00382 109 2PX -0.08418 -0.07400 0.00371 0.11972 -0.03699 110 2PY -0.03776 -0.04406 -0.04820 0.00992 0.02224 111 2PZ -0.09037 -0.06369 0.13254 -0.13959 -0.09096 112 3S -0.03249 -0.23706 -0.47979 0.10443 0.17270 113 3PX -0.00247 -0.12927 0.01527 0.36669 -0.12448 114 3PY -0.03383 -0.08646 -0.12773 0.01390 0.13678 115 3PZ -0.01778 -0.09524 0.33040 -0.26795 -0.22264 116 4XX -0.01018 -0.00133 0.00288 0.01898 0.00110 117 4YY -0.00045 -0.00079 -0.00098 -0.01043 -0.00029 118 4ZZ 0.01216 0.00703 0.00432 -0.01232 -0.00043 119 4XY 0.00035 -0.00320 -0.00528 -0.01309 -0.00288 120 4XZ -0.01185 0.00005 -0.00262 -0.01259 0.00520 121 4YZ 0.00185 -0.00309 -0.00811 0.01027 -0.00257 122 16 O 1S 0.00122 0.00254 -0.00096 -0.03292 0.00330 123 2S -0.00579 -0.01318 -0.00551 0.05434 0.00160 124 2PX 0.11899 0.00001 0.00974 0.15638 0.01430 125 2PY 0.03164 -0.00160 0.00305 -0.05059 -0.00551 126 2PZ 0.24990 -0.01578 -0.03836 -0.04771 0.04105 127 3S 0.01087 -0.00849 0.01561 0.37220 -0.05829 128 3PX 0.09326 0.02672 0.01924 0.22728 -0.00663 129 3PY 0.02689 0.01374 0.03810 -0.10047 -0.01706 130 3PZ 0.19336 -0.00069 -0.05980 -0.06631 0.07210 131 4XX 0.00388 -0.00465 -0.00489 -0.01084 0.00020 132 4YY -0.00439 -0.00402 -0.00347 -0.00383 0.00533 133 4ZZ -0.00162 0.00127 -0.00306 -0.01121 0.00366 134 4XY -0.00370 -0.00147 -0.00236 -0.00098 0.00177 135 4XZ 0.00399 0.00283 0.00473 -0.00187 -0.00318 136 4YZ -0.00672 0.00160 -0.00064 0.00104 -0.00102 137 17 C 1S 0.00872 0.00000 0.01489 0.00123 -0.01073 138 2S -0.02085 0.00000 -0.02791 0.00816 0.03666 139 2PX -0.09356 0.00000 0.02801 -0.00516 -0.01628 140 2PY 0.00001 -0.01295 0.00000 0.00000 0.00000 141 2PZ -0.12992 0.00000 -0.02103 0.00564 -0.00487 142 3S -0.04466 0.00000 -0.18057 -0.04181 0.07437 143 3PX 0.00913 0.00000 0.08822 0.01030 -0.08963 144 3PY 0.00000 0.04694 0.00001 0.00000 0.00000 145 3PZ -0.01228 0.00001 -0.11659 0.04165 0.00469 146 4XX 0.02138 0.00000 0.00739 0.00583 -0.00077 147 4YY 0.00716 0.00000 -0.00139 -0.00965 0.00167 148 4ZZ -0.02723 0.00000 0.00285 0.00263 -0.00172 149 4XY 0.00000 0.00217 0.00000 0.00000 0.00000 150 4XZ 0.00696 0.00000 0.00080 -0.00430 -0.00144 151 4YZ 0.00000 0.00042 0.00000 0.00000 0.00000 152 18 C 1S 0.00905 -0.02348 0.03642 0.01291 -0.00532 153 2S -0.02394 0.04275 -0.06434 -0.05158 0.00382 154 2PX -0.08418 0.07400 0.00371 0.11972 -0.03699 155 2PY 0.03779 -0.04408 0.04817 -0.00989 -0.02222 156 2PZ -0.09037 0.06368 0.13255 -0.13959 -0.09097 157 3S -0.03249 0.23706 -0.47979 0.10443 0.17270 158 3PX -0.00247 0.12927 0.01527 0.36669 -0.12448 159 3PY 0.03383 -0.08648 0.12766 -0.01383 -0.13673 160 3PZ -0.01778 0.09522 0.33043 -0.26795 -0.22267 161 4XX -0.01018 0.00133 0.00288 0.01898 0.00110 162 4YY -0.00045 0.00079 -0.00099 -0.01042 -0.00029 163 4ZZ 0.01216 -0.00703 0.00433 -0.01233 -0.00043 164 4XY -0.00035 -0.00320 0.00528 0.01309 0.00288 165 4XZ -0.01185 -0.00005 -0.00261 -0.01259 0.00520 166 4YZ -0.00185 -0.00308 0.00810 -0.01027 0.00257 167 19 H 1S 0.05621 0.03121 0.02699 -0.04808 0.00412 168 2S 0.09259 0.10099 0.70802 -0.44120 -0.34323 169 20 H 1S -0.14217 0.00000 0.00938 0.01000 -0.01438 170 2S -0.16430 0.00000 0.20136 -0.00595 -0.03267 171 21 H 1S 0.11622 0.00000 0.01597 0.03445 -0.00612 172 2S 0.17645 0.00000 0.16328 0.08266 -0.15157 173 22 H 1S 0.05621 -0.03121 0.02699 -0.04808 0.00412 174 2S 0.09259 -0.10099 0.70802 -0.44120 -0.34323 175 23 O 1S 0.00122 -0.00254 -0.00096 -0.03292 0.00330 176 2S -0.00579 0.01318 -0.00551 0.05434 0.00160 177 2PX 0.11899 -0.00001 0.00974 0.15638 0.01430 178 2PY -0.03169 -0.00160 -0.00304 0.05060 0.00550 179 2PZ 0.24990 0.01578 -0.03836 -0.04770 0.04105 180 3S 0.01087 0.00849 0.01561 0.37220 -0.05828 181 3PX 0.09326 -0.02672 0.01924 0.22728 -0.00663 182 3PY -0.02693 0.01374 -0.03809 0.10049 0.01705 183 3PZ 0.19336 0.00069 -0.05980 -0.06629 0.07210 184 4XX 0.00388 0.00465 -0.00489 -0.01084 0.00020 185 4YY -0.00439 0.00402 -0.00347 -0.00383 0.00533 186 4ZZ -0.00161 -0.00127 -0.00306 -0.01121 0.00366 187 4XY 0.00370 -0.00147 0.00236 0.00098 -0.00177 188 4XZ 0.00399 -0.00283 0.00473 -0.00187 -0.00318 189 4YZ 0.00672 0.00160 0.00064 -0.00104 0.00102 46 47 48 49 50 V V V V V Eigenvalues -- 0.12680 0.13942 0.14529 0.14550 0.16194 1 1 C 1S 0.00860 0.00837 -0.02903 -0.03039 0.00224 2 2S 0.00295 -0.00805 0.03479 0.03171 -0.02756 3 2PX -0.01351 -0.02323 0.09703 -0.00613 0.00614 4 2PY 0.10785 0.02537 -0.01612 -0.18603 -0.08978 5 2PZ -0.02761 0.01772 0.00014 -0.03108 -0.05597 6 3S -0.38089 -0.12814 0.44686 0.68047 0.16530 7 3PX 0.10080 -0.01929 0.27509 -0.03625 0.09263 8 3PY 0.26845 0.09460 -0.10438 -0.62827 -0.14644 9 3PZ -0.12090 -0.01159 0.00485 0.05623 -0.34944 10 4XX -0.00958 0.00318 -0.00531 -0.01200 0.00401 11 4YY 0.00590 0.00179 0.00124 -0.00016 -0.00983 12 4ZZ 0.00479 -0.00275 -0.00154 0.00624 0.00447 13 4XY -0.00624 0.00278 0.00322 -0.00301 -0.00203 14 4XZ -0.00247 -0.00264 0.00987 -0.00021 -0.00124 15 4YZ -0.00319 -0.00032 0.00225 -0.00110 0.01315 16 2 C 1S 0.00139 -0.00441 0.01223 -0.02972 -0.06343 17 2S -0.00263 0.03659 -0.01092 0.04664 0.09873 18 2PX -0.03935 -0.08153 -0.04326 -0.00431 -0.02777 19 2PY 0.01743 0.00129 0.02256 -0.06971 -0.06428 20 2PZ -0.03065 0.03211 -0.01909 0.05305 0.06106 21 3S -0.07981 0.04369 -0.24179 0.55908 1.00657 22 3PX -0.04290 -0.02113 -0.11026 -0.02887 -0.04954 23 3PY -0.08901 -0.04975 0.12723 0.06565 -0.17357 24 3PZ -0.14248 0.03919 -0.03001 0.27624 0.38942 25 4XX -0.00078 -0.00654 0.00041 -0.00429 0.00020 26 4YY -0.00364 0.00456 -0.00045 0.00621 -0.00565 27 4ZZ 0.00286 0.00670 0.00304 -0.00340 -0.00144 28 4XY 0.00182 -0.00218 -0.00326 -0.00045 0.00134 29 4XZ 0.00132 -0.00022 -0.01349 0.00024 0.00041 30 4YZ 0.00031 -0.00072 0.00023 -0.00149 -0.00178 31 3 C 1S -0.00139 -0.00441 0.01223 0.02972 0.06343 32 2S 0.00263 0.03659 -0.01093 -0.04664 -0.09873 33 2PX 0.03935 -0.08153 -0.04326 0.00431 0.02777 34 2PY 0.01742 -0.00130 -0.02256 -0.06970 -0.06426 35 2PZ 0.03065 0.03211 -0.01910 -0.05307 -0.06107 36 3S 0.07981 0.04370 -0.24183 -0.55907 -1.00656 37 3PX 0.04290 -0.02113 -0.11026 0.02888 0.04954 38 3PY -0.08904 0.04974 -0.12722 0.06572 -0.17348 39 3PZ 0.14246 0.03921 -0.03006 -0.27622 -0.38946 40 4XX 0.00078 -0.00654 0.00041 0.00429 -0.00020 41 4YY 0.00364 0.00456 -0.00045 -0.00621 0.00565 42 4ZZ -0.00286 0.00670 0.00304 0.00340 0.00144 43 4XY 0.00182 0.00218 0.00326 -0.00045 0.00134 44 4XZ -0.00132 -0.00022 -0.01349 -0.00024 -0.00041 45 4YZ 0.00031 0.00071 -0.00023 -0.00149 -0.00178 46 4 C 1S -0.00860 0.00837 -0.02903 0.03039 -0.00223 47 2S -0.00295 -0.00805 0.03479 -0.03171 0.02756 48 2PX 0.01351 -0.02323 0.09703 0.00612 -0.00614 49 2PY 0.10784 -0.02537 0.01611 -0.18604 -0.08979 50 2PZ 0.02764 0.01771 0.00014 0.03104 0.05595 51 3S 0.38089 -0.12813 0.44681 -0.68050 -0.16531 52 3PX -0.10080 -0.01929 0.27510 0.03623 -0.09262 53 3PY 0.26843 -0.09459 0.10434 -0.62826 -0.14652 54 3PZ 0.12096 -0.01161 0.00487 -0.05637 0.34941 55 4XX 0.00958 0.00318 -0.00531 0.01200 -0.00401 56 4YY -0.00590 0.00179 0.00125 0.00016 0.00983 57 4ZZ -0.00479 -0.00275 -0.00154 -0.00624 -0.00447 58 4XY -0.00624 -0.00278 -0.00322 -0.00301 -0.00203 59 4XZ 0.00247 -0.00264 0.00987 0.00021 0.00124 60 4YZ -0.00319 0.00032 -0.00225 -0.00110 0.01316 61 5 C 1S -0.05133 0.01267 0.04132 0.01900 -0.06820 62 2S 0.05031 -0.00298 -0.05594 0.00737 0.06493 63 2PX 0.01743 -0.05015 0.13422 -0.07255 0.04979 64 2PY 0.05251 -0.02112 -0.04326 -0.03155 -0.08182 65 2PZ -0.02565 0.05785 0.17168 0.07301 -0.08090 66 3S 0.89017 -0.25690 -0.61808 -0.59326 1.24488 67 3PX 0.14468 -0.06623 0.38407 -0.13084 0.08217 68 3PY -0.03710 -0.05244 -0.22364 0.12512 -0.30850 69 3PZ -0.04037 0.11968 0.40478 0.21104 -0.31109 70 4XX -0.00931 -0.00081 0.00370 -0.00014 0.00298 71 4YY -0.00285 0.00279 -0.00437 -0.00022 -0.01653 72 4ZZ 0.00032 0.00434 0.00746 0.00506 0.00171 73 4XY -0.00084 0.00396 -0.00888 -0.00003 0.00391 74 4XZ -0.00341 0.00081 -0.00824 -0.00313 -0.00416 75 4YZ -0.00039 -0.00367 -0.00526 0.00150 -0.00212 76 6 C 1S 0.05133 0.01267 0.04132 -0.01900 0.06820 77 2S -0.05031 -0.00298 -0.05594 -0.00737 -0.06493 78 2PX -0.01743 -0.05015 0.13422 0.07254 -0.04979 79 2PY 0.05250 0.02110 0.04322 -0.03153 -0.08184 80 2PZ 0.02567 0.05786 0.17169 -0.07302 0.08088 81 3S -0.89017 -0.25690 -0.61805 0.59330 -1.24487 82 3PX -0.14468 -0.06624 0.38408 0.13081 -0.08216 83 3PY -0.03711 0.05241 0.22355 0.12516 -0.30857 84 3PZ 0.04036 0.11970 0.40482 -0.21104 0.31102 85 4XX 0.00931 -0.00081 0.00370 0.00014 -0.00298 86 4YY 0.00285 0.00279 -0.00437 0.00022 0.01654 87 4ZZ -0.00032 0.00434 0.00746 -0.00506 -0.00171 88 4XY -0.00085 -0.00396 0.00888 -0.00003 0.00390 89 4XZ 0.00341 0.00081 -0.00824 0.00313 0.00416 90 4YZ -0.00039 0.00367 0.00526 0.00150 -0.00212 91 7 H 1S 0.02861 0.00612 0.00544 -0.00421 -0.05709 92 2S 0.52010 0.16696 -0.25374 -0.95436 -0.38096 93 8 H 1S 0.00095 0.02634 0.01175 -0.00955 -0.03218 94 2S 0.11823 -0.10983 0.21303 -0.52544 -0.92824 95 9 H 1S -0.00095 0.02634 0.01175 0.00955 0.03218 96 2S -0.11824 -0.10983 0.21306 0.52542 0.92823 97 10 H 1S -0.02861 0.00612 0.00544 0.00421 0.05709 98 2S -0.52010 0.16695 -0.25368 0.95437 0.38096 99 11 H 1S 0.01118 0.02078 0.04559 0.01657 0.00683 100 2S -0.37686 0.30897 0.91607 0.43568 -0.61570 101 12 H 1S 0.03326 0.00334 -0.04839 0.01300 0.00672 102 2S 0.46500 0.11297 -0.48364 -0.16570 0.26323 103 13 H 1S -0.01118 0.02078 0.04559 -0.01658 -0.00683 104 2S 0.37686 0.30898 0.91605 -0.43573 0.61569 105 14 H 1S -0.03326 0.00334 -0.04840 -0.01299 -0.00672 106 2S -0.46500 0.11296 -0.48363 0.16573 -0.26324 107 15 C 1S -0.02624 -0.01396 -0.01676 0.00785 -0.04218 108 2S 0.06258 0.03824 0.03015 0.02410 0.04743 109 2PX -0.14392 -0.06823 0.11325 -0.09909 0.03620 110 2PY 0.18168 0.00800 0.02482 0.04043 -0.09259 111 2PZ 0.00503 0.00424 -0.12229 0.12894 -0.11119 112 3S 0.22706 0.09845 0.29945 -0.45498 0.78140 113 3PX -0.23771 -0.05681 0.32374 -0.22928 0.10725 114 3PY 0.32987 0.02536 0.06816 0.29530 -0.23611 115 3PZ -0.21745 -0.00024 -0.27849 0.33820 -0.43340 116 4XX -0.01198 -0.00525 0.00452 0.00059 0.00039 117 4YY 0.01257 0.00436 -0.00139 0.00481 -0.01377 118 4ZZ -0.00383 -0.00412 -0.00952 -0.00007 0.00587 119 4XY -0.00496 0.00167 -0.00290 -0.00597 -0.00096 120 4XZ 0.00616 0.00559 -0.00588 0.00475 0.00355 121 4YZ 0.00086 0.00108 0.00682 0.00227 -0.00308 122 16 O 1S 0.06413 0.00764 -0.02938 0.04879 -0.01167 123 2S -0.09329 0.00497 0.04261 -0.07170 0.01518 124 2PX 0.00180 -0.01940 0.08665 0.01866 -0.01575 125 2PY 0.07551 0.00891 -0.04580 0.03989 0.00322 126 2PZ -0.05363 -0.00428 -0.00797 -0.06813 0.03592 127 3S -0.73660 -0.10136 0.37244 -0.59745 0.15311 128 3PX 0.03036 0.03006 0.14851 0.02415 -0.00210 129 3PY 0.16451 -0.00609 -0.13722 0.13163 -0.00053 130 3PZ -0.08029 -0.03159 0.00363 -0.12659 0.07664 131 4XX 0.03387 0.01433 -0.00634 0.01933 -0.00531 132 4YY 0.01164 0.00847 -0.00464 0.01008 -0.00400 133 4ZZ 0.02240 0.00639 -0.01298 0.01594 -0.00434 134 4XY 0.00536 0.00335 -0.00063 0.00112 -0.00308 135 4XZ -0.00980 -0.01245 -0.00480 -0.00448 0.00145 136 4YZ 0.00028 -0.00053 0.00108 0.00246 0.00184 137 17 C 1S 0.00000 -0.11155 0.01901 0.00000 0.00000 138 2S 0.00000 0.17508 -0.00922 0.00000 0.00000 139 2PX 0.00000 -0.24839 -0.03643 0.00000 0.00000 140 2PY 0.32612 -0.00002 0.00001 0.23991 -0.07986 141 2PZ 0.00004 0.14599 -0.04031 0.00003 -0.00001 142 3S 0.00000 1.77810 -0.33814 0.00002 0.00000 143 3PX 0.00000 -0.67813 -0.12253 0.00000 0.00000 144 3PY 0.76065 -0.00005 0.00002 0.62605 -0.14697 145 3PZ 0.00009 0.42609 -0.05161 0.00007 -0.00001 146 4XX 0.00000 -0.01296 0.00076 0.00000 0.00000 147 4YY 0.00000 -0.00124 -0.00298 0.00000 0.00000 148 4ZZ 0.00000 -0.01126 0.00210 0.00000 0.00000 149 4XY -0.02240 0.00000 0.00000 -0.01428 0.00449 150 4XZ 0.00000 -0.00618 -0.00290 0.00000 0.00000 151 4YZ 0.01223 0.00000 0.00000 0.00753 -0.00281 152 18 C 1S 0.02624 -0.01396 -0.01676 -0.00785 0.04218 153 2S -0.06258 0.03824 0.03014 -0.02411 -0.04743 154 2PX 0.14392 -0.06823 0.11326 0.09908 -0.03620 155 2PY 0.18168 -0.00800 -0.02479 0.04046 -0.09261 156 2PZ -0.00499 0.00424 -0.12231 -0.12892 0.11117 157 3S -0.22706 0.09845 0.29948 0.45496 -0.78140 158 3PX 0.23771 -0.05681 0.32375 0.22926 -0.10725 159 3PY 0.32983 -0.02536 -0.06808 0.29538 -0.23621 160 3PZ 0.21753 -0.00024 -0.27853 -0.33812 0.43335 161 4XX 0.01198 -0.00525 0.00452 -0.00059 -0.00039 162 4YY -0.01257 0.00436 -0.00139 -0.00482 0.01377 163 4ZZ 0.00383 -0.00412 -0.00952 0.00008 -0.00587 164 4XY -0.00496 -0.00167 0.00290 -0.00597 -0.00096 165 4XZ -0.00617 0.00558 -0.00588 -0.00475 -0.00355 166 4YZ 0.00086 -0.00108 -0.00682 0.00227 -0.00308 167 19 H 1S -0.03709 -0.01279 -0.03776 -0.01631 0.01426 168 2S -0.50221 -0.08718 -0.57800 0.37685 -0.56057 169 20 H 1S 0.00000 -0.05258 0.01378 0.00000 0.00000 170 2S 0.00000 -1.20895 0.27787 -0.00001 0.00000 171 21 H 1S 0.00000 -0.06749 0.01463 0.00000 0.00000 172 2S 0.00000 -1.49654 -0.00265 0.00000 0.00000 173 22 H 1S 0.03709 -0.01279 -0.03776 0.01631 -0.01426 174 2S 0.50221 -0.08718 -0.57802 -0.37681 0.56057 175 23 O 1S -0.06413 0.00764 -0.02938 -0.04879 0.01167 176 2S 0.09329 0.00497 0.04261 0.07170 -0.01518 177 2PX -0.00180 -0.01940 0.08665 -0.01866 0.01575 178 2PY 0.07550 -0.00891 0.04581 0.03987 0.00323 179 2PZ 0.05365 -0.00428 -0.00796 0.06814 -0.03592 180 3S 0.73660 -0.10137 0.37248 0.59743 -0.15310 181 3PX -0.03036 0.03006 0.14851 -0.02416 0.00210 182 3PY 0.16450 0.00610 0.13723 0.13159 -0.00051 183 3PZ 0.08033 -0.03158 0.00367 0.12662 -0.07665 184 4XX -0.03387 0.01433 -0.00634 -0.01933 0.00531 185 4YY -0.01164 0.00847 -0.00464 -0.01008 0.00400 186 4ZZ -0.02240 0.00639 -0.01298 -0.01594 0.00434 187 4XY 0.00535 -0.00335 0.00063 0.00112 -0.00308 188 4XZ 0.00980 -0.01245 -0.00480 0.00448 -0.00145 189 4YZ 0.00028 0.00053 -0.00108 0.00246 0.00184 51 52 53 54 55 V V V V V Eigenvalues -- 0.16358 0.16520 0.18413 0.18544 0.19513 1 1 C 1S -0.10308 0.02653 -0.01481 -0.03222 -0.04203 2 2S 0.11423 -0.02811 0.01071 0.06861 0.08460 3 2PX -0.01099 -0.15089 -0.03495 -0.05180 0.04118 4 2PY -0.04526 -0.02385 0.01254 -0.06258 -0.10681 5 2PZ -0.02602 0.01265 -0.06756 0.05357 0.05778 6 3S 1.75355 -0.41276 0.26789 0.36780 0.45868 7 3PX -0.02907 -0.45807 -0.06206 -0.22964 0.22747 8 3PY -0.24107 -0.14261 0.14090 -0.45110 -0.65521 9 3PZ -0.04876 0.09458 -0.25294 -0.09528 0.20105 10 4XX -0.00760 0.01178 -0.00063 0.00599 0.00100 11 4YY -0.00041 -0.00564 -0.00019 0.00323 -0.00039 12 4ZZ -0.01001 -0.00080 -0.00283 -0.01277 -0.00648 13 4XY 0.00042 0.01400 0.00560 0.00806 -0.00921 14 4XZ -0.00409 -0.00112 -0.00306 0.00288 -0.00021 15 4YZ 0.00202 0.00208 0.00462 0.00003 -0.00481 16 2 C 1S 0.03470 0.00248 -0.00145 0.03892 0.05990 17 2S -0.03226 -0.05430 0.00233 -0.07109 -0.11884 18 2PX -0.00839 0.02463 -0.03971 0.05659 -0.05580 19 2PY 0.07219 0.01298 -0.01550 0.04965 0.04349 20 2PZ -0.00527 -0.02760 -0.00480 0.00178 -0.07272 21 3S -0.70145 0.01719 0.07482 -0.16958 -0.54989 22 3PX 0.01537 0.05415 0.02107 0.12555 -0.05921 23 3PY 0.35356 0.04087 -0.05041 0.33643 0.41647 24 3PZ 0.06207 -0.09424 -0.04056 -0.27134 -0.55865 25 4XX -0.00424 0.00546 -0.00046 -0.00051 -0.00091 26 4YY -0.00208 -0.00576 -0.00093 0.00716 0.01195 27 4ZZ 0.01215 -0.01188 0.00319 0.00846 -0.00024 28 4XY -0.00047 0.00829 -0.00056 -0.00187 0.00135 29 4XZ 0.00089 -0.00037 0.00285 -0.00054 -0.00030 30 4YZ 0.00633 0.00268 -0.00561 0.00302 0.00678 31 3 C 1S 0.03470 0.00248 -0.00145 -0.03892 -0.05990 32 2S -0.03226 -0.05430 0.00233 0.07109 0.11884 33 2PX -0.00839 0.02463 -0.03971 -0.05659 0.05580 34 2PY -0.07219 -0.01298 0.01550 0.04965 0.04347 35 2PZ -0.00529 -0.02760 -0.00479 -0.00177 0.07273 36 3S -0.70146 0.01718 0.07482 0.16958 0.54989 37 3PX 0.01538 0.05415 0.02107 -0.12555 0.05921 38 3PY -0.35357 -0.04085 0.05041 0.33637 0.41634 39 3PZ 0.06198 -0.09425 -0.04055 0.27142 0.55875 40 4XX -0.00424 0.00546 -0.00046 0.00051 0.00091 41 4YY -0.00208 -0.00576 -0.00093 -0.00716 -0.01195 42 4ZZ 0.01215 -0.01188 0.00319 -0.00846 0.00024 43 4XY 0.00047 -0.00829 0.00055 -0.00187 0.00135 44 4XZ 0.00089 -0.00037 0.00285 0.00054 0.00030 45 4YZ -0.00633 -0.00268 0.00561 0.00302 0.00677 46 4 C 1S -0.10308 0.02653 -0.01481 0.03222 0.04203 47 2S 0.11423 -0.02811 0.01071 -0.06861 -0.08460 48 2PX -0.01099 -0.15089 -0.03495 0.05180 -0.04118 49 2PY 0.04526 0.02384 -0.01253 -0.06257 -0.10679 50 2PZ -0.02601 0.01265 -0.06756 -0.05358 -0.05781 51 3S 1.75355 -0.41276 0.26789 -0.36780 -0.45868 52 3PX -0.02907 -0.45807 -0.06206 0.22964 -0.22747 53 3PY 0.24108 0.14259 -0.14084 -0.45113 -0.65516 54 3PZ -0.04870 0.09461 -0.25298 0.09518 -0.20120 55 4XX -0.00760 0.01178 -0.00063 -0.00599 -0.00100 56 4YY -0.00040 -0.00564 -0.00019 -0.00323 0.00039 57 4ZZ -0.01001 -0.00080 -0.00283 0.01277 0.00648 58 4XY -0.00042 -0.01400 -0.00560 0.00806 -0.00921 59 4XZ -0.00409 -0.00113 -0.00307 -0.00288 0.00020 60 4YZ -0.00202 -0.00208 -0.00462 0.00002 -0.00481 61 5 C 1S 0.04114 -0.00658 0.02327 0.04872 -0.08349 62 2S -0.02992 0.00676 -0.00985 -0.03504 0.08936 63 2PX -0.03679 -0.17339 -0.06256 -0.09318 0.04717 64 2PY -0.03882 0.00476 -0.03680 0.02842 -0.07505 65 2PZ -0.06502 0.05166 0.03297 -0.11875 -0.01689 66 3S -0.77947 0.06105 -0.49142 -0.99588 1.26203 67 3PX 0.03535 -0.46529 0.02012 -0.24788 0.17700 68 3PY -0.30342 0.02158 -0.12416 0.41182 -0.23313 69 3PZ -0.25376 0.27900 0.08216 -0.47722 0.01845 70 4XX 0.01297 -0.01049 0.00078 0.00146 -0.00149 71 4YY -0.00283 0.00063 0.00235 0.00667 -0.01872 72 4ZZ -0.00029 0.01030 0.00467 0.00001 -0.00268 73 4XY -0.00630 0.00976 -0.00052 -0.00247 0.00245 74 4XZ -0.00573 0.00480 -0.00352 0.00108 0.00498 75 4YZ 0.00626 -0.00988 -0.00692 -0.00368 -0.00247 76 6 C 1S 0.04114 -0.00658 0.02327 -0.04872 0.08349 77 2S -0.02992 0.00676 -0.00985 0.03504 -0.08936 78 2PX -0.03679 -0.17339 -0.06257 0.09318 -0.04717 79 2PY 0.03883 -0.00478 0.03680 0.02839 -0.07506 80 2PZ -0.06501 0.05166 0.03298 0.11875 0.01687 81 3S -0.77948 0.06104 -0.49143 0.99588 -1.26203 82 3PX 0.03535 -0.46529 0.02012 0.24788 -0.17700 83 3PY 0.30348 -0.02165 0.12414 0.41172 -0.23312 84 3PZ -0.25368 0.27900 0.08219 0.47732 -0.01851 85 4XX 0.01297 -0.01049 0.00078 -0.00146 0.00149 86 4YY -0.00283 0.00063 0.00234 -0.00667 0.01872 87 4ZZ -0.00030 0.01030 0.00467 -0.00001 0.00268 88 4XY 0.00630 -0.00976 0.00053 -0.00247 0.00245 89 4XZ -0.00573 0.00480 -0.00352 -0.00108 -0.00498 90 4YZ -0.00626 0.00988 0.00692 -0.00368 -0.00247 91 7 H 1S -0.01357 -0.02532 0.00028 -0.01132 -0.05181 92 2S -0.89753 -0.03376 0.02527 -0.61460 -0.94972 93 8 H 1S 0.01863 -0.03371 0.03316 0.04202 0.02691 94 2S 0.47165 0.12917 0.01098 0.58372 1.01461 95 9 H 1S 0.01863 -0.03371 0.03316 -0.04202 -0.02691 96 2S 0.47166 0.12918 0.01098 -0.58372 -1.01461 97 10 H 1S -0.01357 -0.02532 0.00028 0.01132 0.05181 98 2S -0.89753 -0.03376 0.02527 0.61460 0.94972 99 11 H 1S -0.02062 0.06542 0.02965 -0.01334 -0.02091 100 2S 0.04096 0.36251 0.34623 -0.27988 -0.45728 101 12 H 1S 0.02039 0.00990 -0.01111 -0.00524 -0.00344 102 2S 0.57284 0.33951 0.21316 -0.75123 0.52929 103 13 H 1S -0.02062 0.06542 0.02965 0.01334 0.02091 104 2S 0.04097 0.36251 0.34623 0.27988 0.45728 105 14 H 1S 0.02039 0.00990 -0.01111 0.00524 0.00344 106 2S 0.57284 0.33951 0.21315 0.75123 -0.52929 107 15 C 1S 0.03130 -0.03956 -0.01454 -0.06617 0.03533 108 2S -0.02623 0.06795 0.02612 0.07943 -0.02314 109 2PX -0.13087 -0.14092 -0.10846 0.02257 0.00742 110 2PY -0.02678 0.05550 0.02102 -0.02853 0.00900 111 2PZ 0.01425 -0.08193 -0.09114 -0.14154 0.01565 112 3S -0.62276 0.55469 0.24533 1.06085 -0.86482 113 3PX -0.33612 -0.26911 -0.33358 0.14544 -0.14672 114 3PY -0.27861 0.17883 0.13929 -0.01859 0.36888 115 3PZ -0.01949 -0.28411 -0.21853 -0.46697 0.02469 116 4XX 0.00398 -0.01218 -0.00264 -0.00039 0.00253 117 4YY -0.00598 0.00765 0.00502 -0.01285 0.00242 118 4ZZ 0.00517 0.00253 0.00073 -0.00474 -0.00172 119 4XY 0.01263 0.01504 0.01008 -0.00009 -0.00079 120 4XZ 0.00974 0.00915 0.00846 -0.00177 -0.00410 121 4YZ 0.00738 0.01076 -0.00164 -0.00457 -0.00069 122 16 O 1S -0.01293 0.03035 0.02423 0.01129 -0.00689 123 2S 0.01383 -0.06607 -0.03204 -0.01146 -0.00094 124 2PX -0.02712 -0.10445 -0.09410 0.03070 0.00065 125 2PY -0.03396 0.02097 0.05006 0.04874 -0.04501 126 2PZ 0.08125 0.10094 -0.00877 -0.01835 0.00602 127 3S 0.19395 -0.30379 -0.34123 -0.16380 0.12321 128 3PX -0.03055 -0.14604 -0.22135 0.06658 -0.01716 129 3PY -0.08752 0.05170 0.09930 0.07674 -0.08118 130 3PZ 0.10769 0.20937 -0.03987 0.00418 0.03027 131 4XX -0.00340 0.00612 0.00139 0.00835 -0.01049 132 4YY -0.00868 -0.00017 0.00687 0.00124 0.00045 133 4ZZ -0.00250 0.00440 0.01481 0.00666 -0.00724 134 4XY -0.00476 0.00726 -0.00365 -0.00399 0.00256 135 4XZ -0.00403 0.00067 -0.00230 -0.00499 0.00262 136 4YZ 0.00335 0.00780 -0.00522 0.00300 -0.00254 137 17 C 1S 0.03311 0.02153 -0.01078 0.00000 0.00000 138 2S -0.05589 -0.03895 0.00945 0.00000 0.00000 139 2PX -0.11114 -0.06574 0.31654 0.00000 0.00000 140 2PY -0.00001 0.00002 -0.00003 0.07131 -0.01562 141 2PZ 0.05502 -0.21351 0.28817 0.00001 0.00000 142 3S -0.35329 -0.42376 0.07517 0.00000 0.00000 143 3PX -0.38230 -0.16745 0.87082 0.00000 0.00000 144 3PY -0.00001 0.00006 -0.00008 0.28248 -0.18864 145 3PZ 0.10311 -0.56072 0.72571 0.00003 -0.00002 146 4XX -0.00396 -0.01317 0.00208 0.00000 0.00000 147 4YY 0.01139 0.01031 0.00221 0.00000 0.00000 148 4ZZ -0.00426 0.00438 -0.00757 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 -0.00704 0.00384 150 4XZ -0.00766 0.00355 0.00486 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00703 -0.00257 152 18 C 1S 0.03130 -0.03956 -0.01454 0.06617 -0.03533 153 2S -0.02623 0.06795 0.02612 -0.07943 0.02314 154 2PX -0.13087 -0.14092 -0.10846 -0.02257 -0.00742 155 2PY 0.02678 -0.05548 -0.02100 -0.02856 0.00900 156 2PZ 0.01426 -0.08195 -0.09115 0.14153 -0.01565 157 3S -0.62276 0.55469 0.24533 -1.06085 0.86482 158 3PX -0.33612 -0.26911 -0.33358 -0.14544 0.14672 159 3PY 0.27862 -0.17876 -0.13925 -0.01869 0.36889 160 3PZ -0.01942 -0.28414 -0.21856 0.46697 -0.02460 161 4XX 0.00398 -0.01218 -0.00264 0.00039 -0.00253 162 4YY -0.00598 0.00766 0.00502 0.01286 -0.00242 163 4ZZ 0.00517 0.00253 0.00073 0.00473 0.00172 164 4XY -0.01263 -0.01505 -0.01008 -0.00009 -0.00080 165 4XZ 0.00974 0.00914 0.00846 0.00177 0.00410 166 4YZ -0.00738 -0.01075 0.00164 -0.00457 -0.00070 167 19 H 1S 0.01288 -0.03840 -0.02305 -0.03983 -0.00162 168 2S 0.35716 -0.67637 -0.47042 -0.98360 0.23139 169 20 H 1S -0.01189 0.02187 -0.05335 0.00000 0.00000 170 2S 0.11649 0.95513 -1.23099 0.00000 0.00000 171 21 H 1S -0.02287 -0.04437 0.03614 0.00000 0.00000 172 2S -0.20086 -0.31751 1.35033 0.00000 0.00000 173 22 H 1S 0.01288 -0.03840 -0.02305 0.03983 0.00162 174 2S 0.35716 -0.67636 -0.47042 0.98360 -0.23139 175 23 O 1S -0.01293 0.03035 0.02423 -0.01129 0.00689 176 2S 0.01383 -0.06607 -0.03204 0.01146 0.00094 177 2PX -0.02712 -0.10445 -0.09410 -0.03070 -0.00065 178 2PY 0.03394 -0.02100 -0.05006 0.04874 -0.04501 179 2PZ 0.08126 0.10093 -0.00878 0.01836 -0.00603 180 3S 0.19394 -0.30379 -0.34123 0.16380 -0.12321 181 3PX -0.03055 -0.14604 -0.22135 -0.06658 0.01716 182 3PY 0.08749 -0.05175 -0.09929 0.07674 -0.08118 183 3PZ 0.10771 0.20936 -0.03990 -0.00416 -0.03029 184 4XX -0.00340 0.00612 0.00139 -0.00835 0.01049 185 4YY -0.00868 -0.00017 0.00686 -0.00124 -0.00045 186 4ZZ -0.00250 0.00440 0.01481 -0.00666 0.00724 187 4XY 0.00476 -0.00726 0.00365 -0.00399 0.00256 188 4XZ -0.00402 0.00067 -0.00230 0.00499 -0.00262 189 4YZ -0.00335 -0.00780 0.00522 0.00300 -0.00255 56 57 58 59 60 V V V V V Eigenvalues -- 0.20679 0.21161 0.22474 0.22840 0.23840 1 1 C 1S 0.00880 0.01994 -0.05629 -0.02249 -0.02709 2 2S 0.00003 -0.01639 0.04635 0.04285 0.01062 3 2PX -0.26641 0.06516 -0.05637 -0.05295 -0.01282 4 2PY -0.06339 -0.17721 0.16664 -0.03953 -0.01111 5 2PZ 0.01983 0.15882 0.20947 -0.04927 -0.18156 6 3S -0.19700 -0.32874 1.06694 0.30067 0.52173 7 3PX -0.99063 0.22421 -0.29485 -0.18167 -0.36657 8 3PY -0.39005 -0.76090 0.78025 -0.31639 -0.00388 9 3PZ 0.11209 0.71514 0.85617 0.00918 -0.66073 10 4XX -0.00406 0.00742 0.00022 -0.01374 -0.01120 11 4YY 0.00385 -0.00307 0.00509 0.00569 0.00083 12 4ZZ 0.00286 -0.00240 -0.01530 0.00554 0.00294 13 4XY 0.00744 -0.00544 0.00489 0.01339 0.00494 14 4XZ -0.00660 0.00379 0.00041 -0.00720 -0.00500 15 4YZ -0.00133 -0.00411 -0.01589 -0.00514 0.00839 16 2 C 1S 0.00551 0.03080 0.04808 0.00780 -0.01968 17 2S 0.01812 -0.06651 -0.03921 -0.01923 0.00971 18 2PX 0.01409 -0.01099 0.01100 0.01475 0.05460 19 2PY 0.04631 0.11509 0.05041 -0.00750 -0.06088 20 2PZ -0.05187 -0.06889 0.22439 -0.01380 -0.06037 21 3S -0.22483 -0.72188 -0.98322 -0.07805 0.44186 22 3PX 0.14322 -0.01309 -0.04050 0.11158 0.05606 23 3PY 0.14041 0.44356 0.30359 -0.00083 -0.17651 24 3PZ -0.16209 -0.22203 0.88799 -0.06055 -0.17382 25 4XX -0.00261 0.00714 -0.00430 0.00004 0.00177 26 4YY 0.00651 0.00161 -0.00683 0.00208 -0.00302 27 4ZZ 0.00198 -0.01219 0.01976 -0.00244 -0.00352 28 4XY 0.01335 -0.00714 0.00222 0.00148 0.00717 29 4XZ 0.00538 0.00146 -0.00129 0.00204 0.00064 30 4YZ 0.00020 0.00874 0.02568 0.00093 -0.01354 31 3 C 1S 0.00551 0.03080 0.04808 -0.00780 -0.01968 32 2S 0.01812 -0.06651 -0.03921 0.01923 0.00971 33 2PX 0.01409 -0.01099 0.01100 -0.01475 0.05460 34 2PY -0.04630 -0.11507 -0.05046 -0.00750 0.06089 35 2PZ -0.05188 -0.06891 0.22438 0.01380 -0.06036 36 3S -0.22483 -0.72188 -0.98322 0.07806 0.44187 37 3PX 0.14322 -0.01309 -0.04050 -0.11158 0.05606 38 3PY -0.14037 -0.44351 -0.30379 -0.00084 0.17655 39 3PZ -0.16212 -0.22213 0.88792 0.06055 -0.17378 40 4XX -0.00261 0.00714 -0.00430 -0.00004 0.00177 41 4YY 0.00651 0.00161 -0.00682 -0.00208 -0.00303 42 4ZZ 0.00198 -0.01220 0.01975 0.00244 -0.00352 43 4XY -0.01335 0.00714 -0.00222 0.00148 -0.00717 44 4XZ 0.00538 0.00146 -0.00129 -0.00204 0.00064 45 4YZ -0.00020 -0.00874 -0.02568 0.00093 0.01354 46 4 C 1S 0.00880 0.01994 -0.05629 0.02249 -0.02709 47 2S 0.00003 -0.01639 0.04635 -0.04286 0.01062 48 2PX -0.26641 0.06516 -0.05637 0.05295 -0.01282 49 2PY 0.06339 0.17717 -0.16669 -0.03954 0.01116 50 2PZ 0.01984 0.15886 0.20944 0.04926 -0.18155 51 3S -0.19699 -0.32874 1.06694 -0.30068 0.52174 52 3PX -0.99063 0.22421 -0.29485 0.18167 -0.36657 53 3PY 0.39002 0.76074 -0.78044 -0.31638 0.00403 54 3PZ 0.11218 0.71531 0.85599 -0.00926 -0.66073 55 4XX -0.00406 0.00742 0.00022 0.01374 -0.01120 56 4YY 0.00385 -0.00308 0.00508 -0.00569 0.00083 57 4ZZ 0.00286 -0.00240 -0.01529 -0.00554 0.00294 58 4XY -0.00744 0.00544 -0.00489 0.01339 -0.00494 59 4XZ -0.00660 0.00380 0.00041 0.00720 -0.00500 60 4YZ 0.00133 0.00411 0.01589 -0.00514 -0.00839 61 5 C 1S -0.04842 -0.01308 -0.00109 0.02652 0.01073 62 2S 0.02385 0.01287 -0.00738 -0.01164 -0.02902 63 2PX 0.00430 -0.04630 -0.00998 0.16324 0.04421 64 2PY 0.09138 0.00597 0.04872 0.18404 0.01069 65 2PZ 0.09707 -0.00601 0.01872 0.17381 0.00696 66 3S 1.05391 0.24505 0.12887 -0.56091 -0.13042 67 3PX -0.36785 -0.37609 0.03567 0.72602 0.19503 68 3PY 0.29322 -0.02412 0.14601 0.90460 -0.07621 69 3PZ 0.40563 -0.02838 -0.10600 0.66701 0.10327 70 4XX -0.00113 -0.01234 0.00380 -0.00896 0.01266 71 4YY -0.00562 0.00176 -0.00798 0.01400 -0.00646 72 4ZZ -0.00414 0.01139 0.00143 -0.00286 -0.00969 73 4XY 0.01129 0.00009 0.01774 0.00556 -0.01084 74 4XZ 0.01928 0.00606 -0.01107 -0.00313 0.00020 75 4YZ -0.01095 0.00905 0.00133 0.00505 -0.00477 76 6 C 1S -0.04842 -0.01308 -0.00109 -0.02652 0.01073 77 2S 0.02385 0.01287 -0.00738 0.01164 -0.02902 78 2PX 0.00430 -0.04630 -0.00999 -0.16324 0.04421 79 2PY -0.09140 -0.00597 -0.04872 0.18408 -0.01069 80 2PZ 0.09705 -0.00602 0.01871 -0.17377 0.00696 81 3S 1.05391 0.24505 0.12887 0.56091 -0.13042 82 3PX -0.36785 -0.37609 0.03566 -0.72602 0.19503 83 3PY -0.29332 0.02413 -0.14598 0.90476 0.07617 84 3PZ 0.40557 -0.02837 -0.10604 -0.66680 0.10328 85 4XX -0.00113 -0.01234 0.00380 0.00896 0.01266 86 4YY -0.00562 0.00177 -0.00798 -0.01400 -0.00647 87 4ZZ -0.00414 0.01138 0.00143 0.00286 -0.00969 88 4XY -0.01130 -0.00009 -0.01774 0.00556 0.01084 89 4XZ 0.01928 0.00606 -0.01108 0.00313 0.00020 90 4YZ 0.01095 -0.00906 -0.00134 0.00504 0.00477 91 7 H 1S 0.01123 -0.02826 0.03617 0.00918 -0.00498 92 2S -0.31723 -0.76601 0.46470 -0.39378 -0.16692 93 8 H 1S 0.01159 -0.02762 -0.04129 -0.01070 0.02760 94 2S 0.33437 0.75698 -0.38583 0.08891 -0.05454 95 9 H 1S 0.01159 -0.02762 -0.04129 0.01070 0.02760 96 2S 0.33437 0.75698 -0.38583 -0.08891 -0.05454 97 10 H 1S 0.01123 -0.02826 0.03617 -0.00918 -0.00498 98 2S -0.31723 -0.76601 0.46470 0.39378 -0.16692 99 11 H 1S 0.01798 0.01603 0.02447 0.00727 -0.02011 100 2S 0.01327 -0.07342 -0.02680 0.55493 0.10086 101 12 H 1S 0.05848 0.00570 0.01673 0.06848 0.00227 102 2S -0.37139 0.17946 -0.04040 1.28493 -0.09537 103 13 H 1S 0.01798 0.01603 0.02447 -0.00727 -0.02011 104 2S 0.01327 -0.07342 -0.02681 -0.55493 0.10085 105 14 H 1S 0.05848 0.00570 0.01673 -0.06848 0.00227 106 2S -0.37139 0.17946 -0.04041 -1.28493 -0.09537 107 15 C 1S 0.05457 -0.03171 0.01886 -0.06268 0.05314 108 2S -0.07605 0.03311 -0.03372 0.10214 -0.07778 109 2PX 0.06157 0.09385 0.03441 0.06958 -0.00553 110 2PY -0.07562 0.03706 0.01670 0.00080 -0.13690 111 2PZ -0.07252 0.07568 -0.06479 0.00474 -0.08351 112 3S -0.91430 0.67774 -0.20944 0.80012 -0.88693 113 3PX 0.21337 0.49901 -0.04926 0.19578 -0.21391 114 3PY -0.42085 0.16369 0.02668 -0.05990 -0.26789 115 3PZ -0.32715 0.24209 -0.36744 -0.12288 -0.28895 116 4XX 0.00954 -0.01148 0.00143 -0.01478 0.00857 117 4YY -0.00920 0.00641 -0.00806 -0.00726 0.00730 118 4ZZ 0.00092 0.00448 0.00872 0.00491 -0.00574 119 4XY 0.00089 -0.00999 -0.01991 0.00240 -0.00300 120 4XZ -0.00358 -0.00820 0.00973 0.00199 0.00108 121 4YZ 0.02274 -0.00816 0.00994 -0.00225 0.01670 122 16 O 1S -0.04487 0.03069 0.01416 -0.00637 0.03669 123 2S 0.04502 -0.03763 -0.01173 -0.00174 -0.03839 124 2PX 0.08024 0.00564 0.07973 -0.07247 0.17567 125 2PY -0.09027 0.12461 0.05293 0.00459 0.21291 126 2PZ -0.05235 -0.10471 -0.00737 0.02631 -0.02675 127 3S 0.67402 -0.40548 -0.21417 0.12665 -0.59545 128 3PX 0.22803 0.04004 0.13948 -0.08080 0.33046 129 3PY -0.16889 0.24350 0.16767 -0.02707 0.49968 130 3PZ -0.10181 -0.18910 -0.02400 0.05494 -0.07797 131 4XX -0.01946 0.01737 0.00367 0.00148 0.00714 132 4YY -0.01783 0.01013 0.00439 -0.00577 0.01136 133 4ZZ -0.02034 0.00987 0.01032 -0.00829 0.02228 134 4XY -0.00442 0.00506 0.00787 -0.00198 0.00651 135 4XZ 0.00000 0.00456 0.00571 -0.00023 0.01365 136 4YZ 0.00504 -0.00749 -0.00042 0.00044 0.00377 137 17 C 1S 0.02050 -0.07675 -0.03852 0.00000 -0.10142 138 2S -0.04598 0.13122 0.07439 0.00000 0.13136 139 2PX -0.01241 0.12960 0.12509 0.00000 0.09561 140 2PY -0.00002 0.00001 0.00001 -0.07965 0.00002 141 2PZ 0.17323 -0.05362 -0.05637 -0.00001 -0.19836 142 3S -0.14594 0.98469 0.43930 0.00000 1.46924 143 3PX -0.06949 0.53551 0.35909 0.00000 0.53781 144 3PY -0.00004 0.00002 0.00003 -0.21169 0.00009 145 3PZ 0.39415 -0.20239 -0.25980 -0.00002 -0.83572 146 4XX 0.00000 0.00703 -0.00118 0.00000 0.00874 147 4YY -0.00178 -0.01434 -0.00560 0.00000 -0.02434 148 4ZZ 0.00124 0.00314 0.00824 0.00000 0.01292 149 4XY 0.00000 0.00000 0.00000 0.00054 0.00000 150 4XZ -0.01356 0.01767 0.00631 0.00000 0.02150 151 4YZ 0.00000 0.00000 0.00000 -0.00521 0.00000 152 18 C 1S 0.05457 -0.03171 0.01886 0.06268 0.05314 153 2S -0.07605 0.03311 -0.03372 -0.10214 -0.07778 154 2PX 0.06157 0.09385 0.03441 -0.06958 -0.00553 155 2PY 0.07563 -0.03707 -0.01668 0.00080 0.13692 156 2PZ -0.07250 0.07567 -0.06479 -0.00474 -0.08348 157 3S -0.91430 0.67774 -0.20945 -0.80012 -0.88693 158 3PX 0.21337 0.49901 -0.04926 -0.19577 -0.21391 159 3PY 0.42092 -0.16374 -0.02660 -0.05992 0.26795 160 3PZ -0.32706 0.24205 -0.36745 0.12287 -0.28888 161 4XX 0.00954 -0.01148 0.00143 0.01478 0.00857 162 4YY -0.00919 0.00641 -0.00805 0.00726 0.00731 163 4ZZ 0.00091 0.00448 0.00872 -0.00491 -0.00575 164 4XY -0.00089 0.00999 0.01991 0.00240 0.00300 165 4XZ -0.00358 -0.00819 0.00974 -0.00199 0.00108 166 4YZ -0.02274 0.00816 -0.00994 -0.00225 -0.01670 167 19 H 1S -0.03586 0.01358 0.00434 -0.00638 -0.07193 168 2S 0.14850 -0.03696 -0.17263 -0.45277 0.08935 169 20 H 1S -0.00199 0.00018 0.02538 0.00000 0.04498 170 2S -0.38814 -0.35430 -0.00917 0.00000 0.15314 171 21 H 1S 0.01375 0.02806 0.01606 0.00000 0.05222 172 2S 0.25444 0.00576 0.12558 0.00000 -0.42542 173 22 H 1S -0.03586 0.01358 0.00434 0.00638 -0.07193 174 2S 0.14850 -0.03696 -0.17263 0.45277 0.08936 175 23 O 1S -0.04487 0.03069 0.01416 0.00637 0.03669 176 2S 0.04502 -0.03763 -0.01173 0.00174 -0.03839 177 2PX 0.08024 0.00564 0.07973 0.07247 0.17567 178 2PY 0.09029 -0.12458 -0.05293 0.00459 -0.21290 179 2PZ -0.05233 -0.10474 -0.00738 -0.02631 -0.02680 180 3S 0.67402 -0.40548 -0.21417 -0.12664 -0.59545 181 3PX 0.22803 0.04004 0.13949 0.08080 0.33046 182 3PY 0.16891 -0.24345 -0.16766 -0.02705 -0.49966 183 3PZ -0.10177 -0.18915 -0.02404 -0.05495 -0.07808 184 4XX -0.01946 0.01737 0.00367 -0.00148 0.00714 185 4YY -0.01782 0.01012 0.00439 0.00577 0.01136 186 4ZZ -0.02034 0.00987 0.01032 0.00829 0.02228 187 4XY 0.00442 -0.00506 -0.00787 -0.00198 -0.00651 188 4XZ 0.00000 0.00456 0.00571 0.00023 0.01365 189 4YZ -0.00504 0.00749 0.00042 0.00044 -0.00378 61 62 63 64 65 V V V V V Eigenvalues -- 0.23983 0.25682 0.28436 0.31690 0.34493 1 1 C 1S 0.02444 -0.02201 -0.07373 -0.04098 -0.00973 2 2S -0.01418 0.01349 0.08174 0.00968 -0.00817 3 2PX -0.07074 -0.02587 0.07183 -0.04408 0.29770 4 2PY 0.00875 -0.00754 0.10299 0.05485 0.00722 5 2PZ 0.01882 0.00236 -0.10614 0.06321 0.07754 6 3S -0.61335 0.67081 1.44612 1.30155 0.42903 7 3PX 0.03171 0.12090 0.27100 -0.20940 1.44097 8 3PY 0.08333 -0.00163 0.40110 0.50057 0.32314 9 3PZ -0.04604 0.21550 -0.81424 0.26916 0.49536 10 4XX 0.00746 -0.00086 -0.02288 0.01671 0.00645 11 4YY -0.01168 0.01175 0.01488 0.00643 -0.00154 12 4ZZ 0.00752 -0.01214 0.00035 -0.02589 -0.00377 13 4XY -0.01199 -0.01938 -0.00285 0.00885 -0.01300 14 4XZ -0.00676 -0.00335 0.00041 -0.00618 0.01706 15 4YZ 0.00769 -0.01139 0.02025 0.00562 -0.00773 16 2 C 1S 0.00098 0.00768 -0.04656 -0.00589 0.02167 17 2S -0.00432 0.00340 0.06351 -0.00369 -0.00619 18 2PX 0.05712 0.03791 0.01715 0.00122 -0.16357 19 2PY -0.01775 0.02530 0.07655 0.11510 0.00322 20 2PZ -0.09863 0.13777 -0.09561 0.13258 0.07284 21 3S -0.08461 -0.14099 1.33113 0.47154 -0.67814 22 3PX 0.18437 0.04089 -0.04481 0.04338 -0.44023 23 3PY -0.02431 -0.02553 1.03358 0.88841 -0.17041 24 3PZ -0.48770 0.72536 -0.32665 0.80433 0.55756 25 4XX -0.00244 0.00250 -0.00932 -0.00338 0.00196 26 4YY 0.00385 -0.00378 -0.01028 -0.01297 0.00251 27 4ZZ -0.00189 0.00447 0.02027 0.01302 -0.00176 28 4XY -0.00184 -0.00226 -0.00171 0.00214 0.00143 29 4XZ 0.00828 0.00687 -0.00436 0.00259 -0.01271 30 4YZ 0.00556 -0.00690 0.00159 -0.00618 -0.00293 31 3 C 1S -0.00098 -0.00768 0.04656 0.00589 -0.02167 32 2S 0.00432 -0.00340 -0.06351 0.00369 0.00619 33 2PX -0.05712 -0.03791 -0.01715 -0.00122 0.16357 34 2PY -0.01777 0.02533 0.07653 0.11513 0.00324 35 2PZ 0.09862 -0.13777 0.09563 -0.13255 -0.07284 36 3S 0.08460 0.14098 -1.33113 -0.47154 0.67814 37 3PX -0.18437 -0.04089 0.04481 -0.04338 0.44023 38 3PY -0.02443 -0.02536 1.03350 0.88859 -0.17028 39 3PZ 0.48770 -0.72536 0.32688 -0.80413 -0.55760 40 4XX 0.00244 -0.00250 0.00932 0.00338 -0.00196 41 4YY -0.00385 0.00378 0.01028 0.01298 -0.00251 42 4ZZ 0.00189 -0.00448 -0.02027 -0.01302 0.00176 43 4XY -0.00184 -0.00226 -0.00171 0.00214 0.00143 44 4XZ -0.00828 -0.00687 0.00436 -0.00258 0.01271 45 4YZ 0.00556 -0.00689 0.00160 -0.00618 -0.00293 46 4 C 1S -0.02444 0.02201 0.07373 0.04098 0.00973 47 2S 0.01418 -0.01349 -0.08174 -0.00968 0.00817 48 2PX 0.07074 0.02587 -0.07183 0.04408 -0.29770 49 2PY 0.00875 -0.00754 0.10296 0.05487 0.00723 50 2PZ -0.01881 -0.00236 0.10616 -0.06320 -0.07754 51 3S 0.61335 -0.67081 -1.44612 -1.30155 -0.42903 52 3PX -0.03171 -0.12090 -0.27100 0.20940 -1.44097 53 3PY 0.08332 -0.00158 0.40092 0.50063 0.32325 54 3PZ 0.04606 -0.21550 0.81433 -0.26905 -0.49529 55 4XX -0.00746 0.00086 0.02288 -0.01671 -0.00645 56 4YY 0.01168 -0.01175 -0.01489 -0.00644 0.00154 57 4ZZ -0.00751 0.01214 -0.00034 0.02589 0.00376 58 4XY -0.01199 -0.01938 -0.00285 0.00885 -0.01299 59 4XZ 0.00676 0.00334 -0.00041 0.00618 -0.01706 60 4YZ 0.00770 -0.01140 0.02025 0.00561 -0.00773 61 5 C 1S -0.00886 0.00186 -0.05130 -0.01109 -0.01526 62 2S 0.00565 0.00116 0.03735 -0.04042 -0.00439 63 2PX 0.02837 -0.04981 -0.19946 0.14666 -0.10695 64 2PY -0.29396 -0.03549 0.02832 0.01226 0.12556 65 2PZ 0.16760 0.05776 0.09173 0.00022 0.14511 66 3S 0.19863 -0.03912 0.99364 0.58073 0.49723 67 3PX 0.17464 -0.13987 -1.01757 0.05330 -0.57728 68 3PY -1.13505 -0.10856 -0.12559 -0.11109 0.46437 69 3PZ 0.66341 0.23336 0.46486 0.17984 0.81113 70 4XX 0.01306 0.00155 -0.01464 0.00722 0.00465 71 4YY -0.02039 -0.00200 -0.00124 -0.00007 0.00678 72 4ZZ 0.00899 0.00353 0.00887 -0.01029 -0.01102 73 4XY 0.00001 -0.00309 -0.00510 0.00049 -0.00105 74 4XZ -0.00146 -0.00001 0.00863 0.01270 0.01625 75 4YZ 0.00557 -0.00003 0.00592 0.00127 -0.00320 76 6 C 1S 0.00886 -0.00186 0.05130 0.01109 0.01526 77 2S -0.00565 -0.00116 -0.03735 0.04042 0.00439 78 2PX -0.02837 0.04981 0.19946 -0.14666 0.10695 79 2PY -0.29392 -0.03548 0.02834 0.01226 0.12559 80 2PZ -0.16766 -0.05777 -0.09172 -0.00022 -0.14509 81 3S -0.19863 0.03912 -0.99364 -0.58073 -0.49723 82 3PX -0.17464 0.13986 1.01757 -0.05330 0.57728 83 3PY -1.13490 -0.10851 -0.12549 -0.11105 0.46456 84 3PZ -0.66367 -0.23339 -0.46489 -0.17986 -0.81102 85 4XX -0.01306 -0.00155 0.01464 -0.00722 -0.00465 86 4YY 0.02039 0.00200 0.00124 0.00007 -0.00678 87 4ZZ -0.00898 -0.00353 -0.00887 0.01029 0.01101 88 4XY 0.00001 -0.00309 -0.00510 0.00049 -0.00105 89 4XZ 0.00146 0.00001 -0.00863 -0.01270 -0.01625 90 4YZ 0.00557 -0.00003 0.00593 0.00127 -0.00321 91 7 H 1S -0.06795 0.05938 0.05756 0.04246 -0.00230 92 2S 0.11487 -0.08398 0.05371 0.12109 0.11325 93 8 H 1S -0.01126 0.01477 0.04842 0.05841 0.02041 94 2S 0.42242 -0.53064 0.44831 -0.22473 -0.29945 95 9 H 1S 0.01126 -0.01477 -0.04842 -0.05841 -0.02041 96 2S -0.42242 0.53064 -0.44831 0.22473 0.29944 97 10 H 1S 0.06795 -0.05938 -0.05756 -0.04246 0.00230 98 2S -0.11487 0.08398 -0.05371 -0.12109 -0.11325 99 11 H 1S 0.05968 0.01145 0.04314 -0.03991 -0.02372 100 2S 1.19434 0.31117 0.22976 -0.08228 0.41135 101 12 H 1S -0.02648 -0.00845 0.01002 -0.03457 -0.04855 102 2S 0.08835 -0.09587 -0.20636 0.39861 0.20045 103 13 H 1S -0.05968 -0.01145 -0.04314 0.03991 0.02372 104 2S -1.19434 -0.31117 -0.22976 0.08228 -0.41135 105 14 H 1S 0.02648 0.00845 -0.01002 0.03457 0.04855 106 2S -0.08835 0.09587 0.20636 -0.39861 -0.20045 107 15 C 1S -0.02055 0.05837 -0.05408 0.03181 0.02779 108 2S 0.03732 -0.07049 0.04935 -0.06523 -0.04872 109 2PX 0.00012 0.02898 0.04619 0.26754 -0.13035 110 2PY -0.05428 0.33795 0.04375 -0.05025 -0.18890 111 2PZ -0.09995 -0.15007 0.11851 0.00153 -0.23368 112 3S 0.33271 -0.97710 1.05084 -0.26750 -0.40390 113 3PX 0.16321 0.22578 0.38344 1.10027 -0.31088 114 3PY -0.25381 1.34318 -0.08602 -0.20812 -0.73475 115 3PZ -0.40636 -0.54648 0.39202 0.17086 -0.83847 116 4XX 0.00141 -0.00852 -0.01262 0.01882 0.00287 117 4YY -0.00630 0.02651 -0.00007 -0.00101 -0.00974 118 4ZZ -0.00329 -0.01425 0.00443 -0.01653 0.00703 119 4XY -0.00141 0.00196 0.00379 0.00480 0.00167 120 4XZ -0.00078 -0.00520 -0.00175 -0.01448 0.00616 121 4YZ -0.00160 -0.00434 0.00544 0.00056 0.00202 122 16 O 1S 0.00115 -0.02504 0.00391 -0.01932 -0.00454 123 2S -0.00752 0.01232 -0.02878 0.03432 -0.00740 124 2PX 0.04952 -0.02377 -0.12773 0.22804 0.05516 125 2PY 0.03375 -0.09693 -0.02721 0.01705 0.01064 126 2PZ -0.02760 0.02765 0.00047 -0.16486 -0.01130 127 3S 0.01692 0.50897 0.04157 0.27103 0.08903 128 3PX 0.15635 -0.02106 -0.18719 0.49677 0.21260 129 3PY 0.06452 -0.27319 -0.02830 0.06393 0.08452 130 3PZ -0.04524 0.11840 0.00182 -0.34746 0.00394 131 4XX 0.00361 -0.01562 0.00117 -0.00485 -0.01055 132 4YY -0.00497 -0.00150 -0.00706 -0.00521 -0.00900 133 4ZZ 0.00026 -0.01862 -0.01092 -0.00407 0.00150 134 4XY -0.00510 0.01747 0.00451 -0.00596 -0.00821 135 4XZ -0.00397 -0.00472 0.00562 -0.00013 0.00073 136 4YZ 0.00412 -0.01051 0.00382 0.00505 0.01112 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.04541 -0.00409 -0.08642 0.14424 -0.02398 141 2PZ 0.00001 0.00000 -0.00001 0.00002 0.00000 142 3S -0.00001 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.29193 -0.61155 -0.23655 0.76201 0.28883 145 3PZ 0.00004 -0.00007 -0.00003 0.00009 0.00003 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY -0.00408 0.00550 -0.00030 -0.00406 0.00372 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00523 -0.00671 -0.01463 0.00978 0.00297 152 18 C 1S 0.02055 -0.05837 0.05408 -0.03181 -0.02779 153 2S -0.03732 0.07049 -0.04935 0.06523 0.04872 154 2PX -0.00012 -0.02898 -0.04619 -0.26754 0.13035 155 2PY -0.05430 0.33792 0.04377 -0.05025 -0.18896 156 2PZ 0.09993 0.15015 -0.11850 -0.00155 0.23364 157 3S -0.33270 0.97710 -1.05084 0.26750 0.40390 158 3PX -0.16320 -0.22578 -0.38344 -1.10027 0.31088 159 3PY -0.25390 1.34306 -0.08593 -0.20808 -0.73494 160 3PZ 0.40630 0.54678 -0.39204 -0.17090 0.83831 161 4XX -0.00141 0.00852 0.01262 -0.01882 -0.00287 162 4YY 0.00631 -0.02651 0.00006 0.00101 0.00974 163 4ZZ 0.00329 0.01425 -0.00442 0.01653 -0.00702 164 4XY -0.00141 0.00196 0.00379 0.00480 0.00167 165 4XZ 0.00078 0.00520 0.00175 0.01448 -0.00616 166 4YZ -0.00160 -0.00435 0.00544 0.00056 0.00203 167 19 H 1S -0.02599 -0.05049 0.00768 -0.03136 -0.00212 168 2S -0.47674 -0.84991 0.03030 0.30230 -0.37444 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.02599 0.05049 -0.00768 0.03136 0.00212 174 2S 0.47674 0.84991 -0.03030 -0.30230 0.37444 175 23 O 1S -0.00115 0.02504 -0.00391 0.01932 0.00454 176 2S 0.00752 -0.01232 0.02878 -0.03432 0.00740 177 2PX -0.04952 0.02377 0.12773 -0.22804 -0.05516 178 2PY 0.03375 -0.09693 -0.02721 0.01701 0.01064 179 2PZ 0.02761 -0.02767 -0.00048 0.16486 0.01131 180 3S -0.01692 -0.50897 -0.04157 -0.27103 -0.08903 181 3PX -0.15636 0.02106 0.18719 -0.49677 -0.21260 182 3PY 0.06451 -0.27316 -0.02830 0.06385 0.08452 183 3PZ 0.04526 -0.11846 -0.00182 0.34747 -0.00392 184 4XX -0.00361 0.01562 -0.00117 0.00485 0.01055 185 4YY 0.00497 0.00151 0.00706 0.00521 0.00900 186 4ZZ -0.00026 0.01862 0.01092 0.00408 -0.00150 187 4XY -0.00510 0.01747 0.00451 -0.00596 -0.00821 188 4XZ 0.00397 0.00473 -0.00562 0.00013 -0.00073 189 4YZ 0.00412 -0.01052 0.00382 0.00505 0.01112 66 67 68 69 70 V V V V V Eigenvalues -- 0.41231 0.41458 0.48269 0.50701 0.52716 1 1 C 1S 0.01170 0.08795 -0.00493 0.00737 0.00111 2 2S 0.00566 -0.04535 -0.02057 -0.03364 -0.00876 3 2PX -0.08853 0.05677 0.06782 0.13321 0.02623 4 2PY 0.01617 -0.12403 -0.00139 0.04196 0.00520 5 2PZ 0.28761 0.00004 -0.17290 -0.15967 -0.19305 6 3S -0.30177 -2.40830 0.16556 -0.08195 -0.05519 7 3PX -0.26205 0.34717 -0.06674 -0.22865 -0.17068 8 3PY -0.37225 -1.60485 0.18497 -0.22612 -0.08167 9 3PZ 1.31782 -0.55582 0.32691 0.30270 -0.00286 10 4XX 0.00310 -0.00157 0.03552 -0.00041 0.02270 11 4YY 0.00813 0.00232 -0.02116 0.00369 -0.00236 12 4ZZ -0.01487 -0.00324 -0.01503 -0.00542 -0.02031 13 4XY -0.00100 -0.01129 0.00489 0.01055 -0.00914 14 4XZ 0.00403 0.00494 0.00794 -0.00267 0.01750 15 4YZ 0.00045 0.02324 -0.03996 -0.00624 -0.02270 16 2 C 1S -0.02343 -0.09248 0.00660 -0.00801 -0.00274 17 2S -0.02501 0.01722 0.23102 -0.25144 -0.25801 18 2PX -0.02595 -0.03489 0.04961 0.24543 -0.29749 19 2PY 0.19273 0.08940 0.37806 -0.06464 0.07893 20 2PZ 0.12275 -0.18313 0.16636 0.01938 0.08527 21 3S 1.78165 3.49928 -0.18421 0.19216 0.44602 22 3PX -0.01697 0.06398 -0.04628 -0.17311 0.25317 23 3PY 2.33288 1.78826 -0.61123 0.13258 -0.20200 24 3PZ 0.65736 -1.80556 -0.17765 -0.00200 -0.13740 25 4XX -0.00759 0.00800 -0.01225 0.01960 0.01590 26 4YY -0.01245 -0.01406 0.06691 -0.03723 -0.02379 27 4ZZ 0.02198 0.00156 -0.02442 -0.04205 -0.05152 28 4XY 0.00112 -0.00093 0.00475 0.01621 -0.01884 29 4XZ -0.00211 -0.00227 -0.00397 -0.00019 -0.00342 30 4YZ 0.00126 0.00870 -0.01208 -0.00251 -0.00375 31 3 C 1S 0.02343 0.09248 0.00660 -0.00801 -0.00274 32 2S 0.02501 -0.01722 0.23102 -0.25144 -0.25801 33 2PX 0.02595 0.03489 0.04961 0.24543 -0.29748 34 2PY 0.19276 0.08936 -0.37810 0.06464 -0.07895 35 2PZ -0.12271 0.18315 0.16628 0.01940 0.08526 36 3S -1.78165 -3.49928 -0.18421 0.19216 0.44602 37 3PX 0.01697 -0.06398 -0.04628 -0.17311 0.25317 38 3PY 2.33302 1.78785 0.61128 -0.13258 0.20203 39 3PZ -0.65683 1.80597 -0.17751 -0.00203 -0.13735 40 4XX 0.00759 -0.00800 -0.01225 0.01960 0.01590 41 4YY 0.01245 0.01406 0.06691 -0.03723 -0.02379 42 4ZZ -0.02198 -0.00156 -0.02441 -0.04205 -0.05152 43 4XY 0.00112 -0.00093 -0.00475 -0.01621 0.01884 44 4XZ 0.00211 0.00227 -0.00397 -0.00019 -0.00342 45 4YZ 0.00127 0.00870 0.01210 0.00251 0.00375 46 4 C 1S -0.01170 -0.08795 -0.00493 0.00737 0.00111 47 2S -0.00566 0.04535 -0.02057 -0.03364 -0.00876 48 2PX 0.08853 -0.05677 0.06782 0.13321 0.02623 49 2PY 0.01624 -0.12403 0.00143 -0.04192 -0.00515 50 2PZ -0.28760 -0.00007 -0.17290 -0.15968 -0.19305 51 3S 0.30177 2.40830 0.16556 -0.08195 -0.05519 52 3PX 0.26205 -0.34717 -0.06674 -0.22865 -0.17068 53 3PY -0.37195 -1.60497 -0.18505 0.22605 0.08167 54 3PZ -1.31790 0.55546 0.32686 0.30275 -0.00284 55 4XX -0.00310 0.00157 0.03552 -0.00041 0.02270 56 4YY -0.00813 -0.00233 -0.02118 0.00369 -0.00237 57 4ZZ 0.01487 0.00325 -0.01501 -0.00542 -0.02030 58 4XY -0.00099 -0.01128 -0.00489 -0.01055 0.00913 59 4XZ -0.00403 -0.00494 0.00794 -0.00268 0.01750 60 4YZ 0.00044 0.02324 0.03996 0.00625 0.02270 61 5 C 1S 0.01508 0.03223 0.00114 0.00018 -0.00348 62 2S 0.00360 0.00413 0.02646 -0.07678 -0.02846 63 2PX 0.06911 -0.04475 -0.05534 0.02489 -0.04546 64 2PY -0.07523 0.09950 0.10186 0.17488 0.10139 65 2PZ 0.00376 0.04817 0.17086 0.00162 -0.19852 66 3S -0.53926 -1.04931 -0.06709 0.19245 0.08759 67 3PX 0.75661 0.60016 0.07159 -0.06722 0.03148 68 3PY -0.31599 0.72969 -0.12286 -0.21819 -0.13374 69 3PZ -0.03309 -0.27741 -0.26158 0.05000 0.25998 70 4XX 0.01645 0.00829 0.02506 0.02838 -0.03642 71 4YY -0.00247 0.00486 -0.01395 -0.04328 -0.02234 72 4ZZ -0.01477 -0.01505 -0.00671 0.00127 0.05184 73 4XY -0.00517 0.00515 -0.00005 -0.00657 -0.03690 74 4XZ -0.00316 -0.01368 -0.00374 -0.00291 -0.04164 75 4YZ -0.00069 0.00057 0.02671 0.01112 -0.03828 76 6 C 1S -0.01508 -0.03223 0.00114 0.00018 -0.00348 77 2S -0.00360 -0.00413 0.02646 -0.07678 -0.02846 78 2PX -0.06911 0.04475 -0.05534 0.02489 -0.04547 79 2PY -0.07523 0.09951 -0.10189 -0.17488 -0.10135 80 2PZ -0.00377 -0.04815 0.17083 0.00158 -0.19855 81 3S 0.53926 1.04931 -0.06709 0.19245 0.08759 82 3PX -0.75661 -0.60016 0.07159 -0.06722 0.03148 83 3PY -0.31600 0.72962 0.12292 0.21818 0.13368 84 3PZ 0.03302 0.27757 -0.26156 0.05005 0.26001 85 4XX -0.01645 -0.00829 0.02506 0.02838 -0.03642 86 4YY 0.00247 -0.00486 -0.01394 -0.04327 -0.02235 87 4ZZ 0.01476 0.01505 -0.00672 0.00127 0.05185 88 4XY -0.00517 0.00515 0.00005 0.00657 0.03691 89 4XZ 0.00315 0.01368 -0.00374 -0.00290 -0.04163 90 4YZ -0.00070 0.00056 -0.02671 -0.01113 0.03826 91 7 H 1S 0.05921 0.03785 -0.07119 0.04278 -0.01754 92 2S -0.09812 -0.43546 0.12138 -0.08431 -0.04436 93 8 H 1S 0.04937 -0.07601 0.06564 -0.11017 -0.08059 94 2S 0.17252 1.07092 -0.04060 0.01099 -0.03062 95 9 H 1S -0.04937 0.07601 0.06564 -0.11017 -0.08059 96 2S -0.17252 -1.07092 -0.04060 0.01099 -0.03062 97 10 H 1S -0.05921 -0.03785 -0.07119 0.04278 -0.01754 98 2S 0.09812 0.43546 0.12138 -0.08431 -0.04436 99 11 H 1S -0.04255 -0.02677 -0.07675 -0.01245 0.25356 100 2S 0.20184 0.00035 0.01976 0.04302 -0.11434 101 12 H 1S -0.00318 0.03104 0.05283 0.04303 -0.25529 102 2S 0.19643 0.15373 -0.01109 -0.05553 0.12868 103 13 H 1S 0.04255 0.02677 -0.07675 -0.01245 0.25356 104 2S -0.20185 -0.00035 0.01976 0.04302 -0.11434 105 14 H 1S 0.00318 -0.03104 0.05283 0.04303 -0.25529 106 2S -0.19643 -0.15373 -0.01109 -0.05553 0.12868 107 15 C 1S -0.02987 0.06766 -0.00766 0.01323 0.01181 108 2S 0.08064 -0.10804 0.06482 -0.03694 -0.06438 109 2PX -0.25734 0.11851 0.01814 -0.09940 0.33897 110 2PY -0.05585 0.04741 0.15060 0.11028 -0.01747 111 2PZ 0.05109 -0.13245 0.18952 -0.00811 -0.02772 112 3S 0.09656 -1.46058 -0.13619 -0.00943 -0.04264 113 3PX -1.07174 -0.43092 -0.02981 0.31874 -0.43369 114 3PY -0.24527 0.46539 -0.17489 -0.06942 -0.09032 115 3PZ 0.15768 -0.69007 -0.33134 -0.23863 0.02364 116 4XX 0.00755 0.00824 0.00382 0.01102 0.02093 117 4YY -0.00319 0.00218 -0.01088 -0.03690 -0.01634 118 4ZZ -0.00520 -0.01035 0.00271 0.03262 0.00925 119 4XY 0.00561 -0.00706 0.00644 0.01044 -0.02507 120 4XZ 0.00761 0.00510 0.01066 -0.00740 0.00865 121 4YZ -0.00162 0.00377 0.02105 -0.01370 0.01348 122 16 O 1S 0.02365 -0.01308 0.00779 -0.00047 -0.00458 123 2S -0.02923 0.02375 -0.08492 0.08737 0.08776 124 2PX -0.13193 0.13239 -0.02684 -0.10419 0.09196 125 2PY -0.00345 -0.01587 0.00247 -0.15466 -0.08487 126 2PZ 0.11368 -0.02160 0.03934 -0.03460 -0.00039 127 3S -0.47045 0.17975 0.08889 -0.43557 -0.27902 128 3PX -0.31567 0.16961 0.09555 0.03658 -0.03594 129 3PY 0.06646 -0.05846 0.07768 0.25508 0.08810 130 3PZ 0.19285 0.04520 0.06373 -0.04256 0.03587 131 4XX 0.00670 -0.01854 -0.00435 0.05001 -0.00998 132 4YY 0.00079 0.00625 -0.03324 -0.05614 0.01397 133 4ZZ 0.01141 0.00201 -0.01931 0.04783 0.03437 134 4XY -0.01292 0.01911 0.00186 -0.02598 0.01193 135 4XZ -0.00102 -0.00121 0.00607 0.02059 0.02754 136 4YZ 0.00740 -0.01246 0.00832 0.02268 0.00296 137 17 C 1S 0.00000 0.00000 -0.00295 0.01058 0.01176 138 2S 0.00000 0.00000 -0.04393 -0.38015 -0.04986 139 2PX 0.00000 0.00000 0.11000 -0.56413 -0.04956 140 2PY -0.17317 0.20417 -0.00001 -0.00004 -0.00001 141 2PZ -0.00002 0.00002 0.07585 0.33990 0.07300 142 3S 0.00000 0.00000 0.11199 0.93325 0.06929 143 3PX 0.00000 0.00000 -0.12674 1.26208 -0.07371 144 3PY -0.14617 -0.13341 0.00004 0.00006 0.00001 145 3PZ -0.00002 -0.00001 -0.34827 -0.50901 -0.05736 146 4XX 0.00000 0.00000 -0.02970 -0.00171 0.00665 147 4YY 0.00000 0.00000 0.00642 0.04647 0.00166 148 4ZZ 0.00000 0.00000 0.01960 -0.02703 0.00872 149 4XY 0.00743 -0.00089 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 -0.00238 0.01924 -0.02079 151 4YZ -0.00694 0.01155 0.00000 0.00001 0.00000 152 18 C 1S 0.02987 -0.06766 -0.00766 0.01323 0.01181 153 2S -0.08064 0.10804 0.06482 -0.03694 -0.06438 154 2PX 0.25734 -0.11851 0.01814 -0.09940 0.33897 155 2PY -0.05584 0.04738 -0.15065 -0.11028 0.01747 156 2PZ -0.05110 0.13246 0.18948 -0.00814 -0.02771 157 3S -0.09656 1.46059 -0.13619 -0.00943 -0.04263 158 3PX 1.07174 0.43092 -0.02981 0.31874 -0.43369 159 3PY -0.24524 0.46523 0.17497 0.06948 0.09032 160 3PZ -0.15773 0.69018 -0.33130 -0.23861 0.02366 161 4XX -0.00755 -0.00824 0.00382 0.01102 0.02093 162 4YY 0.00319 -0.00218 -0.01087 -0.03691 -0.01633 163 4ZZ 0.00520 0.01035 0.00270 0.03263 0.00924 164 4XY 0.00561 -0.00706 -0.00645 -0.01044 0.02507 165 4XZ -0.00760 -0.00511 0.01066 -0.00741 0.00865 166 4YZ -0.00163 0.00376 -0.02105 0.01368 -0.01349 167 19 H 1S -0.03838 0.01997 -0.06500 0.04023 0.03196 168 2S 0.12078 -0.11601 -0.04842 -0.23200 0.09485 169 20 H 1S 0.00000 0.00000 0.09108 -0.03172 -0.01201 170 2S 0.00000 0.00000 0.14955 -0.15588 0.03272 171 21 H 1S 0.00000 0.00000 -0.09150 0.14640 0.00047 172 2S 0.00000 0.00000 -0.03356 0.24072 -0.09239 173 22 H 1S 0.03838 -0.01997 -0.06500 0.04023 0.03196 174 2S -0.12078 0.11601 -0.04842 -0.23200 0.09485 175 23 O 1S -0.02365 0.01308 0.00779 -0.00047 -0.00458 176 2S 0.02923 -0.02375 -0.08492 0.08737 0.08776 177 2PX 0.13193 -0.13239 -0.02684 -0.10419 0.09196 178 2PY -0.00343 -0.01588 -0.00248 0.15467 0.08487 179 2PZ -0.11368 0.02160 0.03934 -0.03456 -0.00037 180 3S 0.47045 -0.17975 0.08889 -0.43557 -0.27902 181 3PX 0.31567 -0.16961 0.09555 0.03658 -0.03594 182 3PY 0.06650 -0.05845 -0.07770 -0.25507 -0.08811 183 3PZ -0.19283 -0.04522 0.06372 -0.04262 0.03585 184 4XX -0.00670 0.01854 -0.00435 0.05001 -0.00998 185 4YY -0.00079 -0.00624 -0.03324 -0.05613 0.01397 186 4ZZ -0.01141 -0.00201 -0.01931 0.04782 0.03437 187 4XY -0.01292 0.01911 -0.00186 0.02597 -0.01193 188 4XZ 0.00102 0.00121 0.00607 0.02060 0.02754 189 4YZ 0.00741 -0.01246 -0.00832 -0.02271 -0.00297 71 72 73 74 75 V V V V V Eigenvalues -- 0.53560 0.54080 0.55994 0.56468 0.58144 1 1 C 1S 0.01190 0.01526 -0.01564 0.00391 -0.01453 2 2S -0.00063 -0.00416 0.01195 -0.13842 0.17330 3 2PX 0.14665 -0.09396 -0.15007 0.18636 0.01553 4 2PY 0.00039 -0.03709 -0.10638 -0.13832 0.23414 5 2PZ -0.00819 -0.00552 -0.07081 0.27127 -0.15096 6 3S -0.24694 -0.36284 0.08247 0.67146 -0.39282 7 3PX -0.17576 0.15240 0.25346 -0.33229 -0.02454 8 3PY -0.24669 -0.16717 0.38631 0.57432 -0.36797 9 3PZ -0.06843 -0.21182 -0.02848 -0.41901 0.30402 10 4XX 0.00279 -0.00586 0.00712 0.01883 0.02745 11 4YY 0.02971 0.00837 0.01201 -0.04068 -0.07238 12 4ZZ -0.02211 0.00423 -0.02979 0.01614 0.05851 13 4XY 0.03775 -0.01498 -0.00310 0.03297 0.00769 14 4XZ -0.03475 -0.01279 -0.01809 -0.02288 -0.01614 15 4YZ -0.00778 0.00051 -0.01633 0.00138 -0.00209 16 2 C 1S 0.00049 -0.00193 0.00680 0.00245 -0.00816 17 2S -0.06443 0.05891 -0.05594 0.16824 -0.12608 18 2PX -0.03572 -0.18128 0.32225 0.06600 -0.01176 19 2PY -0.00073 -0.08311 0.13038 0.02399 0.05627 20 2PZ 0.06609 -0.06216 0.16065 -0.09654 -0.11577 21 3S 0.19121 0.05201 0.11010 -0.18741 0.21307 22 3PX 0.09277 0.24364 -0.25845 0.00610 0.02739 23 3PY -0.01852 -0.02494 -0.27616 -0.10136 -0.08523 24 3PZ -0.17476 -0.33610 -0.13200 0.20880 0.21881 25 4XX -0.00199 -0.00346 -0.00465 -0.00687 0.02007 26 4YY -0.00716 0.02115 0.00607 0.02541 -0.00809 27 4ZZ 0.00423 0.00576 -0.01535 0.00791 -0.04929 28 4XY 0.01084 0.00718 0.02258 0.01273 -0.00324 29 4XZ 0.00154 0.00792 0.02619 -0.00309 0.01447 30 4YZ -0.01526 0.00029 -0.00790 0.02143 0.07123 31 3 C 1S 0.00049 0.00193 0.00680 0.00245 -0.00816 32 2S -0.06443 -0.05891 -0.05594 0.16824 -0.12608 33 2PX -0.03572 0.18128 0.32225 0.06600 -0.01176 34 2PY 0.00071 -0.08313 -0.13041 -0.02397 -0.05625 35 2PZ 0.06609 0.06214 0.16062 -0.09654 -0.11578 36 3S 0.19122 -0.05202 0.11010 -0.18741 0.21308 37 3PX 0.09277 -0.24364 -0.25845 0.00610 0.02739 38 3PY 0.01856 -0.02501 0.27619 0.10131 0.08518 39 3PZ -0.17476 0.33610 -0.13194 0.20882 0.21883 40 4XX -0.00199 0.00346 -0.00464 -0.00687 0.02007 41 4YY -0.00716 -0.02115 0.00607 0.02542 -0.00807 42 4ZZ 0.00424 -0.00576 -0.01535 0.00790 -0.04931 43 4XY -0.01084 0.00718 -0.02259 -0.01273 0.00324 44 4XZ 0.00154 -0.00792 0.02618 -0.00310 0.01447 45 4YZ 0.01526 0.00029 0.00790 -0.02143 -0.07121 46 4 C 1S 0.01190 -0.01526 -0.01564 0.00391 -0.01453 47 2S -0.00063 0.00416 0.01195 -0.13842 0.17330 48 2PX 0.14666 0.09397 -0.15007 0.18636 0.01553 49 2PY -0.00039 -0.03710 0.10639 0.13826 -0.23411 50 2PZ -0.00819 0.00551 -0.07078 0.27130 -0.15101 51 3S -0.24694 0.36284 0.08247 0.67146 -0.39282 52 3PX -0.17576 -0.15241 0.25346 -0.33229 -0.02454 53 3PY 0.24670 -0.16722 -0.38630 -0.57423 0.36790 54 3PZ -0.06838 0.21178 -0.02857 -0.41914 0.30410 55 4XX 0.00279 0.00586 0.00712 0.01883 0.02745 56 4YY 0.02970 -0.00837 0.01200 -0.04068 -0.07238 57 4ZZ -0.02211 -0.00423 -0.02979 0.01614 0.05851 58 4XY -0.03774 -0.01499 0.00311 -0.03296 -0.00768 59 4XZ -0.03476 0.01278 -0.01809 -0.02289 -0.01614 60 4YZ 0.00779 0.00051 0.01634 -0.00140 0.00205 61 5 C 1S -0.00553 0.00891 0.00253 -0.01026 -0.00363 62 2S -0.00261 -0.05524 0.07147 0.12224 0.00094 63 2PX -0.11046 -0.01242 -0.19256 -0.32619 0.04307 64 2PY 0.43632 0.04489 -0.21851 0.07602 -0.03182 65 2PZ 0.02070 -0.02891 0.07344 0.13005 0.04044 66 3S -0.12187 0.04085 -0.10386 -0.23097 0.21675 67 3PX 0.10087 0.09380 0.30760 0.47358 -0.08833 68 3PY -0.61824 0.04303 0.35430 -0.04107 0.01659 69 3PZ 0.03064 0.00876 -0.14019 -0.13709 -0.04147 70 4XX 0.03764 -0.00028 -0.01365 0.00139 0.02707 71 4YY -0.07693 0.00258 0.05282 0.01183 0.00537 72 4ZZ 0.02853 -0.00537 -0.02325 -0.00926 -0.02400 73 4XY -0.00223 0.00041 0.01621 -0.00424 -0.04806 74 4XZ -0.00241 -0.01472 -0.02133 -0.01325 -0.00632 75 4YZ -0.00254 0.00011 -0.01524 -0.00730 0.03588 76 6 C 1S -0.00553 -0.00891 0.00253 -0.01026 -0.00363 77 2S -0.00261 0.05524 0.07147 0.12224 0.00094 78 2PX -0.11046 0.01242 -0.19256 -0.32619 0.04307 79 2PY -0.43633 0.04489 0.21849 -0.07605 0.03181 80 2PZ 0.02060 0.02892 0.07349 0.13003 0.04045 81 3S -0.12187 -0.04085 -0.10387 -0.23097 0.21675 82 3PX 0.10087 -0.09380 0.30760 0.47358 -0.08833 83 3PY 0.61823 0.04303 -0.35427 0.04110 -0.01658 84 3PZ 0.03078 -0.00875 -0.14027 -0.13708 -0.04147 85 4XX 0.03764 0.00028 -0.01365 0.00139 0.02707 86 4YY -0.07693 -0.00258 0.05282 0.01183 0.00538 87 4ZZ 0.02853 0.00537 -0.02324 -0.00926 -0.02401 88 4XY 0.00223 0.00040 -0.01620 0.00425 0.04807 89 4XZ -0.00241 0.01472 -0.02133 -0.01325 -0.00631 90 4YZ 0.00251 0.00011 0.01526 0.00730 -0.03587 91 7 H 1S 0.12815 0.03158 0.00665 -0.09207 -0.32696 92 2S -0.14797 -0.06056 0.06680 0.26610 0.13010 93 8 H 1S 0.05694 0.02853 0.05988 -0.00062 -0.38050 94 2S -0.00640 0.15996 -0.06490 -0.02535 0.09822 95 9 H 1S 0.05693 -0.02853 0.05988 -0.00062 -0.38050 96 2S -0.00640 -0.15996 -0.06490 -0.02535 0.09822 97 10 H 1S 0.12815 -0.03158 0.00665 -0.09207 -0.32696 98 2S -0.14797 0.06056 0.06680 0.26610 0.13010 99 11 H 1S 0.06042 0.00509 -0.01468 -0.05283 -0.16469 100 2S 0.00562 -0.00660 -0.01983 -0.01701 0.07336 101 12 H 1S 0.06663 0.02099 -0.08441 -0.05493 -0.05801 102 2S -0.03003 -0.00317 -0.00666 0.00123 -0.01552 103 13 H 1S 0.06042 -0.00509 -0.01468 -0.05283 -0.16469 104 2S 0.00562 0.00661 -0.01983 -0.01701 0.07336 105 14 H 1S 0.06663 -0.02099 -0.08441 -0.05493 -0.05801 106 2S -0.03003 0.00317 -0.00666 0.00123 -0.01552 107 15 C 1S -0.00471 0.03070 0.02066 0.00718 0.00140 108 2S -0.05241 -0.09406 -0.12305 0.03837 -0.06847 109 2PX -0.17650 0.09940 0.14672 0.23711 -0.06726 110 2PY -0.11388 0.14301 -0.07214 -0.31677 -0.15575 111 2PZ -0.09606 -0.05907 -0.21432 0.01034 -0.08064 112 3S 0.08067 -0.40186 0.08489 -0.23265 0.27123 113 3PX 0.27979 0.09449 -0.21478 -0.31835 0.19271 114 3PY 0.09825 0.13562 0.04640 0.47996 0.13509 115 3PZ 0.22602 -0.17160 0.19943 -0.18772 0.13962 116 4XX -0.03341 0.00043 -0.01100 -0.02076 0.01409 117 4YY 0.01897 0.00701 -0.02276 0.06238 0.01543 118 4ZZ -0.00966 -0.00250 0.04263 -0.02462 -0.03443 119 4XY -0.01165 0.01691 -0.00972 -0.02913 0.03958 120 4XZ -0.00593 -0.01475 0.01203 -0.04535 0.00933 121 4YZ -0.02767 -0.00580 -0.02416 -0.01002 0.03829 122 16 O 1S -0.00461 -0.00895 -0.01414 -0.00706 -0.00491 123 2S -0.10625 0.07242 0.04461 0.08381 -0.08811 124 2PX -0.06107 -0.02698 0.02185 0.04247 -0.04131 125 2PY 0.06485 -0.25963 0.01814 -0.18623 -0.00789 126 2PZ -0.10926 0.00433 -0.14524 0.02953 -0.09251 127 3S 0.56731 -0.41896 0.09383 -0.31154 0.35352 128 3PX -0.01245 0.23809 -0.05465 0.00407 -0.00974 129 3PY -0.24271 0.08713 -0.10915 0.04285 -0.12611 130 3PZ -0.07834 -0.14309 -0.02957 0.04393 -0.01068 131 4XX -0.02807 -0.00682 -0.02615 -0.00073 -0.04509 132 4YY 0.01494 -0.01586 0.02328 -0.00073 -0.00066 133 4ZZ -0.05663 0.01032 0.01082 0.01836 -0.03836 134 4XY 0.01110 -0.05094 0.00268 0.00715 0.00520 135 4XZ -0.02044 0.04868 0.01349 0.02910 -0.01143 136 4YZ -0.01705 0.05131 -0.01390 0.00569 -0.00330 137 17 C 1S -0.01005 0.00000 0.00256 0.01806 -0.01117 138 2S 0.19156 0.00000 0.04327 -0.12679 0.13908 139 2PX 0.18085 0.00000 -0.09221 -0.12862 0.06425 140 2PY 0.00004 -0.87831 0.00003 -0.00003 0.00001 141 2PZ -0.39848 -0.00010 -0.26665 0.23826 -0.12323 142 3S -0.47120 0.00000 -0.13344 0.10317 -0.25978 143 3PX -0.41120 0.00000 -0.00752 0.21604 -0.16155 144 3PY -0.00010 1.43348 -0.00009 0.00005 -0.00006 145 3PZ 0.91469 0.00016 0.83717 -0.45729 0.55901 146 4XX 0.01720 0.00000 0.05731 -0.02299 0.02337 147 4YY -0.02821 0.00001 -0.03284 0.02712 -0.00596 148 4ZZ -0.01589 -0.00001 -0.03346 0.02168 -0.02448 149 4XY 0.00000 0.06645 0.00000 0.00000 0.00000 150 4XZ -0.00630 0.00001 0.00073 -0.01624 -0.01639 151 4YZ 0.00000 -0.05638 0.00000 0.00000 0.00000 152 18 C 1S -0.00471 -0.03070 0.02066 0.00718 0.00140 153 2S -0.05241 0.09406 -0.12305 0.03837 -0.06847 154 2PX -0.17650 -0.09940 0.14671 0.23711 -0.06726 155 2PY 0.11390 0.14300 0.07219 0.31677 0.15576 156 2PZ -0.09603 0.05910 -0.21430 0.01041 -0.08061 157 3S 0.08067 0.40186 0.08489 -0.23265 0.27123 158 3PX 0.27979 -0.09449 -0.21478 -0.31835 0.19271 159 3PY -0.09830 0.13558 -0.04645 -0.47992 -0.13512 160 3PZ 0.22600 0.17163 0.19942 -0.18783 0.13959 161 4XX -0.03341 -0.00043 -0.01100 -0.02076 0.01409 162 4YY 0.01896 -0.00701 -0.02277 0.06238 0.01544 163 4ZZ -0.00965 0.00250 0.04263 -0.02462 -0.03445 164 4XY 0.01165 0.01691 0.00972 0.02914 -0.03958 165 4XZ -0.00593 0.01475 0.01203 -0.04534 0.00932 166 4YZ 0.02768 -0.00580 0.02414 0.01004 -0.03827 167 19 H 1S 0.08228 0.03697 0.21057 -0.01924 -0.13619 168 2S 0.05704 -0.10200 -0.05998 -0.11183 0.14475 169 20 H 1S -0.12824 0.00000 -0.20603 0.12062 -0.19290 170 2S -0.21820 0.00000 -0.32003 0.11262 -0.18147 171 21 H 1S -0.01080 0.00000 0.15604 -0.03052 0.02870 172 2S 0.03829 0.00000 -0.03073 0.08176 0.03736 173 22 H 1S 0.08228 -0.03697 0.21057 -0.01924 -0.13619 174 2S 0.05704 0.10200 -0.05998 -0.11183 0.14475 175 23 O 1S -0.00461 0.00895 -0.01414 -0.00706 -0.00491 176 2S -0.10625 -0.07242 0.04461 0.08381 -0.08811 177 2PX -0.06107 0.02698 0.02185 0.04247 -0.04131 178 2PY -0.06483 -0.25963 -0.01811 0.18623 0.00791 179 2PZ -0.10927 -0.00439 -0.14524 0.02957 -0.09250 180 3S 0.56732 0.41896 0.09383 -0.31154 0.35352 181 3PX -0.01245 -0.23809 -0.05464 0.00407 -0.00974 182 3PY 0.24273 0.08710 0.10915 -0.04286 0.12612 183 3PZ -0.07829 0.14311 -0.02954 0.04392 -0.01065 184 4XX -0.02807 0.00682 -0.02615 -0.00073 -0.04509 185 4YY 0.01493 0.01584 0.02328 -0.00073 -0.00066 186 4ZZ -0.05663 -0.01030 0.01083 0.01836 -0.03836 187 4XY -0.01109 -0.05093 -0.00269 -0.00716 -0.00520 188 4XZ -0.02045 -0.04869 0.01349 0.02910 -0.01143 189 4YZ 0.01706 0.05131 0.01390 -0.00569 0.00331 76 77 78 79 80 V V V V V Eigenvalues -- 0.59631 0.60763 0.61680 0.63709 0.63901 1 1 C 1S -0.00606 0.00335 0.03958 -0.00952 -0.02132 2 2S 0.10425 0.06624 -0.32663 0.09444 0.25893 3 2PX -0.32341 -0.15964 -0.07051 -0.23789 0.16439 4 2PY 0.12106 0.04467 -0.18314 0.07760 0.28598 5 2PZ -0.00719 -0.42272 -0.20828 0.01195 -0.00471 6 3S -0.36722 -0.51515 1.10328 -0.39624 -1.05536 7 3PX 0.51485 0.30848 -0.00911 0.33395 -0.45311 8 3PY -0.24260 -0.44066 0.37617 -0.14586 -0.76225 9 3PZ 0.22306 0.29300 0.40656 -0.03700 0.51356 10 4XX -0.00673 0.00169 0.02194 0.01235 -0.02540 11 4YY 0.00735 0.00663 -0.02336 -0.00120 0.01335 12 4ZZ 0.00248 -0.01330 0.01779 -0.01594 0.00333 13 4XY 0.01159 -0.02522 -0.01217 0.00374 -0.01771 14 4XZ -0.02437 0.01624 -0.02163 -0.05857 0.00974 15 4YZ 0.01208 0.00969 0.00266 -0.00534 0.02006 16 2 C 1S 0.01802 -0.04022 -0.03009 0.00393 0.02621 17 2S 0.02585 0.00117 0.03801 -0.04986 -0.04145 18 2PX -0.20068 -0.22969 -0.05502 -0.30504 -0.01551 19 2PY -0.04801 0.26683 -0.25520 0.08488 0.06081 20 2PZ -0.00378 -0.03341 -0.28489 0.08832 0.08045 21 3S -0.27287 0.36868 -0.45419 0.20010 -0.10785 22 3PX 0.24769 0.25383 0.08462 0.36866 -0.02033 23 3PY -0.07329 -0.11020 0.40222 -0.13910 -0.04738 24 3PZ 0.15541 -0.02760 0.52007 -0.19036 0.23236 25 4XX -0.01199 0.04830 0.02820 -0.01544 -0.00956 26 4YY 0.01455 -0.07636 -0.01496 0.00308 -0.00945 27 4ZZ 0.02263 -0.02382 -0.04709 0.00537 0.03646 28 4XY 0.00821 0.00680 -0.00466 -0.02170 -0.00149 29 4XZ 0.01751 0.01501 0.03545 0.05444 -0.01790 30 4YZ -0.00342 -0.00915 -0.03024 0.01387 -0.00761 31 3 C 1S -0.01802 0.04022 -0.03009 0.00393 -0.02621 32 2S -0.02585 -0.00117 0.03801 -0.04986 0.04145 33 2PX 0.20068 0.22969 -0.05502 -0.30503 0.01551 34 2PY -0.04801 0.26682 0.25527 -0.08490 0.06082 35 2PZ 0.00377 0.03347 -0.28484 0.08830 -0.08043 36 3S 0.27287 -0.36867 -0.45419 0.20010 0.10785 37 3PX -0.24769 -0.25383 0.08462 0.36865 0.02034 38 3PY -0.07325 -0.11020 -0.40234 0.13915 -0.04733 39 3PZ -0.15543 0.02757 0.51997 -0.19032 -0.23237 40 4XX 0.01199 -0.04830 0.02820 -0.01544 0.00956 41 4YY -0.01455 0.07637 -0.01497 0.00309 0.00945 42 4ZZ -0.02263 0.02382 -0.04708 0.00537 -0.03646 43 4XY 0.00821 0.00680 0.00465 0.02169 -0.00150 44 4XZ -0.01751 -0.01501 0.03545 0.05445 0.01790 45 4YZ -0.00342 -0.00914 0.03025 -0.01387 -0.00760 46 4 C 1S 0.00606 -0.00335 0.03958 -0.00952 0.02132 47 2S -0.10425 -0.06624 -0.32663 0.09444 -0.25893 48 2PX 0.32341 0.15964 -0.07051 -0.23789 -0.16440 49 2PY 0.12106 0.04457 0.18319 -0.07761 0.28598 50 2PZ 0.00722 0.42273 -0.20824 0.01193 0.00478 51 3S 0.36722 0.51515 1.10328 -0.39626 1.05535 52 3PX -0.51485 -0.30848 -0.00912 0.33394 0.45311 53 3PY -0.24256 -0.44059 -0.37626 0.14588 -0.76213 54 3PZ -0.22312 -0.29310 0.40648 -0.03696 -0.51374 55 4XX 0.00673 -0.00169 0.02194 0.01235 0.02540 56 4YY -0.00736 -0.00663 -0.02335 -0.00120 -0.01336 57 4ZZ -0.00247 0.01330 0.01778 -0.01594 -0.00332 58 4XY 0.01158 -0.02522 0.01217 -0.00372 -0.01770 59 4XZ 0.02438 -0.01624 -0.02163 -0.05857 -0.00974 60 4YZ 0.01208 0.00968 -0.00267 0.00534 0.02005 61 5 C 1S 0.00843 -0.00021 -0.01614 -0.00288 -0.03703 62 2S -0.19173 0.11479 0.09001 0.05305 0.36390 63 2PX 0.00015 -0.18121 -0.31254 -0.18688 -0.32959 64 2PY 0.20439 -0.06708 0.07843 -0.00391 -0.41519 65 2PZ -0.01448 0.10886 0.21992 0.09535 0.17808 66 3S 0.59638 -0.49182 -0.00515 0.06258 -1.35799 67 3PX -0.21260 0.51711 0.48733 0.47995 1.12405 68 3PY -0.54305 0.46208 0.07108 0.13578 0.96200 69 3PZ 0.10521 -0.35347 -0.36594 -0.19853 -0.57372 70 4XX -0.02507 0.02941 0.00151 0.01442 -0.00421 71 4YY 0.01891 -0.00678 0.02391 0.02247 -0.03321 72 4ZZ -0.01278 -0.01665 -0.02375 -0.01221 0.02279 73 4XY -0.00851 0.00378 0.01958 0.00365 0.00476 74 4XZ -0.01808 0.01567 -0.00272 -0.01163 -0.00344 75 4YZ 0.00409 -0.00078 0.00180 -0.00843 -0.00307 76 6 C 1S -0.00843 0.00021 -0.01614 -0.00288 0.03703 77 2S 0.19173 -0.11479 0.09001 0.05306 -0.36390 78 2PX -0.00015 0.18121 -0.31254 -0.18689 0.32958 79 2PY 0.20439 -0.06705 -0.07848 0.00390 -0.41515 80 2PZ 0.01453 -0.10887 0.21990 0.09535 -0.17818 81 3S -0.59638 0.49182 -0.00514 0.06256 1.35800 82 3PX 0.21260 -0.51711 0.48733 0.47996 -1.12405 83 3PY -0.54302 0.46200 -0.07099 -0.13574 0.96187 84 3PZ -0.10533 0.35358 -0.36595 -0.19857 0.57393 85 4XX 0.02507 -0.02941 0.00151 0.01442 0.00421 86 4YY -0.01891 0.00678 0.02391 0.02246 0.03321 87 4ZZ 0.01279 0.01665 -0.02375 -0.01220 -0.02279 88 4XY -0.00851 0.00378 -0.01958 -0.00365 0.00476 89 4XZ 0.01808 -0.01567 -0.00273 -0.01163 0.00345 90 4YZ 0.00408 -0.00079 -0.00178 0.00844 -0.00305 91 7 H 1S 0.02593 -0.01734 0.08325 -0.03261 -0.00723 92 2S 0.00010 -0.16409 0.14094 -0.01011 -0.19628 93 8 H 1S 0.04939 -0.18345 -0.12833 -0.00386 0.04762 94 2S -0.11313 0.02082 -0.04993 0.05445 -0.23206 95 9 H 1S -0.04939 0.18345 -0.12833 -0.00386 -0.04762 96 2S 0.11313 -0.02082 -0.04993 0.05445 0.23206 97 10 H 1S -0.02593 0.01734 0.08325 -0.03261 0.00723 98 2S -0.00010 0.16409 0.14094 -0.01011 0.19628 99 11 H 1S 0.06395 -0.16620 -0.14195 -0.12021 -0.08895 100 2S 0.11378 -0.17483 -0.09233 -0.14005 -0.29023 101 12 H 1S -0.00952 -0.09841 -0.08578 -0.13726 0.18203 102 2S -0.24815 0.13924 -0.14094 -0.21955 0.24461 103 13 H 1S -0.06395 0.16620 -0.14195 -0.12022 0.08894 104 2S -0.11378 0.17483 -0.09233 -0.14006 0.29023 105 14 H 1S 0.00952 0.09841 -0.08578 -0.13725 -0.18203 106 2S 0.24815 -0.13924 -0.14094 -0.21955 -0.24461 107 15 C 1S -0.01947 -0.00743 -0.01639 0.01530 -0.01026 108 2S 0.19606 0.30603 0.08609 0.04330 -0.06684 109 2PX 0.33352 -0.19091 0.11558 -0.32310 0.33879 110 2PY -0.46681 -0.10675 0.28283 -0.06735 -0.01781 111 2PZ 0.01069 0.16840 0.12562 -0.15454 0.01501 112 3S -1.07516 -1.46242 -0.36377 -0.06374 0.17185 113 3PX -1.00917 0.93103 -0.11811 0.73423 -1.00310 114 3PY 1.08220 0.49512 -0.47501 0.00702 -0.07155 115 3PZ -0.38273 -0.68459 -0.19347 0.35125 0.03481 116 4XX 0.02802 -0.03833 -0.01929 -0.01970 -0.00755 117 4YY -0.04308 -0.00837 -0.02911 -0.00678 -0.00171 118 4ZZ 0.01622 0.01810 0.02085 0.03477 0.00437 119 4XY -0.00762 0.00027 -0.01126 0.04168 -0.00168 120 4XZ -0.02711 -0.02606 0.00029 -0.00009 -0.01915 121 4YZ -0.00443 -0.00755 0.00902 -0.01543 0.00592 122 16 O 1S 0.00810 -0.00960 0.00058 -0.00845 0.00130 123 2S -0.11708 -0.06013 -0.01527 0.15308 0.04826 124 2PX -0.00123 -0.08575 0.00194 -0.03221 0.08439 125 2PY -0.07121 0.04919 0.08298 0.06802 -0.03760 126 2PZ -0.05007 -0.01616 -0.00743 0.03789 0.00385 127 3S -0.03333 0.65947 0.17026 -0.16730 -0.45387 128 3PX -0.13410 0.30098 0.08004 0.11052 -0.11615 129 3PY -0.04020 -0.12362 0.00861 0.03654 0.06074 130 3PZ 0.17892 -0.08943 -0.00207 -0.10876 0.06968 131 4XX -0.07115 0.03425 0.01713 0.07139 -0.02047 132 4YY -0.00609 -0.02133 -0.00140 0.02433 0.01212 133 4ZZ -0.02689 -0.04410 -0.00826 0.02775 0.02043 134 4XY 0.01319 -0.03012 0.00788 -0.02317 0.00742 135 4XZ 0.03810 -0.01623 -0.00531 -0.01084 0.02924 136 4YZ -0.01500 0.01197 -0.00587 0.01337 -0.01518 137 17 C 1S 0.00000 0.00000 -0.01171 0.01782 0.00000 138 2S 0.00000 0.00000 0.09676 -0.05478 0.00000 139 2PX 0.00000 0.00000 0.10214 -0.16481 0.00000 140 2PY 0.16110 -0.06768 0.00001 -0.00001 -0.01471 141 2PZ 0.00002 -0.00001 -0.08476 0.08100 0.00000 142 3S 0.00000 0.00000 -0.02507 0.00071 0.00000 143 3PX 0.00000 0.00000 -0.21296 0.62925 0.00001 144 3PY -0.43036 0.18998 -0.00002 0.00008 0.03219 145 3PZ -0.00005 0.00002 0.22101 -0.72204 0.00000 146 4XX 0.00000 0.00000 -0.00407 -0.01892 0.00000 147 4YY 0.00000 0.00000 -0.00725 0.00101 0.00000 148 4ZZ 0.00000 0.00000 0.00055 0.04655 0.00000 149 4XY 0.01236 -0.02466 0.00000 -0.00001 0.01962 150 4XZ 0.00000 0.00000 -0.00732 0.04245 0.00000 151 4YZ 0.00114 -0.00407 0.00000 -0.00001 0.00398 152 18 C 1S 0.01947 0.00743 -0.01639 0.01530 0.01026 153 2S -0.19606 -0.30604 0.08609 0.04330 0.06684 154 2PX -0.33352 0.19091 0.11558 -0.32310 -0.33879 155 2PY -0.46680 -0.10671 -0.28286 0.06739 -0.01781 156 2PZ -0.01080 -0.16843 0.12555 -0.15452 -0.01502 157 3S 1.07516 1.46242 -0.36376 -0.06374 -0.17185 158 3PX 1.00917 -0.93103 -0.11811 0.73421 1.00311 159 3PY 1.08212 0.49496 0.47506 -0.00710 -0.07154 160 3PZ 0.38297 0.68471 -0.19336 0.35125 -0.03482 161 4XX -0.02802 0.03833 -0.01929 -0.01970 0.00755 162 4YY 0.04308 0.00837 -0.02910 -0.00678 0.00171 163 4ZZ -0.01622 -0.01810 0.02084 0.03477 -0.00437 164 4XY -0.00763 0.00026 0.01126 -0.04168 -0.00168 165 4XZ 0.02711 0.02606 0.00030 -0.00010 0.01915 166 4YZ -0.00441 -0.00754 -0.00903 0.01542 0.00592 167 19 H 1S -0.07928 -0.00806 0.02031 0.22619 0.03629 168 2S -0.31357 -0.26345 0.05475 0.07508 -0.00353 169 20 H 1S 0.00000 0.00000 -0.05705 0.37048 0.00000 170 2S 0.00000 0.00000 -0.08331 0.28262 0.00000 171 21 H 1S 0.00000 0.00000 -0.04822 0.10618 0.00000 172 2S 0.00000 0.00000 -0.03193 0.20986 0.00000 173 22 H 1S 0.07928 0.00806 0.02031 0.22619 -0.03629 174 2S 0.31357 0.26345 0.05476 0.07508 0.00354 175 23 O 1S -0.00810 0.00960 0.00058 -0.00845 -0.00130 176 2S 0.11708 0.06013 -0.01527 0.15308 -0.04826 177 2PX 0.00123 0.08575 0.00195 -0.03220 -0.08439 178 2PY -0.07122 0.04919 -0.08298 -0.06803 -0.03760 179 2PZ 0.05005 0.01617 -0.00745 0.03788 -0.00386 180 3S 0.03333 -0.65947 0.17026 -0.16731 0.45387 181 3PX 0.13410 -0.30098 0.08004 0.11052 0.11615 182 3PY -0.04016 -0.12364 -0.00861 -0.03652 0.06075 183 3PZ -0.17893 0.08940 -0.00207 -0.10877 -0.06967 184 4XX 0.07115 -0.03425 0.01713 0.07139 0.02047 185 4YY 0.00609 0.02133 -0.00140 0.02434 -0.01212 186 4ZZ 0.02688 0.04411 -0.00826 0.02775 -0.02044 187 4XY 0.01320 -0.03013 -0.00788 0.02317 0.00743 188 4XZ -0.03810 0.01622 -0.00531 -0.01084 -0.02924 189 4YZ -0.01500 0.01196 0.00587 -0.01337 -0.01518 81 82 83 84 85 V V V V V Eigenvalues -- 0.65524 0.68625 0.68655 0.70834 0.73029 1 1 C 1S 0.01588 0.02250 0.00717 -0.01310 -0.01346 2 2S -0.16070 -0.13963 0.00616 -0.02016 -0.02491 3 2PX 0.18074 0.01038 -0.56064 0.11244 0.25427 4 2PY -0.05603 -0.07315 -0.02080 -0.21588 -0.06722 5 2PZ -0.28658 0.03736 -0.10715 -0.38785 -0.09257 6 3S 0.69436 1.03645 0.04698 0.06134 0.03853 7 3PX -0.31672 -0.09874 1.69093 -0.00168 -0.64847 8 3PY 0.07885 0.35412 0.13723 0.77648 0.30155 9 3PZ 0.50804 -0.29061 0.33739 1.19555 0.52636 10 4XX 0.01527 0.00178 -0.00887 -0.05734 0.01904 11 4YY -0.00774 -0.00214 -0.00290 0.04790 -0.01074 12 4ZZ -0.00191 0.02658 0.02236 -0.00528 -0.02064 13 4XY 0.02159 -0.01032 0.01727 0.00040 0.03650 14 4XZ -0.01274 -0.00726 0.01080 -0.01333 -0.04849 15 4YZ 0.00584 0.00267 -0.00184 -0.00092 -0.00637 16 2 C 1S -0.04342 0.00996 0.00026 0.00207 -0.03047 17 2S 0.15755 0.17019 0.11338 0.05545 -0.00326 18 2PX 0.34349 -0.35161 0.14036 -0.17997 -0.40310 19 2PY 0.09777 -0.23139 -0.01051 -0.01133 0.22801 20 2PZ -0.08554 -0.22582 -0.07583 -0.13215 0.07877 21 3S -0.04497 -0.51328 -0.24024 -0.69905 -0.06333 22 3PX -0.44491 0.61909 -0.43226 0.21746 0.96923 23 3PY 0.37727 0.08431 -0.00210 0.03764 0.03196 24 3PZ 0.21231 0.39492 0.19409 0.69721 0.15119 25 4XX 0.03758 -0.00938 0.01001 0.01254 0.02379 26 4YY -0.03060 0.05258 0.01494 0.00748 -0.05226 27 4ZZ -0.03243 0.00288 -0.00704 -0.02408 -0.02096 28 4XY -0.00653 0.00793 -0.00028 -0.01704 0.00962 29 4XZ -0.00105 0.00796 -0.03166 0.04200 0.02452 30 4YZ -0.00901 -0.00058 -0.00421 -0.06095 0.00411 31 3 C 1S 0.04342 -0.00996 0.00026 0.00207 0.03047 32 2S -0.15756 -0.17019 0.11338 0.05545 0.00326 33 2PX -0.34349 0.35162 0.14035 -0.17997 0.40310 34 2PY 0.09775 -0.23144 0.01053 0.01136 0.22803 35 2PZ 0.08557 0.22576 -0.07583 -0.13214 -0.07871 36 3S 0.04497 0.51327 -0.24025 -0.69905 0.06332 37 3PX 0.44491 -0.61909 -0.43225 0.21747 -0.96923 38 3PY 0.37732 0.08440 0.00206 -0.03780 0.03199 39 3PZ -0.21222 -0.39489 0.19410 0.69720 -0.15118 40 4XX -0.03758 0.00938 0.01001 0.01254 -0.02379 41 4YY 0.03060 -0.05258 0.01494 0.00746 0.05226 42 4ZZ 0.03242 -0.00288 -0.00704 -0.02406 0.02096 43 4XY -0.00653 0.00793 0.00028 0.01703 0.00963 44 4XZ 0.00105 -0.00796 -0.03166 0.04200 -0.02452 45 4YZ -0.00901 -0.00060 0.00421 0.06096 0.00412 46 4 C 1S -0.01588 -0.02250 0.00717 -0.01310 0.01346 47 2S 0.16070 0.13963 0.00615 -0.02016 0.02491 48 2PX -0.18074 -0.01039 -0.56064 0.11244 -0.25427 49 2PY -0.05610 -0.07314 0.02082 0.21597 -0.06724 50 2PZ 0.28657 -0.03738 -0.10714 -0.38781 0.09255 51 3S -0.69437 -1.03645 0.04700 0.06134 -0.03853 52 3PX 0.31672 0.09877 1.69093 -0.00169 0.64846 53 3PY 0.07897 0.35405 -0.13732 -0.77676 0.30166 54 3PZ -0.50803 0.29070 0.33735 1.19537 -0.52628 55 4XX -0.01527 -0.00178 -0.00887 -0.05734 -0.01904 56 4YY 0.00774 0.00214 -0.00291 0.04790 0.01074 57 4ZZ 0.00192 -0.02658 0.02236 -0.00528 0.02064 58 4XY 0.02158 -0.01032 -0.01727 -0.00039 0.03649 59 4XZ 0.01274 0.00726 0.01079 -0.01333 0.04850 60 4YZ 0.00584 0.00268 0.00184 0.00093 -0.00637 61 5 C 1S -0.01174 -0.00972 -0.00988 0.01712 -0.00880 62 2S 0.05750 0.05144 0.12617 -0.02008 -0.01762 63 2PX 0.21869 0.18898 -0.02678 0.18728 0.16811 64 2PY -0.19177 -0.44914 0.28080 -0.16658 -0.00749 65 2PZ -0.08081 -0.14720 0.05006 0.14047 -0.09112 66 3S -0.34364 -0.33022 -1.08707 0.18981 -0.11690 67 3PX -0.51420 -0.33240 0.08335 -0.40286 -0.81838 68 3PY 0.26121 1.10053 -0.70517 0.33693 -0.66734 69 3PZ 0.18520 0.25907 -0.31046 -0.42859 0.38026 70 4XX -0.02176 0.02759 -0.02882 0.02792 -0.03899 71 4YY -0.01815 -0.04147 -0.03426 0.00726 0.00298 72 4ZZ 0.03199 0.00413 0.04001 -0.01383 0.01538 73 4XY 0.00398 -0.00048 0.02819 0.04978 0.00613 74 4XZ 0.01169 -0.01308 0.04530 -0.00215 0.04841 75 4YZ -0.00180 0.00120 0.00158 0.04211 -0.00143 76 6 C 1S 0.01174 0.00972 -0.00988 0.01712 0.00880 77 2S -0.05750 -0.05144 0.12617 -0.02008 0.01762 78 2PX -0.21869 -0.18897 -0.02678 0.18728 -0.16811 79 2PY -0.19179 -0.44918 -0.28081 0.16655 -0.00751 80 2PZ 0.08077 0.14710 0.04999 0.14051 0.09112 81 3S 0.34364 0.33020 -1.08708 0.18982 0.11690 82 3PX 0.51420 0.33240 0.08334 -0.40286 0.81838 83 3PY 0.26126 1.10060 0.70522 -0.33683 -0.66726 84 3PZ -0.18515 -0.25882 -0.31030 -0.42866 -0.38041 85 4XX 0.02176 -0.02759 -0.02882 0.02792 0.03899 86 4YY 0.01815 0.04147 -0.03426 0.00728 -0.00298 87 4ZZ -0.03199 -0.00413 0.04001 -0.01384 -0.01538 88 4XY 0.00398 -0.00049 -0.02820 -0.04978 0.00614 89 4XZ -0.01169 0.01308 0.04530 -0.00217 -0.04841 90 4YZ -0.00179 0.00121 -0.00160 -0.04210 -0.00143 91 7 H 1S 0.11583 0.17714 0.02113 0.08276 -0.09716 92 2S 0.03864 0.16813 0.09143 0.17141 0.09413 93 8 H 1S -0.12468 0.08973 -0.03611 -0.00372 -0.15337 94 2S 0.14344 -0.03691 -0.05917 -0.32250 0.06879 95 9 H 1S 0.12468 -0.08973 -0.03611 -0.00372 0.15337 96 2S -0.14344 0.03691 -0.05917 -0.32250 -0.06880 97 10 H 1S -0.11583 -0.17714 0.02114 0.08276 0.09716 98 2S -0.03864 -0.16813 0.09144 0.17141 -0.09413 99 11 H 1S 0.05093 -0.09006 0.08775 -0.01885 0.13301 100 2S -0.03641 -0.07373 0.00223 -0.07592 0.32405 101 12 H 1S 0.02690 0.06955 0.09383 0.26344 -0.15245 102 2S -0.12055 0.14545 0.13412 0.03655 -0.35356 103 13 H 1S -0.05093 0.09006 0.08775 -0.01885 -0.13301 104 2S 0.03641 0.07373 0.00223 -0.07592 -0.32405 105 14 H 1S -0.02691 -0.06955 0.09383 0.26344 0.15245 106 2S 0.12055 -0.14545 0.13412 0.03655 0.35356 107 15 C 1S -0.00904 0.00941 0.00381 0.00464 -0.00536 108 2S 0.06849 -0.09532 -0.06113 -0.20574 -0.05574 109 2PX 0.02461 -0.17150 0.03934 -0.02149 0.22092 110 2PY -0.33455 -0.11507 -0.21981 -0.23369 0.24308 111 2PZ -0.14815 -0.12209 -0.00659 -0.15372 0.04484 112 3S -0.37546 0.13041 1.17170 0.89219 0.98123 113 3PX -0.42827 0.68362 -0.03571 -0.07742 -1.31454 114 3PY 1.02776 0.36452 0.71560 0.67595 -0.65846 115 3PZ 0.41732 0.16200 0.39153 0.31398 0.13176 116 4XX 0.05199 -0.01275 0.04978 0.02866 0.03375 117 4YY -0.02929 -0.01464 0.02723 0.00513 0.02070 118 4ZZ -0.00493 0.01411 -0.03314 -0.03226 -0.00831 119 4XY 0.00372 0.00564 0.02305 -0.02726 -0.00977 120 4XZ 0.00278 0.02341 0.03898 -0.00304 0.02643 121 4YZ -0.00187 0.00220 0.01520 -0.03847 0.00306 122 16 O 1S 0.01223 -0.00635 0.00051 0.01107 0.01039 123 2S 0.03032 -0.09799 0.11152 0.00572 0.01329 124 2PX 0.07634 -0.09563 0.08209 0.09352 0.05392 125 2PY -0.11062 0.04198 0.01041 -0.14359 0.00126 126 2PZ 0.12311 -0.12514 0.11508 0.06758 0.08341 127 3S -0.52673 0.47611 -0.41462 -0.41715 -0.51117 128 3PX -0.21078 0.09113 -0.21006 -0.26131 -0.28159 129 3PY 0.03845 -0.09309 -0.07253 0.08307 0.09539 130 3PZ -0.04039 0.05309 0.02262 -0.04191 0.13020 131 4XX -0.03060 -0.03148 -0.01387 -0.02804 -0.02786 132 4YY 0.03182 -0.02691 0.04180 0.00710 -0.00410 133 4ZZ 0.01899 -0.02254 0.04851 0.01483 0.04157 134 4XY -0.02054 0.00838 -0.01452 0.00862 0.01900 135 4XZ 0.00158 -0.00148 -0.01474 0.01203 0.00623 136 4YZ 0.01357 0.00012 -0.01826 0.00053 -0.02358 137 17 C 1S 0.00000 0.00000 0.00881 0.00506 0.00000 138 2S 0.00000 0.00000 0.13891 -0.08913 0.00000 139 2PX 0.00000 0.00000 0.01396 -0.04647 0.00000 140 2PY -0.19286 0.15605 -0.00002 0.00000 0.06465 141 2PZ -0.00002 0.00002 0.17823 -0.01813 0.00001 142 3S 0.00000 0.00000 -0.42304 0.12476 0.00000 143 3PX 0.00000 0.00000 -0.04184 0.09580 0.00000 144 3PY 0.28493 -0.35064 0.00003 0.00001 -0.28981 145 3PZ 0.00003 -0.00004 -0.26708 -0.04786 -0.00003 146 4XX 0.00000 0.00000 0.04304 -0.01954 0.00000 147 4YY 0.00000 0.00000 0.01652 0.01618 0.00000 148 4ZZ 0.00000 0.00000 -0.02486 0.01186 0.00000 149 4XY 0.02646 -0.00737 0.00000 0.00000 0.02718 150 4XZ 0.00000 0.00000 0.01194 -0.02213 0.00000 151 4YZ -0.01066 0.00913 0.00001 0.00000 0.02033 152 18 C 1S 0.00904 -0.00941 0.00381 0.00464 0.00536 153 2S -0.06849 0.09531 -0.06113 -0.20574 0.05574 154 2PX -0.02461 0.17150 0.03934 -0.02149 -0.22092 155 2PY -0.33459 -0.11510 0.21982 0.23372 0.24309 156 2PZ 0.14808 0.12206 -0.00654 -0.15367 -0.04478 157 3S 0.37546 -0.13039 1.17170 0.89220 -0.98123 158 3PX 0.42828 -0.68363 -0.03569 -0.07742 1.31454 159 3PY 1.02785 0.36454 -0.71570 -0.67602 -0.65844 160 3PZ -0.41709 -0.16191 0.39137 0.31383 -0.13191 161 4XX -0.05199 0.01275 0.04978 0.02866 -0.03375 162 4YY 0.02930 0.01464 0.02724 0.00511 -0.02070 163 4ZZ 0.00493 -0.01411 -0.03315 -0.03225 0.00831 164 4XY 0.00372 0.00564 -0.02306 0.02726 -0.00976 165 4XZ -0.00278 -0.02341 0.03898 -0.00303 -0.02643 166 4YZ -0.00186 0.00221 -0.01519 0.03848 0.00305 167 19 H 1S -0.16877 0.03086 -0.06259 0.11396 -0.10538 168 2S 0.00132 -0.09694 0.06878 -0.10633 0.10829 169 20 H 1S 0.00000 0.00000 -0.06163 0.07076 0.00000 170 2S 0.00000 0.00000 0.27565 -0.01036 0.00000 171 21 H 1S 0.00000 0.00000 0.12771 -0.12313 0.00000 172 2S 0.00000 0.00000 -0.10853 0.09018 0.00000 173 22 H 1S 0.16877 -0.03087 -0.06259 0.11396 0.10538 174 2S -0.00132 0.09694 0.06878 -0.10633 -0.10829 175 23 O 1S -0.01223 0.00635 0.00051 0.01107 -0.01039 176 2S -0.03032 0.09799 0.11152 0.00572 -0.01329 177 2PX -0.07634 0.09563 0.08209 0.09352 -0.05392 178 2PY -0.11060 0.04195 -0.01044 0.14358 0.00128 179 2PZ -0.12314 0.12515 0.11507 0.06761 -0.08341 180 3S 0.52673 -0.47612 -0.41461 -0.41715 0.51116 181 3PX 0.21078 -0.09114 -0.21005 -0.26131 0.28159 182 3PY 0.03844 -0.09307 0.07252 -0.08306 0.09542 183 3PZ 0.04040 -0.05311 0.02264 -0.04193 -0.13018 184 4XX 0.03061 0.03148 -0.01387 -0.02804 0.02786 185 4YY -0.03183 0.02691 0.04180 0.00710 0.00411 186 4ZZ -0.01899 0.02254 0.04852 0.01483 -0.04158 187 4XY -0.02054 0.00838 0.01452 -0.00862 0.01900 188 4XZ -0.00158 0.00148 -0.01474 0.01203 -0.00623 189 4YZ 0.01357 0.00012 0.01826 -0.00053 -0.02357 86 87 88 89 90 V V V V V Eigenvalues -- 0.75259 0.79419 0.80298 0.81774 0.82567 1 1 C 1S 0.00903 -0.00316 0.00190 -0.01215 0.00423 2 2S -0.08784 0.03731 0.05214 -0.07599 0.04140 3 2PX -0.14810 -0.49696 0.07116 -0.12726 0.00591 4 2PY 0.03094 -0.09132 -0.06285 -0.20802 0.13145 5 2PZ 0.29328 -0.07307 0.04207 -0.03587 -0.26342 6 3S -0.27555 -0.09792 0.13768 0.19706 -0.51866 7 3PX 0.58844 2.41723 -0.11960 0.11232 -0.27089 8 3PY -0.48728 0.33323 0.29035 0.58415 -0.54320 9 3PZ -0.69181 0.53397 0.02794 0.44521 1.17561 10 4XX 0.00630 0.01176 0.02045 0.01257 -0.00083 11 4YY 0.00715 -0.00965 -0.01335 0.00858 0.01332 12 4ZZ -0.03472 0.00401 0.01462 -0.03643 -0.01721 13 4XY -0.02552 0.01990 0.00117 0.01212 0.00006 14 4XZ -0.01632 -0.02001 0.02681 0.01117 0.01368 15 4YZ -0.00789 -0.00179 0.00429 0.01665 0.00038 16 2 C 1S 0.00369 -0.01234 0.01001 0.01320 -0.01072 17 2S -0.26718 0.07339 0.03615 -0.21392 0.05264 18 2PX -0.16884 0.19247 -0.17288 0.02258 -0.00743 19 2PY 0.03852 0.08941 0.05568 0.07499 -0.39304 20 2PZ 0.14192 0.05905 -0.09966 -0.06580 0.17209 21 3S 0.76344 -0.33528 -0.07677 -0.01104 0.90351 22 3PX 0.24094 -0.93562 0.22222 -0.07739 0.04649 23 3PY -0.10271 -0.02750 -0.07234 -0.04276 1.95785 24 3PZ -0.50041 0.06144 0.23212 0.37350 -0.86284 25 4XX -0.00904 0.01624 -0.01858 -0.01012 -0.01646 26 4YY -0.02995 -0.01654 0.00866 -0.02154 0.08193 27 4ZZ 0.02027 -0.00788 0.01514 0.00318 -0.03096 28 4XY -0.03029 -0.00460 -0.02263 0.00307 0.00190 29 4XZ 0.05920 -0.00200 0.01281 -0.01839 -0.00446 30 4YZ 0.01047 0.00546 -0.02693 -0.07238 -0.01652 31 3 C 1S 0.00369 0.01234 0.01001 0.01320 0.01072 32 2S -0.26718 -0.07339 0.03615 -0.21392 -0.05264 33 2PX -0.16884 -0.19247 -0.17288 0.02258 0.00743 34 2PY -0.03855 0.08942 -0.05566 -0.07498 -0.39300 35 2PZ 0.14191 -0.05903 -0.09967 -0.06581 -0.17218 36 3S 0.76344 0.33528 -0.07677 -0.01105 -0.90351 37 3PX 0.24094 0.93563 0.22221 -0.07739 -0.04650 38 3PY 0.10283 -0.02748 0.07229 0.04269 1.95765 39 3PZ -0.50038 -0.06144 0.23213 0.37351 0.86328 40 4XX -0.00904 -0.01624 -0.01858 -0.01012 0.01646 41 4YY -0.02994 0.01654 0.00865 -0.02157 -0.08192 42 4ZZ 0.02027 0.00789 0.01515 0.00321 0.03096 43 4XY 0.03027 -0.00460 0.02262 -0.00307 0.00190 44 4XZ 0.05921 0.00200 0.01282 -0.01839 0.00446 45 4YZ -0.01049 0.00546 0.02693 0.07237 -0.01655 46 4 C 1S 0.00903 0.00316 0.00190 -0.01215 -0.00423 47 2S -0.08784 -0.03731 0.05214 -0.07599 -0.04140 48 2PX -0.14810 0.49696 0.07115 -0.12726 -0.00591 49 2PY -0.03101 -0.09134 0.06285 0.20803 0.13139 50 2PZ 0.29327 0.07305 0.04209 -0.03582 0.26345 51 3S -0.27555 0.09792 0.13768 0.19706 0.51866 52 3PX 0.58844 -2.41723 -0.11957 0.11233 0.27089 53 3PY 0.48743 0.33334 -0.29036 -0.58425 -0.54293 54 3PZ -0.69170 -0.53389 0.02788 0.44506 -1.17574 55 4XX 0.00630 -0.01176 0.02045 0.01257 0.00083 56 4YY 0.00715 0.00965 -0.01335 0.00859 -0.01332 57 4ZZ -0.03472 -0.00401 0.01462 -0.03643 0.01721 58 4XY 0.02553 0.01990 -0.00118 -0.01212 0.00006 59 4XZ -0.01631 0.02001 0.02681 0.01117 -0.01368 60 4YZ 0.00790 -0.00179 -0.00430 -0.01663 0.00037 61 5 C 1S -0.01537 0.00023 0.00319 -0.01360 -0.01314 62 2S -0.05393 -0.03960 0.07575 -0.16194 0.11411 63 2PX 0.06667 0.18024 0.05237 -0.00083 -0.22528 64 2PY 0.14953 -0.29632 0.00707 -0.00892 0.11889 65 2PZ 0.19434 -0.18794 0.06486 -0.00078 -0.36278 66 3S -0.20907 0.38206 -0.15841 0.44934 -0.41696 67 3PX -0.02435 -0.93807 -0.15938 0.22805 0.99885 68 3PY -0.27522 1.25067 -0.03136 0.28895 -0.52962 69 3PZ -0.48324 1.01597 -0.18424 -0.11047 0.84956 70 4XX -0.01467 0.03667 -0.00074 -0.03216 0.02467 71 4YY -0.00750 -0.02696 0.00196 0.00825 0.01605 72 4ZZ -0.00726 -0.00378 0.01606 -0.01517 -0.04550 73 4XY 0.01598 -0.00960 0.01447 0.00182 0.00434 74 4XZ 0.01818 -0.01690 0.00375 -0.03141 0.03144 75 4YZ 0.04378 0.00253 0.03326 -0.02552 0.01487 76 6 C 1S -0.01537 -0.00023 0.00319 -0.01360 0.01314 77 2S -0.05393 0.03960 0.07575 -0.16194 -0.11410 78 2PX 0.06667 -0.18024 0.05237 -0.00082 0.22528 79 2PY -0.14957 -0.29636 -0.00708 0.00892 0.11881 80 2PZ 0.19430 0.18787 0.06485 -0.00078 0.36281 81 3S -0.20907 -0.38206 -0.15840 0.44935 0.41696 82 3PX -0.02434 0.93807 -0.15940 0.22803 -0.99885 83 3PY 0.27533 1.25090 0.03139 -0.28893 -0.52942 84 3PZ -0.48318 -1.01569 -0.18422 -0.11054 -0.84968 85 4XX -0.01467 -0.03667 -0.00074 -0.03216 -0.02467 86 4YY -0.00748 0.02696 0.00197 0.00824 -0.01606 87 4ZZ -0.00728 0.00378 0.01604 -0.01516 0.04551 88 4XY -0.01599 -0.00961 -0.01447 -0.00181 0.00435 89 4XZ 0.01817 0.01690 0.00375 -0.03141 -0.03144 90 4YZ -0.04378 0.00254 -0.03327 0.02553 0.01485 91 7 H 1S -0.01415 -0.05689 -0.03787 -0.09719 0.06399 92 2S -0.26807 0.22325 0.23004 0.27752 -0.29688 93 8 H 1S 0.05640 -0.07845 0.15305 0.25633 -0.05914 94 2S 0.09259 0.04479 -0.24619 -0.49563 0.98861 95 9 H 1S 0.05641 0.07845 0.15305 0.25633 0.05914 96 2S 0.09259 -0.04479 -0.24618 -0.49564 -0.98860 97 10 H 1S -0.01415 0.05689 -0.03787 -0.09720 -0.06399 98 2S -0.26807 -0.22325 0.23004 0.27752 0.29687 99 11 H 1S -0.24989 -0.05739 -0.01763 -0.04945 -0.29859 100 2S -0.11613 0.28659 -0.02128 -0.27399 0.83044 101 12 H 1S -0.00564 -0.06834 0.11365 -0.26442 -0.13744 102 2S 0.09377 0.15237 0.10043 -0.05195 0.65699 103 13 H 1S -0.24989 0.05739 -0.01763 -0.04945 0.29859 104 2S -0.11613 -0.28659 -0.02128 -0.27400 -0.83043 105 14 H 1S -0.00563 0.06834 0.11365 -0.26442 0.13744 106 2S 0.09377 -0.15236 0.10043 -0.05196 -0.65699 107 15 C 1S -0.02065 -0.00470 -0.01679 -0.00239 -0.03287 108 2S -0.36448 -0.05674 0.06981 0.06858 0.21487 109 2PX 0.13030 0.21054 0.17272 -0.20612 0.06148 110 2PY 0.16716 0.28265 0.08591 -0.04244 0.16323 111 2PZ -0.22226 0.10401 -0.03304 0.01707 -0.32787 112 3S 0.76426 0.07637 -0.16303 0.00117 -0.34331 113 3PX -0.39899 -1.12689 -0.37431 0.33030 -0.48025 114 3PY -0.14657 -1.84644 -0.01070 0.24848 -0.79973 115 3PZ 0.56581 -0.84421 -0.02357 -0.28852 1.06612 116 4XX 0.02716 -0.03416 -0.00813 0.00365 0.00735 117 4YY -0.07082 0.02427 0.02246 0.03903 0.02420 118 4ZZ -0.01003 -0.00033 -0.03402 -0.03554 -0.03224 119 4XY -0.01732 -0.02239 0.02500 -0.05390 -0.00583 120 4XZ -0.01167 -0.03233 0.02508 0.01399 -0.00587 121 4YZ 0.00192 -0.00395 0.02198 0.09086 0.01509 122 16 O 1S 0.01380 0.00096 -0.00131 0.00807 0.00275 123 2S -0.14962 -0.07769 0.20022 -0.03827 -0.00494 124 2PX 0.11848 -0.01209 -0.25332 -0.00108 0.00263 125 2PY -0.11153 -0.03404 -0.00767 -0.17862 0.02342 126 2PZ 0.02983 -0.04390 0.06602 -0.00822 0.03558 127 3S -0.30986 0.05583 -0.43334 0.06551 -0.14610 128 3PX -0.25915 0.04937 0.06977 -0.04298 -0.09089 129 3PY 0.27060 0.16767 0.01880 0.17280 0.05682 130 3PZ -0.01602 0.10755 -0.11132 -0.07332 -0.07558 131 4XX -0.09194 -0.00486 0.02417 0.03663 -0.00547 132 4YY -0.04329 -0.04175 0.07691 -0.05718 -0.01298 133 4ZZ -0.00783 -0.02314 0.07146 -0.00956 0.01389 134 4XY -0.01925 0.03395 -0.00783 0.04759 0.01331 135 4XZ 0.02331 0.03375 0.00323 -0.03611 -0.01662 136 4YZ 0.00826 -0.00217 -0.00837 -0.00358 -0.00038 137 17 C 1S -0.00771 0.00000 0.06865 -0.00910 0.00000 138 2S -0.43963 0.00000 -0.10388 0.27390 0.00000 139 2PX -0.00584 0.00000 -0.09959 -0.33758 0.00000 140 2PY 0.00000 0.06193 0.00003 0.00004 0.05020 141 2PZ 0.02494 0.00000 -0.28476 -0.33316 0.00001 142 3S 0.94769 0.00000 -0.06290 -0.34844 0.00000 143 3PX -0.30677 0.00001 0.65454 1.12851 -0.00001 144 3PY -0.00001 -0.08803 -0.00007 -0.00006 -0.10861 145 3PZ 0.07190 -0.00001 0.62235 0.55239 -0.00002 146 4XX 0.03340 0.00000 0.12012 -0.08634 0.00000 147 4YY -0.02004 0.00000 -0.01717 0.10283 0.00000 148 4ZZ -0.05872 0.00000 -0.02406 0.03122 0.00000 149 4XY 0.00000 -0.00286 0.00000 0.00000 0.00459 150 4XZ -0.04121 0.00000 0.03973 0.01654 0.00000 151 4YZ 0.00001 -0.01151 0.00000 0.00001 0.00410 152 18 C 1S -0.02065 0.00469 -0.01679 -0.00239 0.03287 153 2S -0.36448 0.05675 0.06981 0.06858 -0.21487 154 2PX 0.13030 -0.21054 0.17273 -0.20612 -0.06148 155 2PY -0.16710 0.28268 -0.08590 0.04244 0.16315 156 2PZ -0.22230 -0.10394 -0.03305 0.01708 0.32791 157 3S 0.76425 -0.07637 -0.16303 0.00118 0.34331 158 3PX -0.39899 1.12689 -0.37432 0.33030 0.48025 159 3PY 0.14644 -1.84663 0.01072 -0.24842 -0.79949 160 3PZ 0.56584 0.84379 -0.02358 -0.28859 -1.06630 161 4XX 0.02716 0.03416 -0.00813 0.00365 -0.00735 162 4YY -0.07082 -0.02427 0.02247 0.03906 -0.02421 163 4ZZ -0.01004 0.00033 -0.03403 -0.03557 0.03225 164 4XY 0.01732 -0.02240 -0.02500 0.05389 -0.00583 165 4XZ -0.01167 0.03233 0.02507 0.01400 0.00587 166 4YZ -0.00193 -0.00396 -0.02197 -0.09084 0.01507 167 19 H 1S -0.14972 0.06438 -0.23977 -0.36799 -0.27599 168 2S 0.11900 -0.09155 0.19838 0.16715 1.02670 169 20 H 1S -0.26369 0.00000 0.22556 0.09377 0.00000 170 2S -0.01342 0.00000 -0.33894 -0.46620 0.00000 171 21 H 1S -0.08883 0.00000 0.78629 -0.30246 0.00000 172 2S -0.48908 0.00000 -0.05980 1.19407 -0.00001 173 22 H 1S -0.14972 -0.06438 -0.23977 -0.36799 0.27599 174 2S 0.11900 0.09155 0.19838 0.16714 -1.02670 175 23 O 1S 0.01380 -0.00096 -0.00131 0.00807 -0.00275 176 2S -0.14962 0.07769 0.20022 -0.03827 0.00494 177 2PX 0.11848 0.01209 -0.25332 -0.00108 -0.00263 178 2PY 0.11152 -0.03405 0.00766 0.17863 0.02342 179 2PZ 0.02985 0.04389 0.06602 -0.00818 -0.03558 180 3S -0.30986 -0.05583 -0.43334 0.06551 0.14610 181 3PX -0.25914 -0.04937 0.06977 -0.04298 0.09089 182 3PY -0.27060 0.16769 -0.01877 -0.17279 0.05681 183 3PZ -0.01608 -0.10752 -0.11133 -0.07336 0.07559 184 4XX -0.09194 0.00486 0.02417 0.03663 0.00547 185 4YY -0.04329 0.04175 0.07690 -0.05718 0.01298 186 4ZZ -0.00783 0.02314 0.07147 -0.00956 -0.01389 187 4XY 0.01925 0.03395 0.00783 -0.04758 0.01330 188 4XZ 0.02332 -0.03375 0.00323 -0.03612 0.01662 189 4YZ -0.00827 -0.00217 0.00837 0.00356 -0.00037 91 92 93 94 95 V V V V V Eigenvalues -- 0.83885 0.84188 0.85425 0.85602 0.85728 1 1 C 1S -0.00873 -0.01308 -0.00874 0.01060 0.03126 2 2S -0.03386 0.02362 0.00690 0.06173 -0.30488 3 2PX 0.02274 0.02733 -0.03231 0.01070 -0.08204 4 2PY -0.19051 -0.33699 -0.10631 0.28181 0.43411 5 2PZ 0.02464 -0.27765 0.17723 -0.15056 -0.08388 6 3S 0.10871 1.11264 0.18133 0.09233 0.41363 7 3PX -0.13292 -0.35817 0.04643 0.05483 0.44733 8 3PY 0.68968 1.63543 0.57784 -0.81894 -1.09916 9 3PZ -0.16893 2.25306 -0.89606 0.51405 -0.08555 10 4XX -0.01927 -0.02972 -0.03761 0.05060 -0.03791 11 4YY 0.02361 -0.01583 0.00288 -0.03440 0.08641 12 4ZZ -0.00692 0.06978 0.03174 0.00538 -0.06847 13 4XY 0.00768 -0.00136 -0.00735 -0.02407 0.00522 14 4XZ -0.00954 0.00361 0.01314 -0.01908 -0.01328 15 4YZ -0.01457 0.05117 -0.04606 0.03506 0.02004 16 2 C 1S 0.01666 0.02331 0.00371 0.02023 0.02233 17 2S -0.25515 0.09331 -0.24722 0.10898 -0.27939 18 2PX -0.03097 0.05866 -0.05777 0.11535 0.00715 19 2PY 0.20787 0.03007 0.18735 -0.01314 -0.04476 20 2PZ -0.18469 -0.63609 -0.06072 -0.17429 -0.29037 21 3S 0.68902 -1.75274 1.02843 -0.46663 0.65089 22 3PX 0.01017 -0.28756 0.01482 -0.13944 -0.15246 23 3PY -0.65299 0.16945 -0.78168 0.37860 -0.19620 24 3PZ 0.65201 3.47242 0.21574 0.24659 0.42632 25 4XX -0.01781 -0.00710 0.00713 -0.01262 -0.02403 26 4YY -0.00452 -0.00254 0.00337 -0.00690 -0.00562 27 4ZZ -0.00557 -0.01485 -0.04067 0.05955 0.00560 28 4XY 0.00981 0.00121 -0.01104 0.01413 0.00116 29 4XZ -0.01285 -0.00855 -0.01389 0.00988 -0.00572 30 4YZ -0.05330 -0.00872 0.04091 -0.06194 -0.04271 31 3 C 1S 0.01666 -0.02331 0.00371 0.02023 -0.02233 32 2S -0.25515 -0.09331 -0.24722 0.10900 0.27939 33 2PX -0.03097 -0.05866 -0.05777 0.11535 -0.00715 34 2PY -0.20783 0.02993 -0.18734 0.01318 -0.04483 35 2PZ -0.18473 0.63610 -0.06076 -0.17427 0.29037 36 3S 0.68904 1.75273 1.02843 -0.46665 -0.65087 37 3PX 0.01017 0.28756 0.01482 -0.13943 0.15247 38 3PY 0.65284 0.17024 0.78164 -0.37866 -0.19609 39 3PZ 0.65213 -3.47239 0.21590 0.24648 -0.42638 40 4XX -0.01781 0.00710 0.00713 -0.01261 0.02403 41 4YY -0.00454 0.00254 0.00338 -0.00692 0.00563 42 4ZZ -0.00555 0.01484 -0.04068 0.05958 -0.00562 43 4XY -0.00981 0.00121 0.01104 -0.01413 0.00116 44 4XZ -0.01285 0.00855 -0.01389 0.00988 0.00572 45 4YZ 0.05330 -0.00873 -0.04090 0.06192 -0.04271 46 4 C 1S -0.00873 0.01308 -0.00874 0.01060 -0.03126 47 2S -0.03386 -0.02362 0.00690 0.06175 0.30488 48 2PX 0.02274 -0.02733 -0.03231 0.01070 0.08204 49 2PY 0.19050 -0.33705 0.10627 -0.28175 0.43411 50 2PZ 0.02469 0.27758 0.17725 -0.15062 0.08399 51 3S 0.10870 -1.11264 0.18132 0.09231 -0.41363 52 3PX -0.13292 0.35817 0.04643 0.05481 -0.44733 53 3PY -0.68963 1.63595 -0.57764 0.81878 -1.09922 54 3PZ -0.16910 -2.25269 -0.89621 0.51424 0.08527 55 4XX -0.01927 0.02972 -0.03761 0.05060 0.03790 56 4YY 0.02360 0.01581 0.00286 -0.03439 -0.08641 57 4ZZ -0.00691 -0.06976 0.03176 0.00537 0.06848 58 4XY -0.00768 -0.00136 0.00734 0.02407 0.00522 59 4XZ -0.00955 -0.00361 0.01314 -0.01908 0.01329 60 4YZ 0.01458 0.05119 0.04605 -0.03507 0.02000 61 5 C 1S -0.00246 0.00765 0.00812 -0.00991 -0.00137 62 2S -0.01232 -0.03642 -0.02287 0.44067 0.03717 63 2PX -0.13685 -0.15958 -0.19374 0.01500 0.26066 64 2PY -0.02495 0.13327 -0.00989 0.14423 0.03579 65 2PZ -0.31387 0.00850 -0.32549 -0.26458 0.25221 66 3S 0.05225 0.29505 -0.30720 -0.81094 -0.13026 67 3PX 0.43431 0.76037 0.50698 -0.38875 -0.80915 68 3PY 0.17689 -0.98097 -0.07257 -0.42633 0.12611 69 3PZ 0.52498 0.01259 0.53404 0.47466 -0.83179 70 4XX 0.03151 -0.00824 0.04726 0.00457 0.00439 71 4YY 0.01001 0.01216 -0.02196 0.05385 0.00437 72 4ZZ -0.04753 0.00968 -0.03228 0.00424 -0.00643 73 4XY 0.03341 0.00982 0.06644 -0.06706 -0.02776 74 4XZ 0.00802 -0.01914 0.05693 0.00862 0.00768 75 4YZ 0.01506 -0.01217 0.03179 0.10167 0.00638 76 6 C 1S -0.00246 -0.00765 0.00812 -0.00991 0.00137 77 2S -0.01232 0.03642 -0.02287 0.44067 -0.03719 78 2PX -0.13685 0.15958 -0.19374 0.01499 -0.26066 79 2PY 0.02503 0.13328 0.00997 -0.14416 0.03586 80 2PZ -0.31387 -0.00846 -0.32548 -0.26463 -0.25219 81 3S 0.05225 -0.29505 -0.30720 -0.81094 0.13030 82 3PX 0.43431 -0.76038 0.50698 -0.38871 0.80916 83 3PY -0.17702 -0.98097 0.07245 0.42623 0.12590 84 3PZ 0.52494 -0.01282 0.53405 0.47480 0.83179 85 4XX 0.03151 0.00823 0.04726 0.00457 -0.00440 86 4YY 0.01001 -0.01216 -0.02194 0.05389 -0.00438 87 4ZZ -0.04753 -0.00969 -0.03229 0.00420 0.00644 88 4XY -0.03341 0.00982 -0.06645 0.06706 -0.02776 89 4XZ 0.00801 0.01914 0.05692 0.00864 -0.00769 90 4YZ -0.01505 -0.01217 -0.03179 -0.10165 0.00638 91 7 H 1S -0.01063 -0.13019 0.00638 0.01794 0.35984 92 2S 0.32366 0.81102 0.31118 -0.37259 -1.17268 93 8 H 1S 0.12240 0.25166 -0.16441 0.30587 0.23097 94 2S -0.86552 -1.46426 -0.37455 -0.22271 -0.61495 95 9 H 1S 0.12240 -0.25166 -0.16441 0.30586 -0.23098 96 2S -0.86550 1.46427 -0.37454 -0.22268 0.61496 97 10 H 1S -0.01063 0.13019 0.00638 0.01792 -0.35984 98 2S 0.32365 -0.81103 0.31118 -0.37254 1.17269 99 11 H 1S -0.16919 0.00230 -0.14194 -0.26832 -0.00397 100 2S 0.42343 0.01035 0.55164 0.84607 -0.41999 101 12 H 1S 0.09219 0.01112 0.40033 0.00236 0.02211 102 2S -0.55968 0.10996 -0.76535 0.27479 -0.68151 103 13 H 1S -0.16919 -0.00229 -0.14194 -0.26832 0.00398 104 2S 0.42343 -0.01036 0.55164 0.84609 0.41994 105 14 H 1S 0.09219 -0.01112 0.40033 0.00236 -0.02211 106 2S -0.55968 -0.10995 -0.76535 0.27483 0.68150 107 15 C 1S -0.00669 -0.00293 0.00163 -0.00161 -0.00086 108 2S 0.22622 -0.07353 0.07746 0.20470 0.14317 109 2PX -0.12609 0.12508 0.11470 0.15341 0.01497 110 2PY 0.05574 0.11621 0.06212 0.06251 0.20652 111 2PZ -0.16097 -0.05412 0.06972 -0.28644 -0.01936 112 3S -0.70592 0.69446 -0.40797 -0.21803 -0.43857 113 3PX 0.16051 -0.83044 -0.41817 0.02066 -0.33821 114 3PY -0.16063 -1.01087 -0.10287 -0.29012 -0.50349 115 3PZ 0.25835 0.41851 -0.16881 0.66079 -0.32181 116 4XX 0.00494 -0.01203 0.01373 -0.00102 0.02377 117 4YY 0.02831 0.00906 -0.00758 0.00680 0.01890 118 4ZZ -0.02803 0.02478 -0.00171 0.03675 -0.03239 119 4XY -0.02278 -0.02125 0.00256 0.02455 0.01426 120 4XZ 0.00746 0.01166 0.00615 -0.00441 -0.00663 121 4YZ 0.01112 -0.01006 -0.04025 0.04856 0.02519 122 16 O 1S 0.00233 0.00165 -0.00047 -0.00333 0.00034 123 2S -0.02370 0.02943 0.03248 0.00915 -0.03254 124 2PX -0.03685 0.01926 0.08214 0.05796 0.02414 125 2PY -0.02723 0.05314 0.11463 -0.02705 0.00824 126 2PZ -0.07878 -0.02649 0.08396 -0.01001 0.10014 127 3S 0.10489 -0.31649 -0.04912 -0.02060 0.09607 128 3PX 0.16803 -0.11601 -0.18389 -0.02243 0.01038 129 3PY 0.06151 0.03853 -0.10575 0.06484 0.04274 130 3PZ 0.11811 0.06871 -0.11828 -0.05793 -0.04666 131 4XX 0.00192 -0.00453 0.01122 0.00630 -0.00451 132 4YY -0.03747 -0.00617 0.01790 0.00542 -0.02378 133 4ZZ 0.02597 0.02939 0.00504 -0.02117 0.00048 134 4XY -0.01733 0.01303 0.01290 0.01247 -0.00149 135 4XZ -0.02923 0.01388 -0.00628 0.02805 -0.01606 136 4YZ -0.03281 -0.01247 0.01753 0.02226 -0.00061 137 17 C 1S -0.01174 0.00000 -0.00885 0.00641 0.00000 138 2S 0.13010 0.00000 0.17475 -0.17756 0.00000 139 2PX 0.37682 0.00000 -0.42387 -0.01427 0.00000 140 2PY -0.00006 0.03166 0.00004 0.00001 0.01574 141 2PZ 0.52335 0.00000 -0.32431 -0.09245 0.00000 142 3S -0.15895 0.00000 -0.48914 0.41440 -0.00001 143 3PX -0.72642 0.00000 0.86070 -0.26811 0.00001 144 3PY 0.00013 -0.10660 -0.00011 -0.00001 -0.02076 145 3PZ -1.19956 -0.00001 0.94001 0.07106 -0.00001 146 4XX 0.07193 0.00000 -0.05891 -0.04628 0.00000 147 4YY 0.04133 0.00000 -0.00559 -0.03446 0.00000 148 4ZZ -0.10449 0.00000 0.05721 0.07117 0.00000 149 4XY 0.00000 0.00382 0.00000 0.00000 0.00262 150 4XZ 0.03502 0.00000 -0.01966 -0.01593 0.00000 151 4YZ 0.00002 0.02059 -0.00001 -0.00001 0.00276 152 18 C 1S -0.00669 0.00293 0.00163 -0.00161 0.00086 153 2S 0.22622 0.07353 0.07746 0.20470 -0.14318 154 2PX -0.12609 -0.12508 0.11470 0.15341 -0.01498 155 2PY -0.05571 0.11620 -0.06213 -0.06244 0.20652 156 2PZ -0.16098 0.05414 0.06971 -0.28645 0.01942 157 3S -0.70593 -0.69446 -0.40797 -0.21801 0.43858 158 3PX 0.16052 0.83044 -0.41817 0.02068 0.33822 159 3PY 0.16056 -1.01078 0.10290 0.28995 -0.50357 160 3PZ 0.25838 -0.41874 -0.16878 0.66087 0.32167 161 4XX 0.00494 0.01203 0.01373 -0.00102 -0.02377 162 4YY 0.02831 -0.00906 -0.00759 0.00682 -0.01891 163 4ZZ -0.02803 -0.02479 -0.00170 0.03673 0.03240 164 4XY 0.02278 -0.02124 -0.00256 -0.02455 0.01426 165 4XZ 0.00746 -0.01166 0.00615 -0.00442 0.00663 166 4YZ -0.01111 -0.01005 0.04025 -0.04857 0.02518 167 19 H 1S -0.08254 0.02074 0.04481 -0.01042 -0.21481 168 2S 0.44625 0.18238 -0.09888 0.51509 0.25924 169 20 H 1S -0.47514 0.00000 0.15358 0.29649 -0.00001 170 2S 1.30986 0.00000 -0.76029 -0.46203 0.00001 171 21 H 1S 0.28070 0.00000 -0.33325 -0.21131 0.00001 172 2S -0.93889 0.00000 1.11733 -0.04210 0.00000 173 22 H 1S -0.08254 -0.02074 0.04481 -0.01041 0.21481 174 2S 0.44625 -0.18238 -0.09888 0.51508 -0.25926 175 23 O 1S 0.00233 -0.00165 -0.00047 -0.00333 -0.00034 176 2S -0.02370 -0.02943 0.03248 0.00915 0.03254 177 2PX -0.03685 -0.01926 0.08214 0.05796 -0.02414 178 2PY 0.02725 0.05313 -0.11465 0.02705 0.00826 179 2PZ -0.07877 0.02650 0.08393 -0.01001 -0.10014 180 3S 0.10489 0.31649 -0.04912 -0.02060 -0.09607 181 3PX 0.16803 0.11601 -0.18389 -0.02243 -0.01037 182 3PY -0.06153 0.03855 0.10578 -0.06483 0.04273 183 3PZ 0.11810 -0.06870 -0.11825 -0.05794 0.04668 184 4XX 0.00192 0.00453 0.01122 0.00630 0.00451 185 4YY -0.03749 0.00617 0.01791 0.00543 0.02378 186 4ZZ 0.02598 -0.02939 0.00503 -0.02118 -0.00048 187 4XY 0.01734 0.01303 -0.01290 -0.01248 -0.00149 188 4XZ -0.02923 -0.01388 -0.00628 0.02805 0.01606 189 4YZ 0.03279 -0.01247 -0.01753 -0.02225 -0.00060 96 97 98 99 100 V V V V V Eigenvalues -- 0.87661 0.88861 0.88950 0.89936 0.91902 1 1 C 1S 0.02038 -0.00317 -0.00176 0.00557 -0.00855 2 2S -0.26397 -0.07893 0.12151 -0.21217 0.16041 3 2PX 0.07743 -0.07582 0.04887 0.01724 -0.03521 4 2PY 0.26799 -0.03991 -0.03980 0.10586 -0.20253 5 2PZ 0.04986 -0.08177 -0.13915 -0.10084 0.24845 6 3S 0.59248 -0.14897 -0.64804 0.16594 -0.55968 7 3PX 0.27695 0.00719 0.24573 0.00529 0.10516 8 3PY -0.74194 -0.19366 -0.47171 -0.52520 0.43076 9 3PZ 0.12659 0.62254 0.21026 0.29578 -2.02486 10 4XX -0.02300 0.02845 0.05780 -0.01311 0.07937 11 4YY 0.04330 -0.01303 -0.06730 0.03251 -0.02931 12 4ZZ -0.03192 -0.03854 0.01030 -0.05128 -0.05087 13 4XY 0.01894 0.00513 0.01779 0.00548 -0.00997 14 4XZ -0.01087 0.00906 -0.01801 0.00356 0.00486 15 4YZ 0.01314 0.03178 0.01171 -0.01193 0.05551 16 2 C 1S 0.00293 -0.00210 0.02026 -0.01384 0.00092 17 2S -0.06268 -0.10927 -0.22401 0.23027 -0.43792 18 2PX 0.05422 -0.01723 0.01199 0.00867 -0.00936 19 2PY 0.14761 -0.09986 -0.55738 -0.23968 0.24033 20 2PZ -0.17539 0.08035 0.01482 0.45028 -0.10237 21 3S 0.02199 -0.39597 1.79907 -0.95919 1.10683 22 3PX 0.05737 -0.10935 0.06028 0.02299 0.09068 23 3PY -0.34026 0.51482 1.95307 0.65937 -1.57863 24 3PZ 0.56547 -0.18606 -0.37073 -0.87267 -0.71707 25 4XX -0.00954 0.01334 -0.02647 0.06942 -0.03909 26 4YY -0.03274 -0.03233 0.10782 0.00017 -0.05340 27 4ZZ 0.02076 0.00698 -0.04634 -0.02638 0.02196 28 4XY 0.00393 0.02198 0.00115 -0.00104 0.00109 29 4XZ 0.02161 -0.06610 0.01506 0.00420 0.00095 30 4YZ -0.01843 -0.03798 0.00462 0.03499 -0.01180 31 3 C 1S -0.00293 -0.00210 -0.02026 -0.01384 -0.00092 32 2S 0.06268 -0.10929 0.22400 0.23027 0.43792 33 2PX -0.05422 -0.01723 -0.01199 0.00867 0.00936 34 2PY 0.14757 0.09988 -0.55737 0.23958 0.24030 35 2PZ 0.17543 0.08037 -0.01494 0.45034 0.10242 36 3S -0.02199 -0.39584 -1.79911 -0.95918 -1.10683 37 3PX -0.05737 -0.10935 -0.06029 0.02299 -0.09068 38 3PY -0.34014 -0.51492 1.95294 -0.65918 -1.57879 39 3PZ -0.56555 -0.18621 0.37115 -0.87282 0.71672 40 4XX 0.00954 0.01334 0.02647 0.06942 0.03909 41 4YY 0.03275 -0.03233 -0.10782 0.00018 0.05340 42 4ZZ -0.02077 0.00699 0.04634 -0.02639 -0.02197 43 4XY 0.00394 -0.02197 0.00115 0.00104 0.00109 44 4XZ -0.02161 -0.06610 -0.01507 0.00420 -0.00095 45 4YZ -0.01842 0.03797 0.00458 -0.03498 -0.01178 46 4 C 1S -0.02038 -0.00317 0.00176 0.00557 0.00855 47 2S 0.26397 -0.07892 -0.12152 -0.21217 -0.16041 48 2PX -0.07743 -0.07581 -0.04887 0.01724 0.03521 49 2PY 0.26800 0.03993 -0.03983 -0.10584 -0.20247 50 2PZ -0.04980 -0.08178 0.13913 -0.10086 -0.24849 51 3S -0.59248 -0.14902 0.64802 0.16594 0.55968 52 3PX -0.27695 0.00721 -0.24573 0.00529 -0.10517 53 3PY -0.74190 0.19356 -0.47164 0.52514 0.43029 54 3PZ -0.12675 0.62260 -0.21032 0.29590 2.02495 55 4XX 0.02300 0.02846 -0.05780 -0.01310 -0.07937 56 4YY -0.04330 -0.01302 0.06729 0.03251 0.02929 57 4ZZ 0.03193 -0.03855 -0.01030 -0.05128 0.05089 58 4XY 0.01894 -0.00513 0.01778 -0.00549 -0.00996 59 4XZ 0.01088 0.00906 0.01802 0.00356 -0.00487 60 4YZ 0.01312 -0.03177 0.01173 0.01195 0.05550 61 5 C 1S 0.01074 -0.01667 0.00457 0.00069 0.00131 62 2S -0.07694 -0.31662 -0.18275 -0.14518 -0.09202 63 2PX -0.21631 -0.05371 -0.01641 -0.18247 -0.12399 64 2PY 0.00600 0.03658 -0.12101 -0.08039 -0.14726 65 2PZ -0.53216 -0.25789 0.15566 -0.16947 -0.11785 66 3S 0.00296 0.75062 0.08400 0.49955 0.43379 67 3PX 0.53164 0.04958 -0.09189 0.21949 -0.22935 68 3PY 0.11843 0.14843 0.54498 0.19688 0.79900 69 3PZ 1.61123 0.31178 -0.38112 0.09650 -0.07062 70 4XX 0.01034 -0.01226 0.00737 0.00501 0.06971 71 4YY -0.00482 -0.01780 -0.02127 -0.00213 -0.01707 72 4ZZ -0.00845 -0.03093 -0.02059 -0.02143 -0.06101 73 4XY -0.00238 0.01810 0.02220 0.05610 0.03383 74 4XZ 0.03837 0.00163 0.05578 -0.01682 0.03457 75 4YZ 0.02525 0.08319 -0.01245 0.03498 0.01878 76 6 C 1S -0.01074 -0.01667 -0.00457 0.00069 -0.00131 77 2S 0.07694 -0.31663 0.18273 -0.14518 0.09202 78 2PX 0.21631 -0.05371 0.01641 -0.18247 0.12399 79 2PY 0.00588 -0.03652 -0.12098 0.08043 -0.14729 80 2PZ 0.53216 -0.25789 -0.15571 -0.16945 0.11781 81 3S -0.00296 0.75062 -0.08394 0.49955 -0.43379 82 3PX -0.53164 0.04957 0.09189 0.21949 0.22935 83 3PY 0.11880 -0.14854 0.54488 -0.19690 0.79898 84 3PZ -1.61121 0.31172 0.38127 0.09646 0.07081 85 4XX -0.01034 -0.01226 -0.00737 0.00501 -0.06971 86 4YY 0.00481 -0.01777 0.02127 -0.00212 0.01706 87 4ZZ 0.00846 -0.03097 0.02059 -0.02144 0.06102 88 4XY -0.00237 -0.01811 0.02222 -0.05610 0.03383 89 4XZ -0.03837 0.00163 -0.05578 -0.01683 -0.03456 90 4YZ 0.02525 -0.08319 -0.01246 -0.03497 0.01876 91 7 H 1S 0.20954 -0.15533 -0.15100 0.15450 -0.15689 92 2S -0.79848 -0.03346 0.20205 -0.56796 0.59376 93 8 H 1S 0.09290 0.16002 0.02591 -0.26993 0.27326 94 2S -0.50390 0.15095 0.57290 1.15237 -0.69892 95 9 H 1S -0.09290 0.16002 -0.02590 -0.26993 -0.27326 96 2S 0.50390 0.15099 -0.57289 1.15237 0.69892 97 10 H 1S -0.20954 -0.15534 0.15099 0.15450 0.15689 98 2S 0.79847 -0.03345 -0.20206 -0.56796 -0.59376 99 11 H 1S -0.06964 -0.36989 0.02845 -0.16351 -0.20059 100 2S 0.99360 0.35848 -0.34588 0.05401 0.01693 101 12 H 1S -0.25294 0.00957 -0.22313 0.16788 -0.25946 102 2S 0.98080 -0.44712 0.23666 -0.44698 0.51483 103 13 H 1S 0.06964 -0.36989 -0.02848 -0.16351 0.20059 104 2S -0.99360 0.35846 0.34591 0.05401 -0.01693 105 14 H 1S 0.25294 0.00956 0.22314 0.16788 0.25946 106 2S -0.98080 -0.44711 -0.23669 -0.44697 -0.51483 107 15 C 1S 0.01961 -0.00164 0.00479 -0.01027 -0.01047 108 2S -0.17434 -0.55636 -0.13600 0.14493 0.17738 109 2PX -0.00857 0.00807 0.00748 0.01271 -0.06350 110 2PY -0.11130 -0.19471 -0.05749 0.00256 -0.03625 111 2PZ 0.30894 0.39518 0.44971 -0.21133 -0.12372 112 3S 0.04210 1.44153 -0.00513 -0.20205 -0.18022 113 3PX 0.07975 0.21742 -0.32316 0.15479 1.05886 114 3PY 0.42948 0.46864 0.46900 -0.02664 0.49022 115 3PZ -1.20726 -0.83499 -1.53863 0.25124 0.15976 116 4XX -0.03391 -0.07484 0.00497 -0.02747 0.06371 117 4YY -0.01634 -0.04042 -0.01514 0.04686 0.00447 118 4ZZ 0.02744 0.03105 -0.01789 -0.01736 -0.05847 119 4XY 0.01321 0.02970 -0.01198 -0.05961 -0.00875 120 4XZ 0.01178 0.00472 -0.00737 0.04876 0.01045 121 4YZ -0.00773 -0.00519 -0.02872 0.05019 0.01280 122 16 O 1S -0.00608 -0.00890 0.00123 0.00142 0.00192 123 2S 0.07459 -0.02462 -0.03073 0.09348 -0.13441 124 2PX 0.02318 -0.09779 0.07296 -0.07003 0.04651 125 2PY 0.02906 -0.02811 -0.02656 -0.09666 -0.15162 126 2PZ -0.00926 -0.02574 0.17220 0.09205 0.18212 127 3S 0.02016 0.12250 0.07806 -0.06681 0.46806 128 3PX 0.12699 0.18801 -0.03888 0.14945 0.01393 129 3PY -0.07150 -0.08421 -0.00462 0.06642 0.14374 130 3PZ 0.07133 0.10719 0.01305 -0.11297 -0.29944 131 4XX 0.01900 -0.03088 -0.00694 0.04364 -0.02994 132 4YY 0.02460 0.02411 -0.00697 0.00059 -0.02345 133 4ZZ 0.01067 -0.03217 -0.01363 0.03900 -0.05814 134 4XY -0.01868 0.00122 -0.01421 0.04428 0.00473 135 4XZ 0.00397 0.03330 -0.00486 -0.01702 -0.01927 136 4YZ -0.00364 0.01333 -0.01359 -0.02510 0.01001 137 17 C 1S 0.00000 0.00914 0.00000 0.02352 0.00000 138 2S 0.00000 -0.13370 0.00000 0.24468 0.00000 139 2PX 0.00000 0.16156 0.00001 0.11154 0.00000 140 2PY -0.04063 0.00000 -0.02001 -0.00001 0.02278 141 2PZ 0.00000 -0.00665 0.00000 0.05736 0.00000 142 3S 0.00000 0.33864 0.00001 -0.37664 0.00000 143 3PX 0.00000 -0.33189 -0.00001 -0.20965 0.00000 144 3PY 0.14751 -0.00001 -0.00038 0.00003 0.05302 145 3PZ 0.00002 0.04213 0.00000 -0.30232 0.00001 146 4XX 0.00000 0.00756 0.00000 -0.00911 0.00000 147 4YY 0.00000 -0.02838 0.00000 0.06599 0.00001 148 4ZZ 0.00000 0.02122 0.00000 0.01704 -0.00001 149 4XY -0.00317 0.00000 0.00186 0.00000 0.01347 150 4XZ 0.00000 -0.03629 0.00000 0.01268 0.00000 151 4YZ 0.00984 -0.00001 -0.00708 0.00001 -0.05383 152 18 C 1S -0.01961 -0.00164 -0.00479 -0.01026 0.01047 153 2S 0.17434 -0.55637 0.13596 0.14492 -0.17738 154 2PX 0.00858 0.00807 -0.00748 0.01271 0.06350 155 2PY -0.11123 0.19462 -0.05737 -0.00251 -0.03628 156 2PZ -0.30897 0.39525 -0.44969 -0.21133 0.12371 157 3S -0.04210 1.44153 0.00524 -0.20205 0.18022 158 3PX -0.07975 0.21739 0.32318 0.15479 -1.05886 159 3PY 0.42920 -0.46849 0.46861 0.02658 0.49026 160 3PZ 1.20736 -0.83521 1.53868 0.25124 -0.15965 161 4XX 0.03391 -0.07483 -0.00497 -0.02747 -0.06371 162 4YY 0.01635 -0.04043 0.01515 0.04688 -0.00447 163 4ZZ -0.02745 0.03105 0.01788 -0.01738 0.05848 164 4XY 0.01321 -0.02970 -0.01198 0.05960 -0.00874 165 4XZ -0.01178 0.00471 0.00737 0.04877 -0.01045 166 4YZ -0.00772 0.00517 -0.02872 -0.05017 0.01278 167 19 H 1S 0.26781 0.24481 0.04230 -0.30794 -0.31053 168 2S -1.01711 -1.15452 -1.04422 0.49044 0.40718 169 20 H 1S 0.00000 0.08953 0.00000 0.09664 0.00000 170 2S 0.00000 -0.16854 0.00000 0.26362 0.00000 171 21 H 1S 0.00000 0.15101 0.00001 0.04377 0.00000 172 2S 0.00000 -0.33370 -0.00001 -0.06415 0.00000 173 22 H 1S -0.26781 0.24482 -0.04229 -0.30794 0.31053 174 2S 1.01711 -1.15460 1.04414 0.49043 -0.40718 175 23 O 1S 0.00608 -0.00890 -0.00123 0.00142 -0.00192 176 2S -0.07459 -0.02462 0.03073 0.09348 0.13441 177 2PX -0.02318 -0.09778 -0.07297 -0.07002 -0.04651 178 2PY 0.02906 0.02812 -0.02652 0.09664 -0.15158 179 2PZ 0.00926 -0.02572 -0.17221 0.09208 -0.18215 180 3S -0.02016 0.12251 -0.07805 -0.06681 -0.46806 181 3PX -0.12699 0.18801 0.03890 0.14945 -0.01393 182 3PY -0.07149 0.08419 -0.00462 -0.06639 0.14367 183 3PZ -0.07135 0.10721 -0.01304 -0.11298 0.29947 184 4XX -0.01900 -0.03089 0.00694 0.04364 0.02994 185 4YY -0.02460 0.02411 0.00698 0.00058 0.02345 186 4ZZ -0.01067 -0.03217 0.01363 0.03901 0.05814 187 4XY -0.01868 -0.00123 -0.01422 -0.04428 0.00472 188 4XZ -0.00398 0.03330 0.00486 -0.01703 0.01927 189 4YZ -0.00364 -0.01331 -0.01359 0.02509 0.01000 101 102 103 104 105 V V V V V Eigenvalues -- 0.93155 0.94839 0.96236 0.96405 0.97722 1 1 C 1S 0.00204 -0.00315 0.00085 0.01319 -0.00845 2 2S 0.10992 0.19316 -0.16120 0.42281 -0.53135 3 2PX -0.09437 0.00275 -0.04234 -0.01574 -0.02815 4 2PY 0.11628 -0.49014 0.09921 -0.14187 0.27973 5 2PZ -0.05293 0.01780 0.01230 -0.00185 0.07025 6 3S -0.04470 -0.60047 0.88266 -0.71599 1.56444 7 3PX 0.17196 -0.00127 0.01073 -0.15686 -0.05150 8 3PY -0.26156 0.88594 -0.13436 0.31795 0.06666 9 3PZ 0.19329 -0.18261 0.25185 0.01539 -0.43898 10 4XX -0.01136 -0.00647 -0.00068 0.03873 -0.10057 11 4YY -0.01919 -0.00092 -0.00176 -0.00721 0.07063 12 4ZZ 0.04394 0.04577 0.00519 0.04802 -0.04373 13 4XY 0.01195 -0.00815 -0.00627 -0.01180 -0.01015 14 4XZ 0.01456 -0.02074 -0.02868 -0.00695 -0.01998 15 4YZ 0.00269 -0.02496 -0.01363 -0.00126 -0.04306 16 2 C 1S 0.00506 -0.00035 -0.00360 0.00123 -0.00532 17 2S 0.22572 0.04149 0.07416 0.49280 -0.08719 18 2PX -0.03049 0.14901 0.03868 -0.19385 0.03187 19 2PY -0.02808 -0.05695 -0.00649 -0.13773 0.16976 20 2PZ -0.08404 0.09580 -0.00300 0.15337 -0.11057 21 3S -0.41706 -0.04772 -0.21019 -0.86032 0.51998 22 3PX -0.01144 -0.22079 -0.18706 0.25885 -0.08915 23 3PY 0.17333 -0.17568 0.22806 0.28537 -0.59381 24 3PZ 0.07728 0.06375 0.37060 -0.39055 0.40303 25 4XX -0.01146 0.02094 0.00444 0.00401 -0.01122 26 4YY 0.01940 0.01684 0.00200 0.03881 0.01919 27 4ZZ 0.02042 -0.02264 -0.00748 0.01201 -0.04070 28 4XY -0.01469 0.01989 0.00084 -0.01546 0.01077 29 4XZ -0.01932 -0.00810 0.00031 0.00602 -0.01327 30 4YZ 0.01695 0.04515 0.00715 0.03933 0.00629 31 3 C 1S 0.00506 -0.00035 0.00360 0.00123 -0.00532 32 2S 0.22572 0.04149 -0.07417 0.49280 -0.08719 33 2PX -0.03049 0.14901 -0.03868 -0.19385 0.03187 34 2PY 0.02810 0.05693 -0.00649 0.13770 -0.16973 35 2PZ -0.08403 0.09581 0.00299 0.15340 -0.11061 36 3S -0.41707 -0.04771 0.21019 -0.86032 0.51998 37 3PX -0.01144 -0.22079 0.18706 0.25885 -0.08915 38 3PY -0.17335 0.17567 0.22814 -0.28528 0.59372 39 3PZ 0.07724 0.06378 -0.37054 -0.39062 0.40317 40 4XX -0.01146 0.02094 -0.00444 0.00401 -0.01122 41 4YY 0.01940 0.01686 -0.00200 0.03882 0.01919 42 4ZZ 0.02042 -0.02266 0.00748 0.01199 -0.04070 43 4XY 0.01470 -0.01989 0.00084 0.01546 -0.01077 44 4XZ -0.01931 -0.00810 -0.00031 0.00603 -0.01327 45 4YZ -0.01695 -0.04514 0.00715 -0.03932 -0.00627 46 4 C 1S 0.00204 -0.00315 -0.00085 0.01319 -0.00845 47 2S 0.10992 0.19316 0.16120 0.42281 -0.53135 48 2PX -0.09437 0.00275 0.04234 -0.01574 -0.02815 49 2PY -0.11627 0.49014 0.09921 0.14187 -0.27975 50 2PZ -0.05295 0.01791 -0.01228 -0.00182 0.07019 51 3S -0.04470 -0.60048 -0.88266 -0.71599 1.56444 52 3PX 0.17197 -0.00127 -0.01073 -0.15685 -0.05151 53 3PY 0.26152 -0.88590 -0.13430 -0.31796 -0.06656 54 3PZ 0.19336 -0.18282 -0.25188 0.01532 -0.43899 55 4XX -0.01136 -0.00647 0.00068 0.03873 -0.10057 56 4YY -0.01919 -0.00093 0.00177 -0.00721 0.07062 57 4ZZ 0.04394 0.04578 -0.00519 0.04802 -0.04371 58 4XY -0.01196 0.00815 -0.00627 0.01180 0.01015 59 4XZ 0.01456 -0.02073 0.02868 -0.00695 -0.01998 60 4YZ -0.00271 0.02495 -0.01363 0.00125 0.04309 61 5 C 1S 0.00784 -0.00441 0.02552 0.00325 -0.00819 62 2S -0.30778 0.18369 -0.71825 0.46912 0.32243 63 2PX -0.31755 0.17092 -0.30249 0.08947 0.14675 64 2PY -0.12626 0.15294 -0.25342 0.09930 0.01559 65 2PZ -0.07624 -0.15159 0.14287 -0.12077 -0.06805 66 3S 0.72951 -0.58280 1.68122 -0.83858 -0.88667 67 3PX 0.47536 -0.07820 0.60664 -0.25563 0.04537 68 3PY 0.14054 -0.11774 0.53649 -0.12274 -0.04910 69 3PZ 0.21526 0.28647 -0.18178 0.19007 0.15548 70 4XX 0.00196 0.02608 -0.06265 0.02619 0.02433 71 4YY -0.05914 0.03310 -0.05049 0.06307 0.06952 72 4ZZ 0.01016 -0.03062 0.04217 -0.00243 -0.06580 73 4XY 0.01566 -0.01837 0.01758 -0.01547 0.00934 74 4XZ 0.03251 -0.00538 0.02947 -0.01341 -0.00657 75 4YZ -0.02461 -0.04253 -0.01464 0.03140 -0.05511 76 6 C 1S 0.00784 -0.00441 -0.02552 0.00325 -0.00819 77 2S -0.30778 0.18369 0.71825 0.46912 0.32243 78 2PX -0.31755 0.17092 0.30249 0.08947 0.14675 79 2PY 0.12628 -0.15291 -0.25339 -0.09927 -0.01558 80 2PZ -0.07621 -0.15162 -0.14292 -0.12079 -0.06805 81 3S 0.72951 -0.58281 -1.68122 -0.83858 -0.88667 82 3PX 0.47536 -0.07820 -0.60664 -0.25564 0.04537 83 3PY -0.14059 0.11767 0.53645 0.12270 0.04907 84 3PZ 0.21523 0.28649 0.18190 0.19010 0.15549 85 4XX 0.00196 0.02608 0.06265 0.02619 0.02434 86 4YY -0.05915 0.03308 0.05050 0.06308 0.06950 87 4ZZ 0.01017 -0.03060 -0.04217 -0.00245 -0.06577 88 4XY -0.01567 0.01837 0.01759 0.01547 -0.00933 89 4XZ 0.03250 -0.00538 -0.02947 -0.01341 -0.00657 90 4YZ 0.02460 0.04254 -0.01461 -0.03139 0.05514 91 7 H 1S 0.00219 -0.27159 0.06586 -0.01880 0.46261 92 2S -0.08302 0.88336 -0.28211 0.48140 -0.81324 93 8 H 1S 0.02511 -0.23965 -0.08516 -0.06360 -0.16163 94 2S 0.11086 0.14655 0.01293 0.62974 -0.37371 95 9 H 1S 0.02511 -0.23965 0.08516 -0.06361 -0.16163 96 2S 0.11086 0.14655 -0.01293 0.62974 -0.37371 97 10 H 1S 0.00219 -0.27159 -0.06586 -0.01880 0.46261 98 2S -0.08303 0.88336 0.28211 0.48140 -0.81324 99 11 H 1S 0.22001 -0.10375 0.52472 -0.20067 -0.16496 100 2S -0.23127 0.38575 -1.12857 0.57445 0.42233 101 12 H 1S 0.23328 -0.20280 -0.37996 -0.04730 -0.22869 102 2S -0.70622 0.25786 0.99060 0.34097 0.29212 103 13 H 1S 0.22001 -0.10376 -0.52472 -0.20067 -0.16496 104 2S -0.23127 0.38576 1.12857 0.57446 0.42233 105 14 H 1S 0.23328 -0.20280 0.37996 -0.04730 -0.22869 106 2S -0.70622 0.25786 -0.99060 0.34096 0.29212 107 15 C 1S 0.00337 0.00370 -0.00228 0.01306 0.00113 108 2S 0.11189 0.04417 0.15014 0.14999 0.03345 109 2PX -0.11259 -0.10641 -0.01050 0.00165 -0.07625 110 2PY 0.03329 0.09169 0.05360 0.00124 -0.09118 111 2PZ 0.05064 -0.11318 -0.22627 0.19239 0.19706 112 3S -0.00867 -0.31927 -0.44695 0.02955 -0.21093 113 3PX 0.34905 0.00876 0.12975 -0.12793 -0.24426 114 3PY -0.16099 -0.08344 -0.18132 0.05603 0.05517 115 3PZ 0.02069 0.14862 0.81927 -0.36111 -0.41497 116 4XX 0.05088 0.02428 0.01036 0.04061 0.02031 117 4YY -0.01707 -0.00340 0.01079 -0.01364 -0.00196 118 4ZZ 0.00282 -0.00406 -0.00788 0.02848 -0.02392 119 4XY 0.02711 -0.02931 0.00581 -0.02580 -0.07713 120 4XZ -0.04327 0.00230 0.00830 -0.00008 0.01354 121 4YZ 0.04207 -0.03820 0.01412 -0.00569 -0.06523 122 16 O 1S 0.00429 0.00052 0.00022 0.00822 0.00832 123 2S -0.18473 -0.01928 0.05330 -0.02491 -0.03479 124 2PX 0.13312 0.03339 -0.04735 0.11588 0.02100 125 2PY -0.25449 -0.02357 0.05337 -0.15445 -0.17386 126 2PZ -0.15470 0.13838 -0.07345 -0.16783 0.06265 127 3S 0.08637 -0.02708 -0.09354 -0.12054 -0.08912 128 3PX -0.10415 0.03735 0.04010 -0.27856 -0.06660 129 3PY 0.47135 0.07429 -0.06365 0.28401 0.27339 130 3PZ 0.04777 -0.17597 -0.01122 0.17738 -0.08292 131 4XX -0.04401 -0.00801 0.01931 -0.00677 -0.01070 132 4YY -0.07523 -0.00390 0.00923 -0.04382 -0.02296 133 4ZZ -0.07133 -0.01469 0.02506 0.01894 0.00508 134 4XY -0.05168 -0.02186 0.00336 -0.01514 0.00233 135 4XZ 0.00878 -0.00154 -0.00779 -0.03174 -0.02073 136 4YZ 0.01849 0.01676 0.00725 -0.03574 -0.01023 137 17 C 1S -0.01345 0.00568 0.00000 -0.00583 0.01323 138 2S -0.86061 -0.66916 0.00000 0.40259 -0.11030 139 2PX 0.17891 0.32273 0.00000 -0.28981 0.13073 140 2PY 0.00003 0.00002 -0.01680 0.00000 0.00002 141 2PZ -0.27452 -0.17295 0.00000 -0.02944 -0.19980 142 3S 2.26966 1.79118 0.00000 -1.02230 0.58718 143 3PX 0.11434 -0.64288 0.00000 1.14169 0.26466 144 3PY -0.00003 -0.00003 0.04740 0.00001 -0.00004 145 3PZ 0.22729 0.26145 0.00001 -0.06337 0.36419 146 4XX -0.00282 -0.03085 0.00000 0.05463 0.00259 147 4YY -0.04261 -0.06118 0.00000 0.08545 0.03298 148 4ZZ -0.03016 0.03594 0.00000 -0.08857 -0.00769 149 4XY 0.00000 0.00000 -0.00716 -0.00001 0.00000 150 4XZ 0.04353 0.00446 0.00000 0.06018 0.02481 151 4YZ 0.00000 -0.00001 0.01407 0.00002 0.00001 152 18 C 1S 0.00337 0.00370 0.00228 0.01306 0.00113 153 2S 0.11189 0.04417 -0.15014 0.14999 0.03344 154 2PX -0.11259 -0.10641 0.01050 0.00165 -0.07625 155 2PY -0.03330 -0.09166 0.05355 -0.00129 0.09114 156 2PZ 0.05063 -0.11320 0.22628 0.19239 0.19708 157 3S -0.00867 -0.31927 0.44695 0.02954 -0.21092 158 3PX 0.34904 0.00876 -0.12975 -0.12793 -0.24426 159 3PY 0.16099 0.08340 -0.18113 -0.05595 -0.05508 160 3PZ 0.02072 0.14864 -0.81931 -0.36112 -0.41498 161 4XX 0.05088 0.02428 -0.01036 0.04061 0.02031 162 4YY -0.01705 -0.00342 -0.01080 -0.01365 -0.00199 163 4ZZ 0.00280 -0.00404 0.00789 0.02849 -0.02390 164 4XY -0.02710 0.02931 0.00582 0.02580 0.07713 165 4XZ -0.04327 0.00231 -0.00830 -0.00007 0.01355 166 4YZ -0.04207 0.03820 0.01412 0.00568 0.06523 167 19 H 1S -0.01623 -0.01659 -0.10571 0.13032 0.09370 168 2S 0.13942 0.15150 0.79266 -0.35026 -0.36569 169 20 H 1S 0.16754 0.39414 0.00000 -0.36311 0.14786 170 2S -0.81385 -0.93905 0.00000 0.67426 -0.48731 171 21 H 1S 0.22371 0.15848 0.00000 0.06250 0.27700 172 2S -0.66233 -0.85814 0.00000 0.77595 -0.09958 173 22 H 1S -0.01623 -0.01659 0.10571 0.13032 0.09370 174 2S 0.13942 0.15150 -0.79266 -0.35026 -0.36569 175 23 O 1S 0.00429 0.00052 -0.00022 0.00822 0.00832 176 2S -0.18473 -0.01928 -0.05330 -0.02491 -0.03479 177 2PX 0.13312 0.03339 0.04735 0.11588 0.02100 178 2PY 0.25452 0.02354 0.05335 0.15449 0.17384 179 2PZ -0.15464 0.13839 0.07346 -0.16779 0.06269 180 3S 0.08637 -0.02708 0.09354 -0.12055 -0.08912 181 3PX -0.10415 0.03735 -0.04010 -0.27856 -0.06660 182 3PY -0.47136 -0.07425 -0.06365 -0.28405 -0.27337 183 3PZ 0.04766 -0.17599 0.01121 0.17731 -0.08298 184 4XX -0.04401 -0.00801 -0.01931 -0.00677 -0.01070 185 4YY -0.07522 -0.00389 -0.00924 -0.04383 -0.02296 186 4ZZ -0.07133 -0.01470 -0.02506 0.01895 0.00508 187 4XY 0.05168 0.02186 0.00335 0.01514 -0.00233 188 4XZ 0.00879 -0.00153 0.00779 -0.03173 -0.02073 189 4YZ -0.01849 -0.01676 0.00725 0.03572 0.01022 106 107 108 109 110 V V V V V Eigenvalues -- 1.00864 1.07007 1.10732 1.10840 1.14720 1 1 C 1S -0.00594 0.01627 -0.01150 -0.01564 0.00578 2 2S -0.14610 0.18836 -0.28848 -0.11415 0.20633 3 2PX 0.04075 0.14627 -0.02076 0.06544 -0.00182 4 2PY 0.03709 -0.07322 -0.04813 0.12246 -0.00765 5 2PZ -0.06045 -0.09059 -0.05469 0.07187 0.08973 6 3S 1.30920 -1.49722 0.90066 0.54984 -0.58961 7 3PX -1.08365 -0.47884 -0.08076 -0.05273 0.09938 8 3PY 0.73388 0.24234 0.62651 -0.60184 -0.03955 9 3PZ 0.38482 -0.20660 0.50696 0.17549 -0.87788 10 4XX -0.01574 0.01436 -0.05640 0.00619 0.09870 11 4YY 0.03113 0.06603 0.02079 -0.08458 0.00950 12 4ZZ 0.00434 -0.05340 -0.00299 0.02690 -0.08578 13 4XY 0.02551 0.05277 0.13555 0.01368 -0.02099 14 4XZ 0.06903 0.01464 0.09755 -0.01945 0.01899 15 4YZ -0.03212 0.04874 -0.00936 -0.02040 0.03847 16 2 C 1S -0.01006 0.01679 0.00104 -0.01685 -0.03374 17 2S -0.00088 0.47138 0.13288 -0.79402 -0.66743 18 2PX -0.01902 0.11921 -0.09069 0.07357 0.02600 19 2PY -0.00318 0.11205 -0.02222 -0.15149 0.00828 20 2PZ -0.00734 0.11468 0.08389 -0.14995 0.09578 21 3S -0.55896 -2.16953 -0.76746 3.30594 1.62471 22 3PX 0.01245 -0.06944 0.03539 -0.16833 -0.01503 23 3PY -0.00536 -1.27491 0.14926 1.45885 -0.26735 24 3PZ 0.73685 -1.12913 0.20981 1.31170 -0.60133 25 4XX 0.01690 0.01828 -0.00353 0.00011 0.07166 26 4YY -0.00323 -0.01938 0.01471 0.02259 -0.09231 27 4ZZ -0.04484 0.06746 -0.02127 -0.10177 -0.04796 28 4XY 0.00535 0.02095 -0.00917 0.00267 0.01536 29 4XZ -0.04159 -0.02841 -0.10032 0.01223 0.00349 30 4YZ 0.00806 -0.04955 -0.01460 0.05785 -0.00694 31 3 C 1S 0.01006 -0.01679 0.00104 0.01685 -0.03374 32 2S 0.00088 -0.47138 0.13294 0.79402 -0.66743 33 2PX 0.01902 -0.11921 -0.09069 -0.07356 0.02600 34 2PY -0.00319 0.11208 0.02219 -0.15153 -0.00830 35 2PZ 0.00734 -0.11465 0.08390 0.14991 0.09577 36 3S 0.55896 2.16954 -0.76771 -3.30588 1.62472 37 3PX -0.01245 0.06944 0.03541 0.16832 -0.01503 38 3PY -0.00519 -1.27517 -0.14920 1.45916 0.26749 39 3PZ -0.73685 1.12884 0.20969 -1.31138 -0.60127 40 4XX -0.01690 -0.01828 -0.00353 -0.00011 0.07166 41 4YY 0.00322 0.01940 0.01470 -0.02261 -0.09231 42 4ZZ 0.04484 -0.06748 -0.02126 0.10179 -0.04796 43 4XY 0.00534 0.02095 0.00919 0.00267 -0.01537 44 4XZ 0.04159 0.02841 -0.10032 -0.01222 0.00348 45 4YZ 0.00805 -0.04952 0.01462 0.05782 0.00692 46 4 C 1S 0.00594 -0.01627 -0.01150 0.01564 0.00578 47 2S 0.14610 -0.18836 -0.28847 0.11417 0.20633 48 2PX -0.04075 -0.14627 -0.02076 -0.06544 -0.00183 49 2PY 0.03707 -0.07324 0.04816 0.12247 0.00763 50 2PZ 0.06045 0.09057 -0.05469 -0.07184 0.08974 51 3S -1.30919 1.49722 0.90063 -0.54990 -0.58960 52 3PX 1.08365 0.47884 -0.08075 0.05273 0.09938 53 3PY 0.73396 0.24229 -0.62667 -0.60176 0.03975 54 3PZ -0.38465 0.20665 0.50681 -0.17567 -0.87788 55 4XX 0.01574 -0.01436 -0.05640 -0.00618 0.09870 56 4YY -0.03112 -0.06605 0.02080 0.08459 0.00952 57 4ZZ -0.00435 0.05342 -0.00298 -0.02691 -0.08579 58 4XY 0.02553 0.05278 -0.13558 0.01369 0.02099 59 4XZ -0.06902 -0.01463 0.09752 0.01945 0.01900 60 4YZ -0.03212 0.04870 0.00937 -0.02038 -0.03844 61 5 C 1S 0.00217 -0.00647 -0.00881 0.00554 0.01134 62 2S -0.14196 -0.20200 0.10097 0.26618 0.18058 63 2PX -0.04365 -0.00170 0.07633 0.02884 0.07026 64 2PY 0.05379 0.03772 0.00285 0.00775 -0.00208 65 2PZ 0.10441 0.14090 -0.03846 -0.05307 0.20751 66 3S 0.53185 0.54573 -0.10232 -1.03257 -0.54513 67 3PX 0.20828 0.13105 0.03334 -0.17822 -0.22843 68 3PY -0.87946 -0.64230 0.21023 0.39907 -0.17615 69 3PZ -0.57435 -0.90224 -0.17405 0.13537 -0.50002 70 4XX 0.02085 0.03402 0.00510 -0.00595 -0.05018 71 4YY 0.00449 -0.00306 0.01713 0.00853 0.01107 72 4ZZ -0.03108 -0.06034 -0.01715 0.01816 0.06592 73 4XY -0.01776 -0.00166 0.14197 0.01116 0.01346 74 4XZ 0.03114 0.07025 -0.10658 0.00438 -0.02470 75 4YZ 0.01466 0.01299 -0.02246 -0.00069 0.10243 76 6 C 1S -0.00217 0.00647 -0.00881 -0.00554 0.01134 77 2S 0.14196 0.20200 0.10095 -0.26619 0.18058 78 2PX 0.04365 0.00170 0.07633 -0.02885 0.07026 79 2PY 0.05382 0.03775 -0.00284 0.00774 0.00203 80 2PZ -0.10440 -0.14089 -0.03846 0.05307 0.20751 81 3S -0.53185 -0.54573 -0.10224 1.03258 -0.54514 82 3PX -0.20827 -0.13105 0.03335 0.17822 -0.22843 83 3PY -0.87959 -0.64251 -0.21016 0.39912 0.17626 84 3PZ 0.57415 0.90210 -0.17410 -0.13526 -0.49998 85 4XX -0.02085 -0.03402 0.00510 0.00595 -0.05018 86 4YY -0.00449 0.00305 0.01712 -0.00854 0.01111 87 4ZZ 0.03109 0.06035 -0.01714 -0.01816 0.06588 88 4XY -0.01775 -0.00164 -0.14194 0.01117 -0.01346 89 4XZ -0.03114 -0.07025 -0.10662 -0.00437 -0.02470 90 4YZ 0.01465 0.01298 0.02247 -0.00069 -0.10244 91 7 H 1S 0.13837 0.13428 0.13276 -0.19047 -0.00325 92 2S -0.03150 0.09283 -0.00646 -0.12669 0.12278 93 8 H 1S -0.15708 0.23446 -0.05227 -0.30503 -0.03122 94 2S -0.12223 0.30612 0.12337 -0.52551 -0.07364 95 9 H 1S 0.15708 -0.23446 -0.05225 0.30504 -0.03122 96 2S 0.12223 -0.30612 0.12341 0.52550 -0.07364 97 10 H 1S -0.13837 -0.13428 0.13278 0.19046 -0.00325 98 2S 0.03150 -0.09283 -0.00645 0.12669 0.12278 99 11 H 1S -0.05646 -0.16530 -0.15994 -0.00469 0.00659 100 2S -0.12382 -0.24564 -0.01211 0.19226 -0.18909 101 12 H 1S -0.13767 -0.16658 -0.12707 -0.00495 0.15782 102 2S 0.02643 0.04305 0.13047 -0.16392 0.36338 103 13 H 1S 0.05646 0.16530 -0.15994 0.00470 0.00659 104 2S 0.12382 0.24564 -0.01212 -0.19226 -0.18909 105 14 H 1S 0.13767 0.16658 -0.12707 0.00496 0.15781 106 2S -0.02643 -0.04305 0.13048 0.16391 0.36338 107 15 C 1S -0.02501 -0.01999 0.01835 0.01178 0.02121 108 2S -0.51706 -0.29309 0.18471 0.27827 0.31493 109 2PX -0.12203 0.03555 0.04376 0.01385 0.05913 110 2PY 0.06419 0.03131 -0.13783 0.01197 -0.08032 111 2PZ -0.12596 0.14551 -0.02428 -0.00622 0.15412 112 3S 2.95958 1.17589 -0.29218 -0.95297 -0.13744 113 3PX 0.12833 -0.39937 0.01896 -0.12228 -0.71764 114 3PY -0.98252 -0.53189 0.53769 0.32295 0.11936 115 3PZ 1.62754 -0.71237 -0.35244 -0.16582 -0.19812 116 4XX -0.01348 0.00820 0.05662 0.03815 0.00524 117 4YY -0.01337 -0.00661 0.09896 0.01080 0.02199 118 4ZZ 0.05443 -0.04698 -0.10313 -0.01746 0.06202 119 4XY 0.00495 0.00220 0.11588 0.00325 -0.10785 120 4XZ -0.07255 0.05900 -0.05860 0.02825 0.04809 121 4YZ 0.00000 -0.01338 0.01125 -0.01287 0.07957 122 16 O 1S 0.00433 0.00000 -0.00847 0.00690 0.02049 123 2S -0.37798 -0.10179 -0.06990 0.03302 0.39283 124 2PX 0.23999 -0.28744 -0.00026 -0.18455 0.16930 125 2PY -0.30162 -0.12354 0.27705 -0.20851 -0.01223 126 2PZ -0.03978 -0.24102 -0.24206 -0.29836 -0.22250 127 3S 0.38525 0.04432 0.08838 -0.07241 -1.03458 128 3PX -0.72948 0.40833 0.02526 0.30935 -0.29767 129 3PY 0.56235 0.26059 -0.52606 0.32276 0.07256 130 3PZ 0.03000 0.43194 0.35809 0.38676 0.49615 131 4XX -0.12153 -0.12697 -0.01672 -0.04649 0.18153 132 4YY -0.07067 -0.01258 -0.03600 0.06329 0.01742 133 4ZZ -0.16708 0.04857 0.00892 0.03092 0.13776 134 4XY -0.00212 -0.00324 -0.02382 -0.02471 0.07144 135 4XZ 0.06803 -0.03790 0.01526 -0.06537 -0.05018 136 4YZ -0.01192 -0.00594 0.07415 0.01454 0.00237 137 17 C 1S 0.00000 0.00000 -0.05578 0.00000 -0.00400 138 2S 0.00000 0.00000 -0.81610 0.00003 -0.09666 139 2PX 0.00000 0.00000 -0.15563 0.00001 0.32558 140 2PY 0.22706 0.04514 0.00000 0.01595 0.00001 141 2PZ 0.00003 0.00001 -0.00104 0.00000 -0.05382 142 3S 0.00000 0.00000 1.19003 -0.00005 0.40968 143 3PX 0.00000 0.00000 0.10554 0.00000 -0.46582 144 3PY -0.79591 -0.01294 -0.00002 0.09559 0.00003 145 3PZ -0.00009 0.00000 0.18431 0.00000 -0.24302 146 4XX 0.00000 0.00000 -0.07498 0.00000 -0.14797 147 4YY 0.00001 -0.00002 -0.11457 -0.00001 0.05474 148 4ZZ -0.00001 0.00002 -0.01153 0.00001 0.03209 149 4XY 0.01787 0.13414 0.00000 0.09626 -0.00002 150 4XZ 0.00000 0.00001 0.06999 0.00001 0.15080 151 4YZ -0.07637 0.08389 -0.00001 0.05225 0.00000 152 18 C 1S 0.02501 0.01999 0.01835 -0.01178 0.02121 153 2S 0.51706 0.29309 0.18469 -0.27828 0.31493 154 2PX 0.12203 -0.03555 0.04375 -0.01385 0.05913 155 2PY 0.06416 0.03134 0.13783 0.01195 0.08028 156 2PZ 0.12597 -0.14551 -0.02425 0.00622 0.15414 157 3S -2.95959 -1.17589 -0.29211 0.95299 -0.13744 158 3PX -0.12833 0.39937 0.01897 0.12227 -0.71763 159 3PY -0.98215 -0.53205 -0.53759 0.32295 -0.11932 160 3PZ -1.62776 0.71225 -0.35255 0.16591 -0.19814 161 4XX 0.01348 -0.00821 0.05662 -0.03815 0.00523 162 4YY 0.01337 0.00662 0.09896 -0.01080 0.02203 163 4ZZ -0.05443 0.04698 -0.10313 0.01747 0.06199 164 4XY 0.00493 0.00222 -0.11586 0.00326 0.10784 165 4XZ 0.07255 -0.05900 -0.05863 -0.02825 0.04812 166 4YZ 0.00001 -0.01339 -0.01120 -0.01288 -0.07958 167 19 H 1S 0.27443 -0.11138 -0.16340 -0.03780 0.06823 168 2S 0.18060 -0.37456 0.04497 0.12302 -0.14643 169 20 H 1S 0.00000 0.00000 -0.09907 0.00000 0.23371 170 2S 0.00000 0.00000 -0.43454 0.00002 -0.22652 171 21 H 1S 0.00000 0.00000 -0.10952 0.00000 0.13728 172 2S 0.00000 0.00000 -0.13591 0.00001 -0.46923 173 22 H 1S -0.27443 0.11138 -0.16340 0.03781 0.06823 174 2S -0.18060 0.37456 0.04496 -0.12302 -0.14643 175 23 O 1S -0.00433 0.00000 -0.00847 -0.00690 0.02049 176 2S 0.37798 0.10179 -0.06990 -0.03302 0.39283 177 2PX -0.23999 0.28744 -0.00024 0.18455 0.16930 178 2PY -0.30163 -0.12359 -0.27701 -0.20855 0.01228 179 2PZ 0.03971 0.24100 -0.24210 0.29833 -0.22250 180 3S -0.38525 -0.04432 0.08840 0.07241 -1.03458 181 3PX 0.72948 -0.40833 0.02524 -0.30935 -0.29766 182 3PY 0.56236 0.26069 0.52600 0.32281 -0.07267 183 3PZ -0.02987 -0.43188 0.35818 -0.38671 0.49613 184 4XX 0.12152 0.12697 -0.01671 0.04649 0.18153 185 4YY 0.07067 0.01258 -0.03597 -0.06329 0.01743 186 4ZZ 0.16707 -0.04857 0.00889 -0.03092 0.13776 187 4XY -0.00210 -0.00325 0.02381 -0.02472 -0.07143 188 4XZ -0.06803 0.03790 0.01527 0.06537 -0.05019 189 4YZ -0.01195 -0.00592 -0.07416 0.01454 -0.00241 111 112 113 114 115 V V V V V Eigenvalues -- 1.17860 1.19558 1.21594 1.27201 1.28479 1 1 C 1S 0.00162 -0.04051 0.02025 0.01447 -0.02905 2 2S -0.06707 -0.63618 0.49644 0.11747 -0.46193 3 2PX 0.01655 -0.11059 0.01324 0.03070 0.00696 4 2PY 0.00444 -0.11516 -0.22617 0.02700 0.02379 5 2PZ -0.10418 0.07897 0.07720 -0.01627 -0.05145 6 3S -0.44215 2.23376 -1.46737 -0.56194 1.42162 7 3PX 1.08748 0.35072 0.66495 -1.03229 -0.03722 8 3PY -0.37955 0.35554 1.75414 -0.18967 -0.00102 9 3PZ 0.71260 -0.62698 -0.37217 0.21638 0.49199 10 4XX 0.01315 -0.05598 -0.05949 -0.00668 -0.06867 11 4YY -0.01279 -0.00298 0.16448 -0.00384 -0.03604 12 4ZZ -0.01799 -0.01254 -0.03242 0.02735 0.03559 13 4XY -0.09745 -0.05522 -0.04639 0.00505 -0.13416 14 4XZ -0.11065 0.01277 -0.06656 0.01381 -0.10366 15 4YZ 0.01410 0.01048 -0.05388 -0.01824 -0.02530 16 2 C 1S 0.01703 0.01218 -0.01250 0.00233 0.02327 17 2S 0.35645 0.20385 -0.35148 0.02484 0.41299 18 2PX -0.04333 -0.01259 0.00463 -0.02647 -0.04962 19 2PY 0.02343 0.02816 -0.07405 -0.01431 -0.00243 20 2PZ 0.03985 -0.02041 -0.01864 -0.01222 -0.05180 21 3S -1.12249 -0.28941 0.01534 -0.13077 -1.20599 22 3PX 0.12422 -0.06236 -0.04294 0.06186 0.03077 23 3PY 0.20669 -0.22579 -1.27322 0.12883 0.26257 24 3PZ -0.47508 0.41949 0.67364 -0.04860 0.46371 25 4XX -0.01952 -0.03968 0.02721 0.01688 -0.10364 26 4YY 0.00542 0.04002 -0.01350 0.00083 0.07076 27 4ZZ 0.06659 0.02666 -0.06333 -0.01322 0.04862 28 4XY -0.02037 -0.00896 -0.01109 0.23873 0.04852 29 4XZ 0.09764 -0.02191 0.06929 -0.10514 0.09516 30 4YZ -0.03475 -0.00223 0.02245 0.01911 0.01352 31 3 C 1S -0.01703 0.01218 0.01250 0.00233 0.02327 32 2S -0.35645 0.20385 0.35148 0.02484 0.41298 33 2PX 0.04333 -0.01259 -0.00463 -0.02647 -0.04962 34 2PY 0.02344 -0.02816 -0.07405 0.01432 0.00244 35 2PZ -0.03985 -0.02042 0.01862 -0.01221 -0.05179 36 3S 1.12248 -0.28939 -0.01534 -0.13076 -1.20596 37 3PX -0.12422 -0.06237 0.04294 0.06186 0.03078 38 3PY 0.20658 0.22569 -1.27307 -0.12882 -0.26268 39 3PZ 0.47512 0.41955 -0.67393 -0.04865 0.46363 40 4XX 0.01952 -0.03968 -0.02721 0.01688 -0.10364 41 4YY -0.00541 0.04002 0.01349 0.00083 0.07077 42 4ZZ -0.06661 0.02666 0.06334 -0.01323 0.04862 43 4XY -0.02035 0.00896 -0.01108 -0.23871 -0.04854 44 4XZ -0.09764 -0.02191 -0.06929 -0.10519 0.09514 45 4YZ -0.03474 0.00224 0.02244 -0.01911 -0.01352 46 4 C 1S -0.00162 -0.04051 -0.02025 0.01447 -0.02905 47 2S 0.06708 -0.63618 -0.49644 0.11747 -0.46193 48 2PX -0.01655 -0.11059 -0.01324 0.03070 0.00696 49 2PY 0.00441 0.11514 -0.22615 -0.02700 -0.02377 50 2PZ 0.10418 0.07900 -0.07726 -0.01628 -0.05146 51 3S 0.44212 2.23377 1.46737 -0.56197 1.42158 52 3PX -1.08748 0.35070 -0.66495 -1.03229 -0.03722 53 3PY -0.37939 -0.35540 1.75406 0.18961 0.00089 54 3PZ -0.71267 -0.62707 0.37258 0.21643 0.49199 55 4XX -0.01315 -0.05598 0.05949 -0.00668 -0.06867 56 4YY 0.01278 -0.00297 -0.16446 -0.00384 -0.03605 57 4ZZ 0.01800 -0.01255 0.03240 0.02735 0.03560 58 4XY -0.09747 0.05521 -0.04641 -0.00506 0.13418 59 4XZ 0.11063 0.01279 0.06655 0.01381 -0.10363 60 4YZ 0.01410 -0.01048 -0.05394 0.01824 0.02528 61 5 C 1S -0.01322 0.00020 -0.03913 -0.06101 -0.00498 62 2S -0.10511 -0.14066 -0.48565 -0.97070 -0.24673 63 2PX -0.08316 0.17918 -0.13999 0.11047 0.02421 64 2PY -0.01121 0.09749 0.00234 0.08281 0.03377 65 2PZ -0.12750 -0.00757 -0.05140 0.08521 -0.09118 66 3S 0.39912 -0.74994 2.46959 2.50218 0.16681 67 3PX 0.50864 0.05055 0.47136 -0.61624 -0.02301 68 3PY 0.45020 -0.41139 -0.95795 0.37667 -0.11634 69 3PZ 1.17696 -0.16132 0.32624 -0.05747 0.16869 70 4XX -0.07718 -0.03757 -0.06501 -0.08836 -0.02780 71 4YY -0.01061 -0.00842 0.00195 -0.07393 -0.00529 72 4ZZ 0.06634 0.00365 0.00782 -0.00120 -0.00380 73 4XY 0.02670 0.02877 -0.03319 -0.03113 -0.13960 74 4XZ -0.08417 0.06047 -0.04154 -0.01124 0.13166 75 4YZ -0.04548 -0.01744 0.02600 0.07512 0.00408 76 6 C 1S 0.01322 0.00020 0.03913 -0.06101 -0.00498 77 2S 0.10511 -0.14066 0.48565 -0.97070 -0.24672 78 2PX 0.08316 0.17918 0.13998 0.11047 0.02421 79 2PY -0.01123 -0.09749 0.00233 -0.08282 -0.03375 80 2PZ 0.12750 -0.00759 0.05140 0.08519 -0.09119 81 3S -0.39911 -0.74995 -2.46958 2.50217 0.16679 82 3PX -0.50864 0.05053 -0.47136 -0.61624 -0.02301 83 3PY 0.45045 0.41143 -0.95787 -0.37665 0.11632 84 3PZ -1.17685 -0.16125 -0.32646 -0.05756 0.16872 85 4XX 0.07718 -0.03757 0.06501 -0.08836 -0.02780 86 4YY 0.01063 -0.00843 -0.00196 -0.07390 -0.00529 87 4ZZ -0.06636 0.00365 -0.00781 -0.00123 -0.00380 88 4XY 0.02668 -0.02878 -0.03320 0.03113 0.13957 89 4XZ 0.08418 0.06047 0.04153 -0.01123 0.13169 90 4YZ -0.04546 0.01743 0.02600 -0.07514 -0.00408 91 7 H 1S -0.08365 -0.17821 0.45825 0.03526 -0.14748 92 2S -0.12383 -0.07843 0.72465 -0.03995 -0.19263 93 8 H 1S 0.24287 -0.13015 -0.37176 0.05233 0.04570 94 2S 0.33008 -0.12875 -0.50255 0.05060 0.03763 95 9 H 1S -0.24287 -0.13016 0.37176 0.05234 0.04570 96 2S -0.33008 -0.12875 0.50255 0.05061 0.03764 97 10 H 1S 0.08365 -0.17821 -0.45825 0.03526 -0.14748 98 2S 0.12383 -0.07843 -0.72465 -0.03994 -0.19262 99 11 H 1S 0.18361 0.03861 -0.08689 -0.21380 0.02066 100 2S 0.08961 0.00992 -0.07101 -0.49550 0.11334 101 12 H 1S 0.30572 0.03198 0.23819 -0.17766 0.01435 102 2S 0.34330 0.14754 0.32167 -0.09318 -0.13713 103 13 H 1S -0.18361 0.03861 0.08689 -0.21380 0.02066 104 2S -0.08961 0.00992 0.07101 -0.49550 0.11334 105 14 H 1S -0.30572 0.03197 -0.23819 -0.17767 0.01435 106 2S -0.34330 0.14753 -0.32167 -0.09318 -0.13714 107 15 C 1S 0.03641 0.00943 -0.01692 0.04107 -0.00498 108 2S 0.47946 0.09236 -0.21275 0.78247 -0.21269 109 2PX -0.14099 0.06117 0.01832 0.15649 0.00144 110 2PY 0.12594 0.08515 0.02737 -0.04912 -0.04158 111 2PZ 0.20537 -0.19383 0.16832 -0.04311 -0.02820 112 3S -1.62557 -0.85419 1.17935 -1.62209 0.46179 113 3PX -0.01939 -0.89670 0.15760 -0.36835 -0.23349 114 3PY -0.47145 -0.42366 -1.39795 -0.22109 0.22543 115 3PZ -1.32996 0.29380 -1.30426 0.08639 -0.03814 116 4XX 0.12483 0.02583 0.00404 0.12479 0.03172 117 4YY 0.01105 -0.01257 0.01443 0.04029 -0.02467 118 4ZZ -0.07206 0.00306 -0.05776 -0.03249 -0.02319 119 4XY 0.04181 -0.00607 0.05521 0.03816 -0.20190 120 4XZ -0.03969 0.02521 0.00530 0.01048 0.10776 121 4YZ 0.00801 -0.04253 0.07728 -0.11613 -0.07753 122 16 O 1S -0.00711 -0.00426 -0.01278 -0.01587 0.02190 123 2S -0.14350 -0.04252 -0.14419 -0.13053 0.20369 124 2PX 0.18749 -0.14918 0.00230 0.14104 0.02626 125 2PY -0.20676 -0.15189 0.03456 0.01063 0.16726 126 2PZ -0.12969 -0.36590 0.03201 0.08749 -0.05879 127 3S 0.92113 0.13925 0.58836 0.65076 -0.86449 128 3PX -0.17143 0.13488 0.18840 -0.25105 -0.16560 129 3PY 0.34205 0.22905 0.01675 -0.14441 -0.20993 130 3PZ 0.36367 0.78027 0.04108 -0.14287 0.08870 131 4XX -0.04386 -0.05871 -0.05252 -0.07988 0.10827 132 4YY 0.00930 0.07308 -0.07298 -0.03760 -0.12312 133 4ZZ -0.09338 -0.06850 -0.00627 -0.03604 0.24223 134 4XY -0.07707 0.03390 0.00922 -0.05675 0.09615 135 4XZ -0.08528 -0.00809 0.00496 -0.02490 -0.04986 136 4YZ 0.04485 0.08681 0.05110 -0.01078 -0.01502 137 17 C 1S 0.00000 0.05054 0.00000 0.01558 -0.02725 138 2S -0.00001 0.70827 0.00000 0.32443 -0.49249 139 2PX 0.00000 -0.03079 0.00000 -0.04221 -0.06590 140 2PY 0.13555 -0.00001 0.02088 0.00000 0.00001 141 2PZ 0.00001 0.07178 0.00000 -0.03780 -0.08349 142 3S 0.00002 -1.99034 0.00000 -1.10886 0.88289 143 3PX 0.00000 -0.43918 0.00000 0.15809 0.29668 144 3PY -0.60369 0.00007 -0.03246 -0.00004 -0.00002 145 3PZ -0.00006 -0.64782 0.00000 0.37965 0.17771 146 4XX 0.00000 -0.01916 0.00000 0.04613 -0.11755 147 4YY 0.00000 -0.03226 0.00000 -0.01616 0.11258 148 4ZZ 0.00000 0.15527 0.00000 -0.02001 -0.08236 149 4XY -0.00107 0.00001 -0.01540 0.00000 -0.00003 150 4XZ 0.00000 -0.07377 0.00000 0.03403 0.24037 151 4YZ -0.00145 -0.00002 0.02473 0.00000 0.00003 152 18 C 1S -0.03641 0.00943 0.01692 0.04107 -0.00498 153 2S -0.47946 0.09236 0.21275 0.78248 -0.21268 154 2PX 0.14099 0.06118 -0.01832 0.15649 0.00144 155 2PY 0.12598 -0.08510 0.02741 0.04913 0.04159 156 2PZ -0.20534 -0.19385 -0.16831 -0.04310 -0.02819 157 3S 1.62559 -0.85418 -1.17934 -1.62210 0.46179 158 3PX 0.01941 -0.89670 -0.15760 -0.36836 -0.23351 159 3PY -0.47176 0.42358 -1.39824 0.22107 -0.22542 160 3PZ 1.32984 0.29392 1.30394 0.08645 -0.03818 161 4XX -0.12483 0.02583 -0.00404 0.12479 0.03172 162 4YY -0.01105 -0.01259 -0.01446 0.04024 -0.02470 163 4ZZ 0.07206 0.00308 0.05779 -0.03244 -0.02316 164 4XY 0.04180 0.00606 0.05521 -0.03816 0.20188 165 4XZ 0.03970 0.02521 -0.00528 0.01047 0.10781 166 4YZ 0.00799 0.04253 0.07726 0.11615 0.07753 167 19 H 1S -0.09347 0.10287 -0.23521 0.13327 -0.02965 168 2S -0.04687 0.35565 -0.27769 0.42398 -0.13234 169 20 H 1S 0.00000 0.33037 0.00000 0.04504 -0.11326 170 2S -0.00001 0.53394 0.00000 0.01244 -0.20980 171 21 H 1S 0.00000 -0.01984 0.00000 0.14223 -0.01469 172 2S 0.00000 0.24224 0.00000 0.26562 -0.00810 173 22 H 1S 0.09347 0.10287 0.23521 0.13327 -0.02965 174 2S 0.04687 0.35565 0.27769 0.42398 -0.13233 175 23 O 1S 0.00711 -0.00426 0.01278 -0.01587 0.02190 176 2S 0.14350 -0.04252 0.14419 -0.13053 0.20369 177 2PX -0.18749 -0.14919 -0.00230 0.14104 0.02627 178 2PY -0.20680 0.15197 0.03456 -0.01065 -0.16725 179 2PZ 0.12965 -0.36587 -0.03200 0.08748 -0.05883 180 3S -0.92113 0.13923 -0.58836 0.65075 -0.86451 181 3PX 0.17143 0.13489 -0.18840 -0.25106 -0.16561 182 3PY 0.34213 -0.22922 0.01676 0.14445 0.20991 183 3PZ -0.36360 0.78021 -0.04108 -0.14284 0.08875 184 4XX 0.04386 -0.05871 0.05252 -0.07988 0.10827 185 4YY -0.00932 0.07311 0.07296 -0.03761 -0.12312 186 4ZZ 0.09340 -0.06853 0.00629 -0.03603 0.24224 187 4XY -0.07709 -0.03390 0.00922 0.05676 -0.09614 188 4XZ 0.08527 -0.00810 -0.00496 -0.02488 -0.04989 189 4YZ 0.04483 -0.08677 0.05111 0.01078 0.01492 116 117 118 119 120 V V V V V Eigenvalues -- 1.30088 1.38527 1.39304 1.47963 1.49597 1 1 C 1S 0.01271 0.00150 0.04481 -0.00395 0.01769 2 2S 0.07533 -0.05269 0.77771 -0.09500 0.13583 3 2PX 0.00028 -0.00017 -0.15401 -0.08515 0.05921 4 2PY -0.33721 -0.11513 -0.01012 -0.17433 0.00072 5 2PZ -0.07234 -0.08088 0.01645 0.00012 -0.00600 6 3S -2.28397 -0.25395 -2.02777 -0.31521 -0.69117 7 3PX -0.29552 0.43961 0.14545 0.05712 0.31793 8 3PY 0.77190 0.76438 0.16261 0.48603 -0.10087 9 3PZ 0.09303 0.87150 -0.29676 -0.18931 0.56964 10 4XX -0.01048 -0.08680 0.01992 -0.02484 0.00656 11 4YY 0.05596 0.03881 0.02970 0.03596 0.00808 12 4ZZ -0.07552 0.03542 0.02246 -0.03863 0.00876 13 4XY 0.06069 0.05876 -0.06832 -0.08085 -0.08635 14 4XZ 0.03895 0.04695 -0.02001 -0.00442 -0.07804 15 4YZ -0.03574 -0.06722 -0.03159 -0.05351 -0.08595 16 2 C 1S -0.02136 -0.00065 -0.01735 -0.00937 -0.00416 17 2S -0.52583 -0.01056 -0.07860 -0.24813 -0.16575 18 2PX -0.01871 -0.06499 -0.05781 -0.00019 -0.00417 19 2PY -0.05909 -0.02072 0.00378 -0.02942 -0.05905 20 2PZ 0.16801 0.04957 -0.07358 0.08441 0.09173 21 3S 1.80388 -0.38565 0.80262 0.79015 -0.16733 22 3PX 0.12456 0.01847 0.03733 -0.00038 -0.07972 23 3PY 0.59267 0.36253 -0.26753 0.27419 0.36276 24 3PZ -1.74792 0.04618 -0.30665 -0.79640 -0.27076 25 4XX 0.02361 0.00226 0.05477 0.03978 0.07109 26 4YY -0.00626 0.00338 -0.03208 -0.00351 -0.04249 27 4ZZ -0.06450 -0.02018 -0.05016 -0.04103 -0.00641 28 4XY 0.00914 -0.02403 0.04630 0.00287 0.20738 29 4XZ -0.03776 -0.01882 -0.04687 0.00043 0.15475 30 4YZ -0.06328 -0.01029 0.06351 -0.03176 -0.03775 31 3 C 1S 0.02136 0.00065 -0.01735 0.00937 -0.00416 32 2S 0.52584 0.01056 -0.07860 0.24813 -0.16575 33 2PX 0.01871 0.06499 -0.05781 0.00019 -0.00417 34 2PY -0.05905 -0.02071 -0.00377 -0.02940 0.05903 35 2PZ -0.16803 -0.04958 -0.07358 -0.08442 0.09174 36 3S -1.80389 0.38567 0.80261 -0.79015 -0.16733 37 3PX -0.12456 -0.01847 0.03733 0.00038 -0.07971 38 3PY 0.59227 0.36255 0.26759 0.27401 -0.36270 39 3PZ 1.74806 -0.04610 -0.30659 0.79647 -0.27084 40 4XX -0.02361 -0.00226 0.05477 -0.03979 0.07109 41 4YY 0.00629 -0.00337 -0.03206 0.00353 -0.04251 42 4ZZ 0.06448 0.02017 -0.05019 0.04102 -0.00639 43 4XY 0.00913 -0.02403 -0.04629 0.00288 -0.20742 44 4XZ 0.03776 0.01881 -0.04688 -0.00043 0.15471 45 4YZ -0.06330 -0.01030 -0.06350 -0.03177 0.03775 46 4 C 1S -0.01271 -0.00150 0.04481 0.00395 0.01769 47 2S -0.07534 0.05271 0.77771 0.09499 0.13583 48 2PX -0.00028 0.00017 -0.15401 0.08515 0.05921 49 2PY -0.33722 -0.11515 0.01012 -0.17433 -0.00072 50 2PZ 0.07226 0.08085 0.01645 -0.00016 -0.00600 51 3S 2.28398 0.25389 -2.02778 0.31522 -0.69117 52 3PX 0.29551 -0.43961 0.14547 -0.05713 0.31793 53 3PY 0.77192 0.76457 -0.16256 0.48598 0.10074 54 3PZ -0.09284 -0.87134 -0.29677 0.18941 0.56967 55 4XX 0.01048 0.08680 0.01991 0.02484 0.00656 56 4YY -0.05594 -0.03879 0.02969 -0.03594 0.00804 57 4ZZ 0.07551 -0.03545 0.02247 0.03861 0.00879 58 4XY 0.06070 0.05877 0.06832 -0.08085 0.08637 59 4XZ -0.03893 -0.04693 -0.01999 0.00440 -0.07802 60 4YZ -0.03578 -0.06722 0.03160 -0.05354 0.08595 61 5 C 1S 0.02377 -0.00501 -0.01358 0.03319 0.02097 62 2S 0.45649 -0.07536 -0.12432 0.41638 0.39895 63 2PX -0.00561 -0.06123 -0.03286 -0.05759 -0.17645 64 2PY -0.05069 -0.02401 0.00643 -0.02066 -0.08662 65 2PZ 0.06860 -0.03293 0.07263 -0.01348 -0.02667 66 3S -1.34700 0.57073 0.55663 -1.19789 -0.44800 67 3PX -0.14062 0.43481 -0.09015 0.12009 0.25129 68 3PY -0.46409 -0.44036 0.17062 0.29874 0.09626 69 3PZ -0.26835 0.60840 -0.05393 0.24656 0.06868 70 4XX 0.01454 -0.05297 0.01691 0.00287 -0.02246 71 4YY 0.02882 0.01428 -0.00846 0.00385 0.03776 72 4ZZ -0.00932 0.03484 -0.02885 0.03249 0.02370 73 4XY -0.05361 -0.06961 -0.06192 -0.00014 -0.07601 74 4XZ 0.04363 -0.02947 0.04192 -0.03904 -0.01447 75 4YZ 0.02541 -0.00062 -0.01587 0.00042 0.05417 76 6 C 1S -0.02377 0.00501 -0.01358 -0.03319 0.02097 77 2S -0.45651 0.07535 -0.12433 -0.41639 0.39894 78 2PX 0.00561 0.06123 -0.03287 0.05759 -0.17645 79 2PY -0.05068 -0.02402 -0.00644 -0.02067 0.08663 80 2PZ -0.06861 0.03292 0.07263 0.01347 -0.02665 81 3S 1.34703 -0.57072 0.55664 1.19789 -0.44799 82 3PX 0.14061 -0.43481 -0.09014 -0.12009 0.25129 83 3PY -0.46416 -0.44023 -0.17060 0.29880 -0.09627 84 3PZ 0.26825 -0.60850 -0.05396 -0.24650 0.06865 85 4XX -0.01454 0.05297 0.01691 -0.00287 -0.02246 86 4YY -0.02883 -0.01428 -0.00847 -0.00385 0.03778 87 4ZZ 0.00933 -0.03484 -0.02884 -0.03249 0.02367 88 4XY -0.05360 -0.06961 0.06191 -0.00015 0.07602 89 4XZ -0.04364 0.02945 0.04193 0.03904 -0.01446 90 4YZ 0.02540 -0.00061 0.01588 0.00042 -0.05417 91 7 H 1S 0.30365 0.14551 0.26946 0.08541 0.05451 92 2S 0.59835 0.23857 0.34333 0.27551 -0.00713 93 8 H 1S 0.25157 0.06965 0.00043 0.10994 0.07997 94 2S 0.46989 0.13286 -0.00445 0.24170 0.19693 95 9 H 1S -0.25157 -0.06965 0.00043 -0.10995 0.07997 96 2S -0.46989 -0.13286 -0.00445 -0.24171 0.19692 97 10 H 1S -0.30365 -0.14551 0.26947 -0.08541 0.05451 98 2S -0.59835 -0.23856 0.34334 -0.27551 -0.00713 99 11 H 1S 0.13805 0.13270 -0.03950 0.17109 0.09217 100 2S 0.24672 0.08935 -0.17041 0.15141 0.11571 101 12 H 1S -0.22525 0.11393 -0.03495 -0.08952 0.07313 102 2S -0.36026 0.16349 -0.04920 -0.01829 -0.10662 103 13 H 1S -0.13805 -0.13270 -0.03949 -0.17110 0.09217 104 2S -0.24673 -0.08935 -0.17041 -0.15141 0.11571 105 14 H 1S 0.22525 -0.11393 -0.03494 0.08952 0.07313 106 2S 0.36025 -0.16349 -0.04920 0.01829 -0.10662 107 15 C 1S 0.02074 0.01678 0.01758 0.00431 -0.03098 108 2S 0.34515 0.34229 0.34809 0.19936 -0.36744 109 2PX 0.12801 0.01396 0.11500 -0.03265 -0.08234 110 2PY -0.05810 0.01962 -0.07253 0.01677 0.00287 111 2PZ -0.00527 0.03264 0.02583 -0.04076 0.11842 112 3S -0.35059 -1.02813 -0.87685 -0.61763 1.46344 113 3PX -1.46467 0.36858 0.38060 0.68027 0.56425 114 3PY 0.16876 -1.38659 -0.08364 -0.13141 0.49630 115 3PZ 0.54174 -0.09735 -0.09722 0.46758 -0.30445 116 4XX 0.04857 -0.09773 -0.02835 -0.05019 0.19662 117 4YY 0.01733 0.02391 0.03861 0.01562 -0.01148 118 4ZZ 0.01395 0.07224 -0.00071 0.03214 -0.22737 119 4XY 0.00337 -0.00884 -0.04777 0.11900 0.07581 120 4XZ -0.00914 0.02772 0.12287 -0.05745 0.05235 121 4YZ 0.01331 0.02482 -0.03144 -0.05118 -0.17890 122 16 O 1S 0.01927 0.02307 0.00112 -0.01144 -0.00868 123 2S 0.35296 0.41475 -0.08517 -0.18950 -0.08155 124 2PX 0.17364 -0.26432 -0.38610 -0.00563 0.04513 125 2PY 0.02136 -0.26037 -0.08147 0.05855 0.04360 126 2PZ -0.22089 0.27872 -0.02528 0.09748 -0.06431 127 3S -1.12984 -0.87790 -0.12475 0.62121 0.32622 128 3PX -0.65696 1.13738 1.22243 0.13706 -0.19127 129 3PY -0.05147 0.89472 0.42244 -0.07023 -0.22920 130 3PZ 0.57000 -0.88867 -0.15042 -0.45402 0.31998 131 4XX 0.15432 0.11570 -0.08084 -0.19629 -0.19270 132 4YY 0.12016 0.25440 -0.03563 -0.02525 0.13437 133 4ZZ 0.02531 -0.03881 0.06117 0.07883 -0.02995 134 4XY 0.02058 0.05961 0.11083 -0.23967 -0.05455 135 4XZ -0.04144 -0.04271 -0.01633 0.07188 -0.19981 136 4YZ 0.08936 -0.04232 0.07453 -0.21690 0.16166 137 17 C 1S 0.00000 0.00000 -0.05416 0.00000 0.00926 138 2S 0.00000 -0.00001 -0.84858 0.00000 0.13455 139 2PX 0.00000 0.00000 0.00071 0.00000 -0.01844 140 2PY -0.05893 0.27394 -0.00001 0.05522 -0.00001 141 2PZ -0.00001 0.00003 0.01850 0.00001 0.10834 142 3S 0.00000 0.00004 3.09695 0.00001 -0.85351 143 3PX 0.00000 0.00000 -0.03615 0.00000 -0.06080 144 3PY -0.37828 1.43282 0.00005 0.14818 0.00002 145 3PZ -0.00004 0.00015 -0.64372 0.00002 -0.21421 146 4XX 0.00000 0.00000 -0.13667 0.00000 -0.03280 147 4YY 0.00001 0.00004 0.05301 -0.00007 -0.07289 148 4ZZ -0.00001 -0.00004 0.07761 0.00007 0.06998 149 4XY -0.14006 0.10905 0.00001 0.36386 0.00002 150 4XZ -0.00001 0.00001 -0.07958 0.00004 -0.13430 151 4YZ -0.04568 -0.21195 0.00000 0.38238 -0.00002 152 18 C 1S -0.02074 -0.01678 0.01758 -0.00431 -0.03098 153 2S -0.34514 -0.34228 0.34810 -0.19935 -0.36745 154 2PX -0.12801 -0.01396 0.11500 0.03265 -0.08234 155 2PY -0.05810 0.01963 0.07253 0.01676 -0.00290 156 2PZ 0.00526 -0.03263 0.02584 0.04076 0.11842 157 3S 0.35059 1.02812 -0.87688 0.61760 1.46345 158 3PX 1.46466 -0.36857 0.38061 -0.68028 0.56424 159 3PY 0.16888 -1.38661 0.08369 -0.13130 -0.49622 160 3PZ -0.54170 0.09704 -0.09721 -0.46760 -0.30457 161 4XX -0.04857 0.09773 -0.02835 0.05019 0.19662 162 4YY -0.01733 -0.02392 0.03860 -0.01560 -0.01155 163 4ZZ -0.01394 -0.07223 -0.00070 -0.03216 -0.22730 164 4XY 0.00337 -0.00884 0.04774 0.11899 -0.07582 165 4XZ 0.00914 -0.02772 0.12288 0.05747 0.05233 166 4YZ 0.01331 0.02483 0.03145 -0.05117 0.17895 167 19 H 1S 0.19821 0.16134 0.07905 0.11243 -0.22983 168 2S 0.20432 0.33452 0.12407 0.27641 -0.35012 169 20 H 1S 0.00000 0.00000 -0.19963 0.00000 0.10454 170 2S 0.00000 0.00000 -0.27119 0.00000 0.20090 171 21 H 1S 0.00000 0.00000 -0.33666 0.00000 0.10677 172 2S 0.00000 -0.00001 -0.45441 0.00000 0.08190 173 22 H 1S -0.19821 -0.16134 0.07906 -0.11242 -0.22983 174 2S -0.20432 -0.33452 0.12408 -0.27640 -0.35012 175 23 O 1S -0.01927 -0.02307 0.00112 0.01144 -0.00868 176 2S -0.35296 -0.41475 -0.08516 0.18950 -0.08154 177 2PX -0.17364 0.26431 -0.38611 0.00563 0.04513 178 2PY 0.02131 -0.26031 0.08148 0.05857 -0.04359 179 2PZ 0.22089 -0.27878 -0.02525 -0.09746 -0.06433 180 3S 1.12984 0.87790 -0.12478 -0.62121 0.32621 181 3PX 0.65696 -1.13735 1.22246 -0.13705 -0.19127 182 3PY -0.05134 0.89451 -0.42242 -0.07033 0.22912 183 3PZ -0.57001 0.88887 -0.15054 0.45400 0.32004 184 4XX -0.15432 -0.11571 -0.08083 0.19629 -0.19270 185 4YY -0.12019 -0.25438 -0.03559 0.02533 0.13444 186 4ZZ -0.02528 0.03880 0.06114 -0.07892 -0.03001 187 4XY 0.02057 0.05959 -0.11083 -0.23965 0.05459 188 4XZ 0.04145 0.04272 -0.01636 -0.07193 -0.19980 189 4YZ 0.08934 -0.04240 -0.07455 -0.21687 -0.16162 121 122 123 124 125 V V V V V Eigenvalues -- 1.50325 1.56646 1.61879 1.63616 1.68134 1 1 C 1S 0.02667 0.01122 -0.02464 -0.07249 -0.01603 2 2S 0.26611 -0.07150 -0.25050 -0.81673 -0.07243 3 2PX 0.11769 0.12488 -0.04299 -0.01027 -0.02963 4 2PY 0.04112 -0.02242 0.09549 0.03950 0.08148 5 2PZ -0.01236 -0.08290 -0.04894 0.03177 -0.10440 6 3S -1.11931 -0.86262 1.01258 3.19381 0.56858 7 3PX -0.84187 -0.40376 0.26480 -0.45803 -0.23697 8 3PY -0.38672 -0.46370 -0.76095 -0.39285 -0.47664 9 3PZ 0.39166 0.31560 0.39605 -0.50677 -0.31936 10 4XX -0.04671 0.06528 -0.14217 0.07924 -0.07857 11 4YY -0.02205 -0.00946 -0.07448 -0.05331 -0.01823 12 4ZZ 0.09269 -0.05101 0.20237 -0.07146 0.07156 13 4XY 0.01801 -0.24653 0.04961 0.06397 0.09702 14 4XZ 0.12629 -0.21527 -0.06411 0.09293 0.02104 15 4YZ -0.08597 -0.09046 -0.20949 0.06894 0.11636 16 2 C 1S 0.00209 -0.01275 -0.00030 -0.01047 0.00340 17 2S -0.03716 -0.26240 -0.30899 -0.18967 -0.01435 18 2PX 0.16393 0.11121 -0.06546 -0.05484 0.03271 19 2PY -0.04218 0.00150 -0.11849 -0.06479 0.04159 20 2PZ 0.00318 0.05787 0.16746 0.17410 -0.03718 21 3S -0.13144 1.53900 -0.48469 -0.22287 0.17724 22 3PX 0.03944 0.00531 0.06154 0.13738 -0.00942 23 3PY 0.30013 1.05206 0.89524 0.39574 -0.04794 24 3PZ -0.21207 -0.97336 -0.53294 -0.15232 -0.08296 25 4XX 0.05044 0.01534 0.07782 -0.02111 -0.12718 26 4YY -0.00906 0.01384 -0.00995 -0.01820 0.02750 27 4ZZ -0.02809 -0.01258 -0.05324 0.02590 0.07010 28 4XY -0.47433 0.05639 0.08273 -0.03003 -0.00144 29 4XZ 0.02657 0.26897 -0.05090 -0.15469 0.12335 30 4YZ -0.01624 -0.02324 -0.01722 -0.14002 0.14741 31 3 C 1S 0.00209 0.01275 -0.00030 -0.01047 0.00340 32 2S -0.03716 0.26240 -0.30899 -0.18967 -0.01436 33 2PX 0.16393 -0.11121 -0.06547 -0.05484 0.03271 34 2PY 0.04217 0.00151 0.11845 0.06475 -0.04158 35 2PZ 0.00319 -0.05787 0.16749 0.17412 -0.03719 36 3S -0.13143 -1.53899 -0.48470 -0.22287 0.17726 37 3PX 0.03944 -0.00531 0.06154 0.13738 -0.00942 38 3PY -0.30009 1.05184 -0.89511 -0.39570 0.04795 39 3PZ -0.21214 0.97360 -0.53313 -0.15241 -0.08296 40 4XX 0.05044 -0.01533 0.07782 -0.02111 -0.12718 41 4YY -0.00907 -0.01383 -0.00996 -0.01826 0.02756 42 4ZZ -0.02808 0.01257 -0.05323 0.02596 0.07004 43 4XY 0.47432 0.05645 -0.08272 0.03007 0.00141 44 4XZ 0.02668 -0.26895 -0.05092 -0.15468 0.12335 45 4YZ 0.01625 -0.02325 0.01723 0.14001 -0.14742 46 4 C 1S 0.02667 -0.01122 -0.02464 -0.07249 -0.01603 47 2S 0.26611 0.07151 -0.25050 -0.81673 -0.07243 48 2PX 0.11769 -0.12488 -0.04299 -0.01027 -0.02963 49 2PY -0.04112 -0.02244 -0.09548 -0.03950 -0.08145 50 2PZ -0.01237 0.08290 -0.04896 0.03176 -0.10442 51 3S -1.11931 0.86260 1.01258 3.19381 0.56858 52 3PX -0.84187 0.40376 0.26480 -0.45803 -0.23697 53 3PY 0.38663 -0.46363 0.76086 0.39296 0.47672 54 3PZ 0.39175 -0.31571 0.39622 -0.50669 -0.31926 55 4XX -0.04671 -0.06528 -0.14217 0.07924 -0.07856 56 4YY -0.02209 0.00950 -0.07456 -0.05328 -0.01819 57 4ZZ 0.09273 0.05097 0.20245 -0.07149 0.07151 58 4XY -0.01804 -0.24658 -0.04960 -0.06399 -0.09702 59 4XZ 0.12628 0.21522 -0.06412 0.09292 0.02102 60 4YZ 0.08594 -0.09047 0.20941 -0.06893 -0.11639 61 5 C 1S -0.03751 0.01806 0.01439 0.04385 -0.00135 62 2S -0.40181 0.26655 0.21515 0.57961 -0.05879 63 2PX -0.06150 0.02318 0.06361 -0.04950 0.02099 64 2PY 0.05474 0.04798 -0.02344 -0.07087 0.04213 65 2PZ 0.02892 0.03288 0.08319 0.04601 -0.03737 66 3S 1.62890 -1.32454 -0.56475 -1.52772 0.00862 67 3PX -0.35365 0.07788 -0.21851 0.42245 0.03663 68 3PY 0.32925 0.16649 -0.21790 -0.27586 -0.14863 69 3PZ 0.14361 -0.24236 -0.51274 -0.17294 0.21674 70 4XX -0.01127 0.02231 0.27535 -0.08048 -0.10980 71 4YY -0.01627 -0.02045 -0.03644 0.06393 0.00233 72 4ZZ -0.00792 0.00590 -0.22294 0.05104 0.11804 73 4XY -0.05451 0.09426 -0.02236 -0.01828 0.23336 74 4XZ 0.06727 -0.00402 0.06101 -0.04915 -0.14014 75 4YZ -0.03069 -0.06059 -0.33663 0.06727 0.10665 76 6 C 1S -0.03751 -0.01806 0.01439 0.04385 -0.00135 77 2S -0.40181 -0.26655 0.21515 0.57961 -0.05879 78 2PX -0.06150 -0.02319 0.06361 -0.04950 0.02099 79 2PY -0.05475 0.04799 0.02343 0.07086 -0.04213 80 2PZ 0.02891 -0.03286 0.08320 0.04602 -0.03738 81 3S 1.62891 1.32455 -0.56474 -1.52773 0.00864 82 3PX -0.35365 -0.07788 -0.21851 0.42246 0.03663 83 3PY -0.32928 0.16644 0.21802 0.27589 0.14859 84 3PZ 0.14353 0.24240 -0.51269 -0.17288 0.21678 85 4XX -0.01127 -0.02231 0.27535 -0.08048 -0.10980 86 4YY -0.01629 0.02047 -0.03658 0.06396 0.00237 87 4ZZ -0.00790 -0.00592 -0.22281 0.05101 0.11800 88 4XY 0.05449 0.09426 0.02235 0.01829 -0.23333 89 4XZ 0.06728 0.00404 0.06101 -0.04914 -0.14019 90 4YZ 0.03069 -0.06059 0.33668 -0.06726 -0.10668 91 7 H 1S 0.05360 -0.02693 -0.23620 -0.42404 -0.12857 92 2S -0.06269 -0.11388 -0.38282 -0.37613 -0.23387 93 8 H 1S 0.13297 0.19770 0.26487 -0.04477 0.09251 94 2S 0.14181 0.38151 0.43099 0.20568 -0.05068 95 9 H 1S 0.13297 -0.19770 0.26487 -0.04477 0.09251 96 2S 0.14181 -0.38151 0.43099 0.20569 -0.05067 97 10 H 1S 0.05360 0.02693 -0.23620 -0.42404 -0.12857 98 2S -0.06269 0.11388 -0.38282 -0.37613 -0.23387 99 11 H 1S -0.16750 0.02434 -0.03924 0.18678 0.00670 100 2S -0.14893 0.02038 -0.10373 0.03801 0.10953 101 12 H 1S -0.13283 -0.09348 0.13042 0.18647 -0.05644 102 2S -0.12768 -0.14548 0.30032 0.14922 -0.03821 103 13 H 1S -0.16750 -0.02434 -0.03924 0.18678 0.00670 104 2S -0.14893 -0.02038 -0.10373 0.03801 0.10953 105 14 H 1S -0.13283 0.09348 0.13042 0.18647 -0.05644 106 2S -0.12767 0.14548 0.30032 0.14922 -0.03820 107 15 C 1S 0.00672 -0.01073 0.01167 0.06443 0.01538 108 2S 0.11362 -0.08027 0.22983 0.71134 0.01520 109 2PX 0.01939 0.03633 0.12346 -0.12203 0.00627 110 2PY -0.03260 -0.03221 0.00377 -0.02923 0.19574 111 2PZ 0.00144 -0.07816 0.04427 0.04491 0.04556 112 3S -0.11418 -0.07963 -0.20761 -3.11219 -0.61901 113 3PX 0.02636 -0.20129 -0.20701 0.52095 -0.18643 114 3PY -0.05650 -0.50165 -0.15832 -0.93738 -0.69317 115 3PZ 0.01666 0.25371 -0.05103 -0.60923 -0.10105 116 4XX 0.14208 -0.12339 -0.01611 -0.01043 -0.03835 117 4YY -0.02898 0.03495 0.03541 0.06827 0.16136 118 4ZZ -0.11272 0.06439 -0.01087 -0.02639 -0.11952 119 4XY 0.04339 0.10331 0.11357 0.00186 0.01233 120 4XZ 0.11426 -0.06554 -0.04722 0.09795 -0.07208 121 4YZ -0.12722 0.12949 -0.04474 -0.12666 -0.21731 122 16 O 1S -0.00064 -0.00689 0.01367 -0.03141 0.03847 123 2S 0.04995 -0.28887 0.24893 -0.36307 0.56542 124 2PX 0.07622 -0.17226 0.00509 -0.06029 -0.04775 125 2PY 0.00701 0.04873 -0.06950 -0.06582 -0.12616 126 2PZ 0.00866 -0.01231 -0.01683 0.17494 0.01612 127 3S 0.03633 0.41384 -0.71058 1.43790 -1.80093 128 3PX -0.12270 0.48891 0.15982 0.80599 0.44341 129 3PY -0.04707 0.00937 0.33701 0.19145 0.88170 130 3PZ 0.02359 -0.09509 -0.04422 -0.63847 -0.23269 131 4XX -0.06338 -0.01651 0.11581 -0.22649 0.15221 132 4YY 0.02325 -0.03756 0.05314 -0.15560 0.19472 133 4ZZ 0.06299 -0.12790 0.00084 0.08789 0.04993 134 4XY 0.01334 0.10827 0.02826 0.02415 0.03287 135 4XZ -0.11432 0.22274 -0.02623 -0.01599 -0.14992 136 4YZ 0.07248 0.07299 -0.06774 0.07278 -0.11664 137 17 C 1S 0.00887 0.00000 -0.01157 -0.03472 -0.04005 138 2S 0.19942 0.00000 -0.07227 -0.28431 -0.53827 139 2PX 0.08695 0.00000 0.10207 -0.03973 0.08951 140 2PY 0.00000 0.04704 0.00000 0.00001 0.00001 141 2PZ 0.01501 0.00001 -0.03740 -0.09248 -0.08577 142 3S -0.48614 -0.00001 0.88580 1.36818 2.95269 143 3PX -0.14119 0.00000 -0.03348 0.51488 0.33985 144 3PY 0.00000 0.24646 0.00003 -0.00003 0.00008 145 3PZ -0.03584 0.00003 -0.27886 0.30225 -0.66487 146 4XX -0.07443 0.00000 -0.05960 -0.06022 -0.04930 147 4YY 0.04823 0.00003 0.12728 0.03822 0.20145 148 4ZZ 0.01569 -0.00003 -0.07412 0.02634 -0.14150 149 4XY 0.00000 -0.06876 0.00000 0.00000 0.00001 150 4XZ 0.00996 -0.00001 0.03386 0.02121 -0.06573 151 4YZ 0.00000 -0.17931 0.00003 0.00000 0.00004 152 18 C 1S 0.00672 0.01073 0.01167 0.06443 0.01538 153 2S 0.11362 0.08027 0.22983 0.71133 0.01520 154 2PX 0.01939 -0.03634 0.12346 -0.12203 0.00627 155 2PY 0.03260 -0.03223 -0.00379 0.02922 -0.19575 156 2PZ 0.00144 0.07815 0.04427 0.04491 0.04551 157 3S -0.11417 0.07963 -0.20761 -3.11219 -0.61901 158 3PX 0.02636 0.20129 -0.20701 0.52095 -0.18643 159 3PY 0.05650 -0.50159 0.15833 0.93752 0.69319 160 3PZ 0.01668 -0.25382 -0.05099 -0.60902 -0.10089 161 4XX 0.14208 0.12339 -0.01611 -0.01043 -0.03835 162 4YY -0.02903 -0.03500 0.03539 0.06822 0.16127 163 4ZZ -0.11267 -0.06434 -0.01085 -0.02634 -0.11944 164 4XY -0.04341 0.10330 -0.11356 -0.00188 -0.01232 165 4XZ 0.11425 0.06556 -0.04724 0.09795 -0.07209 166 4YZ 0.12725 0.12950 0.04475 0.12669 0.21739 167 19 H 1S 0.05833 0.09418 0.03931 0.25292 0.07672 168 2S 0.04735 0.18897 0.01566 0.19472 0.04687 169 20 H 1S 0.05919 0.00000 -0.02920 -0.25767 -0.09754 170 2S 0.09369 0.00000 0.04217 -0.30434 -0.14800 171 21 H 1S 0.09141 0.00000 -0.06900 -0.02024 -0.24030 172 2S -0.01958 0.00000 -0.19785 0.10423 -0.35650 173 22 H 1S 0.05833 -0.09418 0.03931 0.25292 0.07672 174 2S 0.04735 -0.18897 0.01566 0.19472 0.04687 175 23 O 1S -0.00064 0.00689 0.01367 -0.03141 0.03847 176 2S 0.04995 0.28887 0.24893 -0.36307 0.56542 177 2PX 0.07622 0.17226 0.00509 -0.06029 -0.04775 178 2PY -0.00701 0.04872 0.06951 0.06578 0.12615 179 2PZ 0.00866 0.01232 -0.01682 0.17495 0.01615 180 3S 0.03633 -0.41383 -0.71059 1.43791 -1.80092 181 3PX -0.12270 -0.48892 0.15982 0.80599 0.44340 182 3PY 0.04706 0.00935 -0.33700 -0.19130 -0.88164 183 3PZ 0.02360 0.09510 -0.04430 -0.63851 -0.23288 184 4XX -0.06338 0.01650 0.11582 -0.22650 0.15221 185 4YY 0.02328 0.03753 0.05312 -0.15558 0.19467 186 4ZZ 0.06296 0.12793 0.00087 0.08786 0.04998 187 4XY -0.01332 0.10832 -0.02826 -0.02414 -0.03283 188 4XZ -0.11432 -0.22271 -0.02624 -0.01600 -0.14993 189 4YZ -0.07249 0.07296 0.06775 -0.07285 0.11667 126 127 128 129 130 V V V V V Eigenvalues -- 1.70706 1.70786 1.71253 1.74657 1.74988 1 1 C 1S 0.01098 -0.00848 0.00758 0.01560 -0.02477 2 2S 0.15022 -0.16493 0.01044 0.20798 -0.13504 3 2PX -0.09917 -0.08638 -0.08787 0.19868 -0.16737 4 2PY -0.06736 0.01829 0.05246 0.03017 -0.06210 5 2PZ -0.13287 -0.12088 0.10613 -0.11180 0.07726 6 3S -0.58154 -0.15806 -0.15426 -0.82183 1.34007 7 3PX -0.06888 0.16777 0.06262 -0.04319 -0.15691 8 3PY 0.46209 -0.53459 -0.35155 -0.32172 0.94542 9 3PZ 0.40434 0.02856 -0.27675 0.15484 -0.01116 10 4XX -0.10309 0.04805 0.07164 -0.09154 -0.20324 11 4YY 0.07400 -0.04579 -0.07339 -0.01928 0.07461 12 4ZZ 0.03126 -0.00641 0.01705 0.10265 0.10547 13 4XY 0.14394 0.21568 0.21711 -0.14150 -0.01054 14 4XZ -0.04593 0.08059 0.02290 0.17223 -0.17513 15 4YZ 0.17705 -0.09189 -0.18178 0.08518 0.10824 16 2 C 1S 0.00000 -0.01729 0.00495 -0.00034 0.03666 17 2S -0.17426 -0.36701 0.21094 -0.12382 0.44825 18 2PX -0.04043 -0.04510 -0.02804 -0.05802 0.02314 19 2PY 0.07890 0.02624 -0.06075 0.03987 -0.04748 20 2PZ 0.14035 0.08081 -0.18777 -0.01692 -0.02082 21 3S 0.15847 2.02879 -0.13843 0.25731 -3.03296 22 3PX 0.08726 0.16708 0.09113 0.11996 -0.18603 23 3PY -0.23008 1.26663 0.15228 0.00280 -1.47939 24 3PZ 0.01739 -1.29526 0.03542 -0.21205 1.78079 25 4XX -0.07312 0.12098 0.15651 0.01950 -0.14012 26 4YY -0.08301 0.02419 0.09263 -0.04974 -0.02800 27 4ZZ 0.18664 -0.11081 -0.27358 0.03578 0.13801 28 4XY -0.04969 -0.00182 0.01369 0.09425 0.05557 29 4XZ -0.26776 -0.19997 -0.26142 -0.28153 -0.00650 30 4YZ -0.02477 -0.02726 0.07666 0.16051 0.05264 31 3 C 1S 0.00000 0.01729 0.00495 -0.00034 -0.03666 32 2S -0.17427 0.36700 0.21095 -0.12381 -0.44825 33 2PX -0.04043 0.04510 -0.02804 -0.05802 -0.02314 34 2PY -0.07894 0.02625 0.06080 -0.03987 -0.04748 35 2PZ 0.14034 -0.08079 -0.18775 -0.01693 0.02081 36 3S 0.15854 -2.02878 -0.13849 0.25726 3.03296 37 3PX 0.08727 -0.16708 0.09113 0.11996 0.18603 38 3PY 0.23003 1.26635 -0.15225 -0.00272 -1.47898 39 3PZ 0.01740 1.29555 0.03543 -0.21201 -1.78113 40 4XX -0.07312 -0.12098 0.15650 0.01950 0.14012 41 4YY -0.08302 -0.02418 0.09266 -0.04967 0.02798 42 4ZZ 0.18665 0.11081 -0.27361 0.03572 -0.13799 43 4XY 0.04975 -0.00187 -0.01363 -0.09419 0.05557 44 4XZ -0.26776 0.19997 -0.26142 -0.28155 0.00651 45 4YZ 0.02470 -0.02729 -0.07657 -0.16053 0.05268 46 4 C 1S 0.01098 0.00848 0.00758 0.01560 0.02477 47 2S 0.15021 0.16493 0.01044 0.20798 0.13504 48 2PX -0.09917 0.08638 -0.08787 0.19868 0.16737 49 2PY 0.06739 0.01827 -0.05248 -0.03014 -0.06209 50 2PZ -0.13286 0.12087 0.10612 -0.11180 -0.07727 51 3S -0.58155 0.15806 -0.15425 -0.82182 -1.34008 52 3PX -0.06887 -0.16778 0.06261 -0.04319 0.15690 53 3PY -0.46216 -0.53460 0.35160 0.32166 0.94542 54 3PZ 0.40423 -0.02867 -0.27667 0.15492 0.01138 55 4XX -0.10309 -0.04806 0.07164 -0.09154 0.20324 56 4YY 0.07407 0.04583 -0.07346 -0.01924 -0.07465 57 4ZZ 0.03119 0.00638 0.01712 0.10261 -0.10543 58 4XY -0.14394 0.21570 -0.21711 0.14146 -0.01058 59 4XZ -0.04596 -0.08054 0.02285 0.17226 0.17513 60 4YZ -0.17704 -0.09189 0.18176 -0.08522 0.10825 61 5 C 1S -0.00447 0.00809 -0.00119 0.00516 0.04970 62 2S 0.05157 0.26075 0.12448 0.22282 0.65754 63 2PX -0.08055 -0.15752 0.02046 -0.18725 -0.05816 64 2PY -0.06334 -0.00707 -0.13258 0.12366 0.02566 65 2PZ 0.07780 -0.10848 0.00773 0.10510 0.13208 66 3S 0.31628 -0.71310 -0.07592 -0.06684 -1.72742 67 3PX -0.08001 0.91988 0.00384 0.19704 -0.33356 68 3PY 0.32575 0.31397 0.09174 -0.10032 0.46295 69 3PZ -0.23393 1.13130 0.14830 -0.08134 -0.92977 70 4XX -0.02630 -0.14215 0.10606 -0.18054 0.03607 71 4YY 0.03292 0.02264 -0.17386 0.25621 -0.01629 72 4ZZ -0.02664 0.11944 0.04407 -0.08008 0.00920 73 4XY -0.35874 -0.03897 -0.02352 0.16470 0.07971 74 4XZ 0.16145 -0.01295 -0.13916 0.09026 -0.04731 75 4YZ 0.02035 0.02997 0.17307 -0.06071 0.05127 76 6 C 1S -0.00447 -0.00809 -0.00119 0.00516 -0.04970 77 2S 0.05158 -0.26074 0.12447 0.22283 -0.65754 78 2PX -0.08056 0.15752 0.02046 -0.18725 0.05816 79 2PY 0.06332 -0.00710 0.13258 -0.12368 0.02569 80 2PZ 0.07781 0.10848 0.00776 0.10508 -0.13207 81 3S 0.31626 0.71310 -0.07589 -0.06686 1.72742 82 3PX -0.07998 -0.91988 0.00381 0.19704 0.33357 83 3PY -0.32571 0.31422 -0.09177 0.10033 0.46274 84 3PZ -0.23397 -1.13124 0.14825 -0.08133 0.92987 85 4XX -0.02630 0.14214 0.10606 -0.18054 -0.03607 86 4YY 0.03293 -0.02265 -0.17379 0.25618 0.01627 87 4ZZ -0.02665 -0.11943 0.04400 -0.08005 -0.00918 88 4XY 0.35870 -0.03896 0.02355 -0.16472 0.07969 89 4XZ 0.16153 0.01295 -0.13916 0.09023 0.04733 90 4YZ -0.02033 0.02999 -0.17312 0.06080 0.05128 91 7 H 1S 0.11347 -0.07910 -0.00924 0.03359 0.01392 92 2S 0.22475 -0.19221 -0.14503 -0.05853 0.24995 93 8 H 1S -0.15433 0.25189 0.19646 0.11835 -0.28206 94 2S -0.07288 0.49148 0.01656 -0.00476 -0.57031 95 9 H 1S -0.15432 -0.25190 0.19645 0.11834 0.28206 96 2S -0.07286 -0.49148 0.01654 -0.00477 0.57031 97 10 H 1S 0.11346 0.07910 -0.00924 0.03359 -0.01392 98 2S 0.22475 0.19222 -0.14502 -0.05852 -0.24995 99 11 H 1S -0.04064 0.23784 0.09383 0.04090 -0.01084 100 2S -0.15036 0.33845 0.03770 -0.04893 -0.22871 101 12 H 1S 0.07349 0.17279 -0.03898 -0.01059 -0.30573 102 2S -0.01000 0.45007 -0.00990 -0.03154 -0.40384 103 13 H 1S -0.04063 -0.23784 0.09382 0.04090 0.01084 104 2S -0.15035 -0.33846 0.03769 -0.04893 0.22871 105 14 H 1S 0.07349 -0.17279 -0.03898 -0.01060 0.30573 106 2S -0.00998 -0.45007 -0.00991 -0.03155 0.40384 107 15 C 1S -0.00808 -0.01524 -0.02129 -0.02538 0.02432 108 2S -0.16633 -0.18522 -0.44842 -0.44453 0.11065 109 2PX 0.05236 -0.10987 -0.05825 -0.08422 -0.03401 110 2PY 0.13655 0.00484 0.09748 -0.02519 0.02983 111 2PZ 0.00770 0.03588 -0.15265 -0.13187 0.00303 112 3S 0.59018 -0.38354 0.67939 0.90684 -0.27748 113 3PX -0.16710 1.50532 -0.15357 0.32455 0.69424 114 3PY 0.14516 -0.12757 -0.21960 0.04878 0.05877 115 3PZ -0.13135 -0.37951 0.44490 0.27647 0.21408 116 4XX -0.08442 0.02898 0.05874 0.08350 0.06211 117 4YY 0.18370 -0.00040 -0.13206 -0.20824 -0.00941 118 4ZZ -0.07276 -0.08134 0.08264 0.12791 -0.01930 119 4XY -0.09366 0.05195 -0.22873 0.07377 0.19462 120 4XZ -0.12039 0.08863 0.05990 0.08382 0.22621 121 4YZ -0.15506 -0.06042 -0.11489 -0.09058 -0.03645 122 16 O 1S 0.00334 -0.03414 0.01679 0.00132 -0.00703 123 2S 0.07267 -0.65997 0.11944 -0.00752 -0.00682 124 2PX 0.04087 -0.09076 -0.02610 -0.00184 0.06820 125 2PY 0.02269 0.07700 0.00544 0.00021 0.02870 126 2PZ -0.06717 0.06845 -0.03391 -0.00765 0.09270 127 3S -0.23735 1.97519 -0.54381 0.06769 0.24840 128 3PX -0.23940 0.57285 -0.14795 -0.01309 0.19064 129 3PY -0.08738 -0.26876 0.11054 -0.05220 0.01588 130 3PZ 0.24432 -0.24999 0.15673 0.03410 -0.30691 131 4XX 0.04056 -0.27999 0.05298 0.00341 -0.23788 132 4YY 0.06386 -0.16368 0.03224 -0.05257 0.20324 133 4ZZ -0.05499 0.01425 0.02796 0.06209 0.02194 134 4XY -0.03800 0.12655 -0.02949 -0.01214 -0.04195 135 4XZ -0.01584 0.07778 -0.05523 0.00047 -0.06566 136 4YZ -0.04789 0.22127 -0.04300 -0.06910 0.21092 137 17 C 1S 0.01049 0.00000 0.01608 0.01504 0.00000 138 2S 0.03576 0.00000 0.09698 0.24281 0.00000 139 2PX -0.06194 0.00000 -0.00173 0.07997 0.00000 140 2PY 0.00000 -0.02679 0.00000 0.00000 0.09780 141 2PZ 0.04066 0.00000 0.00646 -0.00334 0.00001 142 3S -0.49477 0.00000 -0.29990 -0.57379 0.00000 143 3PX -0.00483 0.00000 -0.22099 -0.45391 0.00000 144 3PY 0.00001 -0.03246 0.00003 0.00002 0.23015 145 3PZ -0.11190 0.00000 -0.30934 -0.22225 0.00002 146 4XX 0.07759 0.00000 0.06367 -0.03801 0.00000 147 4YY -0.06852 0.00001 0.01514 0.10108 0.00002 148 4ZZ -0.02354 -0.00001 -0.04992 -0.06218 -0.00002 149 4XY 0.00001 -0.05272 0.00000 -0.00001 -0.02420 150 4XZ -0.07505 -0.00001 -0.01976 0.10681 0.00000 151 4YZ 0.00000 -0.06105 0.00001 0.00002 -0.09226 152 18 C 1S -0.00808 0.01524 -0.02129 -0.02538 -0.02432 153 2S -0.16633 0.18522 -0.44841 -0.44453 -0.11066 154 2PX 0.05235 0.10988 -0.05825 -0.08422 0.03401 155 2PY -0.13655 0.00485 -0.09745 0.02522 0.02984 156 2PZ 0.00767 -0.03588 -0.15268 -0.13187 -0.00302 157 3S 0.59016 0.38353 0.67939 0.90682 0.27749 158 3PX -0.16704 -1.50532 -0.15361 0.32456 -0.69423 159 3PY -0.14512 -0.12766 0.21950 -0.04884 0.05882 160 3PZ -0.13140 0.37947 0.44497 0.27646 -0.21406 161 4XX -0.08442 -0.02899 0.05874 0.08350 -0.06211 162 4YY 0.18363 0.00044 -0.13210 -0.20828 0.00942 163 4ZZ -0.07270 0.08131 0.08269 0.12795 0.01928 164 4XY 0.09368 0.05197 0.22871 -0.07379 0.19467 165 4XZ -0.12036 -0.08863 0.05995 0.08381 -0.22616 166 4YZ 0.15513 -0.06044 0.11483 0.09050 -0.03645 167 19 H 1S -0.16253 -0.03378 -0.08073 -0.16824 0.10877 168 2S -0.08989 -0.05418 0.13950 0.03692 0.04566 169 20 H 1S 0.09305 0.00000 0.13889 0.14550 0.00000 170 2S 0.12999 0.00000 0.20840 0.24481 0.00000 171 21 H 1S 0.00808 0.00000 -0.07584 -0.04495 0.00000 172 2S 0.05940 0.00000 -0.07553 -0.14581 0.00000 173 22 H 1S -0.16253 0.03378 -0.08073 -0.16824 -0.10877 174 2S -0.08989 0.05417 0.13950 0.03692 -0.04566 175 23 O 1S 0.00334 0.03414 0.01679 0.00132 0.00703 176 2S 0.07265 0.65997 0.11946 -0.00752 0.00682 177 2PX 0.04087 0.09076 -0.02609 -0.00184 -0.06820 178 2PY -0.02268 0.07701 -0.00543 -0.00021 0.02872 179 2PZ -0.06717 -0.06843 -0.03392 -0.00765 -0.09270 180 3S -0.23728 -1.97518 -0.54386 0.06769 -0.24840 181 3PX -0.23938 -0.57285 -0.14796 -0.01309 -0.19064 182 3PY 0.08734 -0.26881 -0.11059 0.05219 0.01581 183 3PZ 0.24433 0.24993 0.15671 0.03410 0.30691 184 4XX 0.04055 0.27999 0.05299 0.00340 0.23788 185 4YY 0.06384 0.16360 0.03223 -0.05259 -0.20332 186 4ZZ -0.05497 -0.01416 0.02798 0.06211 -0.02186 187 4XY 0.03800 0.12657 0.02951 0.01214 -0.04196 188 4XZ -0.01583 -0.07775 -0.05522 0.00047 0.06565 189 4YZ 0.04791 0.22131 0.04301 0.06907 0.21087 131 132 133 134 135 V V V V V Eigenvalues -- 1.76173 1.79894 1.83462 1.85149 1.86530 1 1 C 1S 0.01798 -0.01218 -0.03217 0.01033 -0.00935 2 2S 0.21538 -0.19752 -0.02799 0.07936 -0.10211 3 2PX 0.04559 0.03660 0.09220 0.02648 0.00906 4 2PY -0.01516 -0.07413 0.12266 0.01930 -0.07388 5 2PZ 0.05329 0.16284 0.01245 0.01919 -0.04250 6 3S -0.47854 0.75897 0.67526 -0.42672 0.45782 7 3PX 0.07647 -0.30605 -0.28361 -0.68277 -0.51129 8 3PY 0.31504 0.70053 -0.29189 -0.35909 1.06886 9 3PZ 0.50626 -0.20055 0.07211 -0.01983 0.63796 10 4XX 0.29827 0.01355 -0.00965 -0.02806 -0.04949 11 4YY 0.07287 0.06662 0.03401 0.03393 -0.02107 12 4ZZ -0.35330 -0.04992 -0.06069 0.00903 0.04805 13 4XY -0.00996 -0.05181 -0.07306 -0.13565 -0.17007 14 4XZ 0.08646 0.09207 0.06801 0.13982 0.10828 15 4YZ 0.34201 -0.13448 -0.07072 -0.06415 0.19913 16 2 C 1S 0.00683 -0.00072 0.00417 -0.00210 0.02180 17 2S 0.05459 0.10974 0.11942 0.12139 0.00997 18 2PX 0.00210 -0.01657 -0.04406 -0.02712 -0.02049 19 2PY -0.14463 -0.03225 -0.05423 0.01126 -0.07643 20 2PZ -0.09128 0.04962 -0.00996 -0.06872 0.09442 21 3S -1.06594 -0.16170 -0.38755 0.00985 -1.62554 22 3PX -0.07060 0.02846 0.11469 0.19737 0.06342 23 3PY -0.79999 -0.19694 0.23040 0.01871 -0.58377 24 3PZ 0.94015 0.40362 0.09526 0.12653 0.87899 25 4XX 0.02334 -0.07097 0.00244 0.01437 -0.05921 26 4YY -0.08245 0.09211 0.09383 0.01683 -0.06401 27 4ZZ 0.04578 -0.03229 -0.12065 -0.03669 0.10344 28 4XY -0.00792 0.01410 0.00624 -0.00594 -0.00337 29 4XZ -0.01050 -0.03252 -0.06841 -0.28210 -0.06773 30 4YZ -0.11505 -0.26278 -0.09192 0.01221 -0.01244 31 3 C 1S -0.00683 -0.00072 0.00417 0.00210 -0.02180 32 2S -0.05458 0.10974 0.11942 -0.12139 -0.00996 33 2PX -0.00210 -0.01657 -0.04406 0.02712 0.02049 34 2PY -0.14465 0.03224 0.05423 0.01124 -0.07641 35 2PZ 0.09125 0.04963 -0.00994 0.06872 -0.09444 36 3S 1.06594 -0.16172 -0.38755 -0.00984 1.62554 37 3PX 0.07060 0.02846 0.11469 -0.19737 -0.06342 38 3PY -0.79977 0.19686 -0.23043 0.01874 -0.58356 39 3PZ -0.94033 0.40368 0.09521 -0.12653 -0.87912 40 4XX -0.02334 -0.07097 0.00244 -0.01437 0.05921 41 4YY 0.08249 0.09200 0.09380 -0.01683 0.06402 42 4ZZ -0.04582 -0.03218 -0.12061 0.03670 -0.10345 43 4XY -0.00792 -0.01410 -0.00622 -0.00600 -0.00338 44 4XZ 0.01050 -0.03252 -0.06840 0.28210 0.06773 45 4YZ -0.11502 0.26281 0.09198 0.01219 -0.01240 46 4 C 1S -0.01798 -0.01218 -0.03217 -0.01033 0.00935 47 2S -0.21538 -0.19752 -0.02799 -0.07936 0.10211 48 2PX -0.04559 0.03660 0.09220 -0.02648 -0.00906 49 2PY -0.01515 0.07409 -0.12267 0.01931 -0.07389 50 2PZ -0.05330 0.16286 0.01242 -0.01919 0.04248 51 3S 0.47854 0.75898 0.67527 0.42671 -0.45783 52 3PX -0.07647 -0.30605 -0.28360 0.68277 0.51129 53 3PY 0.31515 -0.70049 0.29187 -0.35909 1.06901 54 3PZ -0.50619 -0.20071 0.07218 0.01975 -0.63772 55 4XX -0.29827 0.01356 -0.00965 0.02806 0.04949 56 4YY -0.07301 0.06657 0.03398 -0.03391 0.02099 57 4ZZ 0.35343 -0.04987 -0.06066 -0.00905 -0.04798 58 4XY -0.00994 0.05179 0.07304 -0.13562 -0.17004 59 4XZ -0.08646 0.09208 0.06803 -0.13985 -0.10832 60 4YZ 0.34190 0.13451 0.07074 -0.06416 0.19914 61 5 C 1S 0.00629 -0.00155 0.00670 0.05940 0.08398 62 2S 0.04337 0.00008 -0.17736 0.46410 0.74631 63 2PX 0.00465 -0.01015 0.00298 0.03391 -0.05443 64 2PY 0.03132 -0.02099 0.13844 0.02885 0.05327 65 2PZ -0.03676 -0.00568 0.03541 -0.07481 -0.05143 66 3S -0.26965 -0.05038 0.12288 -2.30047 -2.66942 67 3PX 0.33929 0.15270 -0.07508 0.22108 0.50492 68 3PY -0.13050 0.16308 -0.20973 0.40603 0.27075 69 3PZ 0.59746 0.08057 -0.05995 -0.00979 0.47313 70 4XX 0.12812 -0.10623 -0.10481 0.04006 0.15620 71 4YY -0.02429 0.03066 0.27078 -0.04988 -0.06398 72 4ZZ -0.10556 0.06737 -0.16067 0.03919 -0.04670 73 4XY -0.02145 -0.17373 0.06998 0.10411 0.10704 74 4XZ 0.06290 0.12160 0.06932 -0.14468 -0.25106 75 4YZ -0.18303 0.15719 -0.06509 0.05851 -0.07511 76 6 C 1S -0.00629 -0.00155 0.00670 -0.05940 -0.08398 77 2S -0.04337 0.00009 -0.17737 -0.46409 -0.74631 78 2PX -0.00465 -0.01015 0.00298 -0.03391 0.05443 79 2PY 0.03131 0.02099 -0.13845 0.02884 0.05326 80 2PZ 0.03677 -0.00567 0.03538 0.07482 0.05144 81 3S 0.26965 -0.05038 0.12293 2.30047 2.66942 82 3PX -0.33929 0.15270 -0.07509 -0.22108 -0.50492 83 3PY -0.13037 -0.16310 0.20976 0.40603 0.27086 84 3PZ -0.59749 0.08054 -0.05990 0.00989 -0.47306 85 4XX -0.12812 -0.10623 -0.10481 -0.04006 -0.15620 86 4YY 0.02437 0.03072 0.27075 0.04985 0.06401 87 4ZZ 0.10548 0.06730 -0.16065 -0.03917 0.04667 88 4XY -0.02144 0.17370 -0.07000 0.10407 0.10699 89 4XZ -0.06291 0.12164 0.06931 0.14470 0.25108 90 4YZ -0.18306 -0.15720 0.06520 0.05853 -0.07510 91 7 H 1S 0.08337 0.04058 -0.15604 -0.07674 0.22361 92 2S 0.15283 0.19418 -0.17886 -0.10006 0.29831 93 8 H 1S -0.26443 -0.28793 0.01516 -0.00894 -0.14493 94 2S -0.40445 -0.09018 0.07201 -0.03294 -0.24281 95 9 H 1S 0.26443 -0.28793 0.01516 0.00894 0.14493 96 2S 0.40445 -0.09018 0.07201 0.03294 0.24281 97 10 H 1S -0.08337 0.04058 -0.15604 0.07674 -0.22361 98 2S -0.15283 0.19418 -0.17886 0.10006 -0.29831 99 11 H 1S 0.17675 0.03123 0.04672 0.16595 0.38135 100 2S 0.23786 0.02894 -0.04454 0.23424 0.30266 101 12 H 1S 0.14836 -0.04003 0.04196 -0.19768 -0.19668 102 2S 0.12970 -0.05741 0.04023 -0.04007 0.02398 103 13 H 1S -0.17675 0.03123 0.04672 -0.16595 -0.38135 104 2S -0.23786 0.02894 -0.04454 -0.23423 -0.30266 105 14 H 1S -0.14837 -0.04003 0.04196 0.19768 0.19668 106 2S -0.12970 -0.05741 0.04023 0.04007 -0.02398 107 15 C 1S 0.02751 0.00712 0.02268 -0.08280 -0.02814 108 2S 0.29785 0.09474 0.13420 -0.83863 -0.15491 109 2PX 0.04768 -0.04407 -0.13448 0.05271 -0.02853 110 2PY 0.07821 -0.12647 0.01879 0.00364 -0.07623 111 2PZ -0.03640 -0.03906 0.03959 0.09843 0.10939 112 3S -1.39063 -0.55249 -0.14360 3.43779 1.23770 113 3PX -0.38131 -0.18054 -0.15769 -0.60180 0.89402 114 3PY -0.07883 0.05393 0.04798 -0.55544 -0.87513 115 3PZ 0.29471 -0.21657 -0.05663 -0.64466 -0.15586 116 4XX 0.13873 0.14455 -0.03307 0.01366 -0.04919 117 4YY -0.03664 -0.18656 0.15457 0.04065 0.04144 118 4ZZ -0.10309 0.02033 -0.10515 -0.06816 -0.03353 119 4XY 0.05284 0.23404 -0.27666 0.16858 -0.20855 120 4XZ -0.05472 -0.08033 0.15330 -0.29580 0.04805 121 4YZ -0.19037 0.04604 0.12874 0.04877 0.14056 122 16 O 1S 0.00905 0.03510 0.02334 0.02999 -0.01801 123 2S -0.08613 0.45589 0.42526 0.20161 -0.23912 124 2PX -0.10478 -0.12221 0.08270 -0.09664 -0.03273 125 2PY 0.06527 -0.05102 0.01170 0.05405 -0.11905 126 2PZ 0.04511 -0.00213 0.01528 -0.04783 0.03371 127 3S 0.00261 -1.59963 -1.33396 -1.13334 0.86865 128 3PX 0.27395 0.49029 -0.33380 -0.13468 0.16578 129 3PY -0.00337 0.61878 0.22856 0.13814 0.15927 130 3PZ -0.14905 -0.17793 -0.03841 0.31698 -0.09615 131 4XX -0.02222 0.18021 0.13529 0.07810 0.01517 132 4YY 0.10861 0.15912 0.23810 0.26603 -0.31752 133 4ZZ -0.08786 -0.03349 -0.10245 -0.14953 0.11863 134 4XY -0.04393 -0.09526 -0.06588 -0.12367 0.21414 135 4XZ 0.08833 -0.04898 -0.02514 0.02440 -0.08910 136 4YZ 0.03198 -0.16957 0.06326 0.01348 -0.04343 137 17 C 1S 0.00000 -0.05296 -0.03380 0.00000 0.00000 138 2S 0.00000 -0.57889 -0.54021 0.00001 0.00000 139 2PX 0.00000 0.06330 -0.14568 0.00000 0.00000 140 2PY 0.06280 0.00002 0.00000 0.08429 -0.07352 141 2PZ 0.00001 -0.13305 0.02388 0.00001 -0.00001 142 3S 0.00000 2.89232 1.47141 -0.00002 0.00000 143 3PX 0.00000 0.27033 0.90588 -0.00001 0.00000 144 3PY 0.24217 0.00006 0.00001 0.07996 -0.13071 145 3PZ 0.00003 -0.56879 -0.03863 0.00001 -0.00001 146 4XX 0.00000 0.01963 0.29546 0.00000 0.00000 147 4YY 0.00002 0.20672 -0.28606 0.00003 -0.00001 148 4ZZ -0.00002 -0.20071 0.02654 -0.00002 0.00001 149 4XY -0.03425 -0.00001 0.00003 -0.08727 0.02870 150 4XZ 0.00000 0.04931 -0.27300 -0.00001 0.00000 151 4YZ -0.11081 0.00005 -0.00004 -0.12904 0.05829 152 18 C 1S -0.02751 0.00712 0.02269 0.08280 0.02814 153 2S -0.29786 0.09475 0.13421 0.83862 0.15490 154 2PX -0.04768 -0.04407 -0.13448 -0.05271 0.02853 155 2PY 0.07820 0.12648 -0.01880 0.00367 -0.07620 156 2PZ 0.03642 -0.03903 0.03959 -0.09843 -0.10941 157 3S 1.39064 -0.55250 -0.14366 -3.43779 -1.23770 158 3PX 0.38131 -0.18054 -0.15768 0.60180 -0.89402 159 3PY -0.07877 -0.05389 -0.04798 -0.55559 -0.87516 160 3PZ -0.29473 -0.21658 -0.05662 0.64453 0.15566 161 4XX -0.13873 0.14455 -0.03307 -0.01366 0.04919 162 4YY 0.03672 -0.18654 0.15462 -0.04067 -0.04149 163 4ZZ 0.10302 0.02031 -0.10520 0.06818 0.03359 164 4XY 0.05283 -0.23402 0.27663 0.16851 -0.20854 165 4XZ 0.05474 -0.08038 0.15337 0.29583 -0.04810 166 4YZ -0.19038 -0.04609 -0.12867 0.04874 0.14055 167 19 H 1S 0.19905 0.00897 0.13514 -0.42751 0.00650 168 2S 0.29356 -0.04786 -0.04777 -0.52270 -0.09839 169 20 H 1S 0.00000 -0.04829 -0.23590 0.00000 0.00000 170 2S 0.00000 -0.22939 -0.18413 0.00000 0.00000 171 21 H 1S 0.00000 -0.34164 -0.10864 0.00000 0.00000 172 2S 0.00000 -0.32351 0.18914 0.00000 0.00000 173 22 H 1S -0.19905 0.00897 0.13515 0.42751 -0.00650 174 2S -0.29356 -0.04786 -0.04776 0.52270 0.09839 175 23 O 1S -0.00905 0.03510 0.02334 -0.02999 0.01801 176 2S 0.08613 0.45589 0.42526 -0.20162 0.23912 177 2PX 0.10478 -0.12221 0.08270 0.09664 0.03273 178 2PY 0.06529 0.05102 -0.01171 0.05404 -0.11904 179 2PZ -0.04509 -0.00212 0.01528 0.04784 -0.03374 180 3S -0.00261 -1.59962 -1.33395 1.13336 -0.86865 181 3PX -0.27394 0.49029 -0.33380 0.13469 -0.16578 182 3PY -0.00341 -0.61874 -0.22855 0.13822 0.15925 183 3PZ 0.14905 -0.17807 -0.03847 -0.31695 0.09619 184 4XX 0.02222 0.18021 0.13528 -0.07810 -0.01517 185 4YY -0.10862 0.15905 0.23812 -0.26604 0.31753 186 4ZZ 0.08787 -0.03342 -0.10247 0.14954 -0.11865 187 4XY -0.04391 0.09527 0.06588 -0.12367 0.21412 188 4XZ -0.08834 -0.04896 -0.02512 -0.02443 0.08915 189 4YZ 0.03193 0.16962 -0.06317 0.01337 -0.04331 136 137 138 139 140 V V V V V Eigenvalues -- 1.87803 1.92831 1.95744 1.95929 1.99932 1 1 C 1S -0.01525 0.01358 0.02079 -0.04253 -0.04298 2 2S -0.22214 -0.27493 -0.11140 -0.40560 -0.72522 3 2PX -0.08111 0.10884 0.06706 0.27134 -0.04449 4 2PY -0.02181 -0.11433 -0.03108 -0.02601 -0.15205 5 2PZ -0.11926 -0.08288 -0.05003 -0.05473 0.03404 6 3S 0.74693 0.16160 -0.23847 1.46572 2.15041 7 3PX -0.00051 -0.22149 0.01626 -0.15072 0.23610 8 3PY 0.00633 0.32778 -0.08759 -0.06226 -0.02361 9 3PZ -0.04425 0.03303 0.33885 -0.26811 0.08841 10 4XX -0.13877 -0.14001 0.21679 -0.20136 -0.14624 11 4YY -0.01145 -0.02668 -0.01437 0.09130 0.42379 12 4ZZ 0.14708 0.20921 -0.16896 0.11116 -0.19307 13 4XY -0.00588 0.00353 -0.00139 -0.14877 0.11180 14 4XZ -0.14146 0.17453 0.01820 0.27439 -0.04160 15 4YZ -0.03295 -0.06825 0.23297 0.00504 0.12845 16 2 C 1S -0.00387 -0.00710 -0.00388 -0.00038 0.01281 17 2S -0.24222 -0.21432 0.12751 -0.18989 0.03923 18 2PX 0.00897 -0.04376 -0.01185 -0.01169 0.00262 19 2PY -0.00461 -0.02491 0.06395 0.00467 -0.16137 20 2PZ 0.11958 0.07229 -0.04140 0.09636 -0.00444 21 3S -0.00834 0.04279 -0.06058 0.54643 -0.68125 22 3PX 0.00586 0.09280 0.01633 0.02448 -0.05246 23 3PY 0.22576 0.09583 -0.14337 0.46906 0.19516 24 3PZ -0.34707 -0.22793 0.11632 -0.18784 0.80940 25 4XX -0.03316 -0.15303 -0.07432 -0.04412 -0.07325 26 4YY -0.04831 0.04002 -0.10093 0.01635 -0.04870 27 4ZZ 0.09889 0.09049 0.16170 0.04869 0.12764 28 4XY -0.09531 0.07377 0.00645 -0.13332 0.03274 29 4XZ 0.02765 -0.00780 -0.02455 0.06140 -0.04082 30 4YZ 0.10587 0.17851 0.01553 -0.00258 -0.14135 31 3 C 1S -0.00387 -0.00710 -0.00388 0.00038 -0.01281 32 2S -0.24221 -0.21432 0.12749 0.18990 -0.03923 33 2PX 0.00897 -0.04376 -0.01185 0.01169 -0.00262 34 2PY 0.00458 0.02489 -0.06395 0.00469 -0.16137 35 2PZ 0.11958 0.07229 -0.04140 -0.09636 0.00440 36 3S -0.00832 0.04280 -0.06052 -0.54644 0.68125 37 3PX 0.00586 0.09280 0.01633 -0.02448 0.05246 38 3PY -0.22569 -0.09578 0.14329 0.46903 0.19534 39 3PZ -0.34713 -0.22796 0.11633 0.18796 -0.80935 40 4XX -0.03316 -0.15303 -0.07433 0.04411 0.07325 41 4YY -0.04827 0.04009 -0.10093 -0.01636 0.04875 42 4ZZ 0.09885 0.09042 0.16170 -0.04867 -0.12770 43 4XY 0.09531 -0.07377 -0.00643 -0.13331 0.03273 44 4XZ 0.02767 -0.00782 -0.02455 -0.06143 0.04082 45 4YZ -0.10591 -0.17853 -0.01560 -0.00258 -0.14131 46 4 C 1S -0.01525 0.01358 0.02079 0.04253 0.04298 47 2S -0.22214 -0.27493 -0.11144 0.40559 0.72523 48 2PX -0.08111 0.10884 0.06709 -0.27134 0.04449 49 2PY 0.02184 0.11434 0.03109 -0.02602 -0.15204 50 2PZ -0.11926 -0.08286 -0.05003 0.05472 -0.03407 51 3S 0.74692 0.16159 -0.23831 -1.46575 -2.15041 52 3PX -0.00050 -0.22149 0.01625 0.15072 -0.23610 53 3PY -0.00631 -0.32778 0.08752 -0.06231 -0.02359 54 3PZ -0.04426 0.03296 0.33884 0.26814 -0.08842 55 4XX -0.13877 -0.14001 0.21677 0.20139 0.14624 56 4YY -0.01147 -0.02671 -0.01427 -0.09130 -0.42384 57 4ZZ 0.14710 0.20923 -0.16904 -0.11118 0.19312 58 4XY 0.00591 -0.00356 0.00140 -0.14871 0.11179 59 4XZ -0.14146 0.17453 0.01823 -0.27442 0.04162 60 4YZ 0.03291 0.06819 -0.23293 0.00502 0.12829 61 5 C 1S 0.00976 -0.01755 -0.01635 -0.03113 0.00390 62 2S 0.06796 0.39124 -0.02279 -0.80488 0.13213 63 2PX 0.00864 -0.05153 0.01903 0.16920 -0.07368 64 2PY 0.02824 -0.17575 -0.06863 -0.08943 -0.05719 65 2PZ 0.01956 0.05663 -0.04157 -0.03352 -0.00215 66 3S -0.37490 -0.07636 0.31130 2.25691 -0.04380 67 3PX -0.01935 0.19705 -0.21962 -0.80068 0.14927 68 3PY -0.14265 0.41129 0.09576 -0.28428 0.65109 69 3PZ -0.15990 -0.14466 -0.17153 -0.07983 0.31685 70 4XX -0.12257 0.01431 0.14282 0.18935 -0.06259 71 4YY 0.09517 -0.34416 -0.22378 -0.01078 -0.00598 72 4ZZ 0.00686 0.30581 0.06691 -0.13776 0.05273 73 4XY -0.00322 -0.03440 -0.00062 -0.21377 -0.19939 74 4XZ -0.11043 0.20005 -0.04864 -0.15691 0.10216 75 4YZ 0.05164 0.06995 -0.29964 0.07700 0.07437 76 6 C 1S 0.00976 -0.01755 -0.01636 0.03113 -0.00390 77 2S 0.06796 0.39124 -0.02288 0.80488 -0.13213 78 2PX 0.00864 -0.05153 0.01905 -0.16920 0.07368 79 2PY -0.02824 0.17573 0.06865 -0.08943 -0.05719 80 2PZ 0.01955 0.05667 -0.04156 0.03349 0.00214 81 3S -0.37489 -0.07636 0.31156 -2.25687 0.04380 82 3PX -0.01936 0.19705 -0.21971 0.80065 -0.14927 83 3PY 0.14269 -0.41125 -0.09569 -0.28431 0.65116 84 3PZ -0.15987 -0.14475 -0.17157 0.07974 -0.31670 85 4XX -0.12257 0.01431 0.14284 -0.18934 0.06259 86 4YY 0.09519 -0.34413 -0.22390 0.01072 0.00595 87 4ZZ 0.00684 0.30578 0.06701 0.13780 -0.05270 88 4XY 0.00324 0.03436 0.00065 -0.21380 -0.19936 89 4XZ -0.11042 0.20006 -0.04866 0.15686 -0.10220 90 4YZ -0.05162 -0.07012 0.29955 0.07700 0.07438 91 7 H 1S -0.07652 0.08244 0.03691 -0.23922 -0.54517 92 2S -0.08480 0.06015 -0.12613 -0.09189 -0.06959 93 8 H 1S 0.11717 0.09782 -0.07367 0.02305 -0.17960 94 2S 0.18417 0.09495 -0.07808 0.12892 -0.09163 95 9 H 1S 0.11717 0.09782 -0.07367 -0.02306 0.17960 96 2S 0.18417 0.09495 -0.07807 -0.12893 0.09163 97 10 H 1S -0.07652 0.08244 0.03689 0.23922 0.54517 98 2S -0.08480 0.06015 -0.12614 0.09187 0.06959 99 11 H 1S 0.02017 -0.17947 -0.24161 -0.08344 0.03761 100 2S 0.00174 -0.03289 -0.05508 -0.26031 -0.01367 101 12 H 1S 0.14024 -0.19683 0.06158 -0.02562 0.07254 102 2S 0.09353 0.02446 0.05249 0.01615 0.19830 103 13 H 1S 0.02017 -0.17947 -0.24162 0.08342 -0.03761 104 2S 0.00174 -0.03289 -0.05511 0.26030 0.01367 105 14 H 1S 0.14024 -0.19683 0.06158 0.02563 -0.07254 106 2S 0.09353 0.02446 0.05249 -0.01614 -0.19830 107 15 C 1S -0.00023 0.00768 -0.01176 0.02509 -0.00549 108 2S 0.50244 0.11156 0.18942 0.67271 -0.12401 109 2PX 0.11927 -0.16505 0.04674 0.17041 -0.10099 110 2PY -0.24882 -0.03918 -0.12581 0.03022 -0.08640 111 2PZ 0.08437 0.04288 -0.00015 0.07470 0.06176 112 3S -0.61430 -0.16030 0.22046 -1.86462 0.52177 113 3PX -0.30568 0.06847 0.13842 0.02319 0.38159 114 3PY 0.27900 0.09434 0.30173 1.07590 0.46385 115 3PZ -0.36358 -0.12002 0.07884 0.13524 -0.73976 116 4XX 0.25983 0.03181 0.00963 -0.07654 -0.03855 117 4YY -0.34085 -0.01429 -0.23254 0.01680 -0.00193 118 4ZZ 0.00268 -0.01885 0.17309 0.02063 0.03917 119 4XY -0.23345 -0.00236 -0.06974 0.05635 0.05756 120 4XZ -0.23265 0.14377 0.13262 -0.04236 0.00454 121 4YZ 0.06361 0.14813 0.04078 -0.03818 0.24933 122 16 O 1S 0.02118 0.00879 0.01397 -0.01084 0.00081 123 2S -0.12019 0.22666 0.23904 -0.21903 -0.10315 124 2PX -0.20247 0.05150 0.00796 0.01054 0.05545 125 2PY 0.06148 -0.05237 0.03946 0.07989 0.05652 126 2PZ 0.07060 0.05679 -0.01718 -0.01269 -0.10100 127 3S -0.06874 -0.53379 -0.85958 0.59498 0.25411 128 3PX 0.17510 -0.14725 0.07078 0.09418 -0.07145 129 3PY -0.01854 0.17034 0.16355 -0.30321 -0.11587 130 3PZ -0.02819 -0.14532 -0.02047 -0.01036 0.23298 131 4XX 0.13923 0.09624 -0.11873 -0.18442 0.08698 132 4YY -0.00449 0.09390 0.13392 0.04602 -0.05262 133 4ZZ -0.13089 -0.05429 0.10509 0.02825 -0.09086 134 4XY -0.09028 0.06511 -0.19073 0.00717 0.08434 135 4XZ -0.02759 0.10168 -0.24902 0.04028 0.08010 136 4YZ 0.06831 0.11035 -0.03347 0.19563 -0.14717 137 17 C 1S -0.01669 -0.02004 -0.02850 0.00000 0.00000 138 2S -0.03315 -0.07716 -0.40482 -0.00002 0.00000 139 2PX 0.02502 0.04922 -0.05895 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00001 -0.03465 -0.14950 141 2PZ -0.00987 0.01725 -0.03487 -0.00001 -0.00002 142 3S 0.32932 0.67280 1.29454 0.00007 0.00000 143 3PX 0.20881 0.43729 0.25350 0.00002 0.00000 144 3PY -0.00001 -0.00002 0.00007 -0.06587 -0.02899 145 3PZ 0.04288 0.18076 -0.56760 -0.00004 0.00000 146 4XX 0.02862 0.02463 0.12666 0.00001 0.00000 147 4YY -0.07216 -0.19068 0.04913 0.00000 0.00002 148 4ZZ 0.05063 0.16587 -0.15122 0.00000 -0.00002 149 4XY 0.00001 0.00001 0.00002 -0.00166 0.18419 150 4XZ -0.08693 -0.07915 -0.16883 -0.00001 0.00002 151 4YZ -0.00002 -0.00005 0.00002 0.03147 -0.11560 152 18 C 1S -0.00023 0.00768 -0.01175 -0.02509 0.00549 153 2S 0.50244 0.11156 0.18950 -0.67269 0.12401 154 2PX 0.11927 -0.16505 0.04676 -0.17040 0.10099 155 2PY 0.24880 0.03917 0.12580 0.03025 -0.08639 156 2PZ 0.08443 0.04288 -0.00012 -0.07470 -0.06178 157 3S -0.61431 -0.16030 0.22026 1.86465 -0.52177 158 3PX -0.30569 0.06846 0.13842 -0.02317 -0.38159 159 3PY -0.27892 -0.09431 -0.30186 1.07589 0.46369 160 3PZ -0.36364 -0.12004 0.07879 -0.13498 0.73986 161 4XX 0.25983 0.03181 0.00962 0.07654 0.03854 162 4YY -0.34083 -0.01423 -0.23252 -0.01681 0.00183 163 4ZZ 0.00266 -0.01890 0.17307 -0.02063 -0.03907 164 4XY 0.23351 0.00233 0.06970 0.05635 0.05756 165 4XZ -0.23260 0.14377 0.13263 0.04238 -0.00453 166 4YZ -0.06370 -0.14813 -0.04088 -0.03819 0.24934 167 19 H 1S 0.01768 0.07873 -0.07676 0.09253 -0.16724 168 2S -0.10205 -0.06512 0.00473 0.08787 -0.42408 169 20 H 1S -0.12073 -0.31318 0.11130 0.00001 0.00000 170 2S -0.03177 -0.07348 0.00879 0.00000 0.00000 171 21 H 1S 0.01722 0.04857 -0.19533 -0.00001 0.00000 172 2S 0.05781 0.07559 -0.11079 -0.00001 0.00000 173 22 H 1S 0.01768 0.07873 -0.07675 -0.09254 0.16723 174 2S -0.10205 -0.06512 0.00474 -0.08787 0.42408 175 23 O 1S 0.02118 0.00879 0.01397 0.01084 -0.00081 176 2S -0.12019 0.22666 0.23902 0.21905 0.10315 177 2PX -0.20247 0.05150 0.00797 -0.01054 -0.05545 178 2PY -0.06150 0.05236 -0.03946 0.07988 0.05650 179 2PZ 0.07058 0.05680 -0.01719 0.01271 0.10101 180 3S -0.06875 -0.53379 -0.85952 -0.59507 -0.25411 181 3PX 0.17510 -0.14725 0.07079 -0.09417 0.07146 182 3PY 0.01855 -0.17030 -0.16352 -0.30323 -0.11582 183 3PZ -0.02818 -0.14535 -0.02051 0.01029 -0.23300 184 4XX 0.13923 0.09624 -0.11875 0.18441 -0.08698 185 4YY -0.00446 0.09395 0.13391 -0.04608 0.05267 186 4ZZ -0.13092 -0.05433 0.10511 -0.02816 0.09080 187 4XY 0.09029 -0.06514 0.19079 0.00720 0.08435 188 4XZ -0.02756 0.10167 -0.24897 -0.04031 -0.08008 189 4YZ -0.06828 -0.11032 0.03345 0.19563 -0.14718 141 142 143 144 145 V V V V V Eigenvalues -- 2.01307 2.02660 2.04321 2.04576 2.05992 1 1 C 1S -0.00071 0.04254 -0.01733 0.01707 0.02126 2 2S 0.13053 -0.52341 -0.38913 0.00571 0.29313 3 2PX -0.00241 0.00872 -0.00567 -0.03797 0.04890 4 2PY 0.03082 -0.21050 -0.06794 -0.03486 0.04884 5 2PZ -0.01045 -0.00310 -0.01188 -0.04300 -0.31573 6 3S -0.27549 0.03622 1.19605 -0.38492 -1.69451 7 3PX 0.16253 0.05604 -0.08977 -0.05614 0.23663 8 3PY 0.30540 0.66125 0.48062 0.08067 -0.78611 9 3PZ -0.12955 -0.03926 -0.02474 0.21255 0.73231 10 4XX 0.05681 0.21060 0.01117 0.00227 -0.06617 11 4YY -0.16554 -0.12684 -0.01236 0.01225 -0.14011 12 4ZZ 0.06493 0.05002 0.05182 0.00840 0.16780 13 4XY -0.04395 0.03024 -0.04060 -0.09632 0.09417 14 4XZ 0.00894 -0.04205 0.02754 -0.15601 -0.08964 15 4YZ -0.00431 0.01903 -0.02272 -0.03733 0.36772 16 2 C 1S -0.00106 0.01035 0.02489 -0.02087 -0.01660 17 2S -0.09432 -0.01499 0.07405 -0.22694 -0.88875 18 2PX 0.00202 -0.01405 0.02770 0.02944 -0.02518 19 2PY 0.04115 0.03962 0.14817 -0.08915 -0.01327 20 2PZ 0.03663 -0.04816 0.00354 0.02111 0.31480 21 3S 0.09379 -0.07893 -0.45423 0.20492 3.22797 22 3PX -0.02071 0.03774 -0.08428 -0.03936 0.10960 23 3PY -0.18512 -0.22218 -0.07717 0.17219 1.67740 24 3PZ -0.21664 0.06556 0.10931 -0.17390 -1.77329 25 4XX 0.06292 -0.02408 0.39224 -0.16710 -0.04619 26 4YY -0.00071 0.02450 -0.26018 0.12629 -0.06513 27 4ZZ -0.05462 0.02862 0.01530 -0.03237 0.18352 28 4XY -0.01810 -0.02913 -0.02665 -0.07789 -0.01059 29 4XZ -0.03070 -0.05080 0.12799 0.00211 -0.06245 30 4YZ 0.04195 0.33054 0.14645 0.04142 0.05580 31 3 C 1S 0.00106 0.01035 0.02489 -0.02087 0.01660 32 2S 0.09432 -0.01500 0.07406 -0.22693 0.88875 33 2PX -0.00202 -0.01405 0.02770 0.02944 0.02518 34 2PY 0.04116 -0.03961 -0.14817 0.08915 -0.01320 35 2PZ -0.03662 -0.04817 0.00350 0.02113 -0.31480 36 3S -0.09379 -0.07891 -0.45428 0.20487 -3.22796 37 3PX 0.02070 0.03774 -0.08428 -0.03936 -0.10960 38 3PY -0.18517 0.22216 0.07717 -0.17213 1.67700 39 3PZ 0.21660 0.06560 0.10936 -0.17391 1.77367 40 4XX -0.06292 -0.02408 0.39224 -0.16710 0.04618 41 4YY 0.00070 0.02463 -0.26012 0.12631 0.06511 42 4ZZ 0.05463 0.02849 0.01524 -0.03239 -0.18349 43 4XY -0.01811 0.02915 0.02663 0.07789 -0.01061 44 4XZ 0.03069 -0.05079 0.12800 0.00213 0.06244 45 4YZ 0.04194 -0.33054 -0.14652 -0.04137 0.05587 46 4 C 1S 0.00071 0.04254 -0.01733 0.01707 -0.02126 47 2S -0.13053 -0.52341 -0.38913 0.00571 -0.29313 48 2PX 0.00241 0.00872 -0.00567 -0.03797 -0.04890 49 2PY 0.03081 0.21050 0.06794 0.03488 0.04876 50 2PZ 0.01046 -0.00305 -0.01186 -0.04299 0.31574 51 3S 0.27549 0.03621 1.19607 -0.38489 1.69449 52 3PX -0.16253 0.05604 -0.08977 -0.05614 -0.23662 53 3PY 0.30537 -0.66123 -0.48062 -0.08073 -0.78594 54 3PZ 0.12962 -0.03941 -0.02486 0.21252 -0.73249 55 4XX -0.05681 0.21060 0.01117 0.00227 0.06617 56 4YY 0.16555 -0.12683 -0.01237 0.01223 0.13997 57 4ZZ -0.06493 0.05002 0.05182 0.00841 -0.16766 58 4XY -0.04395 -0.03024 0.04059 0.09636 0.09415 59 4XZ -0.00895 -0.04206 0.02755 -0.15598 0.08966 60 4YZ -0.00424 -0.01908 0.02271 0.03733 0.36780 61 5 C 1S -0.01134 0.02240 0.00545 0.00666 -0.02809 62 2S -0.17751 -0.21689 0.10411 -0.09879 -0.53825 63 2PX 0.01307 0.06950 0.02926 0.00665 0.11885 64 2PY 0.01505 0.04443 -0.02195 0.00698 0.00394 65 2PZ -0.00488 -0.02091 -0.01695 -0.00480 -0.08892 66 3S 0.70017 -0.13814 -0.42348 0.18881 0.99239 67 3PX -0.18538 -0.08717 0.16533 -0.13356 0.07732 68 3PY -0.27401 -0.01386 0.00738 0.04445 -0.49709 69 3PZ 0.06519 0.02672 0.00710 -0.01376 0.56425 70 4XX 0.02735 0.07522 -0.01106 -0.00218 -0.05069 71 4YY 0.00364 0.21671 -0.01379 0.05627 -0.00795 72 4ZZ -0.01105 -0.24158 0.01583 -0.02158 0.09380 73 4XY 0.07804 -0.24193 -0.03037 -0.05927 0.10025 74 4XZ -0.06051 -0.15587 0.08236 -0.17416 -0.08698 75 4YZ -0.01249 0.12149 0.06975 0.01778 0.17909 76 6 C 1S 0.01134 0.02240 0.00545 0.00666 0.02809 77 2S 0.17751 -0.21689 0.10412 -0.09879 0.53825 78 2PX -0.01307 0.06950 0.02925 0.00665 -0.11885 79 2PY 0.01505 -0.04442 0.02196 -0.00698 0.00392 80 2PZ 0.00488 -0.02092 -0.01694 -0.00481 0.08892 81 3S -0.70017 -0.13815 -0.42349 0.18880 -0.99238 82 3PX 0.18538 -0.08717 0.16533 -0.13356 -0.07732 83 3PY -0.27400 0.01386 -0.00739 -0.04445 -0.49696 84 3PZ -0.06526 0.02672 0.00709 -0.01377 -0.56436 85 4XX -0.02735 0.07522 -0.01106 -0.00218 0.05069 86 4YY -0.00364 0.21676 -0.01376 0.05628 0.00788 87 4ZZ 0.01105 -0.24163 0.01580 -0.02159 -0.09373 88 4XY 0.07803 0.24196 0.03036 0.05931 0.10023 89 4XZ 0.06052 -0.15582 0.08237 -0.17415 0.08700 90 4YZ -0.01249 -0.12137 -0.06975 -0.01776 0.17912 91 7 H 1S 0.21789 0.26463 -0.01328 0.06178 0.09601 92 2S 0.07621 0.21880 0.08120 0.03376 -0.15792 93 8 H 1S 0.04927 0.16763 0.18462 0.03589 0.13674 94 2S -0.00145 -0.10660 -0.02973 0.04122 0.60895 95 9 H 1S -0.04927 0.16763 0.18462 0.03589 -0.13674 96 2S 0.00145 -0.10660 -0.02974 0.04121 -0.60895 97 10 H 1S -0.21789 0.26463 -0.01328 0.06178 -0.09601 98 2S -0.07622 0.21880 0.08120 0.03376 0.15792 99 11 H 1S -0.03694 0.20673 0.04561 0.01577 0.01301 100 2S 0.00611 -0.02059 0.07654 -0.05550 0.14755 101 12 H 1S 0.02692 0.16573 -0.04396 0.10601 0.17963 102 2S -0.01833 0.00878 0.02964 0.00093 0.08500 103 13 H 1S 0.03694 0.20674 0.04561 0.01577 -0.01301 104 2S -0.00611 -0.02059 0.07653 -0.05550 -0.14755 105 14 H 1S -0.02692 0.16573 -0.04396 0.10601 -0.17963 106 2S 0.01833 0.00878 0.02964 0.00093 -0.08500 107 15 C 1S -0.01953 0.01230 0.01389 -0.02022 0.01882 108 2S 0.07864 -0.05208 0.15276 0.31392 -0.27996 109 2PX -0.06004 -0.05613 -0.07078 -0.14004 -0.13466 110 2PY 0.01303 0.00621 -0.01287 -0.07442 0.06700 111 2PZ 0.07292 -0.01638 0.05208 0.12468 -0.13606 112 3S 0.49670 -0.16319 -0.63419 0.44684 -0.35865 113 3PX -0.19799 0.05472 -0.11450 0.07742 -0.87566 114 3PY -0.22481 0.08049 -0.03552 0.47257 -0.07038 115 3PZ -0.15218 0.20932 -0.39260 -0.59062 0.21912 116 4XX -0.04719 0.03445 0.06787 -0.13822 0.09354 117 4YY 0.10478 0.04969 0.11765 -0.12081 -0.11237 118 4ZZ -0.05133 -0.03831 -0.20645 0.24064 0.11191 119 4XY -0.08635 0.19504 -0.02951 0.08143 -0.00713 120 4XZ 0.10363 0.08696 0.05805 0.08027 0.03680 121 4YZ -0.07073 0.25795 0.01868 -0.27076 0.05435 122 16 O 1S 0.02504 0.00006 -0.00536 -0.00188 0.01154 123 2S -0.13270 0.13144 0.01146 0.46504 0.14804 124 2PX 0.20529 0.05535 -0.11757 0.04656 -0.04344 125 2PY 0.26794 -0.01661 -0.03673 -0.10246 0.02018 126 2PZ -0.15659 0.03581 -0.07017 -0.04469 -0.03759 127 3S -0.19672 -0.35692 0.11586 -0.84033 -0.64791 128 3PX -0.33375 -0.02922 0.33423 -0.04064 -0.09267 129 3PY -0.21659 0.13545 0.02141 0.17503 0.02905 130 3PZ 0.24488 -0.20123 0.27845 0.18168 0.12779 131 4XX -0.08760 -0.06074 -0.06262 -0.05220 0.10085 132 4YY 0.21133 0.09787 -0.06396 0.10260 0.09686 133 4ZZ -0.12080 -0.01489 0.12263 0.12700 -0.11003 134 4XY 0.13023 0.04330 -0.22448 -0.11482 -0.10065 135 4XZ -0.01891 -0.10207 0.14767 0.23353 0.21623 136 4YZ -0.12111 0.06261 -0.23522 -0.00924 -0.01591 137 17 C 1S 0.00000 -0.01052 -0.01297 -0.03856 0.00000 138 2S 0.00000 -0.16574 -0.01883 -0.02925 0.00000 139 2PX 0.00000 -0.00913 -0.05121 0.09566 0.00000 140 2PY -0.28862 0.00000 0.00001 0.00001 0.09009 141 2PZ -0.00003 0.00833 -0.10202 -0.06803 0.00001 142 3S 0.00000 0.62310 0.26610 0.96723 0.00000 143 3PX 0.00000 0.30884 -0.54030 -0.02855 0.00001 144 3PY 0.22623 0.00000 0.00006 0.00001 0.05037 145 3PZ 0.00002 0.02245 -0.55840 -0.10284 0.00001 146 4XX 0.00000 -0.08976 0.45683 0.10089 0.00000 147 4YY 0.00008 0.11279 -0.22936 -0.38250 -0.00001 148 4ZZ -0.00008 -0.02662 -0.20191 0.29463 0.00001 149 4XY 0.57600 0.00000 -0.00002 -0.00002 0.01651 150 4XZ 0.00007 -0.00147 0.14235 0.14859 0.00000 151 4YZ -0.43858 0.00002 0.00000 -0.00009 0.07775 152 18 C 1S 0.01953 0.01230 0.01389 -0.02022 -0.01882 153 2S -0.07864 -0.05208 0.15277 0.31392 0.27996 154 2PX 0.06004 -0.05613 -0.07078 -0.14004 0.13466 155 2PY 0.01304 -0.00620 0.01286 0.07440 0.06696 156 2PZ -0.07292 -0.01638 0.05209 0.12470 0.13608 157 3S -0.49670 -0.16319 -0.63418 0.44685 0.35865 158 3PX 0.19799 0.05471 -0.11449 0.07742 0.87566 159 3PY -0.22485 -0.08053 0.03560 -0.47244 -0.07032 160 3PZ 0.15213 0.20930 -0.39260 -0.59074 -0.21912 161 4XX 0.04719 0.03445 0.06787 -0.13822 -0.09354 162 4YY -0.10475 0.04979 0.11766 -0.12092 0.11235 163 4ZZ 0.05130 -0.03841 -0.20646 0.24074 -0.11189 164 4XY -0.08633 -0.19506 0.02950 -0.08145 -0.00712 165 4XZ -0.10365 0.08691 0.05805 0.08025 -0.03680 166 4YZ -0.07077 -0.25792 -0.01859 0.27067 0.05441 167 19 H 1S -0.06685 0.17999 0.11722 -0.44840 0.04909 168 2S -0.04370 0.08259 -0.12628 -0.28833 0.06215 169 20 H 1S 0.00000 -0.10731 0.28715 -0.30159 0.00000 170 2S 0.00000 -0.05125 0.12693 -0.03740 0.00000 171 21 H 1S 0.00000 0.05146 -0.54464 -0.26803 0.00001 172 2S 0.00000 0.01948 -0.17383 -0.11675 0.00000 173 22 H 1S 0.06685 0.17999 0.11722 -0.44840 -0.04909 174 2S 0.04370 0.08259 -0.12628 -0.28834 -0.06215 175 23 O 1S -0.02504 0.00006 -0.00536 -0.00188 -0.01153 176 2S 0.13270 0.13144 0.01145 0.46503 -0.14804 177 2PX -0.20529 0.05535 -0.11757 0.04657 0.04344 178 2PY 0.26791 0.01661 0.03675 0.10247 0.02017 179 2PZ 0.15665 0.03581 -0.07016 -0.04467 0.03760 180 3S 0.19672 -0.35692 0.11587 -0.84033 0.64792 181 3PX 0.33375 -0.02922 0.33423 -0.04064 0.09266 182 3PY -0.21653 -0.13540 -0.02147 -0.17507 0.02908 183 3PZ -0.24492 -0.20126 0.27844 0.18164 -0.12779 184 4XX 0.08760 -0.06074 -0.06262 -0.05221 -0.10085 185 4YY -0.21128 0.09790 -0.06405 0.10259 -0.09685 186 4ZZ 0.12076 -0.01491 0.12272 0.12701 0.11002 187 4XY 0.13022 -0.04327 0.22444 0.11477 -0.10060 188 4XZ 0.01894 -0.10208 0.14772 0.23356 -0.21626 189 4YZ -0.12120 -0.06258 0.23517 0.00924 -0.01596 146 147 148 149 150 V V V V V Eigenvalues -- 2.11050 2.11796 2.13719 2.21859 2.22234 1 1 C 1S -0.01531 -0.00303 -0.01015 0.01146 -0.06368 2 2S -0.03511 0.10826 -0.04529 -0.64197 -0.59514 3 2PX -0.02664 -0.10873 -0.00121 0.07295 -0.00550 4 2PY 0.00311 0.05790 0.02052 -0.21843 -0.03923 5 2PZ 0.01696 -0.05519 0.04158 0.23650 -0.05048 6 3S 0.42287 -0.17596 0.37331 0.67882 2.57117 7 3PX 0.24449 0.03507 0.02838 0.63988 -0.35741 8 3PY 0.27648 -0.25480 -0.01485 1.40449 1.03444 9 3PZ 0.02901 -0.36007 0.13648 -0.28917 0.31017 10 4XX 0.03968 -0.02737 0.09302 0.13924 0.08102 11 4YY -0.00943 -0.13406 0.02687 -0.18171 0.07691 12 4ZZ -0.03023 0.12484 -0.13388 0.16604 -0.09768 13 4XY 0.15181 0.15244 0.08954 0.23739 -0.08450 14 4XZ 0.15926 0.07828 0.06300 0.12313 -0.00513 15 4YZ 0.04290 -0.00118 0.13316 0.04109 0.02546 16 2 C 1S 0.00042 -0.00822 0.02806 0.03444 0.03306 17 2S -0.04918 -0.09859 0.50530 0.53991 0.40638 18 2PX -0.02930 -0.03687 -0.03158 0.00118 -0.04459 19 2PY -0.03610 0.07929 0.17356 -0.03241 0.13511 20 2PZ -0.05141 0.03780 -0.08952 -0.06085 -0.03827 21 3S -0.09170 0.75021 -0.56714 -3.55298 -1.34008 22 3PX -0.02419 0.14095 0.03236 -0.32942 0.05854 23 3PY 0.04670 0.12680 -0.28910 -2.07990 0.00538 24 3PZ 0.17943 -0.49629 0.43396 1.63599 0.64200 25 4XX 0.06591 -0.02388 0.22941 -0.20914 0.38727 26 4YY 0.13429 0.03885 -0.24026 -0.05240 -0.13743 27 4ZZ -0.23959 -0.01074 0.05658 0.16708 -0.23202 28 4XY 0.06525 -0.03107 0.03681 -0.17540 -0.04623 29 4XZ 0.13161 0.05825 0.00215 0.19038 0.04796 30 4YZ 0.07454 0.08923 -0.03795 0.09125 0.14210 31 3 C 1S 0.00042 0.00822 0.02806 -0.03444 0.03306 32 2S -0.04918 0.09859 0.50531 -0.53991 0.40638 33 2PX -0.02930 0.03687 -0.03158 -0.00118 -0.04459 34 2PY 0.03612 0.07930 -0.17354 -0.03242 -0.13510 35 2PZ -0.05140 -0.03778 -0.08956 0.06084 -0.03830 36 3S -0.09169 -0.75021 -0.56715 3.55300 -1.34004 37 3PX -0.02419 -0.14095 0.03236 0.32942 0.05855 38 3PY -0.04674 0.12669 0.28901 -2.07953 -0.00555 39 3PZ 0.17941 0.49632 0.43404 -1.63647 0.64198 40 4XX 0.06591 0.02387 0.22941 0.20914 0.38727 41 4YY 0.13432 -0.03888 -0.24027 0.05236 -0.13738 42 4ZZ -0.23962 0.01077 0.05660 -0.16704 -0.23208 43 4XY -0.06528 -0.03105 -0.03682 -0.17536 0.04622 44 4XZ 0.13160 -0.05825 0.00214 -0.19042 0.04796 45 4YZ -0.07444 0.08922 0.03787 0.09131 -0.14207 46 4 C 1S -0.01531 0.00303 -0.01015 -0.01146 -0.06368 47 2S -0.03511 -0.10826 -0.04530 0.64197 -0.59513 48 2PX -0.02664 0.10873 -0.00121 -0.07295 -0.00550 49 2PY -0.00312 0.05789 -0.02053 -0.21838 0.03923 50 2PZ 0.01696 0.05520 0.04157 -0.23655 -0.05047 51 3S 0.42287 0.17596 0.37332 -0.67885 2.57116 52 3PX 0.24449 -0.03506 0.02838 -0.63988 -0.35743 53 3PY -0.27649 -0.25488 0.01481 1.40444 -1.03449 54 3PZ 0.02895 0.36001 0.13648 0.28948 0.30994 55 4XX 0.03968 0.02737 0.09302 -0.13924 0.08102 56 4YY -0.00941 0.13406 0.02693 0.18169 0.07692 57 4ZZ -0.03024 -0.12484 -0.13393 -0.16602 -0.09770 58 4XY -0.15184 0.15246 -0.08956 0.23742 0.08450 59 4XZ 0.15923 -0.07824 0.06298 -0.12307 -0.00512 60 4YZ -0.04289 -0.00111 -0.13312 0.04118 -0.02542 61 5 C 1S 0.01036 0.01217 -0.00759 0.00152 0.01475 62 2S 0.00304 0.17774 -0.09087 0.49312 0.05435 63 2PX -0.01744 -0.05664 0.01573 -0.16860 0.07280 64 2PY 0.02807 -0.00284 0.01636 -0.02350 -0.02455 65 2PZ -0.08480 -0.06719 -0.03578 0.11322 -0.05554 66 3S -0.32608 -0.54362 0.09372 -0.02470 -0.51918 67 3PX -0.06706 0.46005 -0.02535 -0.06807 0.29492 68 3PY -0.05429 0.21543 -0.05792 0.02973 0.07232 69 3PZ -0.39696 0.83898 0.12589 -0.42606 -0.07729 70 4XX -0.41159 0.25564 0.10882 -0.22911 -0.09219 71 4YY 0.10365 0.02105 -0.01659 0.12444 0.03496 72 4ZZ 0.32753 -0.28195 -0.10433 0.01587 0.08842 73 4XY -0.26363 -0.11419 0.02518 0.01340 -0.03235 74 4XZ -0.17281 0.13614 0.07251 0.00274 0.20424 75 4YZ -0.36712 -0.44315 -0.02916 0.10120 0.02429 76 6 C 1S 0.01036 -0.01217 -0.00759 -0.00152 0.01475 77 2S 0.00304 -0.17774 -0.09087 -0.49313 0.05435 78 2PX -0.01744 0.05664 0.01573 0.16860 0.07280 79 2PY -0.02805 -0.00286 -0.01635 -0.02348 0.02456 80 2PZ -0.08481 0.06719 -0.03578 -0.11323 -0.05554 81 3S -0.32608 0.54362 0.09371 0.02471 -0.51918 82 3PX -0.06706 -0.46005 -0.02535 0.06807 0.29492 83 3PY 0.05438 0.21562 0.05789 0.02964 -0.07230 84 3PZ -0.39695 -0.83893 0.12589 0.42607 -0.07731 85 4XX -0.41159 -0.25564 0.10882 0.22911 -0.09219 86 4YY 0.10351 -0.02088 -0.01660 -0.12448 0.03497 87 4ZZ 0.32768 0.28178 -0.10432 -0.01583 0.08842 88 4XY 0.26367 -0.11416 -0.02520 0.01340 0.03230 89 4XZ -0.17275 -0.13617 0.07250 -0.00274 0.20425 90 4YZ 0.36706 -0.44323 0.02918 0.10117 -0.02430 91 7 H 1S 0.01690 0.05177 -0.05954 0.35291 -0.10798 92 2S 0.11968 -0.09304 -0.06686 0.34132 0.19388 93 8 H 1S 0.12287 0.07787 -0.03154 -0.20533 0.24519 94 2S -0.12706 0.09844 -0.14474 -0.64708 -0.14393 95 9 H 1S 0.12287 -0.07787 -0.03154 0.20533 0.24519 96 2S -0.12706 -0.09844 -0.14474 0.64708 -0.14392 97 10 H 1S 0.01690 -0.05177 -0.05954 -0.35291 -0.10798 98 2S 0.11967 0.09304 -0.06685 -0.34133 0.19388 99 11 H 1S -0.40780 0.22996 0.04021 -0.04111 -0.00071 100 2S 0.00719 0.29538 0.07591 -0.15303 0.04138 101 12 H 1S 0.44520 0.12621 -0.06921 -0.12581 -0.06060 102 2S 0.04363 0.28356 -0.03623 -0.11442 0.01437 103 13 H 1S -0.40780 -0.22996 0.04021 0.04111 -0.00071 104 2S 0.00719 -0.29538 0.07591 0.15302 0.04138 105 14 H 1S 0.44520 -0.12621 -0.06922 0.12581 -0.06059 106 2S 0.04363 -0.28356 -0.03623 0.11442 0.01437 107 15 C 1S 0.00989 -0.03605 -0.01736 0.03804 0.02490 108 2S -0.17004 -0.42337 -0.26628 0.59749 0.54407 109 2PX -0.01818 -0.13057 0.05642 0.08576 -0.16516 110 2PY 0.02816 0.01806 0.06160 0.09785 -0.12450 111 2PZ -0.04648 0.04851 -0.07575 0.19750 0.01021 112 3S 0.03735 1.47538 0.35885 -1.60421 -1.23688 113 3PX -0.16905 0.54980 -0.18732 0.47505 -0.06653 114 3PY -0.07470 0.03607 -0.19535 0.28949 0.22088 115 3PZ 0.09035 -0.60451 0.33354 -2.02496 -0.77351 116 4XX 0.07656 -0.16014 0.10526 -0.08890 -0.19296 117 4YY 0.04114 0.01508 -0.06939 -0.05006 -0.06441 118 4ZZ -0.04177 0.19404 -0.05361 0.09043 0.21235 119 4XY -0.00977 0.07236 -0.00054 -0.06949 0.04833 120 4XZ -0.02555 0.06719 -0.04668 -0.15742 -0.16756 121 4YZ -0.01480 0.21378 -0.06840 -0.08249 -0.15687 122 16 O 1S -0.00059 -0.00272 -0.00261 -0.01357 0.01205 123 2S -0.04362 0.16967 0.31338 -0.26640 0.10664 124 2PX -0.04824 0.09361 -0.05666 -0.04034 0.11600 125 2PY -0.02768 -0.01234 -0.11460 0.01965 0.08230 126 2PZ 0.00372 -0.03058 0.14532 -0.04026 -0.03261 127 3S 0.10277 -0.18099 -0.64675 1.16046 -0.48876 128 3PX 0.03678 -0.19143 -0.07756 0.46752 -0.01639 129 3PY 0.01343 -0.01038 0.23269 -0.15981 0.14231 130 3PZ 0.05289 0.07204 -0.32596 0.14057 -0.15262 131 4XX 0.05389 -0.04727 0.14433 0.04622 0.02933 132 4YY -0.02727 0.14113 0.13401 -0.02946 0.07603 133 4ZZ -0.04246 -0.03513 -0.21163 -0.12671 -0.05601 134 4XY 0.03043 -0.03640 0.05301 -0.02338 0.06752 135 4XZ 0.07456 0.07507 -0.02791 0.21872 0.05506 136 4YZ -0.01279 0.11540 0.21867 0.01333 -0.00986 137 17 C 1S 0.00890 0.00000 -0.00595 0.00000 -0.03960 138 2S 0.15212 0.00000 0.07775 0.00000 -0.59056 139 2PX 0.03244 0.00000 0.05493 0.00000 -0.09405 140 2PY 0.00000 0.05113 0.00000 -0.01763 0.00000 141 2PZ 0.00286 0.00001 -0.00972 0.00000 -0.01127 142 3S -0.32541 0.00000 0.49069 -0.00001 1.47555 143 3PX -0.24405 0.00000 0.17187 -0.00001 1.35694 144 3PY -0.00001 -0.03446 -0.00008 0.03258 -0.00002 145 3PZ 0.05172 -0.00001 0.67733 0.00000 0.15497 146 4XX -0.00949 0.00000 -0.10953 0.00000 -0.31705 147 4YY -0.02652 -0.00003 -0.18357 0.00000 0.24891 148 4ZZ 0.03015 0.00003 0.36162 0.00000 0.07746 149 4XY -0.00001 0.08067 -0.00006 -0.00084 0.00005 150 4XZ 0.11402 0.00001 0.56760 0.00000 -0.44807 151 4YZ -0.00001 0.15716 -0.00007 0.01158 0.00002 152 18 C 1S 0.00989 0.03605 -0.01736 -0.03804 0.02490 153 2S -0.17004 0.42337 -0.26628 -0.59749 0.54407 154 2PX -0.01818 0.13057 0.05642 -0.08576 -0.16516 155 2PY -0.02815 0.01807 -0.06158 0.09790 0.12450 156 2PZ -0.04649 -0.04850 -0.07576 -0.19748 0.01023 157 3S 0.03736 -1.47538 0.35885 1.60422 -1.23686 158 3PX -0.16905 -0.54980 -0.18731 -0.47505 -0.06654 159 3PY 0.07468 0.03594 0.19528 0.28904 -0.22070 160 3PZ 0.09037 0.60452 0.33359 2.02504 -0.77352 161 4XX 0.07656 0.16014 0.10526 0.08890 -0.19296 162 4YY 0.04113 -0.01516 -0.06941 0.05010 -0.06448 163 4ZZ -0.04176 -0.19396 -0.05359 -0.09047 0.21240 164 4XY 0.00977 0.07238 0.00056 -0.06952 -0.04830 165 4XZ -0.02555 -0.06717 -0.04668 0.15740 -0.16757 166 4YZ 0.01482 0.21383 0.06839 -0.08245 0.15680 167 19 H 1S 0.07059 -0.34020 0.02477 -0.33407 -0.25240 168 2S -0.00989 -0.32745 0.11930 -0.53948 -0.08684 169 20 H 1S -0.00633 0.00000 -0.59197 0.00000 -0.29284 170 2S 0.04661 0.00000 -0.14305 0.00000 -0.21783 171 21 H 1S -0.02827 0.00000 -0.07794 0.00000 0.41704 172 2S -0.04515 0.00000 0.12340 0.00000 0.28082 173 22 H 1S 0.07059 0.34020 0.02477 0.33407 -0.25240 174 2S -0.00989 0.32744 0.11930 0.53948 -0.08683 175 23 O 1S -0.00059 0.00272 -0.00261 0.01357 0.01205 176 2S -0.04362 -0.16967 0.31338 0.26640 0.10664 177 2PX -0.04824 -0.09361 -0.05666 0.04034 0.11600 178 2PY 0.02768 -0.01235 0.11457 0.01964 -0.08229 179 2PZ 0.00373 0.03057 0.14535 0.04026 -0.03263 180 3S 0.10277 0.18099 -0.64675 -1.16045 -0.48878 181 3PX 0.03678 0.19143 -0.07756 -0.46752 -0.01640 182 3PY -0.01345 -0.01036 -0.23262 -0.15977 -0.14228 183 3PZ 0.05289 -0.07205 -0.32601 -0.14060 -0.15266 184 4XX 0.05389 0.04727 0.14433 -0.04622 0.02933 185 4YY -0.02728 -0.14118 0.13410 0.02945 0.07602 186 4ZZ -0.04245 0.03517 -0.21171 0.12671 -0.05600 187 4XY -0.03045 -0.03638 -0.05300 -0.02333 -0.06753 188 4XZ 0.07456 -0.07508 -0.02793 -0.21872 0.05504 189 4YZ 0.01279 0.11536 -0.21858 0.01330 0.00989 151 152 153 154 155 V V V V V Eigenvalues -- 2.24537 2.25094 2.28206 2.28517 2.31064 1 1 C 1S -0.02521 0.00961 -0.01976 -0.02649 -0.00804 2 2S 0.25055 0.09903 0.03896 -0.15199 -0.46874 3 2PX -0.00924 -0.04538 0.05027 0.04902 0.05243 4 2PY 0.10345 -0.00133 0.04120 0.01284 -0.13517 5 2PZ 0.02562 -0.14501 -0.04588 -0.06234 -0.02098 6 3S 0.10482 -0.60866 0.22202 0.80689 0.51035 7 3PX 0.34340 -0.02019 0.46840 -0.40430 0.12381 8 3PY -0.27016 -0.31655 0.18349 0.31068 0.75553 9 3PZ -0.07842 0.17766 0.07091 0.08234 -0.29229 10 4XX -0.07396 -0.14216 -0.03009 0.11291 -0.02262 11 4YY 0.11164 0.00010 0.00897 0.03026 -0.08893 12 4ZZ -0.11865 0.12859 0.01890 -0.11920 0.18544 13 4XY 0.16235 0.06661 0.32579 -0.35494 -0.13274 14 4XZ 0.09903 0.03972 0.06063 -0.25716 -0.11157 15 4YZ -0.01215 -0.00200 0.05257 0.07899 0.03155 16 2 C 1S 0.01570 -0.02034 0.00437 -0.00218 0.00648 17 2S -0.00753 -0.34090 -0.20549 -0.25145 -0.16659 18 2PX 0.00328 0.02466 -0.01828 0.04649 0.02580 19 2PY -0.08012 0.08388 -0.09244 -0.10876 0.03995 20 2PZ -0.01937 0.09622 0.03595 0.04021 0.12474 21 3S -0.08816 1.74838 -0.06635 -0.17193 -0.35251 22 3PX -0.16181 -0.14604 -0.09322 0.09255 0.12964 23 3PY 0.08570 0.86506 0.17363 0.26045 -0.40819 24 3PZ -0.12796 -0.84562 0.01075 0.01646 -0.06802 25 4XX 0.20421 -0.08761 -0.02503 0.03922 -0.05202 26 4YY -0.05455 0.06910 0.22381 0.24354 0.00955 27 4ZZ -0.08902 0.06131 -0.18557 -0.29684 0.07970 28 4XY -0.05248 0.10861 0.06788 -0.11568 0.13141 29 4XZ 0.25985 0.32114 0.17022 -0.24910 -0.21943 30 4YZ -0.14170 0.10142 0.05904 0.11875 0.15236 31 3 C 1S -0.01570 0.02034 0.00437 -0.00218 -0.00648 32 2S 0.00752 0.34090 -0.20549 -0.25145 0.16659 33 2PX -0.00328 -0.02466 -0.01828 0.04649 -0.02580 34 2PY -0.08013 0.08390 0.09243 0.10875 0.03997 35 2PZ 0.01935 -0.09620 0.03597 0.04023 -0.12473 36 3S 0.08817 -1.74837 -0.06636 -0.17192 0.35251 37 3PX 0.16181 0.14604 -0.09322 0.09255 -0.12964 38 3PY 0.08567 0.86487 -0.17362 -0.26045 -0.40820 39 3PZ 0.12798 0.84582 0.01072 0.01639 0.06793 40 4XX -0.20422 0.08760 -0.02503 0.03922 0.05202 41 4YY 0.05460 -0.06914 0.22384 0.24359 -0.00961 42 4ZZ 0.08896 -0.06127 -0.18560 -0.29689 -0.07963 43 4XY -0.05242 0.10868 -0.06792 0.11574 0.13136 44 4XZ -0.25986 -0.32112 0.17020 -0.24908 0.21947 45 4YZ -0.14171 0.10142 -0.05893 -0.11861 0.15238 46 4 C 1S 0.02521 -0.00961 -0.01976 -0.02649 0.00804 47 2S -0.25054 -0.09903 0.03896 -0.15199 0.46874 48 2PX 0.00924 0.04538 0.05027 0.04902 -0.05243 49 2PY 0.10346 -0.00136 -0.04119 -0.01283 -0.13518 50 2PZ -0.02559 0.14501 -0.04589 -0.06234 0.02095 51 3S -0.10482 0.60865 0.22203 0.80689 -0.51036 52 3PX -0.34339 0.02019 0.46840 -0.40430 -0.12381 53 3PY -0.27018 -0.31651 -0.18351 -0.31069 0.75547 54 3PZ 0.07836 -0.17774 0.07086 0.08227 0.29247 55 4XX 0.07396 0.14216 -0.03009 0.11291 0.02262 56 4YY -0.11163 -0.00010 0.00899 0.03029 0.08892 57 4ZZ 0.11865 -0.12859 0.01888 -0.11923 -0.18543 58 4XY 0.16237 0.06662 -0.32580 0.35500 -0.13277 59 4XZ -0.09899 -0.03970 0.06055 -0.25708 0.11154 60 4YZ -0.01221 -0.00196 -0.05258 -0.07895 0.03163 61 5 C 1S 0.00675 0.01729 0.01963 0.00115 -0.00447 62 2S 0.15924 0.38494 -0.01330 0.21802 -0.12789 63 2PX -0.02634 -0.05489 0.06189 0.01674 -0.05123 64 2PY -0.05191 -0.05207 0.01990 -0.09215 0.02799 65 2PZ -0.01212 -0.02783 -0.00889 0.01539 -0.02048 66 3S -0.38220 -1.20870 -0.39158 -0.17574 0.76095 67 3PX -0.09348 0.54416 0.21782 0.12577 -0.01932 68 3PY 0.30791 0.31144 -0.05628 0.14420 -0.07916 69 3PZ 0.34585 0.35836 -0.13279 -0.14098 0.10488 70 4XX 0.03441 -0.02251 0.00091 -0.06656 0.00476 71 4YY 0.04595 0.07200 0.14111 -0.15365 -0.04811 72 4ZZ -0.11976 -0.13166 -0.08875 0.18419 0.08740 73 4XY 0.08065 -0.25239 0.05147 0.08733 -0.23861 74 4XZ -0.30855 0.02905 0.35951 0.09629 0.08208 75 4YZ 0.07661 0.00192 0.05265 -0.05033 -0.21704 76 6 C 1S -0.00675 -0.01729 0.01963 0.00115 0.00447 77 2S -0.15924 -0.38494 -0.01330 0.21802 0.12789 78 2PX 0.02634 0.05489 0.06189 0.01674 0.05123 79 2PY -0.05191 -0.05208 -0.01990 0.09215 0.02798 80 2PZ 0.01211 0.02782 -0.00889 0.01541 0.02049 81 3S 0.38220 1.20870 -0.39157 -0.17575 -0.76094 82 3PX 0.09348 -0.54416 0.21782 0.12577 0.01932 83 3PY 0.30799 0.31152 0.05631 -0.14417 -0.07913 84 3PZ -0.34579 -0.35829 -0.13277 -0.14101 -0.10490 85 4XX -0.03441 0.02251 0.00091 -0.06655 -0.00476 86 4YY -0.04598 -0.07201 0.14113 -0.15367 0.04820 87 4ZZ 0.11979 0.13166 -0.08877 0.18421 -0.08748 88 4XY 0.08058 -0.25238 -0.05155 -0.08735 -0.23859 89 4XZ 0.30857 -0.02911 0.35949 0.09627 -0.08213 90 4YZ 0.07657 0.00186 -0.05259 0.05024 -0.21701 91 7 H 1S -0.15400 -0.00585 0.01001 -0.02534 0.15803 92 2S -0.04933 -0.05022 0.07853 0.08583 0.17818 93 8 H 1S 0.04656 0.10180 0.09501 0.17018 0.01343 94 2S 0.08356 0.26922 -0.00209 0.00259 -0.04229 95 9 H 1S -0.04656 -0.10180 0.09501 0.17018 -0.01343 96 2S -0.08356 -0.26921 -0.00209 0.00259 0.04229 97 10 H 1S 0.15401 0.00585 0.01001 -0.02534 -0.15803 98 2S 0.04933 0.05022 0.07853 0.08583 -0.17818 99 11 H 1S 0.17406 0.22564 0.08905 -0.10858 -0.14536 100 2S 0.05218 0.16144 -0.03701 -0.01996 0.01007 101 12 H 1S -0.10360 -0.05852 -0.15128 -0.05077 -0.00614 102 2S 0.06968 0.18463 0.03002 0.05692 0.12631 103 13 H 1S -0.17406 -0.22564 0.08905 -0.10858 0.14536 104 2S -0.05218 -0.16144 -0.03701 -0.01996 -0.01007 105 14 H 1S 0.10360 0.05852 -0.15128 -0.05077 0.00614 106 2S -0.06968 -0.18463 0.03002 0.05692 -0.12631 107 15 C 1S -0.00360 -0.01419 -0.01599 0.02821 -0.00778 108 2S -0.25324 -0.82759 -0.00394 0.02076 0.21795 109 2PX -0.11566 0.06628 0.02009 0.08812 0.03533 110 2PY 0.06916 0.00620 0.01366 0.00064 -0.02238 111 2PZ -0.00075 -0.16701 0.03225 -0.03578 0.09561 112 3S 0.35009 1.33270 0.32509 -0.80673 0.10261 113 3PX 0.42280 0.14853 -0.08630 0.03693 0.35335 114 3PY 0.00426 -0.59914 0.09218 -0.07903 -0.26218 115 3PZ -0.57817 0.68271 0.24826 -0.29140 -0.68597 116 4XX -0.09568 0.32198 -0.10410 -0.05726 -0.09987 117 4YY -0.12350 -0.10939 -0.05518 0.20882 0.08385 118 4ZZ 0.29940 -0.10201 0.13853 -0.12357 -0.05589 119 4XY 0.01839 -0.07822 -0.05520 0.07288 0.10239 120 4XZ 0.20953 -0.16012 -0.20658 -0.18192 0.05045 121 4YZ -0.21635 -0.06024 0.14281 0.05984 -0.17656 122 16 O 1S -0.01532 0.01958 0.00909 -0.02399 -0.01474 123 2S 0.10106 -0.30498 0.12557 -0.18478 -0.09689 124 2PX 0.05929 -0.13990 -0.06871 -0.04367 -0.01421 125 2PY -0.05479 0.13087 -0.04104 -0.00518 -0.04473 126 2PZ -0.07517 0.05995 0.01484 0.05678 -0.07062 127 3S 0.15049 0.09333 -0.37123 0.81165 0.55109 128 3PX 0.08095 0.12955 0.04199 0.20452 0.32291 129 3PY 0.04700 -0.11639 0.11078 -0.23385 0.05071 130 3PZ 0.18885 -0.15033 0.02810 -0.15844 0.20369 131 4XX -0.08021 0.01221 -0.27895 -0.07694 -0.07865 132 4YY -0.03321 0.00830 0.00656 0.04666 -0.16538 133 4ZZ 0.08520 -0.03472 0.34622 -0.12325 0.17836 134 4XY -0.11625 -0.11077 -0.20106 -0.09182 -0.12359 135 4XZ 0.05749 -0.27452 -0.16862 -0.16109 0.07546 136 4YZ -0.20030 -0.05726 0.02903 0.06769 -0.30770 137 17 C 1S 0.00000 0.00000 -0.00584 0.00356 0.00000 138 2S 0.00000 0.00000 0.23273 -0.00468 0.00000 139 2PX 0.00000 0.00000 0.09933 -0.07790 0.00000 140 2PY -0.00696 -0.08576 0.00001 0.00000 -0.02367 141 2PZ 0.00000 -0.00001 -0.06458 0.01806 0.00000 142 3S -0.00001 0.00000 0.04034 -0.28460 0.00000 143 3PX 0.00000 0.00000 -0.42121 -0.14149 0.00000 144 3PY -0.03104 0.12802 0.00003 -0.00003 -0.04898 145 3PZ 0.00000 0.00002 -0.25918 0.27398 -0.00001 146 4XX 0.00000 0.00000 -0.13011 0.10344 0.00000 147 4YY 0.00005 0.00004 -0.11915 -0.02724 0.00008 148 4ZZ -0.00005 -0.00004 0.23969 -0.06987 -0.00008 149 4XY -0.29535 0.02143 -0.00001 -0.00004 -0.41117 150 4XZ -0.00003 0.00000 0.08643 0.32426 -0.00005 151 4YZ -0.27287 -0.20720 -0.00005 0.00001 -0.42284 152 18 C 1S 0.00360 0.01419 -0.01599 0.02821 0.00778 153 2S 0.25324 0.82759 -0.00394 0.02076 -0.21795 154 2PX 0.11566 -0.06628 0.02009 0.08812 -0.03533 155 2PY 0.06916 0.00616 -0.01367 -0.00064 -0.02236 156 2PZ 0.00076 0.16701 0.03225 -0.03578 -0.09562 157 3S -0.35008 -1.33270 0.32509 -0.80673 -0.10260 158 3PX -0.42280 -0.14853 -0.08630 0.03692 -0.35335 159 3PY 0.00413 -0.59898 -0.09224 0.07910 -0.26234 160 3PZ 0.57818 -0.68284 0.24823 -0.29138 0.68592 161 4XX 0.09568 -0.32198 -0.10410 -0.05726 0.09987 162 4YY 0.12359 0.10942 -0.05512 0.20884 -0.08378 163 4ZZ -0.29948 0.10198 0.13848 -0.12359 0.05583 164 4XY 0.01844 -0.07826 0.05524 -0.07284 0.10240 165 4XZ -0.20953 0.16010 -0.20656 -0.18194 -0.05043 166 4YZ -0.21624 -0.06024 -0.14286 -0.05976 -0.17660 167 19 H 1S -0.37299 0.07763 -0.01151 0.07879 -0.15514 168 2S -0.15570 0.17735 0.10006 -0.02479 -0.16151 169 20 H 1S 0.00000 0.00000 -0.06090 -0.02210 0.00000 170 2S 0.00000 0.00000 0.15461 -0.05627 0.00000 171 21 H 1S 0.00000 0.00000 -0.10418 -0.14222 0.00000 172 2S 0.00000 0.00000 -0.20893 0.09402 0.00000 173 22 H 1S 0.37299 -0.07763 -0.01151 0.07879 0.15514 174 2S 0.15570 -0.17735 0.10005 -0.02479 0.16151 175 23 O 1S 0.01532 -0.01958 0.00909 -0.02399 0.01474 176 2S -0.10106 0.30498 0.12558 -0.18477 0.09689 177 2PX -0.05929 0.13990 -0.06871 -0.04367 0.01421 178 2PY -0.05481 0.13088 0.04104 0.00517 -0.04475 179 2PZ 0.07516 -0.05992 0.01485 0.05678 0.07061 180 3S -0.15049 -0.09332 -0.37123 0.81165 -0.55109 181 3PX -0.08095 -0.12955 0.04199 0.20451 -0.32291 182 3PY 0.04705 -0.11643 -0.11079 0.23388 0.05075 183 3PZ -0.18884 0.15030 0.02808 -0.15839 -0.20368 184 4XX 0.08021 -0.01221 -0.27895 -0.07694 0.07865 185 4YY 0.03329 -0.00828 0.00658 0.04668 0.16550 186 4ZZ -0.08527 0.03470 0.34621 -0.12327 -0.17848 187 4XY -0.11624 -0.11083 0.20110 0.09185 -0.12357 188 4XZ -0.05751 0.27449 -0.16857 -0.16107 -0.07548 189 4YZ -0.20027 -0.05727 -0.02911 -0.06765 -0.30761 156 157 158 159 160 V V V V V Eigenvalues -- 2.36417 2.41737 2.42058 2.44679 2.45427 1 1 C 1S -0.08260 0.00197 -0.02608 0.03950 -0.01770 2 2S -0.83530 -0.11835 -0.15592 0.57325 -0.07837 3 2PX 0.15525 -0.10260 -0.04320 0.04373 -0.07354 4 2PY -0.07852 -0.04375 0.01527 0.07009 -0.00745 5 2PZ -0.01051 -0.09739 0.03352 0.09860 -0.00284 6 3S 3.57916 0.11724 0.88849 -2.20223 0.57159 7 3PX 0.39485 -0.27198 -0.15351 -0.32893 -0.03294 8 3PY 1.71206 0.13767 0.72191 -1.04745 0.39109 9 3PZ -0.16667 0.34159 -0.07503 -0.28883 0.29841 10 4XX 0.03459 -0.01217 0.35340 -0.17959 0.18812 11 4YY -0.01087 0.01358 -0.64708 0.07395 -0.19431 12 4ZZ 0.03975 0.03023 0.30202 0.02985 -0.00049 13 4XY 0.23345 -0.02459 -0.13181 0.03757 0.01714 14 4XZ -0.18294 0.01463 0.05973 -0.04226 0.15780 15 4YZ -0.10142 -0.01279 0.09981 0.02913 0.30325 16 2 C 1S 0.00727 -0.01412 0.01596 0.01754 0.00334 17 2S 0.12956 -0.16379 -0.07288 0.01794 -0.32117 18 2PX 0.00654 -0.07066 -0.02163 -0.02081 -0.01157 19 2PY 0.08462 0.05737 0.05247 -0.08655 -0.08827 20 2PZ 0.03555 0.03424 0.15181 -0.02833 0.12735 21 3S -1.80650 0.68622 -0.26842 0.39368 -0.22166 22 3PX -0.02510 -0.20454 0.01940 -0.09770 -0.08362 23 3PY -0.51337 0.52027 -0.08753 -0.17710 0.26106 24 3PZ 1.12534 -0.16178 0.23044 -0.56436 0.01992 25 4XX 0.03140 -0.06160 0.03548 0.12906 -0.01203 26 4YY 0.10233 0.06985 0.04450 -0.10435 0.24873 27 4ZZ -0.14139 0.01607 -0.04152 0.01028 -0.21441 28 4XY 0.01680 -0.62620 0.00249 -0.42864 0.02105 29 4XZ -0.13190 0.00602 -0.00871 -0.03774 0.15450 30 4YZ 0.03560 0.00104 -0.17228 -0.06259 0.01096 31 3 C 1S -0.00727 0.01412 0.01596 -0.01754 0.00334 32 2S -0.12956 0.16379 -0.07287 -0.01794 -0.32117 33 2PX -0.00654 0.07066 -0.02163 0.02081 -0.01157 34 2PY 0.08462 0.05738 -0.05250 -0.08655 0.08824 35 2PZ -0.03553 -0.03423 0.15179 0.02831 0.12737 36 3S 1.80650 -0.68622 -0.26843 -0.39368 -0.22166 37 3PX 0.02510 0.20454 0.01940 0.09770 -0.08362 38 3PY -0.51311 0.52023 0.08748 -0.17723 -0.26106 39 3PZ -1.12546 0.16189 0.23046 0.56432 0.01986 40 4XX -0.03140 0.06160 0.03548 -0.12906 -0.01203 41 4YY -0.10234 -0.06985 0.04443 0.10437 0.24874 42 4ZZ 0.14140 -0.01607 -0.04146 -0.01030 -0.21441 43 4XY 0.01677 -0.62620 -0.00250 -0.42865 -0.02108 44 4XZ 0.13191 -0.00617 -0.00871 0.03764 0.15450 45 4YZ 0.03554 0.00103 0.17231 -0.06256 -0.01084 46 4 C 1S 0.08260 -0.00197 -0.02608 -0.03950 -0.01770 47 2S 0.83530 0.11836 -0.15592 -0.57325 -0.07837 48 2PX -0.15525 0.10260 -0.04320 -0.04373 -0.07354 49 2PY -0.07852 -0.04377 -0.01528 0.07011 0.00745 50 2PZ 0.01049 0.09738 0.03352 -0.09859 -0.00284 51 3S -3.57917 -0.11725 0.88848 2.20223 0.57160 52 3PX -0.39485 0.27198 -0.15351 0.32892 -0.03293 53 3PY 1.71203 0.13776 -0.72189 -1.04751 -0.39116 54 3PZ 0.16706 -0.34156 -0.07520 0.28859 0.29833 55 4XX -0.03459 0.01216 0.35340 0.17959 0.18812 56 4YY 0.01091 -0.01357 -0.64704 -0.07397 -0.19419 57 4ZZ -0.03979 -0.03024 0.30198 -0.02983 -0.00061 58 4XY 0.23341 -0.02459 0.13179 0.03756 -0.01718 59 4XZ 0.18300 -0.01464 0.05976 0.04226 0.15780 60 4YZ -0.10141 -0.01278 -0.10006 0.02912 -0.30330 61 5 C 1S -0.10630 0.00751 0.01298 0.02789 0.00638 62 2S -0.57711 0.04627 -0.06917 0.09628 0.06421 63 2PX -0.10338 0.00779 0.08695 0.10087 0.00009 64 2PY -0.13311 0.03119 -0.03464 0.04149 -0.01930 65 2PZ 0.10005 0.01608 -0.04018 -0.01380 -0.00374 66 3S 4.15234 -0.24847 -0.24950 -1.38277 -0.17790 67 3PX -1.43860 0.34930 0.08104 -0.16242 0.06674 68 3PY -1.22975 -0.13873 0.04402 0.19927 0.06729 69 3PZ 0.20311 0.18177 -0.05261 -1.07251 -0.05379 70 4XX 0.07577 0.19217 0.02694 -0.25698 0.21039 71 4YY 0.33308 -0.04384 0.00906 -0.11203 0.00021 72 4ZZ -0.47865 -0.13975 0.03044 0.39007 -0.19471 73 4XY 0.12100 0.25547 0.06727 -0.07021 -0.01614 74 4XZ -0.35887 0.29461 0.05621 -0.16231 0.14744 75 4YZ -0.10734 0.15230 -0.03741 -0.43330 0.04719 76 6 C 1S 0.10630 -0.00751 0.01298 -0.02790 0.00638 77 2S 0.57711 -0.04627 -0.06917 -0.09628 0.06421 78 2PX 0.10338 -0.00779 0.08695 -0.10087 0.00009 79 2PY -0.13308 0.03120 0.03465 0.04149 0.01931 80 2PZ -0.10008 -0.01607 -0.04017 0.01381 -0.00374 81 3S -4.15234 0.24847 -0.24951 1.38277 -0.17789 82 3PX 1.43860 -0.34930 0.08104 0.16242 0.06674 83 3PY -1.22970 -0.13869 -0.04402 0.19903 -0.06728 84 3PZ -0.20339 -0.18180 -0.05263 1.07256 -0.05380 85 4XX -0.07577 -0.19217 0.02694 0.25698 0.21039 86 4YY -0.33304 0.04378 0.00905 0.11220 0.00023 87 4ZZ 0.47861 0.13981 0.03045 -0.39024 -0.19473 88 4XY 0.12092 0.25554 -0.06728 -0.07025 0.01611 89 4XZ 0.35889 -0.29455 0.05619 0.16229 0.14745 90 4YZ -0.10755 0.15228 0.03741 -0.43317 -0.04714 91 7 H 1S 0.00321 0.00572 0.43599 -0.04884 0.13857 92 2S 0.29092 0.04239 0.09225 -0.13274 0.09248 93 8 H 1S -0.02100 0.02470 -0.10868 0.03636 0.07884 94 2S -0.30059 0.08426 -0.02359 0.10335 0.03969 95 9 H 1S 0.02100 -0.02470 -0.10868 -0.03636 0.07884 96 2S 0.30059 -0.08426 -0.02359 -0.10335 0.03969 97 10 H 1S -0.00321 -0.00572 0.43598 0.04884 0.13857 98 2S -0.29092 -0.04239 0.09225 0.13274 0.09248 99 11 H 1S -0.12034 0.20747 -0.02011 -0.44835 0.12317 100 2S -0.09340 0.01619 0.04101 -0.06951 -0.03370 101 12 H 1S -0.03208 0.30574 -0.02573 -0.46401 -0.09308 102 2S -0.16976 -0.00981 0.04622 -0.22030 0.04771 103 13 H 1S 0.12034 -0.20747 -0.02011 0.44835 0.12317 104 2S 0.09340 -0.01619 0.04101 0.06951 -0.03370 105 14 H 1S 0.03208 -0.30574 -0.02573 0.46401 -0.09308 106 2S 0.16976 0.00981 0.04623 0.22030 0.04771 107 15 C 1S 0.03275 -0.02101 0.03095 0.06531 0.00722 108 2S 0.37189 -0.18106 -0.13858 0.26217 0.30494 109 2PX 0.20181 0.02978 -0.08497 0.04887 -0.00229 110 2PY -0.02260 -0.04720 -0.03265 0.04008 -0.14209 111 2PZ 0.03738 -0.04851 -0.08223 -0.08006 0.01557 112 3S -0.46739 0.79638 -0.41099 -2.52457 -0.46880 113 3PX -0.10259 -0.08347 -0.32399 -0.25724 0.10378 114 3PY 0.36803 -0.41234 -0.00576 1.07580 0.12495 115 3PZ 0.15529 0.71350 -0.24960 -0.23796 -0.52305 116 4XX 0.21638 0.02695 0.09913 0.12042 0.04597 117 4YY -0.04287 0.06336 0.11450 -0.21255 -0.11670 118 4ZZ -0.23895 -0.09679 -0.09999 0.11892 -0.04520 119 4XY 0.09482 0.15354 -0.11315 0.00908 0.02717 120 4XZ 0.06760 -0.01546 -0.10742 -0.03476 -0.02349 121 4YZ 0.13214 0.12151 -0.08718 0.06626 -0.22863 122 16 O 1S 0.00172 0.00954 0.00139 -0.00050 0.00300 123 2S -0.13628 -0.03175 -0.00247 -0.20957 -0.06132 124 2PX -0.06958 -0.03064 -0.04494 -0.04535 -0.02040 125 2PY 0.04422 0.00307 0.00162 0.05229 0.00068 126 2PZ 0.01687 -0.00720 -0.01937 -0.00410 -0.00377 127 3S 0.18353 -0.22619 -0.07051 0.47580 0.14594 128 3PX 0.14622 0.01323 0.04099 0.23108 0.22539 129 3PY -0.11674 0.07674 0.03382 -0.20298 0.08554 130 3PZ -0.01249 -0.02163 0.17617 -0.00979 -0.05820 131 4XX 0.16135 -0.07252 0.04930 0.05595 0.24221 132 4YY -0.08716 -0.05810 -0.06248 -0.03768 -0.11371 133 4ZZ -0.10362 0.18790 -0.00868 -0.05921 -0.12771 134 4XY -0.06859 -0.03768 -0.11401 -0.03874 0.14758 135 4XZ 0.06079 -0.12524 0.03842 -0.04651 0.12619 136 4YZ -0.08792 -0.13806 -0.23310 0.00783 0.22859 137 17 C 1S 0.00000 0.00000 -0.00131 0.00000 -0.01976 138 2S 0.00000 0.00000 -0.03205 0.00000 0.02174 139 2PX 0.00000 0.00000 -0.00903 0.00000 0.08830 140 2PY -0.00494 -0.03725 0.00000 -0.06398 0.00001 141 2PZ 0.00000 0.00000 0.01259 -0.00001 -0.07545 142 3S 0.00000 0.00000 0.00022 0.00000 0.49618 143 3PX 0.00000 0.00000 0.06705 0.00000 0.17838 144 3PY -0.00945 0.05435 0.00001 0.05870 0.00001 145 3PZ 0.00000 0.00001 -0.05463 0.00001 -0.04754 146 4XX 0.00000 0.00000 -0.35640 0.00000 0.50095 147 4YY 0.00000 0.00005 -0.11691 0.00001 0.04931 148 4ZZ 0.00000 -0.00005 0.47101 -0.00001 -0.57007 149 4XY -0.00437 -0.14610 0.00001 0.04448 0.00001 150 4XZ 0.00000 -0.00002 -0.13583 0.00001 -0.07304 151 4YZ -0.02009 -0.23244 -0.00008 -0.03924 0.00008 152 18 C 1S -0.03275 0.02101 0.03095 -0.06531 0.00722 153 2S -0.37189 0.18106 -0.13858 -0.26217 0.30494 154 2PX -0.20181 -0.02977 -0.08497 -0.04887 -0.00229 155 2PY -0.02260 -0.04721 0.03266 0.04006 0.14208 156 2PZ -0.03739 0.04850 -0.08222 0.08007 0.01561 157 3S 0.46739 -0.79638 -0.41101 2.52457 -0.46879 158 3PX 0.10259 0.08347 -0.32398 0.25724 0.10378 159 3PY 0.36806 -0.41217 0.00581 1.07575 -0.12483 160 3PZ -0.15520 -0.71359 -0.24961 0.23820 -0.52308 161 4XX -0.21638 -0.02695 0.09913 -0.12042 0.04597 162 4YY 0.04282 -0.06340 0.11446 0.21252 -0.11679 163 4ZZ 0.23900 0.09684 -0.09996 -0.11890 -0.04511 164 4XY 0.09484 0.15353 0.11317 0.00908 -0.02717 165 4XZ -0.06758 0.01550 -0.10739 0.03476 -0.02350 166 4YZ 0.13209 0.12147 0.08723 0.06634 0.22861 167 19 H 1S 0.28140 0.15262 0.02688 0.14229 -0.12370 168 2S -0.10661 0.23312 -0.06516 -0.06643 -0.13363 169 20 H 1S 0.00000 0.00000 -0.24352 0.00000 0.28671 170 2S 0.00000 0.00000 0.12853 0.00000 -0.22660 171 21 H 1S 0.00000 0.00000 0.21681 0.00000 -0.22532 172 2S 0.00000 0.00000 -0.06489 0.00000 0.10313 173 22 H 1S -0.28140 -0.15262 0.02688 -0.14229 -0.12370 174 2S 0.10661 -0.23312 -0.06516 0.06643 -0.13363 175 23 O 1S -0.00172 -0.00954 0.00139 0.00050 0.00300 176 2S 0.13628 0.03175 -0.00247 0.20957 -0.06132 177 2PX 0.06958 0.03064 -0.04494 0.04535 -0.02040 178 2PY 0.04422 0.00307 -0.00161 0.05229 -0.00068 179 2PZ -0.01686 0.00720 -0.01937 0.00411 -0.00377 180 3S -0.18353 0.22619 -0.07051 -0.47580 0.14594 181 3PX -0.14622 -0.01323 0.04099 -0.23108 0.22539 182 3PY -0.11674 0.07673 -0.03386 -0.20298 -0.08553 183 3PZ 0.01246 0.02164 0.17616 0.00974 -0.05822 184 4XX -0.16135 0.07252 0.04930 -0.05596 0.24221 185 4YY 0.08719 0.05816 -0.06257 0.03768 -0.11362 186 4ZZ 0.10358 -0.18795 -0.00859 0.05921 -0.12779 187 4XY -0.06858 -0.03771 0.11400 -0.03875 -0.14761 188 4XZ -0.06081 0.12523 0.03845 0.04650 0.12616 189 4YZ -0.08793 -0.13800 0.23308 0.00783 -0.22858 161 162 163 164 165 V V V V V Eigenvalues -- 2.48378 2.49438 2.54686 2.58989 2.63036 1 1 C 1S -0.02326 -0.00973 0.11876 0.02820 -0.00649 2 2S -0.10697 -0.56452 1.18577 0.99085 -0.07961 3 2PX 0.07423 0.04400 0.09978 0.07360 0.06380 4 2PY 0.00185 -0.13492 0.08898 0.18582 -0.01955 5 2PZ 0.02942 0.08773 -0.16456 0.14919 -0.01147 6 3S 0.59081 1.25010 -5.40080 -2.42139 0.25884 7 3PX 0.22252 0.15380 0.33734 0.34012 0.20469 8 3PY 0.62248 0.74240 -2.55144 -1.23137 0.17500 9 3PZ -0.09556 -0.00035 -0.00776 0.18596 0.14348 10 4XX 0.03820 0.05259 -0.20616 -0.01765 -0.02407 11 4YY -0.37501 0.04815 0.17924 -0.22755 -0.07171 12 4ZZ 0.34293 0.04234 -0.10455 -0.02246 0.10903 13 4XY 0.10749 0.08418 0.16102 0.09433 0.18098 14 4XZ -0.23096 0.02140 -0.08365 -0.00166 -0.13361 15 4YZ -0.11934 0.08456 -0.14335 0.14612 0.06631 16 2 C 1S 0.02411 0.01550 -0.07262 0.03844 -0.00117 17 2S 0.19101 -0.17943 -0.41999 0.70003 -0.34662 18 2PX -0.00039 0.01492 0.00825 0.02988 0.01525 19 2PY 0.16754 -0.11165 0.11819 -0.01479 -0.04662 20 2PZ 0.05376 0.08214 -0.05414 -0.17801 0.10412 21 3S -0.28881 -0.67425 5.15564 -1.80605 0.04826 22 3PX -0.01187 0.15475 0.14479 -0.02571 -0.12246 23 3PY -0.33711 -0.19733 1.73193 -1.08202 0.20764 24 3PZ 0.40168 0.20054 -2.48500 0.82254 -0.15600 25 4XX 0.14860 0.10196 -0.41695 0.18883 0.03295 26 4YY -0.16291 -0.13532 0.18318 -0.06544 0.09152 27 4ZZ 0.06705 0.08178 0.25552 -0.25959 -0.02647 28 4XY 0.00372 0.26099 0.03250 0.09153 -0.00936 29 4XZ -0.06002 -0.06387 -0.04213 0.01416 0.11477 30 4YZ -0.18244 -0.07459 -0.00375 0.20708 -0.02304 31 3 C 1S 0.02411 -0.01550 0.07262 -0.03844 -0.00117 32 2S 0.19101 0.17943 0.41999 -0.70002 -0.34662 33 2PX -0.00039 -0.01492 -0.00825 -0.02988 0.01525 34 2PY -0.16755 -0.11163 0.11818 -0.01483 0.04660 35 2PZ 0.05372 -0.08216 0.05417 0.17800 0.10414 36 3S -0.28879 0.67425 -5.15564 1.80605 0.04827 37 3PX -0.01187 -0.15475 -0.14479 0.02571 -0.12246 38 3PY 0.33701 -0.19728 1.73136 -1.08184 -0.20761 39 3PZ 0.40175 -0.20059 2.48540 -0.82279 -0.15605 40 4XX 0.14860 -0.10196 0.41695 -0.18883 0.03295 41 4YY -0.16298 0.13535 -0.18318 0.06535 0.09151 42 4ZZ 0.06713 -0.08181 -0.25552 0.25967 -0.02646 43 4XY -0.00371 0.26098 0.03249 0.09153 0.00934 44 4XZ -0.06002 0.06392 0.04214 -0.01414 0.11478 45 4YZ 0.18238 -0.07453 -0.00373 0.20703 0.02307 46 4 C 1S -0.02326 0.00973 -0.11876 -0.02820 -0.00649 47 2S -0.10696 0.56452 -1.18578 -0.99085 -0.07962 48 2PX 0.07423 -0.04400 -0.09978 -0.07361 0.06380 49 2PY -0.00186 -0.13490 0.08895 0.18585 0.01956 50 2PZ 0.02942 -0.08776 0.16458 -0.14914 -0.01147 51 3S 0.59080 -1.25010 5.40081 2.42139 0.25885 52 3PX 0.22253 -0.15380 -0.33733 -0.34012 0.20469 53 3PY -0.62245 0.74239 -2.55145 -1.23133 -0.17504 54 3PZ -0.09570 0.00052 0.00718 -0.18624 0.14345 55 4XX 0.03820 -0.05259 0.20616 0.01765 -0.02407 56 4YY -0.37505 -0.04818 -0.17918 0.22749 -0.07169 57 4ZZ 0.34297 -0.04231 0.10449 0.02252 0.10900 58 4XY -0.10744 0.08419 0.16100 0.09433 -0.18095 59 4XZ -0.23099 -0.02138 0.08368 0.00169 -0.13365 60 4YZ 0.11915 0.08456 -0.14342 0.14617 -0.06635 61 5 C 1S 0.02606 -0.04535 -0.00430 0.03851 0.02078 62 2S -0.14502 -0.51248 -0.07477 0.32866 0.08810 63 2PX 0.11759 0.01338 0.17325 0.06033 0.02530 64 2PY -0.01721 -0.02861 -0.08094 0.04959 -0.03113 65 2PZ -0.07231 0.00632 -0.10350 0.01060 -0.01537 66 3S -0.35831 2.26632 -1.22519 -2.05876 -0.35415 67 3PX 0.25300 -0.49674 0.29119 0.21374 0.24750 68 3PY -0.01357 -0.73617 -0.07962 0.72388 0.02251 69 3PZ -0.03210 0.17602 0.06646 -0.50322 -0.09042 70 4XX -0.25603 -0.02598 -0.08047 0.10720 -0.05572 71 4YY 0.11646 0.08926 0.18419 -0.13322 0.06762 72 4ZZ 0.25496 0.00848 -0.12187 -0.01368 0.01820 73 4XY 0.09996 0.31205 0.11427 -0.19903 0.05610 74 4XZ 0.06178 0.04673 -0.01316 0.00455 0.12430 75 4YZ -0.04554 -0.08479 -0.11023 0.21861 0.02660 76 6 C 1S 0.02606 0.04535 0.00430 -0.03851 0.02078 77 2S -0.14502 0.51248 0.07477 -0.32866 0.08810 78 2PX 0.11760 -0.01338 -0.17325 -0.06033 0.02530 79 2PY 0.01723 -0.02861 -0.08097 0.04960 0.03113 80 2PZ -0.07231 -0.00633 0.10349 -0.01059 -0.01536 81 3S -0.35831 -2.26632 1.22519 2.05876 -0.35414 82 3PX 0.25300 0.49674 -0.29119 -0.21374 0.24750 83 3PY 0.01358 -0.73613 -0.07960 0.72377 -0.02249 84 3PZ -0.03210 -0.17619 -0.06648 0.50339 -0.09042 85 4XX -0.25603 0.02598 0.08047 -0.10720 -0.05572 86 4YY 0.11645 -0.08923 -0.18415 0.13313 0.06763 87 4ZZ 0.25498 -0.00851 0.12183 0.01377 0.01819 88 4XY -0.09998 0.31207 0.11427 -0.19903 -0.05613 89 4XZ 0.06176 -0.04665 0.01318 -0.00460 0.12429 90 4YZ 0.04550 -0.08481 -0.11031 0.21864 -0.02658 91 7 H 1S 0.26755 0.01421 -0.10333 0.08583 0.03628 92 2S 0.10614 0.20147 -0.43056 -0.24335 0.05740 93 8 H 1S -0.14797 -0.04498 -0.02567 0.11721 0.03021 94 2S -0.14247 -0.01461 0.71871 -0.43078 0.08458 95 9 H 1S -0.14797 0.04498 0.02567 -0.11721 0.03021 96 2S -0.14247 0.01461 -0.71871 0.43078 0.08458 97 10 H 1S 0.26755 -0.01420 0.10333 -0.08583 0.03628 98 2S 0.10613 -0.20147 0.43056 0.24335 0.05740 99 11 H 1S -0.09433 -0.15837 0.08320 0.12774 0.05008 100 2S 0.05725 -0.02536 0.22616 -0.13299 -0.05819 101 12 H 1S 0.00631 0.19971 -0.04868 -0.13544 -0.04886 102 2S -0.05811 -0.07531 -0.09441 -0.14755 -0.01614 103 13 H 1S -0.09433 0.15837 -0.08320 -0.12774 0.05008 104 2S 0.05725 0.02535 -0.22616 0.13299 -0.05819 105 14 H 1S 0.00631 -0.19971 0.04868 0.13544 -0.04886 106 2S -0.05811 0.07531 0.09441 0.14755 -0.01614 107 15 C 1S -0.00615 0.06104 0.02320 0.07572 0.00275 108 2S -0.05903 0.42043 0.25902 0.97008 0.24082 109 2PX -0.14088 0.16517 -0.31779 -0.15700 0.13550 110 2PY 0.03461 0.11799 -0.02841 0.11915 -0.10050 111 2PZ 0.00912 -0.00385 -0.07358 0.11358 0.03142 112 3S 0.13167 -1.94163 -2.05315 -4.12872 -0.47821 113 3PX -0.07080 -0.00191 -1.25017 -0.38896 0.51355 114 3PY 0.09513 0.89609 0.02040 1.29091 0.26532 115 3PZ 0.23208 0.15545 -0.40213 -1.40441 -0.44853 116 4XX -0.14916 -0.15696 -0.00016 0.14929 -0.15214 117 4YY -0.01366 -0.33367 0.00852 -0.33403 -0.02872 118 4ZZ 0.23692 0.48329 -0.02605 0.00682 0.10566 119 4XY 0.01538 0.02472 0.18109 0.20865 -0.06523 120 4XZ -0.11127 -0.26073 -0.36398 -0.17831 0.35919 121 4YZ 0.08043 0.11985 -0.29180 0.29673 -0.02405 122 16 O 1S 0.00332 0.00044 0.01321 0.00946 -0.04092 123 2S 0.21053 -0.17691 0.31402 0.14261 -0.77765 124 2PX 0.05139 -0.00648 0.04331 0.01867 0.02177 125 2PY -0.02605 0.07748 -0.03647 -0.01182 0.09171 126 2PZ 0.02090 0.02414 -0.04791 -0.01650 -0.04672 127 3S -0.55684 0.39263 -0.81857 0.01331 2.46322 128 3PX -0.24432 0.13419 -0.15220 0.27174 0.22402 129 3PY 0.14120 -0.23048 0.35022 0.19532 -1.06461 130 3PZ -0.14826 -0.17979 0.12377 0.00284 0.18797 131 4XX -0.15616 -0.19507 0.01560 -0.04721 -0.12995 132 4YY 0.09205 -0.02714 -0.17253 -0.19654 0.45215 133 4ZZ 0.09229 0.19091 0.19624 0.23566 -0.48289 134 4XY 0.19611 -0.07753 0.25483 0.00356 -0.03809 135 4XZ -0.06746 -0.32001 0.09906 0.15796 0.01585 136 4YZ 0.26745 0.07373 0.01193 -0.00120 -0.20196 137 17 C 1S -0.00872 0.00000 0.00000 0.00000 0.05901 138 2S -0.05182 0.00000 0.00000 0.00000 -0.48957 139 2PX 0.00406 0.00000 0.00000 0.00000 -0.39061 140 2PY 0.00000 -0.05985 0.09056 0.19303 -0.00004 141 2PZ -0.03971 -0.00001 0.00001 0.00002 0.35038 142 3S 0.39366 0.00000 0.00000 0.00000 -1.72485 143 3PX 0.23271 0.00000 0.00000 0.00000 -0.66077 144 3PY -0.00001 0.05938 0.15726 0.28552 -0.00005 145 3PZ 0.08461 0.00001 0.00002 0.00003 0.46167 146 4XX 0.40044 0.00000 0.00000 0.00000 -0.08769 147 4YY 0.00970 0.00004 0.00001 0.00006 0.19495 148 4ZZ -0.40992 -0.00004 -0.00002 -0.00006 0.02618 149 4XY -0.00001 -0.00731 0.23245 0.19025 -0.00006 150 4XZ 0.08928 0.00000 0.00003 0.00002 0.50733 151 4YZ 0.00005 -0.18991 -0.07489 -0.29837 0.00002 152 18 C 1S -0.00615 -0.06104 -0.02320 -0.07572 0.00275 153 2S -0.05903 -0.42043 -0.25902 -0.97008 0.24082 154 2PX -0.14088 -0.16517 0.31779 0.15700 0.13550 155 2PY -0.03462 0.11799 -0.02843 0.11917 0.10050 156 2PZ 0.00911 0.00388 0.07358 -0.11355 0.03144 157 3S 0.13167 1.94163 2.05314 4.12872 -0.47820 158 3PX -0.07080 0.00191 1.25018 0.38896 0.51355 159 3PY -0.09518 0.89613 0.02031 1.29060 -0.26521 160 3PZ 0.23205 -0.15525 0.40213 1.40470 -0.44859 161 4XX -0.14917 0.15696 0.00016 -0.14929 -0.15215 162 4YY -0.01363 0.33362 -0.00841 0.33392 -0.02873 163 4ZZ 0.23689 -0.48325 0.02593 -0.00671 0.10567 164 4XY -0.01535 0.02467 0.18101 0.20861 0.06515 165 4XZ -0.11128 0.26073 0.36402 0.17836 0.35920 166 4YZ -0.08049 0.12006 -0.29181 0.29682 0.02402 167 19 H 1S -0.07238 -0.00978 -0.00781 0.14551 -0.11550 168 2S 0.12884 0.14617 0.15920 -0.34967 -0.08596 169 20 H 1S 0.14409 0.00000 0.00000 0.00000 0.10708 170 2S -0.17470 0.00000 0.00000 0.00000 -0.00234 171 21 H 1S -0.21741 0.00000 0.00000 0.00000 0.03318 172 2S 0.13973 0.00000 0.00000 0.00000 0.02948 173 22 H 1S -0.07238 0.00978 0.00781 -0.14551 -0.11550 174 2S 0.12884 -0.14617 -0.15920 0.34967 -0.08595 175 23 O 1S 0.00332 -0.00044 -0.01322 -0.00946 -0.04092 176 2S 0.21053 0.17691 -0.31402 -0.14261 -0.77765 177 2PX 0.05139 0.00648 -0.04331 -0.01867 0.02177 178 2PY 0.02605 0.07748 -0.03649 -0.01182 -0.09170 179 2PZ 0.02091 -0.02412 0.04790 0.01650 -0.04674 180 3S -0.55684 -0.39263 0.81857 -0.01332 2.46322 181 3PX -0.24432 -0.13419 0.15220 -0.27174 0.22401 182 3PY -0.14117 -0.23052 0.35025 0.19532 1.06457 183 3PZ -0.14829 0.17974 -0.12369 -0.00280 0.18821 184 4XX -0.15616 0.19507 -0.01560 0.04722 -0.12995 185 4YY 0.09216 0.02711 0.17252 0.19654 0.45207 186 4ZZ 0.09219 -0.19088 -0.19624 -0.23566 -0.48281 187 4XY -0.19609 -0.07760 0.25485 0.00359 0.03808 188 4XZ -0.06750 0.31999 -0.09901 -0.15796 0.01585 189 4YZ -0.26745 0.07378 0.01203 -0.00109 0.20220 166 167 168 169 170 V V V V V Eigenvalues -- 2.66728 2.67462 2.69678 2.69986 2.70300 1 1 C 1S -0.03933 0.00372 -0.00506 0.02157 0.00344 2 2S -0.45800 0.01749 -0.31758 0.35080 0.11731 3 2PX -0.00675 0.07958 0.07390 -0.06064 0.15685 4 2PY -0.01768 0.02918 -0.07675 0.05586 0.00067 5 2PZ -0.00502 0.25269 0.11343 -0.05538 -0.07684 6 3S 2.22856 -0.06633 0.46280 -0.94065 -0.28698 7 3PX -0.05329 0.18073 0.88189 -0.12294 0.71175 8 3PY 1.01341 0.03342 0.68344 -0.66609 -0.21231 9 3PZ 0.24221 0.96388 0.13032 0.20814 -0.32069 10 4XX 0.16340 -0.43368 -0.24714 -0.01289 0.32864 11 4YY -0.09017 0.11162 0.17957 -0.04849 -0.03254 12 4ZZ -0.01297 0.34611 0.19344 -0.04110 -0.36380 13 4XY 0.00089 0.07030 0.28041 0.15168 0.33183 14 4XZ -0.12577 -0.30935 -0.01600 0.34005 -0.44946 15 4YZ 0.22098 0.52239 -0.00136 0.08465 -0.11770 16 2 C 1S 0.03784 0.04543 0.04599 -0.01120 -0.02315 17 2S 0.04272 0.29943 0.14416 -0.11482 -0.06682 18 2PX -0.02076 -0.01948 -0.00096 0.00060 -0.00046 19 2PY -0.14100 0.11962 -0.09973 -0.04521 -0.07650 20 2PZ 0.07132 0.14148 0.02803 -0.01182 -0.08702 21 3S -2.26316 -1.10367 -2.08886 0.93979 0.50031 22 3PX -0.14920 0.00391 -0.13278 -0.04317 0.01637 23 3PY -0.77684 0.14814 -0.89723 0.41646 -0.04403 24 3PZ 0.81193 0.68158 0.77716 -0.49280 -0.33105 25 4XX 0.30889 0.24455 0.22794 -0.02386 -0.14561 26 4YY -0.26355 0.06436 -0.13893 -0.08309 -0.00263 27 4ZZ -0.05628 -0.40928 -0.04444 0.08881 0.14592 28 4XY -0.12731 0.00877 0.14201 0.17345 -0.02235 29 4XZ 0.05201 -0.03110 0.13049 0.22374 -0.09704 30 4YZ 0.20893 -0.24852 0.11782 -0.00031 0.12798 31 3 C 1S -0.03784 0.04543 -0.04599 0.01120 -0.02315 32 2S -0.04272 0.29943 -0.14416 0.11482 -0.06682 33 2PX 0.02076 -0.01948 0.00096 -0.00060 -0.00046 34 2PY -0.14098 -0.11965 -0.09972 -0.04521 0.07652 35 2PZ -0.07134 0.14145 -0.02805 0.01181 -0.08700 36 3S 2.26314 -1.10372 2.08887 -0.93980 0.50028 37 3PX 0.14920 0.00391 0.13278 0.04317 0.01637 38 3PY -0.77666 -0.14828 -0.89705 0.41635 0.04412 39 3PZ -0.81209 0.68157 -0.77737 0.49290 -0.33103 40 4XX -0.30889 0.24455 -0.22795 0.02386 -0.14561 41 4YY 0.26347 0.06426 0.13888 0.08309 -0.00258 42 4ZZ 0.05635 -0.40919 0.04449 -0.08881 0.14587 43 4XY -0.12730 -0.00876 0.14204 0.17350 0.02238 44 4XZ -0.05204 -0.03110 -0.13046 -0.22370 -0.09704 45 4YZ 0.20899 0.24864 0.11784 -0.00026 -0.12802 46 4 C 1S 0.03933 0.00372 0.00506 -0.02157 0.00344 47 2S 0.45800 0.01748 0.31758 -0.35080 0.11730 48 2PX 0.00675 0.07958 -0.07390 0.06064 0.15685 49 2PY -0.01768 -0.02924 -0.07673 0.05585 -0.00065 50 2PZ 0.00502 0.25268 -0.11345 0.05539 -0.07684 51 3S -2.22856 -0.06629 -0.46280 0.94065 -0.28697 52 3PX 0.05329 0.18072 -0.88189 0.12293 0.71176 53 3PY 1.01346 -0.03366 0.68347 -0.66604 0.21236 54 3PZ -0.24197 0.96388 -0.13017 -0.20829 -0.32064 55 4XX -0.16341 -0.43367 0.24715 0.01289 0.32864 56 4YY 0.09009 0.11183 -0.17957 0.04846 -0.03258 57 4ZZ 0.01306 0.34591 -0.19345 0.04113 -0.36375 58 4XY 0.00086 -0.07023 0.28041 0.15176 -0.33173 59 4XZ 0.12576 -0.30937 0.01606 -0.34001 -0.44954 60 4YZ 0.22099 -0.52245 -0.00135 0.08465 0.11779 61 5 C 1S -0.03021 -0.01647 0.03651 0.00198 0.03909 62 2S -0.09279 -0.05876 0.00646 -0.20649 0.11451 63 2PX -0.07289 -0.04335 -0.05241 0.12145 0.11039 64 2PY -0.04273 0.01471 0.18818 -0.03819 -0.07005 65 2PZ 0.05342 -0.01168 0.02081 -0.02643 -0.06275 66 3S 1.29684 0.35585 -0.23653 -0.00926 -0.74465 67 3PX -0.27806 -0.13252 -0.25021 -0.05675 0.37969 68 3PY -0.35937 0.05271 0.65088 -0.32032 -0.15748 69 3PZ -0.00427 0.13059 0.28600 -0.22629 -0.22623 70 4XX -0.12364 0.04192 0.47054 -0.24897 -0.17174 71 4YY 0.18159 -0.05708 -0.62337 0.12306 0.09429 72 4ZZ -0.08346 -0.00833 0.24558 0.21946 0.10051 73 4XY -0.17153 -0.02735 0.22662 0.16503 0.21744 74 4XZ -0.12425 -0.09223 0.05117 -0.05649 0.31897 75 4YZ 0.06152 0.02615 -0.05503 -0.12040 -0.12555 76 6 C 1S 0.03021 -0.01648 -0.03651 -0.00198 0.03909 77 2S 0.09279 -0.05876 -0.00646 0.20649 0.11451 78 2PX 0.07289 -0.04335 0.05241 -0.12145 0.11039 79 2PY -0.04272 -0.01471 0.18819 -0.03820 0.07007 80 2PZ -0.05343 -0.01168 -0.02077 0.02642 -0.06274 81 3S -1.29684 0.35586 0.23652 0.00927 -0.74465 82 3PX 0.27806 -0.13252 0.25021 0.05674 0.37968 83 3PY -0.35937 -0.05274 0.65095 -0.32037 0.15752 84 3PZ 0.00419 0.13058 -0.28586 0.22622 -0.22619 85 4XX 0.12364 0.04192 -0.47054 0.24897 -0.17173 86 4YY -0.18162 -0.05706 0.62339 -0.12301 0.09423 87 4ZZ 0.08348 -0.00834 -0.24560 -0.21951 0.10056 88 4XY -0.17156 0.02738 0.22662 0.16502 -0.21751 89 4XZ 0.12421 -0.09223 -0.05111 0.05652 0.31893 90 4YZ 0.06145 -0.02617 -0.05480 -0.12038 0.12555 91 7 H 1S 0.04645 -0.03537 -0.00923 -0.01911 -0.00309 92 2S 0.05462 0.00618 0.27109 -0.23784 -0.05381 93 8 H 1S 0.14792 0.02830 0.07158 0.01711 -0.00377 94 2S -0.28958 -0.14980 -0.29079 0.15613 0.08188 95 9 H 1S -0.14792 0.02830 -0.07158 -0.01711 -0.00377 96 2S 0.28957 -0.14981 0.29080 -0.15613 0.08188 97 10 H 1S -0.04645 -0.03537 0.00923 0.01911 -0.00309 98 2S -0.05462 0.00618 -0.27109 0.23784 -0.05380 99 11 H 1S -0.04492 0.00483 -0.02674 -0.19065 -0.03732 100 2S -0.10015 0.07679 0.01866 0.08770 -0.00956 101 12 H 1S -0.08064 -0.01834 0.19843 -0.09334 -0.04627 102 2S 0.05306 -0.07533 -0.06375 -0.09978 -0.00922 103 13 H 1S 0.04492 0.00483 0.02674 0.19065 -0.03731 104 2S 0.10015 0.07678 -0.01866 -0.08770 -0.00956 105 14 H 1S 0.08064 -0.01834 -0.19843 0.09334 -0.04627 106 2S -0.05306 -0.07533 0.06375 0.09978 -0.00922 107 15 C 1S -0.03045 -0.05067 0.02967 -0.04116 -0.04020 108 2S -0.46980 -0.15149 0.42807 -0.02232 -0.04605 109 2PX 0.04479 0.01422 0.11358 -0.05415 -0.02237 110 2PY -0.08968 0.10724 -0.04873 -0.12907 0.09082 111 2PZ -0.06553 0.06673 0.03318 -0.03494 0.09270 112 3S 2.28080 1.18087 -1.50869 0.66349 0.81644 113 3PX -0.10215 0.17992 0.12666 -0.64159 0.05851 114 3PY -0.99164 0.15793 -0.15640 -0.36185 0.00298 115 3PZ 0.85797 0.52094 -1.24460 0.56363 0.17281 116 4XX -0.19913 0.24805 -0.04296 -0.12030 0.35865 117 4YY 0.22864 -0.14637 0.06389 0.52330 -0.12928 118 4ZZ 0.10238 -0.12217 -0.18360 -0.44660 -0.28028 119 4XY 0.40047 0.14069 0.10088 0.13081 0.09037 120 4XZ -0.10333 0.24046 -0.05664 -0.03023 0.16214 121 4YZ -0.16302 0.18918 -0.20816 0.31813 0.01659 122 16 O 1S -0.02834 0.02100 -0.02003 -0.00027 0.01998 123 2S 0.00255 0.32618 -0.26996 0.10531 0.21311 124 2PX 0.04825 0.03732 -0.02696 0.03585 -0.01117 125 2PY -0.05726 -0.00829 -0.00897 -0.00247 -0.02242 126 2PZ 0.02289 -0.00178 0.00539 -0.01262 -0.02173 127 3S 0.05210 -1.12235 1.06941 -0.43831 -0.80447 128 3PX -0.31725 -0.25632 0.42180 -0.31668 -0.04539 129 3PY 0.00241 0.31036 -0.11373 -0.03852 0.36675 130 3PZ -0.04188 -0.03347 0.01273 0.12436 0.10377 131 4XX 0.05711 0.01362 0.21402 -0.18277 0.08208 132 4YY -0.04272 -0.03459 -0.09962 0.10113 -0.07109 133 4ZZ -0.13576 0.13428 -0.20936 0.10970 0.06502 134 4XY 0.35974 0.01180 0.08342 -0.03807 0.04920 135 4XZ -0.33046 0.07089 0.00452 -0.03073 0.25948 136 4YZ -0.07858 -0.02162 -0.05591 -0.12911 -0.03586 137 17 C 1S 0.00000 -0.01364 0.00000 0.00000 -0.01826 138 2S 0.00000 -0.04372 0.00000 0.00000 0.12596 139 2PX 0.00000 0.07201 0.00000 0.00000 0.12381 140 2PY -0.28005 0.00001 -0.10847 -0.08589 0.00001 141 2PZ -0.00003 -0.06991 -0.00001 -0.00001 -0.08267 142 3S 0.00000 0.68627 0.00000 0.00000 0.58232 143 3PX 0.00000 0.31353 0.00000 0.00000 0.09517 144 3PY -0.32654 0.00002 -0.03984 -0.17227 0.00003 145 3PZ -0.00004 -0.18573 -0.00001 -0.00002 -0.27977 146 4XX 0.00000 -0.09930 0.00000 0.00000 -0.10818 147 4YY -0.00007 0.02944 -0.00003 0.00001 0.07914 148 4ZZ 0.00007 0.10239 0.00003 -0.00001 -0.03255 149 4XY -0.09997 0.00002 -0.01020 -0.22362 0.00002 150 4XZ -0.00001 -0.18535 0.00000 -0.00002 -0.18520 151 4YZ 0.36269 -0.00001 0.13438 -0.03610 0.00001 152 18 C 1S 0.03045 -0.05067 -0.02967 0.04116 -0.04020 153 2S 0.46980 -0.15150 -0.42807 0.02232 -0.04605 154 2PX -0.04479 0.01422 -0.11358 0.05415 -0.02237 155 2PY -0.08969 -0.10725 -0.04872 -0.12907 -0.09084 156 2PZ 0.06551 0.06670 -0.03319 0.03491 0.09268 157 3S -2.28078 1.18091 1.50869 -0.66351 0.81642 158 3PX 0.10216 0.17992 -0.12666 0.64159 0.05852 159 3PY -0.99145 -0.15803 -0.15668 -0.36173 -0.00302 160 3PZ -0.85818 0.52091 1.24457 -0.56372 0.17280 161 4XX 0.19914 0.24805 0.04296 0.12030 0.35865 162 4YY -0.22858 -0.14629 -0.06381 -0.52342 -0.12928 163 4ZZ -0.10244 -0.12224 0.18352 0.44673 -0.28028 164 4XY 0.40044 -0.14075 0.10087 0.13081 -0.09041 165 4XZ 0.10343 0.24042 0.05666 0.03025 0.16212 166 4YZ -0.16305 -0.18919 -0.20822 0.31788 -0.01654 167 19 H 1S -0.09778 0.09881 -0.06093 0.32246 0.06357 168 2S 0.28711 0.07252 -0.25660 0.06074 -0.08854 169 20 H 1S 0.00000 -0.10016 0.00000 0.00000 0.00596 170 2S 0.00000 0.03124 0.00000 0.00000 0.03518 171 21 H 1S 0.00000 0.06607 0.00000 0.00000 0.04068 172 2S 0.00000 -0.03820 0.00000 0.00000 -0.11971 173 22 H 1S 0.09778 0.09880 0.06093 -0.32246 0.06356 174 2S -0.28711 0.07252 0.25660 -0.06074 -0.08854 175 23 O 1S 0.02834 0.02100 0.02003 0.00027 0.01998 176 2S -0.00255 0.32618 0.26996 -0.10532 0.21311 177 2PX -0.04825 0.03733 0.02696 -0.03585 -0.01117 178 2PY -0.05725 0.00829 -0.00897 -0.00247 0.02242 179 2PZ -0.02290 -0.00178 -0.00539 0.01262 -0.02173 180 3S -0.05211 -1.12235 -1.06941 0.43832 -0.80446 181 3PX 0.31725 -0.25633 -0.42180 0.31668 -0.04539 182 3PY 0.00240 -0.31036 -0.11373 -0.03849 -0.36678 183 3PZ 0.04188 -0.03354 -0.01276 -0.12437 0.10368 184 4XX -0.05711 0.01363 -0.21402 0.18277 0.08209 185 4YY 0.04275 -0.03460 0.09964 -0.10108 -0.07111 186 4ZZ 0.13573 0.13429 0.20933 -0.10975 0.06503 187 4XY 0.35967 -0.01182 0.08342 -0.03808 -0.04926 188 4XZ 0.33054 0.07088 -0.00450 0.03072 0.25947 189 4YZ -0.07860 0.02158 -0.05594 -0.12911 0.03582 171 172 173 174 175 V V V V V Eigenvalues -- 2.74316 2.81970 2.84354 2.87859 2.88833 1 1 C 1S -0.05192 -0.00116 -0.05905 -0.00736 -0.05888 2 2S -0.34747 -0.14950 -1.09693 -0.22789 -0.79420 3 2PX -0.01313 0.04837 -0.19184 0.01522 0.04614 4 2PY -0.02747 -0.02900 -0.12046 -0.01998 -0.06413 5 2PZ -0.17533 0.00963 -0.05314 0.18528 0.00009 6 3S 1.42103 0.36780 3.82505 0.70023 3.40222 7 3PX 0.05878 0.05939 -0.99557 0.03132 0.10745 8 3PY 0.52888 0.11998 1.94243 0.50396 1.40605 9 3PZ -0.48045 -0.05383 0.06555 1.03003 0.12736 10 4XX 0.39585 0.04118 0.06320 -0.24354 0.20131 11 4YY -0.22616 0.04696 0.19070 0.19292 -0.02821 12 4ZZ -0.14385 -0.02090 0.07043 0.16851 0.00669 13 4XY 0.08177 0.09157 -0.25558 0.00236 0.18735 14 4XZ 0.09167 -0.09820 0.37327 -0.10384 -0.32466 15 4YZ -0.10860 -0.00395 0.05748 0.43193 0.07625 16 2 C 1S -0.06642 -0.00213 0.01666 0.00923 0.00819 17 2S -0.19999 -0.04758 -0.04747 0.26276 -0.14021 18 2PX -0.00919 -0.00149 -0.01639 -0.01082 -0.03174 19 2PY 0.40144 -0.01082 0.07681 0.56546 -0.01280 20 2PZ 0.04875 0.00450 0.12587 0.13763 0.08244 21 3S 2.37428 -0.01041 -1.76954 -0.21673 -1.07669 22 3PX -0.02351 -0.01891 -0.01349 -0.08625 -0.22542 23 3PY 1.14291 0.02959 -0.29868 0.93920 -0.01948 24 3PZ -0.61043 -0.00421 0.99309 0.99692 0.67910 25 4XX -0.50709 0.02070 0.11107 -0.04391 0.09637 26 4YY 0.63334 0.00663 0.11750 0.89889 -0.03018 27 4ZZ -0.05229 -0.01622 -0.14110 -0.70395 -0.01226 28 4XY 0.02623 -0.01367 0.01714 -0.01137 -0.12159 29 4XZ 0.04288 0.01927 0.11017 0.04668 0.06406 30 4YZ -0.10040 0.02370 0.24379 -0.02383 -0.13111 31 3 C 1S 0.06642 -0.00213 -0.01666 -0.00923 -0.00819 32 2S 0.20000 -0.04758 0.04747 -0.26276 0.14020 33 2PX 0.00919 -0.00149 0.01639 0.01082 0.03174 34 2PY 0.40145 0.01082 0.07684 0.56549 -0.01278 35 2PZ -0.04865 0.00451 -0.12585 -0.13751 -0.08244 36 3S -2.37428 -0.01039 1.76954 0.21673 1.07669 37 3PX 0.02351 -0.01891 0.01349 0.08625 0.22542 38 3PY 1.14278 -0.02960 -0.29845 0.93942 -0.01932 39 3PZ 0.61069 -0.00423 -0.99316 -0.99671 -0.67911 40 4XX 0.50709 0.02069 -0.11107 0.04391 -0.09637 41 4YY -0.63330 0.00664 -0.11760 -0.89888 0.03023 42 4ZZ 0.05225 -0.01623 0.14119 0.70394 0.01221 43 4XY 0.02624 0.01367 0.01717 -0.01136 -0.12157 44 4XZ -0.04288 0.01928 -0.11016 -0.04668 -0.06409 45 4YZ -0.10058 -0.02369 0.24373 -0.02425 -0.13111 46 4 C 1S 0.05192 -0.00116 0.05905 0.00736 0.05888 47 2S 0.34747 -0.14949 1.09693 0.22789 0.79420 48 2PX 0.01313 0.04837 0.19184 -0.01522 -0.04614 49 2PY -0.02751 0.02899 -0.12047 -0.01994 -0.06413 50 2PZ 0.17533 0.00964 0.05311 -0.18528 -0.00011 51 3S -1.42103 0.36777 -3.82505 -0.70023 -3.40222 52 3PX -0.05878 0.05940 0.99557 -0.03132 -0.10745 53 3PY 0.52877 -0.11995 1.94245 0.50419 1.40607 54 3PZ 0.48057 -0.05386 -0.06511 -1.02992 -0.12704 55 4XX -0.39585 0.04118 -0.06319 0.24354 -0.20131 56 4YY 0.22620 0.04695 -0.19073 -0.19309 0.02818 57 4ZZ 0.14381 -0.02090 -0.07041 -0.16833 -0.00666 58 4XY 0.08179 -0.09155 -0.25550 0.00234 0.18728 59 4XZ -0.09166 -0.09822 -0.37333 0.10384 0.32470 60 4YZ -0.10857 0.00397 0.05745 0.43192 0.07626 61 5 C 1S -0.01061 0.01507 -0.00801 0.00085 -0.03114 62 2S -0.22949 0.05186 -0.06203 0.07128 -0.12650 63 2PX -0.07792 0.02390 -0.04067 0.00870 -0.14539 64 2PY 0.12687 -0.01582 -0.05032 -0.03454 0.08876 65 2PZ 0.04258 -0.02015 0.02745 0.00680 0.09646 66 3S 0.94926 -0.28825 1.22510 0.00039 1.56406 67 3PX -0.47642 0.17728 -0.07996 0.18848 -0.67597 68 3PY 0.22082 -0.01591 -0.65924 -0.22092 -0.01379 69 3PZ 0.25049 -0.02936 -0.10942 0.02434 0.21745 70 4XX 0.17794 -0.05357 -0.20457 -0.13773 0.16186 71 4YY -0.38692 0.04343 0.13311 0.07021 -0.24833 72 4ZZ 0.26567 0.03595 0.08268 0.02505 0.05624 73 4XY -0.10367 0.02644 0.19438 0.08586 -0.15220 74 4XZ -0.22625 0.06725 0.10343 0.04717 -0.23608 75 4YZ 0.02619 0.00635 -0.13296 -0.04279 0.02097 76 6 C 1S 0.01061 0.01507 0.00801 -0.00085 0.03114 77 2S 0.22949 0.05186 0.06203 -0.07128 0.12650 78 2PX 0.07792 0.02390 0.04067 -0.00870 0.14539 79 2PY 0.12688 0.01582 -0.05032 -0.03453 0.08878 80 2PZ -0.04255 -0.02015 -0.02747 -0.00681 -0.09644 81 3S -0.94926 -0.28826 -1.22510 -0.00039 -1.56406 82 3PX 0.47642 0.17728 0.07996 -0.18848 0.67598 83 3PY 0.22088 0.01591 -0.65926 -0.22091 -0.01374 84 3PZ -0.25044 -0.02935 0.10927 -0.02439 -0.21745 85 4XX -0.17794 -0.05356 0.20457 0.13773 -0.16186 86 4YY 0.38691 0.04343 -0.13306 -0.07019 0.24833 87 4ZZ -0.26566 0.03595 -0.08273 -0.02507 -0.05623 88 4XY -0.10372 -0.02645 0.19440 0.08588 -0.15225 89 4XZ 0.22623 0.06725 -0.10338 -0.04716 0.23605 90 4YZ 0.02637 -0.00635 -0.13297 -0.04281 0.02105 91 7 H 1S 0.08173 -0.03919 -0.05966 -0.04566 -0.02137 92 2S 0.14775 0.05744 0.41790 0.20892 0.20679 93 8 H 1S -0.11978 0.02768 0.11668 0.10161 -0.04896 94 2S 0.29833 -0.00798 -0.26159 -0.11126 -0.09552 95 9 H 1S 0.11978 0.02768 -0.11668 -0.10161 0.04896 96 2S -0.29833 -0.00798 0.26159 0.11126 0.09552 97 10 H 1S -0.08173 -0.03919 0.05966 0.04566 0.02137 98 2S -0.14775 0.05744 -0.41790 -0.20892 -0.20679 99 11 H 1S -0.13982 0.02598 -0.15460 -0.02010 -0.11315 100 2S 0.02481 -0.00975 -0.01381 0.00927 -0.03792 101 12 H 1S 0.00963 -0.01253 0.03803 0.00379 -0.02691 102 2S 0.08114 -0.01775 0.04360 0.00308 0.03641 103 13 H 1S 0.13982 0.02598 0.15460 0.02010 0.11315 104 2S -0.02481 -0.00975 0.01381 -0.00927 0.03792 105 14 H 1S -0.00963 -0.01253 -0.03803 -0.00379 0.02691 106 2S -0.08114 -0.01775 -0.04360 -0.00308 -0.03641 107 15 C 1S -0.01857 0.01470 -0.08630 0.00395 -0.06686 108 2S -0.26979 0.00958 -0.65838 0.09823 -0.73325 109 2PX 0.14167 0.16289 0.08892 -0.09899 -0.07648 110 2PY 0.02688 -0.10325 0.01432 -0.01268 -0.14206 111 2PZ -0.02656 -0.01150 0.05915 0.02246 -0.07718 112 3S 1.12973 -0.44529 4.62286 0.00321 4.09075 113 3PX 0.23105 0.23674 0.30675 -0.45308 -0.29984 114 3PY -0.02639 -0.06144 -0.83203 -0.25016 -1.31578 115 3PZ 0.80097 -0.18109 1.60900 -0.11821 1.48438 116 4XX 0.02010 -0.09181 0.27454 -0.08874 -0.14093 117 4YY -0.14457 -0.04666 -0.19766 0.07917 0.43253 118 4ZZ 0.16186 0.14011 -0.03530 0.00225 -0.10827 119 4XY 0.30732 0.25611 0.21694 -0.19099 -0.17588 120 4XZ 0.16672 0.11034 0.21107 -0.19721 -0.25760 121 4YZ 0.07690 -0.06427 -0.09841 -0.05513 -0.04770 122 16 O 1S -0.00513 -0.05269 0.01953 -0.00460 0.03202 123 2S -0.02929 -0.46868 0.56855 -0.02060 0.62348 124 2PX 0.01675 0.02179 0.01555 -0.00615 0.01770 125 2PY 0.01216 -0.04496 -0.03250 -0.00211 0.01270 126 2PZ -0.00153 0.00027 0.00657 -0.00163 0.02712 127 3S -0.06370 1.77111 -1.89341 0.04838 -2.19763 128 3PX -0.08630 -0.04446 -0.23278 -0.21057 -0.34104 129 3PY -0.07139 -0.47818 0.73618 -0.09970 0.67104 130 3PZ -0.08288 0.19041 -0.22449 0.16669 -0.28766 131 4XX 0.07903 0.20854 0.18553 -0.16232 -0.08891 132 4YY -0.04977 -0.29122 -0.33744 0.13753 -0.18804 133 4ZZ -0.02949 -0.13638 0.10571 -0.00588 0.29295 134 4XY 0.05429 0.37486 -0.07000 0.09519 -0.26952 135 4XZ -0.18183 -0.47367 0.12691 0.02478 0.03965 136 4YZ -0.06050 -0.32647 0.20730 -0.05196 0.31609 137 17 C 1S 0.00000 0.06243 0.00000 0.00000 0.00000 138 2S 0.00000 -0.26078 0.00000 0.00000 0.00000 139 2PX 0.00000 -0.24347 0.00000 0.00000 0.00000 140 2PY -0.10926 -0.00002 0.55065 -0.13778 0.62513 141 2PZ -0.00001 0.24014 0.00006 -0.00002 0.00007 142 3S 0.00000 -1.65339 0.00001 0.00000 -0.00001 143 3PX 0.00000 -0.17252 0.00000 0.00000 0.00000 144 3PY -0.03422 -0.00002 0.42675 -0.22508 0.47169 145 3PZ 0.00000 0.17973 0.00005 -0.00003 0.00005 146 4XX 0.00000 0.50993 0.00000 0.00000 0.00000 147 4YY -0.00001 -0.86125 0.00006 -0.00002 0.00008 148 4ZZ 0.00001 0.46029 -0.00006 0.00002 -0.00008 149 4XY -0.00523 0.00000 0.50862 -0.16652 0.44795 150 4XZ 0.00000 -0.01338 0.00006 -0.00002 0.00005 151 4YZ 0.06008 -0.00017 -0.28499 0.11254 -0.41425 152 18 C 1S 0.01857 0.01470 0.08629 -0.00395 0.06686 153 2S 0.26979 0.00958 0.65838 -0.09823 0.73325 154 2PX -0.14167 0.16289 -0.08892 0.09899 0.07648 155 2PY 0.02687 0.10325 0.01433 -0.01267 -0.14208 156 2PZ 0.02657 -0.01148 -0.05914 -0.02247 0.07715 157 3S -1.12973 -0.44533 -4.62285 -0.00321 -4.09075 158 3PX -0.23106 0.23674 -0.30676 0.45308 0.29983 159 3PY -0.02621 0.06148 -0.83167 -0.25019 -1.31544 160 3PZ -0.80098 -0.18110 -1.60919 0.11815 -1.48468 161 4XX -0.02010 -0.09181 -0.27454 0.08875 0.14093 162 4YY 0.14454 -0.04668 0.19770 -0.07915 -0.43251 163 4ZZ -0.16183 0.14013 0.03526 -0.00227 0.10826 164 4XY 0.30736 -0.25613 0.21699 -0.19103 -0.17594 165 4XZ -0.16665 0.11028 -0.21102 0.19716 0.25756 166 4YZ 0.07698 0.06422 -0.09837 -0.05515 -0.04784 167 19 H 1S 0.01333 -0.04454 -0.07686 -0.03215 -0.01071 168 2S 0.18544 0.01532 0.18795 -0.03282 0.28692 169 20 H 1S 0.00000 -0.06194 0.00000 0.00000 0.00000 170 2S 0.00000 0.22819 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 -0.05435 0.00000 0.00000 0.00000 172 2S 0.00000 0.23924 0.00000 0.00000 0.00000 173 22 H 1S -0.01333 -0.04454 0.07686 0.03215 0.01071 174 2S -0.18544 0.01532 -0.18795 0.03282 -0.28692 175 23 O 1S 0.00513 -0.05269 -0.01953 0.00460 -0.03202 176 2S 0.02929 -0.46869 -0.56855 0.02060 -0.62348 177 2PX -0.01675 0.02179 -0.01555 0.00615 -0.01770 178 2PY 0.01216 0.04496 -0.03250 -0.00211 0.01270 179 2PZ 0.00153 0.00028 -0.00658 0.00163 -0.02712 180 3S 0.06369 1.77113 1.89340 -0.04838 2.19764 181 3PX 0.08630 -0.04446 0.23279 0.21057 0.34104 182 3PY -0.07141 0.47814 0.73613 -0.09966 0.67098 183 3PZ 0.08286 0.19052 0.22466 -0.16671 0.28781 184 4XX -0.07903 0.20854 -0.18553 0.16232 0.08891 185 4YY 0.04980 -0.29135 0.33736 -0.13751 0.18791 186 4ZZ 0.02947 -0.13625 -0.10562 0.00586 -0.29283 187 4XY 0.05425 -0.37475 -0.06997 0.09519 -0.26952 188 4XZ 0.18184 -0.47376 -0.12692 -0.02476 -0.03971 189 4YZ -0.06049 0.32643 0.20742 -0.05200 0.31622 176 177 178 179 180 V V V V V Eigenvalues -- 2.93728 2.97039 3.14582 4.02867 4.18226 1 1 C 1S -0.00728 0.04249 -0.06413 -0.04908 -0.15475 2 2S -0.13786 0.08265 -1.05917 0.26778 0.77940 3 2PX 0.01887 0.05548 -0.06630 -0.02906 0.02054 4 2PY -0.03458 -0.04486 -0.11811 -0.01153 -0.00887 5 2PZ 0.02099 -0.20130 -0.04505 -0.03319 0.01205 6 3S 0.59087 -1.29838 3.93800 0.30301 0.56225 7 3PX 0.09266 0.19335 -0.53071 0.10196 -0.01499 8 3PY 0.24181 -0.52152 1.85056 0.06905 0.16774 9 3PZ -0.19865 -0.58037 -0.30717 -0.10438 -0.02487 10 4XX -0.00153 0.20748 0.20889 -0.12198 -0.46323 11 4YY -0.02837 0.35583 0.02767 -0.20111 -0.64355 12 4ZZ 0.06009 -0.52025 0.11368 -0.17381 -0.45790 13 4XY 0.08827 0.08040 -0.01980 0.02856 0.01762 14 4XZ -0.11259 -0.04650 -0.01198 -0.00004 -0.02174 15 4YZ -0.03760 -0.12399 -0.09843 -0.03717 -0.00027 16 2 C 1S -0.00600 -0.03737 0.01068 0.04077 -0.16176 17 2S 0.00134 -0.05803 -0.22841 -0.39012 1.15671 18 2PX -0.02231 0.00037 -0.02480 -0.00255 0.00990 19 2PY 0.02468 -0.01553 -0.06122 -0.05009 0.06184 20 2PZ 0.01654 -0.03294 0.08450 -0.00556 -0.01000 21 3S 0.04401 1.42073 -1.30957 -0.05857 0.25838 22 3PX -0.01225 0.06618 -0.09237 -0.06044 -0.01918 23 3PY -0.06070 -0.00210 -0.35767 0.06531 -0.10726 24 3PZ -0.00094 -1.09513 0.61212 -0.06716 0.14136 25 4XX 0.01599 -0.16006 0.12126 0.18076 -0.64816 26 4YY -0.04880 0.00771 -0.10700 0.19091 -0.62414 27 4ZZ -0.00054 0.09004 0.09344 0.19970 -0.63636 28 4XY -0.00294 -0.07643 -0.03782 -0.00624 -0.00460 29 4XZ 0.03791 -0.03674 0.06468 0.04431 0.00244 30 4YZ -0.00256 0.82988 -0.05905 0.02091 0.04124 31 3 C 1S -0.00600 0.03737 -0.01068 0.04077 -0.16175 32 2S 0.00134 0.05803 0.22841 -0.39013 1.15671 33 2PX -0.02231 -0.00037 0.02480 -0.00255 0.00990 34 2PY -0.02468 -0.01553 -0.06120 0.05009 -0.06184 35 2PZ 0.01653 0.03294 -0.08451 -0.00555 -0.01001 36 3S 0.04401 -1.42073 1.30958 -0.05857 0.25838 37 3PX -0.01225 -0.06618 0.09237 -0.06044 -0.01918 38 3PY 0.06070 -0.00235 -0.35753 -0.06530 0.10723 39 3PZ -0.00093 1.09513 -0.61220 -0.06717 0.14139 40 4XX 0.01599 0.16006 -0.12126 0.18076 -0.64816 41 4YY -0.04880 -0.00804 0.10703 0.19092 -0.62413 42 4ZZ -0.00054 -0.08971 -0.09347 0.19970 -0.63637 43 4XY 0.00293 -0.07644 -0.03781 0.00623 0.00460 44 4XZ 0.03791 0.03672 -0.06469 0.04431 0.00244 45 4YZ 0.00255 0.82990 -0.05900 -0.02092 -0.04123 46 4 C 1S -0.00728 -0.04249 0.06413 -0.04908 -0.15475 47 2S -0.13786 -0.08265 1.05917 0.26778 0.77940 48 2PX 0.01887 -0.05548 0.06630 -0.02906 0.02054 49 2PY 0.03458 -0.04490 -0.11812 0.01154 0.00886 50 2PZ 0.02100 0.20129 0.04502 -0.03319 0.01205 51 3S 0.59087 1.29838 -3.93800 0.30300 0.56224 52 3PX 0.09265 -0.19335 0.53071 0.10196 -0.01499 53 3PY -0.24177 -0.52166 1.85049 -0.06902 -0.16773 54 3PZ -0.19871 0.58026 0.30759 -0.10439 -0.02491 55 4XX -0.00153 -0.20748 -0.20889 -0.12198 -0.46323 56 4YY -0.02838 -0.35578 -0.02763 -0.20112 -0.64355 57 4ZZ 0.06011 0.52020 -0.11372 -0.17380 -0.45790 58 4XY -0.08825 0.08039 -0.01980 -0.02856 -0.01762 59 4XZ -0.11261 0.04652 0.01198 -0.00005 -0.02174 60 4YZ 0.03757 -0.12422 -0.09841 0.03717 0.00022 61 5 C 1S 0.02523 -0.00520 -0.03798 -0.09290 -0.21267 62 2S 0.09060 -0.01113 -0.16364 0.71505 1.26042 63 2PX 0.02773 0.00023 -0.11094 -0.01142 0.02164 64 2PY -0.03269 0.01101 0.04428 -0.02596 -0.01746 65 2PZ -0.02873 0.00256 0.08578 -0.01726 0.00205 66 3S -0.50440 -0.15620 1.93675 0.04139 0.62339 67 3PX 0.33358 -0.16495 -0.79171 0.22252 0.03860 68 3PY -0.00286 0.22722 -0.40739 0.00999 0.05545 69 3PZ 0.00238 0.06477 -0.08144 0.02267 -0.06763 70 4XX -0.09654 0.03833 0.08865 -0.42932 -0.82318 71 4YY 0.06628 -0.10605 -0.16437 -0.33730 -0.72623 72 4ZZ 0.08830 0.04801 0.01324 -0.38989 -0.84234 73 4XY 0.02827 0.02803 -0.00787 0.00360 -0.04100 74 4XZ 0.04038 -0.12775 -0.07728 0.00327 -0.01994 75 4YZ 0.02281 0.00297 -0.05412 0.01943 0.01130 76 6 C 1S 0.02523 0.00520 0.03798 -0.09290 -0.21267 77 2S 0.09060 0.01113 0.16364 0.71505 1.26042 78 2PX 0.02773 -0.00023 0.11094 -0.01142 0.02164 79 2PY 0.03270 0.01101 0.04430 0.02597 0.01746 80 2PZ -0.02872 -0.00256 -0.08577 -0.01725 0.00205 81 3S -0.50440 0.15620 -1.93675 0.04139 0.62339 82 3PX 0.33358 0.16495 0.79170 0.22252 0.03861 83 3PY 0.00286 0.22723 -0.40741 -0.00999 -0.05544 84 3PZ 0.00238 -0.06472 0.08135 0.02267 -0.06764 85 4XX -0.09654 -0.03832 -0.08865 -0.42932 -0.82318 86 4YY 0.06629 0.10605 0.16439 -0.33730 -0.72622 87 4ZZ 0.08829 -0.04801 -0.01326 -0.38990 -0.84235 88 4XY -0.02828 0.02800 -0.00789 -0.00360 0.04100 89 4XZ 0.04038 0.12775 0.07728 0.00327 -0.01993 90 4YZ -0.02282 0.00301 -0.05407 -0.01941 -0.01127 91 7 H 1S 0.01733 -0.14762 0.00022 0.02835 0.11248 92 2S 0.07224 0.03761 0.40040 0.00094 -0.10932 93 8 H 1S -0.00393 0.32509 -0.04177 -0.01295 0.07227 94 2S -0.01187 0.07054 -0.13540 0.08116 -0.20301 95 9 H 1S -0.00393 -0.32509 0.04177 -0.01295 0.07227 96 2S -0.01187 -0.07054 0.13540 0.08116 -0.20301 97 10 H 1S 0.01733 0.14762 -0.00022 0.02835 0.11248 98 2S 0.07224 -0.03761 -0.40040 0.00094 -0.10932 99 11 H 1S 0.04047 -0.01360 -0.18522 0.07809 0.07101 100 2S 0.00341 0.06083 -0.03996 -0.08882 -0.21073 101 12 H 1S -0.00125 -0.02759 0.00096 0.03549 0.09796 102 2S -0.06843 -0.01433 -0.06623 -0.15384 -0.19976 103 13 H 1S 0.04047 0.01360 0.18522 0.07809 0.07101 104 2S 0.00341 -0.06083 0.03996 -0.08882 -0.21073 105 14 H 1S -0.00125 0.02759 -0.00096 0.03549 0.09796 106 2S -0.06843 0.01433 0.06623 -0.15384 -0.19976 107 15 C 1S 0.05454 0.01427 -0.10418 -0.04910 -0.11095 108 2S -0.13139 0.11770 -0.47549 0.45799 0.68056 109 2PX 0.38456 -0.03780 -0.33462 0.05574 0.02689 110 2PY -0.11891 -0.00204 0.17040 -0.05229 -0.00521 111 2PZ -0.11263 -0.02460 0.12749 -0.02193 -0.01051 112 3S -1.40026 -0.85692 5.27368 -0.88608 0.33926 113 3PX 0.69282 -0.04885 -0.79643 0.51898 -0.23929 114 3PY -0.25002 0.45931 -0.35274 -0.09603 0.02646 115 3PZ -0.44362 0.00944 2.01411 -0.22481 0.03258 116 4XX -0.40866 -0.08365 0.64506 -0.25572 -0.47356 117 4YY 0.23228 -0.00252 -0.40021 -0.16650 -0.37864 118 4ZZ 0.23771 0.08806 -0.17595 -0.17774 -0.44066 119 4XY 0.23902 -0.23616 -0.18558 -0.04602 0.06585 120 4XZ 0.39537 -0.00672 -0.26579 0.06223 0.01871 121 4YZ -0.09779 0.05104 0.07599 0.01628 0.02289 122 16 O 1S -0.00925 0.00505 -0.01581 -0.36599 0.08711 123 2S -0.19303 -0.05570 0.61130 -0.39870 0.08844 124 2PX -0.05784 0.01112 0.03065 -0.05767 0.05123 125 2PY -0.05001 0.02629 0.02000 0.11147 -0.02813 126 2PZ 0.02175 -0.00574 -0.00472 -0.00218 -0.01154 127 3S 0.56840 0.11741 -1.85967 4.55143 -1.02933 128 3PX 1.35450 -0.10903 -1.72753 0.32613 -0.04968 129 3PY 0.37056 -0.21760 0.03388 -0.87296 0.16696 130 3PZ -0.60743 0.05311 0.57780 0.03553 -0.01025 131 4XX 0.58608 -0.12614 -0.69826 -1.08020 0.32583 132 4YY -0.42532 0.15471 0.25133 -1.11997 0.24856 133 4ZZ -0.11992 0.03935 0.03097 -1.26171 0.30789 134 4XY -0.57968 -0.06583 0.44634 0.01872 -0.05895 135 4XZ -0.19947 -0.01071 0.20959 -0.08323 -0.02877 136 4YZ 0.31598 -0.00450 -0.23469 -0.08942 0.03579 137 17 C 1S -0.05896 0.00000 0.00000 -0.11557 0.09173 138 2S 0.09366 0.00000 0.00000 0.92834 -0.49119 139 2PX 0.24877 0.00000 0.00000 -0.12780 0.06089 140 2PY 0.00003 -0.09006 -0.25957 -0.00001 0.00000 141 2PZ -0.24975 -0.00001 -0.00003 0.08127 -0.02342 142 3S 1.94919 0.00000 0.00000 -1.94062 0.04125 143 3PX 0.41656 0.00000 0.00000 -0.58746 -0.03573 144 3PY 0.00004 -0.09992 -0.77046 -0.00006 0.00001 145 3PZ -0.36779 -0.00001 -0.00009 0.56861 -0.11485 146 4XX -0.17825 0.00000 0.00000 -0.54008 0.35234 147 4YY 0.34450 -0.00001 -0.00005 -0.36540 0.31144 148 4ZZ -0.09850 0.00001 0.00005 -0.51924 0.35172 149 4XY 0.00002 -0.10941 -0.26771 -0.00001 0.00000 150 4XZ -0.20497 -0.00001 -0.00003 0.04963 0.01454 151 4YZ 0.00006 0.02796 0.26388 0.00002 -0.00001 152 18 C 1S 0.05454 -0.01427 0.10418 -0.04910 -0.11095 153 2S -0.13139 -0.11770 0.47549 0.45799 0.68057 154 2PX 0.38456 0.03779 0.33462 0.05574 0.02689 155 2PY 0.11893 -0.00205 0.17043 0.05229 0.00521 156 2PZ -0.11260 0.02460 -0.12746 -0.02192 -0.01051 157 3S -1.40026 0.85692 -5.27368 -0.88608 0.33925 158 3PX 0.69282 0.04885 0.79642 0.51898 -0.23928 159 3PY 0.25012 0.45931 -0.35228 0.09608 -0.02647 160 3PZ -0.44357 -0.00933 -2.01420 -0.22479 0.03257 161 4XX -0.40866 0.08365 -0.64506 -0.25572 -0.47356 162 4YY 0.23225 0.00250 0.40018 -0.16649 -0.37864 163 4ZZ 0.23774 -0.08804 0.17597 -0.17775 -0.44067 164 4XY -0.23912 -0.23616 -0.18564 0.04600 -0.06585 165 4XZ 0.39532 0.00666 0.26575 0.06224 0.01869 166 4YZ 0.09779 0.05106 0.07605 -0.01628 -0.02287 167 19 H 1S -0.04754 0.03131 0.01598 0.05834 0.05027 168 2S 0.01959 0.05850 0.15436 0.01687 -0.08442 169 20 H 1S -0.09699 0.00000 0.00000 0.22329 -0.03547 170 2S -0.08690 0.00000 0.00000 -0.08551 0.06939 171 21 H 1S -0.01817 0.00000 0.00000 0.21014 -0.07841 172 2S -0.09305 0.00000 0.00000 0.01563 0.00697 173 22 H 1S -0.04754 -0.03131 -0.01598 0.05834 0.05027 174 2S 0.01959 -0.05850 -0.15436 0.01687 -0.08442 175 23 O 1S -0.00925 -0.00505 0.01581 -0.36599 0.08711 176 2S -0.19303 0.05570 -0.61130 -0.39869 0.08844 177 2PX -0.05784 -0.01112 -0.03065 -0.05767 0.05123 178 2PY 0.05001 0.02629 0.02000 -0.11147 0.02813 179 2PZ 0.02176 0.00575 0.00473 -0.00221 -0.01153 180 3S 0.56840 -0.11742 1.85967 4.55142 -1.02931 181 3PX 1.35450 0.10903 1.72753 0.32612 -0.04967 182 3PY -0.37042 -0.21759 0.03401 0.87295 -0.16695 183 3PZ -0.60752 -0.05316 -0.57779 0.03572 -0.01029 184 4XX 0.58608 0.12614 0.69825 -1.08020 0.32583 185 4YY -0.42520 -0.15471 -0.25124 -1.12000 0.24857 186 4ZZ -0.12004 -0.03935 -0.03106 -1.26167 0.30788 187 4XY 0.57973 -0.06583 0.44639 -0.01870 0.05896 188 4XZ -0.19934 0.01070 -0.20949 -0.08324 -0.02875 189 4YZ -0.31606 -0.00453 -0.23474 0.08945 -0.03580 181 182 183 184 185 V V V V V Eigenvalues -- 4.20413 4.27530 4.29375 4.41846 4.42206 1 1 C 1S -0.08138 -0.00238 -0.07315 0.09690 0.12913 2 2S -0.48341 -0.10967 0.46200 -0.52158 -0.03024 3 2PX -0.10211 -0.02040 -0.06606 -0.01530 -0.02471 4 2PY -0.04386 0.00054 -0.00756 0.01896 0.08226 5 2PZ -0.01215 0.03046 -0.00257 0.02634 -0.02771 6 3S 2.87901 0.17132 0.27422 -0.60435 -1.21381 7 3PX -0.30024 0.02752 0.26387 0.06574 -0.02448 8 3PY 1.43489 0.11843 -0.07040 -0.11772 -0.80176 9 3PZ 0.03625 -0.00479 -0.12057 -0.20779 0.00966 10 4XX 0.05960 0.00157 -0.29674 0.33828 0.33725 11 4YY -0.06946 0.01658 -0.30746 0.37928 0.30438 12 4ZZ -0.02890 0.10305 -0.26923 0.43776 0.20315 13 4XY -0.03981 -0.02894 -0.05895 0.01853 -0.01362 14 4XZ 0.01134 0.01717 0.10929 -0.01232 0.02764 15 4YZ 0.01012 0.05078 -0.02400 0.04597 -0.05346 16 2 C 1S -0.06589 -0.20703 -0.00594 -0.23704 0.27306 17 2S 0.44276 1.18387 0.00774 1.11996 -1.48894 18 2PX -0.04205 0.00082 -0.00343 0.01453 -0.00378 19 2PY -0.07857 0.03665 -0.01104 -0.00094 0.23396 20 2PZ 0.04619 0.06962 -0.02079 0.11140 -0.09887 21 3S -0.95469 0.56902 0.07190 1.09709 -1.25360 22 3PX -0.03655 -0.01418 0.02179 -0.05113 0.02483 23 3PY -0.21239 0.05989 -0.01682 0.10420 -0.31797 24 3PZ 0.77196 -0.11266 -0.02682 -0.44371 -0.09335 25 4XX -0.20613 -0.77289 -0.01696 -0.87720 1.02854 26 4YY -0.37605 -0.72947 -0.01229 -0.77287 1.27690 27 4ZZ -0.31212 -0.82235 0.01034 -0.89518 1.04374 28 4XY 0.00995 0.00136 0.02270 -0.00268 0.01116 29 4XZ 0.04426 0.00254 -0.04760 0.03923 0.00024 30 4YZ -0.01068 0.00313 0.02865 -0.00094 -0.00581 31 3 C 1S 0.06589 -0.20703 -0.00594 -0.23701 -0.27308 32 2S -0.44275 1.18388 0.00774 1.11980 1.48905 33 2PX 0.04205 0.00082 -0.00343 0.01453 0.00378 34 2PY -0.07856 -0.03666 0.01105 0.00089 0.23394 35 2PZ -0.04621 0.06961 -0.02079 0.11139 0.09894 36 3S 0.95469 0.56901 0.07190 1.09695 1.25371 37 3PX 0.03655 -0.01419 0.02179 -0.05112 -0.02483 38 3PY -0.21221 -0.05986 0.01683 -0.10407 -0.31800 39 3PZ -0.77201 -0.11267 -0.02682 -0.44374 0.09323 40 4XX 0.20613 -0.77289 -0.01696 -0.87710 -1.02863 41 4YY 0.37605 -0.72947 -0.01228 -0.77274 -1.27698 42 4ZZ 0.31212 -0.82236 0.01033 -0.89507 -1.04384 43 4XY 0.00996 -0.00137 -0.02269 0.00267 0.01116 44 4XZ -0.04426 0.00254 -0.04761 0.03923 -0.00023 45 4YZ -0.01066 -0.00310 -0.02866 0.00097 -0.00587 46 4 C 1S 0.08138 -0.00238 -0.07315 0.09691 -0.12912 47 2S 0.48340 -0.10968 0.46200 -0.52158 0.03019 48 2PX 0.10211 -0.02040 -0.06606 -0.01531 0.02470 49 2PY -0.04386 -0.00055 0.00756 -0.01897 0.08225 50 2PZ 0.01214 0.03046 -0.00256 0.02633 0.02773 51 3S -2.87901 0.17134 0.27421 -0.60447 1.21375 52 3PX 0.30023 0.02752 0.26387 0.06574 0.02449 53 3PY 1.43490 -0.11844 0.07043 0.11784 -0.80174 54 3PZ -0.03593 -0.00482 -0.12056 -0.20777 -0.00986 55 4XX -0.05960 0.00157 -0.29674 0.33832 -0.33722 56 4YY 0.06946 0.01660 -0.30747 0.37933 -0.30432 57 4ZZ 0.02891 0.10302 -0.26922 0.43776 -0.20312 58 4XY -0.03981 0.02893 0.05892 -0.01853 -0.01361 59 4XZ -0.01135 0.01718 0.10931 -0.01232 -0.02764 60 4YZ 0.01013 -0.05080 0.02399 -0.04598 -0.05349 61 5 C 1S 0.02255 0.11874 0.22024 0.06609 -0.14780 62 2S -0.60201 -0.52238 -1.07972 -0.19887 0.91469 63 2PX -0.03095 -0.02143 -0.05904 -0.01320 0.05555 64 2PY -0.01274 -0.01115 0.00213 -0.01911 0.04295 65 2PZ 0.06570 0.02202 0.00719 0.03463 0.01034 66 3S 1.48172 -0.62160 -1.19921 -0.32995 0.30931 67 3PX -0.79201 0.11266 0.20835 0.06153 0.04784 68 3PY -0.49798 0.00951 -0.08977 0.00470 0.06155 69 3PZ -0.11083 -0.11646 0.03682 -0.16279 -0.39894 70 4XX 0.24685 0.42519 0.82012 0.20388 -0.57967 71 4YY 0.22040 0.38624 0.72654 0.20100 -0.65559 72 4ZZ 0.22037 0.42155 0.84957 0.19982 -0.58657 73 4XY 0.02342 -0.00528 -0.01788 0.02945 -0.03332 74 4XZ -0.04488 0.02779 -0.03271 0.05620 -0.01660 75 4YZ -0.02371 0.00669 0.01137 -0.00578 0.02602 76 6 C 1S -0.02255 0.11874 0.22024 0.06608 0.14780 77 2S 0.60200 -0.52238 -1.07972 -0.19878 -0.91471 78 2PX 0.03095 -0.02143 -0.05904 -0.01319 -0.05555 79 2PY -0.01272 0.01115 -0.00213 0.01910 0.04295 80 2PZ -0.06570 0.02203 0.00719 0.03464 -0.01033 81 3S -1.48173 -0.62159 -1.19921 -0.32993 -0.30934 82 3PX 0.79201 0.11265 0.20835 0.06153 -0.04783 83 3PY -0.49800 -0.00948 0.08977 -0.00467 0.06146 84 3PZ 0.11071 -0.11646 0.03684 -0.16284 0.39893 85 4XX -0.24685 0.42520 0.82011 0.20383 0.57969 86 4YY -0.22039 0.38625 0.72654 0.20094 0.65560 87 4ZZ -0.22038 0.42155 0.84956 0.19977 0.58660 88 4XY 0.02341 0.00527 0.01788 -0.02946 -0.03332 89 4XZ 0.04489 0.02779 -0.03271 0.05619 0.01660 90 4YZ -0.02371 -0.00670 -0.01141 0.00577 0.02603 91 7 H 1S 0.02218 -0.00216 0.02694 -0.03098 -0.06431 92 2S 0.28896 0.04878 -0.09928 0.09857 -0.17116 93 8 H 1S 0.00686 0.10049 0.00506 0.11252 -0.10090 94 2S -0.23856 -0.11124 -0.00582 -0.04595 0.22552 95 9 H 1S -0.00686 0.10049 0.00506 0.11251 0.10091 96 2S 0.23856 -0.11124 -0.00582 -0.04593 -0.22552 97 10 H 1S -0.02218 -0.00216 0.02694 -0.03099 0.06430 98 2S -0.28896 0.04878 -0.09928 0.09856 0.17118 99 11 H 1S -0.16673 -0.02253 -0.04021 -0.00959 0.00331 100 2S 0.01338 0.05541 0.28651 -0.05595 -0.25705 101 12 H 1S 0.01622 -0.02178 -0.04729 -0.00750 -0.10840 102 2S -0.22316 0.11325 0.14387 0.09338 0.09145 103 13 H 1S 0.16673 -0.02253 -0.04021 -0.00959 -0.00331 104 2S -0.01338 0.05541 0.28651 -0.05597 0.25705 105 14 H 1S -0.01622 -0.02178 -0.04729 -0.00751 0.10840 106 2S 0.22316 0.11325 0.14387 0.09339 -0.09144 107 15 C 1S 0.05929 -0.00927 -0.26561 0.12465 -0.05868 108 2S -1.24977 0.25864 1.29723 -0.56469 0.42837 109 2PX -0.11884 0.01245 0.03220 0.00842 -0.04731 110 2PY -0.04354 -0.05275 0.00658 -0.03025 0.01556 111 2PZ 0.03295 0.02189 -0.05704 0.04514 -0.00340 112 3S 4.31432 -0.19595 0.89694 -0.87744 0.32624 113 3PX -1.35061 0.17456 0.20875 0.24789 -0.68850 114 3PY -0.64028 0.12456 -0.11637 -0.07139 0.13348 115 3PZ 1.76232 -0.30527 0.07518 -0.25132 -0.00259 116 4XX 0.65356 -0.12451 -1.02826 0.49755 -0.26335 117 4YY 0.50676 -0.06715 -0.86139 0.42890 -0.26120 118 4ZZ 0.42262 -0.08888 -1.01765 0.44426 -0.25676 119 4XY 0.03742 -0.01073 0.03774 -0.05054 0.06095 120 4XZ -0.07727 0.03156 0.03215 -0.03759 0.01063 121 4YZ -0.02997 -0.00699 0.00605 -0.02737 0.03220 122 16 O 1S 0.39621 -0.00461 -0.05517 -0.18466 0.16244 123 2S 0.71615 -0.16296 -0.07429 -0.25010 0.24484 124 2PX 0.08708 -0.03137 0.03839 -0.04230 0.07088 125 2PY -0.16095 -0.03953 0.01592 0.10127 -0.07879 126 2PZ 0.00461 0.02442 -0.02092 -0.01372 0.00489 127 3S -5.72124 0.35081 0.75132 2.67645 -2.08735 128 3PX -1.25062 0.08121 0.14674 0.22104 -0.29139 129 3PY 0.82585 -0.29783 -0.07832 -0.39413 0.27077 130 3PZ 0.22146 0.06319 -0.04781 0.06264 0.03588 131 4XX 1.01790 0.03653 -0.03512 -0.64861 0.53378 132 4YY 1.25846 0.20016 -0.28677 -0.66953 0.53008 133 4ZZ 1.42763 -0.03606 -0.16545 -0.63378 0.56745 134 4XY 0.17881 0.09767 -0.11145 -0.06003 0.01254 135 4XZ 0.18923 -0.07463 -0.06422 0.07979 0.02342 136 4YZ -0.02452 -0.13493 0.05393 0.03575 0.01499 137 17 C 1S 0.00000 -0.36145 0.16218 0.25189 0.00001 138 2S 0.00001 2.14693 -0.71077 -1.34490 -0.00007 139 2PX 0.00000 -0.11647 0.05186 0.06472 0.00000 140 2PY 0.06499 -0.00001 0.00000 0.00000 0.03516 141 2PZ 0.00001 0.12081 -0.02592 -0.00372 0.00000 142 3S 0.00000 1.26139 -1.21806 -2.30867 -0.00012 143 3PX 0.00000 -0.24018 -0.28324 -0.49464 -0.00003 144 3PY 0.36040 -0.00002 0.00000 -0.00003 0.20685 145 3PZ 0.00004 0.13968 0.02097 0.14455 0.00003 146 4XX 0.00000 -1.41255 0.53674 0.99046 0.00005 147 4YY -0.00003 -1.57824 0.66324 1.11524 0.00005 148 4ZZ 0.00002 -1.43757 0.59686 0.91520 0.00006 149 4XY -0.02763 -0.00001 0.00000 0.00000 -0.00609 150 4XZ 0.00000 0.08788 0.02095 -0.00169 0.00000 151 4YZ 0.12344 -0.00002 0.00001 0.00002 0.05356 152 18 C 1S -0.05929 -0.00927 -0.26561 0.12465 0.05869 153 2S 1.24977 0.25863 1.29723 -0.56465 -0.42842 154 2PX 0.11885 0.01245 0.03220 0.00842 0.04731 155 2PY -0.04353 0.05274 -0.00657 0.03024 0.01557 156 2PZ -0.03296 0.02190 -0.05704 0.04514 0.00341 157 3S -4.31432 -0.19593 0.89694 -0.87740 -0.32633 158 3PX 1.35061 0.17455 0.20875 0.24782 0.68853 159 3PY -0.63988 -0.12449 0.11635 0.07144 0.13348 160 3PZ -1.76247 -0.30529 0.07520 -0.25131 0.00259 161 4XX -0.65356 -0.12451 -1.02826 0.49753 0.26340 162 4YY -0.50674 -0.06715 -0.86139 0.42886 0.26123 163 4ZZ -0.42264 -0.08887 -1.01765 0.44425 0.25682 164 4XY 0.03740 0.01072 -0.03775 0.05054 0.06095 165 4XZ 0.07728 0.03156 0.03214 -0.03757 -0.01062 166 4YZ -0.03000 0.00699 -0.00601 0.02736 0.03220 167 19 H 1S -0.10134 -0.02149 0.11265 -0.03752 0.01631 168 2S 0.35889 -0.13317 -0.24138 0.06179 -0.09465 169 20 H 1S 0.00000 0.15105 0.00109 0.10740 0.00001 170 2S 0.00000 -0.45948 0.26555 0.26174 0.00001 171 21 H 1S 0.00000 0.08881 -0.02002 -0.02759 0.00000 172 2S 0.00000 -0.41993 0.11436 0.21455 0.00001 173 22 H 1S 0.10134 -0.02149 0.11265 -0.03752 -0.01631 174 2S -0.35889 -0.13317 -0.24138 0.06178 0.09466 175 23 O 1S -0.39621 -0.00460 -0.05517 -0.18465 -0.16246 176 2S -0.71616 -0.16296 -0.07429 -0.25007 -0.24487 177 2PX -0.08708 -0.03137 0.03839 -0.04229 -0.07089 178 2PY -0.16095 0.03953 -0.01592 -0.10125 -0.07879 179 2PZ -0.00465 0.02443 -0.02093 -0.01375 -0.00491 180 3S 5.72125 0.35078 0.75132 2.67623 2.08764 181 3PX 1.25062 0.08120 0.14674 0.22101 0.29141 182 3PY 0.82590 0.29781 0.07833 0.39408 0.27082 183 3PZ -0.22128 0.06326 -0.04779 0.06273 -0.03581 184 4XX -1.01791 0.03654 -0.03512 -0.64856 -0.53385 185 4YY -1.25845 0.20012 -0.28675 -0.66946 -0.53015 186 4ZZ -1.42764 -0.03600 -0.16547 -0.63373 -0.56751 187 4XY 0.17885 -0.09765 0.11147 0.06001 0.01255 188 4XZ -0.18919 -0.07465 -0.06419 0.07981 -0.02340 189 4YZ -0.02447 0.13500 -0.05396 -0.03576 0.01499 186 187 188 189 V V V V Eigenvalues -- 4.56475 4.57010 4.72382 4.98117 1 1 C 1S -0.30915 0.05049 0.19028 -0.44509 2 2S 1.55128 -0.13543 -0.55585 0.65448 3 2PX 0.01538 0.00793 -0.04578 -0.05519 4 2PY -0.07495 0.04092 0.11888 -0.23623 5 2PZ 0.00214 -0.03628 -0.07794 -0.03148 6 3S 2.46139 -0.62896 -1.87860 7.18169 7 3PX -0.16112 0.14502 -0.43385 -0.40902 8 3PY 0.20895 -0.44392 -0.87929 2.62703 9 3PZ 0.00728 -0.06629 0.06749 -0.05448 10 4XX -1.22141 0.07775 0.61178 -1.27065 11 4YY -1.15770 0.17156 0.61796 -1.27114 12 4ZZ -1.20538 0.23271 0.64427 -1.31442 13 4XY -0.00543 -0.05386 0.02024 -0.02174 14 4XZ -0.02178 0.07223 -0.09054 -0.02676 15 4YZ 0.02776 0.05599 0.05678 0.03283 16 2 C 1S -0.00126 -0.19725 -0.15026 -0.02130 17 2S -0.09605 0.74614 0.45328 -0.10885 18 2PX -0.00235 0.00010 -0.02109 -0.02233 19 2PY -0.03467 -0.12843 -0.07217 -0.02940 20 2PZ -0.00677 0.09214 0.07789 0.09742 21 3S -0.50416 2.76090 3.05752 -1.96730 22 3PX -0.00114 0.09973 0.03264 -0.10325 23 3PY 0.17971 0.95504 1.09649 -0.02670 24 3PZ 0.08896 -0.93587 -1.16360 1.15390 25 4XX 0.03184 -0.65713 -0.46388 -0.03831 26 4YY 0.01585 -0.84307 -0.61434 -0.05094 27 4ZZ 0.09235 -0.67790 -0.51802 0.03182 28 4XY -0.01785 0.02842 -0.03052 -0.02646 29 4XZ 0.00804 -0.02626 0.05179 0.02565 30 4YZ 0.09838 -0.05017 -0.09253 0.06862 31 3 C 1S -0.00125 0.19726 0.15026 0.02130 32 2S -0.09608 -0.74614 -0.45328 0.10885 33 2PX -0.00235 -0.00010 0.02109 0.02233 34 2PY 0.03467 -0.12841 -0.07215 -0.02937 35 2PZ -0.00677 -0.09217 -0.07791 -0.09743 36 3S -0.50427 -2.76089 -3.05752 1.96730 37 3PX -0.00114 -0.09973 -0.03265 0.10325 38 3PY -0.17969 0.95483 1.09623 -0.02644 39 3PZ 0.08896 0.93609 1.16385 -1.15391 40 4XX 0.03187 0.65714 0.46388 0.03831 41 4YY 0.01592 0.84309 0.61438 0.05091 42 4ZZ 0.09234 0.67788 0.51799 -0.03179 43 4XY 0.01785 0.02841 -0.03051 -0.02645 44 4XZ 0.00804 0.02627 -0.05180 -0.02566 45 4YZ -0.09840 -0.05012 -0.09250 0.06864 46 4 C 1S -0.30916 -0.05048 -0.19028 0.44509 47 2S 1.55128 0.13537 0.55585 -0.65448 48 2PX 0.01538 -0.00793 0.04578 0.05519 49 2PY 0.07495 0.04091 0.11887 -0.23623 50 2PZ 0.00215 0.03629 0.07796 0.03143 51 3S 2.46141 0.62886 1.87860 -7.18169 52 3PX -0.16113 -0.14501 0.43385 0.40901 53 3PY -0.20897 -0.44392 -0.87928 2.62702 54 3PZ 0.00723 0.06619 -0.06769 0.05508 55 4XX -1.22142 -0.07771 -0.61178 1.27065 56 4YY -1.15770 -0.17154 -0.61798 1.27113 57 4ZZ -1.20540 -0.23265 -0.64424 1.31443 58 4XY 0.00543 -0.05384 0.02022 -0.02175 59 4XZ -0.02179 -0.07224 0.09054 0.02675 60 4YZ -0.02775 0.05600 0.05679 0.03282 61 5 C 1S 0.09729 -0.34235 0.06192 -0.08781 62 2S -0.51011 1.43637 -0.21376 0.13806 63 2PX -0.02188 0.08934 0.01081 -0.09823 64 2PY 0.00500 0.05245 0.00522 -0.00784 65 2PZ 0.02359 -0.04688 -0.03358 0.04892 66 3S -0.85413 2.97230 -1.47417 3.21992 67 3PX 0.12927 -0.21378 0.47287 -0.75141 68 3PY -0.06693 -0.52134 0.09842 -0.54718 69 3PZ -0.13449 0.18589 0.17857 0.42280 70 4XX 0.46293 -1.18103 0.19681 -0.28035 71 4YY 0.32181 -1.36364 0.24636 -0.26289 72 4ZZ 0.37784 -1.16417 0.20595 -0.20700 73 4XY -0.06858 0.03882 -0.06248 0.07247 74 4XZ -0.03588 -0.00949 -0.06329 0.02684 75 4YZ 0.04152 -0.02752 0.00066 -0.05902 76 6 C 1S 0.09730 0.34234 -0.06192 0.08781 77 2S -0.51016 -1.43635 0.21376 -0.13806 78 2PX -0.02188 -0.08934 -0.01081 0.09823 79 2PY -0.00501 0.05244 0.00522 -0.00783 80 2PZ 0.02359 0.04689 0.03358 -0.04892 81 3S -0.85425 -2.97226 1.47417 -3.21992 82 3PX 0.12928 0.21377 -0.47287 0.75141 83 3PY 0.06694 -0.52130 0.09846 -0.54709 84 3PZ -0.13448 -0.18600 -0.17855 -0.42292 85 4XX 0.46298 1.18101 -0.19681 0.28035 86 4YY 0.32188 1.36363 -0.24636 0.26291 87 4ZZ 0.37787 1.16414 -0.20595 0.20698 88 4XY 0.06859 0.03882 -0.06249 0.07247 89 4XZ -0.03587 0.00950 0.06328 -0.02682 90 4YZ -0.04153 -0.02746 0.00065 -0.05901 91 7 H 1S 0.02044 -0.04896 -0.08204 0.04305 92 2S -0.31192 -0.07508 -0.07726 0.17871 93 8 H 1S 0.06412 0.09820 0.07963 0.00838 94 2S 0.05375 0.16763 0.26812 -0.16976 95 9 H 1S 0.06411 -0.09821 -0.07963 -0.00838 96 2S 0.05374 -0.16764 -0.26812 0.16976 97 10 H 1S 0.02044 0.04896 0.08204 -0.04305 98 2S -0.31192 0.07509 0.07726 -0.17871 99 11 H 1S 0.00052 -0.01689 0.07844 -0.12750 100 2S 0.06934 -0.28322 0.24858 -0.05425 101 12 H 1S -0.00738 0.02686 -0.02259 0.10668 102 2S 0.16147 0.32905 0.06006 0.14457 103 13 H 1S 0.00052 0.01689 -0.07844 0.12750 104 2S 0.06935 0.28321 -0.24858 0.05425 105 14 H 1S -0.00738 -0.02686 0.02259 -0.10668 106 2S 0.16145 -0.32906 -0.06006 -0.14457 107 15 C 1S 0.18973 0.04812 -0.34441 -0.23981 108 2S -0.84671 -0.19619 1.07291 0.30331 109 2PX -0.01208 0.00837 -0.05961 0.03169 110 2PY -0.02258 -0.00342 0.02397 -0.01708 111 2PZ 0.07603 -0.04105 -0.12835 -0.02501 112 3S -1.48781 -0.70179 3.82254 6.39321 113 3PX -0.05885 -0.48654 -0.41498 0.27007 114 3PY -0.04701 0.15283 -0.86130 -1.06420 115 3PZ -0.36281 0.42554 0.83464 1.70699 116 4XX 0.78719 0.15760 -1.14739 -0.63060 117 4YY 0.60917 0.19783 -1.22473 -0.71058 118 4ZZ 0.74346 0.17747 -1.10874 -0.67030 119 4XY 0.04526 0.03230 0.03983 -0.05456 120 4XZ 0.05406 0.01219 0.04677 -0.07828 121 4YZ 0.03705 -0.00021 -0.02254 -0.08585 122 16 O 1S -0.02714 0.00754 0.11827 0.08628 123 2S -0.02650 0.03811 0.22530 0.24233 124 2PX -0.01951 0.00200 0.06034 0.01643 125 2PY 0.02145 0.01329 -0.05365 -0.02637 126 2PZ 0.01615 -0.01325 -0.00689 0.00634 127 3S 0.46009 -0.26832 -2.09742 -1.98124 128 3PX 0.06011 -0.11482 -0.32516 -0.57496 129 3PY -0.03785 -0.02983 0.26797 0.27080 130 3PZ -0.04313 0.04194 -0.03537 0.00233 131 4XX -0.16495 -0.01185 0.45594 0.24015 132 4YY -0.05139 0.02608 0.38796 0.26478 133 4ZZ -0.11560 0.03460 0.39037 0.29093 134 4XY 0.02623 0.00816 -0.05002 0.01783 135 4XZ 0.03426 -0.00312 -0.08779 -0.02024 136 4YZ -0.02552 -0.01399 0.03552 0.03601 137 17 C 1S -0.00793 0.00000 0.00000 0.00000 138 2S -0.19345 0.00001 0.00000 0.00000 139 2PX -0.03026 0.00000 0.00000 0.00000 140 2PY 0.00000 -0.02767 0.04651 0.06361 141 2PZ -0.00656 0.00000 0.00001 0.00001 142 3S 0.20761 0.00000 0.00000 0.00000 143 3PX 0.27291 0.00000 0.00000 0.00000 144 3PY -0.00001 -0.01849 0.22239 0.01635 145 3PZ 0.06552 0.00000 0.00002 0.00000 146 4XX 0.07005 0.00000 0.00000 0.00000 147 4YY 0.02499 0.00000 -0.00001 -0.00001 148 4ZZ 0.00860 0.00000 0.00000 0.00001 149 4XY 0.00000 -0.01004 0.01067 0.00710 150 4XZ -0.03487 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00240 0.02603 0.03157 152 18 C 1S 0.18973 -0.04813 0.34441 0.23981 153 2S -0.84670 0.19623 -1.07291 -0.30331 154 2PX -0.01208 -0.00837 0.05961 -0.03169 155 2PY 0.02256 -0.00343 0.02394 -0.01709 156 2PZ 0.07604 0.04104 0.12835 0.02501 157 3S -1.48779 0.70185 -3.82254 -6.39321 158 3PX -0.05883 0.48654 0.41498 -0.27007 159 3PY 0.04710 0.15292 -0.86111 -1.06382 160 3PZ -0.36282 -0.42549 -0.83483 -1.70723 161 4XX 0.78718 -0.15763 1.14739 0.63060 162 4YY 0.60917 -0.19786 1.22474 0.71061 163 4ZZ 0.74344 -0.17750 1.10873 0.67027 164 4XY -0.04527 0.03230 0.03984 -0.05458 165 4XZ 0.05405 -0.01219 -0.04676 0.07827 166 4YZ -0.03709 -0.00021 -0.02251 -0.08583 167 19 H 1S -0.04860 0.08004 0.01874 -0.09566 168 2S 0.12420 0.24784 -0.10757 0.03352 169 20 H 1S -0.03519 0.00000 0.00000 0.00000 170 2S -0.06788 0.00000 0.00000 0.00000 171 21 H 1S 0.01017 0.00000 0.00000 0.00000 172 2S 0.10659 0.00000 0.00000 0.00000 173 22 H 1S -0.04861 -0.08004 -0.01874 0.09566 174 2S 0.12419 -0.24784 0.10757 -0.03352 175 23 O 1S -0.02714 -0.00754 -0.11827 -0.08628 176 2S -0.02650 -0.03811 -0.22530 -0.24233 177 2PX -0.01951 -0.00200 -0.06034 -0.01643 178 2PY -0.02145 0.01329 -0.05366 -0.02637 179 2PZ 0.01614 0.01325 0.00687 -0.00635 180 3S 0.46010 0.26829 2.09742 1.98124 181 3PX 0.06011 0.11481 0.32516 0.57496 182 3PY 0.03786 -0.02983 0.26796 0.27080 183 3PZ -0.04312 -0.04195 0.03543 -0.00227 184 4XX -0.16495 0.01186 -0.45594 -0.24015 185 4YY -0.05140 -0.02607 -0.38797 -0.26480 186 4ZZ -0.11559 -0.03460 -0.39035 -0.29092 187 4XY -0.02624 0.00816 -0.05004 0.01783 188 4XZ 0.03425 0.00312 0.08778 0.02024 189 4YZ 0.02554 -0.01399 0.03553 0.03602 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05297 2 2S -0.05118 0.30955 3 2PX 0.00238 0.00076 0.38625 4 2PY 0.00475 -0.00177 -0.00001 0.41093 5 2PZ 0.00030 -0.00056 0.00078 0.00040 0.38916 6 3S -0.21887 0.29790 -0.05696 0.00546 -0.00350 7 3PX -0.00066 0.00659 0.16301 -0.00385 0.00234 8 3PY -0.01886 0.00322 -0.02454 0.16093 0.00190 9 3PZ 0.00487 -0.00839 0.01704 0.00080 0.16833 10 4XX -0.01365 -0.00740 0.00171 0.00844 -0.01130 11 4YY -0.01744 0.00096 0.00022 -0.02305 0.00107 12 4ZZ -0.01388 -0.00649 -0.00154 0.01059 0.01052 13 4XY 0.00005 0.00024 0.01046 -0.00093 0.00017 14 4XZ -0.00004 0.00002 -0.01228 0.00012 -0.00316 15 4YZ 0.00007 -0.00029 -0.00017 0.00148 0.01233 16 2 C 1S 0.01229 -0.02036 0.00415 -0.02830 -0.06378 17 2S -0.02407 0.03891 -0.01097 0.05615 0.13463 18 2PX -0.00378 0.00987 0.05069 0.00802 0.02180 19 2PY 0.02724 -0.05964 0.01066 -0.05418 -0.13967 20 2PZ 0.05738 -0.11572 0.02133 -0.11412 -0.25796 21 3S 0.01870 0.00331 0.00874 0.08894 0.09975 22 3PX -0.00074 0.00413 0.01045 0.00432 0.00439 23 3PY 0.00696 -0.01141 0.01081 0.00252 -0.08255 24 3PZ -0.00128 -0.02310 -0.00262 -0.04013 -0.08396 25 4XX 0.00131 -0.00272 0.00157 -0.00211 -0.00499 26 4YY 0.00115 -0.00282 0.00005 -0.01111 -0.00411 27 4ZZ -0.00453 0.00878 -0.00158 0.00902 0.00143 28 4XY 0.00035 -0.00061 -0.00480 0.00008 -0.00098 29 4XZ 0.00042 -0.00098 -0.00985 -0.00098 -0.00112 30 4YZ -0.00436 0.00804 -0.00103 -0.00344 0.01047 31 3 C 1S -0.00335 0.00821 -0.00071 0.01189 0.01099 32 2S 0.00731 -0.01878 0.00265 -0.02706 -0.03237 33 2PX 0.00058 -0.00116 -0.03771 -0.00132 -0.00225 34 2PY -0.01074 0.03094 -0.00340 0.03501 0.03582 35 2PZ -0.00479 0.01415 -0.00282 0.00691 0.01999 36 3S -0.00468 -0.01664 -0.01563 -0.08365 0.00757 37 3PX 0.00000 -0.00113 -0.03620 -0.00156 0.00104 38 3PY -0.00303 0.01537 0.00173 0.04550 -0.00930 39 3PZ 0.00516 0.00491 0.00507 0.00342 -0.01937 40 4XX -0.00011 0.00022 0.00016 -0.00009 -0.00078 41 4YY -0.00071 0.00137 -0.00019 0.00298 0.00315 42 4ZZ -0.00013 0.00003 -0.00039 0.00028 0.00087 43 4XY 0.00012 -0.00036 -0.00209 -0.00039 -0.00088 44 4XZ 0.00000 0.00016 0.00025 0.00004 -0.00015 45 4YZ -0.00189 0.00402 -0.00088 0.00573 0.01074 46 4 C 1S -0.00523 0.00619 0.00094 0.00897 0.00104 47 2S 0.00619 -0.02383 -0.00470 -0.02923 0.00147 48 2PX 0.00094 -0.00470 -0.04535 -0.00147 0.00297 49 2PY -0.00897 0.02923 0.00147 0.02700 0.00131 50 2PZ 0.00103 0.00147 0.00297 -0.00130 -0.05069 51 3S 0.02966 -0.01989 0.01084 -0.01590 -0.02501 52 3PX -0.00006 -0.00223 -0.03744 0.00197 -0.00318 53 3PY -0.01124 0.00176 -0.00914 -0.02136 0.02096 54 3PZ 0.00209 -0.00235 0.00759 -0.00664 -0.02646 55 4XX -0.00030 -0.00066 0.00058 -0.00165 0.00160 56 4YY -0.00116 0.00100 -0.00011 0.00186 0.00013 57 4ZZ -0.00040 -0.00056 -0.00052 -0.00159 -0.00100 58 4XY 0.00007 0.00001 0.00155 0.00003 0.00008 59 4XZ -0.00005 0.00015 -0.00088 0.00006 0.00014 60 4YZ -0.00022 0.00030 -0.00006 0.00012 0.00225 61 5 C 1S -0.00208 0.00510 0.00380 0.00993 -0.00364 62 2S 0.00475 -0.00992 -0.01258 -0.01840 0.00986 63 2PX -0.00401 0.01731 0.01257 0.00998 -0.01239 64 2PY -0.00800 0.02441 0.03269 0.03556 -0.01393 65 2PZ 0.00169 -0.00839 -0.00627 -0.00430 0.00485 66 3S -0.00137 -0.02016 -0.00387 -0.08173 0.02189 67 3PX -0.00048 0.01138 0.00992 0.00977 -0.01516 68 3PY -0.00412 0.01726 0.03073 0.04888 -0.00991 69 3PZ 0.00033 -0.00500 -0.00705 -0.00333 -0.00246 70 4XX 0.00000 -0.00050 -0.00030 -0.00043 0.00099 71 4YY -0.00051 0.00068 0.00142 0.00138 -0.00081 72 4ZZ -0.00021 0.00070 -0.00012 0.00031 -0.00067 73 4XY -0.00116 0.00262 0.00676 0.00364 -0.00357 74 4XZ -0.00028 0.00101 0.00111 0.00075 -0.00025 75 4YZ 0.00062 -0.00138 -0.00333 -0.00199 0.00195 76 6 C 1S 0.00983 -0.01677 -0.05116 -0.02175 0.02634 77 2S -0.01889 0.02710 0.09973 0.03999 -0.05439 78 2PX 0.05075 -0.10779 -0.22418 -0.08681 0.11782 79 2PY 0.01727 -0.03804 -0.09293 -0.02437 0.04761 80 2PZ -0.02572 0.05399 0.12020 0.04527 -0.05372 81 3S 0.01880 -0.00032 0.14166 0.07643 -0.05985 82 3PX 0.00580 -0.02974 -0.12688 -0.04044 0.05703 83 3PY 0.00392 -0.00635 -0.04895 0.00465 0.02535 84 3PZ -0.00209 0.01231 0.06712 0.01873 -0.02019 85 4XX -0.00361 0.00668 -0.00116 0.00566 -0.00858 86 4YY 0.00090 -0.00250 -0.00352 -0.00942 0.00180 87 4ZZ 0.00054 -0.00161 -0.00111 0.00046 0.00937 88 4XY -0.00311 0.00578 0.00649 -0.00443 -0.00418 89 4XZ 0.00335 -0.00682 -0.00818 -0.00376 -0.00307 90 4YZ 0.00156 -0.00283 -0.00430 0.00246 0.00068 91 7 H 1S -0.05610 0.10573 -0.00381 -0.27019 0.00793 92 2S -0.01339 0.02466 -0.00305 -0.23867 0.01234 93 8 H 1S 0.01137 -0.02453 0.00241 -0.00038 -0.05276 94 2S 0.01490 -0.02506 0.00707 0.00445 -0.09692 95 9 H 1S -0.00729 0.01717 -0.00255 0.01849 0.03755 96 2S -0.01089 0.02137 -0.00651 0.03311 0.07438 97 10 H 1S -0.00268 0.00904 0.00036 0.00793 -0.00112 98 2S -0.00344 0.01539 0.00442 0.02232 -0.00649 99 11 H 1S -0.00231 0.00988 0.01297 0.00803 -0.01077 100 2S -0.00336 0.01151 0.01381 0.01768 -0.02343 101 12 H 1S 0.00744 -0.02038 -0.03405 0.00018 -0.00134 102 2S 0.00946 -0.02187 -0.06976 0.00051 -0.00932 103 13 H 1S 0.00735 -0.01926 -0.01975 -0.00083 0.02936 104 2S 0.01074 -0.02313 -0.03344 -0.00315 0.06889 105 14 H 1S -0.00283 0.01032 0.01719 0.00854 -0.00581 106 2S -0.00450 0.01231 0.02112 0.01771 -0.00481 107 15 C 1S -0.00250 0.00622 -0.00612 0.01006 -0.00477 108 2S 0.00628 -0.01170 0.01984 -0.02015 0.01593 109 2PX 0.00187 -0.00964 0.00129 -0.00681 0.00901 110 2PY -0.01030 0.02768 -0.03220 0.03819 -0.02182 111 2PZ 0.00355 -0.00990 0.01439 -0.00654 0.01083 112 3S -0.00174 -0.02672 0.00698 -0.07811 0.01065 113 3PX -0.00055 -0.00417 -0.00647 -0.00447 0.01639 114 3PY -0.00496 0.01896 -0.01885 0.04585 -0.01154 115 3PZ -0.00095 -0.00724 -0.00463 -0.00154 -0.00861 116 4XX -0.00035 0.00000 -0.00131 0.00027 0.00019 117 4YY -0.00040 0.00047 -0.00088 0.00094 -0.00086 118 4ZZ -0.00010 0.00047 0.00064 0.00004 -0.00044 119 4XY 0.00084 -0.00169 0.00454 -0.00347 0.00377 120 4XZ 0.00021 -0.00101 0.00080 -0.00078 0.00062 121 4YZ 0.00104 -0.00194 0.00509 -0.00279 0.00362 122 16 O 1S -0.00016 -0.00071 0.00098 -0.00072 -0.00069 123 2S -0.00049 0.00228 -0.00687 0.00349 -0.00194 124 2PX -0.00165 0.00971 -0.01378 0.00914 -0.00701 125 2PY 0.00136 -0.00487 0.00630 -0.00940 0.00642 126 2PZ 0.00266 -0.00142 0.00298 -0.00716 0.00666 127 3S 0.00402 -0.00189 0.00510 0.00181 0.01903 128 3PX -0.00110 0.00853 -0.01015 0.00905 -0.00174 129 3PY 0.00046 -0.00378 0.00140 -0.00973 0.00321 130 3PZ 0.00198 0.00010 0.00239 -0.00600 0.00467 131 4XX 0.00011 0.00000 -0.00017 0.00052 -0.00019 132 4YY -0.00027 0.00031 -0.00129 0.00041 -0.00125 133 4ZZ -0.00046 0.00049 -0.00228 0.00096 -0.00163 134 4XY -0.00033 0.00035 -0.00093 0.00085 -0.00068 135 4XZ 0.00009 -0.00016 0.00047 -0.00032 0.00039 136 4YZ 0.00007 -0.00037 0.00079 -0.00052 0.00038 137 17 C 1S 0.00086 -0.00202 0.00411 -0.00060 0.00266 138 2S -0.00191 0.00647 -0.01134 0.00287 -0.00662 139 2PX -0.00265 0.00743 -0.01068 0.00201 -0.00826 140 2PY 0.00103 -0.00388 0.01143 0.00476 0.00143 141 2PZ 0.00193 -0.00556 0.01079 -0.00265 0.00410 142 3S -0.00422 0.00732 -0.02372 0.00625 -0.00803 143 3PX -0.00083 0.00055 0.00008 0.00012 -0.00359 144 3PY -0.00030 0.00081 0.00835 0.00056 -0.00189 145 3PZ 0.00340 -0.00686 0.01659 -0.00450 0.00852 146 4XX 0.00085 -0.00122 0.00300 -0.00059 0.00151 147 4YY 0.00028 -0.00034 -0.00005 -0.00025 0.00054 148 4ZZ -0.00083 0.00117 -0.00252 0.00088 -0.00122 149 4XY -0.00055 0.00094 -0.00273 0.00085 -0.00087 150 4XZ 0.00013 -0.00019 -0.00005 0.00032 0.00040 151 4YZ -0.00077 0.00136 -0.00282 0.00041 -0.00145 152 18 C 1S 0.01034 -0.02019 0.05102 -0.02225 0.03378 153 2S -0.02091 0.03153 -0.10881 0.04323 -0.07554 154 2PX -0.04312 0.08556 -0.16266 0.08520 -0.13857 155 2PY 0.02029 -0.04301 0.09859 -0.02740 0.06574 156 2PZ -0.03937 0.07799 -0.15877 0.06286 -0.10310 157 3S 0.01726 0.01479 -0.09957 0.06824 -0.05986 158 3PX 0.00098 0.00951 -0.04122 0.03503 -0.06691 159 3PY 0.00529 -0.00736 0.04558 0.00667 0.03586 160 3PZ -0.00304 0.02310 -0.05848 0.02436 -0.02836 161 4XX -0.00311 0.00578 0.00543 0.00456 -0.00856 162 4YY 0.00109 -0.00316 0.00365 -0.01024 0.00272 163 4ZZ 0.00005 -0.00070 -0.00088 0.00132 0.01048 164 4XY 0.00292 -0.00531 0.00550 0.00446 0.00517 165 4XZ -0.00504 0.00918 -0.01096 0.00563 -0.00310 166 4YZ 0.00195 -0.00344 0.00371 0.00386 0.00154 167 19 H 1S -0.00363 0.01061 -0.01619 0.00948 -0.01529 168 2S -0.00518 0.01287 -0.02587 0.02039 -0.03079 169 20 H 1S -0.00254 0.00342 -0.00692 0.00233 -0.00548 170 2S -0.00545 0.00713 -0.01370 0.00492 -0.01259 171 21 H 1S 0.00303 -0.00476 0.01069 -0.00195 0.00571 172 2S 0.00611 -0.01070 0.02739 -0.00593 0.01109 173 22 H 1S 0.01149 -0.02385 0.02467 -0.00272 0.03760 174 2S 0.01621 -0.02898 0.05030 -0.00353 0.08201 175 23 O 1S -0.00205 0.00602 -0.01202 -0.00124 0.00029 176 2S 0.00420 -0.01145 0.02594 0.00301 0.00135 177 2PX 0.01804 -0.03192 0.07269 -0.01158 0.02059 178 2PY -0.00523 0.01366 -0.01465 -0.00470 -0.01142 179 2PZ 0.01900 -0.02583 0.05309 -0.02005 0.02746 180 3S 0.00708 -0.02334 0.06710 0.00721 -0.01491 181 3PX 0.01311 -0.02570 0.06123 -0.00700 0.01023 182 3PY -0.00434 0.01001 -0.00949 -0.00341 -0.01401 183 3PZ 0.01698 -0.02529 0.05091 -0.02167 0.03114 184 4XX -0.00084 0.00124 -0.00594 0.00156 -0.00204 185 4YY -0.00072 0.00153 -0.00080 -0.00137 0.00008 186 4ZZ 0.00016 0.00001 0.00103 -0.00039 0.00313 187 4XY 0.00075 -0.00170 0.00393 -0.00080 0.00118 188 4XZ -0.00013 0.00075 -0.00173 0.00026 -0.00051 189 4YZ 0.00045 -0.00054 0.00091 0.00039 -0.00002 6 7 8 9 10 6 3S 0.38163 7 3PX -0.02090 0.07566 8 3PY 0.04078 -0.01388 0.08385 9 3PZ -0.02361 0.00693 -0.00413 0.08323 10 4XX -0.00773 0.00058 0.00235 -0.00394 0.00139 11 4YY 0.00363 0.00034 -0.00801 0.00032 -0.00064 12 4ZZ -0.00659 -0.00080 0.00342 0.00408 0.00000 13 4XY -0.00135 0.00371 -0.00126 0.00039 -0.00001 14 4XZ 0.00105 -0.00456 0.00029 -0.00182 0.00003 15 4YZ -0.00032 0.00009 0.00067 0.00427 -0.00031 16 2 C 1S -0.00868 0.00087 -0.01255 -0.01475 0.00259 17 2S 0.02427 -0.00265 0.02657 0.03743 -0.00590 18 2PX -0.00421 0.02265 -0.00596 0.00830 -0.00235 19 2PY -0.04291 0.00575 -0.01442 -0.07191 0.00249 20 2PZ -0.13380 0.00615 -0.05290 -0.10687 0.00808 21 3S -0.04647 0.00545 0.01531 0.02864 -0.00216 22 3PX 0.00150 0.00629 -0.00219 -0.00124 -0.00155 23 3PY -0.00990 0.00500 -0.00257 -0.03676 0.00284 24 3PZ -0.01125 -0.00245 -0.00837 -0.03588 0.00205 25 4XX -0.00202 0.00059 -0.00106 -0.00105 0.00032 26 4YY -0.00213 0.00013 -0.00403 -0.00219 -0.00016 27 4ZZ 0.00877 -0.00058 0.00360 0.00066 0.00000 28 4XY -0.00024 -0.00230 0.00008 -0.00075 -0.00005 29 4XZ 0.00029 -0.00404 0.00012 -0.00079 0.00002 30 4YZ 0.00975 -0.00019 -0.00113 0.00523 -0.00049 31 3 C 1S 0.00712 -0.00114 0.00464 0.00858 0.00025 32 2S -0.01490 0.00124 -0.01049 -0.01978 -0.00036 33 2PX -0.00085 -0.02063 -0.00228 -0.00589 -0.00191 34 2PY 0.03004 -0.00424 0.00241 0.03801 0.00170 35 2PZ 0.03445 -0.00109 0.00093 0.02769 0.00049 36 3S -0.00388 -0.00674 -0.03037 -0.00114 -0.00166 37 3PX -0.00049 -0.01733 -0.00165 -0.00319 -0.00139 38 3PY 0.01127 -0.00009 0.00935 0.00211 0.00197 39 3PZ 0.00999 0.00272 0.00173 -0.00236 0.00018 40 4XX 0.00004 -0.00001 -0.00011 -0.00004 0.00009 41 4YY 0.00083 -0.00009 0.00075 0.00083 -0.00010 42 4ZZ 0.00077 -0.00014 0.00069 0.00121 0.00005 43 4XY 0.00035 -0.00104 0.00035 -0.00036 0.00010 44 4XZ -0.00039 0.00080 -0.00026 -0.00024 -0.00002 45 4YZ 0.00614 -0.00024 0.00302 0.00537 -0.00027 46 4 C 1S 0.02966 -0.00006 0.01124 0.00209 -0.00030 47 2S -0.01989 -0.00223 -0.00176 -0.00235 -0.00066 48 2PX 0.01084 -0.03744 0.00914 0.00759 0.00058 49 2PY 0.01591 -0.00197 -0.02135 0.00664 0.00165 50 2PZ -0.02501 -0.00318 -0.02096 -0.02646 0.00160 51 3S -0.01427 0.00724 0.01069 -0.02036 -0.00109 52 3PX 0.00724 -0.02424 0.00699 0.00002 0.00057 53 3PY -0.01069 -0.00699 -0.02588 0.01432 0.00059 54 3PZ -0.02037 0.00002 -0.01433 -0.00844 0.00039 55 4XX -0.00109 0.00057 -0.00059 0.00039 0.00002 56 4YY 0.00023 -0.00028 -0.00030 0.00044 -0.00003 57 4ZZ -0.00088 -0.00027 -0.00126 -0.00033 0.00010 58 4XY -0.00064 0.00180 0.00009 0.00008 0.00000 59 4XZ 0.00030 -0.00028 -0.00011 -0.00056 -0.00011 60 4YZ 0.00117 -0.00001 0.00061 0.00222 -0.00008 61 5 C 1S 0.00215 0.00361 0.00467 -0.00247 0.00031 62 2S -0.00462 -0.00893 -0.00866 0.00545 -0.00088 63 2PX -0.00698 0.01631 -0.02352 -0.02002 0.00064 64 2PY 0.01415 0.03079 0.00995 -0.01501 0.00265 65 2PZ 0.00279 -0.01835 0.01285 -0.00662 -0.00052 66 3S -0.01653 -0.00422 -0.03344 0.01539 -0.00192 67 3PX 0.00021 0.01006 -0.00717 -0.01573 0.00007 68 3PY 0.00898 0.01985 0.01570 -0.00621 0.00218 69 3PZ -0.00040 -0.01094 0.00329 -0.00545 0.00002 70 4XX 0.00008 0.00018 0.00083 -0.00019 -0.00006 71 4YY 0.00034 -0.00039 0.00028 0.00037 0.00017 72 4ZZ -0.00062 0.00095 -0.00111 -0.00051 0.00006 73 4XY 0.00125 0.00316 0.00051 -0.00197 -0.00003 74 4XZ 0.00048 0.00087 -0.00059 -0.00053 0.00002 75 4YZ -0.00116 -0.00225 -0.00057 0.00039 -0.00025 76 6 C 1S 0.00254 -0.00970 -0.00807 0.00340 -0.00407 77 2S 0.00629 0.02583 0.01510 -0.01170 0.00714 78 2PX -0.08028 -0.09267 -0.01687 0.04713 0.00256 79 2PY -0.01326 -0.05045 -0.00818 0.02461 -0.00585 80 2PZ 0.04845 0.05953 0.01548 -0.01291 0.00763 81 3S -0.04647 0.03874 0.01497 -0.00445 0.00902 82 3PX -0.00219 -0.05109 -0.00081 0.01895 0.00045 83 3PY 0.00488 -0.02509 -0.00001 0.01150 -0.00302 84 3PZ -0.00332 0.03221 -0.00006 -0.00160 0.00389 85 4XX 0.00695 0.00023 0.00249 -0.00376 0.00051 86 4YY -0.00152 -0.00154 -0.00371 0.00079 -0.00040 87 4ZZ -0.00286 -0.00050 -0.00014 0.00356 -0.00028 88 4XY 0.00422 0.00316 -0.00310 -0.00230 -0.00032 89 4XZ -0.00571 -0.00348 -0.00074 -0.00119 0.00047 90 4YZ -0.00218 -0.00266 0.00150 -0.00042 -0.00015 91 7 H 1S 0.10675 0.00279 -0.10034 0.00005 -0.00876 92 2S 0.03118 -0.00027 -0.08286 0.00575 -0.00718 93 8 H 1S -0.04594 -0.00038 -0.00462 -0.02596 0.00200 94 2S -0.04296 0.00163 -0.00435 -0.04190 0.00392 95 9 H 1S 0.03201 -0.00138 0.00565 0.03140 -0.00001 96 2S 0.03730 -0.00280 0.01545 0.04551 -0.00094 97 10 H 1S 0.00200 -0.00186 -0.01244 0.00269 0.00041 98 2S 0.01366 0.00049 -0.00314 0.00151 -0.00005 99 11 H 1S 0.00016 0.01801 -0.00885 -0.00145 0.00123 100 2S -0.00033 0.01657 -0.00549 -0.00854 0.00209 101 12 H 1S -0.01805 -0.01388 0.00932 0.00459 0.00817 102 2S -0.00923 -0.02561 0.01128 -0.00259 0.00582 103 13 H 1S -0.02989 -0.01756 0.00079 0.00920 -0.00127 104 2S -0.03484 -0.01870 -0.00308 0.02392 -0.00358 105 14 H 1S 0.00051 0.01077 -0.00696 -0.01444 0.00005 106 2S 0.00478 0.01281 -0.00007 -0.01264 -0.00027 107 15 C 1S 0.00383 -0.00357 0.00294 -0.00441 0.00034 108 2S -0.01436 0.01256 -0.00889 0.01076 -0.00111 109 2PX 0.00660 0.00843 0.01296 0.00840 -0.00184 110 2PY 0.04191 -0.02394 0.00742 -0.03643 0.00230 111 2PZ -0.02426 0.02972 0.00984 0.00369 -0.00139 112 3S -0.02303 -0.00094 -0.02350 0.01098 -0.00178 113 3PX -0.00145 -0.00186 0.00104 0.01187 -0.00108 114 3PY 0.02437 -0.00760 0.01133 -0.01694 0.00152 115 3PZ -0.01659 0.00756 0.00102 -0.00451 0.00056 116 4XX 0.00089 -0.00084 0.00172 -0.00109 -0.00006 117 4YY -0.00042 0.00060 -0.00009 0.00108 0.00008 118 4ZZ -0.00028 -0.00089 -0.00157 -0.00061 0.00011 119 4XY -0.00157 0.00213 -0.00172 0.00150 -0.00003 120 4XZ 0.00102 0.00085 0.00160 0.00001 -0.00011 121 4YZ -0.00442 0.00298 -0.00184 0.00210 -0.00022 122 16 O 1S 0.00838 -0.00072 0.00181 -0.00194 0.00031 123 2S -0.01741 -0.00072 -0.00305 0.00090 -0.00062 124 2PX -0.00723 -0.00589 -0.01267 -0.00962 0.00122 125 2PY -0.00235 0.01384 -0.00674 0.01491 -0.00021 126 2PZ -0.02074 0.00117 -0.02091 0.01741 -0.00016 127 3S -0.03298 0.00455 -0.00422 0.02241 -0.00195 128 3PX 0.00281 -0.00532 -0.00566 -0.00420 0.00057 129 3PY 0.00105 0.00900 -0.00498 0.00873 -0.00024 130 3PZ -0.01593 -0.00058 -0.01749 0.01257 -0.00006 131 4XX -0.00141 0.00011 -0.00047 -0.00011 0.00010 132 4YY 0.00069 -0.00087 0.00017 -0.00178 0.00004 133 4ZZ 0.00256 -0.00144 0.00110 -0.00124 0.00007 134 4XY 0.00099 -0.00056 0.00063 -0.00033 0.00002 135 4XZ -0.00072 0.00063 -0.00032 0.00036 -0.00003 136 4YZ 0.00053 0.00035 0.00045 -0.00009 -0.00002 137 17 C 1S -0.00328 0.00051 0.00090 0.00243 0.00008 138 2S 0.00332 -0.00123 -0.00509 -0.00880 -0.00012 139 2PX 0.01738 -0.00004 -0.00206 -0.01846 -0.00121 140 2PY 0.00732 -0.00218 0.01521 0.00280 0.00118 141 2PZ 0.00776 0.00723 0.01423 0.00342 -0.00006 142 3S 0.00846 -0.00673 -0.00216 -0.01096 -0.00046 143 3PX -0.00273 0.00091 -0.00492 -0.00543 -0.00012 144 3PY 0.01511 0.00321 0.00529 -0.00224 0.00068 145 3PZ -0.02199 0.00779 -0.00590 0.00923 0.00039 146 4XX -0.00742 0.00169 -0.00342 0.00198 0.00047 147 4YY -0.00288 -0.00088 -0.00091 0.00166 -0.00026 148 4ZZ 0.01019 -0.00060 0.00476 -0.00308 -0.00016 149 4XY 0.00404 -0.00186 0.00231 -0.00085 -0.00018 150 4XZ -0.00240 -0.00038 -0.00029 0.00145 0.00002 151 4YZ 0.00705 -0.00079 0.00137 -0.00192 -0.00016 152 18 C 1S 0.00722 0.00517 -0.00227 0.00957 -0.00282 153 2S 0.00649 -0.02652 0.01025 -0.02422 0.00505 154 2PX 0.09031 -0.07398 0.04095 -0.06000 -0.00149 155 2PY -0.03957 0.04872 -0.00596 0.05113 -0.00409 156 2PZ 0.12329 -0.06911 0.04311 -0.05106 0.00592 157 3S -0.02614 -0.01525 0.00654 -0.01313 0.00521 158 3PX -0.01979 -0.01765 0.00155 -0.02179 0.00184 159 3PY -0.01062 0.02523 -0.00193 0.02447 -0.00153 160 3PZ 0.02769 -0.02296 0.01055 -0.01297 0.00250 161 4XX 0.01378 0.00201 0.00434 -0.00613 0.00042 162 4YY -0.00342 0.00114 -0.00336 0.00244 -0.00047 163 4ZZ -0.00772 -0.00040 -0.00260 0.00518 -0.00023 164 4XY -0.00463 0.00167 0.00309 0.00317 0.00021 165 4XZ 0.01623 -0.00480 0.00566 -0.00286 -0.00046 166 4YZ -0.00438 0.00279 0.00128 0.00031 -0.00006 167 19 H 1S 0.02058 -0.02136 -0.00660 -0.01121 0.00149 168 2S 0.01645 -0.02337 -0.00465 -0.01834 0.00267 169 20 H 1S 0.03485 0.00089 0.01877 -0.01100 -0.00060 170 2S 0.06597 -0.00319 0.03389 -0.01844 -0.00105 171 21 H 1S -0.03103 0.00356 -0.01264 0.01209 0.00164 172 2S -0.05419 0.00979 -0.02187 0.01956 0.00231 173 22 H 1S -0.07634 0.01858 -0.02208 0.02020 -0.00088 174 2S -0.08584 0.02561 -0.02467 0.03975 -0.00201 175 23 O 1S -0.00378 0.00261 -0.00936 -0.00346 -0.00109 176 2S 0.01227 -0.00377 0.02024 0.00587 0.00239 177 2PX -0.12314 0.04175 -0.04589 0.02453 0.01078 178 2PY 0.03913 0.02341 -0.02375 -0.03383 0.00115 179 2PZ -0.22630 0.01813 -0.09214 0.05854 0.00248 180 3S -0.00180 0.00133 0.02771 0.01015 0.00206 181 3PX -0.09798 0.03138 -0.03607 0.01688 0.00659 182 3PY 0.02839 0.01518 -0.01491 -0.02535 0.00123 183 3PZ -0.16972 0.01863 -0.06858 0.04800 0.00209 184 4XX -0.00132 -0.00214 -0.00021 -0.00035 0.00043 185 4YY 0.00402 0.00150 -0.00145 -0.00219 -0.00009 186 4ZZ -0.00054 0.00063 -0.00008 0.00110 -0.00023 187 4XY -0.00490 0.00293 -0.00213 0.00114 0.00041 188 4XZ -0.00134 -0.00097 -0.00097 0.00021 0.00004 189 4YZ -0.00755 0.00025 -0.00289 0.00134 0.00015 11 12 13 14 15 11 4YY 0.00185 12 4ZZ -0.00073 0.00140 13 4XY 0.00006 -0.00004 0.00063 14 4XZ -0.00002 0.00000 -0.00021 0.00119 15 4YZ -0.00004 0.00039 -0.00001 -0.00007 0.00074 16 2 C 1S 0.00129 -0.00559 0.00031 0.00074 -0.00435 17 2S -0.00254 0.01021 -0.00067 -0.00146 0.00847 18 2PX 0.00010 0.00201 0.00436 0.01097 0.00104 19 2PY 0.00953 -0.00905 -0.00019 0.00103 0.00346 20 2PZ 0.00189 -0.00320 0.00097 0.00194 -0.01089 21 3S -0.00655 0.01144 0.00002 -0.00130 0.00687 22 3PX 0.00002 0.00145 0.00228 0.00853 0.00032 23 3PY 0.00189 -0.00424 0.00006 0.00050 -0.00048 24 3PZ 0.00169 -0.00203 0.00007 0.00120 -0.00366 25 4XX 0.00009 -0.00044 0.00006 0.00003 -0.00036 26 4YY 0.00077 -0.00040 0.00000 0.00002 0.00001 27 4ZZ -0.00073 0.00034 -0.00005 0.00002 -0.00025 28 4XY -0.00002 0.00010 0.00002 0.00065 -0.00003 29 4XZ 0.00006 -0.00004 -0.00033 0.00028 -0.00002 30 4YZ 0.00041 -0.00025 0.00001 0.00001 0.00034 31 3 C 1S -0.00160 0.00067 0.00005 -0.00008 -0.00140 32 2S 0.00369 -0.00178 -0.00020 0.00014 0.00256 33 2PX 0.00030 0.00178 0.00188 0.01288 0.00024 34 2PY -0.00722 0.00179 0.00040 0.00008 -0.00703 35 2PZ -0.00172 0.00111 0.00038 0.00072 -0.00140 36 3S 0.00578 -0.00204 -0.00023 0.00070 0.00318 37 3PX 0.00014 0.00138 0.00100 0.00936 0.00020 38 3PY -0.00416 0.00081 0.00006 0.00025 -0.00238 39 3PZ -0.00015 -0.00051 0.00025 0.00049 -0.00148 40 4XX -0.00010 -0.00003 0.00002 -0.00002 -0.00021 41 4YY -0.00008 0.00029 -0.00002 -0.00004 0.00030 42 4ZZ -0.00023 -0.00001 0.00001 0.00002 -0.00031 43 4XY 0.00000 -0.00009 -0.00021 -0.00050 -0.00003 44 4XZ 0.00001 0.00002 -0.00004 0.00004 0.00001 45 4YZ -0.00021 0.00018 -0.00004 -0.00009 0.00036 46 4 C 1S -0.00116 -0.00040 -0.00007 -0.00005 0.00022 47 2S 0.00100 -0.00056 -0.00001 0.00015 -0.00030 48 2PX -0.00011 -0.00052 -0.00155 -0.00088 0.00006 49 2PY -0.00186 0.00159 0.00003 -0.00006 0.00012 50 2PZ 0.00013 -0.00100 -0.00008 0.00014 -0.00224 51 3S 0.00024 -0.00088 0.00064 0.00030 -0.00117 52 3PX -0.00028 -0.00027 -0.00180 -0.00028 0.00001 53 3PY 0.00030 0.00126 0.00009 0.00011 0.00061 54 3PZ 0.00044 -0.00033 -0.00008 -0.00056 -0.00222 55 4XX -0.00003 0.00010 0.00000 -0.00011 0.00008 56 4YY 0.00019 -0.00004 0.00000 0.00000 0.00002 57 4ZZ -0.00004 0.00002 0.00000 0.00010 -0.00002 58 4XY 0.00000 0.00000 -0.00028 -0.00011 0.00001 59 4XZ 0.00000 0.00010 0.00011 0.00051 0.00002 60 4YZ -0.00002 0.00002 0.00001 -0.00002 -0.00025 61 5 C 1S -0.00136 0.00047 -0.00097 0.00048 0.00055 62 2S 0.00282 -0.00094 0.00181 -0.00093 -0.00103 63 2PX -0.00088 0.00160 -0.00109 0.00175 0.00053 64 2PY -0.00679 0.00263 -0.00671 -0.00093 0.00351 65 2PZ 0.00027 -0.00057 0.00051 -0.00210 -0.00016 66 3S 0.00626 -0.00236 0.00183 -0.00275 -0.00115 67 3PX -0.00036 0.00045 -0.00039 0.00108 0.00016 68 3PY -0.00496 0.00167 -0.00285 -0.00183 0.00151 69 3PZ -0.00002 -0.00005 0.00035 -0.00065 0.00002 70 4XX -0.00011 0.00008 -0.00019 -0.00004 0.00009 71 4YY 0.00002 -0.00009 0.00029 -0.00024 -0.00016 72 4ZZ -0.00015 0.00012 -0.00020 0.00024 0.00012 73 4XY -0.00013 0.00003 0.00015 -0.00021 -0.00013 74 4XZ -0.00005 0.00006 -0.00004 -0.00004 0.00001 75 4YZ 0.00009 0.00023 -0.00011 -0.00018 0.00001 76 6 C 1S 0.00150 0.00051 -0.00283 0.00403 0.00156 77 2S -0.00328 -0.00196 0.00531 -0.00758 -0.00312 78 2PX 0.00221 0.00140 -0.00676 0.00855 0.00489 79 2PY 0.00756 -0.00098 0.00476 0.00435 -0.00227 80 2PZ -0.00154 -0.00901 0.00429 0.00292 -0.00126 81 3S -0.00591 -0.00104 0.00618 -0.01044 -0.00346 82 3PX 0.00167 0.00005 -0.00384 0.00479 0.00255 83 3PY 0.00256 0.00036 0.00220 0.00313 -0.00077 84 3PZ -0.00099 -0.00359 0.00253 0.00137 -0.00021 85 4XX -0.00043 -0.00037 -0.00021 0.00031 -0.00018 86 4YY 0.00080 -0.00027 0.00014 0.00011 -0.00010 87 4ZZ -0.00024 0.00070 -0.00022 -0.00021 0.00042 88 4XY 0.00035 -0.00019 0.00018 -0.00015 -0.00015 89 4XZ 0.00004 -0.00016 -0.00026 0.00033 -0.00007 90 4YZ -0.00020 0.00040 -0.00013 -0.00017 0.00003 91 7 H 1S 0.01704 -0.00944 0.00061 -0.00007 -0.00084 92 2S 0.01602 -0.00789 0.00037 -0.00030 -0.00071 93 8 H 1S -0.00433 0.00523 0.00011 -0.00020 -0.00403 94 2S -0.00413 0.00195 0.00022 0.00029 -0.00577 95 9 H 1S -0.00245 0.00107 0.00012 -0.00016 -0.00112 96 2S -0.00337 0.00242 0.00003 -0.00038 -0.00012 97 10 H 1S 0.00016 0.00029 0.00009 0.00002 -0.00016 98 2S 0.00091 -0.00058 -0.00006 -0.00019 -0.00042 99 11 H 1S -0.00097 0.00017 -0.00096 0.00131 0.00041 100 2S -0.00193 0.00010 -0.00080 0.00262 0.00046 101 12 H 1S -0.00290 -0.00273 -0.00173 0.00225 0.00103 102 2S -0.00238 -0.00199 -0.00299 0.00496 0.00071 103 13 H 1S -0.00243 0.00610 -0.00183 -0.00525 0.00118 104 2S -0.00181 0.00713 -0.00214 -0.00229 0.00295 105 14 H 1S -0.00106 0.00119 -0.00108 -0.00091 0.00052 106 2S -0.00186 0.00181 -0.00111 -0.00046 0.00047 107 15 C 1S -0.00128 0.00037 0.00079 -0.00029 0.00066 108 2S 0.00284 -0.00066 -0.00115 0.00057 -0.00116 109 2PX 0.00107 -0.00018 -0.00101 0.00177 -0.00065 110 2PY -0.00724 0.00295 0.00562 0.00127 0.00439 111 2PZ 0.00069 -0.00011 -0.00035 0.00167 -0.00021 112 3S 0.00588 -0.00193 -0.00181 0.00075 -0.00171 113 3PX 0.00027 0.00063 -0.00032 0.00110 -0.00003 114 3PY -0.00453 0.00191 0.00186 0.00136 0.00166 115 3PZ -0.00017 -0.00004 -0.00080 0.00080 -0.00021 116 4XX -0.00023 0.00010 0.00025 0.00005 0.00015 117 4YY 0.00014 -0.00006 -0.00032 0.00024 -0.00026 118 4ZZ -0.00015 0.00008 0.00018 -0.00022 0.00015 119 4XY 0.00017 0.00002 0.00012 -0.00015 0.00014 120 4XZ 0.00010 -0.00010 -0.00010 0.00002 -0.00006 121 4YZ 0.00012 0.00022 0.00017 -0.00002 0.00008 122 16 O 1S 0.00003 -0.00013 -0.00011 -0.00005 0.00004 123 2S -0.00036 0.00035 0.00029 0.00030 -0.00001 124 2PX -0.00177 0.00147 0.00172 0.00026 0.00123 125 2PY 0.00199 -0.00150 -0.00201 -0.00083 -0.00109 126 2PZ 0.00112 0.00082 -0.00016 -0.00043 -0.00012 127 3S 0.00028 0.00067 0.00002 0.00046 -0.00050 128 3PX -0.00128 0.00107 0.00121 0.00018 0.00082 129 3PY 0.00178 -0.00125 -0.00172 -0.00086 -0.00087 130 3PZ 0.00082 0.00060 -0.00006 -0.00056 -0.00005 131 4XX -0.00008 0.00002 0.00005 0.00004 0.00007 132 4YY -0.00008 0.00006 0.00007 0.00010 0.00007 133 4ZZ -0.00007 -0.00002 -0.00006 -0.00002 0.00002 134 4XY -0.00012 0.00002 0.00003 0.00006 0.00003 135 4XZ 0.00002 0.00002 -0.00001 -0.00004 0.00000 136 4YZ 0.00006 -0.00008 -0.00004 -0.00005 -0.00003 137 17 C 1S 0.00023 -0.00026 -0.00018 -0.00031 -0.00021 138 2S -0.00069 0.00084 0.00064 0.00109 0.00045 139 2PX -0.00005 0.00146 0.00047 0.00074 0.00009 140 2PY -0.00060 -0.00066 0.00055 -0.00031 0.00016 141 2PZ 0.00068 -0.00042 -0.00012 0.00042 -0.00037 142 3S -0.00102 0.00111 0.00073 0.00218 0.00065 143 3PX -0.00022 0.00055 0.00039 -0.00090 0.00020 144 3PY 0.00017 -0.00076 0.00005 -0.00054 -0.00007 145 3PZ 0.00043 0.00003 0.00045 0.00046 0.00011 146 4XX -0.00009 -0.00011 0.00008 -0.00022 0.00010 147 4YY 0.00012 0.00009 -0.00008 -0.00002 -0.00008 148 4ZZ 0.00001 -0.00004 -0.00008 0.00014 -0.00002 149 4XY -0.00004 0.00006 -0.00001 0.00010 -0.00001 150 4XZ -0.00004 -0.00001 -0.00003 -0.00005 0.00000 151 4YZ 0.00010 0.00002 -0.00013 0.00003 -0.00005 152 18 C 1S 0.00112 -0.00101 0.00252 -0.00477 0.00204 153 2S -0.00309 0.00064 -0.00544 0.00966 -0.00422 154 2PX -0.00423 -0.00039 -0.00469 0.00793 -0.00491 155 2PY 0.00802 -0.00275 -0.00387 -0.00615 -0.00285 156 2PZ -0.00140 -0.00879 -0.00612 0.00225 -0.00360 157 3S -0.00476 0.00134 -0.00547 0.01045 -0.00365 158 3PX -0.00287 0.00052 -0.00129 0.00336 -0.00267 159 3PY 0.00222 -0.00031 -0.00161 -0.00332 -0.00078 160 3PZ -0.00099 -0.00304 -0.00247 0.00080 -0.00067 161 4XX -0.00026 -0.00043 0.00029 -0.00033 -0.00014 162 4YY 0.00088 -0.00032 -0.00009 -0.00015 -0.00015 163 4ZZ -0.00036 0.00073 0.00020 0.00003 0.00051 164 4XY -0.00026 0.00017 0.00013 -0.00020 0.00015 165 4XZ -0.00013 -0.00005 -0.00037 0.00034 -0.00013 166 4YZ -0.00031 0.00046 0.00010 0.00009 0.00008 167 19 H 1S -0.00129 0.00013 0.00073 -0.00056 0.00050 168 2S -0.00230 -0.00008 0.00032 -0.00103 0.00045 169 20 H 1S 0.00020 -0.00008 -0.00020 0.00069 -0.00020 170 2S 0.00034 -0.00068 -0.00106 -0.00060 -0.00080 171 21 H 1S -0.00049 -0.00056 0.00035 -0.00076 0.00041 172 2S -0.00029 -0.00071 0.00059 -0.00225 0.00048 173 22 H 1S -0.00299 0.00693 0.00230 0.00340 0.00201 174 2S -0.00261 0.00697 0.00302 -0.00040 0.00394 175 23 O 1S 0.00001 0.00020 -0.00006 0.00023 0.00018 176 2S 0.00008 -0.00037 0.00040 -0.00059 -0.00012 177 2PX -0.00266 -0.00223 0.00287 -0.00157 0.00168 178 2PY 0.00015 0.00008 -0.00027 0.00017 0.00042 179 2PZ -0.00041 0.00073 0.00197 -0.00150 0.00048 180 3S 0.00052 -0.00063 0.00097 -0.00232 -0.00182 181 3PX -0.00188 -0.00088 0.00246 -0.00164 0.00088 182 3PY -0.00015 -0.00013 0.00007 0.00052 0.00016 183 3PZ -0.00006 0.00058 0.00177 -0.00142 0.00073 184 4XX -0.00023 -0.00009 -0.00014 0.00035 0.00001 185 4YY 0.00013 -0.00003 0.00001 0.00004 0.00009 186 4ZZ -0.00002 0.00018 0.00009 -0.00003 0.00018 187 4XY 0.00005 -0.00016 -0.00003 -0.00013 -0.00004 188 4XZ 0.00001 -0.00015 -0.00006 -0.00012 -0.00001 189 4YZ -0.00013 0.00006 0.00011 0.00001 0.00004 16 17 18 19 20 16 2 C 1S 2.05401 17 2S -0.06265 0.32541 18 2PX -0.00034 -0.00015 0.33893 19 2PY -0.00293 0.00477 0.00068 0.42653 20 2PZ -0.00321 -0.00266 -0.00557 -0.00608 0.40320 21 3S -0.16916 0.26089 0.00903 -0.01897 0.01573 22 3PX -0.00017 -0.00006 0.23322 -0.00086 0.00785 23 3PY 0.00404 -0.02293 -0.00149 0.13636 0.01477 24 3PZ 0.00135 0.00882 0.00385 0.00571 0.13041 25 4XX -0.01087 -0.01584 -0.00023 -0.00029 -0.00048 26 4YY -0.01749 -0.00159 -0.00038 0.01147 0.00423 27 4ZZ -0.01883 0.00060 -0.00024 -0.01819 -0.00027 28 4XY -0.00014 0.00027 0.01311 -0.00030 0.00209 29 4XZ 0.00057 -0.00126 -0.00130 0.00150 -0.00021 30 4YZ 0.00261 -0.00502 0.00220 0.00387 -0.01727 31 3 C 1S 0.01989 -0.03862 -0.00061 -0.08550 -0.00146 32 2S -0.03862 0.06535 0.00006 0.17123 0.00874 33 2PX -0.00061 0.00006 0.31742 -0.00090 0.01911 34 2PY 0.08550 -0.17123 0.00090 -0.31408 -0.01016 35 2PZ -0.00144 0.00871 0.01911 0.01009 0.02815 36 3S -0.00175 0.02836 0.00477 0.13075 -0.01582 37 3PX 0.00020 0.00002 0.22239 -0.00165 0.01233 38 3PY 0.01281 -0.04311 0.00225 -0.08874 0.00201 39 3PZ -0.00142 -0.00152 0.01355 0.01894 0.02767 40 4XX 0.00243 -0.00494 -0.00063 -0.00696 0.00126 41 4YY -0.00592 0.01068 0.00004 0.00498 -0.00085 42 4ZZ 0.00371 -0.00824 -0.00006 -0.01234 0.00023 43 4XY -0.00001 0.00007 -0.01478 -0.00002 -0.00001 44 4XZ -0.00016 0.00033 0.00088 0.00047 0.00004 45 4YZ 0.00030 0.00015 -0.00011 0.00091 -0.01454 46 4 C 1S -0.00335 0.00731 0.00058 0.01074 -0.00478 47 2S 0.00821 -0.01878 -0.00116 -0.03094 0.01414 48 2PX -0.00071 0.00265 -0.03771 0.00340 -0.00282 49 2PY -0.01189 0.02707 0.00133 0.03502 -0.00691 50 2PZ 0.01099 -0.03236 -0.00225 -0.03581 0.01998 51 3S 0.00712 -0.01490 -0.00085 -0.03005 0.03444 52 3PX -0.00114 0.00124 -0.02063 0.00424 -0.00109 53 3PY -0.00464 0.01049 0.00228 0.00242 -0.00094 54 3PZ 0.00858 -0.01978 -0.00589 -0.03802 0.02768 55 4XX 0.00025 -0.00036 -0.00191 -0.00170 0.00049 56 4YY -0.00160 0.00369 0.00030 0.00723 -0.00172 57 4ZZ 0.00067 -0.00178 0.00178 -0.00179 0.00111 58 4XY -0.00005 0.00020 -0.00189 0.00040 -0.00038 59 4XZ -0.00008 0.00014 0.01288 -0.00008 0.00072 60 4YZ 0.00140 -0.00256 -0.00024 -0.00703 0.00140 61 5 C 1S -0.00194 0.00363 0.01481 0.00140 -0.00406 62 2S 0.00366 -0.00568 -0.03414 -0.00376 0.00605 63 2PX -0.00408 0.00537 0.04378 0.00933 -0.00481 64 2PY -0.00385 0.00829 -0.00897 -0.00814 -0.01888 65 2PZ 0.00278 -0.00578 -0.04286 -0.00934 0.00230 66 3S 0.00652 -0.01553 -0.08039 -0.00761 0.02199 67 3PX -0.00292 0.00408 0.02649 0.01253 -0.00091 68 3PY -0.00236 0.00750 -0.02317 -0.00413 -0.01808 69 3PZ -0.00010 -0.00173 -0.01401 -0.00051 0.00483 70 4XX 0.00023 -0.00031 -0.00177 -0.00173 -0.00028 71 4YY -0.00020 0.00033 -0.00226 0.00138 0.00033 72 4ZZ -0.00017 0.00013 0.00469 -0.00068 -0.00048 73 4XY 0.00019 -0.00074 0.00082 -0.00070 0.00053 74 4XZ -0.00032 0.00063 -0.00076 0.00110 -0.00009 75 4YZ -0.00006 0.00051 -0.00168 -0.00083 -0.00078 76 6 C 1S -0.00294 0.00494 0.00831 -0.00238 -0.00807 77 2S 0.00461 -0.01377 -0.02125 0.00531 0.02159 78 2PX -0.00572 0.01510 -0.00248 -0.00333 -0.02729 79 2PY -0.00105 0.00386 0.00268 0.00169 -0.00279 80 2PZ 0.01001 -0.02649 -0.00724 0.01061 0.02879 81 3S 0.01196 -0.01714 -0.06061 0.00421 0.03285 82 3PX -0.00559 0.01120 0.00053 0.00567 -0.02956 83 3PY -0.00134 0.00719 0.02376 -0.00041 -0.01295 84 3PZ 0.00913 -0.01437 0.00651 0.01037 0.01334 85 4XX 0.00054 -0.00183 -0.00187 -0.00013 0.00236 86 4YY 0.00024 -0.00105 -0.00292 0.00141 0.00268 87 4ZZ -0.00203 0.00391 0.00441 -0.00315 -0.00713 88 4XY 0.00015 -0.00062 0.00171 0.00144 0.00216 89 4XZ 0.00083 -0.00207 -0.00311 0.00239 0.00599 90 4YZ -0.00031 0.00095 -0.00054 -0.00026 -0.00111 91 7 H 1S 0.00923 -0.01872 -0.00138 0.03347 0.02121 92 2S 0.00950 -0.01897 -0.00491 0.06095 0.03592 93 8 H 1S -0.06212 0.11653 -0.01624 -0.15016 0.21546 94 2S -0.01589 0.03021 -0.01451 -0.12935 0.19510 95 9 H 1S 0.01298 -0.02619 0.00051 -0.04248 -0.02043 96 2S 0.01528 -0.02532 0.00205 -0.07995 -0.05376 97 10 H 1S -0.00771 0.01679 0.00115 0.02967 -0.00131 98 2S -0.00989 0.02201 0.00013 0.05410 -0.01044 99 11 H 1S -0.00020 -0.00011 0.02175 0.00123 0.00026 100 2S -0.00051 -0.00147 0.05072 0.00227 0.00546 101 12 H 1S 0.00342 -0.00921 -0.01659 0.00395 0.01151 102 2S 0.00368 -0.00887 0.00153 -0.00205 0.02056 103 13 H 1S -0.00783 0.01844 0.00570 -0.01328 -0.02894 104 2S -0.01065 0.02761 0.03783 -0.01923 -0.05636 105 14 H 1S -0.00059 0.00076 -0.00522 -0.00295 -0.00416 106 2S -0.00095 0.00157 0.01948 -0.00843 -0.00588 107 15 C 1S -0.00181 0.00395 -0.01256 0.00135 -0.00608 108 2S 0.00385 -0.00561 0.03328 -0.00431 0.01002 109 2PX 0.00327 -0.00476 0.03937 -0.01028 0.00712 110 2PY -0.00413 0.00771 0.01005 -0.01020 -0.01868 111 2PZ 0.00384 -0.00585 0.04478 -0.01079 0.00946 112 3S 0.00580 -0.01863 0.05051 -0.00343 0.03971 113 3PX 0.00213 -0.00191 0.02638 -0.01530 -0.00061 114 3PY -0.00253 0.00779 0.01784 -0.00473 -0.01560 115 3PZ -0.00003 -0.00453 0.01331 0.00000 0.01247 116 4XX 0.00015 -0.00005 0.00100 -0.00115 -0.00012 117 4YY -0.00014 0.00030 0.00223 0.00162 0.00104 118 4ZZ -0.00007 -0.00003 -0.00412 -0.00124 -0.00123 119 4XY -0.00029 0.00071 0.00104 0.00049 -0.00054 120 4XZ 0.00043 -0.00083 0.00037 -0.00147 0.00015 121 4YZ -0.00010 0.00071 0.00176 -0.00042 -0.00068 122 16 O 1S 0.00024 -0.00018 -0.00130 0.00036 0.00030 123 2S -0.00029 0.00076 0.00171 0.00155 -0.00068 124 2PX -0.00098 0.00235 -0.00016 -0.00203 -0.00244 125 2PY 0.00068 -0.00094 -0.00632 0.00419 0.00427 126 2PZ -0.00118 0.00335 0.00138 -0.00048 0.00065 127 3S -0.00210 0.00117 0.01484 -0.01054 -0.00592 128 3PX -0.00074 0.00243 -0.00160 -0.00469 -0.00463 129 3PY 0.00158 -0.00102 -0.01508 0.00497 0.00308 130 3PZ -0.00181 0.00344 -0.00444 0.00085 -0.00037 131 4XX 0.00027 0.00021 0.00073 0.00051 -0.00009 132 4YY -0.00001 0.00026 0.00117 0.00096 0.00009 133 4ZZ 0.00019 0.00019 -0.00245 0.00099 -0.00035 134 4XY -0.00003 0.00011 0.00008 -0.00006 -0.00021 135 4XZ 0.00002 0.00007 -0.00087 -0.00014 -0.00010 136 4YZ 0.00014 -0.00003 -0.00065 0.00024 0.00011 137 17 C 1S -0.00042 0.00109 -0.00580 0.00115 0.00047 138 2S 0.00047 -0.00270 0.01630 -0.00327 -0.00167 139 2PX 0.00010 -0.00213 0.00836 -0.00350 -0.00358 140 2PY 0.00028 0.00094 0.00268 0.00048 0.00200 141 2PZ 0.00265 -0.00612 0.02286 -0.00051 0.00035 142 3S 0.00157 -0.00091 0.02809 -0.00084 -0.00452 143 3PX 0.00163 0.00022 -0.02596 0.00127 -0.00195 144 3PY 0.00084 -0.00119 0.00097 0.00135 0.00242 145 3PZ 0.00050 -0.00288 0.03105 0.00265 -0.00123 146 4XX -0.00038 0.00005 -0.00205 0.00048 0.00030 147 4YY -0.00013 0.00015 -0.00061 -0.00003 -0.00041 148 4ZZ 0.00022 0.00004 0.00086 -0.00029 -0.00030 149 4XY -0.00003 0.00048 -0.00048 -0.00006 -0.00031 150 4XZ -0.00031 0.00023 -0.00166 0.00003 -0.00031 151 4YZ 0.00007 0.00031 -0.00078 0.00000 0.00009 152 18 C 1S -0.00271 0.00418 -0.00428 -0.00185 -0.00797 153 2S 0.00444 -0.01394 0.01294 0.00499 0.02608 154 2PX 0.00716 -0.01633 0.00360 0.00480 0.03112 155 2PY -0.00043 0.00374 0.00079 0.00431 -0.00079 156 2PZ 0.01026 -0.02620 -0.00309 0.00995 0.03378 157 3S 0.01131 -0.00891 0.03941 0.00155 0.02608 158 3PX 0.00526 -0.01571 0.01670 -0.00537 0.04007 159 3PY -0.00139 0.00781 -0.01129 -0.00060 -0.01843 160 3PZ 0.00931 -0.00987 -0.00046 0.00694 0.00493 161 4XX 0.00065 -0.00156 0.00152 0.00038 0.00356 162 4YY 0.00022 -0.00110 0.00263 0.00166 0.00339 163 4ZZ -0.00226 0.00383 -0.00322 -0.00375 -0.00911 164 4XY -0.00028 0.00078 0.00129 -0.00140 -0.00224 165 4XZ -0.00037 0.00133 -0.00184 -0.00197 -0.00397 166 4YZ -0.00029 0.00089 0.00088 -0.00066 -0.00117 167 19 H 1S -0.00069 -0.00036 -0.01887 0.00004 -0.00311 168 2S -0.00107 -0.00211 -0.04360 0.00052 -0.00059 169 20 H 1S 0.00144 -0.00316 0.01136 -0.00175 -0.00004 170 2S 0.00320 -0.00227 -0.03075 -0.00569 0.00383 171 21 H 1S -0.00061 0.00071 -0.00826 0.00187 0.00170 172 2S -0.00049 0.00079 -0.02955 0.00480 0.00134 173 22 H 1S -0.00726 0.01532 0.00179 -0.01302 -0.02934 174 2S -0.00994 0.02389 -0.01574 -0.01941 -0.06159 175 23 O 1S -0.00049 0.00173 -0.00323 -0.00089 -0.00292 176 2S 0.00147 -0.00255 0.00694 0.00376 0.00310 177 2PX 0.00258 -0.01443 0.01839 0.00376 0.01363 178 2PY 0.00115 -0.00213 0.00157 -0.00301 0.00365 179 2PZ -0.00136 -0.01334 0.01340 0.00253 -0.00008 180 3S -0.00028 -0.01124 0.02130 -0.00280 0.02803 181 3PX 0.00078 -0.01128 0.01259 -0.00043 0.01409 182 3PY 0.00085 -0.00369 0.01084 -0.00268 0.00844 183 3PZ -0.00190 -0.00751 0.00764 0.00196 -0.00282 184 4XX 0.00017 -0.00026 -0.00028 0.00086 0.00011 185 4YY 0.00006 0.00044 0.00125 0.00082 -0.00064 186 4ZZ -0.00028 0.00154 -0.00130 0.00001 -0.00294 187 4XY 0.00012 -0.00072 0.00051 0.00031 0.00098 188 4XZ -0.00010 -0.00018 -0.00161 0.00001 0.00032 189 4YZ -0.00004 -0.00070 0.00103 -0.00002 0.00003 21 22 23 24 25 21 3S 0.26067 22 3PX 0.00486 0.16356 23 3PY -0.01440 -0.00118 0.05538 24 3PZ -0.00227 0.00762 0.00568 0.05078 25 4XX -0.01175 -0.00028 0.00111 -0.00055 0.00091 26 4YY -0.00237 -0.00013 0.00291 0.00136 0.00013 27 4ZZ 0.00248 0.00008 -0.00491 0.00004 0.00008 28 4XY 0.00044 0.00945 -0.00017 0.00105 -0.00005 29 4XZ -0.00139 -0.00023 0.00039 0.00007 0.00003 30 4YZ -0.00691 0.00092 0.00034 -0.00474 0.00031 31 3 C 1S -0.00175 0.00020 -0.01281 -0.00142 0.00243 32 2S 0.02836 0.00002 0.04311 -0.00151 -0.00494 33 2PX 0.00477 0.22239 -0.00226 0.01354 -0.00063 34 2PY -0.13075 0.00165 -0.08873 -0.01897 0.00696 35 2PZ -0.01585 0.01233 -0.00204 0.02767 0.00126 36 3S -0.01842 0.00401 0.02129 -0.00690 -0.00296 37 3PX 0.00401 0.15695 -0.00236 0.00920 -0.00044 38 3PY -0.02129 0.00236 -0.01728 -0.00681 0.00152 39 3PZ -0.00691 0.00920 0.00680 0.01516 0.00051 40 4XX -0.00296 -0.00044 -0.00152 0.00051 0.00032 41 4YY 0.01002 -0.00002 0.00168 0.00026 -0.00043 42 4ZZ -0.00807 0.00001 -0.00440 -0.00021 0.00033 43 4XY -0.00037 -0.01027 0.00010 -0.00023 0.00001 44 4XZ 0.00083 0.00097 0.00026 -0.00005 -0.00001 45 4YZ -0.00309 -0.00059 -0.00132 -0.00400 0.00005 46 4 C 1S -0.00468 0.00000 0.00303 0.00516 -0.00011 47 2S -0.01664 -0.00113 -0.01537 0.00490 0.00022 48 2PX -0.01563 -0.03620 -0.00173 0.00507 0.00016 49 2PY 0.08364 0.00156 0.04550 -0.00340 0.00009 50 2PZ 0.00759 0.00104 0.00931 -0.01937 -0.00078 51 3S -0.00388 -0.00049 -0.01127 0.00999 0.00004 52 3PX -0.00674 -0.01733 0.00009 0.00272 -0.00001 53 3PY 0.03037 0.00165 0.00935 -0.00173 0.00011 54 3PZ -0.00113 -0.00319 -0.00211 -0.00236 -0.00004 55 4XX -0.00166 -0.00139 -0.00197 0.00018 0.00009 56 4YY 0.00578 0.00014 0.00416 -0.00015 -0.00010 57 4ZZ -0.00204 0.00138 -0.00081 -0.00051 -0.00003 58 4XY 0.00023 -0.00101 0.00006 -0.00025 -0.00002 59 4XZ 0.00070 0.00936 -0.00025 0.00049 -0.00002 60 4YZ -0.00318 -0.00020 -0.00238 0.00148 0.00021 61 5 C 1S 0.00526 0.01136 0.00113 -0.00163 -0.00038 62 2S -0.01677 -0.02582 -0.00578 0.00523 0.00072 63 2PX 0.05033 0.03861 0.01650 -0.01975 -0.00053 64 2PY 0.01875 -0.00916 -0.00512 -0.01377 -0.00045 65 2PZ -0.01872 -0.03646 -0.01765 0.00043 0.00065 66 3S -0.03920 -0.05950 -0.01292 0.01010 0.00126 67 3PX 0.02650 0.02247 0.01120 -0.00863 -0.00042 68 3PY 0.01533 -0.01882 0.00037 -0.00987 -0.00021 69 3PZ -0.00738 -0.01225 -0.00670 0.00120 0.00024 70 4XX -0.00116 -0.00129 -0.00182 -0.00007 0.00003 71 4YY 0.00101 -0.00162 0.00134 0.00041 0.00003 72 4ZZ 0.00167 0.00354 0.00048 -0.00093 -0.00008 73 4XY 0.00049 0.00043 0.00024 -0.00069 0.00000 74 4XZ 0.00175 -0.00033 0.00060 -0.00038 0.00001 75 4YZ 0.00086 -0.00118 -0.00114 -0.00074 -0.00004 76 6 C 1S 0.00897 0.00937 -0.00168 -0.00732 -0.00084 77 2S -0.00859 -0.02046 0.00900 0.00955 0.00114 78 2PX -0.00460 0.01116 -0.02113 -0.00154 -0.00014 79 2PY -0.00780 0.00675 0.00177 0.00716 0.00003 80 2PZ -0.03425 -0.01378 0.02836 0.02315 0.00235 81 3S 0.01195 -0.05228 0.01811 0.00564 0.00164 82 3PX -0.00859 0.00802 -0.00901 -0.00162 -0.00033 83 3PY 0.00685 0.01964 0.00287 -0.00048 -0.00024 84 3PZ -0.01005 -0.00117 0.01439 0.00696 0.00123 85 4XX -0.00175 -0.00107 0.00158 0.00140 0.00008 86 4YY -0.00237 -0.00187 0.00000 0.00116 0.00006 87 4ZZ 0.00447 0.00299 -0.00275 -0.00324 -0.00020 88 4XY 0.00060 0.00108 0.00120 0.00008 -0.00002 89 4XZ -0.00222 -0.00148 0.00069 0.00228 0.00012 90 4YZ 0.00129 -0.00022 -0.00120 -0.00094 -0.00007 91 7 H 1S -0.06012 -0.00120 -0.00075 0.01703 0.00027 92 2S -0.05736 -0.00374 0.00577 0.02143 0.00059 93 8 H 1S 0.11618 -0.00415 -0.04552 0.06871 -0.00591 94 2S 0.04691 -0.00342 -0.02993 0.05809 -0.00212 95 9 H 1S -0.04548 -0.00099 -0.02115 -0.00328 0.00113 96 2S -0.04182 -0.00080 -0.03565 -0.01227 0.00162 97 10 H 1S 0.05161 0.00096 0.03057 0.00028 -0.00014 98 2S 0.04664 0.00008 0.03876 0.00016 -0.00033 99 11 H 1S 0.00878 0.01774 0.00958 -0.00144 -0.00021 100 2S 0.01188 0.03833 0.01244 -0.00101 -0.00041 101 12 H 1S -0.01797 -0.00978 0.00279 0.01223 0.00114 102 2S -0.01880 0.00599 0.00072 0.01560 0.00076 103 13 H 1S 0.02649 0.00515 -0.02077 -0.01922 -0.00130 104 2S 0.03464 0.02663 -0.02657 -0.02920 -0.00169 105 14 H 1S 0.01732 -0.00325 -0.00234 -0.01155 0.00008 106 2S 0.01734 0.01456 -0.00467 -0.01053 -0.00008 107 15 C 1S 0.00499 -0.00939 0.00087 -0.00405 -0.00014 108 2S -0.01767 0.02431 -0.00734 0.00992 0.00049 109 2PX -0.02656 0.03208 -0.01496 0.01445 0.00028 110 2PY 0.02715 0.01119 -0.00609 -0.01579 -0.00071 111 2PZ -0.02454 0.03724 -0.02032 0.00885 0.00044 112 3S -0.03953 0.03715 -0.01286 0.02225 0.00095 113 3PX -0.01517 0.02020 -0.01249 0.00573 0.00016 114 3PY 0.02152 0.01502 0.00103 -0.00968 -0.00041 115 3PZ -0.00742 0.01283 -0.00511 0.00441 0.00021 116 4XX -0.00043 0.00035 -0.00153 -0.00005 0.00001 117 4YY 0.00096 0.00165 0.00173 0.00082 0.00003 118 4ZZ 0.00130 -0.00284 0.00003 -0.00154 -0.00007 119 4XY 0.00085 0.00054 -0.00024 0.00003 0.00003 120 4XZ -0.00141 0.00040 -0.00081 0.00046 0.00002 121 4YZ 0.00120 0.00103 -0.00087 -0.00065 0.00000 122 16 O 1S -0.00246 -0.00015 -0.00027 0.00227 0.00012 123 2S 0.00761 -0.00039 0.00152 -0.00597 -0.00049 124 2PX -0.00005 0.00202 -0.00545 -0.00529 0.00004 125 2PY -0.00388 -0.00304 0.01018 0.00195 0.00004 126 2PZ -0.02022 0.00595 -0.00627 0.00579 -0.00020 127 3S 0.00431 0.00551 -0.00315 -0.00605 -0.00042 128 3PX -0.00446 0.00061 -0.00541 -0.00219 -0.00002 129 3PY -0.00480 -0.00896 0.00758 0.00172 0.00001 130 3PZ -0.01085 -0.00018 -0.00285 0.00238 -0.00024 131 4XX 0.00019 0.00072 -0.00011 -0.00021 -0.00002 132 4YY 0.00097 0.00083 0.00006 -0.00014 -0.00002 133 4ZZ 0.00003 -0.00151 0.00062 0.00001 -0.00001 134 4XY 0.00083 0.00009 0.00032 -0.00022 -0.00003 135 4XZ -0.00044 -0.00044 -0.00041 0.00001 0.00000 136 4YZ 0.00054 -0.00067 0.00040 -0.00004 0.00000 137 17 C 1S -0.00036 -0.00432 -0.00033 0.00069 -0.00030 138 2S 0.00565 0.01183 -0.00023 -0.00398 0.00018 139 2PX 0.00911 0.00687 -0.00261 -0.00511 0.00033 140 2PY -0.01585 0.00280 -0.00400 0.00944 0.00004 141 2PZ -0.01207 0.01490 0.00048 0.00627 0.00132 142 3S 0.00573 0.02163 -0.00048 -0.00376 0.00010 143 3PX 0.00636 -0.01843 -0.00008 -0.00439 0.00012 144 3PY -0.00913 0.00213 0.00110 0.00507 0.00009 145 3PZ 0.00144 0.01905 0.00154 -0.00134 0.00051 146 4XX 0.00156 -0.00185 0.00045 -0.00104 0.00000 147 4YY 0.00068 -0.00069 -0.00010 -0.00043 -0.00006 148 4ZZ -0.00248 0.00126 -0.00029 0.00148 0.00005 149 4XY -0.00267 0.00021 -0.00093 0.00116 -0.00004 150 4XZ 0.00016 -0.00130 0.00003 -0.00019 -0.00001 151 4YZ -0.00201 0.00027 -0.00002 0.00097 -0.00003 152 18 C 1S 0.00420 -0.00669 -0.00074 -0.00501 -0.00054 153 2S -0.00214 0.01685 0.00961 0.00881 0.00047 154 2PX -0.01423 0.01417 0.01342 0.01689 -0.00059 155 2PY -0.01736 -0.00582 0.00544 0.01137 0.00054 156 2PZ -0.03857 0.01077 0.02928 0.02890 0.00039 157 3S 0.01763 0.03566 0.01618 0.00621 0.00056 158 3PX 0.00673 0.01395 0.00712 0.00711 0.00023 159 3PY 0.00745 -0.01113 0.00505 -0.00457 0.00002 160 3PZ -0.01067 0.00405 0.01098 0.00585 0.00021 161 4XX -0.00331 0.00154 0.00156 0.00261 0.00005 162 4YY -0.00330 0.00156 -0.00016 0.00202 0.00007 163 4ZZ 0.00672 -0.00305 -0.00258 -0.00522 -0.00015 164 4XY -0.00007 0.00051 -0.00109 -0.00025 0.00002 165 4XZ -0.00252 -0.00017 -0.00058 0.00068 -0.00013 166 4YZ 0.00137 0.00063 -0.00125 -0.00094 -0.00001 167 19 H 1S 0.00980 -0.01375 0.00787 -0.00473 -0.00028 168 2S 0.01218 -0.02985 0.01087 -0.00746 -0.00043 169 20 H 1S -0.01060 0.00959 -0.00053 0.00619 0.00080 170 2S -0.02069 -0.01763 -0.00224 0.01228 0.00065 171 21 H 1S 0.00369 -0.00759 0.00225 -0.00292 -0.00023 172 2S 0.00828 -0.02479 0.00351 -0.00648 -0.00014 173 22 H 1S 0.03764 -0.00326 -0.01885 -0.02642 -0.00042 174 2S 0.04494 -0.01890 -0.02420 -0.03924 -0.00070 175 23 O 1S 0.00579 -0.00077 -0.00004 -0.00463 -0.00009 176 2S -0.01165 0.00195 0.00050 0.00867 0.00024 177 2PX 0.03181 0.00251 0.01090 -0.01572 0.00147 178 2PY 0.01622 0.00769 0.00752 -0.00937 0.00000 179 2PZ 0.07662 -0.01225 0.01212 -0.04213 0.00063 180 3S -0.02221 0.00885 0.00029 0.01984 0.00051 181 3PX 0.02775 0.00002 0.00688 -0.01296 0.00097 182 3PY 0.00759 0.01233 0.00502 -0.00352 0.00007 183 3PZ 0.05489 -0.01094 0.00719 -0.03090 0.00044 184 4XX 0.00055 0.00004 0.00064 -0.00023 0.00000 185 4YY 0.00064 0.00133 0.00045 -0.00049 -0.00003 186 4ZZ 0.00131 -0.00107 -0.00070 -0.00121 -0.00005 187 4XY 0.00107 -0.00002 0.00080 -0.00037 0.00009 188 4XZ 0.00079 -0.00122 0.00053 -0.00029 -0.00001 189 4YZ 0.00291 0.00002 0.00047 -0.00161 0.00004 26 27 28 29 30 26 4YY 0.00087 27 4ZZ -0.00052 0.00126 28 4XY 0.00000 0.00002 0.00068 29 4XZ 0.00006 -0.00006 0.00012 0.00030 30 4YZ 0.00003 -0.00021 -0.00006 0.00005 0.00167 31 3 C 1S -0.00592 0.00371 0.00001 -0.00016 -0.00030 32 2S 0.01068 -0.00824 -0.00007 0.00033 -0.00014 33 2PX 0.00004 -0.00006 0.01478 0.00088 0.00011 34 2PY -0.00498 0.01234 -0.00002 -0.00047 0.00090 35 2PZ -0.00086 0.00024 0.00001 0.00004 0.01454 36 3S 0.01002 -0.00807 0.00037 0.00083 0.00310 37 3PX -0.00002 0.00001 0.01027 0.00097 0.00059 38 3PY -0.00168 0.00440 0.00010 -0.00026 -0.00132 39 3PZ 0.00025 -0.00021 0.00023 -0.00005 0.00400 40 4XX -0.00043 0.00033 -0.00001 -0.00001 -0.00005 41 4YY -0.00008 -0.00009 -0.00001 -0.00003 0.00006 42 4ZZ -0.00009 0.00046 -0.00001 0.00000 0.00001 43 4XY 0.00001 0.00001 -0.00055 0.00005 -0.00013 44 4XZ -0.00003 0.00000 -0.00005 0.00003 -0.00001 45 4YZ -0.00006 -0.00001 -0.00013 0.00001 0.00128 46 4 C 1S -0.00071 -0.00013 -0.00012 0.00000 0.00189 47 2S 0.00137 0.00003 0.00036 0.00016 -0.00402 48 2PX -0.00019 -0.00039 0.00209 0.00025 0.00088 49 2PY -0.00299 -0.00028 -0.00039 -0.00004 0.00573 50 2PZ 0.00315 0.00087 0.00088 -0.00015 -0.01074 51 3S 0.00083 0.00077 -0.00035 -0.00039 -0.00614 52 3PX -0.00009 -0.00014 0.00104 0.00080 0.00024 53 3PY -0.00076 -0.00069 0.00035 0.00026 0.00302 54 3PZ 0.00083 0.00120 0.00036 -0.00024 -0.00537 55 4XX -0.00010 0.00005 -0.00010 -0.00002 0.00027 56 4YY -0.00008 -0.00023 0.00000 0.00001 0.00021 57 4ZZ 0.00029 -0.00001 0.00009 0.00002 -0.00018 58 4XY 0.00002 -0.00001 -0.00022 0.00004 -0.00004 59 4XZ -0.00004 0.00002 0.00050 0.00004 0.00009 60 4YZ -0.00030 0.00031 -0.00003 -0.00001 0.00036 61 5 C 1S -0.00017 0.00011 0.00026 0.00017 -0.00010 62 2S 0.00036 -0.00018 -0.00072 -0.00024 0.00066 63 2PX -0.00002 0.00026 -0.00013 0.00034 -0.00077 64 2PY -0.00128 0.00163 -0.00125 0.00004 0.00018 65 2PZ -0.00053 0.00014 -0.00027 -0.00069 0.00099 66 3S 0.00188 -0.00141 -0.00246 -0.00049 0.00128 67 3PX 0.00009 0.00007 -0.00003 0.00009 -0.00108 68 3PY -0.00156 0.00141 -0.00165 -0.00046 0.00031 69 3PZ -0.00016 -0.00007 0.00038 -0.00023 0.00032 70 4XX -0.00005 0.00006 -0.00009 0.00002 0.00009 71 4YY -0.00007 -0.00003 -0.00010 -0.00005 0.00010 72 4ZZ 0.00007 0.00003 0.00016 0.00005 -0.00026 73 4XY -0.00005 0.00017 -0.00012 -0.00017 -0.00019 74 4XZ -0.00007 0.00001 -0.00014 -0.00001 0.00022 75 4YZ 0.00003 -0.00005 0.00005 0.00010 0.00011 76 6 C 1S 0.00030 -0.00076 0.00094 0.00098 0.00037 77 2S -0.00107 0.00090 -0.00177 -0.00229 -0.00101 78 2PX 0.00176 -0.00442 0.00351 0.00614 0.00189 79 2PY 0.00068 -0.00131 0.00180 0.00098 0.00112 80 2PZ -0.00213 0.00199 -0.00279 -0.00454 -0.00139 81 3S -0.00246 0.00074 -0.00399 -0.00336 -0.00185 82 3PX 0.00096 -0.00179 0.00199 0.00339 0.00193 83 3PY -0.00032 -0.00011 0.00167 0.00055 0.00133 84 3PZ -0.00093 0.00016 -0.00112 -0.00230 -0.00046 85 4XX -0.00018 0.00035 -0.00007 0.00000 -0.00016 86 4YY 0.00028 -0.00025 -0.00005 0.00005 0.00005 87 4ZZ -0.00005 -0.00002 0.00017 0.00011 0.00025 88 4XY 0.00014 0.00003 -0.00009 -0.00015 0.00003 89 4XZ 0.00016 -0.00025 0.00005 0.00024 -0.00024 90 4YZ -0.00002 -0.00001 0.00011 0.00014 0.00000 91 7 H 1S 0.00674 -0.00368 -0.00025 0.00042 0.00567 92 2S 0.00694 -0.00599 -0.00019 0.00060 0.00338 93 8 H 1S -0.00228 0.00728 0.00092 -0.00111 -0.01425 94 2S -0.00187 0.00644 0.00082 -0.00076 -0.01328 95 9 H 1S 0.00141 0.00146 -0.00069 -0.00006 0.00932 96 2S -0.00157 0.00314 -0.00068 -0.00012 0.00963 97 10 H 1S -0.00110 -0.00085 -0.00012 0.00003 0.00192 98 2S -0.00096 -0.00132 -0.00031 -0.00005 0.00247 99 11 H 1S 0.00023 0.00041 -0.00001 0.00013 -0.00129 100 2S 0.00020 0.00055 0.00139 0.00008 -0.00262 101 12 H 1S -0.00047 -0.00067 0.00002 0.00099 -0.00067 102 2S -0.00032 -0.00012 0.00133 0.00178 -0.00124 103 13 H 1S 0.00032 -0.00055 0.00104 0.00172 0.00103 104 2S 0.00007 -0.00077 0.00222 0.00174 0.00245 105 14 H 1S -0.00044 0.00067 -0.00095 -0.00031 0.00041 106 2S -0.00072 0.00102 -0.00019 -0.00024 0.00073 107 15 C 1S -0.00003 0.00025 -0.00009 -0.00018 -0.00008 108 2S 0.00027 -0.00032 0.00039 0.00009 0.00090 109 2PX 0.00000 0.00030 0.00029 0.00052 0.00091 110 2PY -0.00148 0.00186 0.00094 -0.00018 0.00030 111 2PZ -0.00029 0.00053 -0.00011 0.00055 0.00121 112 3S 0.00178 -0.00161 0.00163 0.00082 0.00060 113 3PX -0.00038 0.00038 0.00088 0.00032 0.00161 114 3PY -0.00148 0.00157 0.00092 0.00007 0.00072 115 3PZ -0.00004 0.00015 0.00011 0.00067 -0.00028 116 4XX -0.00007 0.00007 0.00008 -0.00002 0.00014 117 4YY -0.00003 -0.00003 0.00009 0.00006 0.00012 118 4ZZ 0.00007 0.00001 -0.00012 -0.00006 -0.00032 119 4XY 0.00004 -0.00015 -0.00010 -0.00008 0.00018 120 4XZ 0.00005 0.00003 -0.00010 0.00001 -0.00016 121 4YZ 0.00005 -0.00013 -0.00008 -0.00014 0.00014 122 16 O 1S -0.00001 0.00001 -0.00020 0.00007 -0.00015 123 2S -0.00006 -0.00013 0.00045 -0.00003 0.00021 124 2PX -0.00053 0.00058 0.00119 0.00004 0.00072 125 2PY 0.00087 -0.00044 -0.00008 0.00005 -0.00017 126 2PZ 0.00023 -0.00046 0.00096 0.00008 0.00037 127 3S -0.00033 -0.00014 0.00089 -0.00047 0.00138 128 3PX -0.00044 0.00060 0.00082 -0.00007 0.00073 129 3PY 0.00080 -0.00041 -0.00047 0.00016 -0.00032 130 3PZ 0.00024 -0.00039 0.00059 -0.00002 0.00021 131 4XX -0.00001 0.00000 0.00001 0.00002 0.00001 132 4YY -0.00002 0.00000 0.00006 0.00004 -0.00003 133 4ZZ 0.00003 -0.00001 -0.00004 0.00004 -0.00012 134 4XY -0.00001 0.00002 -0.00001 0.00001 -0.00005 135 4XZ 0.00001 0.00000 -0.00007 0.00000 0.00002 136 4YZ 0.00003 -0.00001 -0.00007 -0.00002 -0.00001 137 17 C 1S 0.00004 -0.00009 -0.00027 -0.00017 0.00002 138 2S -0.00030 0.00023 0.00081 0.00035 0.00005 139 2PX -0.00025 0.00028 0.00045 0.00037 0.00001 140 2PY -0.00022 -0.00007 -0.00019 -0.00044 -0.00023 141 2PZ -0.00030 -0.00063 0.00070 -0.00026 0.00008 142 3S -0.00024 0.00031 0.00143 0.00050 0.00003 143 3PX -0.00008 -0.00011 -0.00106 -0.00002 -0.00010 144 3PY 0.00012 0.00009 -0.00008 -0.00016 -0.00018 145 3PZ -0.00014 -0.00076 0.00115 -0.00027 0.00023 146 4XX -0.00001 -0.00007 -0.00009 -0.00002 0.00002 147 4YY 0.00000 -0.00006 -0.00002 0.00001 0.00000 148 4ZZ 0.00002 0.00011 0.00003 0.00002 -0.00003 149 4XY 0.00000 0.00006 0.00005 0.00001 0.00002 150 4XZ -0.00001 -0.00003 -0.00007 -0.00001 -0.00001 151 4YZ 0.00006 0.00010 0.00006 0.00006 -0.00001 152 18 C 1S 0.00009 -0.00136 -0.00107 -0.00100 0.00012 153 2S -0.00085 0.00198 0.00212 0.00273 -0.00082 154 2PX -0.00184 0.00476 0.00317 0.00373 -0.00182 155 2PY 0.00086 -0.00196 -0.00182 -0.00115 0.00079 156 2PZ -0.00209 0.00457 0.00345 0.00555 -0.00126 157 3S -0.00199 0.00209 0.00284 0.00253 -0.00018 158 3PX -0.00091 0.00155 0.00166 0.00116 -0.00226 159 3PY -0.00030 -0.00032 -0.00141 -0.00065 0.00120 160 3PZ -0.00097 0.00128 0.00112 0.00223 0.00021 161 4XX -0.00007 0.00034 0.00003 -0.00014 -0.00019 162 4YY 0.00029 -0.00032 0.00005 -0.00003 0.00007 163 4ZZ -0.00015 -0.00004 -0.00018 -0.00008 0.00028 164 4XY -0.00015 -0.00006 -0.00008 -0.00014 -0.00003 165 4XZ -0.00014 0.00047 0.00008 0.00019 0.00013 166 4YZ -0.00006 0.00000 -0.00011 -0.00013 -0.00004 167 19 H 1S 0.00000 0.00032 0.00035 -0.00003 -0.00127 168 2S 0.00000 0.00065 -0.00029 0.00027 -0.00287 169 20 H 1S -0.00016 0.00014 0.00038 0.00009 -0.00006 170 2S -0.00002 0.00079 -0.00141 0.00009 -0.00035 171 21 H 1S 0.00001 -0.00027 -0.00036 -0.00019 0.00005 172 2S 0.00002 -0.00078 -0.00136 -0.00052 0.00006 173 22 H 1S 0.00005 -0.00124 -0.00109 -0.00176 0.00093 174 2S -0.00037 -0.00161 -0.00238 -0.00209 0.00224 175 23 O 1S 0.00021 0.00043 0.00005 0.00024 0.00018 176 2S -0.00033 -0.00091 -0.00008 -0.00044 -0.00024 177 2PX -0.00080 -0.00178 -0.00039 -0.00086 -0.00029 178 2PY 0.00077 0.00134 0.00048 0.00083 -0.00017 179 2PZ -0.00133 -0.00292 -0.00020 -0.00012 0.00054 180 3S -0.00036 -0.00093 0.00022 -0.00141 -0.00173 181 3PX -0.00054 -0.00122 -0.00039 -0.00090 -0.00064 182 3PY 0.00056 0.00101 0.00082 0.00051 -0.00033 183 3PZ -0.00075 -0.00251 -0.00050 -0.00048 0.00056 184 4XX -0.00006 0.00004 0.00009 0.00016 0.00000 185 4YY 0.00009 0.00004 0.00005 0.00004 0.00007 186 4ZZ 0.00000 -0.00006 -0.00012 -0.00007 0.00010 187 4XY -0.00001 -0.00007 -0.00004 -0.00002 -0.00002 188 4XZ -0.00004 0.00003 -0.00001 0.00008 -0.00002 189 4YZ -0.00008 -0.00007 0.00003 0.00002 0.00000 31 32 33 34 35 31 3 C 1S 2.05401 32 2S -0.06265 0.32541 33 2PX -0.00034 -0.00015 0.33893 34 2PY 0.00293 -0.00477 -0.00068 0.42652 35 2PZ -0.00321 -0.00266 -0.00557 0.00609 0.40321 36 3S -0.16916 0.26089 0.00903 0.01896 0.01574 37 3PX -0.00017 -0.00006 0.23322 0.00086 0.00785 38 3PY -0.00404 0.02293 0.00149 0.13636 -0.01476 39 3PZ 0.00135 0.00882 0.00385 -0.00570 0.13040 40 4XX -0.01087 -0.01584 -0.00023 0.00029 -0.00048 41 4YY -0.01749 -0.00159 -0.00038 -0.01147 0.00422 42 4ZZ -0.01883 0.00061 -0.00024 0.01820 -0.00026 43 4XY 0.00014 -0.00027 -0.01311 -0.00030 -0.00209 44 4XZ 0.00057 -0.00126 -0.00130 -0.00150 -0.00021 45 4YZ -0.00261 0.00502 -0.00220 0.00386 0.01728 46 4 C 1S 0.01229 -0.02407 -0.00378 -0.02725 0.05737 47 2S -0.02036 0.03891 0.00987 0.05967 -0.11571 48 2PX 0.00415 -0.01097 0.05069 -0.01066 0.02133 49 2PY 0.02832 -0.05618 -0.00803 -0.05424 0.11417 50 2PZ -0.06377 0.13462 0.02180 0.13971 -0.25790 51 3S -0.00868 0.02427 -0.00421 0.04294 -0.13379 52 3PX 0.00087 -0.00265 0.02265 -0.00575 0.00615 53 3PY 0.01255 -0.02658 0.00596 -0.01445 0.05292 54 3PZ -0.01475 0.03742 0.00830 0.07193 -0.10684 55 4XX 0.00259 -0.00590 -0.00235 -0.00249 0.00808 56 4YY 0.00129 -0.00254 0.00010 -0.00953 0.00188 57 4ZZ -0.00558 0.01021 0.00200 0.00905 -0.00320 58 4XY -0.00031 0.00067 -0.00436 -0.00019 -0.00097 59 4XZ 0.00074 -0.00146 0.01097 -0.00103 0.00194 60 4YZ 0.00435 -0.00847 -0.00104 0.00345 0.01090 61 5 C 1S -0.00294 0.00494 0.00831 0.00238 -0.00807 62 2S 0.00461 -0.01377 -0.02125 -0.00531 0.02159 63 2PX -0.00572 0.01510 -0.00248 0.00334 -0.02729 64 2PY 0.00105 -0.00385 -0.00268 0.00169 0.00278 65 2PZ 0.01001 -0.02649 -0.00724 -0.01062 0.02879 66 3S 0.01196 -0.01714 -0.06061 -0.00422 0.03285 67 3PX -0.00559 0.01120 0.00053 -0.00566 -0.02956 68 3PY 0.00134 -0.00719 -0.02376 -0.00041 0.01294 69 3PZ 0.00913 -0.01437 0.00651 -0.01037 0.01334 70 4XX 0.00054 -0.00183 -0.00187 0.00013 0.00236 71 4YY 0.00024 -0.00105 -0.00292 -0.00141 0.00268 72 4ZZ -0.00203 0.00391 0.00441 0.00315 -0.00713 73 4XY -0.00015 0.00062 -0.00171 0.00144 -0.00216 74 4XZ 0.00083 -0.00207 -0.00311 -0.00239 0.00599 75 4YZ 0.00031 -0.00095 0.00054 -0.00026 0.00112 76 6 C 1S -0.00194 0.00363 0.01481 -0.00140 -0.00406 77 2S 0.00366 -0.00568 -0.03414 0.00376 0.00605 78 2PX -0.00408 0.00537 0.04378 -0.00933 -0.00481 79 2PY 0.00385 -0.00829 0.00898 -0.00815 0.01888 80 2PZ 0.00278 -0.00579 -0.04286 0.00933 0.00231 81 3S 0.00652 -0.01553 -0.08039 0.00760 0.02199 82 3PX -0.00292 0.00408 0.02649 -0.01253 -0.00091 83 3PY 0.00236 -0.00750 0.02317 -0.00413 0.01808 84 3PZ -0.00010 -0.00173 -0.01400 0.00051 0.00483 85 4XX 0.00023 -0.00031 -0.00177 0.00173 -0.00028 86 4YY -0.00020 0.00033 -0.00226 -0.00137 0.00033 87 4ZZ -0.00017 0.00013 0.00469 0.00068 -0.00048 88 4XY -0.00019 0.00074 -0.00082 -0.00070 -0.00053 89 4XZ -0.00032 0.00063 -0.00076 -0.00110 -0.00009 90 4YZ 0.00006 -0.00051 0.00168 -0.00083 0.00078 91 7 H 1S -0.00771 0.01679 0.00115 -0.02967 -0.00132 92 2S -0.00989 0.02201 0.00013 -0.05409 -0.01045 93 8 H 1S 0.01298 -0.02619 0.00051 0.04249 -0.02042 94 2S 0.01528 -0.02532 0.00205 0.07996 -0.05374 95 9 H 1S -0.06212 0.11653 -0.01624 0.15011 0.21550 96 2S -0.01589 0.03021 -0.01451 0.12931 0.19513 97 10 H 1S 0.00923 -0.01872 -0.00138 -0.03348 0.02120 98 2S 0.00950 -0.01897 -0.00491 -0.06096 0.03590 99 11 H 1S -0.00783 0.01844 0.00570 0.01329 -0.02894 100 2S -0.01065 0.02761 0.03783 0.01924 -0.05635 101 12 H 1S -0.00059 0.00076 -0.00522 0.00295 -0.00416 102 2S -0.00095 0.00157 0.01948 0.00843 -0.00587 103 13 H 1S -0.00020 -0.00011 0.02175 -0.00123 0.00026 104 2S -0.00051 -0.00147 0.05072 -0.00227 0.00546 105 14 H 1S 0.00342 -0.00921 -0.01659 -0.00395 0.01151 106 2S 0.00368 -0.00887 0.00153 0.00204 0.02056 107 15 C 1S -0.00271 0.00418 -0.00428 0.00185 -0.00797 108 2S 0.00444 -0.01394 0.01294 -0.00499 0.02608 109 2PX 0.00716 -0.01633 0.00360 -0.00481 0.03112 110 2PY 0.00043 -0.00374 -0.00079 0.00431 0.00079 111 2PZ 0.01026 -0.02620 -0.00309 -0.00996 0.03378 112 3S 0.01131 -0.00891 0.03941 -0.00155 0.02608 113 3PX 0.00526 -0.01571 0.01670 0.00537 0.04007 114 3PY 0.00139 -0.00780 0.01129 -0.00060 0.01842 115 3PZ 0.00931 -0.00988 -0.00045 -0.00694 0.00494 116 4XX 0.00065 -0.00156 0.00152 -0.00038 0.00356 117 4YY 0.00022 -0.00110 0.00263 -0.00166 0.00339 118 4ZZ -0.00226 0.00383 -0.00322 0.00375 -0.00911 119 4XY 0.00028 -0.00078 -0.00129 -0.00140 0.00224 120 4XZ -0.00037 0.00133 -0.00184 0.00197 -0.00397 121 4YZ 0.00029 -0.00089 -0.00088 -0.00066 0.00117 122 16 O 1S -0.00049 0.00173 -0.00323 0.00089 -0.00292 123 2S 0.00147 -0.00255 0.00694 -0.00376 0.00310 124 2PX 0.00258 -0.01443 0.01839 -0.00376 0.01363 125 2PY -0.00115 0.00214 -0.00157 -0.00301 -0.00365 126 2PZ -0.00136 -0.01334 0.01340 -0.00253 -0.00008 127 3S -0.00028 -0.01124 0.02130 0.00279 0.02804 128 3PX 0.00078 -0.01128 0.01259 0.00043 0.01409 129 3PY -0.00085 0.00369 -0.01084 -0.00268 -0.00844 130 3PZ -0.00190 -0.00751 0.00764 -0.00196 -0.00282 131 4XX 0.00017 -0.00026 -0.00028 -0.00086 0.00011 132 4YY 0.00006 0.00044 0.00125 -0.00082 -0.00064 133 4ZZ -0.00028 0.00154 -0.00130 -0.00001 -0.00294 134 4XY -0.00012 0.00072 -0.00051 0.00031 -0.00098 135 4XZ -0.00010 -0.00018 -0.00161 -0.00001 0.00032 136 4YZ 0.00004 0.00070 -0.00103 -0.00002 -0.00003 137 17 C 1S -0.00042 0.00109 -0.00580 -0.00115 0.00047 138 2S 0.00047 -0.00270 0.01630 0.00327 -0.00167 139 2PX 0.00010 -0.00213 0.00836 0.00350 -0.00358 140 2PY -0.00028 -0.00094 -0.00268 0.00048 -0.00200 141 2PZ 0.00265 -0.00612 0.02285 0.00051 0.00035 142 3S 0.00157 -0.00091 0.02809 0.00084 -0.00452 143 3PX 0.00163 0.00022 -0.02596 -0.00127 -0.00195 144 3PY -0.00084 0.00119 -0.00098 0.00135 -0.00242 145 3PZ 0.00050 -0.00288 0.03105 -0.00265 -0.00123 146 4XX -0.00038 0.00005 -0.00205 -0.00048 0.00030 147 4YY -0.00013 0.00015 -0.00061 0.00003 -0.00041 148 4ZZ 0.00022 0.00004 0.00086 0.00029 -0.00030 149 4XY 0.00003 -0.00048 0.00048 -0.00006 0.00031 150 4XZ -0.00031 0.00023 -0.00166 -0.00003 -0.00031 151 4YZ -0.00007 -0.00031 0.00078 0.00000 -0.00009 152 18 C 1S -0.00181 0.00395 -0.01256 -0.00135 -0.00608 153 2S 0.00385 -0.00561 0.03328 0.00431 0.01002 154 2PX 0.00327 -0.00476 0.03937 0.01028 0.00712 155 2PY 0.00412 -0.00771 -0.01006 -0.01020 0.01867 156 2PZ 0.00384 -0.00585 0.04478 0.01078 0.00947 157 3S 0.00580 -0.01863 0.05051 0.00343 0.03971 158 3PX 0.00213 -0.00191 0.02638 0.01530 -0.00061 159 3PY 0.00253 -0.00779 -0.01784 -0.00473 0.01560 160 3PZ -0.00003 -0.00453 0.01331 -0.00001 0.01248 161 4XX 0.00015 -0.00005 0.00100 0.00115 -0.00012 162 4YY -0.00014 0.00030 0.00223 -0.00162 0.00104 163 4ZZ -0.00007 -0.00003 -0.00413 0.00124 -0.00123 164 4XY 0.00029 -0.00071 -0.00104 0.00049 0.00054 165 4XZ 0.00043 -0.00083 0.00037 0.00147 0.00015 166 4YZ 0.00010 -0.00071 -0.00176 -0.00042 0.00068 167 19 H 1S -0.00726 0.01532 0.00179 0.01303 -0.02934 168 2S -0.00994 0.02389 -0.01574 0.01942 -0.06158 169 20 H 1S 0.00144 -0.00316 0.01136 0.00175 -0.00004 170 2S 0.00320 -0.00227 -0.03075 0.00569 0.00383 171 21 H 1S -0.00061 0.00071 -0.00826 -0.00187 0.00170 172 2S -0.00049 0.00079 -0.02955 -0.00480 0.00134 173 22 H 1S -0.00069 -0.00036 -0.01887 -0.00004 -0.00311 174 2S -0.00107 -0.00211 -0.04360 -0.00052 -0.00059 175 23 O 1S 0.00024 -0.00018 -0.00130 -0.00036 0.00030 176 2S -0.00029 0.00076 0.00171 -0.00155 -0.00068 177 2PX -0.00098 0.00235 -0.00016 0.00203 -0.00244 178 2PY -0.00068 0.00094 0.00632 0.00419 -0.00427 179 2PZ -0.00118 0.00335 0.00138 0.00048 0.00065 180 3S -0.00210 0.00117 0.01484 0.01054 -0.00592 181 3PX -0.00074 0.00243 -0.00160 0.00469 -0.00463 182 3PY -0.00158 0.00102 0.01508 0.00497 -0.00308 183 3PZ -0.00181 0.00344 -0.00444 -0.00085 -0.00037 184 4XX 0.00027 0.00021 0.00073 -0.00051 -0.00009 185 4YY -0.00001 0.00026 0.00117 -0.00096 0.00009 186 4ZZ 0.00019 0.00019 -0.00245 -0.00099 -0.00035 187 4XY 0.00003 -0.00011 -0.00007 -0.00006 0.00021 188 4XZ 0.00002 0.00007 -0.00087 0.00014 -0.00010 189 4YZ -0.00014 0.00003 0.00066 0.00024 -0.00011 36 37 38 39 40 36 3S 0.26067 37 3PX 0.00486 0.16356 38 3PY 0.01440 0.00118 0.05538 39 3PZ -0.00227 0.00762 -0.00568 0.05078 40 4XX -0.01175 -0.00028 -0.00111 -0.00055 0.00091 41 4YY -0.00237 -0.00013 -0.00291 0.00136 0.00013 42 4ZZ 0.00248 0.00008 0.00491 0.00004 0.00008 43 4XY -0.00044 -0.00945 -0.00017 -0.00105 0.00005 44 4XZ -0.00139 -0.00023 -0.00039 0.00007 0.00003 45 4YZ 0.00690 -0.00092 0.00034 0.00474 -0.00031 46 4 C 1S 0.01870 -0.00074 -0.00696 -0.00129 0.00131 47 2S 0.00331 0.00413 0.01142 -0.02310 -0.00272 48 2PX 0.00874 0.01045 -0.01081 -0.00262 0.00157 49 2PY -0.08896 -0.00432 0.00249 0.04015 0.00211 50 2PZ 0.09973 0.00439 0.08257 -0.08393 -0.00499 51 3S -0.04647 0.00150 0.00990 -0.01124 -0.00202 52 3PX 0.00545 0.00629 -0.00500 -0.00245 0.00059 53 3PY -0.01531 0.00219 -0.00258 0.00838 0.00106 54 3PZ 0.02864 -0.00124 0.03676 -0.03587 -0.00105 55 4XX -0.00216 -0.00155 -0.00284 0.00205 0.00032 56 4YY -0.00655 0.00002 -0.00189 0.00169 0.00009 57 4ZZ 0.01143 0.00145 0.00424 -0.00202 -0.00044 58 4XY -0.00002 -0.00228 0.00006 -0.00007 -0.00006 59 4XZ -0.00130 0.00853 -0.00050 0.00120 0.00003 60 4YZ -0.00687 -0.00032 -0.00048 0.00366 0.00036 61 5 C 1S 0.00897 0.00937 0.00168 -0.00732 -0.00084 62 2S -0.00859 -0.02046 -0.00900 0.00955 0.00114 63 2PX -0.00460 0.01116 0.02113 -0.00153 -0.00014 64 2PY 0.00781 -0.00675 0.00178 -0.00716 -0.00004 65 2PZ -0.03425 -0.01378 -0.02837 0.02314 0.00235 66 3S 0.01195 -0.05228 -0.01812 0.00564 0.00164 67 3PX -0.00859 0.00802 0.00901 -0.00162 -0.00033 68 3PY -0.00685 -0.01964 0.00287 0.00048 0.00024 69 3PZ -0.01005 -0.00118 -0.01439 0.00695 0.00123 70 4XX -0.00175 -0.00107 -0.00158 0.00140 0.00008 71 4YY -0.00237 -0.00187 0.00000 0.00116 0.00006 72 4ZZ 0.00447 0.00299 0.00275 -0.00324 -0.00020 73 4XY -0.00060 -0.00108 0.00120 -0.00008 0.00002 74 4XZ -0.00222 -0.00148 -0.00069 0.00228 0.00012 75 4YZ -0.00129 0.00022 -0.00120 0.00094 0.00007 76 6 C 1S 0.00526 0.01136 -0.00113 -0.00163 -0.00038 77 2S -0.01677 -0.02582 0.00578 0.00523 0.00072 78 2PX 0.05033 0.03861 -0.01650 -0.01975 -0.00053 79 2PY -0.01875 0.00917 -0.00513 0.01377 0.00045 80 2PZ -0.01872 -0.03646 0.01765 0.00043 0.00065 81 3S -0.03920 -0.05950 0.01292 0.01010 0.00126 82 3PX 0.02650 0.02247 -0.01120 -0.00863 -0.00042 83 3PY -0.01532 0.01882 0.00037 0.00987 0.00021 84 3PZ -0.00738 -0.01224 0.00670 0.00121 0.00024 85 4XX -0.00116 -0.00129 0.00182 -0.00006 0.00003 86 4YY 0.00101 -0.00162 -0.00134 0.00040 0.00003 87 4ZZ 0.00167 0.00354 -0.00048 -0.00093 -0.00008 88 4XY -0.00049 -0.00043 0.00024 0.00069 0.00000 89 4XZ 0.00175 -0.00033 -0.00060 -0.00038 0.00001 90 4YZ -0.00086 0.00118 -0.00114 0.00074 0.00004 91 7 H 1S 0.05161 0.00096 -0.03057 0.00027 -0.00014 92 2S 0.04664 0.00008 -0.03876 0.00015 -0.00033 93 8 H 1S -0.04548 -0.00099 0.02115 -0.00327 0.00113 94 2S -0.04182 -0.00080 0.03565 -0.01227 0.00162 95 9 H 1S 0.11618 -0.00415 0.04550 0.06872 -0.00591 96 2S 0.04691 -0.00342 0.02992 0.05810 -0.00212 97 10 H 1S -0.06012 -0.00120 0.00075 0.01703 0.00027 98 2S -0.05736 -0.00374 -0.00577 0.02143 0.00059 99 11 H 1S 0.02649 0.00515 0.02077 -0.01921 -0.00130 100 2S 0.03464 0.02663 0.02658 -0.02920 -0.00169 101 12 H 1S 0.01732 -0.00325 0.00234 -0.01155 0.00008 102 2S 0.01734 0.01456 0.00468 -0.01053 -0.00008 103 13 H 1S 0.00878 0.01774 -0.00958 -0.00145 -0.00021 104 2S 0.01188 0.03833 -0.01244 -0.00102 -0.00041 105 14 H 1S -0.01797 -0.00978 -0.00279 0.01223 0.00114 106 2S -0.01880 0.00599 -0.00072 0.01560 0.00076 107 15 C 1S 0.00420 -0.00669 0.00074 -0.00501 -0.00054 108 2S -0.00214 0.01685 -0.00961 0.00881 0.00047 109 2PX -0.01423 0.01417 -0.01342 0.01689 -0.00059 110 2PY 0.01737 0.00581 0.00545 -0.01138 -0.00054 111 2PZ -0.03857 0.01077 -0.02929 0.02889 0.00039 112 3S 0.01763 0.03566 -0.01619 0.00621 0.00056 113 3PX 0.00673 0.01395 -0.00712 0.00711 0.00023 114 3PY -0.00745 0.01113 0.00506 0.00457 -0.00002 115 3PZ -0.01067 0.00405 -0.01098 0.00585 0.00021 116 4XX -0.00331 0.00154 -0.00156 0.00261 0.00005 117 4YY -0.00330 0.00156 0.00016 0.00202 0.00007 118 4ZZ 0.00672 -0.00305 0.00258 -0.00522 -0.00015 119 4XY 0.00007 -0.00051 -0.00109 0.00025 -0.00002 120 4XZ -0.00252 -0.00017 0.00058 0.00068 -0.00013 121 4YZ -0.00137 -0.00063 -0.00125 0.00094 0.00001 122 16 O 1S 0.00579 -0.00077 0.00004 -0.00463 -0.00009 123 2S -0.01165 0.00195 -0.00050 0.00867 0.00024 124 2PX 0.03181 0.00251 -0.01090 -0.01572 0.00147 125 2PY -0.01623 -0.00769 0.00752 0.00939 0.00000 126 2PZ 0.07661 -0.01225 -0.01211 -0.04213 0.00063 127 3S -0.02221 0.00885 -0.00030 0.01984 0.00051 128 3PX 0.02775 0.00002 -0.00687 -0.01296 0.00097 129 3PY -0.00760 -0.01233 0.00503 0.00353 -0.00007 130 3PZ 0.05489 -0.01095 -0.00718 -0.03090 0.00044 131 4XX 0.00055 0.00004 -0.00064 -0.00023 0.00000 132 4YY 0.00064 0.00133 -0.00045 -0.00049 -0.00003 133 4ZZ 0.00131 -0.00107 0.00070 -0.00121 -0.00005 134 4XY -0.00107 0.00002 0.00080 0.00037 -0.00009 135 4XZ 0.00079 -0.00122 -0.00053 -0.00029 -0.00001 136 4YZ -0.00291 -0.00002 0.00047 0.00161 -0.00004 137 17 C 1S -0.00036 -0.00432 0.00033 0.00069 -0.00030 138 2S 0.00565 0.01183 0.00023 -0.00398 0.00018 139 2PX 0.00911 0.00687 0.00261 -0.00511 0.00033 140 2PY 0.01585 -0.00280 -0.00400 -0.00944 -0.00004 141 2PZ -0.01207 0.01490 -0.00048 0.00627 0.00132 142 3S 0.00573 0.02163 0.00049 -0.00376 0.00010 143 3PX 0.00636 -0.01843 0.00008 -0.00439 0.00012 144 3PY 0.00913 -0.00213 0.00110 -0.00507 -0.00009 145 3PZ 0.00145 0.01905 -0.00154 -0.00134 0.00051 146 4XX 0.00156 -0.00185 -0.00045 -0.00104 0.00000 147 4YY 0.00068 -0.00069 0.00010 -0.00043 -0.00006 148 4ZZ -0.00247 0.00126 0.00028 0.00148 0.00005 149 4XY 0.00267 -0.00021 -0.00093 -0.00117 0.00004 150 4XZ 0.00016 -0.00130 -0.00003 -0.00019 -0.00001 151 4YZ 0.00201 -0.00027 -0.00002 -0.00097 0.00003 152 18 C 1S 0.00499 -0.00939 -0.00087 -0.00405 -0.00014 153 2S -0.01767 0.02431 0.00734 0.00992 0.00049 154 2PX -0.02656 0.03208 0.01496 0.01446 0.00028 155 2PY -0.02714 -0.01120 -0.00610 0.01579 0.00071 156 2PZ -0.02455 0.03723 0.02032 0.00886 0.00044 157 3S -0.03953 0.03715 0.01286 0.02226 0.00095 158 3PX -0.01517 0.02020 0.01249 0.00573 0.00016 159 3PY -0.02152 -0.01502 0.00103 0.00968 0.00041 160 3PZ -0.00743 0.01282 0.00511 0.00441 0.00021 161 4XX -0.00043 0.00035 0.00153 -0.00005 0.00001 162 4YY 0.00096 0.00165 -0.00173 0.00082 0.00003 163 4ZZ 0.00130 -0.00284 -0.00003 -0.00154 -0.00007 164 4XY -0.00085 -0.00054 -0.00024 -0.00003 -0.00003 165 4XZ -0.00141 0.00040 0.00081 0.00046 0.00002 166 4YZ -0.00120 -0.00103 -0.00087 0.00065 0.00000 167 19 H 1S 0.03764 -0.00326 0.01886 -0.02642 -0.00042 168 2S 0.04494 -0.01890 0.02421 -0.03923 -0.00070 169 20 H 1S -0.01060 0.00959 0.00053 0.00619 0.00080 170 2S -0.02069 -0.01763 0.00223 0.01228 0.00065 171 21 H 1S 0.00369 -0.00759 -0.00225 -0.00292 -0.00023 172 2S 0.00828 -0.02479 -0.00351 -0.00648 -0.00014 173 22 H 1S 0.00980 -0.01375 -0.00786 -0.00473 -0.00028 174 2S 0.01218 -0.02985 -0.01087 -0.00746 -0.00043 175 23 O 1S -0.00246 -0.00015 0.00027 0.00227 0.00012 176 2S 0.00761 -0.00039 -0.00152 -0.00598 -0.00049 177 2PX -0.00005 0.00202 0.00545 -0.00529 0.00004 178 2PY 0.00388 0.00303 0.01018 -0.00195 -0.00004 179 2PZ -0.02022 0.00595 0.00627 0.00579 -0.00020 180 3S 0.00431 0.00551 0.00315 -0.00605 -0.00042 181 3PX -0.00446 0.00061 0.00541 -0.00219 -0.00002 182 3PY 0.00480 0.00896 0.00758 -0.00172 -0.00001 183 3PZ -0.01085 -0.00018 0.00285 0.00238 -0.00024 184 4XX 0.00019 0.00072 0.00011 -0.00021 -0.00002 185 4YY 0.00097 0.00083 -0.00006 -0.00014 -0.00002 186 4ZZ 0.00003 -0.00151 -0.00062 0.00001 -0.00001 187 4XY -0.00083 -0.00009 0.00032 0.00022 0.00003 188 4XZ -0.00044 -0.00044 0.00041 0.00001 0.00000 189 4YZ -0.00054 0.00067 0.00040 0.00004 0.00000 41 42 43 44 45 41 4YY 0.00087 42 4ZZ -0.00052 0.00126 43 4XY 0.00000 -0.00002 0.00068 44 4XZ 0.00006 -0.00006 -0.00012 0.00030 45 4YZ -0.00003 0.00021 -0.00006 -0.00005 0.00167 46 4 C 1S 0.00115 -0.00453 -0.00035 0.00042 0.00436 47 2S -0.00281 0.00878 0.00061 -0.00098 -0.00804 48 2PX 0.00005 -0.00157 0.00480 -0.00985 0.00103 49 2PY 0.01111 -0.00903 0.00008 0.00098 -0.00343 50 2PZ -0.00411 0.00143 0.00098 -0.00112 -0.01047 51 3S -0.00213 0.00877 0.00024 0.00029 -0.00975 52 3PX 0.00013 -0.00058 0.00230 -0.00403 0.00019 53 3PY 0.00403 -0.00360 0.00008 -0.00012 -0.00112 54 3PZ -0.00219 0.00065 0.00075 -0.00079 -0.00523 55 4XX -0.00016 0.00000 0.00005 0.00002 0.00049 56 4YY 0.00077 -0.00073 0.00002 0.00006 -0.00041 57 4ZZ -0.00040 0.00034 -0.00010 -0.00004 0.00025 58 4XY 0.00000 0.00005 0.00002 0.00033 0.00001 59 4XZ 0.00002 0.00002 -0.00065 0.00028 -0.00001 60 4YZ -0.00001 0.00025 -0.00003 0.00002 0.00034 61 5 C 1S 0.00030 -0.00076 -0.00094 0.00098 -0.00037 62 2S -0.00107 0.00090 0.00177 -0.00229 0.00101 63 2PX 0.00177 -0.00442 -0.00351 0.00614 -0.00189 64 2PY -0.00068 0.00131 0.00180 -0.00098 0.00112 65 2PZ -0.00213 0.00199 0.00279 -0.00454 0.00139 66 3S -0.00246 0.00074 0.00399 -0.00336 0.00185 67 3PX 0.00096 -0.00179 -0.00200 0.00339 -0.00193 68 3PY 0.00031 0.00011 0.00167 -0.00055 0.00133 69 3PZ -0.00093 0.00016 0.00112 -0.00230 0.00046 70 4XX -0.00018 0.00035 0.00007 0.00000 0.00016 71 4YY 0.00028 -0.00025 0.00005 0.00005 -0.00005 72 4ZZ -0.00005 -0.00002 -0.00017 0.00011 -0.00025 73 4XY -0.00014 -0.00003 -0.00009 0.00015 0.00003 74 4XZ 0.00016 -0.00025 -0.00005 0.00024 0.00024 75 4YZ 0.00002 0.00001 0.00011 -0.00014 0.00000 76 6 C 1S -0.00017 0.00011 -0.00026 0.00017 0.00010 77 2S 0.00036 -0.00018 0.00072 -0.00024 -0.00066 78 2PX -0.00002 0.00026 0.00013 0.00034 0.00077 79 2PY 0.00128 -0.00163 -0.00125 -0.00004 0.00018 80 2PZ -0.00053 0.00014 0.00027 -0.00069 -0.00099 81 3S 0.00188 -0.00141 0.00246 -0.00049 -0.00128 82 3PX 0.00009 0.00007 0.00003 0.00009 0.00108 83 3PY 0.00156 -0.00141 -0.00165 0.00046 0.00031 84 3PZ -0.00016 -0.00007 -0.00038 -0.00023 -0.00032 85 4XX -0.00005 0.00006 0.00009 0.00002 -0.00009 86 4YY -0.00007 -0.00003 0.00010 -0.00005 -0.00010 87 4ZZ 0.00007 0.00003 -0.00016 0.00005 0.00026 88 4XY 0.00005 -0.00017 -0.00012 0.00017 -0.00019 89 4XZ -0.00007 0.00001 0.00014 -0.00001 -0.00022 90 4YZ -0.00003 0.00005 0.00005 -0.00010 0.00011 91 7 H 1S -0.00110 -0.00086 0.00012 0.00003 -0.00192 92 2S -0.00096 -0.00132 0.00031 -0.00005 -0.00247 93 8 H 1S 0.00142 0.00146 0.00069 -0.00006 -0.00932 94 2S -0.00156 0.00314 0.00068 -0.00012 -0.00963 95 9 H 1S -0.00228 0.00728 -0.00092 -0.00111 0.01424 96 2S -0.00188 0.00645 -0.00082 -0.00076 0.01328 97 10 H 1S 0.00674 -0.00368 0.00025 0.00042 -0.00567 98 2S 0.00694 -0.00599 0.00019 0.00060 -0.00337 99 11 H 1S 0.00032 -0.00055 -0.00104 0.00171 -0.00103 100 2S 0.00007 -0.00078 -0.00222 0.00174 -0.00245 101 12 H 1S -0.00044 0.00067 0.00095 -0.00031 -0.00041 102 2S -0.00072 0.00102 0.00019 -0.00024 -0.00073 103 13 H 1S 0.00023 0.00041 0.00001 0.00013 0.00129 104 2S 0.00020 0.00055 -0.00140 0.00007 0.00262 105 14 H 1S -0.00047 -0.00067 -0.00002 0.00099 0.00067 106 2S -0.00032 -0.00012 -0.00133 0.00178 0.00124 107 15 C 1S 0.00009 -0.00136 0.00107 -0.00100 -0.00012 108 2S -0.00085 0.00198 -0.00213 0.00273 0.00082 109 2PX -0.00184 0.00476 -0.00317 0.00373 0.00181 110 2PY -0.00086 0.00196 -0.00182 0.00115 0.00079 111 2PZ -0.00209 0.00457 -0.00345 0.00555 0.00126 112 3S -0.00199 0.00209 -0.00284 0.00253 0.00018 113 3PX -0.00091 0.00155 -0.00166 0.00116 0.00225 114 3PY 0.00030 0.00032 -0.00141 0.00065 0.00120 115 3PZ -0.00097 0.00128 -0.00113 0.00223 -0.00021 116 4XX -0.00007 0.00034 -0.00003 -0.00014 0.00019 117 4YY 0.00029 -0.00032 -0.00005 -0.00003 -0.00007 118 4ZZ -0.00015 -0.00004 0.00018 -0.00008 -0.00028 119 4XY 0.00015 0.00006 -0.00008 0.00014 -0.00003 120 4XZ -0.00014 0.00047 -0.00008 0.00019 -0.00013 121 4YZ 0.00006 0.00000 -0.00011 0.00013 -0.00004 122 16 O 1S 0.00021 0.00043 -0.00005 0.00024 -0.00018 123 2S -0.00033 -0.00091 0.00008 -0.00044 0.00024 124 2PX -0.00080 -0.00178 0.00039 -0.00086 0.00029 125 2PY -0.00077 -0.00134 0.00048 -0.00083 -0.00017 126 2PZ -0.00133 -0.00292 0.00020 -0.00012 -0.00054 127 3S -0.00036 -0.00093 -0.00022 -0.00141 0.00173 128 3PX -0.00054 -0.00122 0.00039 -0.00090 0.00064 129 3PY -0.00056 -0.00101 0.00082 -0.00051 -0.00033 130 3PZ -0.00075 -0.00251 0.00050 -0.00048 -0.00056 131 4XX -0.00006 0.00004 -0.00009 0.00016 0.00000 132 4YY 0.00009 0.00004 -0.00005 0.00004 -0.00007 133 4ZZ 0.00000 -0.00006 0.00012 -0.00007 -0.00010 134 4XY 0.00001 0.00007 -0.00004 0.00002 -0.00002 135 4XZ -0.00004 0.00003 0.00001 0.00008 0.00002 136 4YZ 0.00008 0.00007 0.00003 -0.00002 0.00000 137 17 C 1S 0.00004 -0.00009 0.00027 -0.00017 -0.00002 138 2S -0.00030 0.00023 -0.00081 0.00035 -0.00005 139 2PX -0.00025 0.00028 -0.00045 0.00037 -0.00001 140 2PY 0.00022 0.00007 -0.00019 0.00044 -0.00023 141 2PZ -0.00030 -0.00063 -0.00070 -0.00026 -0.00008 142 3S -0.00024 0.00031 -0.00143 0.00050 -0.00003 143 3PX -0.00008 -0.00011 0.00106 -0.00002 0.00010 144 3PY -0.00012 -0.00009 -0.00008 0.00016 -0.00018 145 3PZ -0.00014 -0.00076 -0.00115 -0.00027 -0.00023 146 4XX -0.00001 -0.00007 0.00009 -0.00002 -0.00002 147 4YY 0.00000 -0.00006 0.00002 0.00001 0.00000 148 4ZZ 0.00002 0.00011 -0.00003 0.00002 0.00003 149 4XY 0.00000 -0.00006 0.00005 -0.00001 0.00002 150 4XZ -0.00001 -0.00003 0.00007 -0.00001 0.00001 151 4YZ -0.00006 -0.00010 0.00006 -0.00006 -0.00001 152 18 C 1S -0.00003 0.00025 0.00010 -0.00018 0.00008 153 2S 0.00027 -0.00032 -0.00039 0.00009 -0.00090 154 2PX 0.00000 0.00030 -0.00029 0.00052 -0.00091 155 2PY 0.00148 -0.00186 0.00094 0.00018 0.00031 156 2PZ -0.00029 0.00053 0.00011 0.00055 -0.00121 157 3S 0.00178 -0.00161 -0.00163 0.00082 -0.00060 158 3PX -0.00037 0.00038 -0.00088 0.00032 -0.00161 159 3PY 0.00148 -0.00157 0.00092 -0.00007 0.00072 160 3PZ -0.00004 0.00015 -0.00011 0.00067 0.00028 161 4XX -0.00007 0.00007 -0.00008 -0.00002 -0.00014 162 4YY -0.00003 -0.00003 -0.00009 0.00006 -0.00012 163 4ZZ 0.00007 0.00001 0.00012 -0.00006 0.00032 164 4XY -0.00004 0.00015 -0.00010 0.00008 0.00018 165 4XZ 0.00005 0.00003 0.00010 0.00001 0.00016 166 4YZ -0.00005 0.00013 -0.00008 0.00014 0.00014 167 19 H 1S 0.00005 -0.00124 0.00109 -0.00176 -0.00093 168 2S -0.00037 -0.00161 0.00238 -0.00209 -0.00224 169 20 H 1S -0.00016 0.00014 -0.00038 0.00009 0.00006 170 2S -0.00002 0.00079 0.00141 0.00009 0.00035 171 21 H 1S 0.00001 -0.00027 0.00036 -0.00019 -0.00005 172 2S 0.00002 -0.00078 0.00136 -0.00052 -0.00006 173 22 H 1S 0.00000 0.00032 -0.00035 -0.00003 0.00127 174 2S 0.00000 0.00065 0.00029 0.00027 0.00287 175 23 O 1S -0.00001 0.00001 0.00020 0.00007 0.00015 176 2S -0.00006 -0.00013 -0.00045 -0.00003 -0.00021 177 2PX -0.00053 0.00058 -0.00119 0.00004 -0.00072 178 2PY -0.00087 0.00044 -0.00008 -0.00005 -0.00017 179 2PZ 0.00023 -0.00046 -0.00096 0.00008 -0.00037 180 3S -0.00033 -0.00014 -0.00089 -0.00047 -0.00138 181 3PX -0.00044 0.00060 -0.00082 -0.00007 -0.00073 182 3PY -0.00080 0.00041 -0.00047 -0.00016 -0.00032 183 3PZ 0.00024 -0.00039 -0.00059 -0.00002 -0.00021 184 4XX -0.00001 0.00000 -0.00001 0.00002 -0.00001 185 4YY -0.00002 0.00000 -0.00006 0.00004 0.00003 186 4ZZ 0.00003 -0.00001 0.00004 0.00004 0.00012 187 4XY 0.00001 -0.00002 -0.00001 -0.00001 -0.00005 188 4XZ 0.00001 0.00000 0.00007 0.00000 -0.00002 189 4YZ -0.00003 0.00001 -0.00007 0.00002 -0.00001 46 47 48 49 50 46 4 C 1S 2.05297 47 2S -0.05118 0.30955 48 2PX 0.00238 0.00076 0.38625 49 2PY -0.00475 0.00177 0.00001 0.41093 50 2PZ 0.00030 -0.00056 0.00078 -0.00039 0.38916 51 3S -0.21887 0.29790 -0.05696 -0.00546 -0.00350 52 3PX -0.00066 0.00659 0.16301 0.00385 0.00234 53 3PY 0.01886 -0.00322 0.02453 0.16094 -0.00190 54 3PZ 0.00488 -0.00839 0.01704 -0.00081 0.16833 55 4XX -0.01365 -0.00740 0.00171 -0.00844 -0.01130 56 4YY -0.01744 0.00096 0.00022 0.02305 0.00108 57 4ZZ -0.01388 -0.00649 -0.00154 -0.01059 0.01051 58 4XY -0.00005 -0.00024 -0.01046 -0.00093 -0.00017 59 4XZ -0.00004 0.00002 -0.01228 -0.00012 -0.00316 60 4YZ -0.00007 0.00029 0.00017 0.00149 -0.01234 61 5 C 1S 0.00983 -0.01677 -0.05116 0.02174 0.02634 62 2S -0.01889 0.02710 0.09973 -0.03998 -0.05440 63 2PX 0.05075 -0.10779 -0.22419 0.08678 0.11784 64 2PY -0.01727 0.03803 0.09290 -0.02435 -0.04760 65 2PZ -0.02572 0.05400 0.12022 -0.04527 -0.05374 66 3S 0.01880 -0.00032 0.14167 -0.07642 -0.05987 67 3PX 0.00580 -0.02974 -0.12688 0.04043 0.05704 68 3PY -0.00392 0.00634 0.04894 0.00466 -0.02535 69 3PZ -0.00209 0.01231 0.06713 -0.01872 -0.02020 70 4XX -0.00361 0.00668 -0.00116 -0.00566 -0.00858 71 4YY 0.00090 -0.00251 -0.00352 0.00941 0.00180 72 4ZZ 0.00054 -0.00160 -0.00111 -0.00046 0.00937 73 4XY 0.00311 -0.00578 -0.00649 -0.00443 0.00418 74 4XZ 0.00335 -0.00682 -0.00818 0.00376 -0.00307 75 4YZ -0.00156 0.00283 0.00430 0.00246 -0.00068 76 6 C 1S -0.00208 0.00510 0.00380 -0.00993 -0.00364 77 2S 0.00475 -0.00992 -0.01258 0.01840 0.00986 78 2PX -0.00401 0.01731 0.01257 -0.00997 -0.01240 79 2PY 0.00800 -0.02441 -0.03269 0.03555 0.01394 80 2PZ 0.00169 -0.00840 -0.00628 0.00431 0.00486 81 3S -0.00137 -0.02016 -0.00387 0.08173 0.02190 82 3PX -0.00048 0.01138 0.00992 -0.00977 -0.01516 83 3PY 0.00412 -0.01726 -0.03073 0.04888 0.00992 84 3PZ 0.00033 -0.00500 -0.00705 0.00335 -0.00246 85 4XX 0.00000 -0.00050 -0.00030 0.00043 0.00099 86 4YY -0.00051 0.00068 0.00142 -0.00138 -0.00081 87 4ZZ -0.00021 0.00070 -0.00012 -0.00031 -0.00067 88 4XY 0.00116 -0.00262 -0.00676 0.00364 0.00357 89 4XZ -0.00028 0.00101 0.00111 -0.00075 -0.00025 90 4YZ -0.00062 0.00138 0.00333 -0.00199 -0.00195 91 7 H 1S -0.00268 0.00904 0.00036 -0.00793 -0.00113 92 2S -0.00344 0.01539 0.00442 -0.02232 -0.00649 93 8 H 1S -0.00729 0.01717 -0.00255 -0.01850 0.03754 94 2S -0.01089 0.02137 -0.00651 -0.03313 0.07437 95 9 H 1S 0.01137 -0.02453 0.00241 0.00039 -0.05276 96 2S 0.01490 -0.02506 0.00707 -0.00443 -0.09692 97 10 H 1S -0.05610 0.10573 -0.00381 0.27019 0.00800 98 2S -0.01339 0.02466 -0.00305 0.23867 0.01239 99 11 H 1S 0.00735 -0.01926 -0.01975 0.00083 0.02936 100 2S 0.01074 -0.02313 -0.03344 0.00313 0.06889 101 12 H 1S -0.00283 0.01032 0.01719 -0.00854 -0.00582 102 2S -0.00450 0.01231 0.02112 -0.01771 -0.00481 103 13 H 1S -0.00231 0.00988 0.01297 -0.00803 -0.01077 104 2S -0.00336 0.01151 0.01381 -0.01767 -0.02343 105 14 H 1S 0.00744 -0.02038 -0.03405 -0.00018 -0.00134 106 2S 0.00946 -0.02187 -0.06976 -0.00050 -0.00932 107 15 C 1S 0.01034 -0.02019 0.05102 0.02224 0.03379 108 2S -0.02091 0.03153 -0.10881 -0.04321 -0.07555 109 2PX -0.04312 0.08556 -0.16266 -0.08517 -0.13859 110 2PY -0.02028 0.04299 -0.09856 -0.02737 -0.06572 111 2PZ -0.03938 0.07800 -0.15880 -0.06284 -0.10313 112 3S 0.01726 0.01479 -0.09957 -0.06823 -0.05988 113 3PX 0.00098 0.00951 -0.04122 -0.03501 -0.06692 114 3PY -0.00529 0.00735 -0.04556 0.00669 -0.03586 115 3PZ -0.00304 0.02310 -0.05849 -0.02435 -0.02837 116 4XX -0.00311 0.00578 0.00543 -0.00456 -0.00856 117 4YY 0.00109 -0.00316 0.00366 0.01024 0.00272 118 4ZZ 0.00005 -0.00069 -0.00088 -0.00132 0.01047 119 4XY -0.00292 0.00531 -0.00550 0.00447 -0.00517 120 4XZ -0.00504 0.00918 -0.01096 -0.00563 -0.00310 121 4YZ -0.00195 0.00344 -0.00371 0.00386 -0.00154 122 16 O 1S -0.00205 0.00602 -0.01202 0.00124 0.00029 123 2S 0.00420 -0.01145 0.02594 -0.00301 0.00135 124 2PX 0.01804 -0.03192 0.07269 0.01158 0.02059 125 2PY 0.00523 -0.01365 0.01464 -0.00471 0.01141 126 2PZ 0.01901 -0.02584 0.05309 0.02004 0.02747 127 3S 0.00708 -0.02334 0.06710 -0.00721 -0.01492 128 3PX 0.01311 -0.02570 0.06123 0.00700 0.01023 129 3PY 0.00434 -0.01000 0.00948 -0.00342 0.01400 130 3PZ 0.01698 -0.02530 0.05091 0.02166 0.03115 131 4XX -0.00084 0.00124 -0.00594 -0.00156 -0.00204 132 4YY -0.00072 0.00153 -0.00080 0.00137 0.00009 133 4ZZ 0.00016 0.00001 0.00103 0.00039 0.00313 134 4XY -0.00075 0.00170 -0.00393 -0.00080 -0.00118 135 4XZ -0.00013 0.00075 -0.00173 -0.00026 -0.00051 136 4YZ -0.00045 0.00054 -0.00091 0.00039 0.00001 137 17 C 1S 0.00086 -0.00202 0.00411 0.00060 0.00266 138 2S -0.00191 0.00647 -0.01134 -0.00287 -0.00662 139 2PX -0.00265 0.00743 -0.01068 -0.00200 -0.00826 140 2PY -0.00103 0.00388 -0.01144 0.00476 -0.00143 141 2PZ 0.00193 -0.00556 0.01078 0.00265 0.00410 142 3S -0.00422 0.00732 -0.02372 -0.00625 -0.00804 143 3PX -0.00083 0.00055 0.00008 -0.00011 -0.00359 144 3PY 0.00030 -0.00081 -0.00835 0.00056 0.00189 145 3PZ 0.00340 -0.00686 0.01659 0.00450 0.00852 146 4XX 0.00085 -0.00122 0.00300 0.00059 0.00151 147 4YY 0.00028 -0.00034 -0.00005 0.00025 0.00054 148 4ZZ -0.00083 0.00117 -0.00252 -0.00088 -0.00122 149 4XY 0.00055 -0.00094 0.00273 0.00085 0.00087 150 4XZ 0.00013 -0.00019 -0.00005 -0.00032 0.00040 151 4YZ 0.00077 -0.00136 0.00282 0.00041 0.00145 152 18 C 1S -0.00250 0.00622 -0.00612 -0.01006 -0.00477 153 2S 0.00628 -0.01170 0.01984 0.02015 0.01593 154 2PX 0.00187 -0.00964 0.00129 0.00681 0.00902 155 2PY 0.01030 -0.02767 0.03220 0.03818 0.02183 156 2PZ 0.00355 -0.00990 0.01440 0.00655 0.01083 157 3S -0.00174 -0.02672 0.00698 0.07810 0.01067 158 3PX -0.00055 -0.00417 -0.00647 0.00447 0.01639 159 3PY 0.00496 -0.01896 0.01885 0.04585 0.01156 160 3PZ -0.00094 -0.00725 -0.00463 0.00155 -0.00861 161 4XX -0.00035 0.00000 -0.00131 -0.00027 0.00019 162 4YY -0.00040 0.00047 -0.00088 -0.00094 -0.00086 163 4ZZ -0.00010 0.00047 0.00064 -0.00004 -0.00044 164 4XY -0.00084 0.00169 -0.00454 -0.00347 -0.00377 165 4XZ 0.00021 -0.00101 0.00080 0.00078 0.00062 166 4YZ -0.00104 0.00194 -0.00509 -0.00279 -0.00362 167 19 H 1S 0.01149 -0.02385 0.02467 0.00271 0.03760 168 2S 0.01621 -0.02898 0.05030 0.00351 0.08201 169 20 H 1S -0.00254 0.00342 -0.00692 -0.00233 -0.00548 170 2S -0.00545 0.00713 -0.01370 -0.00492 -0.01259 171 21 H 1S 0.00303 -0.00476 0.01069 0.00195 0.00571 172 2S 0.00611 -0.01070 0.02739 0.00593 0.01109 173 22 H 1S -0.00363 0.01061 -0.01619 -0.00948 -0.01529 174 2S -0.00518 0.01287 -0.02587 -0.02039 -0.03080 175 23 O 1S -0.00016 -0.00071 0.00098 0.00072 -0.00069 176 2S -0.00049 0.00228 -0.00687 -0.00349 -0.00195 177 2PX -0.00165 0.00971 -0.01378 -0.00914 -0.00701 178 2PY -0.00136 0.00487 -0.00630 -0.00940 -0.00643 179 2PZ 0.00266 -0.00142 0.00298 0.00715 0.00666 180 3S 0.00402 -0.00189 0.00510 -0.00181 0.01903 181 3PX -0.00110 0.00853 -0.01015 -0.00905 -0.00174 182 3PY -0.00046 0.00378 -0.00140 -0.00973 -0.00321 183 3PZ 0.00198 0.00010 0.00239 0.00600 0.00467 184 4XX 0.00011 0.00000 -0.00017 -0.00052 -0.00019 185 4YY -0.00027 0.00031 -0.00129 -0.00041 -0.00125 186 4ZZ -0.00046 0.00049 -0.00228 -0.00096 -0.00163 187 4XY 0.00033 -0.00035 0.00093 0.00085 0.00068 188 4XZ 0.00010 -0.00016 0.00047 0.00032 0.00039 189 4YZ -0.00007 0.00037 -0.00079 -0.00052 -0.00038 51 52 53 54 55 51 3S 0.38163 52 3PX -0.02090 0.07566 53 3PY -0.04077 0.01388 0.08385 54 3PZ -0.02362 0.00693 0.00413 0.08323 55 4XX -0.00773 0.00058 -0.00234 -0.00394 0.00139 56 4YY 0.00363 0.00034 0.00801 0.00032 -0.00064 57 4ZZ -0.00659 -0.00080 -0.00342 0.00408 0.00000 58 4XY 0.00135 -0.00371 -0.00126 -0.00039 0.00001 59 4XZ 0.00105 -0.00456 -0.00029 -0.00182 0.00003 60 4YZ 0.00032 -0.00009 0.00068 -0.00427 0.00031 61 5 C 1S 0.00254 -0.00970 0.00807 0.00340 -0.00407 62 2S 0.00629 0.02583 -0.01510 -0.01170 0.00714 63 2PX -0.08028 -0.09267 0.01686 0.04713 0.00256 64 2PY 0.01325 0.05044 -0.00817 -0.02461 0.00584 65 2PZ 0.04845 0.05955 -0.01548 -0.01292 0.00763 66 3S -0.04647 0.03874 -0.01497 -0.00446 0.00902 67 3PX -0.00219 -0.05109 0.00080 0.01895 0.00045 68 3PY -0.00488 0.02509 0.00000 -0.01150 0.00302 69 3PZ -0.00332 0.03221 0.00006 -0.00161 0.00389 70 4XX 0.00695 0.00023 -0.00249 -0.00376 0.00051 71 4YY -0.00152 -0.00154 0.00371 0.00079 -0.00040 72 4ZZ -0.00286 -0.00050 0.00014 0.00356 -0.00028 73 4XY -0.00422 -0.00316 -0.00310 0.00230 0.00032 74 4XZ -0.00571 -0.00348 0.00074 -0.00119 0.00047 75 4YZ 0.00218 0.00266 0.00150 0.00042 0.00015 76 6 C 1S 0.00215 0.00361 -0.00467 -0.00247 0.00031 77 2S -0.00462 -0.00893 0.00866 0.00545 -0.00088 78 2PX -0.00698 0.01631 0.02353 -0.02002 0.00064 79 2PY -0.01415 -0.03078 0.00995 0.01501 -0.00265 80 2PZ 0.00279 -0.01835 -0.01284 -0.00661 -0.00052 81 3S -0.01653 -0.00422 0.03344 0.01540 -0.00192 82 3PX 0.00021 0.01006 0.00717 -0.01573 0.00007 83 3PY -0.00898 -0.01984 0.01569 0.00622 -0.00218 84 3PZ -0.00041 -0.01095 -0.00328 -0.00545 0.00002 85 4XX 0.00008 0.00018 -0.00083 -0.00019 -0.00006 86 4YY 0.00034 -0.00039 -0.00028 0.00037 0.00017 87 4ZZ -0.00062 0.00095 0.00111 -0.00051 0.00006 88 4XY -0.00125 -0.00316 0.00051 0.00197 0.00003 89 4XZ 0.00048 0.00087 0.00059 -0.00053 0.00002 90 4YZ 0.00116 0.00225 -0.00057 -0.00039 0.00025 91 7 H 1S 0.00200 -0.00186 0.01244 0.00269 0.00041 92 2S 0.01366 0.00049 0.00314 0.00151 -0.00005 93 8 H 1S 0.03201 -0.00138 -0.00566 0.03140 -0.00001 94 2S 0.03730 -0.00280 -0.01546 0.04551 -0.00094 95 9 H 1S -0.04594 -0.00038 0.00462 -0.02596 0.00200 96 2S -0.04296 0.00163 0.00436 -0.04190 0.00392 97 10 H 1S 0.10675 0.00279 0.10034 0.00007 -0.00876 98 2S 0.03118 -0.00027 0.08286 0.00577 -0.00718 99 11 H 1S -0.02989 -0.01756 -0.00079 0.00920 -0.00127 100 2S -0.03484 -0.01870 0.00308 0.02392 -0.00358 101 12 H 1S 0.00051 0.01078 0.00696 -0.01444 0.00005 102 2S 0.00478 0.01281 0.00008 -0.01264 -0.00027 103 13 H 1S 0.00016 0.01801 0.00885 -0.00145 0.00123 104 2S -0.00033 0.01657 0.00549 -0.00854 0.00209 105 14 H 1S -0.01805 -0.01388 -0.00932 0.00458 0.00817 106 2S -0.00923 -0.02561 -0.01128 -0.00259 0.00582 107 15 C 1S 0.00722 0.00517 0.00227 0.00957 -0.00282 108 2S 0.00649 -0.02652 -0.01025 -0.02422 0.00505 109 2PX 0.09031 -0.07398 -0.04094 -0.06001 -0.00149 110 2PY 0.03954 -0.04870 -0.00594 -0.05112 0.00409 111 2PZ 0.12329 -0.06912 -0.04310 -0.05108 0.00592 112 3S -0.02614 -0.01525 -0.00654 -0.01313 0.00521 113 3PX -0.01979 -0.01765 -0.00154 -0.02179 0.00184 114 3PY 0.01062 -0.02522 -0.00192 -0.02447 0.00153 115 3PZ 0.02769 -0.02297 -0.01054 -0.01298 0.00250 116 4XX 0.01378 0.00201 -0.00434 -0.00613 0.00042 117 4YY -0.00342 0.00114 0.00336 0.00244 -0.00047 118 4ZZ -0.00772 -0.00040 0.00260 0.00518 -0.00023 119 4XY 0.00463 -0.00167 0.00310 -0.00317 -0.00021 120 4XZ 0.01623 -0.00480 -0.00566 -0.00286 -0.00046 121 4YZ 0.00438 -0.00279 0.00128 -0.00031 0.00006 122 16 O 1S -0.00378 0.00261 0.00936 -0.00346 -0.00109 123 2S 0.01227 -0.00377 -0.02024 0.00587 0.00239 124 2PX -0.12313 0.04175 0.04588 0.02454 0.01078 125 2PY -0.03908 -0.02341 -0.02378 0.03382 -0.00115 126 2PZ -0.22630 0.01812 0.09212 0.05857 0.00248 127 3S -0.00180 0.00133 -0.02772 0.01014 0.00206 128 3PX -0.09798 0.03138 0.03607 0.01689 0.00659 129 3PY -0.02835 -0.01519 -0.01493 0.02534 -0.00123 130 3PZ -0.16972 0.01863 0.06856 0.04802 0.00209 131 4XX -0.00132 -0.00214 0.00021 -0.00035 0.00043 132 4YY 0.00402 0.00150 0.00145 -0.00219 -0.00009 133 4ZZ -0.00054 0.00063 0.00008 0.00110 -0.00023 134 4XY 0.00490 -0.00293 -0.00213 -0.00114 -0.00041 135 4XZ -0.00134 -0.00097 0.00097 0.00021 0.00004 136 4YZ 0.00755 -0.00025 -0.00289 -0.00134 -0.00015 137 17 C 1S -0.00328 0.00051 -0.00090 0.00243 0.00008 138 2S 0.00332 -0.00123 0.00509 -0.00880 -0.00012 139 2PX 0.01738 -0.00004 0.00207 -0.01845 -0.00121 140 2PY -0.00733 0.00218 0.01522 -0.00280 -0.00118 141 2PZ 0.00776 0.00723 -0.01423 0.00342 -0.00006 142 3S 0.00846 -0.00673 0.00217 -0.01096 -0.00046 143 3PX -0.00273 0.00091 0.00492 -0.00543 -0.00012 144 3PY -0.01510 -0.00321 0.00529 0.00224 -0.00068 145 3PZ -0.02199 0.00779 0.00590 0.00923 0.00039 146 4XX -0.00742 0.00169 0.00342 0.00198 0.00047 147 4YY -0.00288 -0.00088 0.00090 0.00166 -0.00026 148 4ZZ 0.01019 -0.00060 -0.00476 -0.00308 -0.00016 149 4XY -0.00404 0.00186 0.00231 0.00085 0.00018 150 4XZ -0.00240 -0.00038 0.00029 0.00145 0.00002 151 4YZ -0.00705 0.00079 0.00137 0.00192 0.00016 152 18 C 1S 0.00383 -0.00357 -0.00294 -0.00441 0.00034 153 2S -0.01436 0.01256 0.00888 0.01076 -0.00111 154 2PX 0.00660 0.00843 -0.01296 0.00839 -0.00184 155 2PY -0.04190 0.02393 0.00742 0.03643 -0.00230 156 2PZ -0.02427 0.02972 -0.00984 0.00369 -0.00139 157 3S -0.02303 -0.00094 0.02350 0.01098 -0.00178 158 3PX -0.00145 -0.00186 -0.00104 0.01187 -0.00108 159 3PY -0.02437 0.00760 0.01133 0.01694 -0.00152 160 3PZ -0.01660 0.00756 -0.00102 -0.00451 0.00056 161 4XX 0.00089 -0.00084 -0.00172 -0.00109 -0.00006 162 4YY -0.00042 0.00060 0.00009 0.00108 0.00008 163 4ZZ -0.00028 -0.00090 0.00157 -0.00061 0.00011 164 4XY 0.00157 -0.00213 -0.00172 -0.00150 0.00003 165 4XZ 0.00102 0.00085 -0.00160 0.00001 -0.00011 166 4YZ 0.00442 -0.00298 -0.00184 -0.00210 0.00022 167 19 H 1S -0.07634 0.01858 0.02208 0.02020 -0.00088 168 2S -0.08584 0.02561 0.02466 0.03975 -0.00201 169 20 H 1S 0.03485 0.00089 -0.01877 -0.01100 -0.00060 170 2S 0.06597 -0.00319 -0.03388 -0.01845 -0.00105 171 21 H 1S -0.03103 0.00356 0.01264 0.01209 0.00164 172 2S -0.05419 0.00979 0.02186 0.01957 0.00231 173 22 H 1S 0.02058 -0.02136 0.00661 -0.01121 0.00149 174 2S 0.01645 -0.02337 0.00466 -0.01834 0.00267 175 23 O 1S 0.00838 -0.00072 -0.00181 -0.00194 0.00031 176 2S -0.01741 -0.00072 0.00305 0.00090 -0.00062 177 2PX -0.00723 -0.00589 0.01268 -0.00962 0.00122 178 2PY 0.00236 -0.01384 -0.00674 -0.01491 0.00021 179 2PZ -0.02074 0.00117 0.02090 0.01741 -0.00016 180 3S -0.03298 0.00455 0.00421 0.02241 -0.00195 181 3PX 0.00281 -0.00532 0.00566 -0.00420 0.00057 182 3PY -0.00105 -0.00900 -0.00498 -0.00873 0.00024 183 3PZ -0.01593 -0.00058 0.01749 0.01257 -0.00006 184 4XX -0.00141 0.00011 0.00047 -0.00011 0.00010 185 4YY 0.00069 -0.00087 -0.00017 -0.00178 0.00004 186 4ZZ 0.00256 -0.00144 -0.00110 -0.00124 0.00007 187 4XY -0.00099 0.00056 0.00063 0.00033 -0.00002 188 4XZ -0.00072 0.00063 0.00032 0.00036 -0.00003 189 4YZ -0.00053 -0.00035 0.00045 0.00009 0.00002 56 57 58 59 60 56 4YY 0.00185 57 4ZZ -0.00073 0.00140 58 4XY -0.00006 0.00004 0.00063 59 4XZ -0.00002 0.00000 0.00021 0.00119 60 4YZ 0.00004 -0.00039 -0.00001 0.00007 0.00074 61 5 C 1S 0.00150 0.00051 0.00283 0.00403 -0.00156 62 2S -0.00328 -0.00196 -0.00531 -0.00758 0.00312 63 2PX 0.00221 0.00140 0.00676 0.00855 -0.00489 64 2PY -0.00756 0.00098 0.00476 -0.00435 -0.00227 65 2PZ -0.00154 -0.00901 -0.00429 0.00292 0.00126 66 3S -0.00591 -0.00104 -0.00618 -0.01044 0.00346 67 3PX 0.00168 0.00005 0.00383 0.00479 -0.00255 68 3PY -0.00256 -0.00036 0.00220 -0.00313 -0.00077 69 3PZ -0.00099 -0.00359 -0.00253 0.00137 0.00021 70 4XX -0.00043 -0.00037 0.00021 0.00031 0.00018 71 4YY 0.00080 -0.00027 -0.00014 0.00011 0.00010 72 4ZZ -0.00024 0.00070 0.00022 -0.00021 -0.00042 73 4XY -0.00035 0.00019 0.00017 0.00015 -0.00015 74 4XZ 0.00004 -0.00016 0.00026 0.00033 0.00007 75 4YZ 0.00020 -0.00040 -0.00013 0.00017 0.00003 76 6 C 1S -0.00136 0.00047 0.00097 0.00048 -0.00055 77 2S 0.00282 -0.00094 -0.00181 -0.00093 0.00103 78 2PX -0.00088 0.00160 0.00109 0.00175 -0.00053 79 2PY 0.00679 -0.00262 -0.00671 0.00093 0.00351 80 2PZ 0.00027 -0.00057 -0.00051 -0.00210 0.00016 81 3S 0.00626 -0.00236 -0.00182 -0.00275 0.00115 82 3PX -0.00036 0.00044 0.00039 0.00108 -0.00016 83 3PY 0.00496 -0.00167 -0.00285 0.00183 0.00151 84 3PZ -0.00002 -0.00005 -0.00035 -0.00065 -0.00002 85 4XX -0.00011 0.00008 0.00019 -0.00004 -0.00009 86 4YY 0.00002 -0.00009 -0.00029 -0.00024 0.00016 87 4ZZ -0.00015 0.00012 0.00020 0.00024 -0.00012 88 4XY 0.00013 -0.00003 0.00015 0.00021 -0.00013 89 4XZ -0.00005 0.00006 0.00004 -0.00004 -0.00001 90 4YZ -0.00009 -0.00023 -0.00011 0.00018 0.00001 91 7 H 1S 0.00016 0.00029 -0.00009 0.00002 0.00016 92 2S 0.00091 -0.00058 0.00006 -0.00019 0.00042 93 8 H 1S -0.00245 0.00108 -0.00012 -0.00016 0.00112 94 2S -0.00337 0.00242 -0.00003 -0.00038 0.00012 95 9 H 1S -0.00433 0.00523 -0.00011 -0.00020 0.00403 96 2S -0.00413 0.00195 -0.00022 0.00029 0.00577 97 10 H 1S 0.01703 -0.00944 -0.00061 -0.00007 0.00085 98 2S 0.01602 -0.00789 -0.00037 -0.00030 0.00071 99 11 H 1S -0.00243 0.00610 0.00183 -0.00525 -0.00118 100 2S -0.00181 0.00713 0.00214 -0.00229 -0.00296 101 12 H 1S -0.00106 0.00119 0.00108 -0.00091 -0.00052 102 2S -0.00186 0.00181 0.00111 -0.00046 -0.00047 103 13 H 1S -0.00097 0.00017 0.00096 0.00131 -0.00041 104 2S -0.00193 0.00010 0.00080 0.00262 -0.00046 105 14 H 1S -0.00290 -0.00273 0.00173 0.00225 -0.00103 106 2S -0.00238 -0.00199 0.00299 0.00496 -0.00071 107 15 C 1S 0.00112 -0.00101 -0.00252 -0.00477 -0.00204 108 2S -0.00309 0.00064 0.00544 0.00966 0.00422 109 2PX -0.00423 -0.00039 0.00469 0.00793 0.00491 110 2PY -0.00802 0.00275 -0.00387 0.00615 -0.00285 111 2PZ -0.00140 -0.00879 0.00612 0.00225 0.00360 112 3S -0.00476 0.00134 0.00547 0.01046 0.00365 113 3PX -0.00287 0.00052 0.00129 0.00336 0.00267 114 3PY -0.00222 0.00031 -0.00162 0.00332 -0.00079 115 3PZ -0.00099 -0.00304 0.00247 0.00080 0.00067 116 4XX -0.00026 -0.00043 -0.00029 -0.00033 0.00014 117 4YY 0.00088 -0.00032 0.00009 -0.00015 0.00015 118 4ZZ -0.00036 0.00073 -0.00020 0.00003 -0.00051 119 4XY 0.00026 -0.00017 0.00013 0.00020 0.00015 120 4XZ -0.00013 -0.00005 0.00037 0.00034 0.00013 121 4YZ 0.00031 -0.00046 0.00010 -0.00009 0.00008 122 16 O 1S 0.00001 0.00020 0.00006 0.00023 -0.00018 123 2S 0.00008 -0.00037 -0.00040 -0.00059 0.00012 124 2PX -0.00266 -0.00224 -0.00287 -0.00158 -0.00168 125 2PY -0.00015 -0.00008 -0.00027 -0.00017 0.00042 126 2PZ -0.00041 0.00073 -0.00197 -0.00150 -0.00048 127 3S 0.00052 -0.00063 -0.00097 -0.00232 0.00182 128 3PX -0.00188 -0.00088 -0.00246 -0.00164 -0.00088 129 3PY 0.00015 0.00013 0.00007 -0.00052 0.00016 130 3PZ -0.00006 0.00058 -0.00177 -0.00142 -0.00073 131 4XX -0.00023 -0.00009 0.00014 0.00035 -0.00001 132 4YY 0.00013 -0.00003 -0.00001 0.00004 -0.00009 133 4ZZ -0.00002 0.00018 -0.00009 -0.00003 -0.00018 134 4XY -0.00005 0.00016 -0.00003 0.00013 -0.00004 135 4XZ 0.00001 -0.00015 0.00006 -0.00012 0.00001 136 4YZ 0.00013 -0.00006 0.00011 -0.00001 0.00004 137 17 C 1S 0.00023 -0.00026 0.00018 -0.00031 0.00021 138 2S -0.00069 0.00084 -0.00065 0.00109 -0.00045 139 2PX -0.00005 0.00146 -0.00047 0.00074 -0.00009 140 2PY 0.00060 0.00066 0.00055 0.00031 0.00016 141 2PZ 0.00068 -0.00042 0.00012 0.00042 0.00037 142 3S -0.00102 0.00111 -0.00073 0.00218 -0.00065 143 3PX -0.00022 0.00055 -0.00039 -0.00090 -0.00020 144 3PY -0.00017 0.00076 0.00005 0.00054 -0.00007 145 3PZ 0.00043 0.00003 -0.00045 0.00046 -0.00011 146 4XX -0.00009 -0.00011 -0.00008 -0.00022 -0.00010 147 4YY 0.00012 0.00009 0.00008 -0.00002 0.00008 148 4ZZ 0.00001 -0.00004 0.00008 0.00014 0.00002 149 4XY 0.00004 -0.00006 -0.00001 -0.00010 -0.00001 150 4XZ -0.00004 -0.00001 0.00003 -0.00005 0.00000 151 4YZ -0.00010 -0.00002 -0.00013 -0.00003 -0.00005 152 18 C 1S -0.00128 0.00037 -0.00079 -0.00029 -0.00067 153 2S 0.00284 -0.00066 0.00115 0.00057 0.00116 154 2PX 0.00107 -0.00018 0.00101 0.00177 0.00065 155 2PY 0.00724 -0.00295 0.00562 -0.00127 0.00439 156 2PZ 0.00069 -0.00011 0.00035 0.00167 0.00021 157 3S 0.00588 -0.00193 0.00181 0.00075 0.00172 158 3PX 0.00027 0.00063 0.00032 0.00110 0.00003 159 3PY 0.00453 -0.00191 0.00186 -0.00136 0.00166 160 3PZ -0.00017 -0.00004 0.00080 0.00080 0.00021 161 4XX -0.00023 0.00010 -0.00025 0.00005 -0.00015 162 4YY 0.00014 -0.00006 0.00032 0.00024 0.00026 163 4ZZ -0.00015 0.00008 -0.00018 -0.00022 -0.00015 164 4XY -0.00017 -0.00002 0.00012 0.00015 0.00014 165 4XZ 0.00010 -0.00010 0.00010 0.00002 0.00006 166 4YZ -0.00012 -0.00022 0.00017 0.00002 0.00008 167 19 H 1S -0.00299 0.00693 -0.00230 0.00340 -0.00201 168 2S -0.00261 0.00697 -0.00302 -0.00040 -0.00394 169 20 H 1S 0.00020 -0.00008 0.00020 0.00069 0.00020 170 2S 0.00034 -0.00068 0.00106 -0.00060 0.00080 171 21 H 1S -0.00049 -0.00056 -0.00035 -0.00076 -0.00041 172 2S -0.00029 -0.00071 -0.00059 -0.00225 -0.00048 173 22 H 1S -0.00129 0.00013 -0.00073 -0.00056 -0.00050 174 2S -0.00230 -0.00008 -0.00032 -0.00103 -0.00045 175 23 O 1S 0.00003 -0.00013 0.00011 -0.00005 -0.00004 176 2S -0.00036 0.00035 -0.00029 0.00030 0.00001 177 2PX -0.00177 0.00147 -0.00172 0.00026 -0.00123 178 2PY -0.00199 0.00150 -0.00201 0.00083 -0.00109 179 2PZ 0.00112 0.00082 0.00016 -0.00043 0.00012 180 3S 0.00028 0.00067 -0.00002 0.00046 0.00050 181 3PX -0.00128 0.00107 -0.00121 0.00018 -0.00082 182 3PY -0.00178 0.00125 -0.00172 0.00086 -0.00087 183 3PZ 0.00082 0.00060 0.00006 -0.00056 0.00005 184 4XX -0.00008 0.00002 -0.00005 0.00004 -0.00007 185 4YY -0.00008 0.00006 -0.00007 0.00010 -0.00007 186 4ZZ -0.00007 -0.00002 0.00006 -0.00002 -0.00002 187 4XY 0.00012 -0.00002 0.00003 -0.00006 0.00003 188 4XZ 0.00002 0.00002 0.00001 -0.00004 0.00000 189 4YZ -0.00006 0.00008 -0.00004 0.00005 -0.00003 61 62 63 64 65 61 5 C 1S 2.05162 62 2S -0.05387 0.30577 63 2PX -0.00226 0.00445 0.39274 64 2PY -0.00214 0.00106 0.00769 0.38064 65 2PZ 0.00053 0.00085 0.01096 -0.00326 0.40358 66 3S -0.19026 0.28969 -0.04299 -0.00143 0.01765 67 3PX 0.00418 -0.00054 0.19122 0.00183 0.00279 68 3PY 0.00050 0.00392 0.00380 0.17639 0.00154 69 3PZ 0.00047 -0.00235 0.00029 -0.00062 0.17972 70 4XX -0.01665 -0.00262 0.00147 0.00886 0.01483 71 4YY -0.01546 -0.00526 -0.00003 -0.01569 0.00043 72 4ZZ -0.01753 -0.00064 0.00277 0.01029 -0.01730 73 4XY -0.00153 0.00317 0.01212 0.00121 0.00194 74 4XZ -0.00108 0.00274 0.01576 0.00126 0.00436 75 4YZ 0.00072 -0.00137 0.00166 -0.00097 0.01444 76 6 C 1S 0.01054 -0.02029 0.00361 0.06219 -0.00284 77 2S -0.02029 0.03222 -0.00748 -0.12718 0.00618 78 2PX 0.00361 -0.00748 0.01049 -0.00438 -0.00908 79 2PY -0.06219 0.12718 0.00438 -0.31564 -0.00257 80 2PZ -0.00286 0.00620 -0.00908 0.00250 0.00554 81 3S 0.00457 0.01357 -0.00621 -0.12698 0.01216 82 3PX 0.00226 -0.00695 -0.00548 -0.00381 -0.00155 83 3PY -0.01300 0.03934 0.01943 -0.14999 -0.01093 84 3PZ -0.00190 0.00436 -0.00125 0.00358 -0.00121 85 4XX 0.00194 -0.00461 0.00073 0.00802 -0.00063 86 4YY -0.00698 0.01202 0.00021 -0.00854 0.00017 87 4ZZ 0.00232 -0.00546 0.00119 0.00754 -0.00049 88 4XY -0.00026 0.00029 0.01072 0.00029 0.00053 89 4XZ 0.00002 -0.00012 -0.00079 -0.00050 0.00010 90 4YZ 0.00022 -0.00033 0.00077 0.00025 0.01113 91 7 H 1S -0.00740 0.01396 -0.00434 -0.03465 0.00165 92 2S -0.00879 0.01752 -0.01934 -0.05644 0.00949 93 8 H 1S -0.00049 0.00033 -0.00113 -0.00115 0.00014 94 2S 0.00042 -0.00294 0.00675 0.00046 -0.00702 95 9 H 1S -0.00265 0.00756 -0.01670 0.00567 0.00834 96 2S -0.00323 0.01108 -0.02984 0.01181 0.02430 97 10 H 1S 0.00869 -0.01779 0.01915 -0.02584 -0.01203 98 2S 0.00882 -0.01732 0.03924 -0.05009 -0.02173 99 11 H 1S -0.05281 0.10156 0.00875 0.09032 -0.25155 100 2S -0.00546 0.01887 0.01037 0.07539 -0.22900 101 12 H 1S 0.00772 -0.01921 -0.01933 0.02839 -0.01278 102 2S 0.00965 -0.02081 -0.02580 0.05021 -0.03034 103 13 H 1S 0.00894 -0.02199 0.00349 0.02900 0.02023 104 2S 0.01078 -0.02343 0.01093 0.05346 0.03340 105 14 H 1S -0.05405 0.10614 0.21064 0.09040 0.13868 106 2S -0.00822 0.02620 0.18636 0.07386 0.12011 107 15 C 1S -0.00404 0.00640 -0.01480 0.00214 -0.00331 108 2S 0.00789 -0.01540 0.03497 -0.00609 0.00518 109 2PX 0.00774 -0.02111 0.02717 -0.00203 0.00394 110 2PY 0.00357 -0.00684 0.01678 -0.00384 0.00779 111 2PZ 0.00121 -0.00079 0.01965 0.00375 -0.01315 112 3S 0.01382 -0.02488 0.06266 -0.00297 0.04178 113 3PX 0.00453 -0.00302 -0.00045 0.00644 -0.00015 114 3PY 0.00197 -0.00622 0.02372 -0.00020 0.01076 115 3PZ -0.00091 -0.00359 0.02091 0.01373 -0.00201 116 4XX -0.00207 0.00420 -0.01158 0.00253 0.00207 117 4YY 0.00038 -0.00133 0.00288 -0.00104 -0.00081 118 4ZZ 0.00052 -0.00168 0.00427 -0.00096 -0.00047 119 4XY 0.00032 -0.00069 0.00151 -0.00011 -0.00011 120 4XZ 0.00077 -0.00155 0.00270 -0.00046 0.00054 121 4YZ -0.00019 0.00021 0.00067 -0.00093 -0.00088 122 16 O 1S 0.00138 -0.00286 0.00803 -0.00230 -0.00008 123 2S -0.00355 0.00617 -0.01629 0.00542 0.00290 124 2PX -0.01012 0.02370 -0.04904 0.01266 0.01106 125 2PY -0.00155 -0.00570 0.00129 0.00159 0.00248 126 2PZ -0.00120 -0.00282 -0.01059 0.00190 0.01357 127 3S -0.00474 0.01662 -0.05518 0.01222 -0.01041 128 3PX -0.00672 0.01873 -0.04362 0.00808 0.00346 129 3PY -0.00081 -0.00443 0.00469 -0.00083 0.00264 130 3PZ -0.00165 -0.00086 -0.00852 0.00093 0.01293 131 4XX 0.00009 -0.00071 0.00250 -0.00025 0.00059 132 4YY -0.00018 -0.00030 0.00082 -0.00022 0.00069 133 4ZZ -0.00020 -0.00080 0.00126 0.00007 0.00106 134 4XY 0.00040 -0.00124 0.00219 -0.00064 -0.00019 135 4XZ -0.00003 -0.00004 0.00038 -0.00011 -0.00010 136 4YZ 0.00002 0.00016 0.00037 -0.00023 -0.00066 137 17 C 1S -0.00051 0.00063 -0.00143 0.00128 0.00033 138 2S 0.00136 -0.00245 0.00425 -0.00190 -0.00039 139 2PX 0.00216 -0.00352 0.00596 -0.00306 -0.00087 140 2PY 0.00305 -0.00426 0.01099 -0.00262 0.00013 141 2PZ 0.00002 -0.00052 -0.00188 0.00155 -0.00366 142 3S 0.00266 -0.00502 0.01119 -0.00896 -0.00436 143 3PX -0.00115 0.00260 -0.00251 -0.00301 0.00509 144 3PY 0.00157 -0.00337 0.00924 -0.00172 -0.00073 145 3PZ -0.00016 -0.00078 -0.00440 0.00159 -0.00220 146 4XX -0.00058 0.00124 -0.00223 0.00067 0.00079 147 4YY 0.00035 -0.00087 0.00128 -0.00026 0.00011 148 4ZZ 0.00018 -0.00021 0.00097 -0.00011 -0.00080 149 4XY -0.00007 0.00046 -0.00114 0.00035 0.00021 150 4XZ -0.00001 -0.00013 0.00015 0.00025 0.00027 151 4YZ -0.00025 0.00009 -0.00091 0.00031 0.00055 152 18 C 1S -0.00201 0.00397 -0.00509 -0.00309 0.00355 153 2S 0.00390 -0.00723 0.00906 0.00551 -0.00458 154 2PX 0.00729 -0.01334 0.01771 0.01210 -0.00922 155 2PY 0.00199 -0.00525 0.01240 -0.00171 -0.00306 156 2PZ 0.00417 -0.00736 0.00815 0.00750 -0.00736 157 3S 0.00650 -0.01532 0.03117 0.01697 -0.03990 158 3PX 0.00473 -0.01212 0.01527 0.00555 -0.00786 159 3PY 0.00015 -0.00220 0.01316 0.00104 -0.00018 160 3PZ 0.00338 -0.00393 0.00748 0.01591 -0.01180 161 4XX -0.00012 0.00009 -0.00020 0.00090 -0.00090 162 4YY -0.00002 0.00014 0.00074 -0.00145 0.00016 163 4ZZ -0.00031 0.00070 -0.00081 0.00036 0.00098 164 4XY -0.00008 -0.00014 0.00023 -0.00040 0.00020 165 4XZ 0.00045 -0.00064 0.00086 0.00087 -0.00022 166 4YZ 0.00014 -0.00016 0.00053 0.00107 0.00009 167 19 H 1S 0.00416 -0.00962 0.01323 -0.00375 0.00763 168 2S 0.00046 -0.00469 0.00563 0.00590 -0.00817 169 20 H 1S 0.00087 -0.00115 0.00296 -0.00036 -0.00368 170 2S -0.00021 0.00203 0.00242 0.00098 0.00024 171 21 H 1S -0.00231 0.00442 -0.00839 0.00219 0.00340 172 2S -0.00467 0.00897 -0.01793 0.00386 0.00842 173 22 H 1S -0.00116 0.00282 -0.00386 0.00157 0.00448 174 2S -0.00228 0.00543 -0.00532 0.00839 0.00952 175 23 O 1S -0.00034 0.00111 -0.00097 -0.00031 -0.00001 176 2S 0.00064 -0.00247 0.00324 0.00127 -0.00130 177 2PX -0.00265 0.00455 -0.00740 -0.00269 0.00229 178 2PY -0.00188 0.00037 -0.00359 -0.00288 0.00250 179 2PZ -0.00015 -0.00063 0.00129 -0.00248 0.00141 180 3S 0.00284 -0.00839 0.00669 -0.00018 0.00480 181 3PX -0.00171 0.00246 -0.00523 -0.00436 0.00530 182 3PY -0.00101 -0.00012 -0.00509 -0.00085 0.00178 183 3PZ -0.00083 0.00107 -0.00028 -0.00284 0.00154 184 4XX -0.00003 0.00002 -0.00004 0.00021 -0.00008 185 4YY -0.00009 0.00007 0.00020 -0.00007 -0.00058 186 4ZZ -0.00006 0.00012 0.00045 0.00035 -0.00039 187 4XY -0.00005 0.00008 -0.00025 -0.00004 0.00012 188 4XZ -0.00005 0.00009 0.00004 -0.00007 0.00011 189 4YZ 0.00004 -0.00012 0.00017 0.00010 0.00003 66 67 68 69 70 66 3S 0.32721 67 3PX -0.03411 0.09913 68 3PY 0.00115 0.00011 0.08829 69 3PZ 0.01056 -0.00421 0.00114 0.08414 70 4XX -0.00134 0.00112 0.00368 0.00611 0.00126 71 4YY -0.00454 -0.00014 -0.00625 0.00028 -0.00030 72 4ZZ -0.00041 0.00129 0.00415 -0.00738 -0.00038 73 4XY 0.00222 0.00604 0.00100 0.00065 0.00011 74 4XZ 0.00133 0.00741 0.00099 0.00169 0.00029 75 4YZ -0.00110 0.00064 -0.00050 0.00652 0.00050 76 6 C 1S 0.00457 0.00226 0.01300 -0.00190 0.00194 77 2S 0.01357 -0.00695 -0.03934 0.00435 -0.00461 78 2PX -0.00621 -0.00548 -0.01943 -0.00125 0.00073 79 2PY 0.12698 0.00381 -0.14999 -0.00361 -0.00802 80 2PZ 0.01219 -0.00155 0.01090 -0.00121 -0.00064 81 3S -0.00469 -0.00651 -0.02982 0.00665 -0.00541 82 3PX -0.00651 -0.00732 -0.01117 0.00070 0.00057 83 3PY 0.02982 0.01117 -0.07061 -0.00566 -0.00427 84 3PZ 0.00665 0.00071 0.00565 -0.00223 -0.00029 85 4XX -0.00541 0.00057 0.00427 -0.00029 0.00017 86 4YY 0.01357 0.00009 -0.00470 -0.00017 -0.00019 87 4ZZ -0.00625 0.00023 0.00315 0.00004 0.00023 88 4XY -0.00010 0.00559 0.00001 0.00002 0.00004 89 4XZ 0.00032 -0.00078 -0.00068 0.00023 0.00002 90 4YZ -0.00083 0.00028 0.00016 0.00512 0.00044 91 7 H 1S 0.05192 -0.00357 -0.03527 0.00049 -0.00033 92 2S 0.05267 -0.00913 -0.04399 0.00223 -0.00035 93 8 H 1S 0.00392 -0.00043 -0.00273 0.00103 0.00010 94 2S -0.00176 0.00476 -0.00209 -0.00241 -0.00046 95 9 H 1S 0.01381 -0.01771 0.00747 -0.00003 0.00141 96 2S 0.01763 -0.02376 0.01098 0.00757 0.00265 97 10 H 1S -0.05336 0.01809 -0.00520 -0.00984 -0.00208 98 2S -0.04330 0.02309 -0.01328 -0.01244 -0.00391 99 11 H 1S 0.08660 0.00421 0.04061 -0.11197 -0.00817 100 2S 0.00460 0.00516 0.03147 -0.09862 -0.00784 101 12 H 1S -0.02354 -0.01520 0.01562 -0.00381 -0.00012 102 2S -0.02443 -0.01605 0.02014 -0.01174 0.00015 103 13 H 1S -0.03327 -0.00228 0.01503 0.01238 0.00155 104 2S -0.03207 0.00218 0.02064 0.01766 0.00320 105 14 H 1S 0.08317 0.10111 0.04433 0.05780 0.00767 106 2S 0.00251 0.09149 0.03463 0.04908 0.00767 107 15 C 1S 0.01910 -0.01468 0.00435 -0.00347 -0.00197 108 2S -0.03643 0.02745 -0.00839 0.00265 0.00397 109 2PX -0.03239 0.01862 -0.01555 -0.00879 0.00848 110 2PY -0.02207 0.01142 -0.00591 0.01280 0.00300 111 2PZ -0.01178 0.02600 0.00276 -0.01971 0.00481 112 3S -0.03691 0.03699 -0.01465 0.01934 0.00546 113 3PX 0.00073 -0.00344 -0.00144 0.00275 0.00282 114 3PY -0.01569 0.01088 0.00009 0.00853 0.00152 115 3PZ -0.00439 0.01374 0.00616 -0.00379 0.00205 116 4XX 0.00216 -0.00377 0.00140 -0.00020 0.00014 117 4YY -0.00080 0.00059 -0.00012 -0.00058 -0.00023 118 4ZZ 0.00007 0.00088 -0.00072 0.00130 -0.00012 119 4XY -0.00211 0.00128 -0.00073 -0.00053 0.00025 120 4XZ -0.00432 0.00295 -0.00129 -0.00187 0.00050 121 4YZ 0.00119 0.00039 -0.00004 -0.00065 0.00002 122 16 O 1S -0.00666 0.00418 -0.00412 -0.00090 0.00039 123 2S 0.00858 -0.00552 0.00928 0.00350 -0.00067 124 2PX 0.05486 -0.03478 0.01849 0.03033 -0.00363 125 2PY 0.05048 -0.02312 0.00310 0.00673 -0.00039 126 2PZ 0.06750 -0.04152 0.00473 0.04287 -0.00057 127 3S 0.03563 -0.03091 0.01503 -0.00247 -0.00156 128 3PX 0.04373 -0.03136 0.01192 0.02064 -0.00261 129 3PY 0.03421 -0.01393 0.00086 0.00484 -0.00022 130 3PZ 0.05176 -0.03106 0.00466 0.03317 -0.00102 131 4XX -0.00041 0.00127 0.00010 0.00083 0.00013 132 4YY -0.00402 0.00184 -0.00055 -0.00020 0.00005 133 4ZZ -0.00075 0.00035 -0.00016 0.00057 0.00001 134 4XY -0.00177 0.00109 -0.00079 -0.00073 0.00017 135 4XZ 0.00130 -0.00029 0.00006 0.00015 0.00006 136 4YZ -0.00191 0.00133 -0.00016 -0.00166 -0.00004 137 17 C 1S 0.00441 -0.00195 0.00174 -0.00054 -0.00013 138 2S -0.01066 0.00371 -0.00450 0.00153 0.00046 139 2PX -0.02253 0.00720 -0.00801 -0.00182 0.00085 140 2PY -0.01986 0.01115 -0.00186 0.00036 0.00069 141 2PZ -0.00499 0.00110 0.00019 -0.00543 -0.00078 142 3S -0.01702 0.00755 -0.00930 -0.00025 0.00043 143 3PX 0.00293 -0.00166 -0.00166 0.00282 0.00040 144 3PY -0.00174 0.00256 -0.00222 0.00177 0.00023 145 3PZ 0.00303 -0.00449 0.00037 0.00136 -0.00081 146 4XX 0.00438 -0.00203 0.00105 0.00150 -0.00016 147 4YY 0.00007 -0.00003 -0.00010 0.00019 0.00011 148 4ZZ -0.00393 0.00211 -0.00056 -0.00179 0.00002 149 4XY -0.00012 -0.00035 0.00061 0.00099 -0.00006 150 4XZ 0.00141 -0.00049 0.00049 0.00036 0.00002 151 4YZ 0.00333 -0.00212 0.00020 0.00163 -0.00010 152 18 C 1S 0.00640 -0.00107 -0.00178 0.00186 0.00011 153 2S -0.01287 0.00281 0.00199 -0.00115 -0.00032 154 2PX -0.04812 0.01537 0.00985 -0.00349 0.00049 155 2PY 0.00274 0.00377 0.00450 -0.00887 -0.00131 156 2PZ -0.03182 0.00654 0.00085 -0.00366 -0.00080 157 3S -0.02409 0.01008 0.01165 -0.01614 -0.00180 158 3PX -0.02163 0.00772 0.00347 -0.00294 0.00002 159 3PY 0.00464 0.00211 0.00605 -0.00261 -0.00096 160 3PZ -0.01306 0.00414 0.00708 -0.00477 -0.00003 161 4XX -0.00074 0.00004 0.00050 -0.00014 -0.00009 162 4YY 0.00038 0.00080 -0.00129 -0.00025 0.00004 163 4ZZ 0.00199 -0.00099 0.00052 0.00062 0.00008 164 4XY -0.00056 0.00033 -0.00004 -0.00046 0.00019 165 4XZ -0.00289 0.00092 0.00083 -0.00019 0.00000 166 4YZ -0.00050 0.00066 0.00090 -0.00027 0.00021 167 19 H 1S -0.01062 -0.00064 -0.00584 0.01638 -0.00073 168 2S 0.00470 -0.00791 0.00164 0.01098 -0.00236 169 20 H 1S -0.01644 0.00772 -0.00280 -0.00734 -0.00002 170 2S -0.01638 0.01097 -0.00007 -0.01112 0.00057 171 21 H 1S 0.02124 -0.00911 0.00519 0.00660 -0.00057 172 2S 0.03727 -0.01743 0.00884 0.01117 -0.00089 173 22 H 1S 0.01260 -0.00351 0.00204 0.00335 0.00117 174 2S 0.01785 -0.00445 0.00695 0.00442 0.00189 175 23 O 1S -0.00081 0.00027 0.00041 0.00099 -0.00007 176 2S 0.00248 -0.00064 -0.00141 -0.00299 0.00025 177 2PX 0.01723 -0.00598 -0.00487 0.00035 -0.00016 178 2PY 0.02036 -0.01342 -0.00969 0.00863 0.00004 179 2PZ 0.00801 -0.00176 0.00157 -0.00398 0.00014 180 3S -0.00253 0.00025 0.00021 -0.00050 0.00006 181 3PX 0.01011 -0.00347 -0.00385 0.00092 0.00003 182 3PY 0.01439 -0.01092 -0.00656 0.00701 -0.00005 183 3PZ 0.01075 -0.00244 0.00062 -0.00246 0.00007 184 4XX 0.00042 -0.00023 0.00005 0.00022 0.00000 185 4YY 0.00034 -0.00018 -0.00067 0.00014 0.00000 186 4ZZ -0.00016 0.00055 0.00030 -0.00047 0.00007 187 4XY 0.00091 -0.00040 -0.00014 -0.00009 -0.00006 188 4XZ -0.00015 0.00005 0.00004 0.00001 -0.00001 189 4YZ -0.00006 -0.00001 0.00003 -0.00006 0.00004 71 72 73 74 75 71 4YY 0.00125 72 4ZZ -0.00040 0.00143 73 4XY -0.00020 0.00006 0.00086 74 4XZ -0.00002 -0.00021 0.00056 0.00088 75 4YZ 0.00013 -0.00063 0.00003 0.00017 0.00089 76 6 C 1S -0.00698 0.00232 0.00026 0.00002 -0.00022 77 2S 0.01202 -0.00546 -0.00029 -0.00012 0.00033 78 2PX 0.00021 0.00119 -0.01072 -0.00079 -0.00077 79 2PY 0.00854 -0.00754 0.00029 0.00050 0.00025 80 2PZ 0.00018 -0.00050 -0.00053 0.00010 -0.01113 81 3S 0.01357 -0.00625 0.00010 0.00032 0.00083 82 3PX 0.00009 0.00023 -0.00559 -0.00078 -0.00028 83 3PY 0.00470 -0.00315 0.00001 0.00068 0.00017 84 3PZ -0.00016 0.00003 -0.00002 0.00023 -0.00512 85 4XX -0.00019 0.00023 -0.00004 0.00002 -0.00044 86 4YY -0.00004 -0.00017 0.00008 0.00009 -0.00002 87 4ZZ -0.00017 0.00026 -0.00006 -0.00003 0.00047 88 4XY -0.00008 0.00006 0.00063 0.00046 0.00013 89 4XZ 0.00009 -0.00003 -0.00046 -0.00006 -0.00013 90 4YZ 0.00002 -0.00047 0.00013 0.00013 0.00079 91 7 H 1S -0.00010 -0.00064 -0.00157 -0.00025 0.00095 92 2S 0.00041 -0.00177 -0.00217 -0.00086 0.00132 93 8 H 1S -0.00036 0.00065 0.00086 -0.00063 -0.00028 94 2S -0.00067 0.00171 0.00174 -0.00107 -0.00103 95 9 H 1S 0.00008 -0.00170 -0.00038 0.00152 0.00021 96 2S -0.00024 -0.00298 -0.00080 0.00161 0.00079 97 10 H 1S 0.00621 -0.00137 -0.00485 -0.00014 0.00258 98 2S 0.00669 -0.00148 -0.00269 0.00126 0.00158 99 11 H 1S -0.00563 0.01394 0.00071 -0.00148 -0.01030 100 2S -0.00413 0.01340 -0.00005 -0.00261 -0.00954 101 12 H 1S 0.00231 0.00077 -0.00647 -0.00138 -0.00456 102 2S -0.00085 0.00269 -0.00594 -0.00189 -0.00482 103 13 H 1S 0.00194 -0.00061 -0.00002 0.00002 0.00770 104 2S -0.00138 0.00014 0.00031 0.00046 0.00741 105 14 H 1S -0.00518 -0.00227 0.00898 0.01120 0.00515 106 2S -0.00369 -0.00259 0.00767 0.00964 0.00511 107 15 C 1S 0.00019 0.00035 -0.00048 -0.00108 -0.00008 108 2S -0.00072 -0.00120 0.00118 0.00272 0.00021 109 2PX -0.00296 -0.00395 0.00090 0.00312 -0.00053 110 2PY -0.00079 -0.00095 0.00056 0.00129 -0.00099 111 2PZ -0.00115 -0.00194 0.00088 0.00101 -0.00114 112 3S -0.00158 -0.00187 0.00194 0.00383 0.00237 113 3PX -0.00155 -0.00103 -0.00006 0.00115 -0.00022 114 3PY -0.00008 -0.00094 0.00083 0.00151 -0.00001 115 3PZ -0.00080 -0.00017 0.00075 0.00080 -0.00010 116 4XX -0.00014 -0.00015 -0.00031 -0.00041 -0.00002 117 4YY 0.00023 -0.00001 -0.00007 0.00009 0.00010 118 4ZZ 0.00000 0.00025 0.00017 0.00002 -0.00003 119 4XY 0.00006 -0.00014 -0.00007 0.00014 0.00004 120 4XZ -0.00017 -0.00021 0.00009 0.00010 -0.00001 121 4YZ 0.00010 -0.00007 -0.00006 0.00000 0.00003 122 16 O 1S 0.00019 0.00002 0.00027 0.00029 -0.00006 123 2S -0.00018 0.00018 -0.00052 -0.00057 0.00025 124 2PX 0.00100 0.00218 -0.00127 -0.00288 0.00027 125 2PY -0.00080 -0.00084 0.00000 -0.00018 0.00059 126 2PZ 0.00021 0.00072 -0.00065 -0.00066 0.00103 127 3S -0.00095 0.00030 -0.00170 -0.00187 -0.00032 128 3PX 0.00054 0.00148 -0.00115 -0.00220 -0.00010 129 3PY -0.00042 -0.00065 0.00008 0.00003 0.00048 130 3PZ 0.00044 0.00068 -0.00052 -0.00064 0.00096 131 4XX 0.00001 -0.00002 0.00009 0.00011 0.00001 132 4YY 0.00007 0.00002 -0.00001 0.00002 0.00002 133 4ZZ 0.00001 0.00001 0.00002 0.00002 0.00006 134 4XY -0.00006 -0.00011 0.00005 0.00012 -0.00002 135 4XZ 0.00001 -0.00004 0.00001 0.00001 -0.00001 136 4YZ 0.00003 -0.00002 0.00001 0.00001 -0.00002 137 17 C 1S -0.00001 -0.00008 0.00004 -0.00011 0.00006 138 2S -0.00019 0.00018 -0.00004 0.00014 -0.00024 139 2PX -0.00028 -0.00014 0.00000 0.00044 -0.00022 140 2PY 0.00036 -0.00001 0.00055 0.00072 0.00002 141 2PZ -0.00014 0.00028 -0.00003 -0.00041 0.00003 142 3S -0.00025 0.00023 -0.00004 0.00029 -0.00035 143 3PX 0.00020 -0.00058 0.00002 0.00026 -0.00001 144 3PY 0.00006 -0.00003 0.00053 0.00043 -0.00004 145 3PZ -0.00013 0.00070 -0.00007 -0.00056 0.00008 146 4XX 0.00009 0.00008 0.00001 -0.00012 0.00002 147 4YY -0.00005 -0.00005 0.00000 0.00009 0.00004 148 4ZZ -0.00001 -0.00003 0.00001 0.00002 -0.00005 149 4XY 0.00004 0.00007 -0.00008 -0.00005 0.00002 150 4XZ -0.00002 -0.00002 0.00000 0.00001 0.00002 151 4YZ 0.00000 0.00002 -0.00006 -0.00008 0.00004 152 18 C 1S -0.00002 -0.00038 0.00019 -0.00015 0.00001 153 2S 0.00006 0.00094 -0.00070 0.00009 0.00002 154 2PX -0.00077 0.00083 -0.00041 0.00071 -0.00050 155 2PY 0.00139 -0.00047 0.00073 0.00075 0.00145 156 2PZ 0.00014 0.00092 -0.00040 -0.00027 -0.00021 157 3S 0.00041 0.00238 -0.00173 0.00082 -0.00178 158 3PX -0.00030 0.00084 0.00045 0.00033 -0.00023 159 3PY 0.00120 -0.00047 0.00063 0.00080 0.00114 160 3PZ -0.00040 0.00088 -0.00037 0.00025 -0.00056 161 4XX 0.00005 0.00003 0.00032 -0.00003 -0.00015 162 4YY -0.00002 -0.00003 -0.00007 0.00005 0.00008 163 4ZZ -0.00006 -0.00002 -0.00014 -0.00001 0.00005 164 4XY -0.00005 -0.00012 0.00012 0.00007 -0.00004 165 4XZ -0.00001 0.00002 -0.00007 0.00003 -0.00002 166 4YZ -0.00007 -0.00008 0.00009 0.00006 -0.00006 167 19 H 1S -0.00004 0.00114 0.00050 0.00063 0.00027 168 2S -0.00012 0.00273 0.00045 -0.00063 -0.00044 169 20 H 1S -0.00013 -0.00006 0.00001 0.00001 -0.00019 170 2S 0.00010 -0.00102 0.00011 0.00046 -0.00016 171 21 H 1S 0.00030 0.00025 -0.00001 -0.00044 0.00010 172 2S 0.00059 0.00008 0.00000 -0.00068 0.00028 173 22 H 1S -0.00057 -0.00026 -0.00030 0.00019 -0.00012 174 2S -0.00072 -0.00075 0.00005 0.00049 0.00036 175 23 O 1S -0.00001 0.00003 -0.00028 -0.00003 -0.00001 176 2S -0.00003 -0.00001 0.00068 0.00011 -0.00014 177 2PX 0.00035 0.00025 0.00141 -0.00041 -0.00055 178 2PY -0.00029 -0.00033 0.00006 -0.00037 -0.00026 179 2PZ -0.00029 0.00027 0.00025 0.00031 0.00011 180 3S 0.00015 -0.00008 0.00191 0.00013 0.00074 181 3PX 0.00027 -0.00009 0.00129 -0.00025 -0.00011 182 3PY -0.00036 -0.00004 0.00009 -0.00047 -0.00020 183 3PZ -0.00012 0.00014 0.00016 0.00020 0.00005 184 4XX -0.00002 0.00005 -0.00006 -0.00002 -0.00004 185 4YY -0.00003 0.00002 -0.00002 0.00000 -0.00007 186 4ZZ -0.00005 -0.00003 -0.00002 0.00005 -0.00006 187 4XY 0.00005 0.00000 0.00006 -0.00002 0.00001 188 4XZ 0.00001 0.00000 -0.00002 0.00001 0.00001 189 4YZ -0.00004 0.00001 0.00002 0.00002 -0.00002 76 77 78 79 80 76 6 C 1S 2.05162 77 2S -0.05387 0.30577 78 2PX -0.00226 0.00445 0.39274 79 2PY 0.00214 -0.00106 -0.00769 0.38064 80 2PZ 0.00053 0.00085 0.01096 0.00325 0.40359 81 3S -0.19026 0.28969 -0.04299 0.00142 0.01765 82 3PX 0.00418 -0.00054 0.19122 -0.00183 0.00279 83 3PY -0.00050 -0.00392 -0.00380 0.17640 -0.00154 84 3PZ 0.00047 -0.00235 0.00029 0.00062 0.17972 85 4XX -0.01665 -0.00262 0.00147 -0.00886 0.01483 86 4YY -0.01546 -0.00526 -0.00003 0.01569 0.00043 87 4ZZ -0.01753 -0.00064 0.00277 -0.01029 -0.01731 88 4XY 0.00153 -0.00317 -0.01213 0.00121 -0.00194 89 4XZ -0.00108 0.00274 0.01576 -0.00126 0.00436 90 4YZ -0.00072 0.00137 -0.00167 -0.00096 -0.01444 91 7 H 1S 0.00869 -0.01779 0.01915 0.02584 -0.01202 92 2S 0.00882 -0.01732 0.03924 0.05010 -0.02172 93 8 H 1S -0.00265 0.00756 -0.01670 -0.00567 0.00834 94 2S -0.00323 0.01108 -0.02984 -0.01182 0.02430 95 9 H 1S -0.00049 0.00033 -0.00113 0.00115 0.00014 96 2S 0.00042 -0.00294 0.00675 -0.00046 -0.00702 97 10 H 1S -0.00740 0.01396 -0.00434 0.03465 0.00166 98 2S -0.00879 0.01752 -0.01934 0.05644 0.00950 99 11 H 1S 0.00894 -0.02199 0.00349 -0.02901 0.02023 100 2S 0.01078 -0.02343 0.01093 -0.05347 0.03339 101 12 H 1S -0.05405 0.10614 0.21064 -0.09043 0.13866 102 2S -0.00822 0.02620 0.18637 -0.07389 0.12009 103 13 H 1S -0.05281 0.10156 0.00875 -0.09027 -0.25157 104 2S -0.00546 0.01887 0.01037 -0.07534 -0.22902 105 14 H 1S 0.00772 -0.01921 -0.01933 -0.02839 -0.01278 106 2S 0.00965 -0.02081 -0.02580 -0.05021 -0.03035 107 15 C 1S -0.00201 0.00397 -0.00509 0.00309 0.00355 108 2S 0.00390 -0.00723 0.00906 -0.00551 -0.00458 109 2PX 0.00729 -0.01334 0.01771 -0.01210 -0.00922 110 2PY -0.00199 0.00525 -0.01241 -0.00171 0.00306 111 2PZ 0.00417 -0.00736 0.00815 -0.00750 -0.00736 112 3S 0.00650 -0.01532 0.03117 -0.01696 -0.03990 113 3PX 0.00473 -0.01212 0.01527 -0.00555 -0.00786 114 3PY -0.00015 0.00220 -0.01316 0.00104 0.00019 115 3PZ 0.00338 -0.00393 0.00748 -0.01590 -0.01180 116 4XX -0.00012 0.00009 -0.00020 -0.00090 -0.00090 117 4YY -0.00002 0.00014 0.00074 0.00145 0.00016 118 4ZZ -0.00031 0.00070 -0.00081 -0.00036 0.00098 119 4XY 0.00008 0.00014 -0.00023 -0.00040 -0.00020 120 4XZ 0.00045 -0.00064 0.00086 -0.00087 -0.00022 121 4YZ -0.00014 0.00016 -0.00053 0.00107 -0.00009 122 16 O 1S -0.00034 0.00111 -0.00097 0.00031 -0.00001 123 2S 0.00064 -0.00247 0.00324 -0.00127 -0.00130 124 2PX -0.00265 0.00455 -0.00740 0.00269 0.00229 125 2PY 0.00188 -0.00037 0.00359 -0.00288 -0.00251 126 2PZ -0.00015 -0.00063 0.00129 0.00248 0.00141 127 3S 0.00284 -0.00839 0.00669 0.00018 0.00480 128 3PX -0.00171 0.00246 -0.00523 0.00436 0.00530 129 3PY 0.00101 0.00012 0.00509 -0.00085 -0.00178 130 3PZ -0.00083 0.00107 -0.00028 0.00284 0.00154 131 4XX -0.00003 0.00002 -0.00004 -0.00021 -0.00008 132 4YY -0.00009 0.00007 0.00020 0.00007 -0.00058 133 4ZZ -0.00006 0.00012 0.00045 -0.00035 -0.00039 134 4XY 0.00005 -0.00008 0.00025 -0.00004 -0.00012 135 4XZ -0.00005 0.00009 0.00004 0.00007 0.00011 136 4YZ -0.00004 0.00012 -0.00017 0.00010 -0.00003 137 17 C 1S -0.00051 0.00063 -0.00143 -0.00128 0.00033 138 2S 0.00136 -0.00245 0.00425 0.00190 -0.00039 139 2PX 0.00216 -0.00352 0.00596 0.00306 -0.00087 140 2PY -0.00305 0.00426 -0.01099 -0.00262 -0.00013 141 2PZ 0.00002 -0.00052 -0.00188 -0.00155 -0.00366 142 3S 0.00266 -0.00502 0.01119 0.00897 -0.00436 143 3PX -0.00115 0.00260 -0.00251 0.00301 0.00509 144 3PY -0.00157 0.00337 -0.00924 -0.00172 0.00073 145 3PZ -0.00016 -0.00078 -0.00440 -0.00159 -0.00220 146 4XX -0.00058 0.00124 -0.00223 -0.00067 0.00079 147 4YY 0.00035 -0.00087 0.00128 0.00026 0.00011 148 4ZZ 0.00018 -0.00021 0.00097 0.00011 -0.00080 149 4XY 0.00007 -0.00046 0.00114 0.00035 -0.00021 150 4XZ -0.00001 -0.00013 0.00015 -0.00025 0.00027 151 4YZ 0.00025 -0.00009 0.00091 0.00031 -0.00055 152 18 C 1S -0.00404 0.00640 -0.01480 -0.00214 -0.00331 153 2S 0.00789 -0.01540 0.03497 0.00609 0.00518 154 2PX 0.00774 -0.02111 0.02717 0.00203 0.00395 155 2PY -0.00357 0.00684 -0.01679 -0.00384 -0.00779 156 2PZ 0.00121 -0.00078 0.01964 -0.00375 -0.01315 157 3S 0.01382 -0.02488 0.06266 0.00296 0.04178 158 3PX 0.00453 -0.00302 -0.00045 -0.00644 -0.00015 159 3PY -0.00197 0.00622 -0.02373 -0.00020 -0.01075 160 3PZ -0.00091 -0.00358 0.02090 -0.01373 -0.00202 161 4XX -0.00207 0.00420 -0.01158 -0.00253 0.00207 162 4YY 0.00038 -0.00133 0.00288 0.00104 -0.00081 163 4ZZ 0.00052 -0.00168 0.00427 0.00096 -0.00047 164 4XY -0.00032 0.00069 -0.00151 -0.00011 0.00011 165 4XZ 0.00077 -0.00155 0.00270 0.00046 0.00054 166 4YZ 0.00019 -0.00021 -0.00067 -0.00093 0.00088 167 19 H 1S -0.00116 0.00282 -0.00386 -0.00157 0.00448 168 2S -0.00228 0.00543 -0.00532 -0.00839 0.00951 169 20 H 1S 0.00087 -0.00115 0.00296 0.00036 -0.00368 170 2S -0.00021 0.00203 0.00242 -0.00098 0.00024 171 21 H 1S -0.00231 0.00442 -0.00839 -0.00219 0.00339 172 2S -0.00467 0.00897 -0.01793 -0.00386 0.00842 173 22 H 1S 0.00416 -0.00962 0.01323 0.00375 0.00763 174 2S 0.00046 -0.00469 0.00563 -0.00589 -0.00817 175 23 O 1S 0.00138 -0.00286 0.00803 0.00230 -0.00008 176 2S -0.00355 0.00617 -0.01629 -0.00542 0.00290 177 2PX -0.01012 0.02370 -0.04904 -0.01267 0.01105 178 2PY 0.00155 0.00570 -0.00129 0.00159 -0.00248 179 2PZ -0.00120 -0.00281 -0.01059 -0.00190 0.01357 180 3S -0.00474 0.01662 -0.05518 -0.01222 -0.01042 181 3PX -0.00672 0.01873 -0.04362 -0.00808 0.00345 182 3PY 0.00081 0.00443 -0.00469 -0.00083 -0.00265 183 3PZ -0.00165 -0.00086 -0.00852 -0.00093 0.01292 184 4XX 0.00009 -0.00071 0.00250 0.00025 0.00059 185 4YY -0.00018 -0.00030 0.00082 0.00022 0.00069 186 4ZZ -0.00020 -0.00080 0.00126 -0.00007 0.00106 187 4XY -0.00040 0.00124 -0.00219 -0.00064 0.00019 188 4XZ -0.00003 -0.00004 0.00038 0.00011 -0.00010 189 4YZ -0.00002 -0.00016 -0.00037 -0.00023 0.00066 81 82 83 84 85 81 3S 0.32721 82 3PX -0.03411 0.09913 83 3PY -0.00115 -0.00011 0.08829 84 3PZ 0.01056 -0.00421 -0.00114 0.08414 85 4XX -0.00134 0.00112 -0.00368 0.00610 0.00126 86 4YY -0.00454 -0.00014 0.00625 0.00029 -0.00030 87 4ZZ -0.00041 0.00129 -0.00415 -0.00739 -0.00038 88 4XY -0.00222 -0.00604 0.00100 -0.00065 -0.00011 89 4XZ 0.00133 0.00741 -0.00099 0.00169 0.00029 90 4YZ 0.00110 -0.00064 -0.00050 -0.00652 -0.00050 91 7 H 1S -0.05336 0.01809 0.00520 -0.00984 -0.00208 92 2S -0.04330 0.02309 0.01329 -0.01244 -0.00391 93 8 H 1S 0.01381 -0.01771 -0.00747 -0.00003 0.00141 94 2S 0.01763 -0.02376 -0.01098 0.00757 0.00265 95 9 H 1S 0.00392 -0.00043 0.00273 0.00103 0.00010 96 2S -0.00176 0.00476 0.00209 -0.00241 -0.00046 97 10 H 1S 0.05192 -0.00357 0.03527 0.00050 -0.00033 98 2S 0.05267 -0.00913 0.04399 0.00224 -0.00035 99 11 H 1S -0.03327 -0.00228 -0.01503 0.01238 0.00155 100 2S -0.03207 0.00218 -0.02064 0.01765 0.00320 101 12 H 1S 0.08317 0.10111 -0.04434 0.05779 0.00767 102 2S 0.00251 0.09149 -0.03464 0.04907 0.00767 103 13 H 1S 0.08660 0.00421 -0.04059 -0.11198 -0.00817 104 2S 0.00460 0.00516 -0.03145 -0.09863 -0.00784 105 14 H 1S -0.02354 -0.01520 -0.01562 -0.00382 -0.00012 106 2S -0.02443 -0.01605 -0.02014 -0.01175 0.00015 107 15 C 1S 0.00640 -0.00107 0.00178 0.00186 0.00011 108 2S -0.01287 0.00281 -0.00199 -0.00115 -0.00032 109 2PX -0.04812 0.01537 -0.00985 -0.00349 0.00049 110 2PY -0.00273 -0.00378 0.00450 0.00887 0.00131 111 2PZ -0.03182 0.00653 -0.00085 -0.00365 -0.00080 112 3S -0.02409 0.01008 -0.01165 -0.01615 -0.00180 113 3PX -0.02163 0.00772 -0.00347 -0.00294 0.00002 114 3PY -0.00464 -0.00211 0.00605 0.00261 0.00096 115 3PZ -0.01306 0.00414 -0.00708 -0.00477 -0.00003 116 4XX -0.00074 0.00004 -0.00050 -0.00014 -0.00009 117 4YY 0.00038 0.00080 0.00129 -0.00025 0.00004 118 4ZZ 0.00199 -0.00099 -0.00052 0.00062 0.00008 119 4XY 0.00056 -0.00033 -0.00004 0.00046 -0.00019 120 4XZ -0.00289 0.00092 -0.00083 -0.00019 0.00000 121 4YZ 0.00050 -0.00066 0.00090 0.00027 -0.00021 122 16 O 1S -0.00081 0.00027 -0.00041 0.00099 -0.00007 123 2S 0.00248 -0.00064 0.00141 -0.00299 0.00025 124 2PX 0.01723 -0.00598 0.00487 0.00035 -0.00016 125 2PY -0.02037 0.01342 -0.00969 -0.00863 -0.00004 126 2PZ 0.00800 -0.00175 -0.00157 -0.00398 0.00014 127 3S -0.00253 0.00025 -0.00021 -0.00050 0.00006 128 3PX 0.01011 -0.00347 0.00385 0.00092 0.00003 129 3PY -0.01439 0.01092 -0.00656 -0.00701 0.00005 130 3PZ 0.01074 -0.00244 -0.00062 -0.00246 0.00007 131 4XX 0.00042 -0.00023 -0.00005 0.00022 0.00000 132 4YY 0.00034 -0.00018 0.00067 0.00014 0.00000 133 4ZZ -0.00016 0.00055 -0.00030 -0.00047 0.00007 134 4XY -0.00091 0.00040 -0.00014 0.00009 0.00006 135 4XZ -0.00015 0.00005 -0.00004 0.00001 -0.00001 136 4YZ 0.00006 0.00001 0.00003 0.00006 -0.00004 137 17 C 1S 0.00441 -0.00195 -0.00174 -0.00054 -0.00013 138 2S -0.01066 0.00371 0.00450 0.00153 0.00046 139 2PX -0.02253 0.00720 0.00801 -0.00182 0.00085 140 2PY 0.01986 -0.01115 -0.00185 -0.00036 -0.00069 141 2PZ -0.00499 0.00110 -0.00019 -0.00543 -0.00078 142 3S -0.01702 0.00755 0.00930 -0.00024 0.00043 143 3PX 0.00293 -0.00166 0.00166 0.00282 0.00040 144 3PY 0.00174 -0.00256 -0.00222 -0.00177 -0.00023 145 3PZ 0.00303 -0.00449 -0.00037 0.00136 -0.00081 146 4XX 0.00438 -0.00203 -0.00105 0.00150 -0.00016 147 4YY 0.00007 -0.00003 0.00010 0.00019 0.00011 148 4ZZ -0.00394 0.00212 0.00056 -0.00179 0.00002 149 4XY 0.00012 0.00035 0.00061 -0.00099 0.00006 150 4XZ 0.00141 -0.00048 -0.00049 0.00036 0.00002 151 4YZ -0.00333 0.00212 0.00020 -0.00163 0.00010 152 18 C 1S 0.01910 -0.01468 -0.00435 -0.00347 -0.00197 153 2S -0.03643 0.02745 0.00839 0.00265 0.00397 154 2PX -0.03239 0.01862 0.01555 -0.00878 0.00848 155 2PY 0.02207 -0.01142 -0.00591 -0.01279 -0.00300 156 2PZ -0.01177 0.02600 -0.00275 -0.01971 0.00481 157 3S -0.03691 0.03699 0.01464 0.01934 0.00546 158 3PX 0.00073 -0.00344 0.00144 0.00275 0.00282 159 3PY 0.01569 -0.01088 0.00009 -0.00853 -0.00152 160 3PZ -0.00439 0.01374 -0.00616 -0.00379 0.00205 161 4XX 0.00216 -0.00377 -0.00140 -0.00020 0.00014 162 4YY -0.00080 0.00059 0.00012 -0.00058 -0.00023 163 4ZZ 0.00007 0.00088 0.00072 0.00130 -0.00012 164 4XY 0.00211 -0.00128 -0.00073 0.00053 -0.00025 165 4XZ -0.00432 0.00295 0.00129 -0.00186 0.00050 166 4YZ -0.00119 -0.00039 -0.00004 0.00064 -0.00002 167 19 H 1S 0.01260 -0.00351 -0.00204 0.00335 0.00117 168 2S 0.01785 -0.00445 -0.00695 0.00441 0.00189 169 20 H 1S -0.01644 0.00772 0.00281 -0.00734 -0.00002 170 2S -0.01638 0.01097 0.00007 -0.01112 0.00057 171 21 H 1S 0.02124 -0.00911 -0.00520 0.00660 -0.00057 172 2S 0.03727 -0.01743 -0.00884 0.01116 -0.00089 173 22 H 1S -0.01062 -0.00064 0.00583 0.01638 -0.00073 174 2S 0.00470 -0.00791 -0.00164 0.01098 -0.00236 175 23 O 1S -0.00666 0.00418 0.00412 -0.00090 0.00039 176 2S 0.00858 -0.00552 -0.00928 0.00350 -0.00067 177 2PX 0.05486 -0.03478 -0.01850 0.03033 -0.00363 178 2PY -0.05049 0.02313 0.00310 -0.00674 0.00040 179 2PZ 0.06749 -0.04151 -0.00474 0.04287 -0.00057 180 3S 0.03563 -0.03091 -0.01503 -0.00247 -0.00156 181 3PX 0.04373 -0.03136 -0.01193 0.02064 -0.00261 182 3PY -0.03423 0.01394 0.00086 -0.00485 0.00022 183 3PZ 0.05175 -0.03105 -0.00467 0.03317 -0.00102 184 4XX -0.00041 0.00127 -0.00010 0.00083 0.00013 185 4YY -0.00402 0.00184 0.00055 -0.00020 0.00005 186 4ZZ -0.00075 0.00035 0.00016 0.00057 0.00001 187 4XY 0.00177 -0.00109 -0.00079 0.00073 -0.00017 188 4XZ 0.00130 -0.00029 -0.00006 0.00015 0.00006 189 4YZ 0.00191 -0.00133 -0.00016 0.00166 0.00004 86 87 88 89 90 86 4YY 0.00125 87 4ZZ -0.00040 0.00143 88 4XY 0.00020 -0.00006 0.00086 89 4XZ -0.00002 -0.00021 -0.00056 0.00088 90 4YZ -0.00013 0.00063 0.00003 -0.00017 0.00089 91 7 H 1S 0.00621 -0.00137 0.00485 -0.00014 -0.00258 92 2S 0.00669 -0.00148 0.00269 0.00126 -0.00158 93 8 H 1S 0.00008 -0.00170 0.00038 0.00152 -0.00020 94 2S -0.00024 -0.00298 0.00080 0.00161 -0.00079 95 9 H 1S -0.00036 0.00065 -0.00086 -0.00063 0.00028 96 2S -0.00067 0.00171 -0.00174 -0.00107 0.00103 97 10 H 1S -0.00010 -0.00064 0.00157 -0.00025 -0.00095 98 2S 0.00041 -0.00177 0.00217 -0.00086 -0.00132 99 11 H 1S 0.00194 -0.00061 0.00002 0.00002 -0.00770 100 2S -0.00138 0.00013 -0.00031 0.00046 -0.00741 101 12 H 1S -0.00517 -0.00227 -0.00898 0.01119 -0.00515 102 2S -0.00369 -0.00259 -0.00767 0.00963 -0.00511 103 13 H 1S -0.00563 0.01394 -0.00071 -0.00148 0.01029 104 2S -0.00413 0.01341 0.00005 -0.00261 0.00953 105 14 H 1S 0.00231 0.00077 0.00647 -0.00138 0.00456 106 2S -0.00085 0.00269 0.00594 -0.00189 0.00482 107 15 C 1S -0.00002 -0.00038 -0.00019 -0.00015 -0.00001 108 2S 0.00006 0.00094 0.00070 0.00009 -0.00003 109 2PX -0.00077 0.00083 0.00041 0.00071 0.00050 110 2PY -0.00139 0.00047 0.00073 -0.00075 0.00145 111 2PZ 0.00014 0.00092 0.00040 -0.00027 0.00021 112 3S 0.00041 0.00238 0.00173 0.00082 0.00178 113 3PX -0.00030 0.00084 -0.00045 0.00033 0.00023 114 3PY -0.00120 0.00047 0.00063 -0.00080 0.00114 115 3PZ -0.00040 0.00088 0.00037 0.00025 0.00056 116 4XX 0.00005 0.00003 -0.00032 -0.00003 0.00015 117 4YY -0.00002 -0.00003 0.00007 0.00005 -0.00008 118 4ZZ -0.00006 -0.00002 0.00014 -0.00001 -0.00005 119 4XY 0.00005 0.00012 0.00012 -0.00007 -0.00004 120 4XZ -0.00001 0.00002 0.00007 0.00003 0.00002 121 4YZ 0.00007 0.00008 0.00009 -0.00006 -0.00006 122 16 O 1S -0.00001 0.00003 0.00028 -0.00003 0.00001 123 2S -0.00003 -0.00001 -0.00068 0.00011 0.00014 124 2PX 0.00035 0.00025 -0.00141 -0.00041 0.00055 125 2PY 0.00029 0.00033 0.00006 0.00037 -0.00026 126 2PZ -0.00029 0.00027 -0.00025 0.00031 -0.00011 127 3S 0.00015 -0.00008 -0.00191 0.00013 -0.00074 128 3PX 0.00027 -0.00009 -0.00129 -0.00025 0.00011 129 3PY 0.00036 0.00004 0.00009 0.00047 -0.00020 130 3PZ -0.00012 0.00014 -0.00016 0.00020 -0.00005 131 4XX -0.00002 0.00005 0.00006 -0.00002 0.00004 132 4YY -0.00003 0.00002 0.00002 0.00000 0.00007 133 4ZZ -0.00005 -0.00003 0.00002 0.00005 0.00006 134 4XY -0.00005 0.00000 0.00006 0.00002 0.00001 135 4XZ 0.00001 0.00000 0.00002 0.00001 -0.00001 136 4YZ 0.00004 -0.00001 0.00002 -0.00002 -0.00002 137 17 C 1S -0.00001 -0.00008 -0.00004 -0.00011 -0.00006 138 2S -0.00019 0.00018 0.00004 0.00014 0.00024 139 2PX -0.00028 -0.00014 0.00000 0.00044 0.00022 140 2PY -0.00036 0.00001 0.00055 -0.00072 0.00002 141 2PZ -0.00014 0.00028 0.00003 -0.00041 -0.00003 142 3S -0.00025 0.00023 0.00004 0.00029 0.00035 143 3PX 0.00020 -0.00058 -0.00002 0.00026 0.00001 144 3PY -0.00006 0.00003 0.00053 -0.00043 -0.00004 145 3PZ -0.00013 0.00070 0.00007 -0.00056 -0.00008 146 4XX 0.00009 0.00008 -0.00001 -0.00012 -0.00002 147 4YY -0.00005 -0.00005 0.00000 0.00009 -0.00004 148 4ZZ -0.00002 -0.00003 -0.00001 0.00002 0.00005 149 4XY -0.00004 -0.00007 -0.00008 0.00005 0.00002 150 4XZ -0.00002 -0.00002 0.00000 0.00001 -0.00002 151 4YZ 0.00000 -0.00002 -0.00006 0.00008 0.00004 152 18 C 1S 0.00019 0.00035 0.00048 -0.00108 0.00008 153 2S -0.00072 -0.00120 -0.00118 0.00272 -0.00021 154 2PX -0.00296 -0.00395 -0.00091 0.00312 0.00053 155 2PY 0.00080 0.00095 0.00056 -0.00129 -0.00099 156 2PZ -0.00115 -0.00194 -0.00088 0.00101 0.00114 157 3S -0.00158 -0.00187 -0.00194 0.00383 -0.00237 158 3PX -0.00155 -0.00103 0.00006 0.00115 0.00022 159 3PY 0.00008 0.00094 0.00083 -0.00151 -0.00001 160 3PZ -0.00080 -0.00017 -0.00075 0.00080 0.00010 161 4XX -0.00014 -0.00015 0.00031 -0.00041 0.00002 162 4YY 0.00023 -0.00001 0.00007 0.00009 -0.00010 163 4ZZ 0.00000 0.00025 -0.00017 0.00002 0.00003 164 4XY -0.00006 0.00014 -0.00007 -0.00014 0.00004 165 4XZ -0.00017 -0.00021 -0.00009 0.00010 0.00001 166 4YZ -0.00010 0.00007 -0.00006 0.00000 0.00003 167 19 H 1S -0.00057 -0.00026 0.00030 0.00019 0.00012 168 2S -0.00072 -0.00075 -0.00005 0.00049 -0.00036 169 20 H 1S -0.00013 -0.00006 -0.00001 0.00001 0.00019 170 2S 0.00010 -0.00102 -0.00011 0.00046 0.00016 171 21 H 1S 0.00030 0.00025 0.00001 -0.00044 -0.00010 172 2S 0.00059 0.00008 0.00000 -0.00068 -0.00028 173 22 H 1S -0.00004 0.00114 -0.00050 0.00063 -0.00027 174 2S -0.00012 0.00273 -0.00045 -0.00063 0.00044 175 23 O 1S 0.00019 0.00002 -0.00027 0.00029 0.00006 176 2S -0.00018 0.00018 0.00052 -0.00057 -0.00025 177 2PX 0.00100 0.00218 0.00127 -0.00288 -0.00027 178 2PY 0.00080 0.00084 0.00000 0.00018 0.00059 179 2PZ 0.00021 0.00072 0.00065 -0.00066 -0.00103 180 3S -0.00095 0.00030 0.00170 -0.00187 0.00032 181 3PX 0.00054 0.00148 0.00115 -0.00220 0.00010 182 3PY 0.00042 0.00065 0.00008 -0.00003 0.00048 183 3PZ 0.00044 0.00068 0.00052 -0.00064 -0.00096 184 4XX 0.00001 -0.00002 -0.00009 0.00011 -0.00001 185 4YY 0.00007 0.00002 0.00001 0.00002 -0.00002 186 4ZZ 0.00001 0.00001 -0.00002 0.00002 -0.00006 187 4XY 0.00006 0.00011 0.00005 -0.00012 -0.00002 188 4XZ 0.00001 -0.00004 -0.00001 0.00001 0.00001 189 4YZ -0.00003 0.00002 0.00001 -0.00001 -0.00002 91 92 93 94 95 91 7 H 1S 0.21796 92 2S 0.17369 0.16020 93 8 H 1S -0.02040 -0.02086 0.21556 94 2S -0.02383 -0.02463 0.16947 0.15352 95 9 H 1S -0.00996 -0.02070 -0.02176 -0.02617 0.21556 96 2S -0.01776 -0.02685 -0.02617 -0.03360 0.16947 97 10 H 1S 0.00057 -0.00174 -0.00996 -0.01776 -0.02040 98 2S -0.00174 0.00050 -0.02070 -0.02685 -0.02086 99 11 H 1S -0.00620 -0.01600 0.00318 0.01053 -0.00690 100 2S -0.01338 -0.02391 0.00761 0.01882 -0.01854 101 12 H 1S -0.01352 -0.01064 0.00224 0.00443 -0.00077 102 2S -0.01336 -0.01061 0.00936 0.01175 -0.00068 103 13 H 1S -0.01089 -0.00851 -0.00690 -0.01680 0.00318 104 2S -0.00988 -0.00793 -0.01854 -0.03055 0.00761 105 14 H 1S -0.00607 -0.01495 -0.00077 -0.00060 0.00224 106 2S -0.01181 -0.01961 -0.00068 -0.00127 0.00936 107 15 C 1S -0.00681 -0.00966 -0.00034 0.00065 -0.00266 108 2S 0.01375 0.01975 -0.00055 -0.00454 0.00913 109 2PX 0.00413 0.01159 0.00035 -0.00649 0.01675 110 2PY -0.03428 -0.06708 -0.00023 0.00180 0.00631 111 2PZ 0.00224 0.01321 0.00012 -0.00730 0.01336 112 3S 0.04639 0.05582 0.00693 0.00183 0.00905 113 3PX 0.00167 0.00255 -0.00088 -0.00668 0.02052 114 3PY -0.03071 -0.04596 -0.00280 -0.00222 0.00884 115 3PZ -0.00250 0.00023 0.00380 0.00231 -0.00150 116 4XX -0.00078 -0.00069 -0.00005 -0.00052 0.00189 117 4YY 0.00036 0.00120 -0.00032 -0.00062 -0.00002 118 4ZZ -0.00056 -0.00209 0.00084 0.00182 -0.00225 119 4XY 0.00162 0.00149 -0.00083 -0.00166 0.00047 120 4XZ 0.00046 0.00153 0.00053 0.00080 -0.00043 121 4YZ 0.00116 0.00162 -0.00055 -0.00136 0.00013 122 16 O 1S 0.00017 -0.00120 0.00014 -0.00013 -0.00056 123 2S -0.00189 0.00070 -0.00045 0.00067 -0.00061 124 2PX -0.00876 -0.02390 -0.00028 -0.00151 -0.00039 125 2PY 0.01093 0.01366 0.00076 0.00292 -0.00419 126 2PZ 0.00497 -0.00316 0.00062 -0.00504 -0.00892 127 3S 0.00059 0.01026 -0.00229 -0.00447 0.01228 128 3PX -0.00675 -0.01757 -0.00053 -0.00230 0.00312 129 3PY 0.01021 0.01216 0.00046 0.00240 -0.00536 130 3PZ 0.00437 -0.00230 0.00042 -0.00329 -0.00783 131 4XX -0.00061 -0.00094 -0.00016 -0.00024 -0.00016 132 4YY -0.00047 -0.00092 -0.00014 -0.00013 -0.00049 133 4ZZ -0.00050 -0.00068 0.00000 0.00042 -0.00109 134 4XY -0.00060 -0.00075 0.00013 0.00029 -0.00006 135 4XZ 0.00017 0.00010 -0.00004 -0.00027 0.00025 136 4YZ 0.00042 0.00097 -0.00004 0.00006 0.00025 137 17 C 1S 0.00072 0.00382 0.00033 -0.00065 0.00033 138 2S -0.00265 -0.01176 -0.00073 0.00149 -0.00073 139 2PX 0.00018 -0.00855 -0.00105 0.00152 -0.00105 140 2PY -0.00501 0.00272 0.00131 -0.00094 -0.00131 141 2PZ 0.00263 0.01293 -0.00356 -0.00032 -0.00356 142 3S -0.00458 -0.01446 -0.00250 -0.00019 -0.00250 143 3PX -0.00116 -0.00537 -0.00031 0.00030 -0.00031 144 3PY 0.00052 0.00029 0.00091 0.00138 -0.00091 145 3PZ 0.00104 0.00478 -0.00436 -0.00292 -0.00436 146 4XX -0.00057 -0.00119 0.00001 -0.00008 0.00001 147 4YY 0.00037 0.00118 -0.00016 -0.00037 -0.00016 148 4ZZ 0.00024 0.00062 0.00005 0.00031 0.00005 149 4XY -0.00014 0.00017 0.00005 -0.00036 -0.00005 150 4XZ -0.00031 0.00012 -0.00002 -0.00012 -0.00002 151 4YZ 0.00060 -0.00039 0.00031 0.00027 -0.00031 152 18 C 1S 0.00759 0.01082 -0.00266 -0.00384 -0.00034 153 2S -0.01768 -0.02156 0.00913 0.01407 -0.00055 154 2PX -0.02608 -0.03837 0.01675 0.02717 0.00035 155 2PY 0.02499 0.05954 -0.00632 -0.01239 0.00023 156 2PZ -0.01021 -0.02247 0.01336 0.02998 0.00012 157 3S -0.04052 -0.04236 0.00905 0.01223 0.00693 158 3PX -0.02332 -0.02497 0.02052 0.02636 -0.00088 159 3PY 0.00183 0.01147 -0.00884 -0.01177 0.00280 160 3PZ -0.00797 -0.01300 -0.00151 0.00445 0.00380 161 4XX -0.00131 -0.00328 0.00189 0.00300 -0.00005 162 4YY 0.00663 0.00828 -0.00002 -0.00056 -0.00032 163 4ZZ -0.00195 -0.00277 -0.00225 -0.00329 0.00084 164 4XY -0.00461 -0.00183 -0.00047 -0.00092 0.00083 165 4XZ 0.00011 -0.00124 -0.00043 -0.00033 0.00053 166 4YZ -0.00389 -0.00297 -0.00013 -0.00060 0.00055 167 19 H 1S -0.00661 -0.02014 0.00356 0.00980 -0.00846 168 2S -0.01461 -0.02958 0.00898 0.01946 -0.02087 169 20 H 1S 0.00137 0.00430 -0.00087 0.00183 -0.00087 170 2S 0.00278 0.00868 0.00444 0.00585 0.00444 171 21 H 1S -0.00267 -0.00404 0.00047 -0.00066 0.00047 172 2S -0.00242 -0.00243 -0.00043 -0.00196 -0.00043 173 22 H 1S -0.01465 -0.01717 -0.00846 -0.01633 0.00356 174 2S -0.01550 -0.01673 -0.02087 -0.03090 0.00898 175 23 O 1S 0.00233 -0.00525 -0.00056 -0.00002 0.00014 176 2S -0.00486 0.01018 -0.00061 -0.00149 -0.00045 177 2PX -0.01522 -0.01957 -0.00039 0.00553 -0.00028 178 2PY 0.00565 -0.02880 0.00419 0.00997 -0.00076 179 2PZ -0.00450 -0.00259 -0.00892 -0.00393 0.00062 180 3S -0.00955 0.01910 0.01228 0.01188 -0.00229 181 3PX -0.01271 -0.01506 0.00312 0.00743 -0.00053 182 3PY 0.00342 -0.02026 0.00536 0.00978 -0.00046 183 3PZ -0.00095 0.00205 -0.00782 -0.00568 0.00042 184 4XX -0.00103 -0.00154 -0.00016 0.00012 -0.00016 185 4YY 0.00143 -0.00087 -0.00049 -0.00030 -0.00014 186 4ZZ 0.00017 0.00012 -0.00109 -0.00146 0.00000 187 4XY -0.00007 -0.00001 0.00006 0.00033 -0.00013 188 4XZ 0.00006 -0.00024 0.00025 0.00046 -0.00004 189 4YZ -0.00096 -0.00121 -0.00025 0.00014 0.00004 96 97 98 99 100 96 2S 0.15352 97 10 H 1S -0.02383 0.21796 98 2S -0.02463 0.17369 0.16020 99 11 H 1S -0.01680 -0.01089 -0.00851 0.21524 100 2S -0.03055 -0.00988 -0.00793 0.17341 0.16241 101 12 H 1S -0.00060 -0.00607 -0.01495 0.01565 0.02851 102 2S -0.00127 -0.01181 -0.01961 0.03049 0.04201 103 13 H 1S 0.01053 -0.00620 -0.01600 -0.02615 -0.02780 104 2S 0.01882 -0.01338 -0.02391 -0.02780 -0.02799 105 14 H 1S 0.00443 -0.01352 -0.01064 -0.02463 -0.05031 106 2S 0.01175 -0.01336 -0.01061 -0.04646 -0.05212 107 15 C 1S -0.00384 0.00759 0.01082 0.00584 0.00243 108 2S 0.01407 -0.01768 -0.02156 -0.01210 -0.00763 109 2PX 0.02717 -0.02608 -0.03837 -0.01738 -0.01936 110 2PY 0.01238 -0.02498 -0.05954 -0.00725 0.00269 111 2PZ 0.02999 -0.01021 -0.02249 0.00051 -0.01778 112 3S 0.01223 -0.04052 -0.04236 -0.03669 -0.02622 113 3PX 0.02636 -0.02332 -0.02497 -0.00226 -0.00199 114 3PY 0.01177 -0.00183 -0.01147 -0.00878 -0.00402 115 3PZ 0.00445 -0.00797 -0.01300 0.00105 -0.00337 116 4XX 0.00300 -0.00131 -0.00328 -0.00006 -0.00224 117 4YY -0.00056 0.00663 0.00828 -0.00027 -0.00020 118 4ZZ -0.00329 -0.00195 -0.00277 0.00051 0.00267 119 4XY 0.00092 0.00461 0.00183 -0.00067 -0.00082 120 4XZ -0.00033 0.00011 -0.00124 -0.00131 -0.00182 121 4YZ 0.00060 0.00389 0.00297 0.00007 -0.00076 122 16 O 1S -0.00002 0.00233 -0.00525 -0.00134 0.00092 123 2S -0.00149 -0.00486 0.01018 0.00148 -0.00297 124 2PX 0.00553 -0.01522 -0.01957 0.00818 0.01342 125 2PY -0.00997 -0.00565 0.02880 -0.00157 -0.00310 126 2PZ -0.00393 -0.00450 -0.00258 -0.00317 0.01847 127 3S 0.01188 -0.00955 0.01910 0.01341 0.00221 128 3PX 0.00743 -0.01271 -0.01506 0.00884 0.01279 129 3PY -0.00978 -0.00342 0.02026 -0.00220 -0.00301 130 3PZ -0.00568 -0.00095 0.00205 -0.00330 0.01265 131 4XX 0.00012 -0.00103 -0.00154 -0.00060 -0.00021 132 4YY -0.00030 0.00143 -0.00087 -0.00065 -0.00028 133 4ZZ -0.00146 0.00017 0.00012 -0.00069 -0.00009 134 4XY -0.00033 0.00007 0.00001 -0.00052 -0.00043 135 4XZ 0.00046 0.00006 -0.00024 -0.00005 -0.00015 136 4YZ -0.00014 0.00096 0.00121 0.00020 -0.00068 137 17 C 1S -0.00065 0.00072 0.00382 0.00012 -0.00124 138 2S 0.00149 -0.00265 -0.01176 -0.00037 0.00357 139 2PX 0.00152 0.00018 -0.00855 -0.00178 0.00198 140 2PY 0.00094 0.00501 -0.00272 -0.00226 0.00128 141 2PZ -0.00032 0.00263 0.01293 0.00253 0.00004 142 3S -0.00019 -0.00458 -0.01446 -0.00012 0.00559 143 3PX 0.00030 -0.00116 -0.00537 -0.00346 -0.00360 144 3PY -0.00138 -0.00053 -0.00029 -0.00039 0.00253 145 3PZ -0.00292 0.00104 0.00478 0.00278 0.00531 146 4XX -0.00008 -0.00057 -0.00119 0.00029 0.00039 147 4YY -0.00037 0.00038 0.00118 -0.00042 -0.00007 148 4ZZ 0.00031 0.00024 0.00062 0.00016 -0.00059 149 4XY 0.00036 0.00014 -0.00017 0.00017 0.00054 150 4XZ -0.00012 -0.00031 0.00012 -0.00010 -0.00012 151 4YZ -0.00027 -0.00060 0.00039 0.00000 0.00061 152 18 C 1S 0.00065 -0.00681 -0.00966 -0.00192 -0.00378 153 2S -0.00454 0.01375 0.01975 0.00302 0.00786 154 2PX -0.00649 0.00413 0.01159 0.00587 0.01396 155 2PY -0.00180 0.03427 0.06707 -0.00290 -0.01052 156 2PZ -0.00730 0.00224 0.01323 0.00586 0.01261 157 3S 0.00183 0.04639 0.05582 0.02596 0.03024 158 3PX -0.00668 0.00167 0.00255 0.00403 0.01037 159 3PY 0.00222 0.03071 0.04596 -0.00246 -0.00750 160 3PZ 0.00231 -0.00249 0.00024 0.00997 0.01119 161 4XX -0.00052 -0.00078 -0.00069 0.00111 0.00151 162 4YY -0.00062 0.00036 0.00120 -0.00053 -0.00081 163 4ZZ 0.00182 -0.00056 -0.00209 -0.00043 -0.00075 164 4XY 0.00166 -0.00162 -0.00149 -0.00046 -0.00081 165 4XZ 0.00080 0.00046 0.00153 0.00014 0.00027 166 4YZ 0.00136 -0.00116 -0.00162 -0.00010 -0.00061 167 19 H 1S -0.01633 -0.01465 -0.01717 -0.00275 0.01545 168 2S -0.03090 -0.01550 -0.01673 0.01325 0.03044 169 20 H 1S 0.00183 0.00137 0.00430 0.00102 -0.00170 170 2S 0.00585 0.00278 0.00868 -0.00213 -0.01147 171 21 H 1S -0.00066 -0.00267 -0.00404 0.00089 0.00108 172 2S -0.00196 -0.00242 -0.00243 -0.00024 -0.00110 173 22 H 1S 0.00980 -0.00661 -0.02014 -0.00254 -0.00453 174 2S 0.01946 -0.01461 -0.02958 -0.00532 -0.01149 175 23 O 1S -0.00013 0.00017 -0.00120 0.00024 0.00007 176 2S 0.00067 -0.00189 0.00070 0.00045 0.00080 177 2PX -0.00151 -0.00876 -0.02390 0.00099 0.00197 178 2PY -0.00292 -0.01093 -0.01366 -0.00073 0.00388 179 2PZ -0.00504 0.00496 -0.00316 -0.00083 -0.00083 180 3S -0.00447 0.00059 0.01026 -0.00496 -0.00168 181 3PX -0.00230 -0.00675 -0.01757 -0.00260 -0.00191 182 3PY -0.00240 -0.01021 -0.01216 0.00012 0.00458 183 3PZ -0.00329 0.00437 -0.00231 -0.00067 -0.00135 184 4XX -0.00024 -0.00061 -0.00094 0.00024 0.00049 185 4YY -0.00013 -0.00047 -0.00092 0.00044 0.00070 186 4ZZ 0.00042 -0.00050 -0.00068 0.00024 -0.00021 187 4XY -0.00029 0.00060 0.00075 -0.00004 -0.00012 188 4XZ -0.00027 0.00017 0.00010 -0.00004 -0.00002 189 4YZ -0.00006 -0.00042 -0.00097 0.00004 0.00021 101 102 103 104 105 101 12 H 1S 0.21494 102 2S 0.16739 0.14807 103 13 H 1S -0.02463 -0.04646 0.21524 104 2S -0.05031 -0.05212 0.17341 0.16241 105 14 H 1S -0.02765 -0.03112 0.01565 0.02851 0.21494 106 2S -0.03112 -0.03222 0.03049 0.04201 0.16739 107 15 C 1S 0.00060 0.00039 -0.00192 -0.00378 -0.00926 108 2S -0.00170 -0.00216 0.00302 0.00786 0.01998 109 2PX 0.00207 0.00629 0.00587 0.01396 0.02346 110 2PY -0.00298 -0.00335 0.00290 0.01052 0.01361 111 2PZ -0.00187 0.00182 0.00586 0.01261 0.01459 112 3S -0.00532 -0.00528 0.02596 0.03024 0.04394 113 3PX 0.00222 0.00592 0.00403 0.01037 0.00546 114 3PY -0.00638 -0.00566 0.00245 0.00749 0.01661 115 3PZ 0.00118 0.00208 0.00997 0.01119 0.01478 116 4XX 0.00029 0.00084 0.00111 0.00151 -0.00323 117 4YY 0.00013 0.00011 -0.00053 -0.00081 0.00012 118 4ZZ 0.00011 -0.00049 -0.00043 -0.00075 0.00105 119 4XY -0.00062 -0.00134 0.00046 0.00081 0.00087 120 4XZ 0.00007 0.00018 0.00014 0.00027 0.00174 121 4YZ -0.00086 -0.00114 0.00010 0.00061 -0.00004 122 16 O 1S -0.00093 -0.00225 0.00024 0.00007 0.00309 123 2S 0.00252 0.00571 0.00045 0.00080 -0.00538 124 2PX 0.00076 0.00016 0.00099 0.00197 -0.01946 125 2PY 0.00080 -0.00101 0.00073 -0.00388 0.00079 126 2PZ 0.00130 -0.00092 -0.00083 -0.00084 -0.00417 127 3S 0.00584 0.01217 -0.00496 -0.00168 -0.02486 128 3PX 0.00164 0.00196 -0.00260 -0.00191 -0.01889 129 3PY 0.00170 -0.00006 -0.00012 -0.00458 0.00208 130 3PZ 0.00078 -0.00171 -0.00067 -0.00136 -0.00343 131 4XX -0.00017 -0.00044 0.00024 0.00049 0.00135 132 4YY -0.00009 0.00000 0.00044 0.00070 0.00041 133 4ZZ 0.00030 0.00026 0.00024 -0.00021 0.00064 134 4XY 0.00003 0.00007 0.00004 0.00012 0.00091 135 4XZ 0.00003 -0.00009 -0.00004 -0.00002 0.00021 136 4YZ -0.00017 -0.00024 -0.00004 -0.00021 -0.00001 137 17 C 1S -0.00020 -0.00061 0.00012 -0.00124 -0.00020 138 2S 0.00106 0.00266 -0.00037 0.00357 0.00106 139 2PX 0.00223 0.00783 -0.00178 0.00198 0.00223 140 2PY -0.00514 -0.00713 0.00225 -0.00128 0.00514 141 2PZ -0.00280 -0.00016 0.00253 0.00004 -0.00280 142 3S 0.00105 0.00456 -0.00012 0.00559 0.00105 143 3PX 0.00119 0.00033 -0.00346 -0.00360 0.00119 144 3PY -0.00408 -0.00556 0.00039 -0.00253 0.00408 145 3PZ -0.00394 -0.00394 0.00278 0.00531 -0.00394 146 4XX -0.00061 -0.00204 0.00029 0.00039 -0.00061 147 4YY 0.00052 0.00091 -0.00042 -0.00007 0.00052 148 4ZZ 0.00020 0.00101 0.00016 -0.00059 0.00020 149 4XY 0.00058 0.00118 -0.00017 -0.00054 -0.00058 150 4XZ 0.00020 -0.00002 -0.00010 -0.00012 0.00020 151 4YZ 0.00045 0.00090 0.00000 -0.00061 -0.00045 152 18 C 1S -0.00926 -0.01161 0.00584 0.00243 0.00060 153 2S 0.01998 0.02856 -0.01210 -0.00763 -0.00170 154 2PX 0.02346 0.05011 -0.01738 -0.01936 0.00207 155 2PY -0.01361 -0.01963 0.00725 -0.00269 0.00298 156 2PZ 0.01459 0.02376 0.00051 -0.01778 -0.00187 157 3S 0.04394 0.05305 -0.03669 -0.02622 -0.00532 158 3PX 0.00546 0.01324 -0.00226 -0.00199 0.00222 159 3PY -0.01661 -0.02068 0.00878 0.00402 0.00638 160 3PZ 0.01477 0.01654 0.00105 -0.00337 0.00118 161 4XX -0.00323 -0.00345 -0.00006 -0.00224 0.00029 162 4YY 0.00012 0.00024 -0.00027 -0.00020 0.00013 163 4ZZ 0.00105 0.00049 0.00051 0.00267 0.00011 164 4XY -0.00087 -0.00151 0.00067 0.00082 0.00062 165 4XZ 0.00174 0.00339 -0.00131 -0.00182 0.00007 166 4YZ 0.00004 0.00012 -0.00007 0.00076 0.00086 167 19 H 1S 0.00172 -0.00052 -0.00254 -0.00453 0.00395 168 2S 0.00722 0.00480 -0.00532 -0.01149 -0.00416 169 20 H 1S -0.00003 0.00403 0.00102 -0.00170 -0.00003 170 2S 0.00329 0.00715 -0.00213 -0.01147 0.00329 171 21 H 1S -0.00236 -0.00864 0.00089 0.00108 -0.00236 172 2S -0.00407 -0.01413 -0.00024 -0.00110 -0.00407 173 22 H 1S 0.00395 0.00209 -0.00275 0.01545 0.00172 174 2S -0.00416 -0.01148 0.01325 0.03044 0.00722 175 23 O 1S 0.00309 0.00397 -0.00134 0.00092 -0.00093 176 2S -0.00538 -0.00811 0.00148 -0.00297 0.00252 177 2PX -0.01946 -0.04266 0.00818 0.01342 0.00076 178 2PY -0.00079 -0.00304 0.00157 0.00309 -0.00080 179 2PZ -0.00417 -0.01515 -0.00317 0.01847 0.00130 180 3S -0.02486 -0.02633 0.01341 0.00221 0.00584 181 3PX -0.01889 -0.03412 0.00884 0.01279 0.00164 182 3PY -0.00208 -0.00305 0.00220 0.00300 -0.00170 183 3PZ -0.00343 -0.01384 -0.00330 0.01265 0.00077 184 4XX 0.00135 0.00120 -0.00060 -0.00021 -0.00017 185 4YY 0.00041 0.00047 -0.00065 -0.00028 -0.00009 186 4ZZ 0.00064 0.00063 -0.00069 -0.00009 0.00030 187 4XY -0.00091 -0.00194 0.00052 0.00043 -0.00003 188 4XZ 0.00021 0.00013 -0.00005 -0.00015 0.00003 189 4YZ 0.00001 -0.00024 -0.00020 0.00068 0.00017 106 107 108 109 110 106 2S 0.14807 107 15 C 1S -0.01161 2.05238 108 2S 0.02856 -0.05884 0.32791 109 2PX 0.05011 -0.01374 0.02727 0.33702 110 2PY 0.01963 0.00319 -0.00507 0.03179 0.41024 111 2PZ 0.02376 0.00833 -0.00991 0.03426 -0.02195 112 3S 0.05305 -0.19261 0.28714 0.05949 -0.03748 113 3PX 0.01324 -0.02077 0.04056 0.10514 0.01735 114 3PY 0.02068 0.01430 -0.01576 0.02827 0.16455 115 3PZ 0.01654 -0.00173 -0.01129 0.01597 -0.00821 116 4XX -0.00345 -0.01375 -0.00686 -0.01271 0.00911 117 4YY 0.00024 -0.01451 -0.00637 0.00266 -0.01865 118 4ZZ 0.00049 -0.01634 -0.00178 0.00435 0.01210 119 4XY 0.00151 -0.00068 0.00119 0.00945 -0.00039 120 4XZ 0.00339 0.00015 -0.00068 0.01719 -0.00087 121 4YZ -0.00012 0.00199 -0.00403 -0.00085 -0.00218 122 16 O 1S 0.00397 0.00392 -0.00629 0.03179 -0.00582 123 2S -0.00811 -0.00721 0.00841 -0.07341 0.02081 124 2PX -0.04266 -0.05966 0.12128 -0.28292 0.09819 125 2PY 0.00304 0.02288 -0.04310 0.09509 -0.00866 126 2PZ -0.01515 0.01917 -0.04353 0.10402 -0.02707 127 3S -0.02633 0.01798 -0.02268 -0.05500 -0.02713 128 3PX -0.03412 -0.02730 0.06064 -0.16235 0.05928 129 3PY 0.00305 0.01740 -0.03414 0.07310 -0.02018 130 3PZ -0.01384 0.00773 -0.01950 0.04215 -0.01652 131 4XX 0.00120 -0.00608 0.00975 -0.00278 0.00766 132 4YY 0.00047 -0.00065 -0.00033 -0.00396 -0.00035 133 4ZZ 0.00063 0.00062 -0.00269 0.00294 0.00310 134 4XY 0.00194 0.00446 -0.00842 0.01358 0.00522 135 4XZ 0.00013 0.00314 -0.00488 0.00354 -0.00158 136 4YZ 0.00023 -0.00130 0.00259 -0.00456 -0.00297 137 17 C 1S -0.00061 -0.00296 0.00560 -0.00840 -0.01118 138 2S 0.00266 0.00524 -0.01440 0.02015 0.03426 139 2PX 0.00783 0.01170 -0.02943 0.03370 0.02050 140 2PY 0.00713 0.00161 -0.00538 0.04428 -0.02471 141 2PZ -0.00016 -0.00709 0.01632 -0.01960 -0.02028 142 3S 0.00456 0.00920 -0.00949 0.03412 0.05247 143 3PX 0.00033 0.01072 -0.01857 0.01345 0.01791 144 3PY 0.00557 0.00140 -0.00364 0.03774 0.00063 145 3PZ -0.00394 -0.00555 0.01094 -0.01675 -0.01632 146 4XX -0.00204 -0.00206 0.00455 -0.01082 0.00048 147 4YY 0.00091 0.00182 -0.00419 0.01057 -0.00482 148 4ZZ 0.00101 -0.00054 0.00100 -0.00263 0.00154 149 4XY -0.00118 -0.00085 0.00158 -0.00439 -0.00171 150 4XZ -0.00002 -0.00015 -0.00004 0.00281 0.00030 151 4YZ -0.00090 -0.00003 -0.00006 -0.00072 0.00277 152 18 C 1S 0.00039 0.01020 -0.02109 -0.00001 0.06273 153 2S -0.00216 -0.02109 0.03193 -0.00231 -0.12939 154 2PX 0.00629 -0.00001 -0.00231 0.02865 -0.00152 155 2PY 0.00334 -0.06273 0.12939 0.00152 -0.33886 156 2PZ 0.00182 -0.00437 0.00642 -0.00295 0.00780 157 3S -0.00528 0.01527 0.00882 -0.00297 -0.13754 158 3PX 0.00592 0.00410 -0.00982 0.01945 -0.00601 159 3PY 0.00565 -0.00474 0.02622 0.00030 -0.13460 160 3PZ 0.00208 -0.00298 0.01350 -0.00306 0.00889 161 4XX 0.00084 0.00270 -0.00631 0.00046 0.01313 162 4YY 0.00011 -0.00748 0.01367 -0.00024 -0.01291 163 4ZZ -0.00049 0.00250 -0.00609 -0.00040 0.00858 164 4XY 0.00134 -0.00044 0.00127 0.00737 0.00091 165 4XZ 0.00018 -0.00013 0.00030 -0.00049 -0.00098 166 4YZ 0.00114 0.00071 -0.00099 0.00172 -0.00006 167 19 H 1S 0.00209 -0.05762 0.11326 0.01067 0.10864 168 2S -0.01148 -0.01098 0.02555 -0.01147 0.09538 169 20 H 1S 0.00403 -0.00121 0.00256 -0.00538 0.00330 170 2S 0.00715 0.00074 -0.00236 -0.00409 -0.00569 171 21 H 1S -0.00864 -0.00636 0.01491 -0.02999 0.00567 172 2S -0.01413 -0.00581 0.01407 -0.04536 -0.00498 173 22 H 1S -0.00052 0.01071 -0.02412 0.00428 0.03224 174 2S 0.00480 0.01181 -0.02268 0.00563 0.05883 175 23 O 1S -0.00225 -0.00086 0.00427 -0.00794 -0.00019 176 2S 0.00571 0.00404 -0.01108 0.02068 0.01192 177 2PX 0.00016 0.00421 -0.01012 -0.00845 0.04907 178 2PY 0.00101 0.02079 -0.04522 0.03000 0.07065 179 2PZ -0.00092 -0.00235 0.00475 0.00613 -0.02811 180 3S 0.01217 -0.00529 -0.00583 0.04097 -0.03019 181 3PX 0.00196 0.00281 -0.00863 -0.00392 0.03450 182 3PY 0.00006 0.01434 -0.03401 0.02142 0.05794 183 3PZ -0.00171 -0.00244 0.00379 0.00475 -0.02396 184 4XX -0.00044 0.00019 0.00012 -0.00090 0.00318 185 4YY 0.00000 0.00136 -0.00163 0.00103 0.00367 186 4ZZ 0.00026 0.00052 -0.00017 0.00045 0.00323 187 4XY -0.00007 -0.00064 0.00124 -0.00114 -0.00627 188 4XZ -0.00009 -0.00006 -0.00005 0.00023 0.00031 189 4YZ 0.00024 0.00042 -0.00118 0.00152 0.00322 111 112 113 114 115 111 2PZ 0.41199 112 3S -0.01650 0.33546 113 3PX 0.00760 0.05035 0.05702 114 3PY -0.00492 -0.04229 0.00672 0.08169 115 3PZ 0.15164 -0.00026 0.00459 -0.00108 0.06335 116 4XX 0.01693 -0.01004 -0.00539 0.00236 0.00399 117 4YY -0.00130 -0.00405 -0.00078 -0.00484 0.00016 118 4ZZ -0.01761 0.00158 0.00338 0.00377 -0.00503 119 4XY -0.00096 0.00398 0.00291 -0.00083 0.00029 120 4XZ 0.00315 0.00132 0.00108 0.00053 0.00058 121 4YZ 0.01343 -0.00560 -0.00060 -0.00034 0.00445 122 16 O 1S -0.01560 0.04038 -0.00242 -0.00770 0.00881 123 2S 0.03599 -0.10125 0.01027 0.01670 -0.02008 124 2PX 0.12245 0.08930 -0.04526 0.02004 0.05827 125 2PY -0.03518 -0.08210 0.00655 0.05227 -0.01400 126 2PZ -0.03310 0.00249 0.12211 -0.01203 0.02280 127 3S 0.03735 -0.15044 0.02122 0.00630 -0.02896 128 3PX 0.05766 0.04383 -0.01533 0.01112 0.03105 129 3PY -0.03158 -0.05909 0.00782 0.02936 -0.01151 130 3PZ -0.03384 0.00881 0.07570 -0.00836 0.01213 131 4XX 0.00613 0.00855 0.00059 0.00275 0.00271 132 4YY 0.00140 0.00252 -0.00130 -0.00243 0.00105 133 4ZZ -0.00809 -0.00023 -0.00041 0.00140 -0.00238 134 4XY -0.00633 -0.00806 0.00221 0.00391 -0.00275 135 4XZ 0.00650 -0.00276 0.00141 -0.00046 0.00347 136 4YZ 0.00025 0.00115 -0.00501 -0.00110 -0.00106 137 17 C 1S 0.00412 0.00680 -0.00495 -0.00847 0.00161 138 2S -0.00935 -0.00937 0.00754 0.01992 0.00100 139 2PX -0.01863 -0.04967 0.01911 0.00629 -0.01108 140 2PY -0.02960 0.02064 0.04204 -0.03222 -0.01360 141 2PZ 0.00271 0.02955 -0.02151 -0.00463 -0.00631 142 3S -0.01717 0.00274 0.00550 0.02806 -0.00047 143 3PX -0.01739 -0.02439 0.00767 0.00489 -0.00564 144 3PY -0.02771 0.00440 0.01848 0.00097 -0.00753 145 3PZ 0.00115 0.01787 -0.00115 -0.00552 0.00113 146 4XX 0.00564 0.00452 -0.00176 -0.00001 0.00415 147 4YY -0.00446 -0.00389 0.00625 -0.00252 -0.00214 148 4ZZ 0.00094 -0.00034 -0.00522 0.00118 -0.00154 149 4XY 0.00169 0.00200 0.00312 -0.00341 0.00002 150 4XZ -0.00120 0.00217 0.00103 0.00016 0.00001 151 4YZ -0.00035 0.00011 -0.00016 0.00292 0.00133 152 18 C 1S -0.00435 0.01527 0.00410 0.00474 -0.00298 153 2S 0.00639 0.00882 -0.00982 -0.02622 0.01349 154 2PX -0.00295 -0.00297 0.01945 -0.00030 -0.00306 155 2PY -0.00788 0.13753 0.00601 -0.13460 -0.00892 156 2PZ 0.01054 0.03283 -0.00094 0.01398 0.02097 157 3S 0.03280 -0.04772 -0.00809 -0.01309 0.01745 158 3PX -0.00094 -0.00809 0.00709 0.00325 0.00411 159 3PY -0.01402 0.01309 -0.00325 -0.04106 -0.00746 160 3PZ 0.02097 0.01745 0.00411 0.00745 0.01473 161 4XX -0.00101 -0.00666 -0.00127 0.00657 0.00013 162 4YY 0.00016 0.01590 0.00180 -0.00755 -0.00094 163 4ZZ -0.00156 -0.00805 0.00018 0.00337 -0.00081 164 4XY 0.00175 0.00380 0.00256 -0.00031 0.00048 165 4XZ 0.00004 -0.00067 -0.00003 -0.00033 -0.00092 166 4YZ 0.01108 -0.00404 -0.00002 0.00093 0.00370 167 19 H 1S -0.25166 0.10683 0.02408 0.03463 -0.08960 168 2S -0.22182 0.02571 0.01258 0.03138 -0.07219 169 20 H 1S 0.00129 0.00528 -0.02013 0.00620 -0.00717 170 2S 0.00375 -0.00879 -0.03010 0.00048 -0.01293 171 21 H 1S 0.01331 0.02611 -0.00576 0.00389 0.01456 172 2S 0.01084 0.02234 -0.00304 -0.00418 0.01565 173 22 H 1S 0.01731 -0.05426 -0.00183 0.01714 0.00249 174 2S 0.03160 -0.04568 0.00338 0.02142 0.00778 175 23 O 1S 0.00445 -0.02110 -0.00356 0.00755 -0.00126 176 2S -0.00755 0.04309 0.00619 -0.01138 0.00474 177 2PX 0.00163 -0.01339 -0.01391 0.03382 0.01818 178 2PY -0.01044 -0.12773 -0.01815 0.08873 0.00849 179 2PZ -0.00638 0.01996 0.01015 -0.01796 0.00668 180 3S -0.03654 0.07949 0.02263 -0.04112 -0.00779 181 3PX -0.00301 -0.00957 -0.01161 0.02265 0.01004 182 3PY -0.00831 -0.08763 -0.01031 0.06421 0.00559 183 3PZ -0.00817 0.01414 0.00818 -0.01545 0.00302 184 4XX 0.00130 0.00027 -0.00040 0.00195 0.00149 185 4YY 0.00096 -0.00659 -0.00064 0.00436 0.00079 186 4ZZ 0.00134 -0.00163 -0.00029 0.00107 -0.00043 187 4XY 0.00046 -0.00026 -0.00140 -0.00089 0.00096 188 4XZ -0.00109 0.00027 0.00062 -0.00016 -0.00018 189 4YZ -0.00005 -0.00062 0.00078 0.00133 0.00045 116 117 118 119 120 116 4XX 0.00341 117 4YY -0.00091 0.00183 118 4ZZ -0.00139 -0.00036 0.00220 119 4XY -0.00048 -0.00003 0.00031 0.00133 120 4XZ -0.00011 0.00025 -0.00036 0.00048 0.00187 121 4YZ 0.00047 0.00030 -0.00056 -0.00019 -0.00006 122 16 O 1S -0.00623 0.00128 0.00241 0.00478 0.00369 123 2S 0.01522 -0.00293 -0.00501 -0.01075 -0.00827 124 2PX 0.00849 -0.00989 -0.00109 -0.01091 -0.02380 125 2PY -0.01495 0.01449 0.00079 -0.01570 0.00556 126 2PZ -0.02836 0.00501 0.02246 0.00539 -0.01772 127 3S 0.01526 0.00158 -0.00762 -0.01618 -0.00845 128 3PX 0.00305 -0.00595 0.00169 -0.00543 -0.01608 129 3PY -0.01130 0.01024 0.00127 -0.00933 0.00395 130 3PZ -0.01964 0.00336 0.01562 0.00204 -0.01390 131 4XX 0.00001 -0.00043 0.00007 -0.00031 -0.00035 132 4YY 0.00080 -0.00067 -0.00010 0.00115 -0.00009 133 4ZZ -0.00064 0.00009 0.00056 0.00006 0.00030 134 4XY -0.00036 0.00026 0.00037 0.00017 0.00102 135 4XZ -0.00032 0.00019 0.00010 0.00020 -0.00005 136 4YZ 0.00080 0.00006 -0.00092 -0.00021 0.00069 137 17 C 1S 0.00015 0.00102 -0.00123 -0.00207 -0.00012 138 2S 0.00015 -0.00287 0.00268 0.00486 -0.00022 139 2PX 0.00383 -0.00384 0.00296 0.00584 -0.00235 140 2PY -0.00226 -0.00185 0.00502 0.00874 -0.00061 141 2PZ -0.00141 0.00290 -0.00252 -0.00543 0.00185 142 3S -0.00206 -0.00266 0.00329 0.00444 0.00190 143 3PX 0.00000 -0.00195 0.00289 0.00246 -0.00132 144 3PY -0.00453 0.00081 0.00343 0.00303 0.00056 145 3PZ -0.00186 0.00147 0.00017 -0.00187 -0.00208 146 4XX -0.00018 -0.00009 0.00005 0.00001 -0.00090 147 4YY -0.00054 0.00025 0.00058 -0.00005 -0.00013 148 4ZZ 0.00092 -0.00007 -0.00088 -0.00018 0.00091 149 4XY 0.00018 -0.00044 0.00033 0.00022 -0.00086 150 4XZ -0.00067 0.00022 0.00030 -0.00035 0.00013 151 4YZ -0.00091 0.00033 0.00037 -0.00050 -0.00043 152 18 C 1S 0.00270 -0.00748 0.00250 0.00044 -0.00013 153 2S -0.00631 0.01366 -0.00609 -0.00127 0.00030 154 2PX 0.00046 -0.00024 -0.00040 -0.00737 -0.00049 155 2PY -0.01313 0.01291 -0.00858 0.00091 0.00098 156 2PZ -0.00101 0.00016 -0.00156 -0.00175 0.00004 157 3S -0.00666 0.01589 -0.00805 -0.00380 -0.00067 158 3PX -0.00127 0.00180 0.00018 -0.00256 -0.00003 159 3PY -0.00657 0.00755 -0.00337 -0.00031 0.00033 160 3PZ 0.00012 -0.00094 -0.00082 -0.00048 -0.00092 161 4XX 0.00033 -0.00035 0.00030 0.00023 0.00011 162 4YY -0.00035 0.00004 -0.00034 -0.00003 -0.00002 163 4ZZ 0.00030 -0.00034 0.00050 -0.00009 -0.00020 164 4XY -0.00023 0.00003 0.00009 0.00022 0.00049 165 4XZ 0.00011 -0.00002 -0.00020 -0.00049 0.00009 166 4YZ 0.00049 0.00003 -0.00048 0.00002 0.00013 167 19 H 1S -0.01287 -0.00580 0.01563 0.00184 -0.00318 168 2S -0.01191 -0.00432 0.01631 0.00106 -0.00490 169 20 H 1S 0.00217 0.00012 -0.00270 -0.00115 0.00334 170 2S 0.00509 0.00029 -0.00535 -0.00215 0.00632 171 21 H 1S -0.00273 0.00041 0.00062 -0.00062 -0.00163 172 2S -0.00377 0.00069 0.00192 -0.00129 -0.00447 173 22 H 1S 0.00233 0.00118 0.00033 0.00024 -0.00034 174 2S 0.00393 -0.00273 0.00151 0.00118 -0.00077 175 23 O 1S 0.00011 -0.00090 -0.00047 0.00008 -0.00013 176 2S -0.00021 0.00121 0.00114 -0.00019 0.00046 177 2PX -0.00103 0.00190 0.00148 0.00722 0.00075 178 2PY -0.00251 0.00264 0.00080 0.00356 0.00067 179 2PZ -0.00037 -0.00129 0.00198 -0.00151 -0.00274 180 3S -0.00363 0.00276 0.00300 -0.00172 0.00045 181 3PX -0.00012 0.00057 0.00101 0.00443 0.00099 182 3PY -0.00183 0.00185 0.00098 0.00199 0.00030 183 3PZ -0.00075 -0.00039 0.00166 -0.00030 -0.00181 184 4XX -0.00011 0.00018 0.00001 -0.00012 -0.00004 185 4YY 0.00008 -0.00010 -0.00001 0.00047 -0.00006 186 4ZZ 0.00027 -0.00024 -0.00003 -0.00014 0.00016 187 4XY -0.00031 0.00053 -0.00025 0.00033 0.00002 188 4XZ -0.00003 -0.00020 0.00015 0.00003 -0.00008 189 4YZ 0.00006 -0.00020 0.00023 -0.00005 -0.00011 121 122 123 124 125 121 4YZ 0.00102 122 16 O 1S -0.00184 2.07571 123 2S 0.00408 -0.17688 0.49751 124 2PX 0.00552 0.01627 -0.03434 0.59360 125 2PY 0.00668 -0.03766 0.06776 -0.02541 0.66304 126 2PZ 0.00233 0.00289 -0.01140 0.11815 0.05578 127 3S 0.00740 -0.24903 0.59811 -0.07564 0.21876 128 3PX 0.00289 0.00957 -0.01953 0.35459 -0.03283 129 3PY 0.00393 -0.02548 0.04635 -0.04032 0.42791 130 3PZ 0.00181 0.00232 -0.00963 0.12265 0.05870 131 4XX 0.00019 -0.01640 -0.00052 0.01634 0.00371 132 4YY -0.00048 -0.01246 -0.00864 -0.00272 -0.03949 133 4ZZ -0.00030 -0.01228 -0.00924 -0.00385 0.00485 134 4XY -0.00013 -0.00180 0.00393 -0.02422 0.01052 135 4XZ 0.00031 0.00327 -0.00697 0.00248 0.00097 136 4YZ -0.00006 0.00120 -0.00237 -0.00393 0.00103 137 17 C 1S 0.00083 0.00397 -0.00774 0.02541 0.06090 138 2S -0.00195 -0.00236 0.00410 -0.04974 -0.13438 139 2PX -0.00274 -0.01744 0.04221 -0.05365 -0.15185 140 2PY -0.00387 -0.02913 0.06900 -0.12903 -0.21890 141 2PZ 0.00121 0.01395 -0.03390 0.05183 0.13301 142 3S -0.00203 0.02858 -0.07252 -0.03273 -0.09709 143 3PX -0.00102 0.00331 -0.00746 -0.00968 -0.05180 144 3PY -0.00185 -0.00283 0.00226 -0.04935 -0.00862 145 3PZ 0.00087 -0.00130 0.00311 0.04360 0.04471 146 4XX 0.00014 0.00271 -0.00576 0.02115 -0.00190 147 4YY 0.00011 -0.00630 0.01487 -0.01470 0.00448 148 4ZZ -0.00017 0.00215 -0.00425 -0.00397 0.00058 149 4XY -0.00002 -0.00420 0.00988 0.00513 -0.02067 150 4XZ 0.00017 0.00165 -0.00405 0.00129 0.01213 151 4YZ 0.00022 0.00478 -0.01139 0.01696 0.02102 152 18 C 1S -0.00072 -0.00086 0.00404 0.00421 -0.02079 153 2S 0.00099 0.00427 -0.01108 -0.01012 0.04522 154 2PX -0.00172 -0.00794 0.02068 -0.00845 -0.03000 155 2PY -0.00005 0.00019 -0.01192 -0.04907 0.07064 156 2PZ -0.01108 0.00445 -0.00756 0.00162 0.01046 157 3S 0.00405 -0.02110 0.04309 -0.01339 0.12773 158 3PX 0.00002 -0.00356 0.00619 -0.01391 0.01815 159 3PY 0.00094 -0.00755 0.01138 -0.03382 0.08873 160 3PZ -0.00370 -0.00126 0.00474 0.01817 -0.00847 161 4XX -0.00049 0.00011 -0.00021 -0.00103 0.00251 162 4YY -0.00003 -0.00090 0.00121 0.00190 -0.00264 163 4ZZ 0.00048 -0.00047 0.00114 0.00149 -0.00080 164 4XY 0.00002 -0.00008 0.00019 -0.00722 0.00356 165 4XZ -0.00013 -0.00013 0.00046 0.00074 -0.00067 166 4YZ 0.00067 -0.00018 0.00032 0.00304 -0.00127 167 19 H 1S -0.01056 0.01237 -0.02763 -0.00181 -0.00816 168 2S -0.00889 0.01228 -0.02605 0.00228 -0.00421 169 20 H 1S -0.00066 0.00787 -0.01819 -0.01274 0.01170 170 2S -0.00076 0.00167 -0.00373 -0.04797 0.03010 171 21 H 1S 0.00099 0.01173 -0.02766 0.05271 0.01436 172 2S 0.00163 0.00785 -0.01903 0.09033 0.03586 173 22 H 1S 0.00747 -0.00242 0.00608 0.01364 -0.01135 174 2S 0.00679 -0.00224 0.00633 0.02546 -0.03143 175 23 O 1S 0.00018 0.00084 -0.00143 0.00624 -0.01202 176 2S -0.00032 -0.00143 0.00289 -0.01205 0.03130 177 2PX -0.00304 0.00624 -0.01205 -0.02507 0.00014 178 2PY -0.00127 0.01202 -0.03130 -0.00014 0.13287 179 2PZ 0.00147 -0.00839 0.01723 -0.01256 -0.01059 180 3S -0.00042 -0.01291 0.02675 -0.04602 0.06304 181 3PX -0.00165 0.00828 -0.01765 -0.02111 -0.00275 182 3PY -0.00086 0.00557 -0.01471 0.00267 0.10340 183 3PZ 0.00137 -0.00919 0.01916 -0.01809 -0.00631 184 4XX -0.00006 0.00051 -0.00093 0.00306 0.00349 185 4YY -0.00014 0.00034 -0.00120 -0.00030 -0.00273 186 4ZZ 0.00024 -0.00035 0.00087 0.00013 0.00092 187 4XY -0.00012 0.00082 -0.00201 -0.00080 0.00381 188 4XZ -0.00024 -0.00009 0.00042 -0.00103 -0.00259 189 4YZ 0.00001 -0.00052 0.00111 -0.00026 -0.00045 126 127 128 129 130 126 2PZ 0.77393 127 3S 0.00920 0.77606 128 3PX 0.14228 -0.04601 0.22231 129 3PY 0.05721 0.14359 -0.03266 0.27956 130 3PZ 0.52622 0.00769 0.12082 0.05029 0.36457 131 4XX 0.00215 -0.00189 0.00936 0.00140 0.00280 132 4YY -0.00556 -0.01890 -0.00073 -0.02510 -0.00536 133 4ZZ 0.00108 -0.01040 -0.00228 0.00331 0.00057 134 4XY -0.00325 0.00688 -0.01428 0.00753 -0.00360 135 4XZ 0.01143 -0.00708 0.00224 0.00090 0.00763 136 4YZ -0.02937 -0.00239 -0.00511 -0.00008 -0.01933 137 17 C 1S -0.02393 0.02067 0.00636 0.03613 -0.00802 138 2S 0.05017 -0.05451 -0.01370 -0.07922 0.01794 139 2PX 0.05327 0.03069 -0.03196 -0.08748 0.01651 140 2PY 0.13401 0.03730 -0.04911 -0.13189 0.06851 141 2PZ -0.04670 -0.02255 0.01344 0.07848 -0.04244 142 3S 0.02512 -0.13453 -0.00750 -0.05880 0.00316 143 3PX 0.04143 -0.01441 -0.00379 -0.02918 0.02237 144 3PY 0.07449 -0.00515 -0.01903 -0.00003 0.04452 145 3PZ 0.03922 0.01164 0.02373 0.02595 0.02488 146 4XX 0.00898 -0.00947 0.01353 -0.00196 0.00823 147 4YY 0.01723 0.02382 -0.00784 0.00389 0.01154 148 4ZZ -0.02855 -0.00750 -0.00484 -0.00004 -0.02083 149 4XY 0.01807 0.00758 0.00624 -0.01288 0.01147 150 4XZ 0.00561 -0.00198 0.00099 0.00740 0.00436 151 4YZ 0.01393 -0.01046 0.01060 0.01366 0.01154 152 18 C 1S -0.00236 -0.00529 0.00281 -0.01434 -0.00245 153 2S 0.00476 -0.00583 -0.00863 0.03401 0.00379 154 2PX 0.00612 0.04097 -0.00392 -0.02142 0.00474 155 2PY 0.02813 0.03020 -0.03450 0.05793 0.02398 156 2PZ -0.00637 -0.03653 -0.00302 0.00833 -0.00816 157 3S 0.01999 0.07949 -0.00957 0.08763 0.01416 158 3PX 0.01015 0.02263 -0.01161 0.01031 0.00818 159 3PY 0.01798 0.04113 -0.02265 0.06421 0.01547 160 3PZ 0.00669 -0.00778 0.01004 -0.00558 0.00302 161 4XX -0.00037 -0.00363 -0.00012 0.00183 -0.00075 162 4YY -0.00129 0.00276 0.00057 -0.00185 -0.00039 163 4ZZ 0.00198 0.00300 0.00101 -0.00098 0.00165 164 4XY 0.00151 0.00172 -0.00443 0.00199 0.00030 165 4XZ -0.00274 0.00045 0.00098 -0.00030 -0.00181 166 4YZ -0.00147 0.00042 0.00165 -0.00086 -0.00137 167 19 H 1S 0.06447 -0.05814 0.01004 -0.00299 0.05334 168 2S 0.12104 -0.05156 0.01844 0.00262 0.09047 169 20 H 1S -0.08068 -0.03986 -0.01707 0.00657 -0.07018 170 2S -0.16544 -0.01269 -0.04531 0.01878 -0.12557 171 21 H 1S 0.03300 -0.04820 0.04195 0.00597 0.03308 172 2S 0.07926 -0.02268 0.06368 0.01931 0.06936 173 22 H 1S -0.00116 0.01777 0.00913 -0.01017 0.00037 174 2S 0.00396 0.01370 0.01549 -0.02430 0.00376 175 23 O 1S -0.00839 -0.01291 0.00828 -0.00556 -0.00919 176 2S 0.01724 0.02675 -0.01765 0.01471 0.01917 177 2PX -0.01256 -0.04602 -0.02111 -0.00267 -0.01809 178 2PY 0.01062 -0.06305 0.00276 0.10340 0.00633 179 2PZ -0.00753 0.06491 -0.02900 -0.01717 0.00079 180 3S 0.06492 0.08478 -0.03776 0.03335 0.05442 181 3PX -0.02900 -0.03777 -0.01945 -0.00463 -0.02430 182 3PY 0.01719 -0.03336 0.00464 0.07772 0.01106 183 3PZ 0.00079 0.05441 -0.02430 -0.01104 0.00482 184 4XX 0.00036 -0.00171 0.00174 0.00182 0.00058 185 4YY 0.00124 -0.00544 0.00064 -0.00049 0.00023 186 4ZZ -0.00455 0.00139 -0.00032 0.00031 -0.00343 187 4XY -0.00075 -0.00266 -0.00113 0.00288 -0.00083 188 4XZ 0.00109 0.00033 -0.00062 -0.00160 0.00065 189 4YZ 0.00157 0.00216 -0.00087 -0.00067 0.00084 131 132 133 134 135 131 4XX 0.00111 132 4YY -0.00030 0.00279 133 4ZZ -0.00002 -0.00008 0.00070 134 4XY -0.00044 -0.00041 0.00027 0.00149 135 4XZ -0.00002 0.00000 0.00000 -0.00013 0.00051 136 4YZ -0.00004 0.00000 -0.00008 0.00003 -0.00037 137 17 C 1S 0.00013 -0.00698 0.00013 -0.00297 0.00131 138 2S -0.00095 0.01300 -0.00009 0.00549 -0.00187 139 2PX -0.01081 0.01112 0.00063 -0.00393 0.00210 140 2PY -0.00280 0.00922 -0.00016 0.00155 -0.00108 141 2PZ -0.00034 -0.00992 0.00766 -0.00322 -0.00266 142 3S 0.00012 0.00983 0.00222 0.00439 -0.00101 143 3PX -0.00365 0.00358 0.00086 -0.00168 0.00158 144 3PY -0.00087 0.00024 0.00112 0.00182 0.00024 145 3PZ 0.00070 -0.00342 0.00164 -0.00197 -0.00054 146 4XX 0.00109 0.00004 -0.00044 -0.00069 0.00020 147 4YY -0.00068 -0.00040 -0.00029 0.00052 0.00029 148 4ZZ -0.00036 0.00005 0.00059 -0.00005 -0.00051 149 4XY 0.00007 0.00073 -0.00020 -0.00054 0.00000 150 4XZ 0.00044 -0.00091 0.00024 0.00029 0.00004 151 4YZ 0.00034 -0.00097 0.00031 -0.00033 0.00045 152 18 C 1S 0.00019 0.00136 0.00052 0.00064 -0.00006 153 2S 0.00012 -0.00163 -0.00017 -0.00124 -0.00005 154 2PX -0.00090 0.00104 0.00045 0.00114 0.00023 155 2PY -0.00318 -0.00367 -0.00323 -0.00627 -0.00032 156 2PZ 0.00130 0.00095 0.00133 -0.00046 -0.00109 157 3S 0.00027 -0.00659 -0.00163 0.00026 0.00027 158 3PX -0.00040 -0.00064 -0.00029 0.00140 0.00062 159 3PY -0.00195 -0.00436 -0.00107 -0.00089 0.00016 160 3PZ 0.00149 0.00079 -0.00043 -0.00096 -0.00018 161 4XX -0.00011 0.00008 0.00027 0.00031 -0.00003 162 4YY 0.00018 -0.00010 -0.00024 -0.00053 -0.00020 163 4ZZ 0.00001 -0.00001 -0.00003 0.00025 0.00015 164 4XY 0.00012 -0.00047 0.00014 0.00033 -0.00003 165 4XZ -0.00004 -0.00006 0.00016 -0.00002 -0.00008 166 4YZ 0.00006 0.00014 -0.00024 -0.00012 0.00024 167 19 H 1S 0.00179 -0.00028 0.00493 0.00174 -0.00468 168 2S 0.00008 0.00008 0.00490 0.00210 -0.00218 169 20 H 1S -0.00216 0.00037 0.00500 0.00026 -0.00311 170 2S -0.00351 -0.00155 0.00488 0.00065 -0.00350 171 21 H 1S 0.00742 -0.00028 -0.00215 0.00261 -0.00066 172 2S 0.00734 -0.00301 -0.00255 -0.00038 0.00082 173 22 H 1S 0.00034 0.00018 -0.00092 0.00110 0.00126 174 2S 0.00095 0.00121 -0.00159 0.00060 0.00169 175 23 O 1S 0.00051 0.00034 -0.00035 -0.00082 -0.00009 176 2S -0.00093 -0.00120 0.00087 0.00201 0.00042 177 2PX 0.00306 -0.00030 0.00013 0.00080 -0.00103 178 2PY -0.00349 0.00273 -0.00092 0.00381 0.00259 179 2PZ 0.00035 0.00124 -0.00455 0.00076 0.00109 180 3S -0.00171 -0.00544 0.00139 0.00266 0.00033 181 3PX 0.00174 0.00064 -0.00032 0.00113 -0.00062 182 3PY -0.00182 0.00049 -0.00031 0.00288 0.00160 183 3PZ 0.00058 0.00023 -0.00343 0.00083 0.00065 184 4XX 0.00044 -0.00028 0.00003 0.00010 -0.00003 185 4YY -0.00028 0.00083 -0.00018 0.00010 0.00013 186 4ZZ 0.00003 -0.00018 0.00011 0.00004 -0.00006 187 4XY -0.00010 -0.00010 -0.00004 -0.00025 0.00004 188 4XZ -0.00003 0.00013 -0.00006 -0.00004 0.00003 189 4YZ -0.00002 0.00013 -0.00005 0.00014 0.00004 136 137 138 139 140 136 4YZ 0.00133 137 17 C 1S 0.00382 2.04972 138 2S -0.00706 -0.06482 0.34268 139 2PX -0.00560 0.01459 -0.02613 0.41916 140 2PY -0.00617 0.00000 0.00000 0.00000 0.29689 141 2PZ -0.00264 -0.01414 0.02245 0.04206 -0.00001 142 3S -0.00495 -0.14797 0.25497 -0.04046 -0.00001 143 3PX -0.00263 0.00976 -0.02219 0.15123 0.00000 144 3PY -0.00277 0.00000 0.00000 0.00000 0.07159 145 3PZ -0.00318 -0.01437 0.02729 0.00944 -0.00001 146 4XX -0.00005 -0.01762 0.00005 -0.02167 0.00000 147 4YY -0.00058 -0.01310 -0.01029 0.01695 0.00001 148 4ZZ 0.00083 -0.01747 -0.00091 0.00584 -0.00001 149 4XY -0.00078 0.00000 0.00000 0.00000 0.02237 150 4XZ -0.00018 -0.00064 0.00111 -0.01569 0.00000 151 4YZ -0.00035 0.00000 0.00000 0.00000 -0.01900 152 18 C 1S -0.00042 -0.00296 0.00524 0.01170 -0.00161 153 2S 0.00118 0.00560 -0.01440 -0.02943 0.00538 154 2PX -0.00152 -0.00840 0.02015 0.03370 -0.04428 155 2PY 0.00322 0.01118 -0.03426 -0.02049 -0.02472 156 2PZ 0.00005 0.00412 -0.00936 -0.01863 0.02959 157 3S 0.00062 0.00680 -0.00937 -0.04967 -0.02065 158 3PX -0.00078 -0.00495 0.00754 0.01911 -0.04204 159 3PY 0.00133 0.00847 -0.01992 -0.00629 -0.03222 160 3PZ -0.00045 0.00162 0.00099 -0.01108 0.01360 161 4XX -0.00006 0.00015 0.00015 0.00383 0.00226 162 4YY 0.00020 0.00102 -0.00288 -0.00385 0.00185 163 4ZZ -0.00023 -0.00123 0.00268 0.00296 -0.00502 164 4XY -0.00006 0.00207 -0.00486 -0.00584 0.00873 165 4XZ 0.00011 -0.00012 -0.00022 -0.00235 0.00061 166 4YZ 0.00001 -0.00083 0.00195 0.00274 -0.00387 167 19 H 1S -0.00251 -0.00566 0.01514 0.01460 0.02686 168 2S -0.00476 -0.00681 0.01841 0.02326 0.03082 169 20 H 1S -0.00151 -0.05961 0.12181 0.04707 -0.00003 170 2S 0.00339 -0.00965 0.02876 0.05835 -0.00003 171 21 H 1S -0.00008 -0.05920 0.12394 -0.26462 0.00001 172 2S -0.00085 -0.01293 0.03740 -0.21599 0.00001 173 22 H 1S -0.00061 -0.00566 0.01514 0.01460 -0.02686 174 2S -0.00109 -0.00681 0.01841 0.02326 -0.03081 175 23 O 1S 0.00052 0.00397 -0.00236 -0.01744 0.02912 176 2S -0.00112 -0.00774 0.00410 0.04221 -0.06899 177 2PX 0.00026 0.02541 -0.04974 -0.05365 0.12901 178 2PY -0.00045 -0.06090 0.13437 0.15184 -0.21884 179 2PZ -0.00157 -0.02395 0.05020 0.05331 -0.13405 180 3S -0.00216 0.02067 -0.05451 0.03069 -0.03730 181 3PX 0.00087 0.00636 -0.01370 -0.03196 0.04910 182 3PY -0.00067 -0.03612 0.07921 0.08748 -0.13186 183 3PZ -0.00084 -0.00802 0.01796 0.01653 -0.06853 184 4XX 0.00002 0.00013 -0.00095 -0.01081 0.00280 185 4YY -0.00013 -0.00698 0.01299 0.01112 -0.00921 186 4ZZ 0.00005 0.00013 -0.00008 0.00064 0.00016 187 4XY 0.00014 0.00297 -0.00549 0.00393 0.00155 188 4XZ -0.00004 0.00132 -0.00187 0.00210 0.00108 189 4YZ -0.00031 -0.00382 0.00706 0.00560 -0.00617 141 142 143 144 145 141 2PZ 0.42927 142 3S 0.05800 0.22567 143 3PX 0.01127 -0.01825 0.06214 144 3PY -0.00001 0.00000 0.00000 0.03024 145 3PZ 0.13954 0.02807 0.00138 0.00000 0.05861 146 4XX -0.01243 0.00104 -0.00653 0.00000 -0.00116 147 4YY -0.01501 -0.01258 0.00627 0.00000 -0.00380 148 4ZZ 0.02593 0.00382 0.00050 0.00000 0.00425 149 4XY 0.00000 0.00000 0.00000 0.00421 0.00000 150 4XZ 0.00665 0.00325 -0.00473 0.00000 0.00287 151 4YZ -0.00001 0.00000 0.00000 -0.00151 0.00000 152 18 C 1S -0.00709 0.00920 0.01072 -0.00140 -0.00555 153 2S 0.01632 -0.00949 -0.01857 0.00364 0.01094 154 2PX -0.01961 0.03412 0.01345 -0.03773 -0.01676 155 2PY 0.02027 -0.05247 -0.01791 0.00062 0.01632 156 2PZ 0.00272 -0.01718 -0.01740 0.02771 0.00116 157 3S 0.02955 0.00274 -0.02439 -0.00440 0.01787 158 3PX -0.02152 0.00550 0.00767 -0.01848 -0.00115 159 3PY 0.00463 -0.02806 -0.00489 0.00096 0.00552 160 3PZ -0.00631 -0.00048 -0.00564 0.00753 0.00113 161 4XX -0.00141 -0.00206 0.00000 0.00453 -0.00186 162 4YY 0.00290 -0.00266 -0.00195 -0.00081 0.00147 163 4ZZ -0.00252 0.00329 0.00289 -0.00343 0.00017 164 4XY 0.00544 -0.00444 -0.00246 0.00303 0.00187 165 4XZ 0.00185 0.00190 -0.00132 -0.00056 -0.00208 166 4YZ -0.00121 0.00203 0.00102 -0.00185 -0.00087 167 19 H 1S -0.01265 0.02386 0.01372 0.02386 -0.00101 168 2S -0.02862 0.02140 0.02074 0.02575 -0.00340 169 20 H 1S 0.27257 0.11753 0.00638 -0.00001 0.08298 170 2S 0.23232 0.03963 0.01078 -0.00001 0.04968 171 21 H 1S -0.09050 0.09925 -0.09482 0.00000 -0.01220 172 2S -0.09894 0.02577 -0.06922 0.00000 -0.01148 173 22 H 1S -0.01266 0.02386 0.01372 -0.02386 -0.00101 174 2S -0.02862 0.02140 0.02074 -0.02575 -0.00341 175 23 O 1S 0.01395 0.02858 0.00331 0.00283 -0.00129 176 2S -0.03392 -0.07252 -0.00746 -0.00226 0.00311 177 2PX 0.05186 -0.03273 -0.00968 0.04934 0.04361 178 2PY -0.13305 0.09708 0.05179 -0.00859 -0.04472 179 2PZ -0.04676 0.02515 0.04144 -0.07450 0.03920 180 3S -0.02256 -0.13453 -0.01441 0.00515 0.01164 181 3PX 0.01345 -0.00750 -0.00379 0.01902 0.02373 182 3PY -0.07850 0.05880 0.02917 -0.00001 -0.02596 183 3PZ -0.04248 0.00318 0.02238 -0.04452 0.02487 184 4XX -0.00034 0.00012 -0.00365 0.00087 0.00070 185 4YY -0.00992 0.00983 0.00358 -0.00024 -0.00342 186 4ZZ 0.00766 0.00222 0.00086 -0.00112 0.00164 187 4XY 0.00322 -0.00439 0.00168 0.00182 0.00197 188 4XZ -0.00265 -0.00101 0.00158 -0.00024 -0.00054 189 4YZ 0.00263 0.00495 0.00263 -0.00277 0.00318 146 147 148 149 150 146 4XX 0.00322 147 4YY -0.00115 0.00366 148 4ZZ -0.00157 -0.00168 0.00368 149 4XY 0.00000 0.00000 0.00000 0.00265 150 4XZ 0.00057 -0.00045 -0.00030 0.00000 0.00109 151 4YZ 0.00000 0.00000 0.00000 -0.00096 0.00000 152 18 C 1S -0.00206 0.00182 -0.00054 0.00085 -0.00015 153 2S 0.00455 -0.00419 0.00100 -0.00158 -0.00004 154 2PX -0.01082 0.01057 -0.00263 0.00439 0.00281 155 2PY -0.00048 0.00482 -0.00154 -0.00171 -0.00030 156 2PZ 0.00564 -0.00446 0.00094 -0.00169 -0.00120 157 3S 0.00452 -0.00389 -0.00034 -0.00200 0.00217 158 3PX -0.00176 0.00625 -0.00522 -0.00312 0.00103 159 3PY 0.00001 0.00252 -0.00118 -0.00341 -0.00016 160 3PZ 0.00415 -0.00214 -0.00154 -0.00002 0.00001 161 4XX -0.00018 -0.00054 0.00092 -0.00018 -0.00067 162 4YY -0.00009 0.00025 -0.00007 0.00044 0.00022 163 4ZZ 0.00005 0.00058 -0.00088 -0.00033 0.00030 164 4XY -0.00001 0.00005 0.00018 0.00022 0.00035 165 4XZ -0.00090 -0.00013 0.00091 0.00086 0.00013 166 4YZ -0.00014 -0.00011 0.00017 -0.00002 -0.00017 167 19 H 1S -0.00048 0.00131 -0.00250 0.00071 0.00095 168 2S 0.00104 0.00268 -0.00530 0.00153 0.00088 169 20 H 1S -0.01147 -0.01356 0.02155 0.00000 0.00176 170 2S -0.01526 -0.01051 0.02502 0.00000 -0.00067 171 21 H 1S 0.01939 -0.01169 -0.01091 0.00000 0.00893 172 2S 0.02022 -0.00627 -0.01480 0.00000 0.00784 173 22 H 1S -0.00048 0.00131 -0.00250 -0.00071 0.00095 174 2S 0.00104 0.00268 -0.00530 -0.00153 0.00088 175 23 O 1S 0.00271 -0.00629 0.00214 0.00420 0.00165 176 2S -0.00576 0.01487 -0.00425 -0.00988 -0.00405 177 2PX 0.02115 -0.01470 -0.00398 -0.00513 0.00128 178 2PY 0.00190 -0.00450 -0.00057 -0.02066 -0.01214 179 2PZ 0.00899 0.01723 -0.02855 -0.01808 0.00560 180 3S -0.00947 0.02381 -0.00749 -0.00758 -0.00198 181 3PX 0.01353 -0.00784 -0.00484 -0.00624 0.00099 182 3PY 0.00195 -0.00390 0.00005 -0.01287 -0.00740 183 3PZ 0.00823 0.01154 -0.02083 -0.01148 0.00436 184 4XX 0.00109 -0.00068 -0.00036 -0.00007 0.00044 185 4YY 0.00004 -0.00040 0.00005 -0.00072 -0.00091 186 4ZZ -0.00044 -0.00029 0.00059 0.00020 0.00024 187 4XY 0.00069 -0.00052 0.00005 -0.00054 -0.00029 188 4XZ 0.00020 0.00029 -0.00051 0.00000 0.00004 189 4YZ 0.00005 0.00058 -0.00083 -0.00078 0.00018 151 152 153 154 155 151 4YZ 0.00284 152 18 C 1S 0.00003 2.05238 153 2S 0.00005 -0.05884 0.32791 154 2PX 0.00073 -0.01374 0.02727 0.33702 155 2PY 0.00277 -0.00319 0.00507 -0.03180 0.41023 156 2PZ 0.00035 0.00833 -0.00991 0.03426 0.02194 157 3S -0.00011 -0.19261 0.28714 0.05949 0.03748 158 3PX 0.00016 -0.02077 0.04056 0.10514 -0.01735 159 3PY 0.00292 -0.01430 0.01577 -0.02828 0.16455 160 3PZ -0.00133 -0.00174 -0.01129 0.01596 0.00821 161 4XX 0.00091 -0.01375 -0.00686 -0.01271 -0.00912 162 4YY -0.00033 -0.01450 -0.00637 0.00266 0.01865 163 4ZZ -0.00037 -0.01634 -0.00178 0.00436 -0.01210 164 4XY -0.00050 0.00068 -0.00119 -0.00945 -0.00039 165 4XZ 0.00043 0.00015 -0.00068 0.01719 0.00087 166 4YZ 0.00022 -0.00199 0.00403 0.00085 -0.00217 167 19 H 1S 0.00172 0.01071 -0.02412 0.00428 -0.03225 168 2S 0.00269 0.01181 -0.02268 0.00563 -0.05884 169 20 H 1S 0.00000 -0.00121 0.00256 -0.00538 -0.00330 170 2S 0.00000 0.00074 -0.00236 -0.00409 0.00569 171 21 H 1S 0.00000 -0.00636 0.01491 -0.02999 -0.00568 172 2S 0.00000 -0.00581 0.01407 -0.04536 0.00497 173 22 H 1S -0.00172 -0.05762 0.11326 0.01067 -0.10858 174 2S -0.00268 -0.01098 0.02555 -0.01147 -0.09533 175 23 O 1S -0.00478 0.00392 -0.00629 0.03179 0.00583 176 2S 0.01139 -0.00721 0.00841 -0.07341 -0.02082 177 2PX -0.01696 -0.05966 0.12128 -0.28292 -0.09822 178 2PY 0.02102 -0.02288 0.04311 -0.09511 -0.00868 179 2PZ -0.01391 0.01916 -0.04352 0.10400 0.02708 180 3S 0.01047 0.01798 -0.02268 -0.05500 0.02712 181 3PX -0.01060 -0.02730 0.06064 -0.16235 -0.05929 182 3PY 0.01366 -0.01740 0.03414 -0.07311 -0.02020 183 3PZ -0.01153 0.00772 -0.01949 0.04213 0.01653 184 4XX -0.00034 -0.00608 0.00975 -0.00278 -0.00766 185 4YY 0.00097 -0.00065 -0.00033 -0.00396 0.00035 186 4ZZ -0.00031 0.00062 -0.00269 0.00294 -0.00310 187 4XY -0.00033 -0.00446 0.00842 -0.01358 0.00522 188 4XZ -0.00045 0.00314 -0.00487 0.00354 0.00158 189 4YZ -0.00035 0.00130 -0.00259 0.00456 -0.00297 156 157 158 159 160 156 2PZ 0.41200 157 3S -0.01649 0.33546 158 3PX 0.00759 0.05035 0.05702 159 3PY 0.00493 0.04229 -0.00672 0.08168 160 3PZ 0.15165 -0.00025 0.00459 0.00108 0.06335 161 4XX 0.01693 -0.01004 -0.00539 -0.00236 0.00399 162 4YY -0.00129 -0.00405 -0.00078 0.00484 0.00016 163 4ZZ -0.01762 0.00158 0.00338 -0.00377 -0.00503 164 4XY 0.00096 -0.00398 -0.00291 -0.00083 -0.00029 165 4XZ 0.00315 0.00132 0.00108 -0.00053 0.00058 166 4YZ -0.01343 0.00560 0.00060 -0.00034 -0.00445 167 19 H 1S 0.01731 -0.05426 -0.00183 -0.01714 0.00248 168 2S 0.03158 -0.04568 0.00338 -0.02142 0.00777 169 20 H 1S 0.00129 0.00528 -0.02013 -0.00620 -0.00717 170 2S 0.00375 -0.00879 -0.03010 -0.00048 -0.01293 171 21 H 1S 0.01331 0.02611 -0.00576 -0.00389 0.01456 172 2S 0.01084 0.02234 -0.00304 0.00417 0.01565 173 22 H 1S -0.25168 0.10683 0.02408 -0.03461 -0.08960 174 2S -0.22184 0.02571 0.01258 -0.03136 -0.07219 175 23 O 1S -0.01559 0.04038 -0.00242 0.00770 0.00881 176 2S 0.03598 -0.10125 0.01027 -0.01669 -0.02008 177 2PX 0.12243 0.08930 -0.04525 -0.02005 0.05827 178 2PY 0.03518 0.08210 -0.00658 0.05226 0.01401 179 2PZ -0.03308 0.00251 0.12210 0.01203 0.02281 180 3S 0.03736 -0.15044 0.02122 -0.00629 -0.02896 181 3PX 0.05765 0.04383 -0.01533 -0.01113 0.03105 182 3PY 0.03158 0.05909 -0.00784 0.02936 0.01152 183 3PZ -0.03383 0.00882 0.07570 0.00836 0.01213 184 4XX 0.00613 0.00855 0.00059 -0.00275 0.00271 185 4YY 0.00140 0.00252 -0.00131 0.00243 0.00105 186 4ZZ -0.00809 -0.00023 -0.00041 -0.00140 -0.00238 187 4XY 0.00633 0.00806 -0.00221 0.00391 0.00275 188 4XZ 0.00651 -0.00276 0.00141 0.00046 0.00347 189 4YZ -0.00025 -0.00115 0.00501 -0.00110 0.00106 161 162 163 164 165 161 4XX 0.00341 162 4YY -0.00091 0.00183 163 4ZZ -0.00139 -0.00036 0.00220 164 4XY 0.00048 0.00003 -0.00031 0.00133 165 4XZ -0.00011 0.00025 -0.00036 -0.00048 0.00187 166 4YZ -0.00047 -0.00030 0.00056 -0.00019 0.00006 167 19 H 1S 0.00233 0.00118 0.00033 -0.00024 -0.00034 168 2S 0.00393 -0.00273 0.00150 -0.00118 -0.00077 169 20 H 1S 0.00217 0.00012 -0.00270 0.00114 0.00334 170 2S 0.00509 0.00029 -0.00535 0.00215 0.00632 171 21 H 1S -0.00273 0.00041 0.00062 0.00062 -0.00163 172 2S -0.00377 0.00069 0.00192 0.00129 -0.00447 173 22 H 1S -0.01287 -0.00580 0.01564 -0.00184 -0.00318 174 2S -0.01191 -0.00433 0.01631 -0.00106 -0.00490 175 23 O 1S -0.00623 0.00128 0.00241 -0.00478 0.00369 176 2S 0.01522 -0.00293 -0.00501 0.01075 -0.00827 177 2PX 0.00849 -0.00989 -0.00109 0.01092 -0.02380 178 2PY 0.01496 -0.01449 -0.00079 -0.01570 -0.00556 179 2PZ -0.02835 0.00500 0.02246 -0.00539 -0.01772 180 3S 0.01526 0.00158 -0.00762 0.01618 -0.00844 181 3PX 0.00305 -0.00595 0.00169 0.00543 -0.01608 182 3PY 0.01130 -0.01024 -0.00127 -0.00933 -0.00395 183 3PZ -0.01964 0.00336 0.01562 -0.00204 -0.01391 184 4XX 0.00001 -0.00043 0.00007 0.00031 -0.00035 185 4YY 0.00080 -0.00067 -0.00010 -0.00115 -0.00009 186 4ZZ -0.00064 0.00009 0.00056 -0.00006 0.00030 187 4XY 0.00036 -0.00026 -0.00037 0.00017 -0.00102 188 4XZ -0.00032 0.00019 0.00010 -0.00020 -0.00005 189 4YZ -0.00080 -0.00006 0.00092 -0.00021 -0.00069 166 167 168 169 170 166 4YZ 0.00102 167 19 H 1S -0.00747 0.22177 168 2S -0.00679 0.17845 0.17058 169 20 H 1S 0.00066 -0.00918 -0.02197 0.22463 170 2S 0.00077 -0.02120 -0.03701 0.18743 0.20222 171 21 H 1S -0.00099 0.00153 0.00502 -0.04303 -0.08615 172 2S -0.00163 0.00384 0.01380 -0.08403 -0.11336 173 22 H 1S 0.01056 -0.02178 -0.02067 -0.00918 -0.02120 174 2S 0.00888 -0.02067 -0.01830 -0.02197 -0.03701 175 23 O 1S 0.00184 -0.00242 -0.00224 0.00787 0.00167 176 2S -0.00408 0.00608 0.00633 -0.01819 -0.00373 177 2PX -0.00552 0.01364 0.02546 -0.01274 -0.04797 178 2PY 0.00668 0.01135 0.03143 -0.01168 -0.03007 179 2PZ -0.00233 -0.00116 0.00397 -0.08069 -0.16545 180 3S -0.00740 0.01777 0.01370 -0.03986 -0.01269 181 3PX -0.00289 0.00913 0.01549 -0.01707 -0.04531 182 3PY 0.00393 0.01017 0.02430 -0.00656 -0.01876 183 3PZ -0.00181 0.00038 0.00376 -0.07018 -0.12558 184 4XX -0.00019 0.00034 0.00095 -0.00216 -0.00351 185 4YY 0.00048 0.00018 0.00121 0.00037 -0.00155 186 4ZZ 0.00030 -0.00092 -0.00159 0.00500 0.00488 187 4XY -0.00013 -0.00111 -0.00060 -0.00026 -0.00065 188 4XZ -0.00031 0.00126 0.00169 -0.00311 -0.00350 189 4YZ -0.00006 0.00061 0.00109 0.00151 -0.00339 171 172 173 174 175 171 21 H 1S 0.22445 172 2S 0.17771 0.16893 173 22 H 1S 0.00153 0.00384 0.22177 174 2S 0.00502 0.01380 0.17845 0.17058 175 23 O 1S 0.01173 0.00785 0.01237 0.01228 2.07571 176 2S -0.02766 -0.01903 -0.02763 -0.02605 -0.17688 177 2PX 0.05271 0.09033 -0.00181 0.00228 0.01627 178 2PY -0.01437 -0.03588 0.00815 0.00419 0.03766 179 2PZ 0.03300 0.07925 0.06447 0.12104 0.00290 180 3S -0.04820 -0.02268 -0.05814 -0.05156 -0.24903 181 3PX 0.04195 0.06368 0.01004 0.01844 0.00957 182 3PY -0.00598 -0.01932 0.00298 -0.00264 0.02548 183 3PZ 0.03308 0.06936 0.05334 0.09047 0.00233 184 4XX 0.00742 0.00734 0.00179 0.00008 -0.01640 185 4YY -0.00028 -0.00301 -0.00028 0.00008 -0.01246 186 4ZZ -0.00215 -0.00255 0.00493 0.00490 -0.01228 187 4XY -0.00261 0.00038 -0.00174 -0.00210 0.00180 188 4XZ -0.00066 0.00082 -0.00468 -0.00218 0.00327 189 4YZ 0.00008 0.00085 0.00251 0.00475 -0.00120 176 177 178 179 180 176 2S 0.49751 177 2PX -0.03434 0.59360 178 2PY -0.06775 0.02538 0.66306 179 2PZ -0.01142 0.11816 -0.05581 0.77391 180 3S 0.59811 -0.07564 -0.21877 0.00916 0.77606 181 3PX -0.01953 0.35459 0.03279 0.14229 -0.04601 182 3PY -0.04635 0.04029 0.42793 -0.05723 -0.14359 183 3PZ -0.00964 0.12266 -0.05872 0.52620 0.00765 184 4XX -0.00052 0.01634 -0.00371 0.00215 -0.00189 185 4YY -0.00864 -0.00272 0.03950 -0.00557 -0.01890 186 4ZZ -0.00924 -0.00385 -0.00485 0.00109 -0.01040 187 4XY -0.00392 0.02422 0.01052 0.00325 -0.00688 188 4XZ -0.00697 0.00248 -0.00097 0.01143 -0.00708 189 4YZ 0.00237 0.00393 0.00104 0.02936 0.00239 181 182 183 184 185 181 3PX 0.22231 182 3PY 0.03264 0.27958 183 3PZ 0.12083 -0.05031 0.36454 184 4XX 0.00936 -0.00140 0.00280 0.00111 185 4YY -0.00073 0.02510 -0.00536 -0.00030 0.00279 186 4ZZ -0.00228 -0.00331 0.00058 -0.00002 -0.00008 187 4XY 0.01428 0.00753 0.00360 0.00044 0.00041 188 4XZ 0.00224 -0.00090 0.00763 -0.00002 0.00000 189 4YZ 0.00511 -0.00008 0.01933 0.00004 0.00000 186 187 188 189 186 4ZZ 0.00070 187 4XY -0.00027 0.00149 188 4XZ 0.00000 0.00013 0.00051 189 4YZ 0.00008 0.00003 0.00037 0.00133 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05297 2 2S -0.01121 0.30955 3 2PX 0.00000 0.00000 0.38625 4 2PY 0.00000 0.00000 0.00000 0.41093 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.38916 6 3S -0.04033 0.24198 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.09288 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09169 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09591 10 4XX -0.00108 -0.00526 0.00000 0.00000 0.00000 11 4YY -0.00138 0.00068 0.00000 0.00000 0.00000 12 4ZZ -0.00110 -0.00461 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 -0.00018 -0.00001 -0.00025 -0.00122 17 2S -0.00021 0.00513 0.00014 0.00463 0.02438 18 2PX -0.00001 0.00013 0.00348 0.00007 0.00044 19 2PY -0.00024 0.00492 0.00010 -0.00068 0.01764 20 2PZ -0.00110 0.02095 0.00043 0.01442 0.05344 21 3S 0.00091 0.00096 -0.00013 0.00839 0.02065 22 3PX -0.00001 0.00014 0.00201 0.00005 0.00011 23 3PY -0.00032 0.00241 0.00012 0.00031 0.01293 24 3PZ 0.00013 0.01071 -0.00006 0.00629 0.01256 25 4XX 0.00000 -0.00015 0.00000 -0.00008 -0.00042 26 4YY 0.00000 -0.00024 0.00000 -0.00010 -0.00058 27 4ZZ -0.00008 0.00180 0.00004 0.00148 0.00034 28 4XY 0.00000 0.00001 0.00022 0.00000 0.00002 29 4XZ 0.00000 0.00002 0.00100 0.00002 0.00003 30 4YZ -0.00006 0.00096 0.00002 0.00001 0.00180 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00009 0.00000 -0.00024 -0.00020 33 2PX 0.00000 0.00000 -0.00008 0.00000 0.00000 34 2PY 0.00000 -0.00027 0.00000 -0.00049 -0.00040 35 2PZ 0.00000 -0.00009 0.00000 -0.00008 -0.00012 36 3S -0.00003 -0.00100 0.00005 -0.00488 0.00031 37 3PX 0.00000 -0.00001 -0.00137 -0.00001 0.00001 38 3PY 0.00006 -0.00213 0.00001 -0.00454 0.00090 39 3PZ -0.00007 -0.00048 0.00002 -0.00033 0.00056 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00001 0.00000 0.00004 0.00003 42 4ZZ 0.00000 0.00000 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 0.00003 0.00000 0.00008 0.00009 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00005 0.00000 -0.00013 0.00000 48 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 49 2PY 0.00000 -0.00013 0.00000 -0.00027 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 51 3S 0.00011 -0.00078 0.00000 -0.00078 0.00000 52 3PX 0.00000 0.00000 -0.00092 0.00000 0.00000 53 3PY 0.00016 -0.00021 0.00000 0.00275 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00065 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00002 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00002 -0.00004 -0.00009 -0.00002 63 2PX 0.00000 -0.00005 -0.00003 -0.00006 -0.00002 64 2PY 0.00000 -0.00011 -0.00018 -0.00028 -0.00004 65 2PZ 0.00000 -0.00001 -0.00001 -0.00001 0.00000 66 3S -0.00001 -0.00088 -0.00011 -0.00362 -0.00032 67 3PX 0.00000 -0.00076 -0.00016 -0.00068 -0.00034 68 3PY 0.00006 -0.00184 -0.00214 -0.00406 -0.00036 69 3PZ 0.00000 -0.00017 -0.00016 -0.00012 -0.00004 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00001 0.00001 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00001 0.00002 0.00002 0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 76 6 C 1S 0.00000 -0.00011 -0.00073 -0.00012 -0.00019 77 2S -0.00013 0.00313 0.01492 0.00237 0.00424 78 2PX -0.00072 0.01612 0.03451 0.00738 0.01316 79 2PY -0.00010 0.00226 0.00790 -0.00065 0.00211 80 2PZ -0.00019 0.00421 0.01343 0.00201 -0.00012 81 3S 0.00085 -0.00009 0.02605 0.00557 0.00573 82 3PX -0.00051 0.01228 0.01374 0.00465 0.00862 83 3PY -0.00014 0.00104 0.00563 0.00063 0.00152 84 3PZ -0.00010 0.00265 0.01014 0.00112 -0.00208 85 4XX -0.00004 0.00109 -0.00020 0.00060 0.00118 86 4YY 0.00000 -0.00016 -0.00034 -0.00001 -0.00009 87 4ZZ 0.00000 -0.00012 -0.00013 0.00002 -0.00012 88 4XY -0.00002 0.00046 0.00067 0.00013 0.00030 89 4XZ -0.00003 0.00072 0.00111 0.00027 -0.00003 90 4YZ -0.00001 0.00012 0.00031 0.00004 0.00000 91 7 H 1S -0.00181 0.02868 0.00002 0.09906 0.00009 92 2S -0.00123 0.01170 0.00001 0.06337 0.00010 93 8 H 1S 0.00000 -0.00010 0.00000 0.00000 -0.00048 94 2S 0.00015 -0.00208 -0.00005 0.00000 -0.00879 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00010 0.00000 0.00017 0.00034 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00003 0.00000 0.00008 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00008 0.00006 0.00014 0.00013 101 12 H 1S 0.00000 -0.00013 -0.00047 0.00000 0.00000 102 2S 0.00012 -0.00220 -0.00737 0.00000 0.00006 103 13 H 1S 0.00000 -0.00012 -0.00017 0.00000 -0.00031 104 2S 0.00013 -0.00230 -0.00219 -0.00002 -0.00563 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00009 0.00015 0.00014 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00003 -0.00005 -0.00010 -0.00003 109 2PX 0.00000 -0.00003 0.00000 -0.00004 -0.00002 110 2PY 0.00000 -0.00013 -0.00017 -0.00031 -0.00008 111 2PZ 0.00000 -0.00002 -0.00003 -0.00003 -0.00001 112 3S -0.00001 -0.00119 -0.00018 -0.00351 -0.00020 113 3PX 0.00000 -0.00025 0.00005 -0.00028 -0.00044 114 3PY 0.00007 -0.00204 -0.00119 -0.00385 -0.00054 115 3PZ -0.00001 -0.00033 0.00012 -0.00007 -0.00007 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00001 0.00001 0.00002 0.00001 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00001 0.00002 0.00002 0.00000 129 3PY 0.00000 0.00001 0.00000 0.00002 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00004 0.00017 0.00002 0.00000 143 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 144 3PY 0.00000 -0.00001 0.00009 0.00000 0.00000 145 3PZ 0.00000 0.00001 0.00003 0.00000 0.00003 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 -0.00014 -0.00068 -0.00013 -0.00033 153 2S -0.00015 0.00373 0.01500 0.00263 0.00774 154 2PX -0.00057 0.01179 0.01889 0.00671 0.01835 155 2PY -0.00012 0.00262 0.00776 -0.00075 0.00385 156 2PZ -0.00039 0.00799 0.02103 0.00368 0.00375 157 3S 0.00079 0.00407 0.01666 0.00504 0.00745 158 3PX 0.00008 0.00357 0.00220 0.00367 0.01181 159 3PY -0.00019 0.00122 0.00478 0.00092 0.00280 160 3PZ -0.00018 0.00645 0.01032 0.00190 -0.00150 161 4XX -0.00003 0.00083 -0.00066 0.00042 0.00134 162 4YY 0.00000 -0.00021 -0.00033 -0.00001 -0.00018 163 4ZZ 0.00000 -0.00007 0.00013 0.00008 -0.00043 164 4XY -0.00002 0.00039 0.00044 0.00012 0.00044 165 4XZ -0.00006 0.00115 0.00148 0.00048 0.00020 166 4YZ -0.00001 0.00019 0.00031 0.00008 0.00004 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00009 0.00009 0.00016 0.00018 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00003 0.00007 0.00001 -0.00003 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 173 22 H 1S 0.00000 -0.00015 -0.00017 0.00000 -0.00046 174 2S 0.00021 -0.00293 -0.00266 -0.00002 -0.00757 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 177 2PX 0.00000 -0.00003 -0.00020 0.00000 -0.00001 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 180 3S 0.00001 -0.00043 -0.00200 0.00001 0.00007 181 3PX 0.00005 -0.00152 -0.00522 -0.00004 -0.00015 182 3PY 0.00000 -0.00004 -0.00006 -0.00004 -0.00001 183 3PZ 0.00001 -0.00023 -0.00077 -0.00002 0.00031 184 4XX 0.00000 0.00001 0.00008 0.00000 0.00001 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.38163 7 3PX 0.00000 0.07566 8 3PY 0.00000 0.00000 0.08385 9 3PZ 0.00000 0.00000 0.00000 0.08323 10 4XX -0.00487 0.00000 0.00000 0.00000 0.00139 11 4YY 0.00229 0.00000 0.00000 0.00000 -0.00021 12 4ZZ -0.00415 0.00000 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 -0.00042 -0.00001 -0.00057 -0.00148 0.00000 17 2S 0.00704 0.00009 0.00561 0.01735 -0.00032 18 2PX -0.00006 0.00436 -0.00007 0.00021 0.00001 19 2PY 0.00405 0.00006 -0.00177 0.01127 -0.00010 20 2PZ 0.02769 0.00015 0.00829 0.01599 -0.00068 21 3S -0.02336 -0.00021 0.00373 0.01533 -0.00044 22 3PX 0.00006 0.00314 -0.00004 -0.00005 -0.00002 23 3PY 0.00241 0.00009 -0.00099 0.00955 -0.00046 24 3PZ 0.00602 -0.00010 0.00218 0.00242 -0.00073 25 4XX -0.00041 -0.00001 -0.00017 -0.00037 0.00001 26 4YY -0.00047 0.00000 -0.00043 -0.00084 0.00000 27 4ZZ 0.00248 0.00002 0.00082 0.00023 0.00000 28 4XY 0.00000 0.00013 0.00000 0.00001 0.00000 29 4XZ 0.00000 0.00052 0.00000 0.00001 0.00000 30 4YZ 0.00061 0.00000 0.00009 0.00027 -0.00003 31 3 C 1S 0.00005 0.00000 0.00009 0.00012 0.00000 32 2S -0.00090 -0.00001 -0.00145 -0.00192 0.00000 33 2PX 0.00000 -0.00078 -0.00002 -0.00003 0.00000 34 2PY -0.00175 -0.00003 -0.00024 -0.00367 0.00000 35 2PZ -0.00140 -0.00001 -0.00009 -0.00081 0.00000 36 3S -0.00069 0.00009 -0.00819 -0.00021 -0.00006 37 3PX -0.00001 -0.00305 -0.00003 -0.00005 0.00000 38 3PY -0.00304 0.00000 -0.00219 -0.00061 -0.00018 39 3PZ -0.00188 0.00004 -0.00050 0.00006 -0.00001 40 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 41 4YY 0.00005 0.00000 0.00009 0.00010 0.00000 42 4ZZ 0.00004 0.00000 0.00009 0.00007 0.00000 43 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 45 4YZ 0.00022 0.00000 0.00020 0.00016 0.00000 46 4 C 1S 0.00011 0.00000 0.00016 0.00000 0.00000 47 2S -0.00078 0.00000 -0.00021 0.00000 0.00000 48 2PX 0.00000 -0.00092 0.00000 0.00000 0.00000 49 2PY -0.00078 0.00000 0.00275 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00065 0.00000 51 3S -0.00189 0.00000 0.00285 0.00000 -0.00002 52 3PX 0.00000 -0.00322 0.00000 0.00000 0.00000 53 3PY 0.00285 0.00000 0.01044 0.00000 -0.00004 54 3PZ 0.00000 0.00000 0.00000 -0.00112 0.00000 55 4XX -0.00002 0.00000 -0.00004 0.00000 0.00000 56 4YY 0.00001 0.00000 -0.00004 0.00000 0.00000 57 4ZZ -0.00002 0.00000 -0.00009 0.00000 0.00000 58 4XY 0.00000 -0.00005 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00006 0.00000 61 5 C 1S 0.00001 0.00003 0.00006 0.00001 0.00000 62 2S -0.00020 -0.00060 -0.00092 -0.00019 0.00000 63 2PX 0.00019 -0.00026 0.00163 -0.00046 0.00000 64 2PY -0.00063 -0.00214 -0.00083 -0.00054 -0.00001 65 2PZ 0.00004 -0.00042 0.00046 -0.00010 0.00000 66 3S -0.00237 -0.00061 -0.00770 -0.00116 -0.00007 67 3PX -0.00003 -0.00003 0.00167 -0.00120 0.00000 68 3PY -0.00207 -0.00462 -0.00357 -0.00075 -0.00020 69 3PZ -0.00003 -0.00083 0.00040 -0.00056 0.00000 70 4XX 0.00000 0.00001 0.00008 0.00001 0.00000 71 4YY 0.00002 -0.00003 0.00003 -0.00002 0.00000 72 4ZZ -0.00002 0.00004 -0.00008 0.00001 0.00000 73 4XY 0.00003 0.00005 0.00003 0.00004 0.00000 74 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 75 4YZ 0.00002 0.00005 0.00001 -0.00001 0.00000 76 6 C 1S 0.00011 -0.00085 -0.00028 -0.00016 -0.00005 77 2S 0.00171 0.01067 0.00247 0.00252 0.00116 78 2PX 0.01476 0.01003 0.00194 0.00712 -0.00043 79 2PY 0.00097 0.00580 -0.00111 0.00147 0.00061 80 2PZ 0.00464 0.00900 0.00093 -0.00133 0.00105 81 3S -0.02238 0.01887 0.00289 0.00113 0.00231 82 3PX 0.00107 0.00056 0.00016 0.00486 -0.00013 83 3PY -0.00094 0.00490 0.00000 0.00117 0.00051 84 3PZ -0.00084 0.00826 -0.00001 -0.00056 0.00086 85 4XX 0.00178 0.00007 0.00042 0.00084 0.00009 86 4YY -0.00030 -0.00051 -0.00029 -0.00014 -0.00004 87 4ZZ -0.00059 -0.00017 -0.00002 -0.00039 -0.00004 88 4XY 0.00019 0.00010 0.00026 0.00009 -0.00004 89 4XZ 0.00035 0.00014 0.00003 0.00007 -0.00008 90 4YZ 0.00005 0.00011 0.00007 0.00001 0.00002 91 7 H 1S 0.04008 -0.00002 0.05161 0.00000 -0.00102 92 2S 0.02191 0.00000 0.04830 0.00010 -0.00251 93 8 H 1S -0.00250 0.00000 -0.00001 -0.00399 0.00000 94 2S -0.00934 -0.00004 -0.00001 -0.01569 0.00020 95 9 H 1S 0.00007 0.00000 0.00004 0.00020 0.00000 96 2S 0.00116 0.00001 0.00093 0.00243 0.00000 97 10 H 1S 0.00000 0.00000 -0.00005 0.00000 0.00000 98 2S 0.00025 0.00000 -0.00016 0.00000 0.00000 99 11 H 1S 0.00000 0.00011 -0.00010 0.00001 0.00000 100 2S -0.00001 0.00071 -0.00042 0.00046 0.00001 101 12 H 1S -0.00121 -0.00252 0.00010 -0.00005 0.00011 102 2S -0.00228 -0.01042 0.00026 0.00007 0.00071 103 13 H 1S -0.00198 -0.00198 0.00001 -0.00129 -0.00001 104 2S -0.00854 -0.00474 -0.00007 -0.00757 -0.00031 105 14 H 1S 0.00000 0.00010 -0.00008 0.00001 0.00000 106 2S 0.00020 0.00088 -0.00001 0.00006 0.00000 107 15 C 1S 0.00002 0.00003 0.00004 0.00003 0.00000 108 2S -0.00064 -0.00077 -0.00096 -0.00049 0.00000 109 2PX 0.00017 -0.00007 0.00082 -0.00022 0.00000 110 2PY -0.00188 -0.00152 -0.00062 -0.00172 -0.00001 111 2PZ -0.00046 -0.00079 0.00046 0.00003 0.00000 112 3S -0.00333 0.00012 -0.00546 -0.00107 -0.00006 113 3PX -0.00019 -0.00005 0.00022 -0.00105 -0.00004 114 3PY -0.00566 -0.00161 -0.00259 -0.00266 -0.00013 115 3PZ -0.00162 -0.00067 0.00016 -0.00035 0.00002 116 4XX 0.00003 0.00003 0.00015 0.00004 0.00000 117 4YY -0.00002 -0.00004 -0.00001 -0.00006 0.00000 118 4ZZ -0.00001 0.00004 -0.00012 0.00001 0.00000 119 4XY 0.00004 0.00002 0.00008 0.00004 0.00000 120 4XZ 0.00001 0.00000 0.00004 0.00000 0.00000 121 4YZ 0.00007 0.00008 0.00006 -0.00001 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00002 0.00000 -0.00001 0.00000 0.00000 124 2PX -0.00001 0.00002 -0.00005 0.00001 0.00000 125 2PY 0.00000 0.00005 0.00002 0.00001 0.00000 126 2PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 127 3S -0.00035 -0.00011 -0.00010 -0.00009 0.00000 128 3PX 0.00006 0.00019 -0.00026 0.00003 0.00000 129 3PY -0.00002 0.00042 0.00018 0.00006 0.00000 130 3PZ -0.00005 0.00000 -0.00012 0.00012 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 134 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00002 0.00002 -0.00004 -0.00001 0.00000 139 2PX 0.00013 0.00000 -0.00002 -0.00003 0.00000 140 2PY -0.00002 -0.00002 -0.00003 0.00000 0.00000 141 2PZ 0.00000 0.00001 -0.00001 0.00001 0.00000 142 3S 0.00029 0.00056 -0.00008 -0.00005 0.00000 143 3PX -0.00023 -0.00015 -0.00041 -0.00006 0.00000 144 3PY -0.00053 0.00027 0.00000 0.00001 -0.00001 145 3PZ 0.00010 0.00009 0.00003 0.00031 0.00000 146 4XX -0.00005 -0.00004 -0.00004 0.00000 0.00000 147 4YY -0.00001 0.00001 0.00000 0.00000 0.00000 148 4ZZ 0.00002 0.00001 0.00002 0.00000 0.00000 149 4XY -0.00001 -0.00002 -0.00001 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00033 -0.00041 -0.00008 -0.00057 -0.00003 153 2S 0.00179 0.00996 0.00170 0.00676 0.00073 154 2PX 0.01511 0.00396 0.00430 0.01059 -0.00018 155 2PY 0.00292 0.00511 -0.00082 0.00399 0.00038 156 2PZ 0.01533 0.01220 0.00336 -0.00269 0.00093 157 3S -0.01269 0.00673 0.00128 0.00431 0.00128 158 3PX -0.00874 -0.00148 0.00027 0.00650 0.00046 159 3PY 0.00207 0.00447 -0.00079 0.00323 0.00025 160 3PZ 0.00909 0.00685 0.00139 -0.00342 0.00069 161 4XX 0.00339 -0.00050 0.00071 0.00168 0.00005 162 4YY -0.00069 -0.00035 -0.00027 -0.00055 -0.00004 163 4ZZ -0.00171 0.00013 -0.00038 -0.00081 -0.00004 164 4XY 0.00020 0.00003 0.00024 0.00015 -0.00002 165 4XZ 0.00115 0.00014 0.00027 -0.00007 -0.00007 166 4YZ 0.00014 0.00013 0.00007 0.00000 0.00001 167 19 H 1S 0.00007 0.00010 -0.00007 0.00009 0.00000 168 2S 0.00067 0.00078 -0.00036 0.00106 0.00001 169 20 H 1S 0.00007 -0.00001 0.00006 -0.00003 0.00000 170 2S 0.00185 0.00020 0.00093 -0.00050 -0.00001 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S -0.00021 -0.00012 -0.00008 -0.00001 0.00000 173 22 H 1S -0.00516 -0.00169 -0.00020 -0.00321 0.00000 174 2S -0.02131 -0.00521 -0.00050 -0.01411 -0.00016 175 23 O 1S -0.00001 -0.00003 -0.00001 0.00001 0.00000 176 2S 0.00031 0.00031 0.00010 -0.00007 0.00000 177 2PX -0.00308 -0.00291 -0.00023 -0.00031 0.00002 178 2PY -0.00006 0.00012 -0.00030 -0.00003 0.00000 179 2PZ -0.00088 -0.00023 -0.00007 0.00065 0.00000 180 3S -0.00017 -0.00030 0.00038 -0.00035 0.00006 181 3PX -0.01746 -0.01020 -0.00093 -0.00109 0.00062 182 3PY -0.00031 0.00039 -0.00137 -0.00010 -0.00001 183 3PZ -0.00467 -0.00120 -0.00027 0.00400 0.00004 184 4XX -0.00009 0.00036 0.00000 0.00001 0.00001 185 4YY 0.00012 -0.00014 0.00000 0.00003 0.00000 186 4ZZ -0.00002 -0.00006 0.00000 -0.00001 0.00000 187 4XY 0.00002 0.00003 -0.00007 0.00000 0.00000 188 4XZ -0.00001 0.00002 0.00000 0.00001 0.00000 189 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00185 12 4ZZ -0.00024 0.00140 13 4XY 0.00000 0.00000 0.00063 14 4XZ 0.00000 0.00000 0.00000 0.00119 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00074 16 2 C 1S 0.00001 -0.00010 0.00000 0.00000 -0.00006 17 2S -0.00022 0.00209 0.00001 0.00003 0.00101 18 2PX 0.00000 0.00005 0.00020 0.00111 0.00002 19 2PY -0.00009 0.00148 0.00000 0.00002 0.00001 20 2PZ -0.00026 0.00077 0.00002 0.00005 0.00187 21 3S -0.00143 0.00323 0.00000 0.00001 0.00043 22 3PX 0.00000 0.00005 0.00013 0.00110 0.00000 23 3PY -0.00020 0.00096 0.00000 0.00000 -0.00004 24 3PZ -0.00065 0.00070 0.00000 0.00001 0.00019 25 4XX 0.00000 -0.00004 0.00000 0.00000 -0.00002 26 4YY 0.00002 -0.00007 0.00000 0.00000 0.00000 27 4ZZ -0.00013 0.00009 0.00000 0.00000 -0.00006 28 4XY 0.00000 0.00000 0.00000 -0.00006 0.00000 29 4XZ 0.00000 0.00000 0.00003 -0.00005 0.00000 30 4YZ 0.00000 -0.00006 0.00000 0.00000 0.00001 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00003 -0.00001 0.00000 0.00000 0.00002 33 2PX 0.00000 0.00000 0.00000 0.00002 0.00000 34 2PY 0.00009 -0.00001 0.00000 0.00000 0.00010 35 2PZ 0.00002 0.00000 0.00000 0.00000 0.00001 36 3S 0.00038 -0.00010 0.00000 0.00000 0.00011 37 3PX 0.00000 0.00001 0.00003 0.00021 0.00000 38 3PY 0.00052 -0.00010 0.00000 0.00000 0.00016 39 3PZ 0.00002 0.00003 0.00000 0.00000 0.00004 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00001 -0.00002 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 53 3PY -0.00004 -0.00009 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00001 0.00000 0.00001 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00004 0.00000 0.00004 0.00000 0.00001 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00030 -0.00007 0.00005 0.00002 0.00001 67 3PX 0.00003 -0.00002 0.00001 0.00001 0.00000 68 3PY 0.00050 -0.00012 0.00014 -0.00004 0.00004 69 3PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 -0.00002 -0.00004 -0.00001 77 2S -0.00021 -0.00015 0.00043 0.00080 0.00013 78 2PX -0.00022 -0.00017 0.00070 0.00116 0.00035 79 2PY -0.00001 0.00005 0.00014 0.00031 0.00003 80 2PZ -0.00008 -0.00012 0.00030 -0.00003 0.00001 81 3S -0.00118 -0.00022 0.00029 0.00063 0.00008 82 3PX -0.00056 -0.00002 0.00012 0.00020 0.00010 83 3PY -0.00020 -0.00005 0.00019 0.00013 0.00003 84 3PZ -0.00017 -0.00040 0.00010 0.00009 -0.00001 85 4XX -0.00005 -0.00005 -0.00003 -0.00006 0.00002 86 4YY 0.00002 -0.00001 0.00000 -0.00001 0.00000 87 4ZZ -0.00001 0.00002 -0.00002 0.00000 0.00000 88 4XY 0.00000 -0.00002 -0.00001 0.00002 0.00000 89 4XZ 0.00000 0.00000 0.00003 0.00001 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00771 -0.00110 0.00001 0.00000 0.00002 92 2S 0.00690 -0.00276 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00004 0.00000 0.00000 0.00000 94 2S -0.00021 0.00020 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00002 0.00001 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00001 0.00000 0.00000 -0.00001 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00015 -0.00013 -0.00002 -0.00003 0.00000 103 13 H 1S 0.00000 0.00005 0.00000 0.00005 0.00000 104 2S -0.00011 0.00070 -0.00001 0.00011 -0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 0.00001 -0.00001 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00001 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00005 -0.00001 0.00003 0.00000 0.00002 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00029 -0.00006 0.00004 0.00001 0.00003 113 3PX 0.00002 0.00003 0.00000 0.00000 0.00000 114 3PY 0.00046 -0.00015 0.00009 -0.00003 0.00006 115 3PZ -0.00001 0.00000 0.00002 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00001 153 2S -0.00020 0.00006 0.00040 0.00121 0.00023 154 2PX -0.00038 -0.00006 0.00038 0.00107 0.00042 155 2PY -0.00001 0.00017 0.00010 0.00052 0.00006 156 2PZ -0.00009 -0.00036 0.00052 0.00015 0.00010 157 3S -0.00096 0.00030 0.00023 0.00074 0.00011 158 3PX -0.00087 0.00017 0.00002 0.00010 0.00013 159 3PY -0.00018 0.00005 0.00012 0.00016 0.00004 160 3PZ -0.00022 -0.00048 0.00012 -0.00002 -0.00001 161 4XX -0.00002 -0.00007 -0.00003 -0.00005 0.00002 162 4YY 0.00002 -0.00002 0.00000 -0.00001 0.00000 163 4ZZ -0.00002 0.00003 -0.00002 0.00000 -0.00001 164 4XY 0.00000 -0.00002 0.00000 0.00002 0.00000 165 4XZ -0.00001 0.00000 0.00005 0.00004 0.00001 166 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S -0.00002 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00007 0.00000 0.00003 0.00000 174 2S -0.00017 0.00076 -0.00001 -0.00002 -0.00002 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 -0.00001 0.00000 -0.00001 0.00000 181 3PX -0.00005 -0.00003 -0.00002 -0.00003 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05401 17 2S -0.01372 0.32541 18 2PX 0.00000 0.00000 0.33893 19 2PY 0.00000 0.00000 0.00000 0.42653 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.40320 21 3S -0.03117 0.21191 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.13288 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07769 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.07430 25 4XX -0.00086 -0.01125 0.00000 0.00000 0.00000 26 4YY -0.00138 -0.00113 0.00000 0.00000 0.00000 27 4ZZ -0.00149 0.00043 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 -0.00078 0.00000 -0.00375 0.00000 32 2S -0.00078 0.01351 0.00000 0.04894 0.00000 33 2PX 0.00000 0.00000 0.03748 0.00000 0.00000 34 2PY -0.00375 0.04894 0.00000 0.10552 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00332 36 3S -0.00011 0.01027 0.00000 0.03326 0.00000 37 3PX 0.00000 0.00000 0.05444 0.00000 0.00000 38 3PY -0.00167 0.02432 0.00000 0.01491 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00677 40 4XX 0.00000 -0.00047 0.00000 -0.00101 0.00000 41 4YY -0.00032 0.00361 0.00000 0.00208 0.00000 42 4ZZ 0.00000 -0.00078 0.00000 -0.00178 0.00000 43 4XY 0.00000 0.00000 0.00276 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 0.00271 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00009 0.00000 -0.00027 -0.00009 48 2PX 0.00000 0.00000 -0.00008 0.00000 0.00000 49 2PY 0.00000 -0.00024 0.00000 -0.00049 -0.00008 50 2PZ 0.00000 -0.00020 0.00000 -0.00040 -0.00012 51 3S 0.00005 -0.00090 0.00000 -0.00175 -0.00140 52 3PX 0.00000 -0.00001 -0.00078 -0.00003 -0.00001 53 3PY 0.00009 -0.00146 -0.00002 -0.00024 -0.00009 54 3PZ 0.00012 -0.00192 -0.00003 -0.00367 -0.00080 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00003 0.00000 0.00009 0.00002 57 4ZZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 60 4YZ 0.00000 0.00002 0.00000 0.00010 0.00001 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 63 2PX 0.00000 0.00000 -0.00002 -0.00001 0.00000 64 2PY 0.00000 0.00000 0.00001 0.00000 -0.00002 65 2PZ 0.00000 0.00000 -0.00004 -0.00001 0.00000 66 3S 0.00001 -0.00030 -0.00103 -0.00010 -0.00041 67 3PX 0.00001 -0.00013 -0.00026 -0.00028 -0.00003 68 3PY 0.00001 -0.00024 0.00052 0.00005 -0.00059 69 3PZ 0.00000 -0.00008 -0.00044 -0.00002 -0.00017 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00004 -0.00009 0.00000 -0.00013 78 2PX 0.00000 -0.00006 0.00001 0.00000 -0.00021 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 -0.00016 -0.00006 -0.00001 -0.00029 81 3S 0.00006 -0.00085 -0.00206 -0.00001 -0.00163 82 3PX 0.00006 -0.00091 -0.00001 0.00003 -0.00248 83 3PY 0.00000 0.00005 0.00011 -0.00001 0.00008 84 3PZ 0.00014 -0.00171 0.00055 -0.00007 -0.00122 85 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00002 0.00003 0.00000 0.00006 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00001 0.00002 0.00000 0.00006 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00012 0.00000 -0.00037 -0.00018 92 2S 0.00012 -0.00190 -0.00002 -0.00508 -0.00233 93 8 H 1S -0.00206 0.03214 0.00036 0.03123 0.06614 94 2S -0.00147 0.01443 0.00023 0.01925 0.04285 95 9 H 1S 0.00000 -0.00019 0.00000 -0.00062 -0.00014 96 2S 0.00021 -0.00271 -0.00001 -0.00808 -0.00251 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00013 0.00000 0.00045 0.00004 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00004 0.00000 -0.00001 101 12 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 102 2S 0.00001 -0.00025 0.00005 0.00001 -0.00040 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00012 0.00011 0.00002 0.00035 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00001 0.00014 -0.00005 0.00003 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 -0.00001 0.00000 -0.00001 109 2PX 0.00000 0.00000 -0.00001 -0.00001 -0.00001 110 2PY 0.00000 0.00000 0.00001 0.00001 -0.00002 111 2PZ 0.00000 -0.00001 -0.00004 -0.00001 -0.00001 112 3S 0.00001 -0.00036 -0.00050 -0.00005 -0.00081 113 3PX 0.00001 -0.00005 -0.00002 -0.00026 0.00002 114 3PY 0.00001 -0.00025 0.00030 0.00005 -0.00056 115 3PZ 0.00000 -0.00023 -0.00035 0.00000 -0.00054 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 -0.00001 -0.00001 0.00000 128 3PX 0.00000 0.00000 0.00000 -0.00001 0.00001 129 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 -0.00001 -0.00024 0.00000 0.00002 143 3PX 0.00000 0.00000 0.00070 0.00001 0.00002 144 3PY 0.00000 0.00001 0.00001 0.00000 0.00001 145 3PZ 0.00000 -0.00003 -0.00038 0.00001 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00004 -0.00004 0.00000 -0.00017 154 2PX 0.00000 -0.00005 -0.00001 0.00000 -0.00020 155 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 156 2PZ 0.00000 -0.00017 0.00002 -0.00001 -0.00041 157 3S 0.00006 -0.00044 -0.00102 0.00000 -0.00141 158 3PX 0.00004 -0.00097 -0.00004 0.00002 -0.00280 159 3PY 0.00000 0.00005 0.00004 -0.00002 0.00013 160 3PZ 0.00016 -0.00128 0.00003 -0.00005 -0.00057 161 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00002 0.00002 0.00000 0.00010 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00001 0.00001 0.00000 0.00003 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00002 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 -0.00004 0.00071 -0.00003 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00001 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00011 0.00003 0.00002 0.00040 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 -0.00004 -0.00011 0.00000 -0.00011 181 3PX 0.00000 -0.00012 -0.00017 0.00000 -0.00017 182 3PY 0.00000 -0.00001 -0.00003 0.00000 -0.00002 183 3PZ 0.00000 -0.00006 -0.00009 0.00000 0.00002 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.26067 22 3PX 0.00000 0.16356 23 3PY 0.00000 0.00000 0.05538 24 3PZ 0.00000 0.00000 0.00000 0.05078 25 4XX -0.00740 0.00000 0.00000 0.00000 0.00091 26 4YY -0.00149 0.00000 0.00000 0.00000 0.00004 27 4ZZ 0.00156 0.00000 0.00000 0.00000 0.00003 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 -0.00011 0.00000 -0.00167 0.00000 0.00000 32 2S 0.01027 0.00000 0.02432 0.00000 -0.00047 33 2PX 0.00000 0.05444 0.00000 0.00000 0.00000 34 2PY 0.03326 0.00000 0.01491 0.00000 -0.00101 35 2PZ 0.00000 0.00000 0.00000 0.00677 0.00000 36 3S -0.01073 0.00000 0.01289 0.00000 -0.00076 37 3PX 0.00000 0.09147 0.00000 0.00000 0.00000 38 3PY 0.01289 0.00000 0.00080 0.00000 -0.00068 39 3PZ 0.00000 0.00000 0.00000 0.00883 0.00000 40 4XX -0.00076 0.00000 -0.00068 0.00000 0.00002 41 4YY 0.00356 0.00000 0.00071 0.00000 -0.00007 42 4ZZ -0.00208 0.00000 -0.00195 0.00000 0.00001 43 4XY 0.00000 0.00166 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 0.00065 0.00000 46 4 C 1S -0.00003 0.00000 0.00006 -0.00007 0.00000 47 2S -0.00100 -0.00001 -0.00213 -0.00048 0.00000 48 2PX 0.00005 -0.00137 0.00001 0.00002 0.00000 49 2PY -0.00488 -0.00001 -0.00454 -0.00033 0.00000 50 2PZ 0.00031 0.00001 0.00090 0.00056 0.00000 51 3S -0.00069 -0.00001 -0.00304 -0.00188 0.00000 52 3PX 0.00009 -0.00305 0.00000 0.00004 0.00000 53 3PY -0.00819 -0.00003 -0.00219 -0.00050 -0.00001 54 3PZ -0.00021 -0.00005 -0.00061 0.00006 0.00000 55 4XX -0.00006 0.00000 -0.00018 -0.00001 0.00000 56 4YY 0.00038 0.00000 0.00052 0.00002 0.00000 57 4ZZ -0.00010 0.00001 -0.00010 0.00003 0.00000 58 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00021 0.00000 0.00000 0.00000 60 4YZ 0.00011 0.00000 0.00016 0.00004 0.00000 61 5 C 1S 0.00001 0.00004 0.00000 0.00001 0.00000 62 2S -0.00032 -0.00082 -0.00019 -0.00024 0.00000 63 2PX -0.00065 -0.00038 -0.00037 -0.00063 0.00000 64 2PY -0.00025 0.00020 0.00006 -0.00045 0.00000 65 2PZ -0.00035 -0.00116 -0.00058 -0.00001 0.00000 66 3S -0.00325 -0.00537 -0.00120 -0.00133 0.00002 67 3PX -0.00239 -0.00034 -0.00114 -0.00124 0.00001 68 3PY -0.00143 0.00191 -0.00001 -0.00146 0.00001 69 3PZ -0.00097 -0.00176 -0.00099 -0.00015 0.00001 70 4XX -0.00002 -0.00002 -0.00005 0.00000 0.00000 71 4YY 0.00002 -0.00004 0.00003 -0.00002 0.00000 72 4ZZ 0.00003 0.00012 0.00002 0.00004 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 74 4XZ -0.00002 0.00000 -0.00001 -0.00001 0.00000 75 4YZ -0.00001 0.00002 0.00001 -0.00002 0.00000 76 6 C 1S 0.00005 0.00010 0.00000 0.00011 0.00000 77 2S -0.00043 -0.00166 -0.00006 -0.00114 0.00000 78 2PX 0.00016 -0.00029 -0.00009 -0.00013 0.00000 79 2PY -0.00002 0.00003 0.00005 -0.00005 0.00000 80 2PZ -0.00170 -0.00116 -0.00018 -0.00212 0.00001 81 3S 0.00186 -0.00883 -0.00024 -0.00139 0.00007 82 3PX 0.00145 -0.00023 -0.00013 -0.00044 0.00002 83 3PY 0.00009 0.00028 0.00044 0.00001 0.00000 84 3PZ -0.00248 -0.00032 -0.00030 -0.00166 0.00013 85 4XX -0.00007 -0.00006 -0.00001 -0.00015 0.00000 86 4YY -0.00007 -0.00010 0.00000 -0.00009 0.00000 87 4ZZ 0.00024 0.00029 0.00002 0.00036 0.00000 88 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 89 4XZ 0.00007 0.00004 0.00000 0.00014 0.00000 90 4YZ 0.00000 0.00000 -0.00003 0.00000 0.00000 91 7 H 1S -0.00403 -0.00001 0.00011 -0.00190 0.00000 92 2S -0.01416 -0.00006 -0.00186 -0.00537 0.00004 93 8 H 1S 0.04396 0.00013 0.01313 0.02925 -0.00071 94 2S 0.03312 0.00012 0.00976 0.02794 -0.00075 95 9 H 1S -0.00327 0.00001 -0.00370 -0.00026 0.00000 96 2S -0.01078 0.00001 -0.01358 -0.00216 0.00011 97 10 H 1S 0.00016 0.00000 0.00036 0.00000 0.00000 98 2S 0.00175 0.00000 0.00338 -0.00001 0.00000 99 11 H 1S 0.00000 0.00002 0.00001 0.00000 0.00000 100 2S 0.00014 0.00052 0.00021 0.00003 0.00000 101 12 H 1S -0.00029 -0.00045 -0.00003 -0.00037 0.00000 102 2S -0.00196 0.00107 -0.00003 -0.00186 0.00002 103 13 H 1S 0.00006 0.00002 0.00003 0.00016 0.00000 104 2S 0.00106 0.00090 0.00031 0.00208 -0.00001 105 14 H 1S 0.00006 -0.00003 -0.00002 0.00008 0.00000 106 2S 0.00072 0.00104 -0.00027 0.00050 0.00000 107 15 C 1S 0.00001 0.00002 0.00000 0.00002 0.00000 108 2S -0.00034 -0.00059 -0.00024 -0.00050 0.00000 109 2PX -0.00026 -0.00003 -0.00025 -0.00038 0.00000 110 2PY -0.00036 0.00019 0.00007 -0.00056 0.00000 111 2PZ -0.00050 -0.00098 -0.00072 -0.00038 0.00000 112 3S -0.00327 -0.00256 -0.00119 -0.00320 0.00001 113 3PX -0.00104 0.00051 -0.00097 -0.00069 0.00000 114 3PY -0.00200 0.00116 -0.00002 -0.00156 0.00001 115 3PZ -0.00107 -0.00154 -0.00083 -0.00074 0.00001 116 4XX -0.00001 0.00000 -0.00004 0.00000 0.00000 117 4YY 0.00001 -0.00003 0.00003 -0.00003 0.00000 118 4ZZ 0.00003 0.00008 0.00000 0.00007 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ -0.00001 0.00000 -0.00001 -0.00001 0.00000 121 4YZ -0.00001 0.00002 0.00001 -0.00002 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00001 0.00000 0.00000 0.00002 0.00000 124 2PX 0.00000 -0.00001 -0.00002 0.00002 0.00000 125 2PY 0.00000 -0.00001 -0.00002 0.00000 0.00000 126 2PZ -0.00002 -0.00002 -0.00001 -0.00001 0.00000 127 3S 0.00005 -0.00014 -0.00006 0.00012 0.00000 128 3PX -0.00009 -0.00002 -0.00019 0.00008 0.00000 129 3PY 0.00008 -0.00032 -0.00012 0.00005 0.00000 130 3PZ -0.00017 0.00001 -0.00008 -0.00003 0.00000 131 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 138 2S 0.00004 -0.00026 0.00000 0.00003 0.00000 139 2PX 0.00008 -0.00019 -0.00002 0.00006 0.00000 140 2PY 0.00003 0.00002 -0.00001 0.00003 0.00000 141 2PZ -0.00004 -0.00018 0.00000 -0.00001 0.00000 142 3S 0.00023 -0.00196 -0.00001 0.00014 0.00000 143 3PX 0.00058 0.00315 0.00000 0.00037 0.00000 144 3PY 0.00019 0.00010 0.00003 0.00010 0.00000 145 3PZ 0.00005 -0.00161 0.00003 -0.00001 0.00001 146 4XX 0.00001 0.00005 0.00000 0.00001 0.00000 147 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 148 4ZZ -0.00001 -0.00002 0.00000 -0.00001 0.00000 149 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00002 0.00005 0.00000 0.00008 0.00000 153 2S -0.00011 -0.00104 -0.00006 -0.00114 0.00000 154 2PX -0.00037 -0.00003 -0.00004 -0.00118 0.00000 155 2PY -0.00004 0.00002 0.00017 -0.00008 0.00000 156 2PZ -0.00209 -0.00075 -0.00020 -0.00333 0.00000 157 3S 0.00273 -0.00459 -0.00021 -0.00167 0.00002 158 3PX 0.00087 0.00066 -0.00008 -0.00159 0.00001 159 3PY 0.00010 0.00012 0.00078 0.00010 0.00000 160 3PZ -0.00287 -0.00091 -0.00025 -0.00184 0.00002 161 4XX -0.00012 -0.00005 -0.00001 -0.00027 0.00000 162 4YY -0.00010 -0.00006 0.00000 -0.00017 0.00000 163 4ZZ 0.00040 0.00025 0.00002 0.00071 0.00000 164 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 165 4XZ -0.00006 0.00000 0.00000 -0.00004 0.00000 166 4YZ 0.00000 0.00000 -0.00004 0.00001 0.00000 167 19 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 168 2S 0.00015 0.00027 0.00018 0.00022 0.00000 169 20 H 1S -0.00010 -0.00034 0.00000 -0.00001 0.00000 170 2S -0.00158 0.00294 -0.00009 -0.00007 0.00002 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00003 0.00029 0.00001 0.00003 0.00000 173 22 H 1S 0.00008 0.00001 0.00003 0.00023 0.00000 174 2S 0.00138 0.00043 0.00029 0.00297 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00001 0.00000 176 2S -0.00008 -0.00004 0.00000 -0.00013 0.00000 177 2PX 0.00019 -0.00004 -0.00004 0.00022 0.00000 178 2PY 0.00002 -0.00003 0.00002 0.00003 0.00000 179 2PZ 0.00034 0.00017 -0.00003 0.00031 0.00000 180 3S -0.00080 -0.00072 0.00000 -0.00119 0.00000 181 3PX 0.00178 0.00000 -0.00020 0.00139 0.00001 182 3PY 0.00010 -0.00036 0.00015 0.00008 0.00000 183 3PZ 0.00261 0.00117 -0.00015 0.00138 0.00000 184 4XX 0.00001 0.00000 -0.00001 0.00001 0.00000 185 4YY 0.00001 -0.00003 0.00000 0.00001 0.00000 186 4ZZ 0.00002 0.00004 0.00001 0.00003 0.00000 187 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 188 4XZ 0.00001 0.00003 0.00000 0.00000 0.00000 189 4YZ 0.00001 0.00000 0.00000 0.00001 0.00000 26 27 28 29 30 26 4YY 0.00087 27 4ZZ -0.00017 0.00126 28 4XY 0.00000 0.00000 0.00068 29 4XZ 0.00000 0.00000 0.00000 0.00030 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00167 31 3 C 1S -0.00032 0.00000 0.00000 0.00000 0.00000 32 2S 0.00361 -0.00078 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00276 0.00000 0.00000 34 2PY 0.00208 -0.00178 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00271 36 3S 0.00356 -0.00208 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00166 0.00000 0.00000 38 3PY 0.00071 -0.00195 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00065 40 4XX -0.00007 0.00001 0.00000 0.00000 0.00000 41 4YY -0.00004 -0.00001 0.00000 0.00000 0.00000 42 4ZZ -0.00001 0.00004 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00018 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 -0.00041 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 0.00000 0.00000 0.00000 0.00003 48 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 49 2PY 0.00004 0.00000 0.00000 0.00000 0.00008 50 2PZ 0.00003 0.00000 0.00000 0.00000 0.00009 51 3S 0.00005 0.00004 0.00000 0.00000 0.00022 52 3PX 0.00000 0.00000 0.00003 -0.00002 0.00000 53 3PY 0.00010 0.00009 0.00000 0.00000 0.00020 54 3PZ 0.00010 0.00007 0.00000 0.00000 0.00016 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00003 -0.00003 -0.00002 0.00001 -0.00001 67 3PX 0.00000 0.00000 0.00000 0.00000 -0.00002 68 3PY 0.00003 -0.00005 0.00001 -0.00001 0.00000 69 3PZ -0.00001 0.00000 0.00001 0.00000 -0.00001 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00001 0.00000 78 2PX 0.00000 0.00003 0.00000 0.00003 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00002 0.00000 0.00004 0.00000 81 3S -0.00007 0.00004 0.00001 0.00010 0.00000 82 3PX -0.00005 0.00018 0.00000 0.00009 -0.00001 83 3PY 0.00000 0.00000 0.00003 0.00000 -0.00004 84 3PZ -0.00007 0.00002 0.00000 0.00014 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00006 -0.00002 0.00000 0.00000 0.00006 92 2S 0.00069 -0.00051 0.00000 0.00000 0.00017 93 8 H 1S -0.00051 0.00255 0.00002 0.00003 0.00388 94 2S -0.00071 0.00263 0.00000 0.00001 0.00086 95 9 H 1S 0.00002 0.00001 0.00000 0.00000 0.00009 96 2S -0.00019 0.00025 0.00000 0.00000 0.00039 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00001 -0.00001 0.00000 0.00000 -0.00001 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00000 -0.00001 -0.00003 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00001 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00003 -0.00003 -0.00001 0.00001 -0.00001 113 3PX -0.00001 0.00001 0.00000 0.00000 -0.00003 114 3PY 0.00003 -0.00006 0.00001 0.00000 0.00001 115 3PZ 0.00000 0.00001 0.00000 0.00001 0.00001 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00001 0.00000 0.00001 0.00000 154 2PX 0.00000 0.00003 0.00000 0.00001 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00005 0.00000 0.00005 0.00000 157 3S -0.00006 0.00012 0.00000 0.00006 0.00000 158 3PX -0.00004 0.00013 0.00000 0.00001 -0.00001 159 3PY 0.00000 0.00000 0.00002 0.00000 -0.00004 160 3PZ -0.00008 0.00017 0.00000 0.00013 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00001 0.00001 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 181 3PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05401 32 2S -0.01372 0.32541 33 2PX 0.00000 0.00000 0.33893 34 2PY 0.00000 0.00000 0.00000 0.42652 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.40321 36 3S -0.03117 0.21191 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.13288 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07769 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.07430 40 4XX -0.00086 -0.01125 0.00000 0.00000 0.00000 41 4YY -0.00138 -0.00113 0.00000 0.00000 0.00000 42 4ZZ -0.00149 0.00043 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00021 -0.00001 -0.00024 -0.00110 47 2S -0.00018 0.00513 0.00013 0.00492 0.02095 48 2PX -0.00001 0.00014 0.00348 0.00010 0.00043 49 2PY -0.00025 0.00464 0.00007 -0.00068 0.01443 50 2PZ -0.00122 0.02437 0.00044 0.01766 0.05342 51 3S -0.00042 0.00704 -0.00006 0.00405 0.02769 52 3PX -0.00001 0.00009 0.00436 0.00006 0.00015 53 3PY -0.00057 0.00562 -0.00007 -0.00178 0.00830 54 3PZ -0.00148 0.01735 0.00021 0.01128 0.01598 55 4XX 0.00000 -0.00032 0.00001 -0.00010 -0.00068 56 4YY 0.00001 -0.00022 0.00000 -0.00009 -0.00026 57 4ZZ -0.00010 0.00209 0.00005 0.00149 0.00077 58 4XY 0.00000 0.00001 0.00020 0.00000 0.00002 59 4XZ 0.00000 0.00003 0.00111 0.00002 0.00005 60 4YZ -0.00006 0.00101 0.00002 0.00001 0.00187 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00004 -0.00009 0.00000 -0.00013 63 2PX 0.00000 -0.00006 0.00001 0.00000 -0.00021 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.00016 -0.00006 -0.00001 -0.00029 66 3S 0.00006 -0.00085 -0.00206 -0.00001 -0.00163 67 3PX 0.00006 -0.00091 -0.00001 0.00003 -0.00248 68 3PY 0.00000 0.00005 0.00011 -0.00001 0.00008 69 3PZ 0.00014 -0.00171 0.00055 -0.00007 -0.00122 70 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00002 0.00003 0.00000 0.00006 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00001 0.00002 0.00000 0.00006 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 78 2PX 0.00000 0.00000 -0.00002 -0.00001 0.00000 79 2PY 0.00000 0.00000 0.00001 0.00000 -0.00002 80 2PZ 0.00000 0.00000 -0.00004 -0.00001 0.00000 81 3S 0.00001 -0.00030 -0.00103 -0.00010 -0.00041 82 3PX 0.00001 -0.00013 -0.00026 -0.00028 -0.00003 83 3PY 0.00001 -0.00024 0.00052 0.00005 -0.00059 84 3PZ 0.00000 -0.00008 -0.00044 -0.00002 -0.00017 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00013 0.00000 0.00045 0.00004 93 8 H 1S 0.00000 -0.00019 0.00000 -0.00062 -0.00014 94 2S 0.00021 -0.00271 -0.00001 -0.00808 -0.00250 95 9 H 1S -0.00206 0.03214 0.00036 0.03121 0.06616 96 2S -0.00147 0.01443 0.00023 0.01924 0.04287 97 10 H 1S 0.00000 -0.00012 0.00000 -0.00037 -0.00018 98 2S 0.00012 -0.00190 -0.00002 -0.00509 -0.00233 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00012 0.00011 0.00002 0.00035 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00001 0.00014 -0.00005 0.00003 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00004 0.00000 -0.00001 105 14 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 106 2S 0.00001 -0.00025 0.00005 0.00001 -0.00040 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00004 -0.00004 0.00000 -0.00017 109 2PX 0.00000 -0.00005 -0.00001 0.00000 -0.00020 110 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 111 2PZ 0.00000 -0.00017 0.00002 -0.00001 -0.00041 112 3S 0.00006 -0.00044 -0.00102 0.00000 -0.00141 113 3PX 0.00004 -0.00097 -0.00004 0.00002 -0.00280 114 3PY 0.00000 0.00005 0.00004 -0.00002 0.00013 115 3PZ 0.00016 -0.00128 0.00003 -0.00005 -0.00057 116 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00002 0.00002 0.00000 0.00010 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00001 0.00001 0.00000 0.00003 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 -0.00004 -0.00011 0.00000 -0.00011 128 3PX 0.00000 -0.00012 -0.00017 0.00000 -0.00017 129 3PY 0.00000 -0.00001 -0.00003 0.00000 -0.00002 130 3PZ 0.00000 -0.00006 -0.00009 0.00000 0.00002 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 -0.00001 -0.00024 0.00000 0.00002 143 3PX 0.00000 0.00000 0.00070 0.00001 0.00002 144 3PY 0.00000 0.00001 0.00001 0.00000 0.00001 145 3PZ 0.00000 -0.00003 -0.00038 0.00001 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 -0.00001 0.00000 -0.00001 154 2PX 0.00000 0.00000 -0.00001 -0.00001 -0.00001 155 2PY 0.00000 0.00000 0.00001 0.00001 -0.00002 156 2PZ 0.00000 -0.00001 -0.00004 -0.00001 -0.00001 157 3S 0.00001 -0.00036 -0.00050 -0.00005 -0.00081 158 3PX 0.00001 -0.00005 -0.00002 -0.00026 0.00002 159 3PY 0.00001 -0.00025 0.00030 0.00005 -0.00056 160 3PZ 0.00000 -0.00023 -0.00035 0.00000 -0.00054 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00011 0.00003 0.00002 0.00040 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 -0.00004 0.00071 -0.00003 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00001 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00002 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 -0.00001 -0.00001 0.00000 181 3PX 0.00000 0.00000 0.00000 -0.00001 0.00001 182 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.26067 37 3PX 0.00000 0.16356 38 3PY 0.00000 0.00000 0.05538 39 3PZ 0.00000 0.00000 0.00000 0.05078 40 4XX -0.00740 0.00000 0.00000 0.00000 0.00091 41 4YY -0.00149 0.00000 0.00000 0.00000 0.00004 42 4ZZ 0.00156 0.00000 0.00000 0.00000 0.00003 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00091 -0.00001 -0.00032 0.00013 0.00000 47 2S 0.00096 0.00014 0.00241 0.01071 -0.00015 48 2PX -0.00013 0.00201 0.00012 -0.00006 0.00000 49 2PY 0.00839 0.00005 0.00031 0.00629 -0.00008 50 2PZ 0.02064 0.00011 0.01294 0.01255 -0.00042 51 3S -0.02336 0.00006 0.00242 0.00602 -0.00041 52 3PX -0.00021 0.00314 0.00009 -0.00010 -0.00001 53 3PY 0.00374 -0.00004 -0.00099 0.00218 -0.00017 54 3PZ 0.01533 -0.00005 0.00955 0.00242 -0.00037 55 4XX -0.00044 -0.00002 -0.00046 -0.00073 0.00001 56 4YY -0.00143 0.00000 -0.00020 -0.00065 0.00000 57 4ZZ 0.00323 0.00005 0.00096 0.00070 -0.00004 58 4XY 0.00000 0.00013 0.00000 0.00000 0.00000 59 4XZ 0.00001 0.00110 0.00000 0.00001 0.00000 60 4YZ 0.00043 0.00000 -0.00004 0.00019 -0.00002 61 5 C 1S 0.00005 0.00010 0.00000 0.00011 0.00000 62 2S -0.00043 -0.00166 -0.00006 -0.00114 0.00000 63 2PX 0.00016 -0.00029 -0.00009 -0.00013 0.00000 64 2PY -0.00002 0.00003 0.00006 -0.00005 0.00000 65 2PZ -0.00170 -0.00116 -0.00018 -0.00212 0.00001 66 3S 0.00186 -0.00883 -0.00024 -0.00139 0.00007 67 3PX 0.00145 -0.00023 -0.00013 -0.00043 0.00002 68 3PY 0.00009 0.00028 0.00044 0.00001 0.00000 69 3PZ -0.00248 -0.00032 -0.00030 -0.00166 0.00013 70 4XX -0.00007 -0.00006 -0.00001 -0.00015 0.00000 71 4YY -0.00007 -0.00010 0.00000 -0.00009 0.00000 72 4ZZ 0.00024 0.00029 0.00002 0.00036 0.00000 73 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 74 4XZ 0.00007 0.00004 0.00000 0.00014 0.00000 75 4YZ 0.00000 0.00000 -0.00003 0.00000 0.00000 76 6 C 1S 0.00001 0.00004 0.00000 0.00001 0.00000 77 2S -0.00032 -0.00082 -0.00019 -0.00024 0.00000 78 2PX -0.00065 -0.00038 -0.00037 -0.00063 0.00000 79 2PY -0.00025 0.00021 0.00006 -0.00045 0.00000 80 2PZ -0.00035 -0.00116 -0.00058 -0.00002 0.00000 81 3S -0.00325 -0.00537 -0.00120 -0.00133 0.00002 82 3PX -0.00239 -0.00034 -0.00113 -0.00124 0.00001 83 3PY -0.00143 0.00191 -0.00001 -0.00146 0.00001 84 3PZ -0.00097 -0.00176 -0.00099 -0.00015 0.00001 85 4XX -0.00002 -0.00002 -0.00005 0.00000 0.00000 86 4YY 0.00002 -0.00004 0.00003 -0.00002 0.00000 87 4ZZ 0.00003 0.00012 0.00002 0.00004 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 89 4XZ -0.00002 0.00000 -0.00001 -0.00001 0.00000 90 4YZ -0.00001 0.00002 0.00001 -0.00002 0.00000 91 7 H 1S 0.00016 0.00000 0.00036 0.00000 0.00000 92 2S 0.00175 0.00000 0.00338 -0.00001 0.00000 93 8 H 1S -0.00327 0.00001 -0.00370 -0.00026 0.00000 94 2S -0.01078 0.00001 -0.01358 -0.00215 0.00011 95 9 H 1S 0.04396 0.00013 0.01312 0.02926 -0.00071 96 2S 0.03312 0.00012 0.00975 0.02795 -0.00075 97 10 H 1S -0.00403 -0.00001 0.00011 -0.00190 0.00000 98 2S -0.01416 -0.00006 -0.00186 -0.00537 0.00004 99 11 H 1S 0.00006 0.00002 0.00003 0.00016 0.00000 100 2S 0.00106 0.00090 0.00031 0.00208 -0.00001 101 12 H 1S 0.00006 -0.00003 -0.00002 0.00008 0.00000 102 2S 0.00072 0.00104 -0.00027 0.00050 0.00000 103 13 H 1S 0.00000 0.00002 0.00001 0.00000 0.00000 104 2S 0.00014 0.00052 0.00021 0.00003 0.00000 105 14 H 1S -0.00029 -0.00045 -0.00003 -0.00037 0.00000 106 2S -0.00196 0.00107 -0.00003 -0.00186 0.00002 107 15 C 1S 0.00002 0.00005 0.00000 0.00008 0.00000 108 2S -0.00011 -0.00104 -0.00006 -0.00114 0.00000 109 2PX -0.00037 -0.00003 -0.00005 -0.00118 0.00000 110 2PY -0.00005 0.00002 0.00017 -0.00008 0.00000 111 2PZ -0.00209 -0.00075 -0.00021 -0.00332 0.00000 112 3S 0.00273 -0.00459 -0.00021 -0.00167 0.00002 113 3PX 0.00087 0.00066 -0.00008 -0.00159 0.00001 114 3PY 0.00010 0.00012 0.00078 0.00010 0.00000 115 3PZ -0.00287 -0.00091 -0.00025 -0.00184 0.00002 116 4XX -0.00012 -0.00005 -0.00001 -0.00027 0.00000 117 4YY -0.00010 -0.00006 0.00000 -0.00017 0.00000 118 4ZZ 0.00040 0.00025 0.00002 0.00071 0.00000 119 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 120 4XZ -0.00006 0.00000 0.00000 -0.00004 0.00000 121 4YZ 0.00000 0.00000 -0.00004 0.00001 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00001 0.00000 123 2S -0.00008 -0.00004 0.00000 -0.00013 0.00000 124 2PX 0.00019 -0.00004 -0.00004 0.00022 0.00000 125 2PY 0.00002 -0.00003 0.00002 0.00003 0.00000 126 2PZ 0.00034 0.00017 -0.00003 0.00031 0.00000 127 3S -0.00080 -0.00072 0.00000 -0.00119 0.00000 128 3PX 0.00178 0.00000 -0.00020 0.00139 0.00001 129 3PY 0.00010 -0.00036 0.00015 0.00008 0.00000 130 3PZ 0.00261 0.00117 -0.00015 0.00138 0.00000 131 4XX 0.00001 0.00000 -0.00001 0.00001 0.00000 132 4YY 0.00001 -0.00003 0.00000 0.00001 0.00000 133 4ZZ 0.00002 0.00004 0.00001 0.00003 0.00000 134 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 135 4XZ 0.00001 0.00003 0.00000 0.00000 0.00000 136 4YZ 0.00001 0.00000 0.00000 0.00001 0.00000 137 17 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 138 2S 0.00004 -0.00026 0.00000 0.00003 0.00000 139 2PX 0.00008 -0.00019 -0.00002 0.00006 0.00000 140 2PY 0.00003 0.00002 -0.00001 0.00003 0.00000 141 2PZ -0.00004 -0.00018 0.00000 -0.00001 0.00000 142 3S 0.00023 -0.00196 -0.00001 0.00014 0.00000 143 3PX 0.00058 0.00315 0.00000 0.00037 0.00000 144 3PY 0.00019 0.00010 0.00003 0.00010 0.00000 145 3PZ 0.00005 -0.00161 0.00003 -0.00001 0.00001 146 4XX 0.00001 0.00005 0.00000 0.00001 0.00000 147 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 148 4ZZ -0.00001 -0.00002 0.00000 -0.00001 0.00000 149 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00001 0.00002 0.00000 0.00002 0.00000 153 2S -0.00034 -0.00059 -0.00024 -0.00050 0.00000 154 2PX -0.00026 -0.00003 -0.00025 -0.00038 0.00000 155 2PY -0.00036 0.00019 0.00007 -0.00056 0.00000 156 2PZ -0.00050 -0.00098 -0.00072 -0.00039 0.00000 157 3S -0.00327 -0.00256 -0.00119 -0.00320 0.00001 158 3PX -0.00104 0.00051 -0.00097 -0.00069 0.00000 159 3PY -0.00200 0.00116 -0.00002 -0.00156 0.00001 160 3PZ -0.00107 -0.00154 -0.00083 -0.00074 0.00001 161 4XX -0.00001 0.00000 -0.00004 0.00000 0.00000 162 4YY 0.00001 -0.00003 0.00003 -0.00003 0.00000 163 4ZZ 0.00003 0.00008 0.00000 0.00007 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ -0.00001 0.00000 -0.00001 -0.00001 0.00000 166 4YZ -0.00001 0.00002 0.00001 -0.00002 0.00000 167 19 H 1S 0.00008 0.00001 0.00003 0.00023 0.00000 168 2S 0.00138 0.00043 0.00029 0.00297 0.00000 169 20 H 1S -0.00010 -0.00034 0.00000 -0.00001 0.00000 170 2S -0.00158 0.00294 -0.00009 -0.00007 0.00002 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00003 0.00029 0.00001 0.00003 0.00000 173 22 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 174 2S 0.00015 0.00027 0.00018 0.00022 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00001 0.00000 0.00000 0.00002 0.00000 177 2PX 0.00000 -0.00001 -0.00002 0.00002 0.00000 178 2PY 0.00000 -0.00001 -0.00002 0.00000 0.00000 179 2PZ -0.00002 -0.00002 -0.00001 -0.00001 0.00000 180 3S 0.00005 -0.00014 -0.00006 0.00012 0.00000 181 3PX -0.00009 -0.00002 -0.00019 0.00008 0.00000 182 3PY 0.00008 -0.00032 -0.00012 0.00005 0.00000 183 3PZ -0.00017 0.00001 -0.00008 -0.00003 0.00000 184 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 185 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00087 42 4ZZ -0.00017 0.00126 43 4XY 0.00000 0.00000 0.00068 44 4XZ 0.00000 0.00000 0.00000 0.00030 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00167 46 4 C 1S 0.00000 -0.00008 0.00000 0.00000 -0.00006 47 2S -0.00024 0.00180 0.00001 0.00002 0.00096 48 2PX 0.00000 0.00004 0.00022 0.00100 0.00002 49 2PY -0.00010 0.00148 0.00000 0.00002 0.00001 50 2PZ -0.00058 0.00034 0.00002 0.00003 0.00180 51 3S -0.00047 0.00247 0.00000 0.00000 0.00062 52 3PX 0.00000 0.00002 0.00013 0.00052 0.00000 53 3PY -0.00043 0.00082 0.00000 0.00000 0.00009 54 3PZ -0.00084 0.00023 0.00001 0.00001 0.00027 55 4XX 0.00000 0.00000 0.00000 0.00000 -0.00003 56 4YY 0.00002 -0.00013 0.00000 0.00000 0.00000 57 4ZZ -0.00007 0.00009 0.00000 0.00000 -0.00006 58 4XY 0.00000 0.00000 0.00000 0.00003 0.00000 59 4XZ 0.00000 0.00000 -0.00006 -0.00005 0.00000 60 4YZ 0.00000 -0.00006 0.00000 0.00000 0.00001 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00001 0.00000 63 2PX 0.00000 0.00003 0.00000 0.00003 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00002 0.00000 0.00004 0.00000 66 3S -0.00007 0.00004 0.00001 0.00010 0.00000 67 3PX -0.00005 0.00018 0.00000 0.00009 -0.00001 68 3PY 0.00000 0.00000 0.00003 0.00000 -0.00004 69 3PZ -0.00007 0.00002 0.00000 0.00014 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00003 -0.00003 -0.00002 0.00001 -0.00001 82 3PX 0.00000 0.00000 0.00000 0.00000 -0.00002 83 3PY 0.00003 -0.00005 0.00001 -0.00001 0.00000 84 3PZ -0.00001 0.00000 0.00001 0.00000 -0.00001 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00001 -0.00001 0.00000 0.00000 -0.00001 93 8 H 1S 0.00002 0.00001 0.00000 0.00000 0.00009 94 2S -0.00019 0.00025 0.00000 0.00000 0.00039 95 9 H 1S -0.00051 0.00256 0.00002 0.00003 0.00388 96 2S -0.00071 0.00263 0.00000 0.00001 0.00086 97 10 H 1S 0.00006 -0.00002 0.00000 0.00000 0.00006 98 2S 0.00069 -0.00051 0.00000 0.00000 0.00017 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00001 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 0.00000 -0.00001 -0.00003 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00001 0.00000 0.00001 0.00000 109 2PX 0.00000 0.00003 0.00000 0.00001 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00005 0.00000 0.00005 0.00000 112 3S -0.00006 0.00012 0.00000 0.00006 0.00000 113 3PX -0.00004 0.00013 0.00000 0.00001 -0.00001 114 3PY 0.00000 0.00000 0.00002 0.00000 -0.00004 115 3PZ -0.00008 0.00017 0.00000 0.00013 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 128 3PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00003 -0.00003 -0.00001 0.00001 -0.00001 158 3PX -0.00001 0.00001 0.00000 0.00000 -0.00003 159 3PY 0.00003 -0.00006 0.00001 0.00000 0.00001 160 3PZ 0.00000 0.00001 0.00000 0.00001 0.00001 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00001 0.00001 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05297 47 2S -0.01121 0.30955 48 2PX 0.00000 0.00000 0.38625 49 2PY 0.00000 0.00000 0.00000 0.41093 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.38916 51 3S -0.04033 0.24198 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.09288 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.09169 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.09591 55 4XX -0.00108 -0.00526 0.00000 0.00000 0.00000 56 4YY -0.00138 0.00068 0.00000 0.00000 0.00000 57 4ZZ -0.00110 -0.00461 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00011 -0.00073 -0.00012 -0.00019 62 2S -0.00013 0.00313 0.01492 0.00237 0.00424 63 2PX -0.00072 0.01612 0.03451 0.00738 0.01316 64 2PY -0.00010 0.00226 0.00790 -0.00065 0.00211 65 2PZ -0.00019 0.00421 0.01343 0.00200 -0.00012 66 3S 0.00085 -0.00009 0.02605 0.00557 0.00574 67 3PX -0.00051 0.01228 0.01374 0.00465 0.00862 68 3PY -0.00014 0.00104 0.00563 0.00063 0.00152 69 3PZ -0.00010 0.00265 0.01015 0.00112 -0.00208 70 4XX -0.00004 0.00109 -0.00020 0.00059 0.00118 71 4YY 0.00000 -0.00016 -0.00034 -0.00001 -0.00009 72 4ZZ 0.00000 -0.00012 -0.00013 0.00002 -0.00012 73 4XY -0.00002 0.00046 0.00067 0.00013 0.00030 74 4XZ -0.00003 0.00072 0.00111 0.00027 -0.00003 75 4YZ -0.00001 0.00012 0.00030 0.00004 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00002 -0.00004 -0.00009 -0.00002 78 2PX 0.00000 -0.00005 -0.00003 -0.00006 -0.00002 79 2PY 0.00000 -0.00011 -0.00018 -0.00028 -0.00004 80 2PZ 0.00000 -0.00001 -0.00001 -0.00001 0.00000 81 3S -0.00001 -0.00088 -0.00011 -0.00362 -0.00032 82 3PX 0.00000 -0.00076 -0.00016 -0.00068 -0.00035 83 3PY 0.00006 -0.00184 -0.00213 -0.00406 -0.00036 84 3PZ 0.00000 -0.00017 -0.00016 -0.00012 -0.00004 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00001 0.00001 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00001 0.00002 0.00002 0.00001 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00003 0.00000 0.00008 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00010 0.00000 0.00017 0.00034 95 9 H 1S 0.00000 -0.00010 0.00000 0.00000 -0.00048 96 2S 0.00015 -0.00208 -0.00005 0.00000 -0.00879 97 10 H 1S -0.00181 0.02868 0.00002 0.09905 0.00009 98 2S -0.00123 0.01170 0.00001 0.06337 0.00010 99 11 H 1S 0.00000 -0.00012 -0.00017 0.00000 -0.00031 100 2S 0.00013 -0.00230 -0.00219 -0.00002 -0.00563 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00009 0.00015 0.00014 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00008 0.00006 0.00014 0.00013 105 14 H 1S 0.00000 -0.00013 -0.00047 0.00000 0.00000 106 2S 0.00012 -0.00220 -0.00737 0.00000 0.00006 107 15 C 1S 0.00000 -0.00014 -0.00068 -0.00013 -0.00033 108 2S -0.00015 0.00373 0.01500 0.00263 0.00774 109 2PX -0.00057 0.01179 0.01889 0.00670 0.01836 110 2PY -0.00012 0.00262 0.00775 -0.00075 0.00384 111 2PZ -0.00039 0.00799 0.02103 0.00368 0.00376 112 3S 0.00079 0.00407 0.01666 0.00504 0.00745 113 3PX 0.00008 0.00357 0.00220 0.00367 0.01181 114 3PY -0.00019 0.00122 0.00478 0.00092 0.00280 115 3PZ -0.00018 0.00645 0.01032 0.00190 -0.00149 116 4XX -0.00003 0.00083 -0.00066 0.00042 0.00134 117 4YY 0.00000 -0.00021 -0.00033 -0.00001 -0.00018 118 4ZZ 0.00000 -0.00007 0.00013 0.00008 -0.00043 119 4XY -0.00002 0.00039 0.00044 0.00012 0.00044 120 4XZ -0.00006 0.00115 0.00148 0.00048 0.00020 121 4YZ -0.00001 0.00019 0.00031 0.00008 0.00004 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 124 2PX 0.00000 -0.00003 -0.00020 0.00000 -0.00001 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 127 3S 0.00001 -0.00043 -0.00200 0.00001 0.00007 128 3PX 0.00005 -0.00152 -0.00522 -0.00004 -0.00015 129 3PY 0.00000 -0.00004 -0.00006 -0.00004 -0.00001 130 3PZ 0.00001 -0.00023 -0.00077 -0.00002 0.00031 131 4XX 0.00000 0.00001 0.00008 0.00000 0.00001 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00004 0.00017 0.00002 0.00000 143 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 144 3PY 0.00000 -0.00001 0.00009 0.00000 0.00000 145 3PZ 0.00000 0.00001 0.00003 0.00000 0.00003 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00003 -0.00005 -0.00010 -0.00003 154 2PX 0.00000 -0.00003 0.00000 -0.00004 -0.00002 155 2PY 0.00000 -0.00013 -0.00017 -0.00031 -0.00008 156 2PZ 0.00000 -0.00002 -0.00003 -0.00003 -0.00001 157 3S -0.00001 -0.00119 -0.00018 -0.00351 -0.00020 158 3PX 0.00000 -0.00025 0.00005 -0.00028 -0.00044 159 3PY 0.00007 -0.00204 -0.00119 -0.00385 -0.00054 160 3PZ -0.00001 -0.00033 0.00012 -0.00007 -0.00007 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00001 0.00001 0.00002 0.00001 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 167 19 H 1S 0.00000 -0.00015 -0.00017 0.00000 -0.00046 168 2S 0.00021 -0.00293 -0.00266 -0.00002 -0.00757 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00003 0.00007 0.00001 -0.00003 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00009 0.00009 0.00016 0.00018 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00001 0.00002 0.00002 0.00000 182 3PY 0.00000 0.00001 0.00000 0.00002 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.38163 52 3PX 0.00000 0.07566 53 3PY 0.00000 0.00000 0.08385 54 3PZ 0.00000 0.00000 0.00000 0.08323 55 4XX -0.00487 0.00000 0.00000 0.00000 0.00139 56 4YY 0.00229 0.00000 0.00000 0.00000 -0.00021 57 4ZZ -0.00415 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00011 -0.00085 -0.00028 -0.00016 -0.00005 62 2S 0.00171 0.01067 0.00247 0.00252 0.00116 63 2PX 0.01476 0.01003 0.00194 0.00712 -0.00043 64 2PY 0.00097 0.00580 -0.00111 0.00147 0.00061 65 2PZ 0.00464 0.00900 0.00093 -0.00133 0.00105 66 3S -0.02238 0.01887 0.00289 0.00113 0.00231 67 3PX 0.00107 0.00056 0.00016 0.00486 -0.00013 68 3PY -0.00094 0.00490 0.00000 0.00117 0.00051 69 3PZ -0.00084 0.00827 -0.00001 -0.00056 0.00086 70 4XX 0.00178 0.00007 0.00042 0.00084 0.00009 71 4YY -0.00030 -0.00051 -0.00029 -0.00014 -0.00004 72 4ZZ -0.00059 -0.00017 -0.00002 -0.00039 -0.00004 73 4XY 0.00019 0.00010 0.00026 0.00009 -0.00004 74 4XZ 0.00035 0.00014 0.00003 0.00007 -0.00008 75 4YZ 0.00005 0.00011 0.00007 0.00001 0.00002 76 6 C 1S 0.00001 0.00003 0.00006 0.00001 0.00000 77 2S -0.00020 -0.00060 -0.00092 -0.00019 0.00000 78 2PX 0.00019 -0.00026 0.00163 -0.00046 0.00000 79 2PY -0.00063 -0.00214 -0.00083 -0.00054 -0.00001 80 2PZ 0.00004 -0.00042 0.00047 -0.00010 0.00000 81 3S -0.00237 -0.00061 -0.00770 -0.00116 -0.00007 82 3PX -0.00003 -0.00003 0.00167 -0.00120 0.00000 83 3PY -0.00207 -0.00462 -0.00357 -0.00075 -0.00020 84 3PZ -0.00003 -0.00083 0.00040 -0.00056 0.00000 85 4XX 0.00000 0.00001 0.00008 0.00001 0.00000 86 4YY 0.00002 -0.00003 0.00003 -0.00002 0.00000 87 4ZZ -0.00002 0.00004 -0.00008 0.00001 0.00000 88 4XY 0.00003 0.00005 0.00003 0.00004 0.00000 89 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 90 4YZ 0.00002 0.00005 0.00001 -0.00001 0.00000 91 7 H 1S 0.00000 0.00000 -0.00005 0.00000 0.00000 92 2S 0.00025 0.00000 -0.00016 0.00000 0.00000 93 8 H 1S 0.00007 0.00000 0.00004 0.00020 0.00000 94 2S 0.00116 0.00001 0.00094 0.00243 0.00000 95 9 H 1S -0.00250 0.00000 -0.00001 -0.00399 0.00000 96 2S -0.00934 -0.00004 -0.00001 -0.01569 0.00020 97 10 H 1S 0.04008 -0.00002 0.05161 0.00000 -0.00102 98 2S 0.02191 0.00000 0.04830 0.00011 -0.00251 99 11 H 1S -0.00198 -0.00198 0.00001 -0.00129 -0.00001 100 2S -0.00854 -0.00474 -0.00007 -0.00758 -0.00031 101 12 H 1S 0.00000 0.00010 -0.00008 0.00001 0.00000 102 2S 0.00020 0.00088 -0.00001 0.00006 0.00000 103 13 H 1S 0.00000 0.00011 -0.00010 0.00001 0.00000 104 2S -0.00001 0.00071 -0.00042 0.00046 0.00001 105 14 H 1S -0.00121 -0.00252 0.00010 -0.00005 0.00011 106 2S -0.00228 -0.01042 0.00026 0.00007 0.00071 107 15 C 1S 0.00033 -0.00041 -0.00008 -0.00057 -0.00003 108 2S 0.00179 0.00996 0.00170 0.00677 0.00073 109 2PX 0.01511 0.00396 0.00429 0.01059 -0.00018 110 2PY 0.00292 0.00511 -0.00082 0.00399 0.00038 111 2PZ 0.01534 0.01220 0.00336 -0.00269 0.00093 112 3S -0.01269 0.00673 0.00127 0.00431 0.00128 113 3PX -0.00874 -0.00148 0.00027 0.00650 0.00046 114 3PY 0.00207 0.00447 -0.00078 0.00323 0.00025 115 3PZ 0.00909 0.00686 0.00139 -0.00342 0.00069 116 4XX 0.00339 -0.00050 0.00071 0.00168 0.00005 117 4YY -0.00069 -0.00035 -0.00027 -0.00055 -0.00004 118 4ZZ -0.00171 0.00013 -0.00038 -0.00081 -0.00004 119 4XY 0.00019 0.00003 0.00024 0.00015 -0.00002 120 4XZ 0.00115 0.00014 0.00027 -0.00007 -0.00007 121 4YZ 0.00014 0.00013 0.00007 0.00000 0.00001 122 16 O 1S -0.00001 -0.00003 -0.00001 0.00001 0.00000 123 2S 0.00031 0.00031 0.00010 -0.00007 0.00000 124 2PX -0.00308 -0.00291 -0.00023 -0.00031 0.00002 125 2PY -0.00006 0.00012 -0.00030 -0.00003 0.00000 126 2PZ -0.00088 -0.00023 -0.00007 0.00065 0.00000 127 3S -0.00017 -0.00030 0.00038 -0.00035 0.00006 128 3PX -0.01746 -0.01020 -0.00093 -0.00109 0.00062 129 3PY -0.00031 0.00039 -0.00137 -0.00010 -0.00001 130 3PZ -0.00467 -0.00120 -0.00027 0.00401 0.00004 131 4XX -0.00009 0.00036 0.00000 0.00001 0.00001 132 4YY 0.00012 -0.00014 0.00000 0.00003 0.00000 133 4ZZ -0.00002 -0.00006 0.00000 -0.00001 0.00000 134 4XY 0.00002 0.00003 -0.00007 0.00000 0.00000 135 4XZ -0.00001 0.00002 0.00000 0.00001 0.00000 136 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00002 0.00002 -0.00004 -0.00001 0.00000 139 2PX 0.00013 0.00000 -0.00002 -0.00003 0.00000 140 2PY -0.00002 -0.00002 -0.00003 0.00000 0.00000 141 2PZ 0.00000 0.00001 -0.00001 0.00001 0.00000 142 3S 0.00029 0.00056 -0.00008 -0.00005 0.00000 143 3PX -0.00023 -0.00015 -0.00041 -0.00006 0.00000 144 3PY -0.00052 0.00027 0.00000 0.00001 -0.00001 145 3PZ 0.00010 0.00009 0.00003 0.00031 0.00000 146 4XX -0.00005 -0.00004 -0.00004 0.00000 0.00000 147 4YY -0.00001 0.00001 0.00000 0.00000 0.00000 148 4ZZ 0.00002 0.00001 0.00002 0.00000 0.00000 149 4XY -0.00001 -0.00002 -0.00001 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00002 0.00003 0.00004 0.00003 0.00000 153 2S -0.00064 -0.00077 -0.00096 -0.00049 0.00000 154 2PX 0.00017 -0.00007 0.00082 -0.00022 0.00000 155 2PY -0.00188 -0.00152 -0.00062 -0.00172 -0.00001 156 2PZ -0.00046 -0.00079 0.00046 0.00003 0.00000 157 3S -0.00333 0.00012 -0.00546 -0.00107 -0.00006 158 3PX -0.00019 -0.00005 0.00022 -0.00106 -0.00004 159 3PY -0.00566 -0.00161 -0.00259 -0.00266 -0.00013 160 3PZ -0.00162 -0.00067 0.00016 -0.00035 0.00002 161 4XX 0.00003 0.00003 0.00015 0.00004 0.00000 162 4YY -0.00002 -0.00004 -0.00001 -0.00006 0.00000 163 4ZZ -0.00001 0.00004 -0.00012 0.00001 0.00000 164 4XY 0.00004 0.00002 0.00008 0.00004 0.00000 165 4XZ 0.00001 0.00000 0.00004 0.00000 0.00000 166 4YZ 0.00007 0.00008 0.00006 -0.00001 0.00000 167 19 H 1S -0.00516 -0.00169 -0.00020 -0.00321 0.00000 168 2S -0.02131 -0.00521 -0.00049 -0.01411 -0.00016 169 20 H 1S 0.00007 -0.00001 0.00006 -0.00003 0.00000 170 2S 0.00185 0.00020 0.00093 -0.00050 -0.00001 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S -0.00021 -0.00012 -0.00008 -0.00001 0.00000 173 22 H 1S 0.00007 0.00010 -0.00007 0.00009 0.00000 174 2S 0.00067 0.00078 -0.00036 0.00106 0.00001 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S -0.00002 0.00000 -0.00001 0.00000 0.00000 177 2PX -0.00001 0.00002 -0.00005 0.00001 0.00000 178 2PY 0.00000 0.00005 0.00002 0.00001 0.00000 179 2PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 180 3S -0.00035 -0.00011 -0.00010 -0.00009 0.00000 181 3PX 0.00006 0.00019 -0.00026 0.00003 0.00000 182 3PY -0.00002 0.00042 0.00018 0.00006 0.00000 183 3PZ -0.00005 0.00000 -0.00012 0.00012 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 187 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00185 57 4ZZ -0.00024 0.00140 58 4XY 0.00000 0.00000 0.00063 59 4XZ 0.00000 0.00000 0.00000 0.00119 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00074 61 5 C 1S 0.00000 0.00000 -0.00002 -0.00004 -0.00001 62 2S -0.00021 -0.00015 0.00043 0.00080 0.00013 63 2PX -0.00022 -0.00017 0.00070 0.00116 0.00035 64 2PY -0.00001 0.00005 0.00014 0.00031 0.00003 65 2PZ -0.00008 -0.00012 0.00030 -0.00003 0.00001 66 3S -0.00118 -0.00021 0.00028 0.00063 0.00008 67 3PX -0.00056 -0.00002 0.00012 0.00020 0.00010 68 3PY -0.00020 -0.00005 0.00019 0.00013 0.00003 69 3PZ -0.00017 -0.00040 0.00010 0.00009 -0.00001 70 4XX -0.00005 -0.00005 -0.00003 -0.00006 0.00002 71 4YY 0.00002 -0.00001 0.00000 -0.00001 0.00000 72 4ZZ -0.00001 0.00002 -0.00002 0.00000 0.00000 73 4XY 0.00000 -0.00002 -0.00001 0.00002 0.00000 74 4XZ 0.00000 0.00000 0.00003 0.00001 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00001 0.00000 0.00001 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00004 0.00000 0.00004 0.00000 0.00001 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00030 -0.00007 0.00005 0.00002 0.00001 82 3PX 0.00003 -0.00002 0.00001 0.00001 0.00000 83 3PY 0.00049 -0.00012 0.00014 -0.00004 0.00004 84 3PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00002 0.00001 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00004 0.00000 0.00000 0.00000 96 2S -0.00021 0.00020 0.00000 0.00000 0.00000 97 10 H 1S 0.00771 -0.00110 0.00001 0.00000 0.00002 98 2S 0.00690 -0.00276 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00005 0.00000 0.00005 0.00000 100 2S -0.00011 0.00070 -0.00001 0.00011 -0.00001 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00001 -0.00001 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00001 0.00000 0.00000 -0.00001 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00015 -0.00013 -0.00002 -0.00003 0.00000 107 15 C 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00001 108 2S -0.00020 0.00006 0.00040 0.00121 0.00023 109 2PX -0.00038 -0.00006 0.00038 0.00107 0.00042 110 2PY -0.00001 0.00017 0.00010 0.00052 0.00006 111 2PZ -0.00009 -0.00036 0.00052 0.00015 0.00010 112 3S -0.00096 0.00030 0.00023 0.00074 0.00011 113 3PX -0.00087 0.00017 0.00002 0.00010 0.00013 114 3PY -0.00018 0.00005 0.00012 0.00016 0.00004 115 3PZ -0.00022 -0.00048 0.00012 -0.00002 -0.00001 116 4XX -0.00002 -0.00007 -0.00003 -0.00005 0.00002 117 4YY 0.00002 -0.00002 0.00000 -0.00001 0.00000 118 4ZZ -0.00002 0.00003 -0.00002 0.00000 -0.00001 119 4XY 0.00000 -0.00002 0.00000 0.00002 0.00000 120 4XZ -0.00001 0.00000 0.00005 0.00004 0.00001 121 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 -0.00001 0.00000 -0.00001 0.00000 128 3PX -0.00005 -0.00003 -0.00002 -0.00003 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00001 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00005 -0.00001 0.00003 0.00000 0.00002 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00029 -0.00006 0.00004 0.00001 0.00003 158 3PX 0.00002 0.00003 0.00000 0.00000 0.00000 159 3PY 0.00046 -0.00015 0.00009 -0.00003 0.00006 160 3PZ -0.00001 0.00000 0.00002 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00007 0.00000 0.00003 0.00000 168 2S -0.00017 0.00076 -0.00001 -0.00002 -0.00002 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S -0.00002 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05162 62 2S -0.01180 0.30577 63 2PX 0.00000 0.00000 0.39274 64 2PY 0.00000 0.00000 0.00000 0.38064 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.40358 66 3S -0.03506 0.23531 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.10895 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.10050 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.10240 70 4XX -0.00132 -0.00186 0.00000 0.00000 0.00000 71 4YY -0.00122 -0.00374 0.00000 0.00000 0.00000 72 4ZZ -0.00139 -0.00045 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00014 0.00000 -0.00106 0.00000 77 2S -0.00014 0.00373 0.00000 0.02281 0.00000 78 2PX 0.00000 0.00000 0.00064 0.00000 0.00000 79 2PY -0.00106 0.02281 0.00000 0.07778 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00034 81 3S 0.00021 0.00370 0.00000 0.02794 0.00000 82 3PX 0.00000 0.00000 -0.00100 0.00000 0.00000 83 3PY -0.00137 0.01944 0.00000 0.03485 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00022 85 4XX 0.00000 -0.00021 0.00000 -0.00064 0.00000 86 4YY -0.00011 0.00256 0.00000 0.00260 0.00000 87 4ZZ 0.00000 -0.00025 0.00000 -0.00060 0.00000 88 4XY 0.00000 0.00000 0.00107 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00111 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00006 0.00004 0.00029 0.00001 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00007 0.00012 0.00002 0.00020 97 10 H 1S 0.00000 -0.00010 -0.00015 -0.00024 -0.00005 98 2S 0.00011 -0.00167 -0.00241 -0.00375 -0.00072 99 11 H 1S -0.00167 0.02732 0.00017 0.01172 0.08557 100 2S -0.00050 0.00892 0.00015 0.00713 0.05674 101 12 H 1S 0.00000 -0.00011 -0.00010 -0.00032 -0.00004 102 2S 0.00012 -0.00201 -0.00104 -0.00456 -0.00076 103 13 H 1S 0.00000 -0.00013 0.00000 -0.00033 -0.00012 104 2S 0.00013 -0.00226 0.00003 -0.00485 -0.00159 105 14 H 1S -0.00174 0.02877 0.06123 0.01187 0.02510 106 2S -0.00075 0.01243 0.03924 0.00702 0.01575 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00005 -0.00026 0.00000 0.00000 109 2PX 0.00000 -0.00016 -0.00043 0.00000 -0.00001 110 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 111 2PZ 0.00000 0.00000 -0.00003 0.00000 -0.00002 112 3S 0.00007 -0.00124 -0.00380 0.00000 -0.00020 113 3PX 0.00009 -0.00044 0.00007 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 115 3PZ 0.00000 -0.00004 -0.00029 0.00000 -0.00006 116 4XX 0.00000 0.00003 0.00018 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00001 0.00000 0.00000 128 3PX 0.00000 0.00001 0.00005 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 154 2PX 0.00000 -0.00001 -0.00003 -0.00001 0.00000 155 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00001 -0.00025 -0.00061 -0.00021 0.00006 158 3PX 0.00002 -0.00059 -0.00073 -0.00020 0.00004 159 3PY 0.00000 -0.00007 -0.00048 -0.00001 0.00000 160 3PZ 0.00000 -0.00001 -0.00003 -0.00005 -0.00012 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 168 2S 0.00000 -0.00015 -0.00021 0.00004 0.00015 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00003 0.00004 -0.00005 -0.00003 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3S 0.32721 67 3PX 0.00000 0.09913 68 3PY 0.00000 0.00000 0.08829 69 3PZ 0.00000 0.00000 0.00000 0.08414 70 4XX -0.00085 0.00000 0.00000 0.00000 0.00126 71 4YY -0.00286 0.00000 0.00000 0.00000 -0.00010 72 4ZZ -0.00026 0.00000 0.00000 0.00000 -0.00013 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00021 0.00000 -0.00137 0.00000 0.00000 77 2S 0.00370 0.00000 0.01944 0.00000 -0.00021 78 2PX 0.00000 -0.00100 0.00000 0.00000 0.00000 79 2PY 0.02794 0.00000 0.03485 0.00000 -0.00064 80 2PZ 0.00000 0.00000 0.00000 -0.00022 0.00000 81 3S -0.00226 0.00000 0.01737 0.00000 -0.00102 82 3PX 0.00000 -0.00353 0.00000 0.00000 0.00000 83 3PY 0.01737 0.00000 0.01562 0.00000 -0.00161 84 3PZ 0.00000 0.00000 0.00000 -0.00108 0.00000 85 4XX -0.00102 0.00000 -0.00161 0.00000 0.00001 86 4YY 0.00387 0.00000 0.00192 0.00000 -0.00002 87 4ZZ -0.00118 0.00000 -0.00119 0.00000 0.00000 88 4XY 0.00000 0.00077 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00070 0.00000 91 7 H 1S 0.00009 0.00001 0.00025 0.00000 0.00000 92 2S 0.00142 0.00025 0.00284 0.00003 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00002 -0.00006 0.00004 -0.00006 0.00000 95 9 H 1S 0.00004 0.00010 0.00001 0.00000 0.00000 96 2S 0.00067 0.00101 0.00016 0.00064 0.00001 97 10 H 1S -0.00341 -0.00191 -0.00067 -0.00056 -0.00001 98 2S -0.01039 -0.00556 -0.00389 -0.00162 -0.00032 99 11 H 1S 0.03240 0.00012 0.00744 0.05373 -0.00095 100 2S 0.00322 0.00017 0.00654 0.05371 -0.00273 101 12 H 1S -0.00151 -0.00106 -0.00244 -0.00016 0.00000 102 2S -0.00588 -0.00254 -0.00716 -0.00116 0.00001 103 13 H 1S -0.00213 -0.00001 -0.00234 -0.00101 0.00000 104 2S -0.00771 0.00002 -0.00733 -0.00330 0.00020 105 14 H 1S 0.03122 0.04125 0.00817 0.01468 0.00251 106 2S 0.00176 0.04230 0.00723 0.01413 0.00307 107 15 C 1S 0.00010 0.00028 0.00000 0.00001 0.00000 108 2S -0.00182 -0.00398 0.00000 -0.00003 0.00003 109 2PX -0.00196 -0.00278 0.00000 0.00012 0.00013 110 2PY 0.00000 0.00000 -0.00019 0.00000 0.00000 111 2PZ -0.00006 -0.00037 0.00000 -0.00060 0.00001 112 3S -0.00577 -0.01110 0.00000 -0.00045 0.00037 113 3PX 0.00022 0.00144 0.00000 -0.00012 0.00049 114 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 115 3PZ -0.00010 -0.00062 0.00000 -0.00058 0.00003 116 4XX 0.00015 0.00065 0.00000 0.00000 0.00000 117 4YY -0.00002 -0.00005 0.00000 0.00000 0.00000 118 4ZZ 0.00000 -0.00008 0.00000 -0.00001 0.00000 119 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 120 4XZ -0.00002 -0.00004 0.00000 -0.00006 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00001 0.00000 0.00000 0.00000 124 2PX 0.00003 0.00009 0.00000 0.00001 0.00000 125 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 126 2PZ 0.00000 -0.00001 0.00000 0.00001 0.00000 127 3S 0.00017 0.00052 0.00002 0.00000 0.00000 128 3PX 0.00058 0.00135 0.00006 0.00008 0.00000 129 3PY -0.00004 -0.00006 0.00000 0.00000 0.00000 130 3PZ -0.00005 -0.00012 0.00000 0.00014 0.00000 131 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00004 -0.00005 0.00001 0.00000 0.00000 143 3PX 0.00002 0.00004 0.00001 0.00001 0.00000 144 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 145 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00001 0.00001 0.00001 0.00000 0.00000 153 2S -0.00021 -0.00014 -0.00006 0.00000 0.00000 154 2PX -0.00094 -0.00074 -0.00036 0.00002 0.00000 155 2PY 0.00003 -0.00014 -0.00006 0.00003 0.00000 156 2PZ -0.00005 -0.00003 0.00000 -0.00004 0.00000 157 3S -0.00182 -0.00146 -0.00106 0.00018 -0.00004 158 3PX -0.00313 -0.00157 -0.00061 0.00006 0.00000 159 3PY 0.00042 -0.00037 -0.00021 0.00004 -0.00004 160 3PZ -0.00015 -0.00009 -0.00010 -0.00035 0.00000 161 4XX -0.00001 0.00000 -0.00002 0.00000 0.00000 162 4YY 0.00001 -0.00003 0.00002 0.00000 0.00000 163 4ZZ 0.00002 0.00003 -0.00001 0.00000 0.00000 164 4XY -0.00001 -0.00001 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S -0.00021 0.00004 -0.00006 -0.00048 0.00000 168 2S 0.00055 0.00166 0.00006 -0.00117 -0.00009 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S -0.00002 -0.00004 0.00000 -0.00002 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00001 0.00000 0.00000 0.00000 173 22 H 1S 0.00004 0.00003 -0.00002 -0.00002 0.00000 174 2S 0.00070 0.00032 -0.00041 -0.00016 0.00001 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00004 0.00004 0.00003 0.00000 0.00000 182 3PY 0.00003 0.00007 0.00001 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 4YY 0.00125 72 4ZZ -0.00013 0.00143 73 4XY 0.00000 0.00000 0.00086 74 4XZ 0.00000 0.00000 0.00000 0.00088 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00089 76 6 C 1S -0.00011 0.00000 0.00000 0.00000 0.00000 77 2S 0.00256 -0.00025 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00107 0.00000 0.00000 79 2PY 0.00260 -0.00060 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00111 81 3S 0.00387 -0.00118 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.00077 0.00000 0.00000 83 3PY 0.00192 -0.00119 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00070 85 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 86 4YY -0.00002 -0.00001 0.00000 0.00000 0.00000 87 4ZZ -0.00001 0.00001 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 -0.00012 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00015 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 -0.00002 0.00000 -0.00001 0.00000 97 10 H 1S 0.00004 0.00000 0.00004 0.00000 0.00001 98 2S 0.00061 -0.00010 0.00012 -0.00002 0.00004 99 11 H 1S -0.00089 0.00567 0.00001 0.00004 0.00198 100 2S -0.00148 0.00562 0.00000 0.00002 0.00044 101 12 H 1S 0.00002 0.00000 0.00004 0.00000 0.00002 102 2S -0.00009 0.00017 0.00021 -0.00002 0.00010 103 13 H 1S 0.00002 0.00000 0.00000 0.00000 0.00006 104 2S -0.00015 0.00001 0.00000 0.00000 0.00030 105 14 H 1S -0.00082 -0.00045 0.00149 0.00255 0.00053 106 2S -0.00133 -0.00096 0.00030 0.00053 0.00013 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 -0.00001 0.00000 0.00001 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00005 -0.00006 0.00000 0.00002 0.00000 113 3PX -0.00014 -0.00010 0.00000 0.00002 0.00000 114 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 115 3PZ -0.00001 0.00000 0.00000 -0.00003 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00001 0.00002 -0.00002 0.00000 0.00000 158 3PX -0.00001 0.00002 0.00001 0.00000 0.00000 159 3PY 0.00002 -0.00001 0.00001 0.00000 0.00000 160 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00007 0.00000 -0.00001 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05162 77 2S -0.01180 0.30577 78 2PX 0.00000 0.00000 0.39274 79 2PY 0.00000 0.00000 0.00000 0.38064 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.40359 81 3S -0.03506 0.23531 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.10895 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.10050 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.10240 85 4XX -0.00132 -0.00186 0.00000 0.00000 0.00000 86 4YY -0.00122 -0.00374 0.00000 0.00000 0.00000 87 4ZZ -0.00139 -0.00045 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00010 -0.00015 -0.00024 -0.00005 92 2S 0.00011 -0.00167 -0.00241 -0.00375 -0.00072 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00007 0.00012 0.00002 0.00020 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00006 0.00004 0.00029 0.00001 99 11 H 1S 0.00000 -0.00013 0.00000 -0.00033 -0.00012 100 2S 0.00013 -0.00226 0.00003 -0.00485 -0.00159 101 12 H 1S -0.00174 0.02877 0.06123 0.01188 0.02510 102 2S -0.00075 0.01243 0.03924 0.00703 0.01575 103 13 H 1S -0.00167 0.02732 0.00017 0.01171 0.08558 104 2S -0.00050 0.00892 0.00015 0.00712 0.05675 105 14 H 1S 0.00000 -0.00011 -0.00010 -0.00032 -0.00004 106 2S 0.00012 -0.00201 -0.00104 -0.00456 -0.00076 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 109 2PX 0.00000 -0.00001 -0.00003 -0.00001 0.00000 110 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00001 -0.00025 -0.00061 -0.00021 0.00006 113 3PX 0.00002 -0.00059 -0.00073 -0.00020 0.00004 114 3PY 0.00000 -0.00007 -0.00048 -0.00001 0.00000 115 3PZ 0.00000 -0.00001 -0.00003 -0.00005 -0.00012 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00005 -0.00026 0.00000 0.00000 154 2PX 0.00000 -0.00016 -0.00043 0.00000 -0.00001 155 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 156 2PZ 0.00000 0.00000 -0.00003 0.00000 -0.00002 157 3S 0.00007 -0.00124 -0.00380 0.00000 -0.00020 158 3PX 0.00009 -0.00044 0.00007 0.00000 0.00000 159 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 160 3PZ 0.00000 -0.00004 -0.00029 0.00000 -0.00006 161 4XX 0.00000 0.00003 0.00018 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00003 0.00004 -0.00005 -0.00003 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 174 2S 0.00000 -0.00015 -0.00021 0.00004 0.00015 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00001 0.00000 0.00000 181 3PX 0.00000 0.00001 0.00005 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 3S 0.32721 82 3PX 0.00000 0.09913 83 3PY 0.00000 0.00000 0.08829 84 3PZ 0.00000 0.00000 0.00000 0.08414 85 4XX -0.00085 0.00000 0.00000 0.00000 0.00126 86 4YY -0.00286 0.00000 0.00000 0.00000 -0.00010 87 4ZZ -0.00026 0.00000 0.00000 0.00000 -0.00013 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00341 -0.00191 -0.00067 -0.00056 -0.00001 92 2S -0.01039 -0.00556 -0.00389 -0.00161 -0.00032 93 8 H 1S 0.00004 0.00010 0.00001 0.00000 0.00000 94 2S 0.00067 0.00101 0.00016 0.00064 0.00001 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00002 -0.00006 0.00004 -0.00006 0.00000 97 10 H 1S 0.00009 0.00001 0.00025 0.00000 0.00000 98 2S 0.00142 0.00025 0.00284 0.00003 0.00000 99 11 H 1S -0.00213 -0.00001 -0.00234 -0.00101 0.00000 100 2S -0.00771 0.00002 -0.00733 -0.00329 0.00020 101 12 H 1S 0.03122 0.04125 0.00817 0.01468 0.00251 102 2S 0.00176 0.04230 0.00724 0.01412 0.00307 103 13 H 1S 0.03240 0.00012 0.00743 0.05374 -0.00095 104 2S 0.00322 0.00017 0.00653 0.05372 -0.00273 105 14 H 1S -0.00151 -0.00106 -0.00244 -0.00017 0.00000 106 2S -0.00588 -0.00254 -0.00716 -0.00116 0.00001 107 15 C 1S 0.00001 0.00001 0.00001 0.00000 0.00000 108 2S -0.00021 -0.00014 -0.00006 0.00000 0.00000 109 2PX -0.00094 -0.00074 -0.00036 0.00002 0.00000 110 2PY 0.00003 -0.00014 -0.00006 0.00003 0.00000 111 2PZ -0.00005 -0.00003 0.00000 -0.00004 0.00000 112 3S -0.00182 -0.00146 -0.00106 0.00018 -0.00004 113 3PX -0.00313 -0.00157 -0.00061 0.00006 0.00000 114 3PY 0.00042 -0.00037 -0.00021 0.00004 -0.00004 115 3PZ -0.00015 -0.00009 -0.00010 -0.00035 0.00000 116 4XX -0.00001 0.00000 -0.00002 0.00000 0.00000 117 4YY 0.00001 -0.00003 0.00002 0.00000 0.00000 118 4ZZ 0.00002 0.00003 -0.00001 0.00000 0.00000 119 4XY -0.00001 -0.00001 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00004 0.00004 0.00003 0.00000 0.00000 129 3PY 0.00003 0.00007 0.00001 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00004 -0.00005 0.00001 0.00000 0.00000 143 3PX 0.00002 0.00004 0.00001 0.00001 0.00000 144 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 145 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00010 0.00028 0.00000 0.00001 0.00000 153 2S -0.00182 -0.00398 0.00000 -0.00003 0.00003 154 2PX -0.00196 -0.00278 0.00000 0.00012 0.00013 155 2PY 0.00000 0.00000 -0.00019 0.00000 0.00000 156 2PZ -0.00006 -0.00037 0.00000 -0.00060 0.00001 157 3S -0.00577 -0.01110 0.00000 -0.00045 0.00037 158 3PX 0.00022 0.00144 0.00000 -0.00012 0.00049 159 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 160 3PZ -0.00010 -0.00062 0.00000 -0.00058 0.00003 161 4XX 0.00015 0.00065 0.00000 0.00000 0.00000 162 4YY -0.00002 -0.00005 0.00000 0.00000 0.00000 163 4ZZ 0.00000 -0.00008 0.00000 -0.00001 0.00000 164 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 165 4XZ -0.00002 -0.00004 0.00000 -0.00006 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00004 0.00003 -0.00002 -0.00002 0.00000 168 2S 0.00070 0.00032 -0.00041 -0.00016 0.00001 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S -0.00002 -0.00004 0.00000 -0.00002 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00001 0.00000 0.00000 0.00000 173 22 H 1S -0.00021 0.00004 -0.00006 -0.00048 0.00000 174 2S 0.00055 0.00166 0.00006 -0.00117 -0.00009 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00001 0.00000 0.00000 0.00000 177 2PX 0.00003 0.00009 0.00000 0.00001 0.00000 178 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 179 2PZ 0.00000 -0.00001 0.00000 0.00001 0.00000 180 3S 0.00017 0.00052 0.00002 0.00000 0.00000 181 3PX 0.00058 0.00135 0.00006 0.00008 0.00000 182 3PY -0.00004 -0.00006 0.00000 0.00000 0.00000 183 3PZ -0.00005 -0.00012 0.00000 0.00014 0.00000 184 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 4YY 0.00125 87 4ZZ -0.00013 0.00143 88 4XY 0.00000 0.00000 0.00086 89 4XZ 0.00000 0.00000 0.00000 0.00088 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00089 91 7 H 1S 0.00004 0.00000 0.00004 0.00000 0.00001 92 2S 0.00061 -0.00010 0.00012 -0.00002 0.00004 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 -0.00002 0.00000 -0.00001 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 99 11 H 1S 0.00002 0.00000 0.00000 0.00000 0.00006 100 2S -0.00015 0.00001 0.00000 0.00000 0.00030 101 12 H 1S -0.00082 -0.00045 0.00149 0.00255 0.00053 102 2S -0.00133 -0.00096 0.00031 0.00053 0.00013 103 13 H 1S -0.00089 0.00567 0.00001 0.00004 0.00198 104 2S -0.00148 0.00562 0.00000 0.00002 0.00044 105 14 H 1S 0.00002 0.00000 0.00004 0.00000 0.00002 106 2S -0.00009 0.00017 0.00021 -0.00002 0.00010 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00001 0.00002 -0.00002 0.00000 0.00000 113 3PX -0.00001 0.00002 0.00001 0.00000 0.00000 114 3PY 0.00002 -0.00001 0.00001 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 -0.00001 0.00000 0.00001 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S -0.00005 -0.00006 0.00000 0.00002 0.00000 158 3PX -0.00014 -0.00010 0.00000 0.00002 0.00000 159 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 160 3PZ -0.00001 0.00000 0.00000 -0.00003 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00007 0.00000 -0.00001 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21796 92 2S 0.11434 0.16020 93 8 H 1S -0.00001 -0.00074 0.21556 94 2S -0.00084 -0.00407 0.11156 0.15352 95 9 H 1S 0.00000 0.00000 -0.00001 -0.00081 0.21556 96 2S 0.00000 -0.00013 -0.00081 -0.00512 0.11156 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 98 2S 0.00000 0.00000 0.00000 -0.00013 -0.00074 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00015 0.00000 0.00002 0.00000 101 12 H 1S -0.00001 -0.00037 0.00000 0.00002 0.00000 102 2S -0.00046 -0.00173 0.00003 0.00046 0.00000 103 13 H 1S 0.00000 -0.00028 0.00000 0.00000 0.00000 104 2S -0.00032 -0.00125 0.00000 -0.00017 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00013 0.00000 -0.00001 0.00003 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00008 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00037 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00002 0.00000 -0.00001 0.00000 112 3S 0.00009 0.00155 0.00000 0.00002 0.00003 113 3PX 0.00000 0.00006 0.00000 -0.00006 0.00008 114 3PY 0.00023 0.00307 0.00000 0.00004 0.00002 115 3PZ -0.00001 0.00000 0.00001 0.00006 -0.00002 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00001 0.00000 -0.00001 0.00000 128 3PX 0.00000 -0.00004 0.00000 -0.00001 0.00000 129 3PY 0.00000 -0.00004 0.00000 -0.00001 0.00000 130 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 139 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 -0.00017 0.00000 0.00000 0.00000 143 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 144 3PY 0.00000 -0.00001 0.00000 -0.00002 0.00000 145 3PZ 0.00000 -0.00001 -0.00001 -0.00006 -0.00001 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00014 0.00000 0.00000 0.00000 153 2S -0.00011 -0.00217 0.00000 0.00009 0.00000 154 2PX -0.00019 -0.00215 0.00000 0.00007 0.00000 155 2PY -0.00026 -0.00467 0.00000 0.00002 0.00000 156 2PZ -0.00006 -0.00099 0.00000 0.00026 0.00000 157 3S -0.00272 -0.01047 0.00003 0.00046 0.00000 158 3PX -0.00225 -0.00540 0.00008 0.00076 0.00000 159 3PY -0.00025 -0.00347 0.00002 0.00017 0.00000 160 3PZ -0.00060 -0.00221 -0.00002 0.00040 0.00001 161 4XX -0.00001 -0.00026 0.00000 0.00001 0.00000 162 4YY 0.00005 0.00079 0.00000 0.00000 0.00000 163 4ZZ -0.00001 -0.00021 0.00000 -0.00003 0.00000 164 4XY 0.00004 0.00007 0.00000 0.00000 0.00000 165 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 166 4YZ 0.00003 0.00009 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 -0.00019 0.00000 0.00002 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 170 2S 0.00000 0.00009 0.00002 0.00028 0.00002 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S -0.00001 -0.00061 0.00000 0.00000 0.00000 174 2S -0.00055 -0.00277 0.00000 -0.00017 0.00000 175 23 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 176 2S 0.00000 0.00014 0.00000 0.00000 0.00000 177 2PX 0.00000 -0.00025 0.00000 0.00001 0.00000 178 2PY 0.00000 0.00019 0.00000 0.00000 0.00000 179 2PZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 180 3S -0.00004 0.00114 0.00000 0.00013 0.00000 181 3PX -0.00017 -0.00162 0.00000 0.00014 0.00000 182 3PY -0.00002 0.00111 0.00000 -0.00001 0.00000 183 3PZ 0.00000 0.00004 0.00000 -0.00012 0.00000 184 4XX 0.00000 -0.00005 0.00000 0.00000 0.00000 185 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 2S 0.15352 97 10 H 1S -0.00084 0.21796 98 2S -0.00407 0.11434 0.16020 99 11 H 1S 0.00000 0.00000 -0.00028 0.21524 100 2S -0.00017 -0.00032 -0.00125 0.11416 0.16241 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00034 102 2S -0.00001 0.00000 -0.00013 0.00037 0.00357 103 13 H 1S 0.00000 0.00000 0.00000 -0.00003 -0.00142 104 2S 0.00002 0.00000 -0.00015 -0.00142 -0.00581 105 14 H 1S 0.00002 -0.00001 -0.00037 -0.00049 -0.00776 106 2S 0.00046 -0.00046 -0.00173 -0.00717 -0.02136 107 15 C 1S 0.00000 0.00000 0.00014 0.00000 0.00001 108 2S 0.00009 -0.00011 -0.00217 -0.00001 -0.00025 109 2PX 0.00007 -0.00019 -0.00215 -0.00002 -0.00076 110 2PY 0.00002 -0.00026 -0.00467 0.00000 0.00002 111 2PZ 0.00026 -0.00006 -0.00099 0.00000 0.00023 112 3S 0.00046 -0.00272 -0.01047 -0.00073 -0.00308 113 3PX 0.00076 -0.00225 -0.00540 -0.00014 -0.00045 114 3PY 0.00017 -0.00025 -0.00347 -0.00008 -0.00014 115 3PZ 0.00040 -0.00060 -0.00221 -0.00002 0.00025 116 4XX 0.00001 -0.00001 -0.00026 0.00000 -0.00010 117 4YY 0.00000 0.00005 0.00079 0.00000 0.00000 118 4ZZ -0.00003 -0.00001 -0.00021 0.00000 0.00006 119 4XY 0.00000 0.00004 0.00007 0.00000 -0.00001 120 4XZ 0.00000 0.00000 -0.00003 0.00000 0.00002 121 4YZ 0.00000 0.00003 0.00009 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 123 2S 0.00000 0.00000 0.00014 0.00000 0.00000 124 2PX 0.00001 0.00000 -0.00025 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00019 0.00000 0.00000 126 2PZ -0.00001 0.00000 -0.00001 0.00000 0.00000 127 3S 0.00013 -0.00004 0.00114 0.00000 0.00001 128 3PX 0.00014 -0.00017 -0.00162 0.00000 0.00009 129 3PY -0.00001 -0.00002 0.00111 0.00000 0.00000 130 3PZ -0.00012 0.00000 0.00004 0.00000 -0.00003 131 4XX 0.00000 0.00000 -0.00005 0.00000 0.00000 132 4YY 0.00000 0.00000 -0.00002 0.00000 0.00000 133 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 139 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 -0.00017 0.00000 0.00000 143 3PX 0.00001 0.00000 -0.00015 0.00000 -0.00001 144 3PY -0.00002 0.00000 -0.00001 0.00000 0.00000 145 3PZ -0.00006 0.00000 -0.00001 0.00000 -0.00001 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00008 0.00000 0.00005 154 2PX 0.00000 0.00000 0.00002 0.00000 0.00011 155 2PY 0.00000 0.00000 0.00037 0.00000 -0.00006 156 2PZ -0.00001 0.00000 0.00002 0.00000 -0.00003 157 3S 0.00002 0.00009 0.00155 0.00009 0.00122 158 3PX -0.00006 0.00000 0.00006 0.00004 0.00080 159 3PY 0.00004 0.00023 0.00307 -0.00002 -0.00045 160 3PZ 0.00006 -0.00001 0.00000 -0.00004 -0.00028 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 162 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 -0.00001 -0.00061 0.00000 0.00061 168 2S -0.00017 -0.00055 -0.00277 0.00053 0.00540 169 20 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 170 2S 0.00028 0.00000 0.00009 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 174 2S 0.00002 0.00000 -0.00019 -0.00002 -0.00041 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S -0.00001 0.00000 0.00001 0.00000 0.00000 181 3PX -0.00001 0.00000 -0.00004 0.00000 0.00000 182 3PY -0.00001 0.00000 -0.00004 0.00000 0.00000 183 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 12 H 1S 0.21494 102 2S 0.11019 0.14807 103 13 H 1S -0.00049 -0.00717 0.21524 104 2S -0.00776 -0.02136 0.11416 0.16241 105 14 H 1S -0.00004 -0.00158 0.00000 0.00034 0.21494 106 2S -0.00158 -0.00666 0.00037 0.00357 0.11019 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00005 0.00000 109 2PX 0.00000 0.00001 0.00000 0.00011 0.00000 110 2PY 0.00000 0.00000 0.00000 -0.00006 0.00000 111 2PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 112 3S 0.00000 -0.00006 0.00009 0.00122 0.00010 113 3PX 0.00000 0.00016 0.00004 0.00080 0.00005 114 3PY 0.00001 0.00009 -0.00002 -0.00045 0.00002 115 3PZ 0.00000 0.00001 -0.00004 -0.00028 0.00003 116 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 153 2S 0.00000 0.00013 -0.00001 -0.00025 0.00000 154 2PX 0.00000 0.00033 -0.00002 -0.00076 0.00000 155 2PY 0.00000 0.00002 0.00000 0.00002 0.00000 156 2PZ 0.00000 0.00003 0.00000 0.00023 0.00000 157 3S 0.00010 0.00161 -0.00073 -0.00308 0.00000 158 3PX 0.00005 0.00102 -0.00014 -0.00045 0.00000 159 3PY 0.00002 0.00019 -0.00008 -0.00014 0.00001 160 3PZ 0.00003 0.00028 -0.00002 0.00025 0.00000 161 4XX 0.00000 -0.00002 0.00000 -0.00010 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00006 0.00000 164 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 165 4XZ 0.00000 0.00001 0.00000 0.00002 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 168 2S 0.00000 0.00002 -0.00002 -0.00041 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00061 0.00000 174 2S 0.00000 -0.00023 0.00053 0.00540 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 -0.00001 0.00000 0.00001 0.00000 181 3PX 0.00000 -0.00005 0.00000 0.00009 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 2S 0.14807 107 15 C 1S 0.00000 2.05238 108 2S 0.00013 -0.01289 0.32791 109 2PX 0.00033 0.00000 0.00000 0.33702 110 2PY 0.00002 0.00000 0.00000 0.00000 0.41024 111 2PZ 0.00003 0.00000 0.00000 0.00000 0.00000 112 3S 0.00161 -0.03549 0.23324 0.00000 0.00000 113 3PX 0.00102 0.00000 0.00000 0.05991 0.00000 114 3PY 0.00019 0.00000 0.00000 0.00000 0.09375 115 3PZ 0.00028 0.00000 0.00000 0.00000 0.00000 116 4XX -0.00002 -0.00109 -0.00487 0.00000 0.00000 117 4YY 0.00000 -0.00115 -0.00452 0.00000 0.00000 118 4ZZ 0.00000 -0.00129 -0.00127 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 -0.00005 -0.00053 -0.00003 123 2S 0.00000 -0.00001 0.00073 0.01023 0.00083 124 2PX 0.00000 -0.00024 0.01298 0.04075 0.00520 125 2PY 0.00000 -0.00003 0.00132 0.00504 -0.00023 126 2PZ 0.00000 -0.00003 0.00178 0.00739 0.00055 127 3S -0.00001 0.00072 -0.00596 0.01349 -0.00190 128 3PX -0.00005 -0.00260 0.02623 0.03801 0.00724 129 3PY 0.00000 -0.00047 0.00421 0.00893 -0.00322 130 3PZ 0.00000 -0.00028 0.00322 0.00690 0.00077 131 4XX 0.00000 -0.00017 0.00241 0.00074 0.00092 132 4YY 0.00000 0.00000 -0.00003 0.00052 0.00000 133 4ZZ 0.00000 0.00000 -0.00026 -0.00044 0.00013 134 4XY 0.00000 -0.00006 0.00073 0.00161 0.00046 135 4XZ 0.00000 -0.00006 0.00056 0.00056 0.00009 136 4YZ 0.00000 -0.00001 0.00009 0.00027 0.00010 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 -0.00011 -0.00026 -0.00018 139 2PX 0.00000 0.00000 -0.00038 -0.00067 -0.00019 140 2PY 0.00000 0.00000 -0.00003 -0.00042 0.00002 141 2PZ 0.00000 0.00000 -0.00012 -0.00025 -0.00011 142 3S 0.00000 0.00008 -0.00069 -0.00236 -0.00148 143 3PX 0.00000 0.00026 -0.00303 -0.00150 -0.00116 144 3PY 0.00000 0.00001 -0.00024 -0.00244 0.00001 145 3PZ 0.00000 0.00007 -0.00098 -0.00146 -0.00058 146 4XX 0.00000 0.00000 0.00005 0.00019 0.00000 147 4YY 0.00000 0.00000 -0.00001 -0.00007 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00002 -0.00001 149 4XY 0.00000 0.00000 0.00001 0.00005 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00005 0.00000 151 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 152 18 C 1S 0.00000 0.00000 -0.00015 0.00000 -0.00108 153 2S 0.00000 -0.00015 0.00372 0.00000 0.02333 154 2PX 0.00001 0.00000 0.00000 0.00175 0.00000 155 2PY 0.00000 -0.00108 0.02333 0.00000 0.08383 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S -0.00006 0.00069 0.00241 0.00000 0.03031 158 3PX 0.00016 0.00000 0.00000 0.00355 0.00000 159 3PY 0.00009 -0.00050 0.01298 0.00000 0.03121 160 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00000 0.00000 -0.00029 0.00000 -0.00106 162 4YY 0.00000 -0.00012 0.00293 0.00000 0.00395 163 4ZZ 0.00000 0.00000 -0.00028 0.00000 -0.00069 164 4XY 0.00000 0.00000 0.00000 0.00074 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 -0.00183 0.03050 0.00032 0.01485 168 2S -0.00023 -0.00100 0.01208 -0.00025 0.00949 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 -0.00005 0.00007 0.00004 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00014 0.00062 0.00002 173 22 H 1S 0.00000 0.00000 -0.00013 0.00000 -0.00035 174 2S 0.00002 0.00014 -0.00213 0.00002 -0.00525 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 -0.00001 -0.00003 -0.00003 177 2PX 0.00000 0.00000 -0.00001 0.00001 -0.00013 178 2PY 0.00000 0.00000 -0.00008 -0.00008 -0.00025 179 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 180 3S 0.00000 -0.00001 -0.00016 -0.00096 0.00106 181 3PX 0.00000 0.00001 -0.00040 0.00009 -0.00207 182 3PY 0.00000 0.00008 -0.00234 -0.00129 -0.00413 183 3PZ 0.00000 0.00000 -0.00007 0.00007 -0.00055 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00003 185 4YY 0.00000 0.00000 -0.00001 -0.00001 -0.00005 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 187 4XY 0.00000 0.00000 0.00001 0.00001 0.00009 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00001 0.00002 111 112 113 114 115 111 2PZ 0.41199 112 3S 0.00000 0.33546 113 3PX 0.00000 0.00000 0.05702 114 3PY 0.00000 0.00000 0.00000 0.08169 115 3PZ 0.08640 0.00000 0.00000 0.00000 0.06335 116 4XX 0.00000 -0.00633 0.00000 0.00000 0.00000 117 4YY 0.00000 -0.00255 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00099 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S -0.00010 0.00146 0.00017 -0.00016 0.00024 123 2S 0.00192 -0.02191 -0.00377 0.00175 -0.00282 124 2PX 0.00870 0.01037 0.00384 0.00115 0.00448 125 2PY 0.00071 0.00272 0.00038 0.00522 0.00031 126 2PZ -0.00048 -0.00011 0.00938 0.00026 0.00198 127 3S 0.00350 -0.06800 -0.01179 0.00100 -0.00615 128 3PX 0.00944 0.01925 0.00153 0.00171 0.00640 129 3PY 0.00147 0.00740 0.00120 0.01162 0.00068 130 3PZ -0.00446 -0.00148 0.01561 0.00049 0.00438 131 4XX 0.00099 0.00264 -0.00021 0.00040 0.00053 132 4YY 0.00007 0.00059 0.00051 -0.00016 0.00016 133 4ZZ 0.00001 -0.00005 0.00016 0.00016 -0.00022 134 4XY 0.00038 0.00032 0.00006 0.00047 0.00007 135 4XZ 0.00034 0.00015 0.00005 0.00001 0.00036 136 4YZ 0.00000 0.00002 0.00012 0.00005 0.00003 137 17 C 1S 0.00000 0.00006 0.00012 0.00008 0.00002 138 2S -0.00007 -0.00069 -0.00123 -0.00133 0.00009 139 2PX -0.00024 -0.00343 -0.00213 -0.00041 -0.00096 140 2PY -0.00015 0.00058 -0.00272 -0.00066 -0.00048 141 2PZ -0.00001 -0.00112 -0.00187 -0.00016 0.00001 142 3S -0.00065 0.00055 -0.00164 -0.00340 -0.00008 143 3PX -0.00151 -0.00725 -0.00183 -0.00088 -0.00136 144 3PY -0.00098 0.00053 -0.00331 0.00012 -0.00074 145 3PZ 0.00000 -0.00292 -0.00028 -0.00054 0.00008 146 4XX 0.00007 0.00035 0.00026 0.00000 0.00044 147 4YY -0.00002 -0.00020 -0.00077 0.00008 -0.00014 148 4ZZ 0.00000 -0.00002 0.00070 -0.00006 -0.00007 149 4XY 0.00001 0.00005 -0.00013 -0.00005 0.00000 150 4XZ 0.00001 -0.00007 0.00006 0.00001 0.00000 151 4YZ 0.00000 0.00000 -0.00001 -0.00003 0.00000 152 18 C 1S 0.00000 0.00069 0.00000 -0.00050 0.00000 153 2S 0.00000 0.00241 0.00000 0.01298 0.00000 154 2PX 0.00000 0.00000 0.00355 0.00000 0.00000 155 2PY 0.00000 0.03031 0.00000 0.03121 0.00000 156 2PZ 0.00064 0.00000 0.00000 0.00000 0.00383 157 3S 0.00000 -0.02306 0.00000 0.00763 0.00000 158 3PX 0.00000 0.00000 0.00342 0.00000 0.00000 159 3PY 0.00000 0.00763 0.00000 0.00902 0.00000 160 3PZ 0.00383 0.00000 0.00000 0.00000 0.00712 161 4XX 0.00000 -0.00126 0.00000 -0.00248 0.00000 162 4YY 0.00000 0.00454 0.00000 0.00309 0.00000 163 4ZZ 0.00000 -0.00153 0.00000 -0.00127 0.00000 164 4XY 0.00000 0.00000 0.00035 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00111 0.00000 0.00000 0.00000 0.00051 167 19 H 1S 0.08479 0.03998 0.00103 0.00667 0.04256 168 2S 0.05441 0.01803 0.00061 0.00686 0.03891 169 20 H 1S 0.00000 0.00006 0.00051 -0.00007 -0.00022 170 2S 0.00007 -0.00073 0.00343 -0.00002 -0.00175 171 21 H 1S 0.00000 0.00014 0.00011 -0.00002 0.00007 172 2S 0.00004 0.00118 0.00036 0.00013 0.00048 173 22 H 1S -0.00010 -0.00339 -0.00001 -0.00262 -0.00020 174 2S -0.00146 -0.01081 0.00006 -0.00755 -0.00141 175 23 O 1S 0.00000 -0.00009 0.00003 -0.00010 0.00000 176 2S 0.00000 0.00151 -0.00037 0.00101 0.00011 177 2PX 0.00000 -0.00024 0.00018 -0.00158 0.00022 178 2PY -0.00001 -0.00346 0.00085 -0.00459 0.00015 179 2PZ 0.00000 -0.00014 0.00012 -0.00032 0.00009 180 3S -0.00033 0.00962 -0.00336 0.00913 -0.00044 181 3PX -0.00005 -0.00112 0.00031 -0.00489 0.00055 182 3PY -0.00019 -0.01538 0.00222 -0.01312 0.00046 183 3PZ -0.00010 -0.00063 0.00045 -0.00127 0.00029 184 4XX 0.00000 0.00001 0.00002 -0.00025 0.00005 185 4YY 0.00000 -0.00046 0.00007 -0.00057 0.00003 186 4ZZ 0.00000 -0.00007 0.00002 -0.00011 -0.00001 187 4XY 0.00000 -0.00001 0.00003 0.00006 0.00002 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00001 0.00002 0.00003 0.00001 116 117 118 119 120 116 4XX 0.00341 117 4YY -0.00030 0.00183 118 4ZZ -0.00046 -0.00012 0.00220 119 4XY 0.00000 0.00000 0.00000 0.00133 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00187 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S -0.00010 0.00000 0.00001 -0.00004 -0.00004 123 2S 0.00249 -0.00010 -0.00021 0.00075 0.00077 124 2PX 0.00152 -0.00050 -0.00007 0.00102 0.00299 125 2PY 0.00112 0.00014 -0.00001 0.00064 0.00024 126 2PZ 0.00286 -0.00010 0.00017 0.00024 0.00026 127 3S 0.00445 0.00027 -0.00138 0.00104 0.00073 128 3PX 0.00105 -0.00194 0.00058 0.00038 0.00152 129 3PY 0.00178 -0.00035 -0.00012 0.00134 0.00018 130 3PZ 0.00414 -0.00042 -0.00081 0.00009 0.00162 131 4XX 0.00000 -0.00006 0.00001 0.00005 0.00008 132 4YY 0.00012 -0.00003 0.00000 0.00003 0.00001 133 4ZZ -0.00011 0.00000 0.00002 0.00000 0.00001 134 4XY 0.00006 0.00001 -0.00003 -0.00002 0.00011 135 4XZ 0.00007 -0.00002 0.00000 0.00002 0.00000 136 4YZ 0.00008 0.00000 0.00000 -0.00001 0.00002 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00001 0.00001 0.00003 0.00000 139 2PX 0.00007 -0.00003 0.00003 0.00007 0.00004 140 2PY -0.00002 0.00000 0.00002 0.00001 0.00000 141 2PZ 0.00002 -0.00001 0.00001 0.00004 0.00001 142 3S -0.00016 -0.00013 0.00018 0.00011 -0.00006 143 3PX 0.00000 -0.00024 0.00039 0.00010 0.00008 144 3PY -0.00035 0.00003 0.00019 -0.00005 -0.00002 145 3PZ 0.00020 -0.00010 -0.00001 0.00006 -0.00001 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 150 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 -0.00012 0.00000 0.00000 0.00000 153 2S -0.00029 0.00293 -0.00028 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00074 0.00000 155 2PY -0.00106 0.00395 -0.00069 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S -0.00126 0.00454 -0.00153 0.00000 0.00000 158 3PX 0.00000 0.00000 0.00000 0.00035 0.00000 159 3PY -0.00248 0.00309 -0.00127 0.00000 0.00000 160 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00001 -0.00003 0.00000 0.00000 0.00000 162 4YY -0.00003 0.00002 -0.00003 0.00000 0.00000 163 4ZZ 0.00000 -0.00003 0.00002 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 -0.00004 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S -0.00151 -0.00094 0.00627 0.00003 0.00014 168 2S -0.00416 -0.00156 0.00681 0.00000 0.00005 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00009 0.00000 -0.00011 -0.00001 -0.00009 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S -0.00005 0.00000 0.00001 -0.00001 0.00002 173 22 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 174 2S 0.00023 -0.00028 0.00011 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 178 2PY 0.00000 0.00001 0.00000 0.00001 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S -0.00008 0.00010 0.00004 -0.00004 0.00000 181 3PX 0.00000 0.00004 0.00003 0.00013 -0.00001 182 3PY -0.00012 0.00014 0.00004 0.00012 -0.00001 183 3PZ 0.00001 0.00001 -0.00001 0.00001 0.00002 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 4YZ 0.00102 122 16 O 1S -0.00001 2.07571 123 2S 0.00011 -0.04133 0.49751 124 2PX 0.00024 0.00000 0.00000 0.59360 125 2PY 0.00010 0.00000 0.00000 0.00000 0.66304 126 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 127 3S 0.00018 -0.04166 0.45674 0.00000 0.00000 128 3PX 0.00013 0.00000 0.00000 0.17783 0.00000 129 3PY 0.00022 0.00000 0.00000 0.00000 0.21460 130 3PZ 0.00006 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00002 -0.00055 -0.00029 0.00000 0.00000 132 4YY 0.00000 -0.00042 -0.00473 0.00000 0.00000 133 4ZZ 0.00000 -0.00041 -0.00506 0.00000 0.00000 134 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 -0.00001 -0.00005 -0.00024 138 2S 0.00001 -0.00002 0.00037 0.00266 0.01333 139 2PX 0.00002 -0.00015 0.00295 0.00006 0.01261 140 2PY 0.00000 -0.00046 0.00892 0.01071 0.02410 141 2PZ 0.00000 -0.00011 0.00213 0.00209 0.00992 142 3S 0.00003 0.00105 -0.01596 0.00186 0.01019 143 3PX 0.00003 0.00011 -0.00134 -0.00069 0.00453 144 3PY -0.00002 -0.00018 0.00075 0.00431 0.00037 145 3PZ 0.00000 0.00004 -0.00050 0.00185 0.00351 146 4XX 0.00000 0.00001 -0.00033 0.00000 0.00015 147 4YY 0.00000 -0.00009 0.00210 0.00161 -0.00055 148 4ZZ 0.00000 0.00001 -0.00022 0.00015 -0.00004 149 4XY 0.00000 -0.00005 0.00109 -0.00009 0.00257 150 4XZ 0.00000 -0.00001 0.00022 0.00001 0.00095 151 4YZ 0.00000 -0.00005 0.00113 0.00133 0.00234 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 -0.00001 -0.00001 -0.00008 154 2PX 0.00000 0.00000 -0.00003 0.00001 -0.00008 155 2PY 0.00000 0.00000 -0.00003 -0.00013 -0.00025 156 2PZ 0.00111 0.00000 0.00000 0.00000 -0.00001 157 3S 0.00000 -0.00009 0.00151 -0.00024 -0.00346 158 3PX 0.00000 0.00003 -0.00037 0.00018 0.00085 159 3PY 0.00000 -0.00010 0.00101 -0.00158 -0.00459 160 3PZ 0.00051 0.00000 0.00011 0.00022 0.00015 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00001 0.00001 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ -0.00013 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00212 0.00000 -0.00007 -0.00001 0.00000 168 2S 0.00043 0.00014 -0.00200 0.00010 -0.00001 169 20 H 1S 0.00000 0.00000 -0.00004 0.00001 -0.00003 170 2S 0.00000 0.00002 -0.00027 0.00070 -0.00097 171 21 H 1S 0.00000 0.00000 -0.00007 -0.00021 -0.00004 172 2S 0.00000 0.00008 -0.00143 -0.00449 -0.00122 173 22 H 1S 0.00005 0.00000 0.00000 0.00000 0.00000 174 2S 0.00027 0.00000 0.00003 0.00007 0.00015 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 -0.00001 0.00000 -0.00010 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 -0.00002 0.00040 0.00000 -0.00123 181 3PX 0.00003 0.00000 0.00000 -0.00018 0.00000 182 3PY 0.00002 0.00003 -0.00077 0.00000 -0.00636 183 3PZ -0.00002 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00002 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 2PZ 0.77393 127 3S 0.00000 0.77606 128 3PX 0.00000 0.00000 0.22231 129 3PY 0.00000 0.00000 0.00000 0.27956 130 3PZ 0.26391 0.00000 0.00000 0.00000 0.36457 131 4XX 0.00000 -0.00132 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.01321 0.00000 0.00000 0.00000 133 4ZZ 0.00000 -0.00727 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S -0.00005 0.00085 -0.00030 -0.00315 -0.00034 138 2S 0.00241 -0.01462 0.00290 0.03110 0.00342 139 2PX 0.00215 0.00370 -0.00311 0.01636 0.00150 140 2PY 0.01000 0.00832 0.00918 0.01949 0.01151 141 2PZ -0.00035 0.00244 0.00122 0.01318 -0.00496 142 3S 0.00128 -0.06155 0.00160 0.02324 0.00061 143 3PX 0.00176 -0.00389 -0.00121 0.00681 0.00253 144 3PY 0.00585 -0.00257 0.00444 0.00000 0.00933 145 3PZ 0.00315 -0.00282 0.00269 0.00544 0.00855 146 4XX 0.00035 -0.00186 -0.00104 0.00064 0.00132 147 4YY 0.00169 0.00645 0.00193 -0.00104 0.00255 148 4ZZ 0.00013 -0.00143 0.00084 0.00001 -0.00133 149 4XY 0.00141 0.00075 0.00046 0.00100 0.00092 150 4XZ 0.00000 0.00009 -0.00004 0.00059 0.00021 151 4YZ -0.00002 0.00093 0.00085 0.00096 0.00104 152 18 C 1S 0.00000 -0.00001 0.00001 0.00008 0.00000 153 2S 0.00000 -0.00016 -0.00040 -0.00234 -0.00007 154 2PX 0.00000 -0.00096 0.00009 -0.00129 0.00007 155 2PY -0.00003 0.00106 -0.00207 -0.00413 -0.00055 156 2PZ 0.00000 -0.00033 -0.00005 -0.00019 -0.00010 157 3S -0.00014 0.00962 -0.00112 -0.01538 -0.00064 158 3PX 0.00012 -0.00336 0.00031 0.00222 0.00045 159 3PY -0.00032 0.00913 -0.00489 -0.01312 -0.00128 160 3PZ 0.00009 -0.00044 0.00055 0.00046 0.00029 161 4XX 0.00000 -0.00008 0.00000 -0.00012 0.00001 162 4YY 0.00000 0.00010 0.00004 0.00014 0.00001 163 4ZZ 0.00000 0.00004 0.00003 0.00004 -0.00001 164 4XY 0.00000 -0.00004 0.00013 0.00012 0.00001 165 4XZ 0.00000 0.00000 -0.00001 -0.00001 0.00002 166 4YZ 0.00000 0.00000 0.00003 0.00002 -0.00002 167 19 H 1S -0.00024 -0.00261 0.00087 -0.00001 -0.00506 168 2S -0.00550 -0.01094 0.00396 0.00002 -0.02122 169 20 H 1S -0.00028 -0.00163 0.00051 -0.00043 -0.00665 170 2S -0.00771 -0.00257 0.00347 -0.00319 -0.03076 171 21 H 1S 0.00002 -0.00211 -0.00432 -0.00042 0.00056 172 2S 0.00065 -0.00475 -0.01643 -0.00340 0.00293 173 22 H 1S 0.00000 0.00002 0.00002 0.00004 0.00000 174 2S -0.00001 0.00041 0.00047 0.00124 -0.00012 175 23 O 1S 0.00000 -0.00002 0.00000 0.00003 0.00000 176 2S 0.00000 0.00040 0.00000 -0.00077 0.00000 177 2PX 0.00000 0.00000 -0.00018 0.00000 0.00000 178 2PY 0.00000 -0.00123 0.00000 -0.00636 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 180 3S 0.00000 0.00680 0.00000 -0.00601 0.00000 181 3PX 0.00000 0.00000 -0.00156 0.00000 0.00000 182 3PY 0.00000 -0.00601 0.00000 -0.02523 0.00000 183 3PZ 0.00001 0.00000 0.00000 0.00000 0.00039 184 4XX 0.00000 -0.00003 0.00000 -0.00010 0.00000 185 4YY 0.00000 -0.00031 0.00000 0.00008 0.00000 186 4ZZ 0.00000 0.00002 0.00000 -0.00002 0.00000 187 4XY 0.00000 0.00000 -0.00004 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00003 131 132 133 134 135 131 4XX 0.00111 132 4YY -0.00010 0.00279 133 4ZZ -0.00001 -0.00003 0.00070 134 4XY 0.00000 0.00000 0.00000 0.00149 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00051 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 -0.00017 0.00000 -0.00007 -0.00001 138 2S -0.00011 0.00283 -0.00001 0.00073 0.00012 139 2PX -0.00013 0.00197 0.00005 0.00002 0.00001 140 2PY -0.00046 0.00172 -0.00002 0.00023 0.00011 141 2PZ 0.00003 0.00158 -0.00003 0.00034 0.00004 142 3S 0.00003 0.00292 0.00055 0.00026 0.00003 143 3PX -0.00044 0.00084 0.00017 0.00013 0.00006 144 3PY -0.00032 0.00007 0.00041 0.00004 -0.00001 145 3PZ -0.00013 0.00072 -0.00017 0.00008 0.00003 146 4XX 0.00004 0.00001 -0.00003 0.00000 0.00000 147 4YY -0.00013 -0.00007 -0.00005 0.00010 -0.00004 148 4ZZ -0.00003 0.00001 0.00002 -0.00001 0.00000 149 4XY 0.00000 0.00013 -0.00003 -0.00001 0.00000 150 4XZ 0.00000 0.00014 0.00000 0.00000 0.00000 151 4YZ -0.00004 0.00016 0.00000 0.00005 -0.00001 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00001 0.00000 0.00001 0.00000 154 2PX 0.00000 -0.00001 0.00000 0.00001 0.00000 155 2PY -0.00003 -0.00005 -0.00001 0.00009 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00001 -0.00046 -0.00007 -0.00001 0.00000 158 3PX 0.00002 0.00007 0.00002 0.00003 0.00000 159 3PY -0.00025 -0.00057 -0.00011 0.00006 0.00000 160 3PZ 0.00005 0.00003 -0.00001 0.00002 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00002 0.00000 0.00007 0.00000 0.00009 168 2S 0.00001 0.00001 0.00059 0.00000 0.00013 169 20 H 1S -0.00001 0.00000 0.00007 0.00000 0.00002 170 2S -0.00029 -0.00015 0.00059 0.00001 0.00008 171 21 H 1S 0.00013 0.00000 -0.00001 0.00004 0.00000 172 2S 0.00094 -0.00031 -0.00021 -0.00002 -0.00001 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00001 0.00002 -0.00001 0.00000 -0.00001 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S -0.00003 -0.00031 0.00002 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 -0.00004 0.00000 182 3PY -0.00010 0.00008 -0.00002 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00003 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 140 136 4YZ 0.00133 137 17 C 1S -0.00008 2.04972 138 2S 0.00085 -0.01420 0.34268 139 2PX 0.00059 0.00000 0.00000 0.41916 140 2PY 0.00083 0.00000 0.00000 0.00000 0.29689 141 2PZ 0.00008 0.00000 0.00000 0.00000 0.00000 142 3S 0.00027 -0.02726 0.20711 0.00000 0.00000 143 3PX 0.00011 0.00000 0.00000 0.08617 0.00000 144 3PY 0.00005 0.00000 0.00000 0.00000 0.04079 145 3PZ 0.00028 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00001 -0.00139 0.00004 0.00000 0.00000 147 4YY 0.00010 -0.00104 -0.00730 0.00000 0.00000 148 4ZZ 0.00001 -0.00138 -0.00064 0.00000 0.00000 149 4XY 0.00012 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 -0.00011 -0.00038 -0.00003 154 2PX 0.00001 0.00000 -0.00026 -0.00067 -0.00042 155 2PY 0.00002 0.00000 -0.00018 -0.00019 0.00002 156 2PZ 0.00000 0.00000 -0.00007 -0.00024 -0.00015 157 3S 0.00001 0.00006 -0.00069 -0.00343 0.00058 158 3PX 0.00002 0.00012 -0.00123 -0.00213 -0.00272 159 3PY 0.00003 0.00008 -0.00132 -0.00041 -0.00066 160 3PZ 0.00001 0.00002 0.00009 -0.00096 -0.00048 161 4XX 0.00000 0.00000 0.00000 0.00007 -0.00002 162 4YY 0.00000 0.00000 -0.00001 -0.00003 0.00000 163 4ZZ 0.00000 0.00000 0.00001 0.00003 0.00002 164 4XY 0.00000 0.00000 0.00003 0.00007 0.00001 165 4XZ 0.00000 0.00000 0.00000 0.00004 0.00000 166 4YZ 0.00000 0.00000 0.00001 0.00002 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00001 -0.00001 0.00022 0.00025 0.00020 169 20 H 1S 0.00002 -0.00187 0.03259 0.00158 0.00000 170 2S -0.00017 -0.00088 0.01357 0.00143 0.00000 171 21 H 1S 0.00000 -0.00188 0.03339 0.09340 0.00000 172 2S 0.00001 -0.00118 0.01769 0.05547 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S -0.00001 -0.00001 0.00022 0.00025 0.00020 175 23 O 1S 0.00000 0.00000 -0.00002 -0.00015 -0.00046 176 2S 0.00000 -0.00001 0.00037 0.00295 0.00891 177 2PX 0.00000 -0.00005 0.00266 0.00006 0.01071 178 2PY 0.00000 -0.00024 0.01332 0.01261 0.02409 179 2PZ 0.00000 -0.00005 0.00242 0.00215 0.01000 180 3S 0.00000 0.00085 -0.01462 0.00370 0.00831 181 3PX 0.00000 -0.00030 0.00290 -0.00311 0.00918 182 3PY 0.00000 -0.00315 0.03109 0.01636 0.01948 183 3PZ 0.00003 -0.00034 0.00342 0.00150 0.01151 184 4XX 0.00000 0.00000 -0.00011 -0.00013 -0.00046 185 4YY 0.00000 -0.00017 0.00283 0.00197 0.00172 186 4ZZ 0.00000 0.00000 -0.00001 0.00005 -0.00002 187 4XY 0.00000 -0.00007 0.00073 0.00002 0.00023 188 4XZ 0.00000 -0.00001 0.00012 0.00001 0.00011 189 4YZ 0.00000 -0.00008 0.00085 0.00059 0.00083 141 142 143 144 145 141 2PZ 0.42927 142 3S 0.00000 0.22567 143 3PX 0.00000 0.00000 0.06214 144 3PY 0.00000 0.00000 0.00000 0.03024 145 3PZ 0.07950 0.00000 0.00000 0.00000 0.05861 146 4XX 0.00000 0.00065 0.00000 0.00000 0.00000 147 4YY 0.00000 -0.00792 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00241 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00008 0.00026 0.00001 0.00007 153 2S -0.00012 -0.00069 -0.00303 -0.00024 -0.00098 154 2PX -0.00025 -0.00236 -0.00150 -0.00244 -0.00146 155 2PY -0.00011 -0.00148 -0.00116 0.00001 -0.00058 156 2PZ -0.00001 -0.00065 -0.00151 -0.00098 0.00000 157 3S -0.00112 0.00055 -0.00725 0.00053 -0.00292 158 3PX -0.00187 -0.00164 -0.00183 -0.00331 -0.00028 159 3PY -0.00016 -0.00340 -0.00088 0.00012 -0.00054 160 3PZ 0.00001 -0.00008 -0.00136 -0.00074 0.00008 161 4XX 0.00002 -0.00016 0.00000 -0.00035 0.00020 162 4YY -0.00001 -0.00013 -0.00024 0.00003 -0.00010 163 4ZZ 0.00001 0.00018 0.00039 0.00019 -0.00001 164 4XY 0.00004 0.00011 0.00010 -0.00005 0.00006 165 4XZ 0.00001 -0.00006 0.00008 -0.00002 -0.00001 166 4YZ 0.00000 0.00003 0.00003 -0.00002 0.00000 167 19 H 1S 0.00000 0.00015 0.00022 0.00022 0.00002 168 2S 0.00032 0.00125 0.00184 0.00136 0.00031 169 20 H 1S 0.09857 0.04386 0.00030 0.00000 0.04249 170 2S 0.06143 0.02775 0.00058 0.00000 0.02890 171 21 H 1S 0.00843 0.03715 0.04717 0.00000 0.00160 172 2S 0.00671 0.01807 0.03907 0.00000 0.00171 173 22 H 1S 0.00000 0.00015 0.00022 0.00022 0.00002 174 2S 0.00032 0.00125 0.00184 0.00136 0.00031 175 23 O 1S -0.00011 0.00105 0.00011 -0.00018 0.00004 176 2S 0.00213 -0.01596 -0.00134 0.00075 -0.00050 177 2PX 0.00209 0.00186 -0.00069 0.00431 0.00185 178 2PY 0.00993 0.01019 0.00452 0.00037 0.00351 179 2PZ -0.00035 0.00128 0.00176 0.00585 0.00314 180 3S 0.00244 -0.06155 -0.00389 -0.00257 -0.00283 181 3PX 0.00122 0.00160 -0.00121 0.00444 0.00269 182 3PY 0.01319 0.02324 0.00680 0.00000 0.00544 183 3PZ -0.00497 0.00061 0.00253 0.00933 0.00854 184 4XX 0.00003 0.00003 -0.00044 -0.00032 -0.00013 185 4YY 0.00158 0.00292 0.00084 0.00007 0.00072 186 4ZZ -0.00003 0.00055 0.00017 0.00041 -0.00017 187 4XY 0.00034 0.00026 0.00013 0.00004 0.00008 188 4XZ 0.00004 0.00003 0.00006 -0.00001 0.00003 189 4YZ 0.00007 0.00027 0.00011 0.00005 0.00028 146 147 148 149 150 146 4XX 0.00322 147 4YY -0.00038 0.00366 148 4ZZ -0.00052 -0.00056 0.00368 149 4XY 0.00000 0.00000 0.00000 0.00265 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00109 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00005 -0.00001 0.00000 0.00001 0.00000 154 2PX 0.00019 -0.00007 0.00002 0.00005 0.00005 155 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 156 2PZ 0.00007 -0.00002 0.00000 0.00001 0.00001 157 3S 0.00035 -0.00020 -0.00002 0.00005 -0.00007 158 3PX 0.00026 -0.00077 0.00070 -0.00013 0.00006 159 3PY 0.00000 0.00008 -0.00006 -0.00005 0.00001 160 3PZ 0.00044 -0.00014 -0.00007 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00001 0.00000 0.00001 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00001 0.00000 0.00000 0.00001 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00001 0.00002 -0.00006 0.00001 -0.00001 169 20 H 1S -0.00135 -0.00155 0.00960 0.00000 0.00009 170 2S -0.00532 -0.00366 0.01072 0.00000 -0.00001 171 21 H 1S 0.00832 -0.00135 -0.00150 0.00000 0.00128 172 2S 0.00858 -0.00219 -0.00524 0.00000 0.00027 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00001 0.00002 -0.00006 0.00001 -0.00001 175 23 O 1S 0.00001 -0.00009 0.00001 -0.00005 -0.00001 176 2S -0.00033 0.00209 -0.00022 0.00109 0.00022 177 2PX 0.00000 0.00160 0.00015 -0.00009 0.00001 178 2PY 0.00015 -0.00055 -0.00004 0.00256 0.00095 179 2PZ 0.00035 0.00169 0.00013 0.00142 0.00000 180 3S -0.00186 0.00645 -0.00143 0.00075 0.00009 181 3PX -0.00104 0.00193 0.00084 0.00046 -0.00004 182 3PY 0.00064 -0.00104 0.00002 0.00100 0.00060 183 3PZ 0.00132 0.00255 -0.00134 0.00092 0.00021 184 4XX 0.00004 -0.00013 -0.00003 0.00000 0.00000 185 4YY 0.00001 -0.00007 0.00001 0.00013 0.00014 186 4ZZ -0.00003 -0.00005 0.00002 -0.00003 0.00000 187 4XY 0.00000 0.00010 -0.00001 -0.00001 0.00000 188 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 189 4YZ 0.00001 0.00010 0.00001 0.00012 0.00000 151 152 153 154 155 151 4YZ 0.00284 152 18 C 1S 0.00000 2.05238 153 2S 0.00000 -0.01289 0.32791 154 2PX -0.00001 0.00000 0.00000 0.33702 155 2PY 0.00000 0.00000 0.00000 0.00000 0.41023 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 -0.03549 0.23324 0.00000 0.00000 158 3PX -0.00001 0.00000 0.00000 0.05991 0.00000 159 3PY -0.00003 0.00000 0.00000 0.00000 0.09375 160 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00001 -0.00109 -0.00487 0.00000 0.00000 162 4YY 0.00000 -0.00115 -0.00453 0.00000 0.00000 163 4ZZ 0.00000 -0.00129 -0.00127 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 -0.00013 0.00000 -0.00035 168 2S -0.00001 0.00014 -0.00213 0.00002 -0.00526 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 -0.00005 0.00007 0.00004 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00014 0.00062 0.00002 173 22 H 1S 0.00000 -0.00183 0.03050 0.00032 0.01484 174 2S -0.00001 -0.00100 0.01208 -0.00025 0.00948 175 23 O 1S -0.00005 0.00000 -0.00005 -0.00053 -0.00003 176 2S 0.00113 -0.00001 0.00073 0.01023 0.00083 177 2PX 0.00133 -0.00024 0.01298 0.04075 0.00521 178 2PY 0.00234 -0.00003 0.00132 0.00504 -0.00023 179 2PZ -0.00002 -0.00003 0.00178 0.00738 0.00055 180 3S 0.00093 0.00072 -0.00596 0.01349 -0.00190 181 3PX 0.00085 -0.00260 0.02623 0.03801 0.00725 182 3PY 0.00096 -0.00047 0.00421 0.00893 -0.00322 183 3PZ 0.00104 -0.00028 0.00322 0.00689 0.00077 184 4XX -0.00004 -0.00017 0.00241 0.00074 0.00092 185 4YY 0.00016 0.00000 -0.00003 0.00052 0.00000 186 4ZZ 0.00000 0.00000 -0.00026 -0.00044 0.00013 187 4XY 0.00005 -0.00006 0.00073 0.00161 0.00046 188 4XZ -0.00001 -0.00006 0.00056 0.00056 0.00009 189 4YZ 0.00001 -0.00001 0.00009 0.00027 0.00010 156 157 158 159 160 156 2PZ 0.41200 157 3S 0.00000 0.33546 158 3PX 0.00000 0.00000 0.05702 159 3PY 0.00000 0.00000 0.00000 0.08168 160 3PZ 0.08640 0.00000 0.00000 0.00000 0.06335 161 4XX 0.00000 -0.00633 0.00000 0.00000 0.00000 162 4YY 0.00000 -0.00255 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00099 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S -0.00010 -0.00339 -0.00001 -0.00262 -0.00020 168 2S -0.00145 -0.01081 0.00006 -0.00755 -0.00141 169 20 H 1S 0.00000 0.00006 0.00051 -0.00007 -0.00022 170 2S 0.00007 -0.00073 0.00343 -0.00002 -0.00175 171 21 H 1S 0.00000 0.00014 0.00011 -0.00002 0.00007 172 2S 0.00004 0.00118 0.00036 0.00013 0.00048 173 22 H 1S 0.08481 0.03998 0.00103 0.00667 0.04257 174 2S 0.05442 0.01803 0.00061 0.00685 0.03892 175 23 O 1S -0.00010 0.00146 0.00017 -0.00016 0.00024 176 2S 0.00192 -0.02191 -0.00377 0.00175 -0.00282 177 2PX 0.00869 0.01037 0.00384 0.00115 0.00448 178 2PY 0.00071 0.00272 0.00038 0.00522 0.00031 179 2PZ -0.00048 -0.00011 0.00938 0.00026 0.00198 180 3S 0.00350 -0.06800 -0.01179 0.00100 -0.00615 181 3PX 0.00943 0.01925 0.00153 0.00171 0.00640 182 3PY 0.00147 0.00740 0.00121 0.01162 0.00068 183 3PZ -0.00446 -0.00148 0.01561 0.00049 0.00438 184 4XX 0.00099 0.00264 -0.00021 0.00040 0.00053 185 4YY 0.00007 0.00059 0.00051 -0.00016 0.00016 186 4ZZ 0.00001 -0.00005 0.00016 0.00016 -0.00022 187 4XY 0.00038 0.00032 0.00006 0.00047 0.00007 188 4XZ 0.00035 0.00015 0.00005 0.00001 0.00036 189 4YZ 0.00000 0.00002 0.00012 0.00005 0.00003 161 162 163 164 165 161 4XX 0.00341 162 4YY -0.00030 0.00183 163 4ZZ -0.00046 -0.00012 0.00220 164 4XY 0.00000 0.00000 0.00000 0.00133 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00187 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 168 2S 0.00023 -0.00028 0.00011 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00009 0.00000 -0.00011 -0.00001 -0.00009 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S -0.00005 0.00000 0.00001 -0.00001 0.00002 173 22 H 1S -0.00151 -0.00094 0.00627 0.00003 0.00014 174 2S -0.00416 -0.00156 0.00682 0.00000 0.00005 175 23 O 1S -0.00010 0.00000 0.00001 -0.00004 -0.00004 176 2S 0.00249 -0.00010 -0.00021 0.00075 0.00077 177 2PX 0.00152 -0.00050 -0.00007 0.00102 0.00299 178 2PY 0.00113 0.00014 -0.00001 0.00064 0.00024 179 2PZ 0.00286 -0.00010 0.00017 0.00024 0.00026 180 3S 0.00445 0.00027 -0.00138 0.00104 0.00073 181 3PX 0.00105 -0.00194 0.00058 0.00038 0.00152 182 3PY 0.00178 -0.00035 -0.00012 0.00134 0.00018 183 3PZ 0.00414 -0.00042 -0.00081 0.00009 0.00162 184 4XX 0.00000 -0.00006 0.00001 0.00005 0.00008 185 4YY 0.00012 -0.00003 0.00000 0.00003 0.00001 186 4ZZ -0.00011 0.00000 0.00002 0.00000 0.00001 187 4XY 0.00006 0.00001 -0.00003 -0.00002 0.00011 188 4XZ 0.00007 -0.00002 0.00000 0.00002 0.00000 189 4YZ 0.00008 0.00000 0.00000 -0.00001 0.00002 166 167 168 169 170 166 4YZ 0.00102 167 19 H 1S 0.00005 0.22177 168 2S 0.00027 0.11748 0.17058 169 20 H 1S 0.00000 0.00000 -0.00001 0.22463 170 2S 0.00000 -0.00001 -0.00050 0.12338 0.20222 171 21 H 1S 0.00000 0.00000 0.00001 -0.00073 -0.01242 172 2S 0.00000 0.00000 0.00025 -0.01212 -0.04459 173 22 H 1S 0.00212 -0.00002 -0.00097 0.00000 -0.00001 174 2S 0.00043 -0.00097 -0.00360 -0.00001 -0.00050 175 23 O 1S -0.00001 0.00000 0.00000 0.00000 0.00002 176 2S 0.00011 0.00000 0.00003 -0.00004 -0.00027 177 2PX 0.00024 0.00000 0.00007 0.00001 0.00070 178 2PY 0.00010 0.00000 0.00015 -0.00003 -0.00097 179 2PZ 0.00001 0.00000 -0.00001 -0.00028 -0.00771 180 3S 0.00018 0.00002 0.00041 -0.00163 -0.00257 181 3PX 0.00013 0.00002 0.00047 0.00051 0.00347 182 3PY 0.00022 0.00004 0.00124 -0.00043 -0.00318 183 3PZ 0.00006 0.00000 -0.00012 -0.00665 -0.03076 184 4XX 0.00002 0.00000 0.00001 -0.00001 -0.00029 185 4YY 0.00000 0.00000 0.00002 0.00000 -0.00015 186 4ZZ 0.00000 0.00000 -0.00001 0.00007 0.00059 187 4XY -0.00001 0.00000 0.00000 0.00000 0.00001 188 4XZ 0.00001 0.00000 -0.00001 0.00002 0.00008 189 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00017 171 172 173 174 175 171 21 H 1S 0.22445 172 2S 0.11699 0.16893 173 22 H 1S 0.00000 0.00000 0.22177 174 2S 0.00001 0.00025 0.11748 0.17058 175 23 O 1S 0.00000 0.00008 0.00000 0.00014 2.07571 176 2S -0.00007 -0.00143 -0.00007 -0.00200 -0.04133 177 2PX -0.00021 -0.00449 -0.00001 0.00010 0.00000 178 2PY -0.00004 -0.00122 0.00000 -0.00001 0.00000 179 2PZ 0.00002 0.00065 -0.00024 -0.00550 0.00000 180 3S -0.00211 -0.00475 -0.00261 -0.01094 -0.04166 181 3PX -0.00432 -0.01643 0.00087 0.00396 0.00000 182 3PY -0.00042 -0.00340 -0.00001 0.00002 0.00000 183 3PZ 0.00056 0.00294 -0.00506 -0.02122 0.00000 184 4XX 0.00013 0.00094 0.00002 0.00001 -0.00055 185 4YY 0.00000 -0.00031 0.00000 0.00001 -0.00042 186 4ZZ -0.00001 -0.00021 0.00007 0.00059 -0.00041 187 4XY 0.00004 -0.00002 0.00000 0.00000 0.00000 188 4XZ 0.00000 -0.00001 0.00009 0.00013 0.00000 189 4YZ 0.00000 0.00001 0.00000 0.00001 0.00000 176 177 178 179 180 176 2S 0.49751 177 2PX 0.00000 0.59360 178 2PY 0.00000 0.00000 0.66306 179 2PZ 0.00000 0.00000 0.00000 0.77391 180 3S 0.45674 0.00000 0.00000 0.00000 0.77606 181 3PX 0.00000 0.17783 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21462 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.26390 0.00000 184 4XX -0.00029 0.00000 0.00000 0.00000 -0.00132 185 4YY -0.00473 0.00000 0.00000 0.00000 -0.01321 186 4ZZ -0.00505 0.00000 0.00000 0.00000 -0.00727 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.22231 182 3PY 0.00000 0.27958 183 3PZ 0.00000 0.00000 0.36454 184 4XX 0.00000 0.00000 0.00000 0.00111 185 4YY 0.00000 0.00000 0.00000 -0.00010 0.00279 186 4ZZ 0.00000 0.00000 0.00000 -0.00001 -0.00003 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00070 187 4XY 0.00000 0.00149 188 4XZ 0.00000 0.00000 0.00051 189 4YZ 0.00000 0.00000 0.00000 0.00133 Gross orbital populations: 1 1 1 C 1S 1.99291 2 2S 0.68139 3 2PX 0.68370 4 2PY 0.72317 5 2PZ 0.69257 6 3S 0.58887 7 3PX 0.23186 8 3PY 0.29443 9 3PZ 0.23490 10 4XX -0.00571 11 4YY 0.01097 12 4ZZ -0.00379 13 4XY 0.00546 14 4XZ 0.01077 15 4YZ 0.00647 16 2 C 1S 1.99210 17 2S 0.70555 18 2PX 0.57244 19 2PY 0.76838 20 2PZ 0.71952 21 3S 0.52502 22 3PX 0.42258 23 3PY 0.19650 24 3PZ 0.20268 25 4XX -0.02404 26 4YY 0.00293 27 4ZZ 0.00778 28 4XY 0.00574 29 4XZ 0.00254 30 4YZ 0.01428 31 3 C 1S 1.99210 32 2S 0.70555 33 2PX 0.57244 34 2PY 0.76837 35 2PZ 0.71953 36 3S 0.52502 37 3PX 0.42258 38 3PY 0.19649 39 3PZ 0.20268 40 4XX -0.02404 41 4YY 0.00293 42 4ZZ 0.00779 43 4XY 0.00574 44 4XZ 0.00253 45 4YZ 0.01428 46 4 C 1S 1.99291 47 2S 0.68139 48 2PX 0.68370 49 2PY 0.72317 50 2PZ 0.69257 51 3S 0.58887 52 3PX 0.23186 53 3PY 0.29443 54 3PZ 0.23489 55 4XX -0.00571 56 4YY 0.01097 57 4ZZ -0.00379 58 4XY 0.00546 59 4XZ 0.01077 60 4YZ 0.00647 61 5 C 1S 1.99223 62 2S 0.68010 63 2PX 0.69711 64 2PY 0.68298 65 2PZ 0.71298 66 3S 0.59657 67 3PX 0.29642 68 3PY 0.27492 69 3PZ 0.31777 70 4XX 0.00155 71 4YY -0.00242 72 4ZZ 0.00533 73 4XY 0.00709 74 4XZ 0.00687 75 4YZ 0.00696 76 6 C 1S 1.99223 77 2S 0.68010 78 2PX 0.69711 79 2PY 0.68298 80 2PZ 0.71298 81 3S 0.59657 82 3PX 0.29642 83 3PY 0.27492 84 3PZ 0.31778 85 4XX 0.00155 86 4YY -0.00242 87 4ZZ 0.00533 88 4XY 0.00710 89 4XZ 0.00686 90 4YZ 0.00695 91 7 H 1S 0.53453 92 2S 0.33361 93 8 H 1S 0.53063 94 2S 0.33829 95 9 H 1S 0.53063 96 2S 0.33829 97 10 H 1S 0.53453 98 2S 0.33361 99 11 H 1S 0.53121 100 2S 0.33292 101 12 H 1S 0.53091 102 2S 0.32221 103 13 H 1S 0.53121 104 2S 0.33292 105 14 H 1S 0.53091 106 2S 0.32221 107 15 C 1S 1.99261 108 2S 0.69756 109 2PX 0.60436 110 2PY 0.70765 111 2PZ 0.71345 112 3S 0.48199 113 3PX 0.13256 114 3PY 0.23492 115 3PZ 0.25929 116 4XX 0.00637 117 4YY -0.00086 118 4ZZ 0.00668 119 4XY 0.01077 120 4XZ 0.01509 121 4YZ 0.00783 122 16 O 1S 1.99232 123 2S 0.89334 124 2PX 0.87752 125 2PY 0.96181 126 2PZ 1.07856 127 3S 1.01987 128 3PX 0.47572 129 3PY 0.56537 130 3PZ 0.63505 131 4XX 0.00631 132 4YY -0.00268 133 4ZZ -0.01086 134 4XY 0.00775 135 4XZ 0.00335 136 4YZ 0.00529 137 17 C 1S 1.99195 138 2S 0.70945 139 2PX 0.71841 140 2PY 0.53872 141 2PZ 0.73216 142 3S 0.44131 143 3PX 0.23054 144 3PY 0.10518 145 3PZ 0.24302 146 4XX 0.01303 147 4YY 0.00460 148 4ZZ 0.01385 149 4XY 0.01904 150 4XZ 0.00722 151 4YZ 0.02012 152 18 C 1S 1.99261 153 2S 0.69756 154 2PX 0.60436 155 2PY 0.70763 156 2PZ 0.71347 157 3S 0.48199 158 3PX 0.13256 159 3PY 0.23490 160 3PZ 0.25930 161 4XX 0.00637 162 4YY -0.00086 163 4ZZ 0.00668 164 4XY 0.01078 165 4XZ 0.01509 166 4YZ 0.00783 167 19 H 1S 0.53916 168 2S 0.32744 169 20 H 1S 0.54247 170 2S 0.33106 171 21 H 1S 0.54209 172 2S 0.31911 173 22 H 1S 0.53916 174 2S 0.32744 175 23 O 1S 1.99232 176 2S 0.89334 177 2PX 0.87752 178 2PY 0.96184 179 2PZ 1.07853 180 3S 1.01987 181 3PX 0.47572 182 3PY 0.56539 183 3PZ 0.63502 184 4XX 0.00631 185 4YY -0.00268 186 4ZZ -0.01086 187 4XY 0.00775 188 4XZ 0.00335 189 4YZ 0.00529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.082384 0.360505 -0.045469 0.008009 -0.043914 0.327552 2 C 0.360505 4.941697 0.664726 -0.045469 -0.030771 -0.029883 3 C -0.045469 0.664726 4.941697 0.360505 -0.029883 -0.030771 4 C 0.008009 -0.045469 0.360505 5.082384 0.327552 -0.043914 5 C -0.043914 -0.030771 -0.029883 0.327552 5.111681 0.351543 6 C 0.327552 -0.029883 -0.030771 -0.043914 0.351543 5.111681 7 H 0.369219 -0.036686 0.006232 0.000148 0.005288 -0.036562 8 H -0.042708 0.367828 -0.047095 0.005446 -0.000116 0.003026 9 H 0.005446 -0.047095 0.367828 -0.042708 0.003026 -0.000116 10 H 0.000148 0.006232 -0.036686 0.369219 -0.036562 0.005288 11 H 0.001133 0.000968 0.005205 -0.036319 0.360620 -0.032473 12 H -0.025572 -0.004543 0.002201 0.001518 -0.030269 0.367223 13 H -0.036319 0.005205 0.000968 0.001133 -0.032473 0.360620 14 H 0.001518 0.002201 -0.004543 -0.025572 0.367223 -0.030269 15 C -0.048107 -0.028431 -0.026687 0.343219 -0.033794 -0.016249 16 O 0.000024 -0.000935 0.005344 -0.049861 0.002811 0.000215 17 C 0.000408 0.001171 0.001171 0.000408 -0.000047 -0.000047 18 C 0.343219 -0.026687 -0.028431 -0.048107 -0.016249 -0.033795 19 H 0.002838 0.000872 0.005960 -0.064674 0.000160 0.000491 20 H 0.002649 0.001422 0.001422 0.002649 -0.000086 -0.000086 21 H -0.000444 0.000368 0.000368 -0.000444 0.000014 0.000014 22 H -0.064674 0.005960 0.000872 0.002838 0.000491 0.000160 23 O -0.049862 0.005344 -0.000935 0.000024 0.000215 0.002811 7 8 9 10 11 12 1 C 0.369219 -0.042708 0.005446 0.000148 0.001133 -0.025572 2 C -0.036686 0.367828 -0.047095 0.006232 0.000968 -0.004543 3 C 0.006232 -0.047095 0.367828 -0.036686 0.005205 0.002201 4 C 0.000148 0.005446 -0.042708 0.369219 -0.036319 0.001518 5 C 0.005288 -0.000116 0.003026 -0.036562 0.360620 -0.030269 6 C -0.036562 0.003026 -0.000116 0.005288 -0.032473 0.367223 7 H 0.606830 -0.005661 -0.000137 0.000001 -0.000157 -0.002562 8 H -0.005661 0.592201 -0.006758 -0.000137 0.000018 0.000506 9 H -0.000137 -0.006758 0.592201 -0.005661 -0.000170 -0.000009 10 H 0.000001 -0.000137 -0.005661 0.606830 -0.001858 -0.000133 11 H -0.000157 0.000018 -0.000170 -0.001858 0.605968 0.004279 12 H -0.002562 0.000506 -0.000009 -0.000133 0.004279 0.583397 13 H -0.001858 -0.000170 0.000018 -0.000157 -0.008683 -0.036783 14 H -0.000133 -0.000009 0.000506 -0.002562 -0.036783 -0.009863 15 C 0.005480 0.000063 0.002309 -0.037270 -0.005205 0.000220 16 O -0.000065 -0.000027 0.000132 0.000432 0.000069 0.000001 17 C -0.000365 -0.000082 -0.000082 -0.000365 -0.000008 0.000002 18 C -0.037270 0.002309 0.000063 0.005480 0.001435 0.003783 19 H -0.000193 0.000019 -0.000173 -0.003932 0.006535 0.000020 20 H 0.000090 0.000313 0.000313 0.000090 -0.000003 0.000001 21 H -0.000004 -0.000003 -0.000003 -0.000004 0.000000 0.000000 22 H -0.003932 -0.000173 0.000019 -0.000193 -0.000441 -0.000230 23 O 0.000432 0.000132 -0.000027 -0.000065 0.000001 -0.000061 13 14 15 16 17 18 1 C -0.036319 0.001518 -0.048107 0.000024 0.000408 0.343219 2 C 0.005205 0.002201 -0.028431 -0.000935 0.001171 -0.026687 3 C 0.000968 -0.004543 -0.026687 0.005344 0.001171 -0.028431 4 C 0.001133 -0.025572 0.343219 -0.049861 0.000408 -0.048107 5 C -0.032473 0.367223 -0.033794 0.002811 -0.000047 -0.016249 6 C 0.360620 -0.030269 -0.016249 0.000215 -0.000047 -0.033795 7 H -0.001858 -0.000133 0.005480 -0.000065 -0.000365 -0.037270 8 H -0.000170 -0.000009 0.000063 -0.000027 -0.000082 0.002309 9 H 0.000018 0.000506 0.002309 0.000132 -0.000082 0.000063 10 H -0.000157 -0.002562 -0.037270 0.000432 -0.000365 0.005480 11 H -0.008683 -0.036783 -0.005205 0.000069 -0.000008 0.001435 12 H -0.036783 -0.009863 0.000220 0.000001 0.000002 0.003783 13 H 0.605968 0.004279 0.001435 0.000001 -0.000008 -0.005205 14 H 0.004279 0.583397 0.003783 -0.000061 0.000002 0.000220 15 C 0.001435 0.003783 4.892628 0.246286 -0.059601 0.331143 16 O 0.000001 -0.000061 0.246286 8.247639 0.264797 -0.036360 17 C -0.000008 0.000002 -0.059601 0.264797 4.639604 -0.059601 18 C -0.005205 0.000220 0.331143 -0.036360 -0.059601 4.892628 19 H -0.000441 -0.000230 0.365725 -0.041649 0.006308 -0.034798 20 H -0.000003 0.000001 0.001235 -0.049626 0.358833 0.001235 21 H 0.000000 0.000000 0.003252 -0.034085 0.364983 0.003252 22 H 0.006535 0.000020 -0.034798 0.002296 0.006308 0.365725 23 O 0.000069 0.000001 -0.036360 -0.048661 0.264797 0.246286 19 20 21 22 23 1 C 0.002838 0.002649 -0.000444 -0.064674 -0.049862 2 C 0.000872 0.001422 0.000368 0.005960 0.005344 3 C 0.005960 0.001422 0.000368 0.000872 -0.000935 4 C -0.064674 0.002649 -0.000444 0.002838 0.000024 5 C 0.000160 -0.000086 0.000014 0.000491 0.000215 6 C 0.000491 -0.000086 0.000014 0.000160 0.002811 7 H -0.000193 0.000090 -0.000004 -0.003932 0.000432 8 H 0.000019 0.000313 -0.000003 -0.000173 0.000132 9 H -0.000173 0.000313 -0.000003 0.000019 -0.000027 10 H -0.003932 0.000090 -0.000004 -0.000193 -0.000065 11 H 0.006535 -0.000003 0.000000 -0.000441 0.000001 12 H 0.000020 0.000001 0.000000 -0.000230 -0.000061 13 H -0.000441 -0.000003 0.000000 0.006535 0.000069 14 H -0.000230 0.000001 0.000000 0.000020 0.000001 15 C 0.365725 0.001235 0.003252 -0.034798 -0.036360 16 O -0.041649 -0.049626 -0.034085 0.002296 -0.048661 17 C 0.006308 0.358833 0.364983 0.006308 0.264797 18 C -0.034798 0.001235 0.003252 0.365725 0.246286 19 H 0.627300 -0.000527 0.000260 -0.005568 0.002296 20 H -0.000527 0.673620 -0.069858 -0.000527 -0.049626 21 H 0.000260 -0.069858 0.627352 0.000260 -0.034085 22 H -0.005568 -0.000527 0.000260 0.627301 -0.041649 23 O 0.002296 -0.049626 -0.034085 -0.041649 8.247639 Mulliken charges: 1 1 C -0.147984 2 C -0.113997 3 C -0.113997 4 C -0.147984 5 C -0.276459 6 C -0.276459 7 H 0.131865 8 H 0.131078 9 H 0.131078 10 H 0.131865 11 H 0.135870 12 H 0.146875 13 H 0.135870 14 H 0.146875 15 C 0.129725 16 O -0.508717 17 C 0.211413 18 C 0.129725 19 H 0.133402 20 H 0.126466 21 H 0.138806 22 H 0.133402 23 O -0.508717 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016118 2 C 0.017080 3 C 0.017080 4 C -0.016118 5 C 0.006286 6 C 0.006286 15 C 0.263127 16 O -0.508717 17 C 0.476685 18 C 0.263127 23 O -0.508717 Electronic spatial extent (au): = 1343.1041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6755 Y= 0.0000 Z= 0.0879 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8815 YY= -66.7229 ZZ= -62.1811 XY= 0.0002 XZ= -1.9482 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9530 YY= -1.7944 ZZ= 2.7474 XY= 0.0002 XZ= -1.9482 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3686 YYY= -0.0005 ZZZ= -1.2807 XYY= 6.8160 XXY= -0.0004 XXZ= 3.2857 XZZ= -5.0466 YZZ= 0.0005 YYZ= 1.6146 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7056 YYYY= -445.6095 ZZZZ= -349.6696 XXXY= 0.0006 XXXZ= -5.3835 YYYX= -0.0003 YYYZ= -0.0067 ZZZX= 2.3617 ZZZY= -0.0041 XXYY= -250.0531 XXZZ= -222.8138 YYZZ= -128.5713 XXYZ= -0.0031 YYXZ= 0.8446 ZZXY= -0.0001 N-N= 6.749065904366D+02 E-N=-2.515053715108D+03 KE= 4.960199763985D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237543 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079003 2.271090 13 O -0.988642 2.734629 14 O -0.863258 1.364114 15 O -0.751948 1.611600 16 O -0.750885 1.498670 17 O -0.742102 1.487952 18 O -0.639410 1.697249 19 O -0.613844 1.655551 20 O -0.594222 1.496207 21 O -0.592836 1.385348 22 O -0.528678 1.004350 23 O -0.499175 1.573287 24 O -0.497108 1.188452 25 O -0.482779 1.455072 26 O -0.463443 1.149509 27 O -0.438168 1.470879 28 O -0.425411 1.185420 29 O -0.410119 1.247951 30 O -0.400080 1.349447 31 O -0.392427 1.552675 32 O -0.380534 1.272570 33 O -0.377141 1.418575 34 O -0.348714 1.567193 35 O -0.344940 1.574090 36 O -0.325571 2.237099 37 O -0.309059 1.459704 38 O -0.302317 1.580021 39 O -0.261941 1.612200 40 O -0.257652 2.138169 41 O -0.232181 1.732972 42 V 0.017470 1.384897 43 V 0.076171 0.907068 44 V 0.097385 1.288862 45 V 0.116761 0.925706 46 V 0.126804 1.647547 47 V 0.139418 1.036997 48 V 0.145294 1.227539 49 V 0.145501 1.326037 50 V 0.161939 1.279275 51 V 0.163583 1.437119 52 V 0.165199 1.462191 53 V 0.184129 1.231458 54 V 0.185445 1.244461 55 V 0.195132 1.330531 56 V 0.206792 1.720900 57 V 0.211610 1.642439 58 V 0.224738 1.678887 59 V 0.228396 1.345012 60 V 0.238405 2.262710 61 V 0.239834 1.342928 62 V 0.256817 1.671847 63 V 0.284357 1.908821 64 V 0.316901 2.134024 65 V 0.344927 1.940992 66 V 0.412314 2.084304 67 V 0.414580 2.306669 68 V 0.482693 1.591793 69 V 0.507010 2.120538 70 V 0.527164 1.955144 71 V 0.535600 1.884535 72 V 0.540798 2.627001 73 V 0.559943 2.117059 74 V 0.564685 2.336884 75 V 0.581442 1.864689 76 V 0.596313 2.428203 77 V 0.607635 2.275316 78 V 0.616797 2.488709 79 V 0.637086 2.072860 80 V 0.639006 2.727389 81 V 0.655241 2.555911 82 V 0.686248 2.595890 83 V 0.686549 2.258100 84 V 0.708335 2.306679 85 V 0.730288 2.110506 86 V 0.752588 2.250405 87 V 0.794190 2.417484 88 V 0.802982 2.483145 89 V 0.817738 2.356043 90 V 0.825674 2.815878 91 V 0.838850 2.570428 92 V 0.841881 2.706109 93 V 0.854249 2.520569 94 V 0.856024 2.398303 95 V 0.857284 2.699936 96 V 0.876615 2.743624 97 V 0.888611 2.396606 98 V 0.889500 2.818864 99 V 0.899358 2.612437 100 V 0.919023 2.545506 101 V 0.931548 2.697232 102 V 0.948393 2.792775 103 V 0.962358 2.762710 104 V 0.964049 2.503741 105 V 0.977223 2.597608 106 V 1.008643 2.595916 107 V 1.070069 2.655761 108 V 1.107316 2.604107 109 V 1.108402 2.749580 110 V 1.147202 2.600384 111 V 1.178598 2.470604 112 V 1.195584 2.769834 113 V 1.215935 2.252886 114 V 1.272006 2.385674 115 V 1.284792 2.421370 116 V 1.300879 2.671124 117 V 1.385274 2.960371 118 V 1.393040 2.854090 119 V 1.479627 2.625837 120 V 1.495971 2.645315 121 V 1.503248 2.698774 122 V 1.566464 2.836015 123 V 1.618788 2.806169 124 V 1.636165 2.820494 125 V 1.681342 2.894470 126 V 1.707063 3.007280 127 V 1.707863 2.953002 128 V 1.712531 3.023375 129 V 1.746573 3.099277 130 V 1.749884 3.004561 131 V 1.761733 3.038215 132 V 1.798944 3.075329 133 V 1.834617 3.160420 134 V 1.851492 3.053069 135 V 1.865302 3.147534 136 V 1.878027 3.566525 137 V 1.928308 3.416690 138 V 1.957435 3.268099 139 V 1.959292 3.421995 140 V 1.999322 3.447047 141 V 2.013071 3.952855 142 V 2.026601 3.614266 143 V 2.043206 3.410309 144 V 2.045762 3.629205 145 V 2.059921 3.704471 146 V 2.110503 3.472697 147 V 2.117961 3.452025 148 V 2.137189 3.626206 149 V 2.218588 3.817088 150 V 2.222344 3.630894 151 V 2.245368 3.718460 152 V 2.250939 3.954226 153 V 2.282063 3.635584 154 V 2.285166 3.656062 155 V 2.310644 3.676155 156 V 2.364173 3.797309 157 V 2.417373 3.754906 158 V 2.420580 3.906936 159 V 2.446787 3.920773 160 V 2.454274 3.866002 161 V 2.483783 3.936186 162 V 2.494378 3.967503 163 V 2.546862 4.033793 164 V 2.589886 4.107256 165 V 2.630359 4.334965 166 V 2.667283 4.166693 167 V 2.674615 4.225478 168 V 2.696778 4.184091 169 V 2.699858 4.172219 170 V 2.702998 4.205268 171 V 2.743157 4.380078 172 V 2.819705 4.336331 173 V 2.843540 4.520623 174 V 2.878589 4.677370 175 V 2.888331 4.567133 176 V 2.937282 4.677531 177 V 2.970389 4.504517 178 V 3.145815 5.105370 179 V 4.028667 10.807889 180 V 4.182260 10.211085 181 V 4.204133 10.679778 182 V 4.275298 10.184721 183 V 4.293750 10.399080 184 V 4.418462 10.691719 185 V 4.422059 10.511253 186 V 4.564749 10.565206 187 V 4.570099 10.684286 188 V 4.723817 11.154862 189 V 4.981174 11.893035 Total kinetic energy from orbitals= 4.960199763985D+02 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RB3LYP|6-31G(d)|C9H12O2|NA2615|14- Dec-2017|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,0.77441 16399,-1.294515172,0.1101132796|C,0.6753980524,-0.6694971328,1.4822429 273|C,0.6753108892,0.6692509875,1.4823949763|C,0.7742432828,1.29459357 35,0.1104073794|C,2.0771807872,0.778190937,-0.5683908515|C,2.077281787 9,-0.7777889821,-0.5685678748|H,0.7556719304,-2.3877675235,0.144137945 2|H,0.6098727158,-1.2779954769,2.3801544691|H,0.6097063625,1.277536793 2,2.3804447351|H,0.7553614958,2.3878357246,0.1446803201|H,2.1373135966 ,1.1688500391,-1.5921894021|H,2.9445244146,-1.1695408774,-0.0286095953 |H,2.1374648997,-1.1682072786,-1.592455325|H,2.9443723173,1.1699325384 ,-0.0283430498|C,-0.3976283281,0.7769629298,-0.7608890195|O,-1.6838659 764,1.1437483748,-0.2693561034|C,-2.3015768592,-0.0001794527,0.2855676 076|C,-0.3975277317,-0.7768389706,-0.7610648734|H,-0.3066561094,1.1879 834562,-1.7739627255|H,-2.2000743712,-0.0002959983,1.3806175597|H,-3.3 620341133,-0.0002168743,0.005728408|H,-0.3065035532,-1.18761829,-1.774 2317631|O,-1.6837171296,-1.1439023273,-0.2696130239||Version=EM64W-G09 RevD.01|State=1-A|HF=-500.5857096|RMSD=4.091e-009|RMSF=2.640e-005|Dipo le=0.6591731,0.0000392,0.0345834|Quadrupole=-0.7085392,-1.3341024,2.04 26417,0.0002038,-1.4484504,-0.0004726|PG=C01 [X(C9H12O2)]||@ The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown Job cpu time: 0 days 0 hours 9 minutes 56.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 11:01:06 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 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; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_Product_B3yLM_ENDO2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7744116399,-1.294515172,0.1101132796 C,0,0.6753980524,-0.6694971328,1.4822429273 C,0,0.6753108892,0.6692509875,1.4823949763 C,0,0.7742432828,1.2945935735,0.1104073794 C,0,2.0771807872,0.778190937,-0.5683908515 C,0,2.0772817879,-0.7777889821,-0.5685678748 H,0,0.7556719304,-2.3877675235,0.1441379452 H,0,0.6098727158,-1.2779954769,2.3801544691 H,0,0.6097063625,1.2775367932,2.3804447351 H,0,0.7553614958,2.3878357246,0.1446803201 H,0,2.1373135966,1.1688500391,-1.5921894021 H,0,2.9445244146,-1.1695408774,-0.0286095953 H,0,2.1374648997,-1.1682072786,-1.592455325 H,0,2.9443723173,1.1699325384,-0.0283430498 C,0,-0.3976283281,0.7769629298,-0.7608890195 O,0,-1.6838659764,1.1437483748,-0.2693561034 C,0,-2.3015768592,-0.0001794527,0.2855676076 C,0,-0.3975277317,-0.7768389706,-0.7610648734 H,0,-0.3066561094,1.1879834562,-1.7739627255 H,0,-2.2000743712,-0.0002959983,1.3806175597 H,0,-3.3620341133,-0.0002168743,0.005728408 H,0,-0.3065035532,-1.18761829,-1.7742317631 O,0,-1.6837171296,-1.1439023273,-0.2696130239 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0939 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.5493 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3387 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0867 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.511 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0867 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5573 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0939 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.5493 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.556 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0974 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0941 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0941 calculate D2E/DX2 analytically ! ! R16 R(6,13) 1.0974 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.425 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.5538 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.0971 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4135 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.0997 calculate D2E/DX2 analytically ! ! R22 R(17,21) 1.0968 calculate D2E/DX2 analytically ! ! R23 R(17,23) 1.4135 calculate D2E/DX2 analytically ! ! R24 R(18,22) 1.0971 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.425 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 108.2598 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 112.5824 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 108.8345 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 111.0691 calculate D2E/DX2 analytically ! ! A5 A(6,1,18) 106.0767 calculate D2E/DX2 analytically ! ! A6 A(7,1,18) 109.7826 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.4404 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 121.5122 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 124.0474 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 114.4404 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 124.0474 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 121.5122 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 108.2598 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 112.5824 calculate D2E/DX2 analytically ! ! A15 A(3,4,15) 108.8345 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 111.0691 calculate D2E/DX2 analytically ! ! A17 A(5,4,15) 106.0767 calculate D2E/DX2 analytically ! ! A18 A(10,4,15) 109.7826 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.3727 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 109.5385 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 109.2239 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 110.8462 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 110.98 calculate D2E/DX2 analytically ! ! A24 A(11,5,14) 106.8328 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 109.3727 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 109.224 calculate D2E/DX2 analytically ! ! A27 A(1,6,13) 109.5385 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 110.98 calculate D2E/DX2 analytically ! ! A29 A(5,6,13) 110.8462 calculate D2E/DX2 analytically ! ! A30 A(12,6,13) 106.8328 calculate D2E/DX2 analytically ! ! A31 A(4,15,16) 113.7505 calculate D2E/DX2 analytically ! ! A32 A(4,15,18) 109.5189 calculate D2E/DX2 analytically ! ! A33 A(4,15,19) 109.3554 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 104.9215 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 107.2745 calculate D2E/DX2 analytically ! ! A36 A(18,15,19) 111.9964 calculate D2E/DX2 analytically ! ! A37 A(15,16,17) 108.7576 calculate D2E/DX2 analytically ! ! A38 A(16,17,20) 110.5274 calculate D2E/DX2 analytically ! ! A39 A(16,17,21) 108.8078 calculate D2E/DX2 analytically ! ! A40 A(16,17,23) 108.0348 calculate D2E/DX2 analytically ! ! A41 A(20,17,21) 110.0783 calculate D2E/DX2 analytically ! ! A42 A(20,17,23) 110.5274 calculate D2E/DX2 analytically ! ! A43 A(21,17,23) 108.8078 calculate D2E/DX2 analytically ! ! A44 A(1,18,15) 109.5189 calculate D2E/DX2 analytically ! ! A45 A(1,18,22) 109.3555 calculate D2E/DX2 analytically ! ! A46 A(1,18,23) 113.7505 calculate D2E/DX2 analytically ! ! A47 A(15,18,22) 111.9964 calculate D2E/DX2 analytically ! ! A48 A(15,18,23) 104.9215 calculate D2E/DX2 analytically ! ! A49 A(22,18,23) 107.2745 calculate D2E/DX2 analytically ! ! A50 A(17,23,18) 108.7576 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 57.749 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -122.2997 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.0751 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.8762 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,3) -57.1265 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,8) 122.8248 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -54.7007 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 66.9376 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,13) -176.3722 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -178.7878 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,12) -57.1495 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,13) 59.5407 calculate D2E/DX2 analytically ! ! D13 D(18,1,6,5) 61.9709 calculate D2E/DX2 analytically ! ! D14 D(18,1,6,12) -176.3908 calculate D2E/DX2 analytically ! ! D15 D(18,1,6,13) -59.7006 calculate D2E/DX2 analytically ! ! D16 D(2,1,18,15) 54.2165 calculate D2E/DX2 analytically ! ! D17 D(2,1,18,22) 177.2901 calculate D2E/DX2 analytically ! ! D18 D(2,1,18,23) -62.8135 calculate D2E/DX2 analytically ! ! D19 D(6,1,18,15) -62.068 calculate D2E/DX2 analytically ! ! D20 D(6,1,18,22) 61.0056 calculate D2E/DX2 analytically ! ! D21 D(6,1,18,23) -179.098 calculate D2E/DX2 analytically ! ! D22 D(7,1,18,15) 177.8495 calculate D2E/DX2 analytically ! ! D23 D(7,1,18,22) -59.0769 calculate D2E/DX2 analytically ! ! D24 D(7,1,18,23) 60.8195 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,9) 179.9499 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) -179.9499 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,9) 0.0 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -57.749 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 179.0751 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,15) 57.1265 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) 122.2997 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) -0.8762 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,15) -122.8248 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 54.7008 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 176.3722 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,14) -66.9376 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) 178.7878 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -59.5407 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,14) 57.1495 calculate D2E/DX2 analytically ! ! D41 D(15,4,5,6) -61.9709 calculate D2E/DX2 analytically ! ! D42 D(15,4,5,11) 59.7006 calculate D2E/DX2 analytically ! ! D43 D(15,4,5,14) 176.3908 calculate D2E/DX2 analytically ! ! D44 D(3,4,15,16) 62.8136 calculate D2E/DX2 analytically ! ! D45 D(3,4,15,18) -54.2165 calculate D2E/DX2 analytically ! ! D46 D(3,4,15,19) -177.2901 calculate D2E/DX2 analytically ! ! D47 D(5,4,15,16) 179.0981 calculate D2E/DX2 analytically ! ! D48 D(5,4,15,18) 62.0681 calculate D2E/DX2 analytically ! ! D49 D(5,4,15,19) -61.0055 calculate D2E/DX2 analytically ! ! D50 D(10,4,15,16) -60.8194 calculate D2E/DX2 analytically ! ! D51 D(10,4,15,18) -177.8494 calculate D2E/DX2 analytically ! ! D52 D(10,4,15,19) 59.077 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,12) -120.5731 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,13) 120.8796 calculate D2E/DX2 analytically ! ! D56 D(11,5,6,1) -120.8797 calculate D2E/DX2 analytically ! ! D57 D(11,5,6,12) 118.5472 calculate D2E/DX2 analytically ! ! D58 D(11,5,6,13) 0.0 calculate D2E/DX2 analytically ! ! D59 D(14,5,6,1) 120.5731 calculate D2E/DX2 analytically ! ! D60 D(14,5,6,12) 0.0 calculate D2E/DX2 analytically ! ! D61 D(14,5,6,13) -118.5473 calculate D2E/DX2 analytically ! ! D62 D(4,15,16,17) -106.8086 calculate D2E/DX2 analytically ! ! D63 D(18,15,16,17) 12.8631 calculate D2E/DX2 analytically ! ! D64 D(19,15,16,17) 132.1247 calculate D2E/DX2 analytically ! ! D65 D(4,15,18,1) -0.0001 calculate D2E/DX2 analytically ! ! D66 D(4,15,18,22) -121.496 calculate D2E/DX2 analytically ! ! D67 D(4,15,18,23) 122.4584 calculate D2E/DX2 analytically ! ! D68 D(16,15,18,1) -122.4586 calculate D2E/DX2 analytically ! ! D69 D(16,15,18,22) 116.0455 calculate D2E/DX2 analytically ! ! D70 D(16,15,18,23) -0.0001 calculate D2E/DX2 analytically ! ! D71 D(19,15,18,1) 121.4959 calculate D2E/DX2 analytically ! ! D72 D(19,15,18,22) -0.0001 calculate D2E/DX2 analytically ! ! D73 D(19,15,18,23) -116.0456 calculate D2E/DX2 analytically ! ! D74 D(15,16,17,20) 99.5665 calculate D2E/DX2 analytically ! ! D75 D(15,16,17,21) -139.4507 calculate D2E/DX2 analytically ! ! D76 D(15,16,17,23) -21.477 calculate D2E/DX2 analytically ! ! D77 D(16,17,23,18) 21.4769 calculate D2E/DX2 analytically ! ! D78 D(20,17,23,18) -99.5666 calculate D2E/DX2 analytically ! ! D79 D(21,17,23,18) 139.4506 calculate D2E/DX2 analytically ! ! D80 D(1,18,23,17) 106.8087 calculate D2E/DX2 analytically ! ! D81 D(15,18,23,17) -12.8629 calculate D2E/DX2 analytically ! ! D82 D(22,18,23,17) -132.1246 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.774412 -1.294515 0.110113 2 6 0 0.675398 -0.669497 1.482243 3 6 0 0.675311 0.669251 1.482395 4 6 0 0.774243 1.294594 0.110407 5 6 0 2.077181 0.778191 -0.568391 6 6 0 2.077282 -0.777789 -0.568568 7 1 0 0.755672 -2.387768 0.144138 8 1 0 0.609873 -1.277995 2.380154 9 1 0 0.609706 1.277537 2.380445 10 1 0 0.755361 2.387836 0.144680 11 1 0 2.137314 1.168850 -1.592189 12 1 0 2.944524 -1.169541 -0.028610 13 1 0 2.137465 -1.168207 -1.592455 14 1 0 2.944372 1.169933 -0.028343 15 6 0 -0.397628 0.776963 -0.760889 16 8 0 -1.683866 1.143748 -0.269356 17 6 0 -2.301577 -0.000179 0.285568 18 6 0 -0.397528 -0.776839 -0.761065 19 1 0 -0.306656 1.187983 -1.773963 20 1 0 -2.200074 -0.000296 1.380618 21 1 0 -3.362034 -0.000217 0.005728 22 1 0 -0.306504 -1.187618 -1.774232 23 8 0 -1.683717 -1.143902 -0.269613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511023 0.000000 3 C 2.397781 1.338748 0.000000 4 C 2.589109 2.397781 1.511023 0.000000 5 C 2.540411 2.875047 2.486530 1.557268 0.000000 6 C 1.557268 2.486530 2.875047 2.540411 1.555980 7 H 1.093942 2.179317 3.338076 3.682562 3.503909 8 H 2.276056 1.086650 2.145233 3.434674 3.882630 9 H 3.434674 2.145233 1.086650 2.276056 3.331435 10 H 3.682562 3.338076 2.179317 1.093942 2.201507 11 H 3.289909 3.868960 3.440948 2.184630 1.097449 12 H 2.178130 2.771580 3.288407 3.286549 2.199388 13 H 2.184630 3.440948 3.868960 3.289909 2.200184 14 H 3.286549 3.288406 2.771579 2.178130 1.094136 15 C 2.534432 2.876677 2.489001 1.549317 2.482285 16 O 3.483139 3.452837 2.976490 2.491842 3.790584 17 C 3.341825 3.277560 3.277559 3.341824 4.528645 18 C 1.549317 2.489000 2.876677 2.534432 2.929065 19 H 3.298674 3.875247 3.440524 2.174985 2.702594 20 H 3.483784 2.954065 2.954064 3.483782 4.764408 21 H 4.335469 4.350734 4.350734 4.335468 5.524544 22 H 2.174985 3.440524 3.875247 3.298675 3.316686 23 O 2.491841 2.976489 3.452835 3.483138 4.234154 6 7 8 9 10 6 C 0.000000 7 H 2.201507 0.000000 8 H 3.331435 2.500524 0.000000 9 H 3.882630 4.296141 2.555532 0.000000 10 H 3.503909 4.775603 4.296141 2.500524 0.000000 11 H 2.200184 4.192051 4.909139 4.257607 2.532278 12 H 1.094136 2.510975 3.356264 4.152482 4.180597 13 H 1.097449 2.532279 4.257607 4.909139 4.192051 14 H 2.199388 4.180597 4.152481 3.356263 2.510975 15 C 2.929065 3.487792 3.886395 3.336656 2.178153 16 O 4.234155 4.312068 4.259811 3.507110 2.769298 17 C 4.528645 3.881668 3.807446 3.807445 3.881667 18 C 2.482285 2.178153 3.336656 3.886395 3.487792 19 H 3.316685 4.194478 4.917089 4.255213 2.499744 20 H 4.764409 3.995665 3.244594 3.244592 3.995662 21 H 5.524545 4.761834 4.800694 4.800693 4.761833 22 H 2.702595 2.499743 4.255213 4.917089 4.194479 23 O 3.790584 2.769298 3.507108 4.259808 4.312066 11 12 13 14 15 11 H 0.000000 12 H 2.926507 0.000000 13 H 2.337057 1.759818 0.000000 14 H 1.759818 2.339473 2.926507 0.000000 15 C 2.696399 3.936381 3.301801 3.443838 0.000000 16 O 4.043752 5.179890 4.658143 4.634583 1.424971 17 C 4.959471 5.384022 4.959471 5.384021 2.307389 18 C 3.301802 3.443838 2.696399 3.936381 1.553802 19 H 2.450795 4.378853 3.399751 3.690081 1.097056 20 H 5.386782 5.460765 5.386783 5.460763 2.904995 21 H 5.844902 6.414139 5.844902 6.414138 3.159021 22 H 3.399754 3.690082 2.450796 4.378855 2.212407 23 O 4.658144 4.634583 4.043753 5.179889 2.363282 16 17 18 19 20 16 O 0.000000 17 C 1.413534 0.000000 18 C 2.363281 2.307389 0.000000 19 H 2.040222 3.103724 2.212407 0.000000 20 H 2.073095 1.099744 2.904995 3.866318 0.000000 21 H 2.049531 1.096759 3.159021 3.730208 1.800131 22 H 3.097910 3.103724 1.097056 2.375602 3.866319 23 O 2.287651 1.413534 1.424971 3.097912 2.073095 21 22 23 21 H 0.000000 22 H 3.730207 0.000000 23 O 2.049531 2.040222 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731390 -1.294567 0.107612 2 6 0 0.632417 -0.669542 1.479742 3 6 0 0.632416 0.669206 1.479894 4 6 0 0.731389 1.294542 0.107906 5 6 0 2.034293 0.778055 -0.570892 6 6 0 2.034293 -0.777925 -0.571069 7 1 0 0.712580 -2.387818 0.141637 8 1 0 0.566852 -1.278036 2.377653 9 1 0 0.566851 1.277496 2.377944 10 1 0 0.712578 2.387786 0.142179 11 1 0 2.094451 1.168711 -1.594691 12 1 0 2.901511 -1.169733 -0.031111 13 1 0 2.094451 -1.168347 -1.594957 14 1 0 2.901510 1.169741 -0.030844 15 6 0 -0.440516 0.776987 -0.763390 16 8 0 -1.726730 1.143856 -0.271857 17 6 0 -2.344515 -0.000032 0.283066 18 6 0 -0.440516 -0.776815 -0.763566 19 1 0 -0.349517 1.188002 -1.776464 20 1 0 -2.243012 -0.000155 1.378116 21 1 0 -3.404972 -0.000001 0.003227 22 1 0 -0.349518 -1.187600 -1.776733 23 8 0 -1.726729 -1.143795 -0.272114 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406887 1.1622965 1.0592403 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.382126684329 -2.446376283195 0.203357325365 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.382126684329 -2.446376283195 0.203357325365 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.382126684329 -2.446376283195 0.203357325365 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.382126684329 -2.446376283195 0.203357325365 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.195094487755 -1.265251265734 2.796306578226 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 1.195094487755 -1.265251265734 2.796306578226 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 1.195094487755 -1.265251265734 2.796306578226 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.195094487755 -1.265251265734 2.796306578226 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.195093346046 1.264616047921 2.796593909252 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 1.195093346046 1.264616047921 2.796593909252 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 1.195093346046 1.264616047921 2.796593909252 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.195093346046 1.264616047921 2.796593909252 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.382124881684 2.446330184311 0.203913093387 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.382124881684 2.446330184311 0.203913093387 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.382124881684 2.446330184311 0.203913093387 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.382124881684 2.446330184311 0.203913093387 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.844256832403 1.470311431774 -1.078829662596 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 3.844256832403 1.470311431774 -1.078829662596 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 3.844256832403 1.470311431774 -1.078829662596 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.844256832403 1.470311431774 -1.078829662596 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 3.844257581019 -1.470064489711 -1.079164188027 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 3.844257581019 -1.470064489711 -1.079164188027 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 3.844257581019 -1.470064489711 -1.079164188027 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 3.844257581019 -1.470064489711 -1.079164188027 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 1.346580188299 -4.512321527671 0.267654624970 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 1.346580188299 -4.512321527671 0.267654624970 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 1.071195198727 -2.415138479891 4.493113483814 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 1.071195198727 -2.415138479891 4.493113483814 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.071193080143 2.414117644609 4.493662006975 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 1.071193080143 2.414117644609 4.493662006975 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 1.346577051637 4.512260749553 0.268679565148 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 1.346577051637 4.512260749553 0.268679565148 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.957939105460 2.208542797278 -3.013528538343 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 3.957939105460 2.208542797278 -3.013528538343 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 5.483060767279 -2.210474245012 -0.058790916696 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 5.483060767279 -2.210474245012 -0.058790916696 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.957939477320 -2.207855499214 -3.014031059810 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 3.957939477320 -2.207855499214 -3.014031059810 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 5.483059189933 2.210489815387 -0.058287218651 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 5.483059189933 2.210489815387 -0.058287218651 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -0.832454766950 1.468293215054 -1.442598481109 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -0.832454766950 1.468293215054 -1.442598481109 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -0.832454766950 1.468293215054 -1.442598481109 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -0.832454766950 1.468293215054 -1.442598481109 0.8000000000D+00 0.1000000000D+01 Atom O16 Shell 45 S 6 bf 122 - 122 -3.263046843873 2.161574411253 -0.513735884420 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 O16 Shell 46 SP 3 bf 123 - 126 -3.263046843873 2.161574411253 -0.513735884420 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 O16 Shell 47 SP 1 bf 127 - 130 -3.263046843873 2.161574411253 -0.513735884420 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 48 D 1 bf 131 - 136 -3.263046843873 2.161574411253 -0.513735884420 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -4.430491008295 -0.000060419971 0.534917954108 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -4.430491008295 -0.000060419971 0.534917954108 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -4.430491008295 -0.000060419971 0.534917954108 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -4.430491008295 -0.000060419971 0.534917954108 0.8000000000D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 -0.832454516175 -1.467966847484 -1.442930796773 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 C18 Shell 54 SP 3 bf 153 - 156 -0.832454516175 -1.467966847484 -1.442930796773 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 C18 Shell 55 SP 1 bf 157 - 160 -0.832454516175 -1.467966847484 -1.442930796773 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 -0.832454516175 -1.467966847484 -1.442930796773 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -0.660491968459 2.244998328036 -3.357030337957 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 -0.660491968459 2.244998328036 -3.357030337957 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -4.238679118888 -0.000293061252 2.604262465258 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -4.238679118888 -0.000293061252 2.604262465258 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 -6.434464794531 -0.000001566248 0.006098505482 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 -6.434464794531 -0.000001566248 0.006098505482 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 63 S 3 bf 173 - 173 -0.660493938166 -2.244238382257 -3.357538745208 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 64 S 1 bf 174 - 174 -0.660493938166 -2.244238382257 -3.357538745208 0.1612777588D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.263045077334 -2.161458912642 -0.514221393827 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.263045077334 -2.161458912642 -0.514221393827 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.263045077334 -2.161458912642 -0.514221393827 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.263045077334 -2.161458912642 -0.514221393827 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9065904366 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= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_Product_B3yLM_ENDO2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709596 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0092 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= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.34D-13 8.32D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.72D-16 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 399 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 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 -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09738 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23840 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56468 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70834 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21594 1.27201 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63616 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95744 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81970 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14582 4.02867 4.18226 4.20413 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S -0.00001 0.00001 0.00004 0.00138 0.00137 2 2S -0.00005 0.00006 0.00017 -0.00022 -0.00041 3 2PX 0.00004 -0.00005 0.00002 0.00008 -0.00020 4 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 5 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00029 6 3S -0.00011 -0.00001 -0.00110 0.00326 0.00560 7 3PX -0.00017 0.00030 0.00020 -0.00182 -0.00267 8 3PY 0.00005 -0.00017 -0.00067 0.00046 0.00144 9 3PZ 0.00006 -0.00027 -0.00051 -0.00050 -0.00020 10 4XX -0.00003 0.00000 0.00000 -0.00021 -0.00014 11 4YY -0.00003 0.00001 0.00001 -0.00011 -0.00020 12 4ZZ -0.00001 0.00002 0.00003 -0.00024 -0.00024 13 4XY -0.00002 0.00003 0.00004 -0.00002 -0.00007 14 4XZ 0.00002 0.00000 0.00003 -0.00006 -0.00006 15 4YZ 0.00000 -0.00001 -0.00003 0.00003 0.00002 16 2 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 17 2S 0.00000 -0.00006 -0.00010 -0.00028 -0.00057 18 2PX 0.00003 -0.00002 0.00006 0.00001 -0.00003 19 2PY 0.00000 -0.00004 -0.00003 -0.00007 0.00006 20 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 21 3S 0.00009 0.00025 0.00091 0.00003 0.00294 22 3PX -0.00003 -0.00003 -0.00005 0.00001 -0.00009 23 3PY 0.00002 0.00005 -0.00012 0.00040 0.00207 24 3PZ -0.00001 -0.00019 -0.00044 -0.00041 -0.00107 25 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00016 26 4YY -0.00003 0.00000 -0.00004 -0.00009 -0.00020 27 4ZZ -0.00002 0.00000 -0.00002 -0.00008 -0.00014 28 4XY -0.00002 0.00000 0.00001 -0.00006 -0.00009 29 4XZ -0.00001 0.00002 -0.00001 0.00008 0.00011 30 4YZ 0.00000 0.00001 0.00002 0.00003 -0.00007 31 3 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 32 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 33 2PX -0.00003 -0.00002 0.00006 0.00001 0.00003 34 2PY 0.00001 0.00004 0.00003 0.00007 0.00006 35 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 36 3S -0.00008 0.00025 0.00091 0.00003 -0.00294 37 3PX 0.00003 -0.00003 -0.00005 0.00001 0.00009 38 3PY 0.00002 -0.00005 0.00012 -0.00040 0.00207 39 3PZ 0.00001 -0.00019 -0.00044 -0.00041 0.00107 40 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 41 4YY 0.00003 0.00000 -0.00004 -0.00009 0.00020 42 4ZZ 0.00002 0.00000 -0.00002 -0.00008 0.00014 43 4XY -0.00002 0.00000 -0.00001 0.00006 -0.00009 44 4XZ 0.00001 0.00002 -0.00001 0.00008 -0.00011 45 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00007 46 4 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00137 47 2S 0.00005 0.00006 0.00017 -0.00022 0.00041 48 2PX -0.00004 -0.00005 0.00002 0.00008 0.00020 49 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 50 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 51 3S 0.00011 -0.00001 -0.00110 0.00326 -0.00560 52 3PX 0.00018 0.00030 0.00020 -0.00182 0.00267 53 3PY 0.00005 0.00016 0.00067 -0.00046 0.00144 54 3PZ -0.00006 -0.00027 -0.00051 -0.00050 0.00020 55 4XX 0.00003 0.00000 0.00000 -0.00021 0.00014 56 4YY 0.00003 0.00001 0.00001 -0.00011 0.00020 57 4ZZ 0.00001 0.00002 0.00003 -0.00024 0.00024 58 4XY -0.00002 -0.00003 -0.00004 0.00002 -0.00007 59 4XZ -0.00002 0.00000 0.00003 -0.00006 0.00006 60 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 61 5 C 1S 0.00002 0.00002 -0.00002 -0.00007 0.00008 62 2S 0.00011 0.00010 -0.00006 -0.00018 0.00024 63 2PX -0.00003 -0.00003 0.00001 0.00010 -0.00014 64 2PY 0.00001 -0.00002 0.00003 0.00002 0.00004 65 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00003 66 3S -0.00067 -0.00047 0.00016 0.00054 -0.00079 67 3PX 0.00045 0.00026 -0.00025 -0.00044 0.00097 68 3PY 0.00011 -0.00007 -0.00014 0.00009 -0.00025 69 3PZ 0.00013 0.00002 -0.00002 -0.00038 0.00078 70 4XX 0.00001 0.00001 0.00002 0.00001 0.00000 71 4YY 0.00003 0.00004 -0.00003 -0.00006 0.00009 72 4ZZ 0.00003 0.00005 -0.00001 -0.00006 0.00009 73 4XY 0.00000 0.00002 0.00001 -0.00002 -0.00004 74 4XZ 0.00001 0.00000 -0.00002 0.00003 -0.00005 75 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 76 6 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00008 77 2S -0.00011 0.00010 -0.00006 -0.00018 -0.00024 78 2PX 0.00003 -0.00003 0.00001 0.00010 0.00014 79 2PY 0.00001 0.00002 -0.00003 -0.00002 0.00004 80 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00003 81 3S 0.00066 -0.00048 0.00016 0.00054 0.00079 82 3PX -0.00045 0.00027 -0.00025 -0.00044 -0.00097 83 3PY 0.00012 0.00007 0.00014 -0.00009 -0.00025 84 3PZ -0.00013 0.00002 -0.00002 -0.00038 -0.00078 85 4XX -0.00001 0.00001 0.00002 0.00001 0.00000 86 4YY -0.00003 0.00004 -0.00003 -0.00006 -0.00009 87 4ZZ -0.00003 0.00005 -0.00001 -0.00006 -0.00009 88 4XY 0.00000 -0.00002 -0.00001 0.00002 -0.00004 89 4XZ -0.00001 0.00000 -0.00002 0.00003 0.00005 90 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 91 7 H 1S -0.00001 0.00001 0.00001 -0.00016 -0.00014 92 2S 0.00003 -0.00006 -0.00021 0.00006 -0.00002 93 8 H 1S 0.00000 0.00000 0.00000 0.00008 0.00008 94 2S -0.00002 0.00008 -0.00001 0.00025 0.00057 95 9 H 1S 0.00000 0.00000 0.00000 0.00008 -0.00008 96 2S 0.00002 0.00008 -0.00001 0.00025 -0.00057 97 10 H 1S 0.00001 0.00001 0.00001 -0.00016 0.00014 98 2S -0.00003 -0.00006 -0.00021 0.00006 0.00002 99 11 H 1S 0.00006 0.00004 -0.00003 -0.00005 0.00012 100 2S 0.00004 0.00003 0.00001 -0.00041 0.00053 101 12 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 102 2S 0.00014 -0.00006 0.00011 0.00041 0.00062 103 13 H 1S -0.00006 0.00004 -0.00003 -0.00005 -0.00012 104 2S -0.00004 0.00004 0.00001 -0.00041 -0.00053 105 14 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 106 2S -0.00015 -0.00006 0.00011 0.00041 -0.00062 107 15 C 1S 0.00001 -0.00001 -0.00018 0.70225 -0.70253 108 2S 0.00011 0.00017 -0.00039 0.03514 -0.03645 109 2PX -0.00026 -0.00020 -0.00002 -0.00041 0.00029 110 2PY 0.00009 0.00010 0.00016 -0.00008 -0.00005 111 2PZ 0.00011 0.00006 -0.00002 0.00038 -0.00042 112 3S -0.00158 -0.00119 0.00121 -0.01053 0.02515 113 3PX 0.00142 0.00073 -0.00080 -0.00035 0.00035 114 3PY -0.00030 -0.00041 -0.00052 -0.00067 -0.00479 115 3PZ -0.00047 -0.00007 0.00087 -0.00144 0.00404 116 4XX 0.00018 0.00011 0.00012 -0.00611 0.00583 117 4YY 0.00010 0.00000 -0.00007 -0.00643 0.00583 118 4ZZ 0.00004 0.00001 -0.00007 -0.00609 0.00574 119 4XY -0.00006 -0.00007 0.00004 -0.00006 -0.00001 120 4XZ -0.00005 -0.00004 -0.00014 -0.00009 0.00008 121 4YZ 0.00002 0.00004 -0.00001 -0.00010 -0.00002 122 16 O 1S 0.70577 0.69809 -0.00008 -0.00006 0.00017 123 2S 0.01824 0.01811 -0.00003 -0.00006 0.00059 124 2PX 0.00024 0.00023 0.00010 -0.00009 0.00006 125 2PY -0.00060 -0.00056 0.00002 -0.00001 -0.00003 126 2PZ 0.00006 0.00008 -0.00005 0.00006 0.00001 127 3S 0.00960 0.00936 0.00131 0.00086 -0.00504 128 3PX 0.00036 0.00022 -0.00064 0.00051 -0.00128 129 3PY -0.00022 -0.00040 0.00028 0.00047 0.00055 130 3PZ -0.00006 -0.00009 0.00027 -0.00028 -0.00009 131 4XX -0.00589 -0.00580 -0.00019 -0.00036 0.00057 132 4YY -0.00587 -0.00589 -0.00050 -0.00002 0.00045 133 4ZZ -0.00587 -0.00579 0.00001 -0.00012 0.00035 134 4XY -0.00001 0.00000 -0.00017 0.00009 -0.00012 135 4XZ 0.00000 0.00004 0.00016 0.00021 -0.00028 136 4YZ 0.00002 0.00002 0.00022 0.00000 0.00009 137 17 C 1S 0.00000 0.00002 0.99304 0.00006 0.00000 138 2S 0.00000 0.00040 0.04870 -0.00069 0.00000 139 2PX 0.00000 0.00019 0.00080 -0.00002 0.00000 140 2PY 0.00044 0.00000 0.00000 0.00000 0.00016 141 2PZ 0.00000 -0.00021 -0.00058 -0.00010 0.00000 142 3S -0.00002 -0.00295 -0.01382 0.00293 0.00000 143 3PX 0.00000 -0.00061 -0.00078 0.00182 0.00000 144 3PY -0.00122 0.00001 0.00000 0.00000 0.00006 145 3PZ 0.00000 0.00072 -0.00013 -0.00027 0.00000 146 4XX 0.00000 0.00009 -0.00874 0.00009 0.00000 147 4YY 0.00000 0.00037 -0.00872 -0.00003 0.00000 148 4ZZ 0.00000 0.00008 -0.00879 -0.00011 0.00000 149 4XY 0.00012 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 -0.00007 -0.00005 -0.00020 0.00000 151 4YZ -0.00015 0.00000 0.00000 0.00000 0.00004 152 18 C 1S -0.00001 -0.00001 -0.00018 0.70219 0.70259 153 2S -0.00011 0.00017 -0.00039 0.03513 0.03645 154 2PX 0.00026 -0.00021 -0.00002 -0.00041 -0.00029 155 2PY 0.00009 -0.00010 -0.00016 0.00008 -0.00005 156 2PZ -0.00011 0.00007 -0.00002 0.00038 0.00042 157 3S 0.00156 -0.00121 0.00121 -0.01053 -0.02515 158 3PX -0.00141 0.00075 -0.00080 -0.00035 -0.00035 159 3PY -0.00030 0.00041 0.00052 0.00067 -0.00479 160 3PZ 0.00047 -0.00007 0.00087 -0.00144 -0.00404 161 4XX -0.00018 0.00011 0.00012 -0.00611 -0.00583 162 4YY -0.00010 0.00000 -0.00007 -0.00643 -0.00583 163 4ZZ -0.00004 0.00001 -0.00007 -0.00609 -0.00574 164 4XY -0.00006 0.00007 -0.00004 0.00006 -0.00001 165 4XZ 0.00005 -0.00004 -0.00014 -0.00009 -0.00008 166 4YZ 0.00002 -0.00004 0.00001 0.00010 -0.00002 167 19 H 1S 0.00005 0.00008 0.00006 -0.00019 -0.00019 168 2S -0.00002 0.00011 0.00025 0.00155 -0.00120 169 20 H 1S 0.00000 0.00015 -0.00003 -0.00018 0.00000 170 2S 0.00000 -0.00004 0.00287 -0.00048 0.00000 171 21 H 1S 0.00000 0.00017 -0.00018 -0.00001 0.00000 172 2S 0.00000 0.00010 0.00232 0.00039 0.00000 173 22 H 1S -0.00005 0.00008 0.00006 -0.00019 0.00019 174 2S 0.00002 0.00010 0.00025 0.00155 0.00120 175 23 O 1S -0.69809 0.70577 -0.00008 -0.00006 -0.00017 176 2S -0.01804 0.01831 -0.00003 -0.00006 -0.00059 177 2PX -0.00024 0.00024 0.00010 -0.00009 -0.00006 178 2PY -0.00059 0.00056 -0.00002 0.00001 -0.00003 179 2PZ -0.00005 0.00008 -0.00005 0.00006 -0.00001 180 3S -0.00949 0.00947 0.00131 0.00086 0.00504 181 3PX -0.00035 0.00022 -0.00064 0.00051 0.00128 182 3PY -0.00022 0.00040 -0.00028 -0.00047 0.00055 183 3PZ 0.00006 -0.00009 0.00027 -0.00028 0.00009 184 4XX 0.00582 -0.00586 -0.00019 -0.00036 -0.00057 185 4YY 0.00581 -0.00595 -0.00050 -0.00002 -0.00045 186 4ZZ 0.00580 -0.00585 0.00001 -0.00012 -0.00035 187 4XY -0.00001 0.00000 0.00017 -0.00009 -0.00012 188 4XZ 0.00000 0.00004 0.00016 0.00021 0.00028 189 4YZ 0.00002 -0.00002 -0.00022 0.00000 0.00009 6 7 8 9 10 O O O O O Eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 1 1 C 1S -0.70224 0.70212 -0.01908 -0.01842 -0.00880 2 2S -0.03804 0.03555 -0.00108 -0.00107 -0.00038 3 2PX -0.00010 0.00001 -0.00007 0.00012 0.00002 4 2PY -0.00083 0.00022 -0.00002 0.00001 0.00002 5 2PZ 0.00007 0.00001 0.00001 -0.00014 -0.00007 6 3S 0.03051 -0.01482 0.00272 0.00370 0.00107 7 3PX -0.00069 0.00032 0.00118 0.00114 -0.00020 8 3PY 0.00993 -0.00123 0.00000 0.00030 -0.00001 9 3PZ -0.00008 0.00007 -0.00067 -0.00064 0.00118 10 4XX 0.00582 -0.00633 -0.00003 -0.00001 0.00000 11 4YY 0.00554 -0.00602 0.00011 0.00003 0.00012 12 4ZZ 0.00572 -0.00627 0.00000 0.00002 -0.00013 13 4XY -0.00005 0.00002 -0.00004 -0.00004 -0.00001 14 4XZ 0.00000 0.00000 0.00006 0.00008 0.00000 15 4YZ 0.00004 -0.00001 0.00001 0.00001 -0.00003 16 2 C 1S -0.00821 0.00867 -0.00103 -0.00086 0.70185 17 2S -0.00022 0.00022 -0.00037 -0.00048 0.03493 18 2PX -0.00003 0.00002 -0.00004 0.00000 -0.00006 19 2PY -0.00007 0.00000 -0.00009 0.00004 -0.00010 20 2PZ 0.00022 0.00001 0.00012 0.00015 -0.00031 21 3S -0.01109 0.00313 0.00051 0.00287 -0.00733 22 3PX -0.00047 0.00004 0.00010 0.00019 0.00012 23 3PY -0.00127 -0.00053 0.00035 0.00147 0.00031 24 3PZ 0.00658 -0.00145 -0.00061 -0.00139 0.00128 25 4XX 0.00013 -0.00021 -0.00010 -0.00010 -0.00666 26 4YY 0.00012 -0.00011 -0.00008 -0.00013 -0.00654 27 4ZZ 0.00009 -0.00021 -0.00008 -0.00007 -0.00656 28 4XY -0.00002 0.00002 0.00004 0.00005 0.00001 29 4XZ 0.00002 0.00000 -0.00007 -0.00008 -0.00004 30 4YZ 0.00011 -0.00017 0.00005 -0.00004 -0.00013 31 3 C 1S 0.00821 0.00867 -0.00103 0.00086 0.70187 32 2S 0.00022 0.00022 -0.00037 0.00048 0.03493 33 2PX 0.00003 0.00002 -0.00004 0.00000 -0.00006 34 2PY -0.00007 0.00000 0.00009 0.00004 0.00010 35 2PZ -0.00022 0.00001 0.00012 -0.00015 -0.00031 36 3S 0.01109 0.00312 0.00051 -0.00287 -0.00733 37 3PX 0.00047 0.00004 0.00010 -0.00019 0.00012 38 3PY -0.00127 0.00053 -0.00035 0.00147 -0.00031 39 3PZ -0.00658 -0.00145 -0.00061 0.00139 0.00128 40 4XX -0.00013 -0.00021 -0.00010 0.00010 -0.00666 41 4YY -0.00012 -0.00011 -0.00008 0.00013 -0.00654 42 4ZZ -0.00009 -0.00021 -0.00008 0.00007 -0.00656 43 4XY -0.00002 -0.00002 -0.00004 0.00005 -0.00001 44 4XZ -0.00002 0.00000 -0.00007 0.00008 -0.00004 45 4YZ 0.00011 0.00017 -0.00005 -0.00004 0.00013 46 4 C 1S 0.70265 0.70170 -0.01908 0.01842 -0.00880 47 2S 0.03806 0.03552 -0.00108 0.00107 -0.00038 48 2PX 0.00010 0.00001 -0.00007 -0.00012 0.00002 49 2PY -0.00083 -0.00022 0.00002 0.00001 -0.00002 50 2PZ -0.00007 0.00001 0.00001 0.00014 -0.00007 51 3S -0.03052 -0.01480 0.00272 -0.00370 0.00107 52 3PX 0.00069 0.00032 0.00118 -0.00114 -0.00020 53 3PY 0.00993 0.00123 0.00000 0.00030 0.00001 54 3PZ 0.00008 0.00007 -0.00067 0.00064 0.00118 55 4XX -0.00583 -0.00633 -0.00003 0.00001 0.00000 56 4YY -0.00555 -0.00602 0.00011 -0.00003 0.00012 57 4ZZ -0.00572 -0.00626 0.00000 -0.00002 -0.00013 58 4XY -0.00005 -0.00002 0.00004 -0.00004 0.00001 59 4XZ 0.00000 0.00000 0.00006 -0.00008 0.00000 60 4YZ 0.00004 0.00001 -0.00001 0.00001 0.00003 61 5 C 1S 0.01822 0.01892 0.70187 -0.70213 0.00065 62 2S 0.00034 0.00072 0.03528 -0.03603 -0.00030 63 2PX -0.00038 -0.00004 -0.00016 0.00020 0.00003 64 2PY -0.00008 0.00002 -0.00002 0.00005 0.00009 65 2PZ 0.00021 0.00002 0.00003 -0.00002 -0.00016 66 3S 0.01018 0.00309 -0.01008 0.01945 0.00094 67 3PX -0.00358 -0.00116 0.00088 -0.00172 -0.00041 68 3PY -0.00114 0.00043 -0.00092 -0.00303 -0.00012 69 3PZ 0.00154 0.00056 -0.00030 0.00047 0.00087 70 4XX -0.00020 -0.00036 -0.00638 0.00609 -0.00007 71 4YY -0.00026 -0.00029 -0.00664 0.00597 -0.00014 72 4ZZ -0.00022 -0.00032 -0.00628 0.00603 -0.00008 73 4XY 0.00013 0.00014 0.00007 0.00003 0.00000 74 4XZ 0.00000 0.00005 0.00008 -0.00008 -0.00009 75 4YZ -0.00008 -0.00008 -0.00002 -0.00002 0.00001 76 6 C 1S -0.01821 0.01893 0.70186 0.70213 0.00065 77 2S -0.00034 0.00072 0.03527 0.03603 -0.00030 78 2PX 0.00038 -0.00004 -0.00016 -0.00020 0.00003 79 2PY -0.00008 -0.00002 0.00002 0.00005 -0.00009 80 2PZ -0.00021 0.00002 0.00003 0.00002 -0.00016 81 3S -0.01018 0.00309 -0.01008 -0.01945 0.00094 82 3PX 0.00358 -0.00116 0.00088 0.00172 -0.00041 83 3PY -0.00114 -0.00043 0.00092 -0.00303 0.00012 84 3PZ -0.00154 0.00056 -0.00030 -0.00047 0.00087 85 4XX 0.00020 -0.00036 -0.00638 -0.00609 -0.00007 86 4YY 0.00026 -0.00029 -0.00664 -0.00597 -0.00014 87 4ZZ 0.00022 -0.00032 -0.00628 -0.00603 -0.00008 88 4XY 0.00013 -0.00014 -0.00007 0.00003 0.00000 89 4XZ 0.00000 0.00005 0.00008 0.00008 -0.00009 90 4YZ -0.00008 0.00008 0.00002 -0.00002 -0.00001 91 7 H 1S 0.00011 -0.00001 -0.00015 -0.00014 -0.00005 92 2S 0.00028 0.00187 -0.00012 -0.00029 -0.00010 93 8 H 1S -0.00006 -0.00014 0.00007 0.00007 -0.00038 94 2S -0.00131 0.00017 0.00026 0.00055 0.00112 95 9 H 1S 0.00006 -0.00014 0.00007 -0.00007 -0.00038 96 2S 0.00131 0.00017 0.00026 -0.00055 0.00112 97 10 H 1S -0.00011 -0.00001 -0.00015 0.00014 -0.00005 98 2S -0.00027 0.00187 -0.00012 0.00029 -0.00010 99 11 H 1S -0.00036 -0.00011 -0.00009 -0.00030 0.00002 100 2S -0.00016 -0.00010 0.00187 -0.00200 0.00048 101 12 H 1S 0.00031 -0.00011 -0.00012 0.00020 -0.00013 102 2S 0.00000 -0.00008 0.00177 0.00180 -0.00012 103 13 H 1S 0.00036 -0.00011 -0.00009 0.00030 0.00002 104 2S 0.00016 -0.00010 0.00187 0.00200 0.00048 105 14 H 1S -0.00031 -0.00011 -0.00012 -0.00020 -0.00013 106 2S 0.00000 -0.00008 0.00177 -0.00180 -0.00012 107 15 C 1S -0.00170 -0.00159 0.00005 -0.00003 0.00001 108 2S -0.00105 -0.00044 -0.00011 0.00018 -0.00033 109 2PX 0.00026 0.00006 -0.00006 0.00007 -0.00005 110 2PY -0.00009 0.00007 -0.00001 0.00004 0.00014 111 2PZ 0.00013 -0.00004 0.00007 -0.00007 -0.00015 112 3S 0.01369 0.00400 -0.00018 -0.00028 0.00124 113 3PX 0.00266 0.00090 0.00090 -0.00159 -0.00015 114 3PY -0.00157 0.00046 -0.00019 0.00048 -0.00009 115 3PZ 0.00427 0.00121 -0.00062 0.00146 0.00106 116 4XX 0.00005 -0.00016 -0.00004 0.00005 -0.00003 117 4YY -0.00013 -0.00014 -0.00005 0.00008 -0.00015 118 4ZZ -0.00015 -0.00020 -0.00006 0.00007 -0.00005 119 4XY -0.00011 -0.00013 0.00003 0.00004 -0.00002 120 4XZ -0.00007 -0.00006 0.00006 -0.00003 0.00002 121 4YZ -0.00010 -0.00007 -0.00003 0.00000 0.00005 122 16 O 1S 0.00003 -0.00001 -0.00006 0.00006 0.00008 123 2S 0.00019 -0.00004 -0.00028 0.00026 0.00041 124 2PX -0.00004 -0.00003 -0.00005 0.00004 0.00003 125 2PY 0.00001 0.00000 0.00000 0.00002 -0.00003 126 2PZ 0.00002 -0.00002 0.00001 -0.00001 -0.00001 127 3S -0.00169 -0.00003 0.00148 -0.00162 -0.00230 128 3PX -0.00097 -0.00019 0.00054 -0.00065 -0.00046 129 3PY 0.00030 -0.00007 -0.00012 -0.00003 0.00063 130 3PZ -0.00008 0.00019 -0.00010 0.00014 -0.00018 131 4XX -0.00007 -0.00005 -0.00012 0.00009 0.00020 132 4YY 0.00003 -0.00008 -0.00020 0.00019 0.00013 133 4ZZ 0.00010 0.00000 -0.00020 0.00018 0.00026 134 4XY 0.00008 0.00002 -0.00004 0.00002 0.00005 135 4XZ 0.00003 0.00004 -0.00001 -0.00001 -0.00001 136 4YZ 0.00003 0.00003 0.00000 -0.00001 0.00005 137 17 C 1S 0.00000 0.00003 0.00000 0.00000 0.00000 138 2S 0.00000 0.00019 -0.00007 0.00000 -0.00012 139 2PX 0.00000 0.00008 -0.00002 0.00000 -0.00018 140 2PY 0.00009 0.00000 0.00000 -0.00002 0.00000 141 2PZ 0.00000 0.00007 0.00002 0.00000 -0.00012 142 3S 0.00000 -0.00089 0.00007 0.00000 0.00102 143 3PX 0.00000 -0.00083 -0.00003 0.00000 0.00153 144 3PY -0.00028 0.00000 0.00000 -0.00016 0.00000 145 3PZ 0.00000 -0.00031 -0.00010 0.00000 -0.00014 146 4XX 0.00000 0.00000 0.00000 0.00000 -0.00012 147 4YY 0.00000 0.00006 0.00003 0.00000 0.00001 148 4ZZ 0.00000 0.00006 -0.00002 0.00000 -0.00001 149 4XY 0.00002 0.00000 0.00000 -0.00001 0.00000 150 4XZ 0.00000 0.00003 0.00000 0.00000 -0.00010 151 4YZ 0.00002 0.00000 0.00000 0.00004 0.00000 152 18 C 1S 0.00170 -0.00159 0.00005 0.00003 0.00001 153 2S 0.00105 -0.00044 -0.00011 -0.00018 -0.00033 154 2PX -0.00026 0.00006 -0.00006 -0.00007 -0.00005 155 2PY -0.00009 -0.00007 0.00001 0.00004 -0.00014 156 2PZ -0.00013 -0.00004 0.00007 0.00007 -0.00015 157 3S -0.01369 0.00401 -0.00018 0.00028 0.00124 158 3PX -0.00266 0.00091 0.00090 0.00159 -0.00015 159 3PY -0.00157 -0.00046 0.00019 0.00048 0.00009 160 3PZ -0.00427 0.00121 -0.00062 -0.00146 0.00106 161 4XX -0.00005 -0.00016 -0.00004 -0.00005 -0.00003 162 4YY 0.00013 -0.00014 -0.00005 -0.00008 -0.00015 163 4ZZ 0.00015 -0.00020 -0.00006 -0.00007 -0.00005 164 4XY -0.00011 0.00013 -0.00003 0.00004 0.00002 165 4XZ 0.00007 -0.00006 0.00006 0.00003 0.00002 166 4YZ -0.00010 0.00007 0.00003 0.00000 -0.00005 167 19 H 1S -0.00025 -0.00008 -0.00005 0.00020 0.00005 168 2S 0.00033 -0.00001 -0.00039 0.00056 0.00040 169 20 H 1S 0.00000 0.00014 0.00001 0.00000 -0.00034 170 2S 0.00000 0.00028 0.00007 0.00000 0.00042 171 21 H 1S 0.00000 -0.00003 -0.00001 0.00000 0.00010 172 2S 0.00000 -0.00035 -0.00002 0.00000 0.00058 173 22 H 1S 0.00025 -0.00008 -0.00005 -0.00020 0.00005 174 2S -0.00033 -0.00001 -0.00039 -0.00056 0.00040 175 23 O 1S -0.00003 -0.00001 -0.00006 -0.00006 0.00008 176 2S -0.00019 -0.00004 -0.00028 -0.00026 0.00041 177 2PX 0.00004 -0.00003 -0.00005 -0.00004 0.00003 178 2PY 0.00001 0.00000 0.00000 0.00002 0.00003 179 2PZ -0.00002 -0.00002 0.00001 0.00001 -0.00001 180 3S 0.00169 -0.00004 0.00148 0.00162 -0.00230 181 3PX 0.00097 -0.00019 0.00054 0.00065 -0.00046 182 3PY 0.00030 0.00007 0.00012 -0.00003 -0.00063 183 3PZ 0.00008 0.00019 -0.00010 -0.00014 -0.00018 184 4XX 0.00007 -0.00005 -0.00012 -0.00009 0.00020 185 4YY -0.00003 -0.00008 -0.00020 -0.00019 0.00013 186 4ZZ -0.00010 0.00000 -0.00020 -0.00018 0.00026 187 4XY 0.00008 -0.00002 0.00004 0.00002 -0.00005 188 4XZ -0.00003 0.00004 -0.00001 0.00001 -0.00001 189 4YZ 0.00003 -0.00003 0.00000 -0.00001 -0.00005 11 12 13 14 15 O O O O O Eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 1 1 C 1S -0.00829 -0.00963 0.01077 -0.09073 0.00351 2 2S -0.00006 0.01733 -0.01590 0.16464 -0.00499 3 2PX 0.00001 -0.01119 0.01347 0.00294 -0.03645 4 2PY 0.00001 0.00496 -0.00123 0.04478 -0.00880 5 2PZ 0.00017 -0.00377 0.00479 0.00240 -0.07152 6 3S 0.00095 0.00714 -0.03153 0.14094 -0.01079 7 3PX 0.00029 0.00054 0.00965 0.00427 -0.00609 8 3PY -0.00002 0.00071 -0.01143 0.02486 -0.01064 9 3PZ 0.00071 -0.00255 -0.00152 -0.00392 -0.01626 10 4XX 0.00003 0.00222 -0.00288 -0.00240 0.00440 11 4YY -0.00001 0.00002 0.00040 0.00067 -0.00081 12 4ZZ -0.00013 0.00015 0.00034 -0.00081 -0.00277 13 4XY 0.00003 -0.00098 0.00118 0.00039 -0.00256 14 4XZ 0.00002 0.00146 -0.00156 -0.00041 0.00450 15 4YZ -0.00009 -0.00056 0.00041 0.00083 -0.00668 16 2 C 1S 0.70224 -0.00473 0.00257 -0.07888 0.09595 17 2S 0.03587 0.00651 -0.00357 0.14956 -0.18464 18 2PX 0.00002 -0.00182 0.00154 0.00432 -0.00669 19 2PY 0.00026 0.00069 0.00250 0.03534 -0.06334 20 2PZ -0.00042 -0.00433 0.00315 -0.04676 -0.00317 21 3S -0.01794 0.00810 0.00152 0.08855 -0.13682 22 3PX -0.00020 -0.00192 0.00145 0.00038 -0.00042 23 3PY -0.00496 0.00062 -0.00020 -0.00137 -0.00484 24 3PZ 0.00321 -0.00264 -0.00490 0.00001 -0.00373 25 4XX -0.00649 -0.00046 -0.00017 -0.00813 0.00941 26 4YY -0.00611 -0.00020 0.00053 0.00228 -0.00425 27 4ZZ -0.00629 0.00012 -0.00026 0.00277 0.00290 28 4XY 0.00001 0.00000 -0.00005 0.00003 -0.00019 29 4XZ -0.00003 0.00055 -0.00051 -0.00095 0.00156 30 4YZ 0.00000 0.00017 -0.00030 -0.00058 0.00263 31 3 C 1S -0.70222 -0.00473 -0.00257 -0.07888 0.09595 32 2S -0.03587 0.00651 0.00357 0.14956 -0.18464 33 2PX -0.00002 -0.00182 -0.00154 0.00432 -0.00669 34 2PY 0.00026 -0.00069 0.00250 -0.03533 0.06334 35 2PZ 0.00042 -0.00433 -0.00315 -0.04677 -0.00316 36 3S 0.01794 0.00810 -0.00152 0.08855 -0.13682 37 3PX 0.00020 -0.00192 -0.00145 0.00038 -0.00042 38 3PY -0.00496 -0.00062 -0.00021 0.00137 0.00484 39 3PZ -0.00321 -0.00264 0.00490 0.00001 -0.00372 40 4XX 0.00649 -0.00046 0.00017 -0.00813 0.00941 41 4YY 0.00611 -0.00020 -0.00053 0.00228 -0.00425 42 4ZZ 0.00629 0.00012 0.00026 0.00277 0.00290 43 4XY 0.00001 0.00000 -0.00005 -0.00003 0.00019 44 4XZ 0.00003 0.00055 0.00051 -0.00095 0.00156 45 4YZ 0.00000 -0.00017 -0.00030 0.00058 -0.00263 46 4 C 1S 0.00829 -0.00963 -0.01077 -0.09073 0.00352 47 2S 0.00006 0.01733 0.01590 0.16464 -0.00499 48 2PX -0.00001 -0.01119 -0.01347 0.00294 -0.03645 49 2PY 0.00001 -0.00496 -0.00123 -0.04478 0.00882 50 2PZ -0.00017 -0.00377 -0.00479 0.00239 -0.07152 51 3S -0.00095 0.00714 0.03153 0.14094 -0.01079 52 3PX -0.00029 0.00054 -0.00965 0.00427 -0.00609 53 3PY -0.00002 -0.00071 -0.01143 -0.02486 0.01064 54 3PZ -0.00071 -0.00255 0.00152 -0.00393 -0.01625 55 4XX -0.00003 0.00222 0.00288 -0.00240 0.00440 56 4YY 0.00001 0.00002 -0.00040 0.00067 -0.00082 57 4ZZ 0.00013 0.00015 -0.00034 -0.00082 -0.00277 58 4XY 0.00003 0.00098 0.00118 -0.00039 0.00256 59 4XZ -0.00002 0.00146 0.00156 -0.00041 0.00450 60 4YZ -0.00009 0.00056 0.00041 -0.00083 0.00668 61 5 C 1S -0.00046 -0.00193 -0.00115 -0.07002 0.00600 62 2S 0.00044 0.00531 0.00417 0.13124 -0.01020 63 2PX -0.00004 -0.00299 -0.00220 -0.03437 -0.00814 64 2PY 0.00004 -0.00065 0.00122 -0.01865 0.00322 65 2PZ 0.00014 0.00043 -0.00011 0.01707 -0.01750 66 3S -0.00232 -0.00224 -0.00930 0.08473 -0.01138 67 3PX 0.00036 0.00402 0.00766 -0.00072 -0.00191 68 3PY 0.00101 0.00012 0.00661 -0.00335 -0.00008 69 3PZ -0.00154 0.00095 0.00383 0.00033 -0.00446 70 4XX 0.00009 0.00031 0.00016 0.00127 0.00134 71 4YY 0.00011 0.00036 -0.00006 0.00110 0.00001 72 4ZZ 0.00008 0.00032 0.00019 -0.00120 -0.00057 73 4XY -0.00004 0.00008 -0.00035 0.00027 -0.00004 74 4XZ 0.00006 -0.00014 -0.00001 -0.00201 0.00099 75 4YZ 0.00007 0.00012 0.00013 -0.00011 0.00011 76 6 C 1S 0.00046 -0.00193 0.00115 -0.07002 0.00600 77 2S -0.00044 0.00531 -0.00417 0.13124 -0.01020 78 2PX 0.00004 -0.00299 0.00220 -0.03437 -0.00814 79 2PY 0.00004 0.00065 0.00122 0.01864 -0.00322 80 2PZ -0.00014 0.00043 0.00011 0.01707 -0.01750 81 3S 0.00232 -0.00224 0.00930 0.08473 -0.01138 82 3PX -0.00036 0.00402 -0.00766 -0.00072 -0.00191 83 3PY 0.00101 -0.00012 0.00661 0.00335 0.00008 84 3PZ 0.00154 0.00095 -0.00383 0.00033 -0.00446 85 4XX -0.00009 0.00031 -0.00016 0.00127 0.00134 86 4YY -0.00011 0.00036 0.00006 0.00110 0.00001 87 4ZZ -0.00008 0.00032 -0.00019 -0.00120 -0.00057 88 4XY -0.00004 -0.00008 -0.00035 -0.00027 0.00004 89 4XZ -0.00006 -0.00014 0.00000 -0.00201 0.00099 90 4YZ 0.00007 -0.00012 0.00013 0.00011 -0.00011 91 7 H 1S 0.00000 0.00290 -0.00452 0.03611 0.00016 92 2S -0.00025 0.00181 -0.00430 0.00822 -0.00271 93 8 H 1S -0.00038 0.00090 -0.00059 0.02689 -0.05050 94 2S 0.00024 0.00058 0.00126 -0.00096 -0.00959 95 9 H 1S 0.00038 0.00090 0.00059 0.02689 -0.05050 96 2S -0.00024 0.00058 -0.00126 -0.00096 -0.00959 97 10 H 1S 0.00000 0.00290 0.00452 0.03611 0.00016 98 2S 0.00025 0.00181 0.00430 0.00822 -0.00271 99 11 H 1S -0.00003 0.00130 0.00173 0.03129 0.00341 100 2S -0.00069 0.00025 0.00032 0.00359 0.00249 101 12 H 1S -0.00025 0.00044 -0.00005 0.03100 -0.00869 102 2S -0.00017 -0.00181 0.00339 0.00226 -0.00224 103 13 H 1S 0.00003 0.00130 -0.00173 0.03129 0.00341 104 2S 0.00069 0.00025 -0.00032 0.00359 0.00249 105 14 H 1S 0.00025 0.00044 0.00005 0.03100 -0.00869 106 2S 0.00017 -0.00181 -0.00339 0.00226 -0.00224 107 15 C 1S 0.00003 -0.05404 -0.04618 -0.05665 -0.09878 108 2S 0.00065 0.09945 0.09465 0.10923 0.19688 109 2PX 0.00001 -0.06050 -0.06573 0.04998 -0.00857 110 2PY 0.00005 -0.00760 0.03556 -0.01696 -0.03210 111 2PZ 0.00021 0.02590 0.02748 0.01817 -0.02382 112 3S -0.00380 0.03860 -0.01015 0.06884 0.15492 113 3PX 0.00049 0.00498 0.01866 0.00678 0.01005 114 3PY 0.00112 -0.00350 0.01174 -0.00515 -0.01248 115 3PZ -0.00258 -0.00018 -0.02117 0.00232 -0.00802 116 4XX 0.00009 0.00794 0.01013 -0.00255 -0.00453 117 4YY 0.00013 -0.00166 -0.00874 0.00105 0.00309 118 4ZZ 0.00012 -0.00357 -0.00156 -0.00042 -0.00394 119 4XY 0.00002 -0.00157 -0.00530 0.00083 -0.00124 120 4XZ -0.00002 -0.00705 -0.00739 0.00460 -0.00120 121 4YZ 0.00007 -0.00021 0.00153 -0.00045 -0.00134 122 16 O 1S -0.00001 -0.13082 -0.15091 0.02308 0.00880 123 2S -0.00011 0.28193 0.32884 -0.05096 -0.02161 124 2PX 0.00004 0.02625 0.03655 0.03424 0.10636 125 2PY -0.00004 -0.08226 -0.05506 0.02056 0.03613 126 2PZ 0.00004 0.00616 0.00256 -0.01295 -0.06515 127 3S 0.00124 0.29059 0.35852 -0.06100 -0.02028 128 3PX 0.00048 0.01412 0.03211 0.01427 0.04983 129 3PY -0.00008 -0.04940 -0.03308 0.01150 0.01715 130 3PZ -0.00006 0.00344 -0.00279 -0.00608 -0.03032 131 4XX 0.00007 0.00152 0.00342 0.00362 0.00561 132 4YY -0.00002 0.00579 -0.00187 -0.00221 -0.00587 133 4ZZ -0.00004 -0.00678 -0.00704 0.00094 -0.00109 134 4XY -0.00001 -0.00038 -0.00218 -0.00323 -0.00843 135 4XZ 0.00003 -0.00568 -0.00593 0.00010 -0.00220 136 4YZ 0.00002 -0.00382 -0.00187 0.00183 0.00593 137 17 C 1S 0.00000 -0.08572 0.00000 0.03447 0.08955 138 2S 0.00000 0.16581 0.00000 -0.06972 -0.18576 139 2PX 0.00000 0.06628 0.00000 -0.00809 0.00821 140 2PY 0.00006 0.00001 0.13086 0.00000 0.00000 141 2PZ 0.00000 -0.05402 0.00001 0.01616 0.00346 142 3S 0.00000 0.03064 0.00000 -0.03487 -0.13186 143 3PX 0.00000 -0.01159 0.00000 0.00112 0.00559 144 3PY -0.00009 0.00000 0.00847 0.00000 0.00000 145 3PZ 0.00000 0.01226 0.00000 -0.00063 -0.00750 146 4XX 0.00000 -0.00025 0.00000 0.00222 0.00413 147 4YY 0.00000 0.00789 0.00000 -0.00249 -0.00206 148 4ZZ 0.00000 -0.00466 0.00000 0.00146 0.00292 149 4XY -0.00001 0.00000 0.01890 0.00000 0.00000 150 4XZ 0.00000 -0.00842 0.00000 0.00137 -0.00221 151 4YZ 0.00002 0.00000 -0.01646 0.00000 0.00000 152 18 C 1S -0.00003 -0.05404 0.04618 -0.05665 -0.09878 153 2S -0.00065 0.09945 -0.09465 0.10923 0.19688 154 2PX -0.00001 -0.06050 0.06573 0.04998 -0.00857 155 2PY 0.00005 0.00759 0.03557 0.01696 0.03211 156 2PZ -0.00021 0.02590 -0.02748 0.01817 -0.02382 157 3S 0.00380 0.03860 0.01015 0.06884 0.15492 158 3PX -0.00049 0.00498 -0.01866 0.00678 0.01005 159 3PY 0.00112 0.00350 0.01174 0.00515 0.01248 160 3PZ 0.00258 -0.00018 0.02118 0.00232 -0.00802 161 4XX -0.00009 0.00794 -0.01013 -0.00255 -0.00453 162 4YY -0.00013 -0.00166 0.00874 0.00105 0.00309 163 4ZZ -0.00012 -0.00357 0.00156 -0.00042 -0.00393 164 4XY 0.00002 0.00157 -0.00530 -0.00083 0.00124 165 4XZ 0.00002 -0.00705 0.00739 0.00460 -0.00120 166 4YZ 0.00007 0.00021 0.00154 0.00045 0.00134 167 19 H 1S -0.00009 0.01543 0.01753 0.02614 0.06613 168 2S -0.00087 0.00029 -0.00284 0.00363 0.01441 169 20 H 1S 0.00000 0.02646 0.00000 -0.01310 -0.05548 170 2S 0.00000 -0.00264 0.00000 -0.00119 -0.01024 171 21 H 1S 0.00000 0.02572 0.00000 -0.01754 -0.05949 172 2S 0.00000 0.00153 0.00000 -0.00326 -0.01416 173 22 H 1S 0.00009 0.01543 -0.01753 0.02614 0.06613 174 2S 0.00087 0.00029 0.00284 0.00363 0.01441 175 23 O 1S 0.00001 -0.13082 0.15091 0.02308 0.00880 176 2S 0.00011 0.28193 -0.32884 -0.05096 -0.02161 177 2PX -0.00004 0.02625 -0.03655 0.03424 0.10636 178 2PY -0.00004 0.08226 -0.05506 -0.02055 -0.03611 179 2PZ -0.00004 0.00617 -0.00257 -0.01296 -0.06515 180 3S -0.00124 0.29059 -0.35852 -0.06100 -0.02029 181 3PX -0.00048 0.01412 -0.03211 0.01427 0.04983 182 3PY -0.00008 0.04940 -0.03308 -0.01150 -0.01714 183 3PZ 0.00006 0.00345 0.00278 -0.00609 -0.03032 184 4XX -0.00007 0.00152 -0.00342 0.00362 0.00561 185 4YY 0.00002 0.00579 0.00187 -0.00221 -0.00587 186 4ZZ 0.00004 -0.00678 0.00704 0.00094 -0.00109 187 4XY -0.00001 0.00039 -0.00218 0.00323 0.00843 188 4XZ -0.00003 -0.00568 0.00593 0.00010 -0.00219 189 4YZ 0.00002 0.00383 -0.00187 -0.00183 -0.00593 16 17 18 19 20 O O O O O Eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 1 1 C 1S -0.12088 -0.00038 -0.04860 -0.00600 -0.08499 2 2S 0.23315 0.00084 0.09682 0.01138 0.17330 3 2PX 0.00389 0.06959 -0.03974 0.10981 0.00140 4 2PY -0.00052 -0.00642 0.00418 -0.00089 -0.08200 5 2PZ -0.00623 -0.05272 -0.03649 0.03349 0.02392 6 3S 0.19577 -0.00224 0.09331 0.01277 0.17400 7 3PX 0.00613 0.01190 -0.00351 0.03115 -0.00306 8 3PY 0.00111 -0.00569 0.00376 0.00168 -0.02633 9 3PZ -0.00414 -0.00832 -0.00933 0.01490 0.00593 10 4XX -0.00211 0.00481 -0.00485 -0.00024 -0.00474 11 4YY -0.00116 -0.00076 0.00178 0.00011 0.00329 12 4ZZ -0.00154 -0.00390 -0.00327 -0.00056 -0.00712 13 4XY 0.00048 0.00539 -0.00342 0.00360 0.00164 14 4XZ -0.00033 -0.00491 0.00287 -0.00831 -0.00070 15 4YZ -0.00030 -0.00504 -0.00342 0.00120 0.00055 16 2 C 1S -0.04535 0.08055 0.03951 -0.01496 0.03816 17 2S 0.08803 -0.15594 -0.07759 0.02980 -0.07689 18 2PX 0.00386 0.01391 -0.00928 0.01336 0.00805 19 2PY -0.05648 -0.05465 -0.04650 -0.02001 -0.10486 20 2PZ -0.04543 -0.00488 -0.05346 -0.00186 -0.08816 21 3S 0.05857 -0.11828 -0.07171 0.02406 -0.06760 22 3PX 0.00099 0.00360 -0.00480 0.00369 0.00190 23 3PY -0.01654 -0.00379 -0.00594 -0.00587 -0.02245 24 3PZ -0.00517 -0.00174 -0.01234 0.00405 -0.02586 25 4XX -0.00420 0.00843 0.00329 -0.00096 0.00282 26 4YY -0.00413 -0.00387 -0.00258 -0.00140 -0.00278 27 4ZZ 0.00746 0.00197 0.00424 0.00064 0.00581 28 4XY -0.00032 0.00021 -0.00061 -0.00114 -0.00009 29 4XZ -0.00101 -0.00133 0.00127 -0.00219 -0.00038 30 4YZ 0.00404 0.00222 0.00223 -0.00041 0.00526 31 3 C 1S 0.04535 0.08055 0.03951 0.01496 0.03816 32 2S -0.08803 -0.15594 -0.07759 -0.02980 -0.07689 33 2PX -0.00386 0.01391 -0.00928 -0.01336 0.00805 34 2PY -0.05649 0.05465 0.04651 -0.02001 0.10488 35 2PZ 0.04542 -0.00487 -0.05345 0.00185 -0.08813 36 3S -0.05857 -0.11828 -0.07171 -0.02406 -0.06760 37 3PX -0.00099 0.00360 -0.00480 -0.00369 0.00190 38 3PY -0.01655 0.00379 0.00594 -0.00587 0.02245 39 3PZ 0.00517 -0.00174 -0.01234 -0.00405 -0.02586 40 4XX 0.00420 0.00843 0.00329 0.00096 0.00282 41 4YY 0.00412 -0.00387 -0.00258 0.00140 -0.00278 42 4ZZ -0.00746 0.00197 0.00424 -0.00064 0.00580 43 4XY -0.00032 -0.00021 0.00061 -0.00114 0.00009 44 4XZ 0.00101 -0.00133 0.00127 0.00219 -0.00038 45 4YZ 0.00405 -0.00222 -0.00223 -0.00041 -0.00526 46 4 C 1S 0.12088 -0.00038 -0.04860 0.00600 -0.08499 47 2S -0.23315 0.00084 0.09682 -0.01138 0.17330 48 2PX -0.00389 0.06959 -0.03974 -0.10981 0.00140 49 2PY -0.00052 0.00643 -0.00417 -0.00088 0.08200 50 2PZ 0.00623 -0.05272 -0.03649 -0.03349 0.02393 51 3S -0.19577 -0.00224 0.09331 -0.01277 0.17400 52 3PX -0.00613 0.01190 -0.00351 -0.03115 -0.00306 53 3PY 0.00111 0.00569 -0.00376 0.00169 0.02633 54 3PZ 0.00414 -0.00832 -0.00933 -0.01490 0.00594 55 4XX 0.00211 0.00481 -0.00485 0.00024 -0.00474 56 4YY 0.00116 -0.00076 0.00178 -0.00011 0.00329 57 4ZZ 0.00154 -0.00389 -0.00327 0.00056 -0.00712 58 4XY 0.00048 -0.00539 0.00342 0.00360 -0.00164 59 4XZ 0.00033 -0.00491 0.00287 0.00831 -0.00070 60 4YZ -0.00030 0.00504 0.00342 0.00120 -0.00055 61 5 C 1S 0.05958 -0.11919 0.04289 0.07226 0.02485 62 2S -0.11452 0.22700 -0.08426 -0.14358 -0.05058 63 2PX 0.03934 0.01327 -0.06278 -0.01723 -0.05001 64 2PY -0.05534 -0.04280 0.02972 -0.07178 0.05717 65 2PZ -0.01873 -0.01178 0.00788 -0.00879 0.04619 66 3S -0.09213 0.20349 -0.08822 -0.14918 -0.04705 67 3PX 0.00570 -0.00120 -0.01846 -0.00598 -0.01378 68 3PY -0.01282 -0.00801 0.00653 -0.02678 0.02038 69 3PZ -0.00065 -0.00442 -0.00142 0.00009 0.01466 70 4XX -0.00498 -0.00386 0.00498 -0.00045 0.00416 71 4YY 0.00719 0.00351 -0.00226 0.00825 -0.00142 72 4ZZ -0.00148 -0.00195 -0.00109 -0.00365 -0.00038 73 4XY 0.00274 0.00182 -0.00161 -0.00234 -0.00362 74 4XZ 0.00266 0.00239 -0.00286 -0.00107 -0.00438 75 4YZ -0.00130 -0.00084 0.00062 -0.00017 0.00190 76 6 C 1S -0.05958 -0.11919 0.04289 -0.07226 0.02485 77 2S 0.11452 0.22700 -0.08426 0.14358 -0.05058 78 2PX -0.03934 0.01327 -0.06278 0.01723 -0.05001 79 2PY -0.05535 0.04281 -0.02972 -0.07178 -0.05718 80 2PZ 0.01872 -0.01177 0.00787 0.00878 0.04618 81 3S 0.09213 0.20349 -0.08822 0.14918 -0.04705 82 3PX -0.00570 -0.00120 -0.01846 0.00598 -0.01378 83 3PY -0.01282 0.00801 -0.00653 -0.02678 -0.02038 84 3PZ 0.00065 -0.00442 -0.00142 -0.00010 0.01465 85 4XX 0.00498 -0.00386 0.00498 0.00045 0.00416 86 4YY -0.00719 0.00351 -0.00226 -0.00825 -0.00142 87 4ZZ 0.00148 -0.00195 -0.00109 0.00365 -0.00038 88 4XY 0.00274 -0.00182 0.00161 -0.00234 0.00363 89 4XZ -0.00266 0.00239 -0.00286 0.00107 -0.00438 90 4YZ -0.00131 0.00085 -0.00062 -0.00017 -0.00190 91 7 H 1S 0.07668 0.00131 0.03361 0.00466 0.10461 92 2S 0.01724 -0.00098 0.01086 0.00271 0.04856 93 8 H 1S 0.02729 -0.04382 -0.03673 0.01562 -0.03722 94 2S 0.00556 -0.00929 -0.01280 0.00572 -0.01438 95 9 H 1S -0.02729 -0.04382 -0.03673 -0.01562 -0.03722 96 2S -0.00556 -0.00929 -0.01280 -0.00572 -0.01438 97 10 H 1S -0.07668 0.00131 0.03361 -0.00466 0.10461 98 2S -0.01724 -0.00098 0.01086 -0.00271 0.04856 99 11 H 1S -0.03802 0.07429 -0.03120 -0.06155 -0.03252 100 2S -0.00792 0.01602 -0.01158 -0.01997 -0.01878 101 12 H 1S 0.03715 0.07164 -0.04627 0.07397 -0.01850 102 2S 0.00777 0.01807 -0.01692 0.02850 -0.00947 103 13 H 1S 0.03802 0.07429 -0.03120 0.06155 -0.03252 104 2S 0.00792 0.01602 -0.01158 0.01997 -0.01878 105 14 H 1S -0.03715 0.07164 -0.04627 -0.07397 -0.01850 106 2S -0.00777 0.01807 -0.01692 -0.02850 -0.00947 107 15 C 1S 0.04865 0.03868 -0.03149 -0.08934 0.05142 108 2S -0.09472 -0.07645 0.06085 0.18699 -0.10593 109 2PX -0.05614 0.01662 0.13348 -0.01573 0.00485 110 2PY -0.04787 0.01409 -0.05438 0.09515 0.13480 111 2PZ -0.02025 -0.01203 -0.00567 -0.01752 0.09578 112 3S -0.08720 -0.06301 0.07013 0.17684 -0.10519 113 3PX -0.01502 0.00453 0.03601 0.00201 -0.00584 114 3PY -0.00587 0.00501 -0.01384 0.02257 0.04484 115 3PZ -0.00556 -0.00546 0.00307 -0.01293 0.02821 116 4XX -0.00054 0.00353 -0.01024 -0.00136 0.01100 117 4YY 0.00555 -0.00101 0.00281 -0.01019 -0.00446 118 4ZZ -0.00203 0.00015 0.00199 0.00217 0.00115 119 4XY -0.00431 0.00088 0.00616 -0.00294 -0.00179 120 4XZ -0.00547 -0.00001 0.00777 -0.00115 0.00172 121 4YZ -0.00122 0.00050 -0.00209 -0.00242 0.00515 122 16 O 1S -0.02470 -0.00587 0.05297 0.02651 -0.03986 123 2S 0.05582 0.01209 -0.12054 -0.06208 0.09227 124 2PX -0.04004 -0.05820 -0.09849 0.16411 0.02204 125 2PY -0.01930 -0.01888 -0.06014 0.05076 0.07239 126 2PZ 0.01357 0.02592 0.07654 -0.09333 0.01378 127 3S 0.06975 0.02186 -0.16813 -0.08070 0.12793 128 3PX -0.01586 -0.02418 -0.04485 0.07655 0.00580 129 3PY -0.00840 -0.01054 -0.02878 0.02004 0.03817 130 3PZ 0.00627 0.01089 0.03426 -0.04238 0.01071 131 4XX -0.00342 -0.00345 -0.00001 0.00780 0.00097 132 4YY 0.00071 0.00232 0.00751 -0.00304 -0.00625 133 4ZZ -0.00069 -0.00045 0.00243 -0.00031 -0.00048 134 4XY 0.00152 0.00439 0.00524 -0.00588 0.00263 135 4XZ 0.00000 0.00011 0.00022 -0.00225 0.00216 136 4YZ -0.00101 -0.00249 -0.00561 0.00404 -0.00129 137 17 C 1S 0.00000 -0.04559 -0.12214 0.00000 0.04490 138 2S 0.00000 0.09454 0.25893 0.00000 -0.09479 139 2PX 0.00000 -0.00942 -0.07130 0.00000 0.02588 140 2PY 0.05359 0.00000 -0.00001 -0.17163 0.00000 141 2PZ 0.00001 -0.00740 0.05838 -0.00002 -0.01113 142 3S 0.00000 0.06788 0.23550 0.00000 -0.09467 143 3PX 0.00000 -0.00546 -0.02578 0.00000 0.00788 144 3PY 0.00730 0.00000 0.00000 -0.04218 0.00000 145 3PZ 0.00000 0.00221 0.02678 0.00000 -0.00592 146 4XX 0.00000 -0.00285 -0.00040 0.00000 -0.00241 147 4YY 0.00000 0.00114 -0.00937 0.00000 0.00838 148 4ZZ 0.00000 -0.00152 0.00032 0.00000 -0.00256 149 4XY 0.00457 0.00000 0.00000 -0.01065 0.00000 150 4XZ 0.00000 0.00068 0.00702 0.00000 -0.00019 151 4YZ -0.00539 0.00000 0.00000 0.01218 0.00000 152 18 C 1S -0.04865 0.03868 -0.03149 0.08934 0.05142 153 2S 0.09472 -0.07645 0.06085 -0.18699 -0.10593 154 2PX 0.05614 0.01662 0.13348 0.01573 0.00485 155 2PY -0.04787 -0.01409 0.05438 0.09515 -0.13482 156 2PZ 0.02024 -0.01203 -0.00566 0.01754 0.09575 157 3S 0.08720 -0.06301 0.07013 -0.17684 -0.10519 158 3PX 0.01502 0.00453 0.03601 -0.00201 -0.00584 159 3PY -0.00587 -0.00501 0.01384 0.02256 -0.04485 160 3PZ 0.00556 -0.00546 0.00307 0.01293 0.02820 161 4XX 0.00054 0.00353 -0.01024 0.00136 0.01100 162 4YY -0.00555 -0.00101 0.00281 0.01019 -0.00446 163 4ZZ 0.00202 0.00015 0.00199 -0.00217 0.00115 164 4XY -0.00431 -0.00088 -0.00616 -0.00294 0.00179 165 4XZ 0.00546 -0.00001 0.00777 0.00115 0.00172 166 4YZ -0.00122 -0.00051 0.00209 -0.00241 -0.00515 167 19 H 1S -0.03262 -0.01767 0.02283 0.08945 -0.05931 168 2S -0.00776 -0.00313 0.00690 0.03107 -0.02785 169 20 H 1S 0.00000 0.02433 0.11017 0.00000 -0.04131 170 2S 0.00000 0.00336 0.03091 0.00000 -0.01361 171 21 H 1S 0.00000 0.03252 0.11393 0.00000 -0.04640 172 2S 0.00000 0.00777 0.03723 0.00000 -0.01719 173 22 H 1S 0.03262 -0.01767 0.02283 -0.08945 -0.05931 174 2S 0.00776 -0.00313 0.00690 -0.03107 -0.02785 175 23 O 1S 0.02470 -0.00587 0.05297 -0.02651 -0.03986 176 2S -0.05582 0.01209 -0.12054 0.06208 0.09227 177 2PX 0.04004 -0.05820 -0.09849 -0.16411 0.02204 178 2PY -0.01930 0.01887 0.06013 0.05074 -0.07239 179 2PZ -0.01358 0.02593 0.07656 0.09334 0.01377 180 3S -0.06975 0.02186 -0.16813 0.08070 0.12793 181 3PX 0.01586 -0.02418 -0.04485 -0.07655 0.00580 182 3PY -0.00840 0.01054 0.02877 0.02003 -0.03817 183 3PZ -0.00627 0.01090 0.03427 0.04239 0.01070 184 4XX 0.00342 -0.00345 -0.00001 -0.00780 0.00097 185 4YY -0.00071 0.00231 0.00751 0.00304 -0.00625 186 4ZZ 0.00068 -0.00045 0.00243 0.00031 -0.00048 187 4XY 0.00152 -0.00439 -0.00524 -0.00588 -0.00263 188 4XZ 0.00000 0.00011 0.00022 0.00225 0.00216 189 4YZ -0.00101 0.00249 0.00561 0.00404 0.00129 21 22 23 24 25 O O O O O Eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 1 1 C 1S -0.02986 0.00550 0.05750 0.01144 -0.01566 2 2S 0.06251 -0.01371 -0.12264 -0.01636 0.03684 3 2PX -0.04757 -0.01205 0.04367 -0.08312 0.05352 4 2PY -0.00459 0.13816 0.04591 -0.07400 -0.11277 5 2PZ 0.13670 0.03511 0.08437 -0.02327 0.06424 6 3S 0.06620 -0.00524 -0.12700 -0.06073 0.03068 7 3PX -0.01388 0.00480 0.01467 -0.02075 0.03558 8 3PY -0.00286 0.06953 0.03365 -0.05404 -0.06525 9 3PZ 0.04210 0.01065 0.03578 -0.00116 0.02236 10 4XX -0.00895 0.00118 0.00500 0.00400 -0.00088 11 4YY 0.00192 -0.00044 -0.00616 -0.00007 0.00345 12 4ZZ 0.00484 -0.00394 0.00799 0.00067 -0.00093 13 4XY -0.00155 -0.00179 0.00102 -0.00369 -0.00104 14 4XZ 0.00115 -0.00148 -0.00280 -0.00080 -0.00113 15 4YZ 0.00481 0.00152 0.00298 -0.00231 -0.00139 16 2 C 1S -0.08631 0.01813 -0.06264 -0.00048 0.00472 17 2S 0.17556 -0.03762 0.12876 -0.00359 -0.00966 18 2PX -0.00476 -0.00330 0.00230 -0.05998 0.01842 19 2PY -0.11845 0.05301 -0.08795 -0.05411 -0.13770 20 2PZ -0.00772 -0.13853 0.07831 0.09767 0.04555 21 3S 0.14854 -0.04798 0.12541 0.02082 0.00477 22 3PX -0.00305 -0.00466 0.00347 -0.03064 0.01082 23 3PY -0.04449 0.01841 -0.03864 -0.01337 -0.03887 24 3PZ 0.00954 -0.04146 0.03503 0.02248 0.00985 25 4XX -0.00713 0.00202 -0.00444 0.00078 0.00077 26 4YY -0.00662 -0.00319 -0.00526 0.00023 -0.00015 27 4ZZ 0.00676 -0.00029 0.00183 0.00093 0.00413 28 4XY 0.00054 -0.00037 0.00010 -0.00139 -0.00011 29 4XZ -0.00037 0.00143 -0.00153 0.00373 -0.00137 30 4YZ -0.00249 -0.00111 -0.01079 0.00025 0.00185 31 3 C 1S 0.08631 0.01813 0.06264 -0.00048 0.00472 32 2S -0.17556 -0.03762 -0.12876 -0.00359 -0.00966 33 2PX 0.00476 -0.00330 -0.00230 -0.05998 0.01842 34 2PY -0.11846 -0.05298 -0.08793 0.05409 0.13769 35 2PZ 0.00769 -0.13854 -0.07833 0.09768 0.04558 36 3S -0.14854 -0.04798 -0.12541 0.02082 0.00477 37 3PX 0.00305 -0.00466 -0.00347 -0.03064 0.01082 38 3PY -0.04449 -0.01840 -0.03863 0.01336 0.03887 39 3PZ -0.00955 -0.04146 -0.03504 0.02248 0.00986 40 4XX 0.00713 0.00202 0.00444 0.00078 0.00077 41 4YY 0.00662 -0.00319 0.00527 0.00023 -0.00015 42 4ZZ -0.00676 -0.00029 -0.00183 0.00093 0.00413 43 4XY 0.00054 0.00037 0.00010 0.00139 0.00011 44 4XZ 0.00037 0.00143 0.00153 0.00373 -0.00137 45 4YZ -0.00249 0.00111 -0.01079 -0.00025 -0.00185 46 4 C 1S 0.02986 0.00550 -0.05750 0.01144 -0.01566 47 2S -0.06251 -0.01371 0.12264 -0.01637 0.03684 48 2PX 0.04757 -0.01205 -0.04367 -0.08312 0.05352 49 2PY -0.00455 -0.13817 0.04593 0.07400 0.11276 50 2PZ -0.13670 0.03508 -0.08436 -0.02325 0.06427 51 3S -0.06620 -0.00524 0.12700 -0.06073 0.03068 52 3PX 0.01388 0.00480 -0.01467 -0.02075 0.03558 53 3PY -0.00285 -0.06953 0.03366 0.05404 0.06524 54 3PZ -0.04210 0.01063 -0.03577 -0.00115 0.02237 55 4XX 0.00895 0.00118 -0.00500 0.00400 -0.00088 56 4YY -0.00192 -0.00044 0.00616 -0.00007 0.00345 57 4ZZ -0.00483 -0.00394 -0.00799 0.00067 -0.00093 58 4XY -0.00155 0.00179 0.00102 0.00369 0.00104 59 4XZ -0.00115 -0.00148 0.00280 -0.00080 -0.00113 60 4YZ 0.00481 -0.00151 0.00298 0.00231 0.00139 61 5 C 1S -0.07810 -0.00212 0.04027 -0.00899 0.00243 62 2S 0.15748 0.00600 -0.08297 0.01888 -0.00366 63 2PX 0.02027 -0.01464 -0.08873 0.07363 0.06537 64 2PY 0.07796 -0.06291 -0.03828 0.02194 0.07577 65 2PZ -0.03453 0.04498 0.01113 -0.09056 0.06738 66 3S 0.16079 -0.00474 -0.09328 0.02709 -0.01056 67 3PX 0.00829 0.00247 -0.03679 0.02602 0.02827 68 3PY 0.03000 -0.02260 -0.01964 0.00895 0.02748 69 3PZ -0.01453 0.01430 0.00433 -0.03752 0.02595 70 4XX 0.00061 0.00016 0.00299 -0.00147 0.00240 71 4YY -0.00905 0.00043 0.00525 0.00108 -0.00035 72 4ZZ 0.00298 -0.00261 -0.00458 0.00331 0.00095 73 4XY 0.00274 0.00312 -0.00723 -0.00094 -0.00154 74 4XZ 0.00421 -0.00187 -0.00425 0.00346 0.00216 75 4YZ -0.00320 -0.00108 0.00122 -0.00015 0.00233 76 6 C 1S 0.07810 -0.00212 -0.04027 -0.00899 0.00243 77 2S -0.15748 0.00600 0.08297 0.01888 -0.00366 78 2PX -0.02027 -0.01464 0.08873 0.07363 0.06537 79 2PY 0.07795 0.06290 -0.03828 -0.02192 -0.07579 80 2PZ 0.03455 0.04499 -0.01114 -0.09056 0.06736 81 3S -0.16079 -0.00474 0.09328 0.02709 -0.01056 82 3PX -0.00829 0.00247 0.03679 0.02602 0.02827 83 3PY 0.03000 0.02259 -0.01964 -0.00894 -0.02748 84 3PZ 0.01454 0.01430 -0.00434 -0.03752 0.02595 85 4XX -0.00061 0.00016 -0.00299 -0.00147 0.00240 86 4YY 0.00905 0.00043 -0.00525 0.00108 -0.00035 87 4ZZ -0.00298 -0.00260 0.00458 0.00331 0.00095 88 4XY 0.00275 -0.00312 -0.00723 0.00094 0.00154 89 4XZ -0.00421 -0.00187 0.00425 0.00346 0.00216 90 4YZ -0.00319 0.00109 0.00122 0.00015 -0.00233 91 7 H 1S 0.02822 -0.07415 -0.07640 0.02992 0.07676 92 2S 0.01113 -0.03788 -0.03414 0.01317 0.03824 93 8 H 1S 0.09867 -0.08767 0.12221 0.05948 0.05707 94 2S 0.04083 -0.05364 0.07115 0.04548 0.04476 95 9 H 1S -0.09867 -0.08767 -0.12221 0.05948 0.05707 96 2S -0.04083 -0.05364 -0.07115 0.04548 0.04476 97 10 H 1S -0.02822 -0.07415 0.07640 0.02992 0.07676 98 2S -0.01113 -0.03788 0.03414 0.01317 0.03824 99 11 H 1S 0.08989 -0.03397 -0.05210 0.05965 -0.02036 100 2S 0.03788 -0.02633 -0.02777 0.03758 -0.01439 101 12 H 1S -0.07287 -0.00470 0.07860 0.02032 0.06066 102 2S -0.02862 -0.00692 0.04556 0.01414 0.04416 103 13 H 1S -0.08989 -0.03397 0.05210 0.05965 -0.02036 104 2S -0.03788 -0.02633 0.02777 0.03758 -0.01439 105 14 H 1S 0.07287 -0.00470 -0.07860 0.02032 0.06066 106 2S 0.02862 -0.00692 -0.04556 0.01414 0.04416 107 15 C 1S -0.03148 0.00839 0.00575 -0.01116 -0.00721 108 2S 0.06760 -0.01905 -0.01342 0.02154 0.01405 109 2PX -0.00837 -0.01103 0.14199 -0.01254 -0.07745 110 2PY 0.03332 -0.12214 -0.00253 0.02503 -0.13782 111 2PZ -0.04609 0.15897 0.02618 0.10714 -0.01554 112 3S 0.05462 -0.02207 -0.00771 0.04422 0.02314 113 3PX 0.01286 -0.00596 0.04461 0.01288 -0.02827 114 3PY 0.01167 -0.04434 -0.00329 0.01001 -0.05647 115 3PZ -0.02084 0.06789 0.01225 0.05826 -0.00003 116 4XX 0.00074 0.00262 -0.00413 -0.00277 -0.00020 117 4YY -0.00398 -0.00023 0.00269 -0.00005 0.00360 118 4ZZ -0.00114 -0.00551 0.00243 0.00066 -0.00353 119 4XY -0.00123 0.00023 0.01170 0.00056 0.01148 120 4XZ -0.00234 -0.00146 0.00707 -0.00577 -0.00217 121 4YZ -0.00379 -0.00176 0.00148 0.00192 -0.00129 122 16 O 1S 0.00375 0.01036 0.00351 0.01727 0.03984 123 2S -0.01091 -0.02095 -0.00717 -0.03894 -0.08801 124 2PX 0.04483 0.05172 -0.15330 0.14587 -0.00393 125 2PY 0.01479 -0.09121 -0.04242 0.01396 -0.21847 126 2PZ -0.04554 0.06880 0.12207 0.12428 -0.02880 127 3S -0.00217 -0.04106 -0.01912 -0.06474 -0.15133 128 3PX 0.02465 0.02845 -0.07557 0.07979 0.00229 129 3PY 0.00406 -0.05033 -0.01795 0.00669 -0.12906 130 3PZ -0.02463 0.03588 0.06128 0.07400 -0.02049 131 4XX 0.00151 -0.00261 -0.00224 0.00288 -0.00637 132 4YY -0.00151 0.00718 0.00239 -0.00189 0.01770 133 4ZZ -0.00069 -0.00295 0.00088 0.00257 -0.00398 134 4XY -0.00179 -0.00877 0.00545 -0.00790 -0.00744 135 4XZ -0.00228 0.00514 0.00172 0.00316 0.00161 136 4YZ 0.00180 -0.00293 -0.00475 -0.00904 0.00364 137 17 C 1S 0.00000 0.01609 0.00000 -0.01779 -0.01092 138 2S 0.00000 -0.03426 0.00000 0.03636 0.02728 139 2PX 0.00000 0.15907 0.00000 0.11963 0.12666 140 2PY -0.05331 0.00000 0.16507 -0.00003 0.00002 141 2PZ -0.00001 -0.00034 0.00002 0.26011 -0.14403 142 3S 0.00000 -0.04217 0.00000 0.04563 0.00797 143 3PX 0.00000 0.05773 0.00000 0.05358 0.04180 144 3PY -0.01360 0.00000 0.05775 -0.00001 0.00001 145 3PZ 0.00000 0.00987 0.00001 0.10142 -0.05019 146 4XX 0.00000 0.00131 0.00000 0.00024 0.00324 147 4YY 0.00000 0.00381 0.00000 -0.00773 -0.00193 148 4ZZ 0.00000 -0.00206 0.00000 0.00664 -0.00161 149 4XY -0.00376 0.00000 0.00737 0.00000 0.00000 150 4XZ 0.00000 -0.00733 0.00000 0.00244 -0.01221 151 4YZ 0.00269 0.00000 -0.00760 0.00000 0.00000 152 18 C 1S 0.03148 0.00839 -0.00575 -0.01116 -0.00721 153 2S -0.06760 -0.01905 0.01342 0.02154 0.01405 154 2PX 0.00838 -0.01103 -0.14199 -0.01254 -0.07745 155 2PY 0.03331 0.12210 -0.00252 -0.02505 0.13783 156 2PZ 0.04609 0.15900 -0.02618 0.10714 -0.01551 157 3S -0.05462 -0.02207 0.00771 0.04422 0.02314 158 3PX -0.01286 -0.00596 -0.04461 0.01288 -0.02827 159 3PY 0.01167 0.04432 -0.00329 -0.01002 0.05647 160 3PZ 0.02085 0.06790 -0.01225 0.05826 -0.00002 161 4XX -0.00074 0.00262 0.00413 -0.00277 -0.00020 162 4YY 0.00398 -0.00023 -0.00269 -0.00005 0.00360 163 4ZZ 0.00114 -0.00551 -0.00243 0.00066 -0.00353 164 4XY -0.00123 -0.00023 0.01171 -0.00056 -0.01148 165 4XZ 0.00234 -0.00146 -0.00707 -0.00577 -0.00217 166 4YZ -0.00379 0.00176 0.00148 -0.00192 0.00129 167 19 H 1S 0.05033 -0.10485 -0.01101 -0.03480 -0.01670 168 2S 0.02346 -0.06304 -0.00738 -0.01859 -0.01507 169 20 H 1S 0.00000 -0.00895 0.00000 0.15278 -0.05630 170 2S 0.00000 -0.01358 0.00000 0.09483 -0.04492 171 21 H 1S 0.00000 -0.08698 0.00000 -0.07172 -0.03369 172 2S 0.00000 -0.04947 0.00000 -0.04629 -0.03053 173 22 H 1S -0.05033 -0.10485 0.01101 -0.03480 -0.01670 174 2S -0.02346 -0.06304 0.00738 -0.01859 -0.01507 175 23 O 1S -0.00375 0.01036 -0.00351 0.01727 0.03984 176 2S 0.01091 -0.02095 0.00717 -0.03894 -0.08801 177 2PX -0.04483 0.05172 0.15330 0.14587 -0.00393 178 2PY 0.01478 0.09120 -0.04239 -0.01399 0.21848 179 2PZ 0.04554 0.06882 -0.12208 0.12427 -0.02875 180 3S 0.00217 -0.04106 0.01912 -0.06474 -0.15133 181 3PX -0.02465 0.02845 0.07557 0.07979 0.00229 182 3PY 0.00406 0.05032 -0.01794 -0.00671 0.12906 183 3PZ 0.02463 0.03589 -0.06129 0.07400 -0.02046 184 4XX -0.00151 -0.00261 0.00224 0.00288 -0.00637 185 4YY 0.00151 0.00718 -0.00239 -0.00189 0.01770 186 4ZZ 0.00069 -0.00295 -0.00088 0.00258 -0.00398 187 4XY -0.00179 0.00877 0.00545 0.00789 0.00744 188 4XZ 0.00228 0.00514 -0.00172 0.00316 0.00161 189 4YZ 0.00180 0.00293 -0.00476 0.00904 -0.00364 26 27 28 29 30 O O O O O Eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 1 1 C 1S 0.00809 0.02627 -0.00076 -0.00204 -0.00399 2 2S -0.01577 -0.05247 0.00270 0.00550 0.01641 3 2PX 0.02322 -0.02665 0.14828 0.02670 -0.09755 4 2PY 0.00378 0.06698 0.01678 -0.07569 0.25753 5 2PZ 0.09218 -0.06887 -0.06527 0.02546 -0.02039 6 3S -0.02456 -0.09836 -0.01055 -0.00441 0.00026 7 3PX 0.00875 -0.00511 0.04956 0.02042 -0.05338 8 3PY 0.00073 0.01142 0.00053 -0.04090 0.07302 9 3PZ 0.03402 -0.04128 -0.01928 -0.01937 -0.00161 10 4XX 0.00423 -0.00078 -0.00004 -0.00260 0.00852 11 4YY -0.00054 -0.00645 -0.00082 0.00511 -0.01491 12 4ZZ -0.00194 0.00987 -0.00001 0.00025 0.00496 13 4XY 0.00193 -0.00057 0.00743 -0.00186 -0.00358 14 4XZ 0.00371 0.00261 -0.00008 -0.00206 0.00056 15 4YZ 0.00494 -0.00216 -0.00282 0.01012 0.00014 16 2 C 1S 0.00422 -0.03343 0.00418 -0.01879 -0.01535 17 2S -0.01094 0.06672 -0.01154 0.04021 0.02774 18 2PX 0.03365 -0.01000 0.06800 0.00859 -0.01911 19 2PY -0.00272 -0.04600 0.00895 0.24436 0.00186 20 2PZ -0.08950 0.09959 0.07149 -0.14313 -0.07092 21 3S -0.00303 0.10994 -0.00777 0.05635 0.10404 22 3PX 0.01580 -0.00074 0.03107 0.00091 -0.01545 23 3PY -0.00067 -0.01464 0.00582 0.06979 0.04317 24 3PZ -0.03357 0.01303 0.02630 -0.05977 -0.03415 25 4XX 0.00178 -0.00345 0.00151 -0.00170 -0.00067 26 4YY -0.00134 -0.00267 -0.00058 0.00564 -0.00807 27 4ZZ -0.00183 0.00300 -0.00016 -0.01194 0.00478 28 4XY 0.00082 0.00108 0.00191 -0.00089 0.00159 29 4XZ -0.00179 -0.00029 -0.00533 0.00080 0.00253 30 4YZ 0.00093 -0.01137 -0.00073 0.00397 0.00168 31 3 C 1S 0.00422 0.03343 0.00418 -0.01879 0.01535 32 2S -0.01094 -0.06672 -0.01154 0.04021 -0.02774 33 2PX 0.03365 0.01000 0.06800 0.00859 0.01911 34 2PY 0.00274 -0.04598 -0.00897 -0.24432 0.00184 35 2PZ -0.08950 -0.09960 0.07148 -0.14318 0.07092 36 3S -0.00303 -0.10994 -0.00777 0.05635 -0.10404 37 3PX 0.01580 0.00074 0.03107 0.00091 0.01545 38 3PY 0.00068 -0.01463 -0.00583 -0.06978 0.04317 39 3PZ -0.03357 -0.01303 0.02630 -0.05979 0.03416 40 4XX 0.00178 0.00345 0.00151 -0.00170 0.00067 41 4YY -0.00134 0.00267 -0.00058 0.00565 0.00807 42 4ZZ -0.00183 -0.00300 -0.00016 -0.01194 -0.00478 43 4XY -0.00082 0.00108 -0.00191 0.00089 0.00159 44 4XZ -0.00179 0.00029 -0.00533 0.00080 -0.00253 45 4YZ -0.00093 -0.01137 0.00073 -0.00397 0.00168 46 4 C 1S 0.00809 -0.02627 -0.00076 -0.00204 0.00399 47 2S -0.01577 0.05247 0.00270 0.00550 -0.01641 48 2PX 0.02322 0.02665 0.14828 0.02670 0.09755 49 2PY -0.00380 0.06696 -0.01676 0.07568 0.25752 50 2PZ 0.09217 0.06889 -0.06527 0.02548 0.02045 51 3S -0.02456 0.09836 -0.01055 -0.00441 -0.00026 52 3PX 0.00875 0.00511 0.04956 0.02042 0.05338 53 3PY -0.00074 0.01141 -0.00052 0.04091 0.07302 54 3PZ 0.03402 0.04129 -0.01928 -0.01936 0.00163 55 4XX 0.00423 0.00078 -0.00004 -0.00260 -0.00852 56 4YY -0.00054 0.00645 -0.00082 0.00511 0.01491 57 4ZZ -0.00194 -0.00988 -0.00001 0.00025 -0.00496 58 4XY -0.00193 -0.00057 -0.00743 0.00186 -0.00358 59 4XZ 0.00371 -0.00261 -0.00008 -0.00206 -0.00056 60 4YZ -0.00494 -0.00216 0.00282 -0.01012 0.00015 61 5 C 1S -0.00151 0.00223 -0.00206 0.01198 0.01849 62 2S 0.00353 -0.00393 0.00240 -0.02661 -0.03424 63 2PX 0.13099 0.02259 -0.14047 0.03734 0.02042 64 2PY -0.00744 0.00474 -0.01246 0.16507 0.00660 65 2PZ 0.18750 0.06495 0.11669 -0.09894 0.03226 66 3S 0.00343 -0.01344 0.02014 -0.04272 -0.09709 67 3PX 0.05871 0.01773 -0.07161 0.02361 0.00946 68 3PY -0.00281 0.01461 -0.00392 0.06848 0.02640 69 3PZ 0.08594 0.03087 0.05878 -0.03604 0.01160 70 4XX 0.00411 0.00049 0.00222 -0.00183 -0.00300 71 4YY 0.00033 0.00168 -0.00026 -0.00447 0.00635 72 4ZZ -0.00422 -0.00137 -0.00610 0.00983 -0.00195 73 4XY 0.00144 0.00050 -0.00034 -0.00175 -0.00253 74 4XZ 0.00462 -0.00087 -0.00335 -0.00049 0.00130 75 4YZ 0.00192 0.00507 0.00066 -0.00047 0.00426 76 6 C 1S -0.00151 -0.00223 -0.00206 0.01198 -0.01849 77 2S 0.00353 0.00393 0.00240 -0.02661 0.03424 78 2PX 0.13099 -0.02259 -0.14047 0.03734 -0.02042 79 2PY 0.00740 0.00476 0.01244 -0.16505 0.00660 80 2PZ 0.18751 -0.06495 0.11669 -0.09898 -0.03226 81 3S 0.00343 0.01344 0.02014 -0.04272 0.09709 82 3PX 0.05871 -0.01774 -0.07161 0.02361 -0.00946 83 3PY 0.00279 0.01461 0.00390 -0.06847 0.02640 84 3PZ 0.08594 -0.03087 0.05878 -0.03606 -0.01159 85 4XX 0.00411 -0.00049 0.00222 -0.00183 0.00300 86 4YY 0.00033 -0.00168 -0.00026 -0.00447 -0.00635 87 4ZZ -0.00422 0.00137 -0.00610 0.00983 0.00195 88 4XY -0.00144 0.00050 0.00034 0.00175 -0.00253 89 4XZ 0.00462 0.00087 -0.00335 -0.00049 -0.00130 90 4YZ -0.00192 0.00507 -0.00066 0.00047 0.00426 91 7 H 1S -0.00814 -0.06812 -0.01168 0.05122 -0.16379 92 2S -0.00298 -0.05192 -0.01039 0.03562 -0.15586 93 8 H 1S -0.04650 0.10417 0.02510 -0.14148 -0.02104 94 2S -0.03223 0.08304 0.02281 -0.12772 -0.01642 95 9 H 1S -0.04650 -0.10417 0.02510 -0.14148 0.02104 96 2S -0.03223 -0.08304 0.02281 -0.12772 0.01642 97 10 H 1S -0.00814 0.06812 -0.01168 0.05122 0.16379 98 2S -0.00298 0.05192 -0.01039 0.03562 0.15586 99 11 H 1S -0.09596 -0.04114 -0.07115 0.08826 -0.03441 100 2S -0.06771 -0.03689 -0.05362 0.08824 -0.02275 101 12 H 1S 0.11207 -0.02783 -0.03337 0.01080 -0.00344 102 2S 0.07821 -0.01642 -0.02613 0.00431 -0.00937 103 13 H 1S -0.09596 0.04114 -0.07115 0.08826 0.03442 104 2S -0.06771 0.03689 -0.05362 0.08824 0.02275 105 14 H 1S 0.11207 0.02783 -0.03337 0.01080 0.00344 106 2S 0.07821 0.01642 -0.02613 0.00431 0.00937 107 15 C 1S -0.01821 0.03727 0.01272 0.01078 0.02536 108 2S 0.03993 -0.07781 -0.02717 -0.02577 -0.05351 109 2PX -0.09124 -0.13106 0.02410 -0.05258 -0.07139 110 2PY 0.03184 -0.03396 0.01710 0.05107 0.00782 111 2PZ -0.04619 0.16989 -0.13940 -0.09359 -0.17298 112 3S 0.05254 -0.11302 -0.03996 -0.03825 -0.10332 113 3PX -0.04187 -0.06490 0.02299 -0.03014 -0.04803 114 3PY 0.01738 0.00034 0.00602 0.01159 0.04515 115 3PZ -0.01612 0.06519 -0.06706 -0.02611 -0.06301 116 4XX -0.00453 0.01152 0.00033 -0.00074 -0.00185 117 4YY 0.00073 0.00402 -0.00093 -0.00277 0.00807 118 4ZZ 0.00326 -0.00976 0.00501 0.00591 -0.00076 119 4XY -0.00457 -0.00987 0.00111 0.00500 -0.00214 120 4XZ -0.00124 -0.00504 -0.00445 -0.00302 -0.00072 121 4YZ 0.00081 0.01364 -0.00155 -0.00084 -0.00717 122 16 O 1S 0.01065 -0.01215 -0.01399 0.01283 -0.01231 123 2S -0.02378 0.02889 0.02942 -0.02416 0.02885 124 2PX 0.10445 0.19632 -0.03370 0.00758 -0.08770 125 2PY 0.08512 0.05387 -0.00994 -0.07617 0.06041 126 2PZ -0.04059 -0.05040 0.09593 -0.00527 -0.13661 127 3S -0.04974 0.04944 0.07035 -0.06456 0.03823 128 3PX 0.05091 0.10046 -0.01081 0.00356 -0.06488 129 3PY 0.04749 0.02569 -0.00631 -0.04522 0.03737 130 3PZ -0.01739 -0.01701 0.05599 -0.00439 -0.08687 131 4XX 0.00623 0.00271 -0.00900 -0.00289 -0.00386 132 4YY -0.00621 -0.00209 0.00000 0.00673 -0.00067 133 4ZZ 0.00459 -0.00342 0.00328 0.00315 0.00291 134 4XY -0.00184 -0.00650 -0.00114 -0.00122 0.00528 135 4XZ -0.00364 0.00374 -0.00070 -0.00099 -0.00499 136 4YZ 0.00015 0.00199 -0.00697 -0.00097 0.00532 137 17 C 1S -0.02277 0.00000 0.00552 -0.01067 0.00000 138 2S 0.04720 0.00000 -0.01251 0.02576 0.00000 139 2PX -0.12627 0.00000 0.26392 0.11345 0.00000 140 2PY -0.00002 -0.16876 -0.00002 0.00000 -0.04071 141 2PZ 0.19387 -0.00002 0.15255 0.02817 0.00000 142 3S 0.06403 0.00000 -0.01071 0.03020 0.00000 143 3PX -0.04719 0.00000 0.10148 0.04454 0.00000 144 3PY -0.00001 -0.07353 -0.00001 0.00000 -0.00903 145 3PZ 0.07318 -0.00001 0.06164 0.01213 0.00000 146 4XX 0.00559 0.00000 -0.01849 -0.00456 0.00000 147 4YY -0.01710 0.00000 0.01183 -0.00109 0.00000 148 4ZZ 0.01039 0.00000 0.00510 0.00439 0.00000 149 4XY 0.00000 -0.00331 0.00000 0.00000 -0.00934 150 4XZ 0.00787 0.00000 -0.00511 -0.00443 0.00000 151 4YZ 0.00000 0.01021 0.00000 0.00000 -0.00451 152 18 C 1S -0.01821 -0.03727 0.01272 0.01078 -0.02536 153 2S 0.03993 0.07781 -0.02717 -0.02577 0.05351 154 2PX -0.09124 0.13106 0.02410 -0.05258 0.07139 155 2PY -0.03183 -0.03392 -0.01706 -0.05105 0.00778 156 2PZ -0.04620 -0.16990 -0.13940 -0.09360 0.17298 157 3S 0.05254 0.11302 -0.03996 -0.03825 0.10332 158 3PX -0.04187 0.06490 0.02299 -0.03014 0.04803 159 3PY -0.01738 0.00036 -0.00601 -0.01158 0.04513 160 3PZ -0.01613 -0.06519 -0.06706 -0.02611 0.06302 161 4XX -0.00453 -0.01152 0.00033 -0.00074 0.00185 162 4YY 0.00073 -0.00403 -0.00093 -0.00277 -0.00807 163 4ZZ 0.00326 0.00976 0.00501 0.00591 0.00076 164 4XY 0.00457 -0.00987 -0.00111 -0.00500 -0.00214 165 4XZ -0.00124 0.00504 -0.00445 -0.00302 0.00072 166 4YZ -0.00081 0.01364 0.00155 0.00084 -0.00717 167 19 H 1S 0.04059 -0.14904 0.06928 0.05643 0.07024 168 2S 0.02182 -0.11059 0.05151 0.06308 0.06729 169 20 H 1S 0.12079 0.00000 0.08981 0.03529 0.00000 170 2S 0.07960 0.00000 0.06846 0.01864 0.00000 171 21 H 1S 0.06646 0.00000 -0.18356 -0.05946 0.00000 172 2S 0.04380 0.00000 -0.14393 -0.05349 0.00000 173 22 H 1S 0.04059 0.14904 0.06928 0.05643 -0.07024 174 2S 0.02182 0.11059 0.05151 0.06308 -0.06729 175 23 O 1S 0.01065 0.01215 -0.01399 0.01283 0.01231 176 2S -0.02378 -0.02889 0.02942 -0.02416 -0.02885 177 2PX 0.10445 -0.19632 -0.03370 0.00758 0.08770 178 2PY -0.08511 0.05386 0.00992 0.07617 0.06038 179 2PZ -0.04061 0.05041 0.09593 -0.00525 0.13663 180 3S -0.04974 -0.04944 0.07035 -0.06456 -0.03823 181 3PX 0.05091 -0.10046 -0.01081 0.00356 0.06488 182 3PY -0.04748 0.02568 0.00630 0.04522 0.03735 183 3PZ -0.01740 0.01702 0.05600 -0.00438 0.08688 184 4XX 0.00623 -0.00271 -0.00900 -0.00289 0.00386 185 4YY -0.00621 0.00209 -0.00001 0.00673 0.00067 186 4ZZ 0.00459 0.00342 0.00328 0.00315 -0.00291 187 4XY 0.00184 -0.00650 0.00114 0.00122 0.00528 188 4XZ -0.00364 -0.00374 -0.00070 -0.00099 0.00500 189 4YZ -0.00016 0.00199 0.00697 0.00097 0.00532 31 32 33 34 35 O O O O O Eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 1 1 C 1S 0.00539 -0.02077 0.00240 0.00289 -0.01814 2 2S -0.01176 0.05021 -0.00296 -0.00410 0.04182 3 2PX -0.11447 0.13650 -0.07209 0.10997 0.11339 4 2PY -0.00682 0.16862 0.03207 0.08135 0.08077 5 2PZ -0.07502 0.07922 0.21205 0.03743 -0.04830 6 3S -0.02093 0.06352 -0.01118 -0.02367 0.05557 7 3PX -0.04336 0.07844 -0.03783 0.05331 0.03300 8 3PY -0.00240 0.05525 0.00225 0.04205 0.02960 9 3PZ -0.03190 0.04502 0.09416 0.03763 -0.03569 10 4XX 0.00338 0.00169 -0.00867 0.00154 -0.00331 11 4YY -0.00032 -0.00780 -0.00204 -0.00649 -0.00308 12 4ZZ -0.00240 0.00307 0.01046 0.00353 0.00383 13 4XY -0.00628 0.00371 -0.00031 -0.00632 0.00275 14 4XZ 0.00571 0.00083 -0.00014 -0.00461 -0.00679 15 4YZ -0.00064 0.00343 0.00309 -0.00049 -0.00160 16 2 C 1S 0.00084 -0.00542 -0.00732 0.00115 -0.00747 17 2S -0.00343 0.01706 0.01570 -0.00231 0.01674 18 2PX -0.05093 0.04694 -0.02166 0.04177 0.01786 19 2PY 0.07941 0.00832 -0.20906 -0.09651 -0.00499 20 2PZ 0.04314 -0.13749 -0.16387 -0.02083 -0.00021 21 3S -0.00225 0.01802 0.03754 -0.00729 0.03141 22 3PX -0.02488 0.02918 -0.01360 0.01993 0.01316 23 3PY 0.02610 0.01772 -0.07809 -0.03341 0.00312 24 3PZ 0.01770 -0.03176 -0.07458 -0.00725 -0.00530 25 4XX 0.00012 0.00104 -0.00170 -0.00001 -0.00116 26 4YY 0.00095 -0.00517 -0.00322 -0.00305 -0.00191 27 4ZZ -0.00239 0.00245 0.00555 0.00418 0.00290 28 4XY -0.00108 -0.00339 -0.00066 -0.00002 -0.00143 29 4XZ 0.00359 -0.00436 0.00058 -0.00171 -0.00283 30 4YZ 0.00006 0.00949 -0.00088 -0.00228 -0.00139 31 3 C 1S 0.00084 0.00542 -0.00732 0.00115 0.00747 32 2S -0.00343 -0.01706 0.01570 -0.00231 -0.01674 33 2PX -0.05093 -0.04694 -0.02166 0.04177 -0.01786 34 2PY -0.07942 0.00829 0.20910 0.09652 -0.00499 35 2PZ 0.04312 0.13749 -0.16382 -0.02081 0.00021 36 3S -0.00225 -0.01802 0.03754 -0.00729 -0.03141 37 3PX -0.02488 -0.02918 -0.01360 0.01993 -0.01316 38 3PY -0.02610 0.01771 0.07810 0.03341 0.00312 39 3PZ 0.01769 0.03176 -0.07457 -0.00724 0.00530 40 4XX 0.00012 -0.00104 -0.00170 -0.00001 0.00116 41 4YY 0.00095 0.00516 -0.00322 -0.00305 0.00191 42 4ZZ -0.00239 -0.00244 0.00555 0.00419 -0.00290 43 4XY 0.00108 -0.00339 0.00066 0.00002 -0.00143 44 4XZ 0.00359 0.00436 0.00058 -0.00171 0.00283 45 4YZ -0.00006 0.00949 0.00088 0.00228 -0.00138 46 4 C 1S 0.00539 0.02077 0.00240 0.00289 0.01814 47 2S -0.01176 -0.05021 -0.00297 -0.00410 -0.04182 48 2PX -0.11447 -0.13650 -0.07209 0.10997 -0.11339 49 2PY 0.00684 0.16864 -0.03211 -0.08136 0.08076 50 2PZ -0.07502 -0.07918 0.21204 0.03741 0.04832 51 3S -0.02093 -0.06352 -0.01118 -0.02367 -0.05557 52 3PX -0.04336 -0.07844 -0.03784 0.05331 -0.03300 53 3PY 0.00240 0.05526 -0.00227 -0.04206 0.02960 54 3PZ -0.03190 -0.04501 0.09416 0.03762 0.03569 55 4XX 0.00338 -0.00169 -0.00867 0.00154 0.00331 56 4YY -0.00032 0.00780 -0.00204 -0.00649 0.00308 57 4ZZ -0.00240 -0.00306 0.01046 0.00353 -0.00384 58 4XY 0.00628 0.00371 0.00031 0.00632 0.00275 59 4XZ 0.00571 -0.00083 -0.00014 -0.00461 0.00679 60 4YZ 0.00064 0.00344 -0.00309 0.00049 -0.00160 61 5 C 1S 0.00987 0.00261 0.00479 0.01174 0.00582 62 2S -0.02081 -0.00366 -0.00985 -0.02973 -0.00872 63 2PX 0.17347 0.04862 0.07900 -0.02341 0.23088 64 2PY 0.06672 0.01398 -0.11847 0.28307 0.00187 65 2PZ 0.09270 -0.20231 -0.10207 -0.03013 0.12513 66 3S -0.03479 -0.02784 -0.01850 -0.02527 -0.04927 67 3PX 0.08075 0.02174 0.03195 -0.01870 0.11942 68 3PY 0.02800 0.03129 -0.06208 0.13938 0.01313 69 3PZ 0.03884 -0.09124 -0.04817 -0.01766 0.05818 70 4XX 0.00993 -0.00642 -0.00641 0.00403 0.00499 71 4YY -0.00255 0.00293 0.00210 -0.01082 0.00157 72 4ZZ -0.00412 0.00558 0.00555 0.00959 -0.00415 73 4XY 0.00080 0.00017 0.00108 0.00210 0.01337 74 4XZ 0.01017 0.00276 -0.00139 -0.00188 0.01105 75 4YZ 0.00077 -0.01197 -0.00001 -0.00073 0.00905 76 6 C 1S 0.00987 -0.00261 0.00479 0.01174 -0.00582 77 2S -0.02081 0.00366 -0.00985 -0.02973 0.00871 78 2PX 0.17347 -0.04862 0.07900 -0.02341 -0.23088 79 2PY -0.06674 0.01393 0.11849 -0.28306 0.00189 80 2PZ 0.09268 0.20231 -0.10204 -0.03020 -0.12513 81 3S -0.03479 0.02784 -0.01850 -0.02527 0.04927 82 3PX 0.08075 -0.02174 0.03195 -0.01870 -0.11942 83 3PY -0.02801 0.03127 0.06209 -0.13938 0.01314 84 3PZ 0.03883 0.09125 -0.04816 -0.01769 -0.05817 85 4XX 0.00993 0.00642 -0.00641 0.00403 -0.00499 86 4YY -0.00255 -0.00292 0.00210 -0.01082 -0.00157 87 4ZZ -0.00412 -0.00559 0.00555 0.00959 0.00415 88 4XY -0.00080 0.00017 -0.00108 -0.00210 0.01337 89 4XZ 0.01017 -0.00276 -0.00139 -0.00188 -0.01105 90 4YZ -0.00077 -0.01197 0.00001 0.00073 0.00905 91 7 H 1S -0.00156 -0.08998 -0.01948 -0.06172 -0.03792 92 2S 0.00155 -0.09572 -0.01881 -0.04627 -0.04169 93 8 H 1S -0.00677 -0.07730 0.00202 0.02611 0.01243 94 2S -0.00868 -0.07779 0.00625 0.02874 0.01051 95 9 H 1S -0.00677 0.07730 0.00202 0.02611 -0.01243 96 2S -0.00868 0.07779 0.00625 0.02874 -0.01051 97 10 H 1S -0.00156 0.08998 -0.01948 -0.06172 0.03792 98 2S 0.00155 0.09572 -0.01880 -0.04627 0.04169 99 11 H 1S -0.04608 0.12859 0.03943 0.07668 -0.08071 100 2S -0.03826 0.11189 0.04699 0.07170 -0.07301 101 12 H 1S 0.12670 0.04034 -0.02627 0.03412 -0.17235 102 2S 0.11593 0.03538 -0.01979 0.03826 -0.16429 103 13 H 1S -0.04608 -0.12859 0.03943 0.07668 0.08071 104 2S -0.03826 -0.11189 0.04699 0.07170 0.07302 105 14 H 1S 0.12670 -0.04034 -0.02627 0.03412 0.17235 106 2S 0.11593 -0.03538 -0.01979 0.03826 0.16429 107 15 C 1S -0.01243 0.00832 0.00809 -0.00684 -0.03323 108 2S 0.02287 -0.00868 -0.02023 0.01510 0.06914 109 2PX 0.20118 0.01649 0.03100 0.00847 0.01253 110 2PY 0.00485 0.01291 -0.00914 -0.21582 0.02946 111 2PZ 0.00531 0.11228 -0.13718 0.00938 -0.01355 112 3S 0.05030 -0.08203 -0.02792 0.03923 0.12703 113 3PX 0.08252 0.01989 0.01141 0.01149 0.02312 114 3PY 0.00836 0.02382 -0.01265 -0.08577 0.00258 115 3PZ 0.01239 0.03056 -0.06096 0.00452 0.00736 116 4XX -0.01132 -0.00273 -0.01058 -0.00432 -0.00998 117 4YY 0.00266 0.00440 -0.00027 0.00862 -0.00302 118 4ZZ 0.00535 -0.00254 0.01297 -0.00596 0.00811 119 4XY 0.00173 0.00285 -0.00070 -0.00688 0.00651 120 4XZ 0.00539 -0.00389 0.00283 0.00196 -0.00269 121 4YZ -0.00095 0.00914 -0.00054 0.00115 -0.00207 122 16 O 1S -0.01994 0.00313 -0.01061 -0.02923 0.02889 123 2S 0.04555 -0.01132 0.02192 0.05706 -0.05988 124 2PX -0.17077 0.07301 -0.11334 -0.05188 0.02836 125 2PY 0.03877 0.01405 0.02387 0.15787 -0.16009 126 2PZ 0.13630 0.11431 0.04847 0.01649 0.13861 127 3S 0.07862 0.00591 0.04850 0.14557 -0.13304 128 3PX -0.10027 0.05897 -0.06422 -0.03672 0.02689 129 3PY 0.03695 0.00679 0.02478 0.10130 -0.10185 130 3PZ 0.08362 0.07614 0.03117 0.01340 0.09262 131 4XX -0.00196 0.00232 -0.00571 -0.00248 0.00334 132 4YY -0.00230 -0.00247 -0.00233 -0.01199 0.00753 133 4ZZ 0.00029 -0.00275 0.00370 -0.00062 0.00202 134 4XY 0.00772 -0.00256 0.00429 -0.00072 -0.00355 135 4XZ 0.00348 0.00430 -0.00048 -0.00093 0.00104 136 4YZ -0.00527 -0.00394 -0.00238 0.00116 -0.00532 137 17 C 1S 0.01832 0.00000 0.00735 0.02646 0.00000 138 2S -0.03815 0.00000 -0.01652 -0.06523 0.00000 139 2PX 0.10391 0.00000 0.12032 -0.07371 0.00000 140 2PY 0.00001 0.00115 0.00000 -0.00001 0.14509 141 2PZ -0.11683 0.00000 0.02334 0.09977 0.00002 142 3S -0.04276 0.00000 -0.00955 -0.07552 0.00000 143 3PX 0.04560 0.00000 0.04687 -0.04157 0.00000 144 3PY 0.00001 0.00603 0.00000 0.00000 0.04474 145 3PZ -0.04550 0.00000 0.00321 0.04356 0.00001 146 4XX -0.01217 0.00000 -0.01406 -0.00342 0.00000 147 4YY 0.02553 0.00000 0.01355 0.00564 0.00000 148 4ZZ -0.01306 0.00000 0.00036 0.00109 0.00000 149 4XY 0.00000 0.00472 0.00000 0.00000 0.01325 150 4XZ 0.00025 0.00000 -0.00094 0.00522 0.00000 151 4YZ 0.00001 0.00661 0.00000 0.00000 -0.00165 152 18 C 1S -0.01243 -0.00832 0.00809 -0.00684 0.03323 153 2S 0.02287 0.00868 -0.02023 0.01510 -0.06914 154 2PX 0.20118 -0.01649 0.03100 0.00847 -0.01253 155 2PY -0.00485 0.01293 0.00917 0.21582 0.02946 156 2PZ 0.00531 -0.11227 -0.13717 0.00943 0.01356 157 3S 0.05030 0.08203 -0.02792 0.03923 -0.12703 158 3PX 0.08252 -0.01989 0.01140 0.01149 -0.02312 159 3PY -0.00836 0.02382 0.01267 0.08577 0.00258 160 3PZ 0.01239 -0.03055 -0.06096 0.00454 -0.00736 161 4XX -0.01132 0.00273 -0.01058 -0.00432 0.00998 162 4YY 0.00266 -0.00440 -0.00027 0.00862 0.00302 163 4ZZ 0.00535 0.00254 0.01297 -0.00596 -0.00811 164 4XY -0.00173 0.00284 0.00070 0.00688 0.00651 165 4XZ 0.00539 0.00389 0.00283 0.00196 0.00269 166 4YZ 0.00095 0.00914 0.00054 -0.00115 -0.00207 167 19 H 1S 0.02304 -0.06748 0.08058 -0.05299 0.05785 168 2S 0.01725 -0.05760 0.08291 -0.04785 0.03926 169 20 H 1S -0.09078 0.00000 0.01204 0.02593 0.00000 170 2S -0.06712 0.00000 0.01803 0.03420 0.00000 171 21 H 1S -0.07203 0.00000 -0.09423 -0.00355 0.00000 172 2S -0.05242 0.00000 -0.08191 0.00651 0.00000 173 22 H 1S 0.02304 0.06748 0.08058 -0.05299 -0.05785 174 2S 0.01725 0.05760 0.08291 -0.04785 -0.03926 175 23 O 1S -0.01994 -0.00313 -0.01061 -0.02923 -0.02889 176 2S 0.04555 0.01132 0.02192 0.05706 0.05988 177 2PX -0.17077 -0.07301 -0.11334 -0.05188 -0.02836 178 2PY -0.03880 0.01407 -0.02388 -0.15787 -0.16006 179 2PZ 0.13629 -0.11431 0.04846 0.01646 -0.13864 180 3S 0.07862 -0.00591 0.04850 0.14557 0.13304 181 3PX -0.10027 -0.05897 -0.06422 -0.03672 -0.02689 182 3PY -0.03697 0.00680 -0.02479 -0.10131 -0.10183 183 3PZ 0.08361 -0.07613 0.03116 0.01338 -0.09264 184 4XX -0.00196 -0.00232 -0.00571 -0.00248 -0.00334 185 4YY -0.00230 0.00247 -0.00233 -0.01199 -0.00752 186 4ZZ 0.00029 0.00275 0.00370 -0.00062 -0.00202 187 4XY -0.00772 -0.00256 -0.00429 0.00072 -0.00354 188 4XZ 0.00347 -0.00430 -0.00048 -0.00093 -0.00104 189 4YZ 0.00527 -0.00394 0.00237 -0.00117 -0.00532 36 37 38 39 40 O O O O O Eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 1 1 C 1S -0.00384 -0.00389 0.00467 0.01341 -0.01598 2 2S 0.01026 0.00270 -0.01752 -0.01917 0.02829 3 2PX 0.10890 -0.11449 0.02119 0.00302 -0.15746 4 2PY -0.03257 -0.00116 -0.18717 -0.02489 0.02284 5 2PZ -0.01614 0.23590 0.02362 0.03905 -0.11531 6 3S 0.00193 0.06016 -0.00726 -0.11339 0.13260 7 3PX 0.07151 -0.05270 0.00505 -0.00107 -0.07381 8 3PY -0.03565 0.02842 -0.06395 -0.06023 0.04060 9 3PZ -0.01821 0.09718 0.03032 0.03574 -0.06957 10 4XX -0.00089 -0.00989 -0.00828 -0.00053 0.00233 11 4YY 0.00280 0.00097 0.01929 0.00076 -0.00015 12 4ZZ -0.00099 0.00778 -0.00856 0.00308 -0.00369 13 4XY 0.00176 -0.00307 -0.00049 0.00340 -0.00473 14 4XZ -0.00418 -0.00115 -0.00132 0.01059 0.00402 15 4YZ -0.00106 0.00753 -0.00284 0.00162 -0.00350 16 2 C 1S 0.00219 -0.01395 -0.00103 -0.00527 0.00646 17 2S -0.00549 0.04209 0.00598 0.00503 -0.00909 18 2PX 0.01868 -0.01005 0.00603 0.29690 -0.04143 19 2PY -0.00018 -0.02085 0.14098 0.00439 0.01003 20 2PZ 0.02742 -0.21544 0.02755 0.00295 0.06691 21 3S 0.01344 -0.01843 -0.02196 0.04032 -0.05257 22 3PX 0.01398 -0.00859 0.00157 0.20262 -0.00909 23 3PY 0.00807 -0.05443 0.05227 0.00051 0.01678 24 3PZ -0.00473 -0.05478 0.02914 -0.01074 0.04548 25 4XX 0.00001 -0.00065 0.00045 -0.00090 -0.00057 26 4YY 0.00178 -0.00143 0.00623 0.00017 0.00099 27 4ZZ 0.00017 -0.00140 -0.00931 -0.00211 0.00283 28 4XY -0.00149 0.00067 -0.00023 0.01295 0.00334 29 4XZ -0.00209 0.00260 0.00028 0.00047 0.00347 30 4YZ -0.00174 0.01834 0.00465 0.00164 -0.00585 31 3 C 1S -0.00219 0.01395 -0.00103 -0.00527 -0.00646 32 2S 0.00549 -0.04209 0.00598 0.00503 0.00909 33 2PX -0.01868 0.01005 0.00603 0.29690 0.04142 34 2PY -0.00017 -0.02090 -0.14099 -0.00439 0.01005 35 2PZ -0.02742 0.21543 0.02752 0.00294 -0.06691 36 3S -0.01344 0.01843 -0.02196 0.04033 0.05257 37 3PX -0.01398 0.00859 0.00157 0.20262 0.00908 38 3PY 0.00806 -0.05444 -0.05227 -0.00051 0.01679 39 3PZ 0.00473 0.05477 0.02913 -0.01074 -0.04548 40 4XX -0.00001 0.00065 0.00045 -0.00090 0.00057 41 4YY -0.00178 0.00142 0.00623 0.00017 -0.00099 42 4ZZ -0.00017 0.00141 -0.00931 -0.00211 -0.00283 43 4XY -0.00149 0.00067 0.00023 -0.01295 0.00334 44 4XZ 0.00209 -0.00260 0.00028 0.00046 -0.00347 45 4YZ -0.00174 0.01834 -0.00464 -0.00164 -0.00585 46 4 C 1S 0.00384 0.00389 0.00467 0.01341 0.01598 47 2S -0.01026 -0.00270 -0.01752 -0.01917 -0.02829 48 2PX -0.10890 0.11449 0.02119 0.00302 0.15746 49 2PY -0.03257 -0.00111 0.18717 0.02488 0.02281 50 2PZ 0.01613 -0.23590 0.02366 0.03906 0.11532 51 3S -0.00193 -0.06016 -0.00726 -0.11339 -0.13259 52 3PX -0.07151 0.05270 0.00505 -0.00107 0.07381 53 3PY -0.03565 0.02845 0.06394 0.06022 0.04058 54 3PZ 0.01820 -0.09717 0.03034 0.03575 0.06958 55 4XX 0.00089 0.00989 -0.00828 -0.00053 -0.00233 56 4YY -0.00280 -0.00098 0.01929 0.00076 0.00015 57 4ZZ 0.00099 -0.00777 -0.00856 0.00308 0.00369 58 4XY 0.00176 -0.00307 0.00049 -0.00341 -0.00473 59 4XZ 0.00418 0.00115 -0.00132 0.01059 -0.00402 60 4YZ -0.00106 0.00753 0.00284 -0.00162 -0.00350 61 5 C 1S -0.00086 -0.00815 -0.00568 0.01113 -0.00132 62 2S -0.00519 0.01886 0.01166 -0.02726 0.00023 63 2PX 0.11440 -0.10263 0.01250 0.03107 -0.07219 64 2PY -0.00588 0.01275 -0.17413 -0.02912 0.00535 65 2PZ 0.03129 0.18564 -0.02019 -0.05109 -0.02185 66 3S 0.02531 0.05059 0.02879 -0.03289 0.03305 67 3PX 0.04409 -0.06887 0.00738 0.00238 -0.05673 68 3PY -0.00751 0.00864 -0.08393 -0.03059 0.00225 69 3PZ 0.01526 0.08895 -0.01658 -0.00102 0.02000 70 4XX 0.00294 0.00904 -0.00714 -0.00400 -0.00588 71 4YY -0.00140 0.00021 0.00899 -0.00119 0.00062 72 4ZZ -0.00186 -0.01163 -0.00467 0.00591 0.00416 73 4XY 0.00755 -0.00595 -0.00374 -0.00083 -0.00465 74 4XZ 0.00505 0.00113 0.00020 -0.00186 -0.00552 75 4YZ 0.00196 0.01151 0.00280 -0.00019 -0.00110 76 6 C 1S 0.00086 0.00815 -0.00568 0.01113 0.00132 77 2S 0.00519 -0.01886 0.01166 -0.02726 -0.00023 78 2PX -0.11440 0.10263 0.01250 0.03107 0.07219 79 2PY -0.00587 0.01279 0.17413 0.02913 0.00535 80 2PZ -0.03129 -0.18564 -0.02015 -0.05109 0.02185 81 3S -0.02531 -0.05059 0.02879 -0.03289 -0.03305 82 3PX -0.04409 0.06887 0.00738 0.00238 0.05673 83 3PY -0.00751 0.00866 0.08394 0.03059 0.00225 84 3PZ -0.01527 -0.08895 -0.01656 -0.00101 -0.02000 85 4XX -0.00294 -0.00904 -0.00714 -0.00400 0.00588 86 4YY 0.00140 -0.00021 0.00899 -0.00119 -0.00062 87 4ZZ 0.00186 0.01163 -0.00467 0.00591 -0.00416 88 4XY 0.00755 -0.00595 0.00374 0.00083 -0.00465 89 4XZ -0.00505 -0.00113 0.00020 -0.00186 0.00552 90 4YZ 0.00196 0.01151 -0.00279 0.00018 -0.00110 91 7 H 1S 0.02558 0.01153 0.14800 0.00586 -0.00135 92 2S 0.00535 0.01457 0.17511 -0.00084 -0.01357 93 8 H 1S 0.01461 -0.11944 -0.04830 -0.01105 0.04202 94 2S 0.02048 -0.15340 -0.05857 -0.01306 0.05202 95 9 H 1S -0.01461 0.11944 -0.04830 -0.01105 -0.04202 96 2S -0.02048 0.15340 -0.05857 -0.01306 -0.05202 97 10 H 1S -0.02558 -0.01153 0.14800 0.00586 0.00135 98 2S -0.00535 -0.01457 0.17511 -0.00084 0.01357 99 11 H 1S -0.01999 -0.13155 -0.03110 0.02545 0.02620 100 2S -0.02018 -0.14900 -0.04241 0.05994 0.05088 101 12 H 1S -0.07813 -0.02439 -0.04275 -0.02077 0.05908 102 2S -0.08104 -0.02967 -0.04562 -0.00769 0.07241 103 13 H 1S 0.01999 0.13155 -0.03110 0.02545 -0.02620 104 2S 0.02018 0.14901 -0.04241 0.05994 -0.05088 105 14 H 1S 0.07813 0.02439 -0.04275 -0.02077 -0.05908 106 2S 0.08104 0.02967 -0.04562 -0.00769 -0.07241 107 15 C 1S 0.01247 -0.00192 -0.00742 -0.01592 0.00894 108 2S -0.02353 0.00733 0.01690 0.03652 -0.02522 109 2PX 0.13803 0.03657 -0.01920 0.01264 -0.07779 110 2PY 0.04140 0.01089 -0.27914 0.00932 0.00611 111 2PZ 0.00274 0.06403 -0.01299 0.01122 -0.14283 112 3S -0.07618 0.01247 0.04303 0.07119 -0.02580 113 3PX 0.01557 0.04430 -0.01832 0.05383 0.00913 114 3PY 0.07907 0.02048 -0.11702 0.01060 0.00402 115 3PZ 0.00664 0.01852 -0.02038 0.02334 -0.03585 116 4XX -0.01282 0.00488 -0.00934 -0.00912 -0.01354 117 4YY 0.00804 0.00081 0.01653 0.00287 0.00236 118 4ZZ 0.00328 -0.00619 -0.00899 0.00533 0.01246 119 4XY -0.00129 0.00064 -0.00062 0.00098 -0.00614 120 4XZ 0.00775 -0.00387 0.00100 -0.00999 -0.01342 121 4YZ 0.00340 0.00443 0.00537 0.00229 -0.00630 122 16 O 1S -0.02647 -0.00568 -0.02052 0.00242 0.00338 123 2S 0.04976 0.01037 0.03753 -0.00774 -0.00921 124 2PX -0.11439 0.07892 -0.08787 0.11285 0.16615 125 2PY 0.38118 0.05405 0.13168 0.01041 0.10189 126 2PZ 0.05530 0.09855 0.00886 0.25459 0.32130 127 3S 0.09550 0.03806 0.10502 0.01359 -0.01445 128 3PX -0.07573 0.05999 -0.06232 0.08480 0.13835 129 3PY 0.26021 0.03377 0.09301 -0.00282 0.07802 130 3PZ 0.03549 0.06905 0.01082 0.18352 0.23557 131 4XX 0.00022 0.00142 -0.00440 0.00589 0.00089 132 4YY -0.01784 -0.00343 -0.00835 -0.00098 -0.00617 133 4ZZ 0.00155 -0.00165 -0.00092 -0.00468 0.00500 134 4XY 0.01089 -0.00232 -0.00138 -0.00266 -0.00469 135 4XZ 0.00174 0.00256 -0.00050 0.00299 0.00186 136 4YZ -0.00089 -0.00359 0.00299 -0.00872 -0.01081 137 17 C 1S 0.00000 0.00000 0.02446 -0.00629 0.00000 138 2S 0.00000 0.00000 -0.06383 0.01896 0.00000 139 2PX 0.00000 0.00000 -0.04640 -0.05890 0.00000 140 2PY -0.12940 -0.02958 -0.00001 0.00001 0.00967 141 2PZ -0.00001 0.00000 0.08485 -0.09787 0.00000 142 3S 0.00000 0.00000 -0.07022 0.02126 0.00000 143 3PX 0.00000 0.00000 -0.02687 -0.02953 0.00000 144 3PY 0.02322 -0.00471 0.00000 0.00000 0.04007 145 3PZ 0.00000 0.00000 0.03379 0.02945 0.00000 146 4XX 0.00000 0.00000 -0.00564 0.01564 0.00000 147 4YY 0.00000 0.00000 0.00680 0.00669 0.00000 148 4ZZ 0.00000 0.00000 0.00194 -0.02447 0.00000 149 4XY -0.01795 0.00279 0.00000 0.00000 0.01170 150 4XZ 0.00000 0.00000 0.00285 0.00382 0.00000 151 4YZ 0.01363 0.00827 0.00000 0.00000 0.02199 152 18 C 1S -0.01247 0.00192 -0.00742 -0.01592 -0.00894 153 2S 0.02353 -0.00733 0.01690 0.03652 0.02522 154 2PX -0.13803 -0.03657 -0.01920 0.01264 0.07779 155 2PY 0.04140 0.01091 0.27915 -0.00932 0.00608 156 2PZ -0.00273 -0.06403 -0.01293 0.01122 0.14283 157 3S 0.07618 -0.01247 0.04303 0.07119 0.02580 158 3PX -0.01557 -0.04430 -0.01832 0.05383 -0.00913 159 3PY 0.07907 0.02049 0.11702 -0.01061 0.00401 160 3PZ -0.00662 -0.01851 -0.02036 0.02334 0.03585 161 4XX 0.01282 -0.00488 -0.00934 -0.00912 0.01354 162 4YY -0.00804 -0.00081 0.01653 0.00287 -0.00236 163 4ZZ -0.00328 0.00619 -0.00899 0.00533 -0.01246 164 4XY -0.00129 0.00064 0.00062 -0.00097 -0.00614 165 4XZ -0.00775 0.00387 0.00100 -0.00999 0.01342 166 4YZ 0.00340 0.00443 -0.00537 -0.00229 -0.00630 167 19 H 1S 0.00194 -0.04492 -0.06757 0.02609 0.10858 168 2S 0.00650 -0.06514 -0.08148 0.02618 0.14028 169 20 H 1S 0.00000 0.00000 0.02484 -0.11639 0.00000 170 2S 0.00000 0.00000 0.03953 -0.20667 0.00000 171 21 H 1S 0.00000 0.00000 -0.02034 0.08962 0.00000 172 2S 0.00000 0.00000 -0.00917 0.10375 0.00000 173 22 H 1S -0.00194 0.04492 -0.06757 0.02609 -0.10858 174 2S -0.00650 0.06514 -0.08148 0.02618 -0.14028 175 23 O 1S 0.02647 0.00568 -0.02052 0.00242 -0.00338 176 2S -0.04976 -0.01037 0.03753 -0.00774 0.00921 177 2PX 0.11439 -0.07892 -0.08787 0.11284 -0.16615 178 2PY 0.38119 0.05407 -0.13169 -0.01047 0.10196 179 2PZ -0.05522 -0.09854 0.00883 0.25458 -0.32129 180 3S -0.09550 -0.03806 0.10502 0.01359 0.01445 181 3PX 0.07573 -0.05999 -0.06232 0.08480 -0.13835 182 3PY 0.26022 0.03379 -0.09302 0.00278 0.07808 183 3PZ -0.03543 -0.06904 0.01080 0.18352 -0.23556 184 4XX -0.00022 -0.00142 -0.00440 0.00589 -0.00089 185 4YY 0.01784 0.00343 -0.00835 -0.00098 0.00617 186 4ZZ -0.00155 0.00165 -0.00092 -0.00467 -0.00500 187 4XY 0.01089 -0.00232 0.00138 0.00266 -0.00469 188 4XZ -0.00173 -0.00256 -0.00050 0.00299 -0.00187 189 4YZ -0.00089 -0.00359 -0.00299 0.00872 -0.01081 41 42 43 44 45 O V V V V Eigenvalues -- -0.23218 0.01747 0.07617 0.09738 0.11676 1 1 C 1S 0.01294 0.00214 0.03684 0.01702 0.00505 2 2S -0.01967 0.00184 -0.05760 -0.01935 -0.01874 3 2PX 0.11546 -0.00811 -0.00860 0.01734 0.01721 4 2PY -0.02093 -0.00004 0.07838 0.01469 0.11818 5 2PZ 0.03760 0.00208 0.00804 -0.01707 -0.04212 6 3S -0.11471 -0.05915 -0.48995 -0.29431 -0.07619 7 3PX 0.04223 0.12540 0.01706 0.10418 0.02565 8 3PY -0.05271 -0.01484 0.16162 -0.00931 0.44520 9 3PZ 0.04691 0.02604 -0.04502 0.05720 -0.00145 10 4XX 0.00334 -0.00435 0.00068 -0.01509 -0.00796 11 4YY 0.00032 0.00045 0.01305 0.00508 0.01244 12 4ZZ -0.00087 0.00418 -0.00724 0.01334 -0.00544 13 4XY 0.00167 0.00125 -0.00060 -0.00049 -0.00020 14 4XZ -0.01341 0.02552 0.00050 -0.00110 -0.00087 15 4YZ 0.00111 0.00035 0.00115 -0.00842 0.00660 16 2 C 1S -0.00327 -0.00012 0.02754 -0.01779 0.04150 17 2S 0.00180 0.00161 -0.07096 0.03236 -0.03883 18 2PX -0.24680 0.40536 -0.00438 -0.03710 0.02369 19 2PY 0.00491 -0.00173 0.03606 -0.01000 0.11096 20 2PZ -0.02536 0.02581 -0.03161 -0.04612 -0.15965 21 3S 0.02431 -0.00446 -0.20454 0.16122 -0.81067 22 3PX -0.18850 0.56190 0.01363 -0.02818 0.02066 23 3PY 0.00492 -0.00812 0.06152 -0.07460 0.27894 24 3PZ -0.03211 0.03734 -0.10393 -0.06421 -0.30529 25 4XX 0.00042 -0.00006 0.00463 -0.00342 -0.00461 26 4YY 0.00005 0.00023 -0.00484 0.00367 0.00195 27 4ZZ -0.00227 0.00016 0.00283 -0.00614 0.01022 28 4XY -0.01143 -0.02296 -0.00014 -0.00309 0.00201 29 4XZ -0.00299 0.00121 0.00031 -0.00183 -0.00063 30 4YZ -0.00028 -0.00143 -0.00860 -0.00214 -0.01697 31 3 C 1S -0.00327 0.00012 0.02754 -0.01779 0.04150 32 2S 0.00180 -0.00161 -0.07096 0.03236 -0.03883 33 2PX -0.24680 -0.40536 -0.00438 -0.03710 0.02369 34 2PY -0.00491 -0.00173 -0.03605 0.01001 -0.11093 35 2PZ -0.02536 -0.02581 -0.03162 -0.04612 -0.15967 36 3S 0.02431 0.00446 -0.20454 0.16122 -0.81067 37 3PX -0.18850 -0.56190 0.01363 -0.02818 0.02066 38 3PY -0.00492 -0.00811 -0.06150 0.07462 -0.27887 39 3PZ -0.03211 -0.03734 -0.10394 -0.06420 -0.30535 40 4XX 0.00042 0.00006 0.00463 -0.00342 -0.00461 41 4YY 0.00005 -0.00023 -0.00485 0.00367 0.00195 42 4ZZ -0.00227 -0.00016 0.00283 -0.00614 0.01023 43 4XY 0.01143 -0.02296 0.00014 0.00309 -0.00201 44 4XZ -0.00299 -0.00121 0.00031 -0.00183 -0.00064 45 4YZ 0.00028 -0.00143 0.00860 0.00214 0.01697 46 4 C 1S 0.01294 -0.00214 0.03684 0.01702 0.00505 47 2S -0.01967 -0.00184 -0.05760 -0.01935 -0.01874 48 2PX 0.11546 0.00811 -0.00860 0.01734 0.01721 49 2PY 0.02092 -0.00004 -0.07838 -0.01468 -0.11817 50 2PZ 0.03760 -0.00208 0.00803 -0.01707 -0.04215 51 3S -0.11471 0.05915 -0.48995 -0.29431 -0.07618 52 3PX 0.04223 -0.12540 0.01706 0.10418 0.02565 53 3PY 0.05270 -0.01483 -0.16161 0.00930 -0.44520 54 3PZ 0.04693 -0.02605 -0.04506 0.05720 -0.00155 55 4XX 0.00334 0.00435 0.00068 -0.01509 -0.00796 56 4YY 0.00032 -0.00045 0.01305 0.00507 0.01244 57 4ZZ -0.00087 -0.00418 -0.00724 0.01335 -0.00544 58 4XY -0.00167 0.00126 0.00060 0.00049 0.00020 59 4XZ -0.01341 -0.02552 0.00050 -0.00110 -0.00087 60 4YZ -0.00111 0.00035 -0.00115 0.00842 -0.00659 61 5 C 1S -0.01762 -0.02962 0.04454 0.04241 -0.01349 62 2S 0.03584 0.04903 -0.06058 -0.07343 0.01589 63 2PX -0.08208 -0.06876 -0.05970 -0.08792 0.07008 64 2PY 0.01743 0.04624 -0.06125 -0.04298 0.03173 65 2PZ 0.05554 0.05738 0.10104 -0.11384 -0.08006 66 3S 0.12078 0.30071 -0.67244 -0.54477 0.31841 67 3PX -0.06191 -0.05931 -0.18730 -0.31405 0.22746 68 3PY 0.03295 0.08676 -0.17541 -0.17132 0.18231 69 3PZ 0.03711 0.05343 0.23944 -0.32213 -0.24409 70 4XX -0.00075 0.00177 0.00088 0.01459 0.00343 71 4YY 0.00233 -0.00020 0.00109 -0.00436 0.00049 72 4ZZ -0.00294 -0.00825 0.00720 -0.00318 -0.00597 73 4XY 0.00006 -0.00321 0.00510 0.00734 0.00294 74 4XZ -0.00153 0.00146 0.00292 0.01071 -0.00774 75 4YZ 0.00136 0.00283 -0.00570 0.00830 -0.00263 76 6 C 1S -0.01762 0.02962 0.04454 0.04241 -0.01349 77 2S 0.03584 -0.04903 -0.06058 -0.07343 0.01589 78 2PX -0.08208 0.06876 -0.05970 -0.08792 0.07008 79 2PY -0.01745 0.04625 0.06123 0.04301 -0.03171 80 2PZ 0.05554 -0.05737 0.10105 -0.11383 -0.08007 81 3S 0.12077 -0.30071 -0.67244 -0.54477 0.31841 82 3PX -0.06191 0.05931 -0.18730 -0.31405 0.22746 83 3PY -0.03296 0.08677 0.17535 0.17139 -0.18226 84 3PZ 0.03711 -0.05341 0.23948 -0.32209 -0.24413 85 4XX -0.00075 -0.00177 0.00088 0.01459 0.00343 86 4YY 0.00233 0.00020 0.00109 -0.00436 0.00049 87 4ZZ -0.00294 0.00825 0.00720 -0.00318 -0.00597 88 4XY -0.00006 -0.00321 -0.00510 -0.00734 -0.00293 89 4XZ -0.00153 -0.00146 0.00292 0.01071 -0.00774 90 4YZ -0.00136 0.00282 0.00570 -0.00830 0.00263 91 7 H 1S 0.00221 0.00012 0.04322 0.02163 0.04382 92 2S 0.00107 0.00213 0.54378 0.17158 0.60438 93 8 H 1S -0.00675 -0.00242 0.02046 -0.01562 0.07461 94 2S -0.00823 -0.00334 0.34151 -0.06743 1.02288 95 9 H 1S -0.00675 0.00242 0.02046 -0.01562 0.07461 96 2S -0.00823 0.00334 0.34151 -0.06743 1.02288 97 10 H 1S 0.00221 -0.00012 0.04322 0.02163 0.04382 98 2S 0.00107 -0.00213 0.54378 0.17158 0.60438 99 11 H 1S -0.01935 -0.03778 0.02774 -0.04468 -0.01382 100 2S -0.03280 -0.14590 0.68244 -0.17075 -0.46378 101 12 H 1S -0.00994 -0.00587 0.01280 0.07389 -0.00929 102 2S -0.04234 0.11060 0.36450 0.92038 -0.21537 103 13 H 1S -0.01935 0.03778 0.02774 -0.04468 -0.01382 104 2S -0.03280 0.14590 0.68244 -0.17075 -0.46378 105 14 H 1S -0.00994 0.00587 0.01280 0.07389 -0.00929 106 2S -0.04234 -0.11060 0.36450 0.92038 -0.21537 107 15 C 1S 0.00905 0.02348 0.03642 0.01291 -0.00532 108 2S -0.02394 -0.04275 -0.06434 -0.05158 0.00382 109 2PX -0.08418 -0.07400 0.00371 0.11972 -0.03699 110 2PY -0.03776 -0.04406 -0.04820 0.00992 0.02224 111 2PZ -0.09037 -0.06369 0.13254 -0.13959 -0.09096 112 3S -0.03249 -0.23706 -0.47979 0.10443 0.17270 113 3PX -0.00247 -0.12927 0.01527 0.36669 -0.12448 114 3PY -0.03383 -0.08646 -0.12773 0.01390 0.13678 115 3PZ -0.01778 -0.09524 0.33040 -0.26795 -0.22264 116 4XX -0.01018 -0.00133 0.00288 0.01898 0.00110 117 4YY -0.00045 -0.00079 -0.00098 -0.01043 -0.00029 118 4ZZ 0.01216 0.00703 0.00432 -0.01232 -0.00043 119 4XY 0.00035 -0.00320 -0.00528 -0.01309 -0.00288 120 4XZ -0.01185 0.00005 -0.00262 -0.01259 0.00520 121 4YZ 0.00185 -0.00309 -0.00811 0.01027 -0.00257 122 16 O 1S 0.00122 0.00254 -0.00096 -0.03292 0.00330 123 2S -0.00579 -0.01318 -0.00551 0.05434 0.00160 124 2PX 0.11899 0.00001 0.00974 0.15638 0.01430 125 2PY 0.03164 -0.00160 0.00305 -0.05059 -0.00551 126 2PZ 0.24990 -0.01578 -0.03836 -0.04771 0.04105 127 3S 0.01087 -0.00849 0.01561 0.37220 -0.05829 128 3PX 0.09326 0.02672 0.01924 0.22728 -0.00663 129 3PY 0.02689 0.01374 0.03810 -0.10047 -0.01706 130 3PZ 0.19336 -0.00069 -0.05980 -0.06631 0.07210 131 4XX 0.00388 -0.00465 -0.00489 -0.01084 0.00020 132 4YY -0.00439 -0.00402 -0.00347 -0.00383 0.00533 133 4ZZ -0.00162 0.00127 -0.00306 -0.01121 0.00366 134 4XY -0.00370 -0.00147 -0.00236 -0.00098 0.00177 135 4XZ 0.00399 0.00283 0.00473 -0.00187 -0.00318 136 4YZ -0.00672 0.00160 -0.00064 0.00104 -0.00102 137 17 C 1S 0.00872 0.00000 0.01489 0.00123 -0.01073 138 2S -0.02085 0.00000 -0.02791 0.00816 0.03666 139 2PX -0.09356 0.00000 0.02801 -0.00516 -0.01628 140 2PY 0.00001 -0.01295 0.00000 0.00000 0.00000 141 2PZ -0.12992 0.00000 -0.02103 0.00564 -0.00487 142 3S -0.04466 0.00000 -0.18057 -0.04181 0.07437 143 3PX 0.00913 0.00000 0.08822 0.01030 -0.08963 144 3PY 0.00000 0.04694 0.00001 0.00000 0.00000 145 3PZ -0.01228 0.00001 -0.11659 0.04165 0.00469 146 4XX 0.02138 0.00000 0.00739 0.00583 -0.00077 147 4YY 0.00716 0.00000 -0.00139 -0.00965 0.00167 148 4ZZ -0.02723 0.00000 0.00285 0.00263 -0.00172 149 4XY 0.00000 0.00217 0.00000 0.00000 0.00000 150 4XZ 0.00696 0.00000 0.00080 -0.00430 -0.00144 151 4YZ 0.00000 0.00042 0.00000 0.00000 0.00000 152 18 C 1S 0.00905 -0.02348 0.03642 0.01291 -0.00532 153 2S -0.02394 0.04275 -0.06434 -0.05158 0.00382 154 2PX -0.08418 0.07400 0.00371 0.11972 -0.03699 155 2PY 0.03779 -0.04408 0.04817 -0.00989 -0.02222 156 2PZ -0.09037 0.06368 0.13255 -0.13959 -0.09097 157 3S -0.03249 0.23706 -0.47979 0.10443 0.17270 158 3PX -0.00247 0.12927 0.01527 0.36669 -0.12448 159 3PY 0.03383 -0.08648 0.12766 -0.01383 -0.13673 160 3PZ -0.01778 0.09522 0.33043 -0.26795 -0.22267 161 4XX -0.01018 0.00133 0.00288 0.01898 0.00110 162 4YY -0.00045 0.00079 -0.00099 -0.01042 -0.00029 163 4ZZ 0.01216 -0.00703 0.00433 -0.01233 -0.00043 164 4XY -0.00035 -0.00320 0.00528 0.01309 0.00288 165 4XZ -0.01185 -0.00005 -0.00261 -0.01259 0.00520 166 4YZ -0.00185 -0.00308 0.00810 -0.01027 0.00257 167 19 H 1S 0.05621 0.03121 0.02699 -0.04808 0.00412 168 2S 0.09259 0.10099 0.70802 -0.44120 -0.34323 169 20 H 1S -0.14217 0.00000 0.00938 0.01000 -0.01438 170 2S -0.16430 0.00000 0.20136 -0.00595 -0.03267 171 21 H 1S 0.11622 0.00000 0.01597 0.03445 -0.00612 172 2S 0.17645 0.00000 0.16328 0.08266 -0.15157 173 22 H 1S 0.05621 -0.03121 0.02699 -0.04808 0.00412 174 2S 0.09259 -0.10099 0.70802 -0.44120 -0.34323 175 23 O 1S 0.00122 -0.00254 -0.00096 -0.03292 0.00330 176 2S -0.00579 0.01318 -0.00551 0.05434 0.00160 177 2PX 0.11899 -0.00001 0.00974 0.15638 0.01430 178 2PY -0.03169 -0.00160 -0.00304 0.05060 0.00550 179 2PZ 0.24990 0.01578 -0.03836 -0.04770 0.04105 180 3S 0.01087 0.00849 0.01561 0.37220 -0.05828 181 3PX 0.09326 -0.02672 0.01924 0.22728 -0.00663 182 3PY -0.02693 0.01374 -0.03809 0.10049 0.01705 183 3PZ 0.19336 0.00069 -0.05980 -0.06629 0.07210 184 4XX 0.00388 0.00465 -0.00489 -0.01084 0.00020 185 4YY -0.00439 0.00402 -0.00347 -0.00383 0.00533 186 4ZZ -0.00161 -0.00127 -0.00306 -0.01121 0.00366 187 4XY 0.00370 -0.00147 0.00236 0.00098 -0.00177 188 4XZ 0.00399 -0.00283 0.00473 -0.00187 -0.00318 189 4YZ 0.00672 0.00160 0.00064 -0.00104 0.00102 46 47 48 49 50 V V V V V Eigenvalues -- 0.12680 0.13942 0.14529 0.14550 0.16194 1 1 C 1S 0.00860 0.00837 -0.02903 -0.03039 0.00224 2 2S 0.00295 -0.00805 0.03479 0.03171 -0.02756 3 2PX -0.01351 -0.02323 0.09703 -0.00613 0.00614 4 2PY 0.10785 0.02537 -0.01612 -0.18603 -0.08978 5 2PZ -0.02761 0.01772 0.00014 -0.03108 -0.05597 6 3S -0.38089 -0.12814 0.44685 0.68047 0.16530 7 3PX 0.10080 -0.01929 0.27509 -0.03625 0.09263 8 3PY 0.26845 0.09460 -0.10438 -0.62827 -0.14644 9 3PZ -0.12090 -0.01159 0.00485 0.05623 -0.34944 10 4XX -0.00958 0.00318 -0.00531 -0.01200 0.00401 11 4YY 0.00590 0.00179 0.00124 -0.00016 -0.00983 12 4ZZ 0.00479 -0.00275 -0.00154 0.00624 0.00447 13 4XY -0.00624 0.00278 0.00322 -0.00301 -0.00203 14 4XZ -0.00247 -0.00264 0.00987 -0.00021 -0.00124 15 4YZ -0.00319 -0.00032 0.00225 -0.00110 0.01315 16 2 C 1S 0.00139 -0.00441 0.01223 -0.02972 -0.06343 17 2S -0.00263 0.03659 -0.01092 0.04664 0.09873 18 2PX -0.03935 -0.08153 -0.04326 -0.00431 -0.02777 19 2PY 0.01743 0.00129 0.02256 -0.06971 -0.06428 20 2PZ -0.03065 0.03211 -0.01909 0.05305 0.06106 21 3S -0.07981 0.04369 -0.24179 0.55908 1.00657 22 3PX -0.04290 -0.02113 -0.11026 -0.02887 -0.04954 23 3PY -0.08901 -0.04975 0.12723 0.06565 -0.17357 24 3PZ -0.14248 0.03919 -0.03001 0.27624 0.38942 25 4XX -0.00078 -0.00654 0.00041 -0.00429 0.00020 26 4YY -0.00364 0.00456 -0.00045 0.00621 -0.00565 27 4ZZ 0.00286 0.00670 0.00304 -0.00340 -0.00144 28 4XY 0.00182 -0.00218 -0.00326 -0.00045 0.00134 29 4XZ 0.00132 -0.00022 -0.01349 0.00024 0.00041 30 4YZ 0.00031 -0.00072 0.00023 -0.00149 -0.00178 31 3 C 1S -0.00139 -0.00441 0.01223 0.02972 0.06343 32 2S 0.00263 0.03659 -0.01093 -0.04664 -0.09873 33 2PX 0.03935 -0.08153 -0.04326 0.00431 0.02777 34 2PY 0.01742 -0.00130 -0.02256 -0.06970 -0.06426 35 2PZ 0.03066 0.03211 -0.01910 -0.05307 -0.06107 36 3S 0.07981 0.04370 -0.24183 -0.55907 -1.00656 37 3PX 0.04290 -0.02113 -0.11026 0.02888 0.04954 38 3PY -0.08904 0.04974 -0.12722 0.06572 -0.17348 39 3PZ 0.14247 0.03921 -0.03006 -0.27622 -0.38946 40 4XX 0.00078 -0.00654 0.00041 0.00429 -0.00020 41 4YY 0.00364 0.00456 -0.00045 -0.00621 0.00565 42 4ZZ -0.00286 0.00670 0.00304 0.00340 0.00144 43 4XY 0.00182 0.00218 0.00326 -0.00045 0.00134 44 4XZ -0.00132 -0.00022 -0.01349 -0.00024 -0.00041 45 4YZ 0.00031 0.00071 -0.00023 -0.00149 -0.00178 46 4 C 1S -0.00860 0.00837 -0.02903 0.03039 -0.00223 47 2S -0.00295 -0.00805 0.03479 -0.03171 0.02756 48 2PX 0.01351 -0.02323 0.09703 0.00612 -0.00614 49 2PY 0.10784 -0.02537 0.01611 -0.18604 -0.08979 50 2PZ 0.02764 0.01771 0.00014 0.03104 0.05595 51 3S 0.38089 -0.12813 0.44681 -0.68050 -0.16531 52 3PX -0.10080 -0.01929 0.27510 0.03623 -0.09262 53 3PY 0.26843 -0.09459 0.10434 -0.62826 -0.14652 54 3PZ 0.12096 -0.01161 0.00487 -0.05637 0.34941 55 4XX 0.00958 0.00318 -0.00531 0.01200 -0.00401 56 4YY -0.00590 0.00179 0.00125 0.00016 0.00983 57 4ZZ -0.00479 -0.00275 -0.00154 -0.00624 -0.00447 58 4XY -0.00624 -0.00278 -0.00322 -0.00301 -0.00203 59 4XZ 0.00247 -0.00264 0.00987 0.00021 0.00124 60 4YZ -0.00319 0.00032 -0.00225 -0.00110 0.01316 61 5 C 1S -0.05133 0.01267 0.04132 0.01900 -0.06820 62 2S 0.05031 -0.00298 -0.05594 0.00737 0.06493 63 2PX 0.01743 -0.05015 0.13422 -0.07255 0.04979 64 2PY 0.05251 -0.02112 -0.04326 -0.03155 -0.08182 65 2PZ -0.02565 0.05785 0.17168 0.07301 -0.08090 66 3S 0.89017 -0.25690 -0.61808 -0.59326 1.24488 67 3PX 0.14468 -0.06623 0.38407 -0.13083 0.08217 68 3PY -0.03710 -0.05244 -0.22364 0.12512 -0.30850 69 3PZ -0.04037 0.11968 0.40478 0.21104 -0.31109 70 4XX -0.00931 -0.00081 0.00370 -0.00014 0.00298 71 4YY -0.00285 0.00279 -0.00437 -0.00022 -0.01653 72 4ZZ 0.00032 0.00434 0.00746 0.00506 0.00171 73 4XY -0.00084 0.00396 -0.00888 -0.00003 0.00391 74 4XZ -0.00341 0.00081 -0.00824 -0.00313 -0.00416 75 4YZ -0.00039 -0.00367 -0.00526 0.00150 -0.00212 76 6 C 1S 0.05133 0.01267 0.04132 -0.01900 0.06820 77 2S -0.05031 -0.00298 -0.05594 -0.00737 -0.06493 78 2PX -0.01743 -0.05015 0.13422 0.07254 -0.04979 79 2PY 0.05250 0.02110 0.04322 -0.03153 -0.08184 80 2PZ 0.02567 0.05786 0.17169 -0.07302 0.08088 81 3S -0.89017 -0.25690 -0.61805 0.59329 -1.24487 82 3PX -0.14468 -0.06624 0.38408 0.13081 -0.08216 83 3PY -0.03711 0.05241 0.22355 0.12516 -0.30857 84 3PZ 0.04036 0.11970 0.40482 -0.21104 0.31102 85 4XX 0.00931 -0.00081 0.00370 0.00014 -0.00298 86 4YY 0.00285 0.00279 -0.00437 0.00022 0.01654 87 4ZZ -0.00032 0.00434 0.00746 -0.00506 -0.00171 88 4XY -0.00085 -0.00396 0.00888 -0.00003 0.00390 89 4XZ 0.00341 0.00081 -0.00824 0.00313 0.00416 90 4YZ -0.00039 0.00367 0.00526 0.00150 -0.00212 91 7 H 1S 0.02861 0.00612 0.00544 -0.00421 -0.05709 92 2S 0.52010 0.16696 -0.25373 -0.95436 -0.38096 93 8 H 1S 0.00095 0.02634 0.01175 -0.00955 -0.03218 94 2S 0.11823 -0.10983 0.21303 -0.52544 -0.92824 95 9 H 1S -0.00095 0.02634 0.01175 0.00955 0.03218 96 2S -0.11824 -0.10983 0.21306 0.52542 0.92823 97 10 H 1S -0.02861 0.00612 0.00544 0.00421 0.05709 98 2S -0.52010 0.16695 -0.25368 0.95437 0.38096 99 11 H 1S 0.01118 0.02078 0.04559 0.01657 0.00683 100 2S -0.37686 0.30897 0.91607 0.43568 -0.61570 101 12 H 1S 0.03326 0.00334 -0.04839 0.01300 0.00672 102 2S 0.46500 0.11296 -0.48364 -0.16570 0.26323 103 13 H 1S -0.01118 0.02078 0.04559 -0.01658 -0.00683 104 2S 0.37686 0.30898 0.91605 -0.43573 0.61569 105 14 H 1S -0.03326 0.00334 -0.04840 -0.01299 -0.00672 106 2S -0.46500 0.11296 -0.48363 0.16573 -0.26324 107 15 C 1S -0.02624 -0.01396 -0.01676 0.00785 -0.04218 108 2S 0.06258 0.03824 0.03015 0.02410 0.04743 109 2PX -0.14392 -0.06823 0.11325 -0.09909 0.03620 110 2PY 0.18168 0.00800 0.02482 0.04043 -0.09259 111 2PZ 0.00503 0.00424 -0.12229 0.12894 -0.11119 112 3S 0.22706 0.09845 0.29945 -0.45498 0.78140 113 3PX -0.23771 -0.05681 0.32374 -0.22928 0.10725 114 3PY 0.32987 0.02536 0.06816 0.29530 -0.23611 115 3PZ -0.21745 -0.00024 -0.27849 0.33820 -0.43340 116 4XX -0.01198 -0.00525 0.00452 0.00059 0.00039 117 4YY 0.01257 0.00436 -0.00139 0.00481 -0.01377 118 4ZZ -0.00383 -0.00412 -0.00952 -0.00007 0.00587 119 4XY -0.00496 0.00167 -0.00290 -0.00597 -0.00096 120 4XZ 0.00616 0.00559 -0.00588 0.00475 0.00355 121 4YZ 0.00086 0.00108 0.00682 0.00227 -0.00308 122 16 O 1S 0.06413 0.00764 -0.02938 0.04879 -0.01167 123 2S -0.09329 0.00497 0.04261 -0.07170 0.01518 124 2PX 0.00180 -0.01940 0.08665 0.01866 -0.01575 125 2PY 0.07551 0.00891 -0.04580 0.03989 0.00322 126 2PZ -0.05363 -0.00428 -0.00797 -0.06813 0.03592 127 3S -0.73660 -0.10136 0.37244 -0.59745 0.15311 128 3PX 0.03036 0.03006 0.14851 0.02415 -0.00210 129 3PY 0.16451 -0.00609 -0.13722 0.13163 -0.00053 130 3PZ -0.08029 -0.03159 0.00363 -0.12659 0.07665 131 4XX 0.03387 0.01433 -0.00634 0.01933 -0.00531 132 4YY 0.01164 0.00847 -0.00464 0.01008 -0.00400 133 4ZZ 0.02240 0.00639 -0.01298 0.01594 -0.00434 134 4XY 0.00536 0.00335 -0.00063 0.00112 -0.00308 135 4XZ -0.00980 -0.01245 -0.00480 -0.00448 0.00145 136 4YZ 0.00028 -0.00053 0.00108 0.00246 0.00184 137 17 C 1S 0.00000 -0.11155 0.01901 0.00000 0.00000 138 2S 0.00000 0.17508 -0.00922 0.00000 0.00000 139 2PX 0.00000 -0.24839 -0.03643 0.00000 0.00000 140 2PY 0.32612 -0.00002 0.00001 0.23991 -0.07986 141 2PZ 0.00004 0.14599 -0.04031 0.00003 -0.00001 142 3S 0.00000 1.77810 -0.33814 0.00001 0.00000 143 3PX 0.00000 -0.67813 -0.12252 0.00000 0.00000 144 3PY 0.76064 -0.00005 0.00002 0.62605 -0.14697 145 3PZ 0.00009 0.42609 -0.05161 0.00007 -0.00001 146 4XX 0.00000 -0.01296 0.00076 0.00000 0.00000 147 4YY 0.00000 -0.00124 -0.00298 0.00000 0.00000 148 4ZZ 0.00000 -0.01126 0.00210 0.00000 0.00000 149 4XY -0.02240 0.00000 0.00000 -0.01428 0.00449 150 4XZ 0.00000 -0.00618 -0.00290 0.00000 0.00000 151 4YZ 0.01223 0.00000 0.00000 0.00753 -0.00281 152 18 C 1S 0.02624 -0.01396 -0.01676 -0.00785 0.04218 153 2S -0.06258 0.03824 0.03014 -0.02411 -0.04743 154 2PX 0.14392 -0.06823 0.11326 0.09908 -0.03620 155 2PY 0.18168 -0.00800 -0.02479 0.04046 -0.09261 156 2PZ -0.00499 0.00424 -0.12231 -0.12892 0.11117 157 3S -0.22706 0.09845 0.29948 0.45496 -0.78140 158 3PX 0.23771 -0.05681 0.32375 0.22926 -0.10725 159 3PY 0.32982 -0.02536 -0.06808 0.29538 -0.23621 160 3PZ 0.21753 -0.00024 -0.27853 -0.33812 0.43335 161 4XX 0.01198 -0.00525 0.00452 -0.00059 -0.00039 162 4YY -0.01257 0.00436 -0.00139 -0.00482 0.01377 163 4ZZ 0.00383 -0.00412 -0.00952 0.00008 -0.00587 164 4XY -0.00496 -0.00167 0.00290 -0.00597 -0.00096 165 4XZ -0.00617 0.00558 -0.00588 -0.00475 -0.00355 166 4YZ 0.00086 -0.00108 -0.00682 0.00227 -0.00308 167 19 H 1S -0.03709 -0.01279 -0.03776 -0.01631 0.01426 168 2S -0.50221 -0.08718 -0.57800 0.37684 -0.56057 169 20 H 1S 0.00000 -0.05258 0.01378 0.00000 0.00000 170 2S 0.00000 -1.20895 0.27787 -0.00001 0.00000 171 21 H 1S 0.00000 -0.06749 0.01463 0.00000 0.00000 172 2S 0.00000 -1.49654 -0.00265 0.00000 0.00000 173 22 H 1S 0.03709 -0.01279 -0.03776 0.01631 -0.01426 174 2S 0.50221 -0.08718 -0.57802 -0.37681 0.56057 175 23 O 1S -0.06413 0.00764 -0.02938 -0.04879 0.01167 176 2S 0.09329 0.00497 0.04261 0.07170 -0.01518 177 2PX -0.00180 -0.01940 0.08665 -0.01866 0.01575 178 2PY 0.07550 -0.00891 0.04581 0.03987 0.00323 179 2PZ 0.05365 -0.00428 -0.00796 0.06814 -0.03592 180 3S 0.73660 -0.10137 0.37248 0.59743 -0.15310 181 3PX -0.03036 0.03006 0.14851 -0.02416 0.00210 182 3PY 0.16450 0.00610 0.13723 0.13159 -0.00051 183 3PZ 0.08033 -0.03158 0.00367 0.12662 -0.07665 184 4XX -0.03387 0.01433 -0.00634 -0.01933 0.00531 185 4YY -0.01164 0.00847 -0.00464 -0.01008 0.00400 186 4ZZ -0.02240 0.00639 -0.01298 -0.01594 0.00434 187 4XY 0.00535 -0.00335 0.00063 0.00112 -0.00308 188 4XZ 0.00980 -0.01245 -0.00480 0.00448 -0.00145 189 4YZ 0.00028 0.00053 -0.00108 0.00246 0.00184 51 52 53 54 55 V V V V V Eigenvalues -- 0.16358 0.16520 0.18413 0.18544 0.19513 1 1 C 1S -0.10308 0.02653 -0.01481 -0.03222 -0.04203 2 2S 0.11423 -0.02811 0.01071 0.06861 0.08460 3 2PX -0.01099 -0.15089 -0.03495 -0.05180 0.04118 4 2PY -0.04526 -0.02385 0.01254 -0.06258 -0.10681 5 2PZ -0.02602 0.01265 -0.06756 0.05357 0.05778 6 3S 1.75355 -0.41276 0.26789 0.36780 0.45868 7 3PX -0.02907 -0.45807 -0.06205 -0.22964 0.22747 8 3PY -0.24107 -0.14261 0.14090 -0.45110 -0.65521 9 3PZ -0.04876 0.09458 -0.25294 -0.09529 0.20105 10 4XX -0.00760 0.01178 -0.00063 0.00599 0.00100 11 4YY -0.00041 -0.00564 -0.00019 0.00323 -0.00039 12 4ZZ -0.01001 -0.00080 -0.00283 -0.01277 -0.00648 13 4XY 0.00042 0.01400 0.00560 0.00806 -0.00921 14 4XZ -0.00409 -0.00112 -0.00306 0.00288 -0.00021 15 4YZ 0.00202 0.00208 0.00462 0.00003 -0.00481 16 2 C 1S 0.03470 0.00248 -0.00145 0.03892 0.05990 17 2S -0.03226 -0.05430 0.00233 -0.07109 -0.11884 18 2PX -0.00839 0.02463 -0.03971 0.05659 -0.05580 19 2PY 0.07219 0.01298 -0.01550 0.04965 0.04349 20 2PZ -0.00527 -0.02760 -0.00480 0.00178 -0.07272 21 3S -0.70145 0.01718 0.07482 -0.16958 -0.54989 22 3PX 0.01537 0.05415 0.02107 0.12555 -0.05921 23 3PY 0.35356 0.04087 -0.05041 0.33643 0.41647 24 3PZ 0.06207 -0.09424 -0.04056 -0.27134 -0.55865 25 4XX -0.00424 0.00546 -0.00046 -0.00051 -0.00091 26 4YY -0.00208 -0.00576 -0.00093 0.00716 0.01195 27 4ZZ 0.01215 -0.01188 0.00319 0.00846 -0.00024 28 4XY -0.00047 0.00829 -0.00056 -0.00187 0.00135 29 4XZ 0.00089 -0.00037 0.00285 -0.00054 -0.00030 30 4YZ 0.00633 0.00268 -0.00561 0.00302 0.00678 31 3 C 1S 0.03470 0.00248 -0.00145 -0.03892 -0.05990 32 2S -0.03226 -0.05430 0.00233 0.07109 0.11884 33 2PX -0.00839 0.02463 -0.03971 -0.05659 0.05580 34 2PY -0.07219 -0.01298 0.01550 0.04965 0.04347 35 2PZ -0.00529 -0.02760 -0.00479 -0.00177 0.07273 36 3S -0.70146 0.01718 0.07482 0.16958 0.54989 37 3PX 0.01538 0.05415 0.02107 -0.12555 0.05921 38 3PY -0.35357 -0.04085 0.05041 0.33637 0.41634 39 3PZ 0.06198 -0.09425 -0.04055 0.27142 0.55875 40 4XX -0.00424 0.00546 -0.00046 0.00051 0.00091 41 4YY -0.00208 -0.00576 -0.00093 -0.00716 -0.01195 42 4ZZ 0.01215 -0.01188 0.00319 -0.00846 0.00024 43 4XY 0.00047 -0.00829 0.00055 -0.00187 0.00135 44 4XZ 0.00089 -0.00037 0.00285 0.00054 0.00030 45 4YZ -0.00633 -0.00268 0.00561 0.00302 0.00677 46 4 C 1S -0.10308 0.02653 -0.01481 0.03222 0.04203 47 2S 0.11423 -0.02811 0.01071 -0.06861 -0.08460 48 2PX -0.01099 -0.15089 -0.03495 0.05180 -0.04118 49 2PY 0.04526 0.02384 -0.01253 -0.06257 -0.10679 50 2PZ -0.02601 0.01265 -0.06756 -0.05358 -0.05781 51 3S 1.75355 -0.41276 0.26789 -0.36780 -0.45868 52 3PX -0.02907 -0.45807 -0.06206 0.22964 -0.22747 53 3PY 0.24108 0.14259 -0.14084 -0.45113 -0.65516 54 3PZ -0.04870 0.09461 -0.25298 0.09518 -0.20120 55 4XX -0.00760 0.01178 -0.00063 -0.00599 -0.00100 56 4YY -0.00040 -0.00564 -0.00019 -0.00323 0.00039 57 4ZZ -0.01001 -0.00080 -0.00283 0.01277 0.00648 58 4XY -0.00042 -0.01400 -0.00560 0.00806 -0.00921 59 4XZ -0.00409 -0.00113 -0.00307 -0.00288 0.00020 60 4YZ -0.00202 -0.00208 -0.00462 0.00002 -0.00481 61 5 C 1S 0.04114 -0.00658 0.02327 0.04872 -0.08349 62 2S -0.02992 0.00676 -0.00985 -0.03504 0.08936 63 2PX -0.03679 -0.17339 -0.06256 -0.09318 0.04717 64 2PY -0.03882 0.00476 -0.03680 0.02842 -0.07505 65 2PZ -0.06502 0.05166 0.03297 -0.11875 -0.01689 66 3S -0.77947 0.06105 -0.49142 -0.99588 1.26203 67 3PX 0.03535 -0.46529 0.02012 -0.24788 0.17700 68 3PY -0.30342 0.02158 -0.12416 0.41182 -0.23313 69 3PZ -0.25376 0.27900 0.08216 -0.47722 0.01845 70 4XX 0.01297 -0.01049 0.00078 0.00146 -0.00149 71 4YY -0.00283 0.00063 0.00235 0.00667 -0.01872 72 4ZZ -0.00029 0.01030 0.00467 0.00001 -0.00268 73 4XY -0.00630 0.00976 -0.00052 -0.00247 0.00245 74 4XZ -0.00573 0.00480 -0.00352 0.00108 0.00498 75 4YZ 0.00626 -0.00988 -0.00692 -0.00368 -0.00247 76 6 C 1S 0.04114 -0.00658 0.02327 -0.04872 0.08349 77 2S -0.02992 0.00676 -0.00985 0.03504 -0.08936 78 2PX -0.03679 -0.17339 -0.06256 0.09318 -0.04717 79 2PY 0.03883 -0.00478 0.03680 0.02839 -0.07506 80 2PZ -0.06501 0.05166 0.03298 0.11875 0.01687 81 3S -0.77948 0.06104 -0.49143 0.99588 -1.26203 82 3PX 0.03535 -0.46529 0.02012 0.24788 -0.17700 83 3PY 0.30348 -0.02165 0.12414 0.41172 -0.23312 84 3PZ -0.25368 0.27900 0.08219 0.47732 -0.01851 85 4XX 0.01297 -0.01049 0.00078 -0.00146 0.00149 86 4YY -0.00283 0.00063 0.00234 -0.00667 0.01872 87 4ZZ -0.00030 0.01030 0.00467 -0.00001 0.00268 88 4XY 0.00630 -0.00976 0.00053 -0.00247 0.00245 89 4XZ -0.00573 0.00480 -0.00352 -0.00108 -0.00498 90 4YZ -0.00626 0.00988 0.00692 -0.00368 -0.00247 91 7 H 1S -0.01357 -0.02532 0.00028 -0.01132 -0.05181 92 2S -0.89753 -0.03376 0.02527 -0.61460 -0.94972 93 8 H 1S 0.01863 -0.03371 0.03316 0.04202 0.02691 94 2S 0.47165 0.12917 0.01098 0.58372 1.01461 95 9 H 1S 0.01863 -0.03371 0.03316 -0.04202 -0.02691 96 2S 0.47166 0.12918 0.01098 -0.58372 -1.01461 97 10 H 1S -0.01357 -0.02532 0.00028 0.01132 0.05181 98 2S -0.89753 -0.03376 0.02527 0.61460 0.94972 99 11 H 1S -0.02062 0.06542 0.02965 -0.01334 -0.02091 100 2S 0.04097 0.36251 0.34623 -0.27988 -0.45728 101 12 H 1S 0.02039 0.00990 -0.01111 -0.00524 -0.00344 102 2S 0.57284 0.33952 0.21316 -0.75123 0.52929 103 13 H 1S -0.02062 0.06542 0.02965 0.01334 0.02091 104 2S 0.04097 0.36251 0.34623 0.27988 0.45728 105 14 H 1S 0.02039 0.00990 -0.01111 0.00524 0.00344 106 2S 0.57284 0.33951 0.21315 0.75123 -0.52929 107 15 C 1S 0.03130 -0.03956 -0.01454 -0.06617 0.03533 108 2S -0.02623 0.06795 0.02612 0.07943 -0.02314 109 2PX -0.13087 -0.14092 -0.10846 0.02257 0.00742 110 2PY -0.02678 0.05550 0.02102 -0.02853 0.00900 111 2PZ 0.01426 -0.08193 -0.09114 -0.14154 0.01565 112 3S -0.62276 0.55469 0.24533 1.06085 -0.86482 113 3PX -0.33612 -0.26911 -0.33358 0.14544 -0.14672 114 3PY -0.27861 0.17883 0.13929 -0.01859 0.36888 115 3PZ -0.01948 -0.28411 -0.21853 -0.46697 0.02469 116 4XX 0.00398 -0.01218 -0.00264 -0.00039 0.00253 117 4YY -0.00598 0.00765 0.00502 -0.01285 0.00242 118 4ZZ 0.00517 0.00253 0.00073 -0.00474 -0.00172 119 4XY 0.01263 0.01504 0.01008 -0.00009 -0.00079 120 4XZ 0.00974 0.00915 0.00846 -0.00177 -0.00410 121 4YZ 0.00738 0.01076 -0.00164 -0.00457 -0.00069 122 16 O 1S -0.01293 0.03035 0.02423 0.01129 -0.00689 123 2S 0.01383 -0.06607 -0.03204 -0.01146 -0.00094 124 2PX -0.02712 -0.10445 -0.09410 0.03070 0.00065 125 2PY -0.03396 0.02097 0.05006 0.04874 -0.04501 126 2PZ 0.08125 0.10094 -0.00877 -0.01835 0.00602 127 3S 0.19395 -0.30379 -0.34123 -0.16380 0.12321 128 3PX -0.03055 -0.14604 -0.22135 0.06658 -0.01716 129 3PY -0.08752 0.05170 0.09930 0.07674 -0.08118 130 3PZ 0.10769 0.20937 -0.03987 0.00418 0.03027 131 4XX -0.00340 0.00612 0.00139 0.00835 -0.01049 132 4YY -0.00868 -0.00017 0.00687 0.00124 0.00045 133 4ZZ -0.00250 0.00440 0.01481 0.00666 -0.00724 134 4XY -0.00476 0.00726 -0.00365 -0.00399 0.00256 135 4XZ -0.00403 0.00067 -0.00230 -0.00499 0.00262 136 4YZ 0.00335 0.00780 -0.00522 0.00300 -0.00254 137 17 C 1S 0.03311 0.02153 -0.01078 0.00000 0.00000 138 2S -0.05589 -0.03895 0.00945 0.00000 0.00000 139 2PX -0.11114 -0.06574 0.31654 0.00000 0.00000 140 2PY -0.00001 0.00002 -0.00003 0.07131 -0.01562 141 2PZ 0.05502 -0.21351 0.28817 0.00001 0.00000 142 3S -0.35329 -0.42376 0.07517 0.00000 0.00000 143 3PX -0.38230 -0.16745 0.87082 0.00000 0.00000 144 3PY -0.00001 0.00006 -0.00008 0.28248 -0.18864 145 3PZ 0.10311 -0.56072 0.72571 0.00003 -0.00002 146 4XX -0.00396 -0.01317 0.00208 0.00000 0.00000 147 4YY 0.01139 0.01031 0.00221 0.00000 0.00000 148 4ZZ -0.00426 0.00438 -0.00757 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 -0.00704 0.00384 150 4XZ -0.00766 0.00355 0.00486 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00703 -0.00257 152 18 C 1S 0.03130 -0.03956 -0.01454 0.06617 -0.03533 153 2S -0.02623 0.06795 0.02612 -0.07943 0.02314 154 2PX -0.13087 -0.14092 -0.10846 -0.02257 -0.00742 155 2PY 0.02678 -0.05548 -0.02100 -0.02856 0.00900 156 2PZ 0.01426 -0.08195 -0.09115 0.14153 -0.01565 157 3S -0.62276 0.55469 0.24533 -1.06085 0.86482 158 3PX -0.33612 -0.26911 -0.33358 -0.14544 0.14672 159 3PY 0.27862 -0.17876 -0.13925 -0.01869 0.36889 160 3PZ -0.01942 -0.28414 -0.21856 0.46697 -0.02460 161 4XX 0.00398 -0.01218 -0.00264 0.00039 -0.00253 162 4YY -0.00598 0.00766 0.00502 0.01286 -0.00242 163 4ZZ 0.00517 0.00253 0.00073 0.00473 0.00172 164 4XY -0.01263 -0.01505 -0.01008 -0.00009 -0.00080 165 4XZ 0.00974 0.00914 0.00846 0.00177 0.00410 166 4YZ -0.00738 -0.01075 0.00164 -0.00457 -0.00070 167 19 H 1S 0.01288 -0.03840 -0.02305 -0.03983 -0.00162 168 2S 0.35716 -0.67637 -0.47042 -0.98360 0.23139 169 20 H 1S -0.01189 0.02187 -0.05335 0.00000 0.00000 170 2S 0.11649 0.95513 -1.23099 0.00000 0.00000 171 21 H 1S -0.02287 -0.04437 0.03614 0.00000 0.00000 172 2S -0.20086 -0.31751 1.35033 0.00000 0.00000 173 22 H 1S 0.01288 -0.03840 -0.02305 0.03983 0.00162 174 2S 0.35716 -0.67636 -0.47042 0.98360 -0.23139 175 23 O 1S -0.01293 0.03035 0.02423 -0.01129 0.00689 176 2S 0.01383 -0.06607 -0.03204 0.01146 0.00094 177 2PX -0.02712 -0.10445 -0.09410 -0.03070 -0.00065 178 2PY 0.03394 -0.02100 -0.05006 0.04874 -0.04501 179 2PZ 0.08126 0.10093 -0.00878 0.01836 -0.00603 180 3S 0.19394 -0.30379 -0.34123 0.16380 -0.12321 181 3PX -0.03055 -0.14604 -0.22135 -0.06658 0.01716 182 3PY 0.08749 -0.05175 -0.09929 0.07674 -0.08118 183 3PZ 0.10771 0.20936 -0.03990 -0.00416 -0.03029 184 4XX -0.00340 0.00612 0.00139 -0.00835 0.01049 185 4YY -0.00868 -0.00017 0.00686 -0.00124 -0.00045 186 4ZZ -0.00250 0.00440 0.01481 -0.00666 0.00724 187 4XY 0.00476 -0.00726 0.00365 -0.00399 0.00256 188 4XZ -0.00402 0.00067 -0.00230 0.00499 -0.00262 189 4YZ -0.00335 -0.00780 0.00522 0.00300 -0.00255 56 57 58 59 60 V V V V V Eigenvalues -- 0.20679 0.21161 0.22474 0.22840 0.23840 1 1 C 1S 0.00880 0.01994 -0.05629 -0.02249 -0.02709 2 2S 0.00003 -0.01639 0.04635 0.04285 0.01062 3 2PX -0.26641 0.06516 -0.05637 -0.05295 -0.01282 4 2PY -0.06339 -0.17721 0.16664 -0.03953 -0.01111 5 2PZ 0.01983 0.15882 0.20947 -0.04927 -0.18156 6 3S -0.19700 -0.32875 1.06694 0.30067 0.52173 7 3PX -0.99063 0.22421 -0.29485 -0.18167 -0.36657 8 3PY -0.39005 -0.76090 0.78025 -0.31639 -0.00388 9 3PZ 0.11209 0.71514 0.85617 0.00918 -0.66073 10 4XX -0.00406 0.00742 0.00022 -0.01374 -0.01120 11 4YY 0.00385 -0.00307 0.00509 0.00569 0.00083 12 4ZZ 0.00286 -0.00240 -0.01530 0.00554 0.00294 13 4XY 0.00744 -0.00544 0.00489 0.01339 0.00494 14 4XZ -0.00660 0.00379 0.00041 -0.00720 -0.00500 15 4YZ -0.00133 -0.00411 -0.01589 -0.00514 0.00839 16 2 C 1S 0.00551 0.03080 0.04808 0.00780 -0.01968 17 2S 0.01812 -0.06651 -0.03921 -0.01923 0.00971 18 2PX 0.01409 -0.01099 0.01100 0.01475 0.05460 19 2PY 0.04631 0.11509 0.05041 -0.00750 -0.06088 20 2PZ -0.05187 -0.06889 0.22439 -0.01380 -0.06037 21 3S -0.22484 -0.72188 -0.98322 -0.07805 0.44186 22 3PX 0.14322 -0.01309 -0.04050 0.11158 0.05606 23 3PY 0.14041 0.44356 0.30359 -0.00083 -0.17651 24 3PZ -0.16209 -0.22203 0.88799 -0.06055 -0.17382 25 4XX -0.00261 0.00714 -0.00430 0.00004 0.00177 26 4YY 0.00651 0.00161 -0.00683 0.00208 -0.00302 27 4ZZ 0.00198 -0.01219 0.01976 -0.00244 -0.00352 28 4XY 0.01335 -0.00714 0.00222 0.00148 0.00717 29 4XZ 0.00538 0.00146 -0.00129 0.00204 0.00064 30 4YZ 0.00020 0.00874 0.02568 0.00093 -0.01354 31 3 C 1S 0.00551 0.03080 0.04808 -0.00780 -0.01968 32 2S 0.01812 -0.06651 -0.03921 0.01923 0.00971 33 2PX 0.01409 -0.01099 0.01100 -0.01475 0.05460 34 2PY -0.04630 -0.11507 -0.05046 -0.00750 0.06089 35 2PZ -0.05188 -0.06891 0.22438 0.01380 -0.06036 36 3S -0.22483 -0.72188 -0.98322 0.07806 0.44186 37 3PX 0.14322 -0.01309 -0.04050 -0.11158 0.05606 38 3PY -0.14037 -0.44351 -0.30379 -0.00084 0.17655 39 3PZ -0.16212 -0.22213 0.88792 0.06055 -0.17378 40 4XX -0.00261 0.00714 -0.00430 -0.00004 0.00177 41 4YY 0.00651 0.00161 -0.00682 -0.00208 -0.00303 42 4ZZ 0.00198 -0.01220 0.01975 0.00244 -0.00352 43 4XY -0.01335 0.00714 -0.00222 0.00148 -0.00717 44 4XZ 0.00538 0.00146 -0.00129 -0.00204 0.00064 45 4YZ -0.00020 -0.00874 -0.02568 0.00093 0.01354 46 4 C 1S 0.00880 0.01994 -0.05629 0.02249 -0.02709 47 2S 0.00003 -0.01639 0.04635 -0.04286 0.01062 48 2PX -0.26641 0.06516 -0.05637 0.05295 -0.01282 49 2PY 0.06339 0.17717 -0.16669 -0.03954 0.01116 50 2PZ 0.01984 0.15886 0.20944 0.04926 -0.18155 51 3S -0.19699 -0.32875 1.06694 -0.30068 0.52174 52 3PX -0.99063 0.22421 -0.29485 0.18167 -0.36657 53 3PY 0.39003 0.76074 -0.78044 -0.31638 0.00403 54 3PZ 0.11218 0.71531 0.85600 -0.00926 -0.66073 55 4XX -0.00406 0.00742 0.00022 0.01374 -0.01120 56 4YY 0.00385 -0.00308 0.00508 -0.00569 0.00083 57 4ZZ 0.00286 -0.00240 -0.01529 -0.00554 0.00294 58 4XY -0.00744 0.00544 -0.00489 0.01339 -0.00494 59 4XZ -0.00660 0.00380 0.00041 0.00720 -0.00500 60 4YZ 0.00133 0.00411 0.01589 -0.00514 -0.00839 61 5 C 1S -0.04842 -0.01308 -0.00109 0.02652 0.01073 62 2S 0.02385 0.01287 -0.00738 -0.01164 -0.02902 63 2PX 0.00430 -0.04630 -0.00998 0.16324 0.04421 64 2PY 0.09138 0.00597 0.04872 0.18404 0.01069 65 2PZ 0.09707 -0.00602 0.01872 0.17381 0.00696 66 3S 1.05391 0.24505 0.12887 -0.56091 -0.13042 67 3PX -0.36785 -0.37609 0.03567 0.72602 0.19503 68 3PY 0.29322 -0.02412 0.14601 0.90460 -0.07621 69 3PZ 0.40563 -0.02838 -0.10600 0.66701 0.10326 70 4XX -0.00113 -0.01234 0.00380 -0.00896 0.01266 71 4YY -0.00562 0.00176 -0.00798 0.01400 -0.00646 72 4ZZ -0.00414 0.01139 0.00143 -0.00286 -0.00969 73 4XY 0.01129 0.00009 0.01774 0.00556 -0.01084 74 4XZ 0.01928 0.00606 -0.01107 -0.00313 0.00020 75 4YZ -0.01095 0.00905 0.00133 0.00505 -0.00477 76 6 C 1S -0.04842 -0.01308 -0.00109 -0.02652 0.01073 77 2S 0.02385 0.01287 -0.00738 0.01164 -0.02902 78 2PX 0.00430 -0.04630 -0.00999 -0.16324 0.04421 79 2PY -0.09140 -0.00597 -0.04872 0.18408 -0.01069 80 2PZ 0.09705 -0.00602 0.01871 -0.17377 0.00696 81 3S 1.05391 0.24505 0.12887 0.56091 -0.13042 82 3PX -0.36785 -0.37609 0.03566 -0.72602 0.19503 83 3PY -0.29332 0.02413 -0.14598 0.90476 0.07617 84 3PZ 0.40557 -0.02837 -0.10604 -0.66680 0.10328 85 4XX -0.00113 -0.01234 0.00380 0.00896 0.01266 86 4YY -0.00562 0.00177 -0.00798 -0.01400 -0.00647 87 4ZZ -0.00414 0.01138 0.00143 0.00286 -0.00969 88 4XY -0.01130 -0.00009 -0.01774 0.00556 0.01084 89 4XZ 0.01928 0.00606 -0.01108 0.00313 0.00020 90 4YZ 0.01095 -0.00906 -0.00134 0.00504 0.00477 91 7 H 1S 0.01123 -0.02826 0.03617 0.00918 -0.00498 92 2S -0.31723 -0.76601 0.46470 -0.39378 -0.16692 93 8 H 1S 0.01159 -0.02762 -0.04129 -0.01070 0.02760 94 2S 0.33437 0.75698 -0.38583 0.08891 -0.05454 95 9 H 1S 0.01159 -0.02762 -0.04129 0.01070 0.02760 96 2S 0.33437 0.75698 -0.38583 -0.08891 -0.05454 97 10 H 1S 0.01123 -0.02826 0.03617 -0.00918 -0.00498 98 2S -0.31723 -0.76601 0.46470 0.39378 -0.16692 99 11 H 1S 0.01798 0.01603 0.02447 0.00727 -0.02011 100 2S 0.01327 -0.07342 -0.02680 0.55493 0.10086 101 12 H 1S 0.05848 0.00570 0.01673 0.06848 0.00227 102 2S -0.37139 0.17946 -0.04039 1.28493 -0.09537 103 13 H 1S 0.01798 0.01603 0.02447 -0.00727 -0.02011 104 2S 0.01327 -0.07342 -0.02681 -0.55493 0.10085 105 14 H 1S 0.05848 0.00570 0.01673 -0.06848 0.00227 106 2S -0.37139 0.17946 -0.04041 -1.28493 -0.09537 107 15 C 1S 0.05457 -0.03171 0.01886 -0.06268 0.05314 108 2S -0.07605 0.03311 -0.03372 0.10214 -0.07778 109 2PX 0.06157 0.09385 0.03441 0.06958 -0.00553 110 2PY -0.07562 0.03706 0.01670 0.00080 -0.13690 111 2PZ -0.07251 0.07568 -0.06479 0.00474 -0.08351 112 3S -0.91430 0.67774 -0.20944 0.80012 -0.88693 113 3PX 0.21337 0.49901 -0.04926 0.19578 -0.21391 114 3PY -0.42085 0.16369 0.02668 -0.05990 -0.26789 115 3PZ -0.32715 0.24209 -0.36744 -0.12288 -0.28895 116 4XX 0.00954 -0.01148 0.00143 -0.01478 0.00857 117 4YY -0.00920 0.00641 -0.00806 -0.00726 0.00730 118 4ZZ 0.00092 0.00448 0.00872 0.00491 -0.00574 119 4XY 0.00089 -0.00999 -0.01991 0.00240 -0.00300 120 4XZ -0.00358 -0.00820 0.00973 0.00199 0.00108 121 4YZ 0.02274 -0.00816 0.00994 -0.00225 0.01670 122 16 O 1S -0.04487 0.03069 0.01416 -0.00637 0.03669 123 2S 0.04502 -0.03763 -0.01173 -0.00174 -0.03839 124 2PX 0.08024 0.00564 0.07973 -0.07247 0.17567 125 2PY -0.09027 0.12461 0.05293 0.00459 0.21291 126 2PZ -0.05235 -0.10471 -0.00737 0.02631 -0.02675 127 3S 0.67402 -0.40548 -0.21417 0.12665 -0.59545 128 3PX 0.22803 0.04004 0.13948 -0.08080 0.33046 129 3PY -0.16888 0.24350 0.16767 -0.02707 0.49968 130 3PZ -0.10181 -0.18910 -0.02400 0.05494 -0.07797 131 4XX -0.01946 0.01737 0.00367 0.00148 0.00714 132 4YY -0.01783 0.01013 0.00439 -0.00577 0.01136 133 4ZZ -0.02034 0.00987 0.01032 -0.00829 0.02228 134 4XY -0.00442 0.00506 0.00787 -0.00198 0.00651 135 4XZ 0.00000 0.00456 0.00571 -0.00023 0.01365 136 4YZ 0.00504 -0.00749 -0.00042 0.00044 0.00377 137 17 C 1S 0.02050 -0.07675 -0.03852 0.00000 -0.10142 138 2S -0.04598 0.13122 0.07439 0.00000 0.13136 139 2PX -0.01241 0.12960 0.12509 0.00000 0.09561 140 2PY -0.00002 0.00001 0.00001 -0.07965 0.00002 141 2PZ 0.17323 -0.05362 -0.05636 -0.00001 -0.19836 142 3S -0.14593 0.98469 0.43930 0.00000 1.46924 143 3PX -0.06949 0.53551 0.35909 0.00000 0.53781 144 3PY -0.00004 0.00002 0.00003 -0.21169 0.00009 145 3PZ 0.39415 -0.20239 -0.25980 -0.00002 -0.83572 146 4XX 0.00000 0.00703 -0.00118 0.00000 0.00874 147 4YY -0.00178 -0.01434 -0.00560 0.00000 -0.02434 148 4ZZ 0.00124 0.00314 0.00824 0.00000 0.01292 149 4XY 0.00000 0.00000 0.00000 0.00054 0.00000 150 4XZ -0.01356 0.01767 0.00631 0.00000 0.02150 151 4YZ 0.00000 0.00000 0.00000 -0.00521 0.00000 152 18 C 1S 0.05457 -0.03171 0.01886 0.06268 0.05314 153 2S -0.07605 0.03311 -0.03372 -0.10214 -0.07778 154 2PX 0.06157 0.09385 0.03441 -0.06958 -0.00553 155 2PY 0.07563 -0.03707 -0.01668 0.00080 0.13692 156 2PZ -0.07250 0.07567 -0.06479 -0.00474 -0.08348 157 3S -0.91430 0.67774 -0.20945 -0.80012 -0.88693 158 3PX 0.21337 0.49901 -0.04926 -0.19577 -0.21391 159 3PY 0.42092 -0.16375 -0.02660 -0.05992 0.26795 160 3PZ -0.32706 0.24205 -0.36745 0.12287 -0.28888 161 4XX 0.00954 -0.01148 0.00143 0.01478 0.00857 162 4YY -0.00919 0.00641 -0.00805 0.00726 0.00731 163 4ZZ 0.00091 0.00448 0.00872 -0.00491 -0.00575 164 4XY -0.00089 0.00999 0.01991 0.00240 0.00300 165 4XZ -0.00358 -0.00819 0.00974 -0.00199 0.00108 166 4YZ -0.02274 0.00816 -0.00994 -0.00225 -0.01670 167 19 H 1S -0.03586 0.01358 0.00434 -0.00638 -0.07193 168 2S 0.14850 -0.03696 -0.17263 -0.45277 0.08935 169 20 H 1S -0.00199 0.00018 0.02538 0.00000 0.04498 170 2S -0.38814 -0.35430 -0.00917 0.00000 0.15314 171 21 H 1S 0.01375 0.02806 0.01606 0.00000 0.05222 172 2S 0.25444 0.00576 0.12558 0.00000 -0.42542 173 22 H 1S -0.03586 0.01358 0.00434 0.00638 -0.07193 174 2S 0.14850 -0.03696 -0.17263 0.45277 0.08936 175 23 O 1S -0.04487 0.03069 0.01416 0.00637 0.03669 176 2S 0.04502 -0.03763 -0.01173 0.00174 -0.03839 177 2PX 0.08024 0.00564 0.07973 0.07247 0.17567 178 2PY 0.09028 -0.12458 -0.05293 0.00459 -0.21290 179 2PZ -0.05233 -0.10474 -0.00738 -0.02631 -0.02680 180 3S 0.67402 -0.40548 -0.21417 -0.12664 -0.59545 181 3PX 0.22803 0.04004 0.13949 0.08080 0.33046 182 3PY 0.16891 -0.24345 -0.16766 -0.02705 -0.49966 183 3PZ -0.10177 -0.18915 -0.02404 -0.05495 -0.07808 184 4XX -0.01946 0.01737 0.00367 -0.00148 0.00714 185 4YY -0.01782 0.01012 0.00439 0.00577 0.01136 186 4ZZ -0.02034 0.00987 0.01032 0.00829 0.02228 187 4XY 0.00442 -0.00506 -0.00787 -0.00198 -0.00651 188 4XZ 0.00000 0.00456 0.00571 0.00023 0.01365 189 4YZ -0.00504 0.00749 0.00042 0.00044 -0.00378 61 62 63 64 65 V V V V V Eigenvalues -- 0.23983 0.25682 0.28436 0.31690 0.34493 1 1 C 1S 0.02444 -0.02201 -0.07373 -0.04098 -0.00973 2 2S -0.01418 0.01349 0.08174 0.00968 -0.00817 3 2PX -0.07074 -0.02587 0.07183 -0.04408 0.29770 4 2PY 0.00875 -0.00754 0.10299 0.05485 0.00722 5 2PZ 0.01882 0.00236 -0.10614 0.06321 0.07754 6 3S -0.61335 0.67081 1.44612 1.30154 0.42903 7 3PX 0.03171 0.12090 0.27100 -0.20940 1.44097 8 3PY 0.08333 -0.00163 0.40110 0.50057 0.32314 9 3PZ -0.04604 0.21550 -0.81424 0.26917 0.49536 10 4XX 0.00746 -0.00086 -0.02288 0.01671 0.00645 11 4YY -0.01168 0.01175 0.01488 0.00643 -0.00154 12 4ZZ 0.00752 -0.01214 0.00035 -0.02589 -0.00377 13 4XY -0.01199 -0.01938 -0.00285 0.00885 -0.01300 14 4XZ -0.00676 -0.00335 0.00041 -0.00618 0.01706 15 4YZ 0.00769 -0.01139 0.02025 0.00562 -0.00773 16 2 C 1S 0.00098 0.00768 -0.04656 -0.00589 0.02167 17 2S -0.00432 0.00340 0.06351 -0.00369 -0.00619 18 2PX 0.05712 0.03791 0.01715 0.00122 -0.16357 19 2PY -0.01775 0.02530 0.07655 0.11510 0.00322 20 2PZ -0.09863 0.13777 -0.09561 0.13258 0.07284 21 3S -0.08461 -0.14099 1.33113 0.47154 -0.67814 22 3PX 0.18437 0.04089 -0.04481 0.04338 -0.44023 23 3PY -0.02431 -0.02553 1.03358 0.88841 -0.17041 24 3PZ -0.48770 0.72536 -0.32665 0.80433 0.55756 25 4XX -0.00244 0.00250 -0.00932 -0.00338 0.00196 26 4YY 0.00385 -0.00378 -0.01028 -0.01297 0.00251 27 4ZZ -0.00189 0.00447 0.02027 0.01302 -0.00176 28 4XY -0.00184 -0.00226 -0.00171 0.00214 0.00143 29 4XZ 0.00828 0.00687 -0.00436 0.00259 -0.01271 30 4YZ 0.00556 -0.00690 0.00159 -0.00618 -0.00293 31 3 C 1S -0.00098 -0.00768 0.04656 0.00589 -0.02167 32 2S 0.00432 -0.00340 -0.06351 0.00369 0.00619 33 2PX -0.05712 -0.03791 -0.01715 -0.00122 0.16357 34 2PY -0.01777 0.02533 0.07653 0.11513 0.00324 35 2PZ 0.09862 -0.13777 0.09563 -0.13255 -0.07284 36 3S 0.08460 0.14098 -1.33113 -0.47154 0.67814 37 3PX -0.18437 -0.04089 0.04481 -0.04338 0.44023 38 3PY -0.02443 -0.02536 1.03350 0.88859 -0.17028 39 3PZ 0.48770 -0.72536 0.32688 -0.80413 -0.55760 40 4XX 0.00244 -0.00250 0.00932 0.00338 -0.00196 41 4YY -0.00385 0.00378 0.01028 0.01298 -0.00251 42 4ZZ 0.00189 -0.00448 -0.02027 -0.01302 0.00176 43 4XY -0.00184 -0.00226 -0.00171 0.00214 0.00143 44 4XZ -0.00828 -0.00687 0.00436 -0.00258 0.01271 45 4YZ 0.00556 -0.00689 0.00160 -0.00618 -0.00293 46 4 C 1S -0.02444 0.02201 0.07373 0.04098 0.00973 47 2S 0.01418 -0.01349 -0.08174 -0.00968 0.00817 48 2PX 0.07074 0.02587 -0.07183 0.04408 -0.29769 49 2PY 0.00875 -0.00754 0.10296 0.05487 0.00723 50 2PZ -0.01881 -0.00236 0.10616 -0.06320 -0.07754 51 3S 0.61334 -0.67081 -1.44612 -1.30154 -0.42903 52 3PX -0.03171 -0.12090 -0.27100 0.20940 -1.44097 53 3PY 0.08332 -0.00158 0.40092 0.50063 0.32325 54 3PZ 0.04606 -0.21550 0.81433 -0.26905 -0.49529 55 4XX -0.00746 0.00086 0.02288 -0.01671 -0.00645 56 4YY 0.01168 -0.01175 -0.01489 -0.00644 0.00154 57 4ZZ -0.00751 0.01214 -0.00034 0.02589 0.00376 58 4XY -0.01199 -0.01938 -0.00285 0.00885 -0.01299 59 4XZ 0.00676 0.00334 -0.00041 0.00618 -0.01706 60 4YZ 0.00770 -0.01140 0.02025 0.00561 -0.00773 61 5 C 1S -0.00886 0.00186 -0.05130 -0.01109 -0.01526 62 2S 0.00565 0.00116 0.03735 -0.04042 -0.00439 63 2PX 0.02837 -0.04981 -0.19946 0.14666 -0.10695 64 2PY -0.29396 -0.03549 0.02832 0.01226 0.12556 65 2PZ 0.16760 0.05776 0.09173 0.00022 0.14511 66 3S 0.19863 -0.03912 0.99364 0.58073 0.49723 67 3PX 0.17464 -0.13987 -1.01757 0.05330 -0.57728 68 3PY -1.13505 -0.10856 -0.12559 -0.11109 0.46437 69 3PZ 0.66341 0.23336 0.46486 0.17984 0.81113 70 4XX 0.01306 0.00155 -0.01464 0.00722 0.00465 71 4YY -0.02039 -0.00200 -0.00124 -0.00007 0.00678 72 4ZZ 0.00899 0.00353 0.00887 -0.01029 -0.01102 73 4XY 0.00001 -0.00309 -0.00510 0.00049 -0.00105 74 4XZ -0.00146 -0.00001 0.00863 0.01270 0.01625 75 4YZ 0.00557 -0.00003 0.00592 0.00127 -0.00320 76 6 C 1S 0.00886 -0.00186 0.05130 0.01109 0.01526 77 2S -0.00565 -0.00116 -0.03735 0.04042 0.00439 78 2PX -0.02837 0.04981 0.19946 -0.14666 0.10695 79 2PY -0.29392 -0.03548 0.02834 0.01226 0.12559 80 2PZ -0.16766 -0.05777 -0.09172 -0.00022 -0.14509 81 3S -0.19863 0.03912 -0.99364 -0.58073 -0.49723 82 3PX -0.17464 0.13986 1.01757 -0.05330 0.57728 83 3PY -1.13490 -0.10851 -0.12549 -0.11105 0.46456 84 3PZ -0.66367 -0.23339 -0.46489 -0.17986 -0.81102 85 4XX -0.01306 -0.00155 0.01464 -0.00722 -0.00465 86 4YY 0.02039 0.00200 0.00124 0.00007 -0.00678 87 4ZZ -0.00898 -0.00353 -0.00887 0.01029 0.01101 88 4XY 0.00001 -0.00309 -0.00510 0.00049 -0.00105 89 4XZ 0.00146 0.00001 -0.00863 -0.01270 -0.01625 90 4YZ 0.00557 -0.00003 0.00593 0.00127 -0.00321 91 7 H 1S -0.06795 0.05938 0.05756 0.04246 -0.00230 92 2S 0.11487 -0.08398 0.05371 0.12109 0.11325 93 8 H 1S -0.01126 0.01477 0.04842 0.05841 0.02041 94 2S 0.42242 -0.53064 0.44831 -0.22473 -0.29945 95 9 H 1S 0.01126 -0.01477 -0.04842 -0.05841 -0.02041 96 2S -0.42242 0.53064 -0.44831 0.22473 0.29945 97 10 H 1S 0.06795 -0.05938 -0.05756 -0.04246 0.00230 98 2S -0.11487 0.08398 -0.05371 -0.12109 -0.11325 99 11 H 1S 0.05968 0.01145 0.04314 -0.03991 -0.02372 100 2S 1.19434 0.31117 0.22976 -0.08228 0.41135 101 12 H 1S -0.02648 -0.00845 0.01002 -0.03457 -0.04855 102 2S 0.08835 -0.09587 -0.20636 0.39861 0.20045 103 13 H 1S -0.05968 -0.01145 -0.04314 0.03991 0.02372 104 2S -1.19434 -0.31117 -0.22976 0.08228 -0.41135 105 14 H 1S 0.02648 0.00845 -0.01002 0.03457 0.04855 106 2S -0.08835 0.09587 0.20636 -0.39861 -0.20045 107 15 C 1S -0.02055 0.05837 -0.05408 0.03181 0.02779 108 2S 0.03732 -0.07049 0.04935 -0.06523 -0.04872 109 2PX 0.00012 0.02898 0.04619 0.26754 -0.13035 110 2PY -0.05428 0.33795 0.04375 -0.05025 -0.18890 111 2PZ -0.09995 -0.15007 0.11851 0.00153 -0.23368 112 3S 0.33271 -0.97710 1.05084 -0.26750 -0.40390 113 3PX 0.16321 0.22578 0.38344 1.10027 -0.31088 114 3PY -0.25381 1.34318 -0.08602 -0.20812 -0.73475 115 3PZ -0.40636 -0.54648 0.39202 0.17086 -0.83847 116 4XX 0.00141 -0.00852 -0.01262 0.01882 0.00287 117 4YY -0.00630 0.02651 -0.00007 -0.00101 -0.00974 118 4ZZ -0.00329 -0.01425 0.00443 -0.01653 0.00703 119 4XY -0.00141 0.00196 0.00379 0.00480 0.00167 120 4XZ -0.00078 -0.00520 -0.00175 -0.01448 0.00616 121 4YZ -0.00160 -0.00434 0.00544 0.00056 0.00202 122 16 O 1S 0.00115 -0.02504 0.00391 -0.01932 -0.00454 123 2S -0.00752 0.01232 -0.02878 0.03432 -0.00740 124 2PX 0.04952 -0.02377 -0.12773 0.22804 0.05516 125 2PY 0.03375 -0.09693 -0.02721 0.01705 0.01064 126 2PZ -0.02760 0.02765 0.00047 -0.16486 -0.01130 127 3S 0.01692 0.50897 0.04157 0.27103 0.08903 128 3PX 0.15635 -0.02106 -0.18719 0.49677 0.21260 129 3PY 0.06452 -0.27319 -0.02830 0.06393 0.08452 130 3PZ -0.04524 0.11840 0.00182 -0.34746 0.00394 131 4XX 0.00361 -0.01562 0.00117 -0.00485 -0.01055 132 4YY -0.00497 -0.00150 -0.00706 -0.00521 -0.00900 133 4ZZ 0.00026 -0.01862 -0.01092 -0.00407 0.00150 134 4XY -0.00510 0.01747 0.00451 -0.00596 -0.00821 135 4XZ -0.00397 -0.00472 0.00562 -0.00013 0.00073 136 4YZ 0.00412 -0.01051 0.00382 0.00505 0.01112 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.04541 -0.00409 -0.08642 0.14424 -0.02398 141 2PZ 0.00001 0.00000 -0.00001 0.00002 0.00000 142 3S -0.00001 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.29193 -0.61155 -0.23655 0.76201 0.28883 145 3PZ 0.00004 -0.00007 -0.00003 0.00009 0.00003 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY -0.00408 0.00550 -0.00030 -0.00406 0.00372 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00523 -0.00671 -0.01463 0.00978 0.00297 152 18 C 1S 0.02055 -0.05837 0.05408 -0.03181 -0.02779 153 2S -0.03732 0.07049 -0.04935 0.06523 0.04872 154 2PX -0.00012 -0.02898 -0.04619 -0.26754 0.13035 155 2PY -0.05430 0.33792 0.04377 -0.05025 -0.18896 156 2PZ 0.09993 0.15015 -0.11850 -0.00155 0.23364 157 3S -0.33270 0.97710 -1.05084 0.26750 0.40390 158 3PX -0.16320 -0.22578 -0.38344 -1.10027 0.31088 159 3PY -0.25390 1.34306 -0.08593 -0.20808 -0.73494 160 3PZ 0.40630 0.54678 -0.39204 -0.17090 0.83831 161 4XX -0.00141 0.00852 0.01262 -0.01882 -0.00287 162 4YY 0.00631 -0.02651 0.00006 0.00101 0.00974 163 4ZZ 0.00329 0.01425 -0.00442 0.01653 -0.00702 164 4XY -0.00141 0.00196 0.00379 0.00480 0.00167 165 4XZ 0.00078 0.00520 0.00175 0.01448 -0.00616 166 4YZ -0.00160 -0.00435 0.00544 0.00056 0.00203 167 19 H 1S -0.02599 -0.05049 0.00768 -0.03136 -0.00212 168 2S -0.47674 -0.84991 0.03030 0.30230 -0.37444 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.02599 0.05049 -0.00768 0.03136 0.00212 174 2S 0.47674 0.84991 -0.03030 -0.30230 0.37444 175 23 O 1S -0.00115 0.02504 -0.00391 0.01932 0.00454 176 2S 0.00752 -0.01232 0.02878 -0.03432 0.00740 177 2PX -0.04952 0.02377 0.12773 -0.22804 -0.05516 178 2PY 0.03375 -0.09693 -0.02721 0.01701 0.01064 179 2PZ 0.02761 -0.02767 -0.00048 0.16486 0.01131 180 3S -0.01692 -0.50897 -0.04157 -0.27103 -0.08903 181 3PX -0.15635 0.02106 0.18719 -0.49677 -0.21260 182 3PY 0.06451 -0.27316 -0.02830 0.06385 0.08452 183 3PZ 0.04526 -0.11846 -0.00182 0.34747 -0.00392 184 4XX -0.00361 0.01562 -0.00117 0.00485 0.01055 185 4YY 0.00497 0.00151 0.00706 0.00521 0.00900 186 4ZZ -0.00026 0.01862 0.01092 0.00408 -0.00150 187 4XY -0.00510 0.01747 0.00451 -0.00596 -0.00821 188 4XZ 0.00397 0.00473 -0.00562 0.00013 -0.00073 189 4YZ 0.00412 -0.01052 0.00382 0.00505 0.01112 66 67 68 69 70 V V V V V Eigenvalues -- 0.41231 0.41458 0.48269 0.50701 0.52716 1 1 C 1S 0.01170 0.08795 -0.00493 0.00737 0.00111 2 2S 0.00566 -0.04535 -0.02057 -0.03364 -0.00876 3 2PX -0.08853 0.05677 0.06782 0.13321 0.02623 4 2PY 0.01617 -0.12403 -0.00139 0.04196 0.00520 5 2PZ 0.28761 0.00004 -0.17290 -0.15967 -0.19305 6 3S -0.30179 -2.40830 0.16556 -0.08195 -0.05519 7 3PX -0.26205 0.34717 -0.06674 -0.22865 -0.17068 8 3PY -0.37226 -1.60485 0.18497 -0.22612 -0.08167 9 3PZ 1.31781 -0.55583 0.32690 0.30270 -0.00286 10 4XX 0.00310 -0.00157 0.03552 -0.00041 0.02270 11 4YY 0.00813 0.00232 -0.02116 0.00369 -0.00236 12 4ZZ -0.01487 -0.00324 -0.01503 -0.00542 -0.02031 13 4XY -0.00100 -0.01129 0.00489 0.01055 -0.00914 14 4XZ 0.00403 0.00494 0.00794 -0.00267 0.01750 15 4YZ 0.00045 0.02324 -0.03996 -0.00624 -0.02270 16 2 C 1S -0.02343 -0.09248 0.00660 -0.00801 -0.00274 17 2S -0.02501 0.01722 0.23102 -0.25144 -0.25801 18 2PX -0.02595 -0.03489 0.04961 0.24543 -0.29749 19 2PY 0.19273 0.08940 0.37806 -0.06464 0.07893 20 2PZ 0.12275 -0.18313 0.16636 0.01938 0.08527 21 3S 1.78167 3.49927 -0.18421 0.19216 0.44602 22 3PX -0.01697 0.06398 -0.04628 -0.17311 0.25318 23 3PY 2.33289 1.78825 -0.61123 0.13258 -0.20200 24 3PZ 0.65735 -1.80557 -0.17765 -0.00200 -0.13740 25 4XX -0.00759 0.00800 -0.01225 0.01960 0.01590 26 4YY -0.01245 -0.01406 0.06691 -0.03723 -0.02379 27 4ZZ 0.02198 0.00156 -0.02442 -0.04205 -0.05152 28 4XY 0.00112 -0.00093 0.00475 0.01621 -0.01884 29 4XZ -0.00211 -0.00227 -0.00397 -0.00019 -0.00342 30 4YZ 0.00126 0.00870 -0.01208 -0.00251 -0.00375 31 3 C 1S 0.02343 0.09248 0.00660 -0.00801 -0.00274 32 2S 0.02501 -0.01722 0.23102 -0.25144 -0.25801 33 2PX 0.02595 0.03489 0.04961 0.24543 -0.29748 34 2PY 0.19276 0.08936 -0.37810 0.06464 -0.07895 35 2PZ -0.12271 0.18315 0.16628 0.01940 0.08526 36 3S -1.78167 -3.49927 -0.18421 0.19216 0.44602 37 3PX 0.01697 -0.06398 -0.04628 -0.17311 0.25317 38 3PY 2.33304 1.78783 0.61128 -0.13258 0.20203 39 3PZ -0.65682 1.80597 -0.17751 -0.00203 -0.13735 40 4XX 0.00759 -0.00800 -0.01225 0.01960 0.01590 41 4YY 0.01245 0.01406 0.06691 -0.03723 -0.02379 42 4ZZ -0.02198 -0.00156 -0.02441 -0.04205 -0.05152 43 4XY 0.00112 -0.00093 -0.00475 -0.01621 0.01884 44 4XZ 0.00211 0.00227 -0.00397 -0.00019 -0.00342 45 4YZ 0.00127 0.00870 0.01210 0.00251 0.00375 46 4 C 1S -0.01170 -0.08795 -0.00493 0.00737 0.00111 47 2S -0.00566 0.04535 -0.02057 -0.03364 -0.00876 48 2PX 0.08853 -0.05677 0.06782 0.13321 0.02623 49 2PY 0.01624 -0.12403 0.00143 -0.04192 -0.00515 50 2PZ -0.28760 -0.00006 -0.17290 -0.15968 -0.19305 51 3S 0.30179 2.40830 0.16556 -0.08195 -0.05519 52 3PX 0.26205 -0.34717 -0.06674 -0.22865 -0.17068 53 3PY -0.37196 -1.60497 -0.18505 0.22605 0.08167 54 3PZ -1.31790 0.55546 0.32686 0.30275 -0.00284 55 4XX -0.00310 0.00157 0.03552 -0.00041 0.02270 56 4YY -0.00813 -0.00233 -0.02118 0.00369 -0.00237 57 4ZZ 0.01487 0.00325 -0.01501 -0.00542 -0.02030 58 4XY -0.00099 -0.01128 -0.00489 -0.01055 0.00913 59 4XZ -0.00403 -0.00494 0.00794 -0.00268 0.01750 60 4YZ 0.00044 0.02324 0.03996 0.00625 0.02270 61 5 C 1S 0.01508 0.03223 0.00114 0.00018 -0.00348 62 2S 0.00360 0.00413 0.02646 -0.07678 -0.02846 63 2PX 0.06911 -0.04475 -0.05534 0.02489 -0.04546 64 2PY -0.07523 0.09950 0.10186 0.17488 0.10139 65 2PZ 0.00376 0.04817 0.17086 0.00162 -0.19852 66 3S -0.53926 -1.04931 -0.06709 0.19245 0.08759 67 3PX 0.75662 0.60015 0.07159 -0.06722 0.03148 68 3PY -0.31599 0.72969 -0.12286 -0.21820 -0.13374 69 3PZ -0.03309 -0.27741 -0.26158 0.05000 0.25998 70 4XX 0.01645 0.00829 0.02506 0.02838 -0.03642 71 4YY -0.00247 0.00486 -0.01395 -0.04328 -0.02234 72 4ZZ -0.01477 -0.01505 -0.00671 0.00127 0.05184 73 4XY -0.00517 0.00515 -0.00005 -0.00657 -0.03690 74 4XZ -0.00316 -0.01368 -0.00374 -0.00291 -0.04164 75 4YZ -0.00069 0.00057 0.02671 0.01112 -0.03828 76 6 C 1S -0.01508 -0.03223 0.00114 0.00018 -0.00348 77 2S -0.00360 -0.00413 0.02646 -0.07678 -0.02846 78 2PX -0.06911 0.04475 -0.05534 0.02489 -0.04547 79 2PY -0.07523 0.09951 -0.10189 -0.17488 -0.10135 80 2PZ -0.00378 -0.04815 0.17083 0.00158 -0.19855 81 3S 0.53926 1.04931 -0.06709 0.19245 0.08759 82 3PX -0.75662 -0.60015 0.07159 -0.06722 0.03148 83 3PY -0.31600 0.72963 0.12292 0.21818 0.13368 84 3PZ 0.03302 0.27757 -0.26156 0.05005 0.26001 85 4XX -0.01645 -0.00829 0.02506 0.02838 -0.03642 86 4YY 0.00247 -0.00486 -0.01394 -0.04327 -0.02235 87 4ZZ 0.01476 0.01505 -0.00672 0.00127 0.05185 88 4XY -0.00517 0.00515 0.00005 0.00657 0.03691 89 4XZ 0.00315 0.01368 -0.00374 -0.00290 -0.04163 90 4YZ -0.00070 0.00056 -0.02671 -0.01113 0.03826 91 7 H 1S 0.05921 0.03785 -0.07119 0.04278 -0.01754 92 2S -0.09813 -0.43546 0.12138 -0.08431 -0.04436 93 8 H 1S 0.04937 -0.07601 0.06564 -0.11017 -0.08059 94 2S 0.17253 1.07091 -0.04060 0.01099 -0.03062 95 9 H 1S -0.04937 0.07601 0.06564 -0.11017 -0.08059 96 2S -0.17253 -1.07091 -0.04060 0.01099 -0.03062 97 10 H 1S -0.05921 -0.03785 -0.07119 0.04278 -0.01754 98 2S 0.09813 0.43546 0.12138 -0.08431 -0.04436 99 11 H 1S -0.04255 -0.02677 -0.07675 -0.01245 0.25356 100 2S 0.20184 0.00035 0.01976 0.04302 -0.11434 101 12 H 1S -0.00318 0.03104 0.05283 0.04303 -0.25529 102 2S 0.19643 0.15372 -0.01109 -0.05553 0.12868 103 13 H 1S 0.04255 0.02677 -0.07675 -0.01245 0.25356 104 2S -0.20185 -0.00035 0.01976 0.04302 -0.11434 105 14 H 1S 0.00318 -0.03104 0.05283 0.04303 -0.25529 106 2S -0.19643 -0.15372 -0.01109 -0.05553 0.12868 107 15 C 1S -0.02987 0.06766 -0.00766 0.01323 0.01181 108 2S 0.08064 -0.10804 0.06482 -0.03694 -0.06438 109 2PX -0.25734 0.11851 0.01814 -0.09940 0.33897 110 2PY -0.05585 0.04741 0.15060 0.11028 -0.01747 111 2PZ 0.05109 -0.13245 0.18952 -0.00811 -0.02772 112 3S 0.09655 -1.46059 -0.13619 -0.00943 -0.04264 113 3PX -1.07174 -0.43091 -0.02981 0.31874 -0.43369 114 3PY -0.24527 0.46539 -0.17489 -0.06942 -0.09032 115 3PZ 0.15767 -0.69007 -0.33134 -0.23863 0.02364 116 4XX 0.00755 0.00824 0.00382 0.01102 0.02093 117 4YY -0.00319 0.00218 -0.01088 -0.03690 -0.01634 118 4ZZ -0.00520 -0.01035 0.00271 0.03262 0.00925 119 4XY 0.00561 -0.00707 0.00644 0.01044 -0.02507 120 4XZ 0.00761 0.00510 0.01066 -0.00740 0.00865 121 4YZ -0.00162 0.00377 0.02105 -0.01370 0.01348 122 16 O 1S 0.02365 -0.01308 0.00779 -0.00047 -0.00458 123 2S -0.02923 0.02375 -0.08492 0.08737 0.08776 124 2PX -0.13193 0.13239 -0.02684 -0.10419 0.09196 125 2PY -0.00345 -0.01587 0.00247 -0.15466 -0.08487 126 2PZ 0.11368 -0.02160 0.03934 -0.03460 -0.00039 127 3S -0.47045 0.17975 0.08889 -0.43557 -0.27902 128 3PX -0.31567 0.16961 0.09555 0.03658 -0.03594 129 3PY 0.06645 -0.05846 0.07768 0.25508 0.08810 130 3PZ 0.19285 0.04520 0.06373 -0.04256 0.03587 131 4XX 0.00670 -0.01854 -0.00435 0.05001 -0.00998 132 4YY 0.00079 0.00625 -0.03324 -0.05614 0.01397 133 4ZZ 0.01141 0.00201 -0.01931 0.04783 0.03437 134 4XY -0.01292 0.01911 0.00186 -0.02598 0.01193 135 4XZ -0.00102 -0.00121 0.00607 0.02059 0.02754 136 4YZ 0.00740 -0.01246 0.00832 0.02268 0.00296 137 17 C 1S 0.00000 0.00000 -0.00295 0.01058 0.01176 138 2S 0.00000 0.00000 -0.04393 -0.38015 -0.04986 139 2PX 0.00000 0.00000 0.11000 -0.56413 -0.04956 140 2PY -0.17317 0.20417 -0.00001 -0.00004 -0.00001 141 2PZ -0.00002 0.00002 0.07585 0.33990 0.07300 142 3S 0.00000 0.00000 0.11199 0.93325 0.06929 143 3PX 0.00000 0.00000 -0.12674 1.26208 -0.07371 144 3PY -0.14617 -0.13341 0.00004 0.00006 0.00001 145 3PZ -0.00002 -0.00001 -0.34827 -0.50901 -0.05736 146 4XX 0.00000 0.00000 -0.02970 -0.00171 0.00665 147 4YY 0.00000 0.00000 0.00642 0.04647 0.00166 148 4ZZ 0.00000 0.00000 0.01960 -0.02703 0.00872 149 4XY 0.00743 -0.00089 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 -0.00238 0.01924 -0.02079 151 4YZ -0.00694 0.01155 0.00000 0.00001 0.00000 152 18 C 1S 0.02987 -0.06766 -0.00766 0.01323 0.01181 153 2S -0.08064 0.10804 0.06482 -0.03694 -0.06438 154 2PX 0.25734 -0.11851 0.01814 -0.09940 0.33897 155 2PY -0.05584 0.04738 -0.15065 -0.11028 0.01747 156 2PZ -0.05110 0.13246 0.18948 -0.00814 -0.02771 157 3S -0.09655 1.46059 -0.13619 -0.00943 -0.04263 158 3PX 1.07174 0.43091 -0.02981 0.31874 -0.43369 159 3PY -0.24523 0.46523 0.17497 0.06948 0.09032 160 3PZ -0.15773 0.69018 -0.33130 -0.23861 0.02366 161 4XX -0.00755 -0.00824 0.00382 0.01102 0.02093 162 4YY 0.00319 -0.00218 -0.01087 -0.03691 -0.01633 163 4ZZ 0.00520 0.01035 0.00270 0.03263 0.00924 164 4XY 0.00561 -0.00706 -0.00645 -0.01044 0.02507 165 4XZ -0.00760 -0.00511 0.01066 -0.00741 0.00865 166 4YZ -0.00163 0.00376 -0.02105 0.01368 -0.01349 167 19 H 1S -0.03838 0.01997 -0.06500 0.04023 0.03196 168 2S 0.12078 -0.11601 -0.04842 -0.23200 0.09485 169 20 H 1S 0.00000 0.00000 0.09108 -0.03172 -0.01201 170 2S 0.00000 0.00000 0.14955 -0.15588 0.03272 171 21 H 1S 0.00000 0.00000 -0.09150 0.14640 0.00047 172 2S 0.00000 0.00000 -0.03356 0.24072 -0.09239 173 22 H 1S 0.03838 -0.01997 -0.06500 0.04023 0.03196 174 2S -0.12078 0.11601 -0.04842 -0.23200 0.09485 175 23 O 1S -0.02365 0.01308 0.00779 -0.00047 -0.00458 176 2S 0.02923 -0.02375 -0.08492 0.08737 0.08776 177 2PX 0.13193 -0.13239 -0.02684 -0.10419 0.09196 178 2PY -0.00343 -0.01588 -0.00248 0.15467 0.08487 179 2PZ -0.11368 0.02160 0.03934 -0.03456 -0.00037 180 3S 0.47045 -0.17975 0.08889 -0.43557 -0.27902 181 3PX 0.31567 -0.16961 0.09555 0.03658 -0.03594 182 3PY 0.06650 -0.05845 -0.07770 -0.25507 -0.08811 183 3PZ -0.19284 -0.04522 0.06372 -0.04262 0.03585 184 4XX -0.00670 0.01854 -0.00435 0.05001 -0.00998 185 4YY -0.00079 -0.00624 -0.03324 -0.05613 0.01397 186 4ZZ -0.01141 -0.00201 -0.01931 0.04782 0.03437 187 4XY -0.01292 0.01911 -0.00186 0.02597 -0.01193 188 4XZ 0.00102 0.00121 0.00607 0.02060 0.02754 189 4YZ 0.00741 -0.01246 -0.00832 -0.02271 -0.00297 71 72 73 74 75 V V V V V Eigenvalues -- 0.53560 0.54080 0.55994 0.56468 0.58144 1 1 C 1S 0.01190 0.01526 -0.01564 0.00391 -0.01453 2 2S -0.00063 -0.00416 0.01195 -0.13842 0.17330 3 2PX 0.14665 -0.09396 -0.15007 0.18636 0.01553 4 2PY 0.00039 -0.03709 -0.10638 -0.13832 0.23414 5 2PZ -0.00819 -0.00552 -0.07081 0.27127 -0.15096 6 3S -0.24694 -0.36284 0.08247 0.67146 -0.39282 7 3PX -0.17576 0.15240 0.25346 -0.33229 -0.02454 8 3PY -0.24669 -0.16717 0.38631 0.57432 -0.36797 9 3PZ -0.06843 -0.21182 -0.02848 -0.41901 0.30402 10 4XX 0.00279 -0.00586 0.00712 0.01883 0.02745 11 4YY 0.02971 0.00837 0.01201 -0.04068 -0.07238 12 4ZZ -0.02211 0.00423 -0.02979 0.01615 0.05851 13 4XY 0.03775 -0.01498 -0.00310 0.03297 0.00769 14 4XZ -0.03475 -0.01279 -0.01809 -0.02288 -0.01614 15 4YZ -0.00778 0.00051 -0.01633 0.00138 -0.00209 16 2 C 1S 0.00049 -0.00193 0.00680 0.00245 -0.00816 17 2S -0.06443 0.05891 -0.05594 0.16824 -0.12608 18 2PX -0.03572 -0.18128 0.32225 0.06600 -0.01176 19 2PY -0.00073 -0.08311 0.13038 0.02399 0.05627 20 2PZ 0.06609 -0.06216 0.16065 -0.09654 -0.11577 21 3S 0.19121 0.05201 0.11010 -0.18741 0.21307 22 3PX 0.09277 0.24364 -0.25845 0.00610 0.02739 23 3PY -0.01852 -0.02493 -0.27616 -0.10136 -0.08523 24 3PZ -0.17476 -0.33610 -0.13200 0.20880 0.21881 25 4XX -0.00199 -0.00346 -0.00465 -0.00687 0.02007 26 4YY -0.00716 0.02115 0.00607 0.02541 -0.00809 27 4ZZ 0.00423 0.00576 -0.01535 0.00791 -0.04929 28 4XY 0.01084 0.00718 0.02258 0.01273 -0.00324 29 4XZ 0.00154 0.00792 0.02619 -0.00309 0.01447 30 4YZ -0.01526 0.00029 -0.00790 0.02143 0.07123 31 3 C 1S 0.00049 0.00193 0.00680 0.00245 -0.00816 32 2S -0.06443 -0.05891 -0.05594 0.16824 -0.12608 33 2PX -0.03572 0.18128 0.32225 0.06600 -0.01176 34 2PY 0.00071 -0.08313 -0.13041 -0.02397 -0.05625 35 2PZ 0.06609 0.06214 0.16062 -0.09655 -0.11578 36 3S 0.19121 -0.05202 0.11010 -0.18741 0.21308 37 3PX 0.09277 -0.24364 -0.25845 0.00610 0.02739 38 3PY 0.01856 -0.02501 0.27619 0.10131 0.08518 39 3PZ -0.17476 0.33610 -0.13194 0.20882 0.21883 40 4XX -0.00199 0.00346 -0.00464 -0.00687 0.02007 41 4YY -0.00716 -0.02115 0.00607 0.02542 -0.00807 42 4ZZ 0.00424 -0.00576 -0.01535 0.00790 -0.04931 43 4XY -0.01084 0.00718 -0.02259 -0.01273 0.00324 44 4XZ 0.00154 -0.00792 0.02618 -0.00310 0.01447 45 4YZ 0.01526 0.00029 0.00790 -0.02143 -0.07121 46 4 C 1S 0.01190 -0.01526 -0.01564 0.00391 -0.01453 47 2S -0.00063 0.00416 0.01195 -0.13842 0.17330 48 2PX 0.14666 0.09397 -0.15007 0.18636 0.01553 49 2PY -0.00039 -0.03710 0.10639 0.13826 -0.23411 50 2PZ -0.00819 0.00551 -0.07078 0.27130 -0.15101 51 3S -0.24694 0.36284 0.08247 0.67146 -0.39282 52 3PX -0.17576 -0.15241 0.25346 -0.33229 -0.02454 53 3PY 0.24670 -0.16722 -0.38630 -0.57423 0.36790 54 3PZ -0.06838 0.21178 -0.02857 -0.41914 0.30410 55 4XX 0.00279 0.00586 0.00712 0.01883 0.02745 56 4YY 0.02970 -0.00837 0.01200 -0.04068 -0.07238 57 4ZZ -0.02211 -0.00423 -0.02979 0.01614 0.05851 58 4XY -0.03774 -0.01499 0.00311 -0.03296 -0.00768 59 4XZ -0.03476 0.01278 -0.01809 -0.02289 -0.01614 60 4YZ 0.00779 0.00051 0.01634 -0.00140 0.00205 61 5 C 1S -0.00553 0.00891 0.00253 -0.01026 -0.00363 62 2S -0.00261 -0.05524 0.07147 0.12224 0.00094 63 2PX -0.11046 -0.01242 -0.19256 -0.32619 0.04307 64 2PY 0.43632 0.04489 -0.21851 0.07602 -0.03182 65 2PZ 0.02070 -0.02891 0.07344 0.13005 0.04044 66 3S -0.12187 0.04085 -0.10387 -0.23097 0.21675 67 3PX 0.10088 0.09380 0.30760 0.47358 -0.08833 68 3PY -0.61824 0.04303 0.35430 -0.04107 0.01659 69 3PZ 0.03064 0.00876 -0.14019 -0.13709 -0.04147 70 4XX 0.03764 -0.00028 -0.01365 0.00139 0.02707 71 4YY -0.07693 0.00258 0.05282 0.01183 0.00537 72 4ZZ 0.02853 -0.00537 -0.02325 -0.00926 -0.02400 73 4XY -0.00223 0.00041 0.01621 -0.00424 -0.04806 74 4XZ -0.00241 -0.01472 -0.02133 -0.01325 -0.00632 75 4YZ -0.00254 0.00011 -0.01524 -0.00730 0.03588 76 6 C 1S -0.00553 -0.00891 0.00253 -0.01026 -0.00363 77 2S -0.00261 0.05524 0.07147 0.12224 0.00094 78 2PX -0.11046 0.01242 -0.19256 -0.32619 0.04307 79 2PY -0.43633 0.04489 0.21849 -0.07605 0.03181 80 2PZ 0.02060 0.02892 0.07349 0.13003 0.04045 81 3S -0.12187 -0.04085 -0.10387 -0.23097 0.21675 82 3PX 0.10087 -0.09380 0.30760 0.47358 -0.08833 83 3PY 0.61823 0.04303 -0.35427 0.04110 -0.01658 84 3PZ 0.03078 -0.00875 -0.14027 -0.13708 -0.04147 85 4XX 0.03764 0.00028 -0.01365 0.00139 0.02707 86 4YY -0.07693 -0.00258 0.05282 0.01183 0.00538 87 4ZZ 0.02853 0.00537 -0.02324 -0.00926 -0.02401 88 4XY 0.00223 0.00040 -0.01620 0.00425 0.04807 89 4XZ -0.00241 0.01472 -0.02133 -0.01325 -0.00631 90 4YZ 0.00251 0.00011 0.01526 0.00730 -0.03587 91 7 H 1S 0.12815 0.03158 0.00665 -0.09207 -0.32696 92 2S -0.14797 -0.06056 0.06680 0.26610 0.13010 93 8 H 1S 0.05694 0.02853 0.05988 -0.00062 -0.38050 94 2S -0.00640 0.15996 -0.06490 -0.02535 0.09822 95 9 H 1S 0.05694 -0.02853 0.05988 -0.00062 -0.38050 96 2S -0.00640 -0.15996 -0.06490 -0.02535 0.09822 97 10 H 1S 0.12815 -0.03158 0.00665 -0.09207 -0.32696 98 2S -0.14796 0.06056 0.06680 0.26610 0.13010 99 11 H 1S 0.06042 0.00509 -0.01468 -0.05283 -0.16469 100 2S 0.00562 -0.00660 -0.01983 -0.01701 0.07336 101 12 H 1S 0.06663 0.02099 -0.08441 -0.05493 -0.05801 102 2S -0.03003 -0.00317 -0.00666 0.00123 -0.01552 103 13 H 1S 0.06042 -0.00509 -0.01468 -0.05283 -0.16469 104 2S 0.00562 0.00661 -0.01983 -0.01701 0.07336 105 14 H 1S 0.06663 -0.02099 -0.08441 -0.05493 -0.05801 106 2S -0.03003 0.00317 -0.00666 0.00123 -0.01552 107 15 C 1S -0.00471 0.03070 0.02066 0.00718 0.00140 108 2S -0.05241 -0.09406 -0.12305 0.03838 -0.06847 109 2PX -0.17650 0.09940 0.14672 0.23711 -0.06726 110 2PY -0.11388 0.14301 -0.07214 -0.31677 -0.15575 111 2PZ -0.09606 -0.05907 -0.21432 0.01034 -0.08064 112 3S 0.08067 -0.40186 0.08489 -0.23265 0.27123 113 3PX 0.27979 0.09449 -0.21478 -0.31834 0.19271 114 3PY 0.09825 0.13562 0.04640 0.47996 0.13509 115 3PZ 0.22602 -0.17160 0.19943 -0.18772 0.13962 116 4XX -0.03341 0.00043 -0.01100 -0.02076 0.01409 117 4YY 0.01897 0.00701 -0.02276 0.06238 0.01543 118 4ZZ -0.00966 -0.00250 0.04263 -0.02462 -0.03443 119 4XY -0.01165 0.01691 -0.00972 -0.02913 0.03958 120 4XZ -0.00593 -0.01475 0.01203 -0.04535 0.00933 121 4YZ -0.02767 -0.00580 -0.02416 -0.01002 0.03829 122 16 O 1S -0.00461 -0.00895 -0.01414 -0.00706 -0.00491 123 2S -0.10625 0.07242 0.04461 0.08381 -0.08811 124 2PX -0.06107 -0.02698 0.02185 0.04247 -0.04131 125 2PY 0.06485 -0.25963 0.01814 -0.18623 -0.00789 126 2PZ -0.10926 0.00433 -0.14524 0.02953 -0.09251 127 3S 0.56732 -0.41896 0.09383 -0.31154 0.35352 128 3PX -0.01245 0.23809 -0.05465 0.00407 -0.00974 129 3PY -0.24271 0.08713 -0.10915 0.04285 -0.12611 130 3PZ -0.07834 -0.14309 -0.02957 0.04393 -0.01068 131 4XX -0.02807 -0.00682 -0.02615 -0.00073 -0.04509 132 4YY 0.01494 -0.01586 0.02328 -0.00073 -0.00066 133 4ZZ -0.05663 0.01032 0.01082 0.01836 -0.03836 134 4XY 0.01110 -0.05094 0.00268 0.00715 0.00520 135 4XZ -0.02044 0.04868 0.01349 0.02910 -0.01143 136 4YZ -0.01705 0.05131 -0.01390 0.00569 -0.00330 137 17 C 1S -0.01005 0.00000 0.00256 0.01806 -0.01117 138 2S 0.19156 0.00000 0.04327 -0.12679 0.13908 139 2PX 0.18085 0.00000 -0.09221 -0.12862 0.06425 140 2PY 0.00004 -0.87831 0.00003 -0.00003 0.00001 141 2PZ -0.39848 -0.00010 -0.26664 0.23826 -0.12323 142 3S -0.47120 0.00000 -0.13344 0.10317 -0.25978 143 3PX -0.41120 0.00000 -0.00752 0.21604 -0.16155 144 3PY -0.00010 1.43348 -0.00009 0.00005 -0.00006 145 3PZ 0.91469 0.00016 0.83717 -0.45729 0.55901 146 4XX 0.01720 0.00000 0.05731 -0.02299 0.02337 147 4YY -0.02821 0.00001 -0.03284 0.02712 -0.00596 148 4ZZ -0.01589 -0.00001 -0.03346 0.02168 -0.02448 149 4XY 0.00000 0.06645 0.00000 0.00000 0.00000 150 4XZ -0.00630 0.00001 0.00073 -0.01624 -0.01639 151 4YZ 0.00000 -0.05638 0.00000 0.00000 0.00000 152 18 C 1S -0.00471 -0.03070 0.02066 0.00718 0.00140 153 2S -0.05241 0.09406 -0.12305 0.03838 -0.06847 154 2PX -0.17650 -0.09940 0.14671 0.23711 -0.06726 155 2PY 0.11390 0.14300 0.07219 0.31677 0.15576 156 2PZ -0.09603 0.05910 -0.21430 0.01041 -0.08061 157 3S 0.08067 0.40186 0.08489 -0.23265 0.27123 158 3PX 0.27979 -0.09449 -0.21478 -0.31835 0.19271 159 3PY -0.09830 0.13558 -0.04645 -0.47992 -0.13512 160 3PZ 0.22600 0.17163 0.19942 -0.18783 0.13959 161 4XX -0.03341 -0.00043 -0.01100 -0.02076 0.01409 162 4YY 0.01896 -0.00701 -0.02277 0.06238 0.01544 163 4ZZ -0.00965 0.00250 0.04263 -0.02462 -0.03445 164 4XY 0.01165 0.01691 0.00972 0.02914 -0.03958 165 4XZ -0.00593 0.01475 0.01203 -0.04534 0.00932 166 4YZ 0.02768 -0.00580 0.02414 0.01004 -0.03827 167 19 H 1S 0.08228 0.03697 0.21057 -0.01924 -0.13619 168 2S 0.05704 -0.10200 -0.05998 -0.11183 0.14475 169 20 H 1S -0.12824 0.00000 -0.20603 0.12062 -0.19290 170 2S -0.21820 0.00000 -0.32003 0.11262 -0.18147 171 21 H 1S -0.01080 0.00000 0.15604 -0.03052 0.02870 172 2S 0.03829 0.00000 -0.03073 0.08176 0.03736 173 22 H 1S 0.08228 -0.03697 0.21057 -0.01924 -0.13619 174 2S 0.05704 0.10200 -0.05998 -0.11183 0.14475 175 23 O 1S -0.00461 0.00895 -0.01414 -0.00706 -0.00491 176 2S -0.10625 -0.07242 0.04461 0.08381 -0.08811 177 2PX -0.06107 0.02698 0.02185 0.04247 -0.04131 178 2PY -0.06483 -0.25963 -0.01811 0.18623 0.00791 179 2PZ -0.10927 -0.00439 -0.14524 0.02957 -0.09250 180 3S 0.56732 0.41896 0.09383 -0.31155 0.35352 181 3PX -0.01245 -0.23809 -0.05464 0.00407 -0.00974 182 3PY 0.24273 0.08710 0.10915 -0.04286 0.12612 183 3PZ -0.07829 0.14311 -0.02954 0.04392 -0.01065 184 4XX -0.02807 0.00682 -0.02615 -0.00073 -0.04509 185 4YY 0.01493 0.01584 0.02328 -0.00073 -0.00066 186 4ZZ -0.05663 -0.01030 0.01083 0.01836 -0.03836 187 4XY -0.01109 -0.05093 -0.00269 -0.00716 -0.00520 188 4XZ -0.02045 -0.04869 0.01349 0.02910 -0.01143 189 4YZ 0.01706 0.05131 0.01390 -0.00569 0.00331 76 77 78 79 80 V V V V V Eigenvalues -- 0.59631 0.60763 0.61680 0.63709 0.63901 1 1 C 1S -0.00606 0.00335 0.03958 -0.00952 -0.02132 2 2S 0.10425 0.06624 -0.32663 0.09444 0.25893 3 2PX -0.32341 -0.15964 -0.07051 -0.23789 0.16439 4 2PY 0.12106 0.04467 -0.18314 0.07760 0.28598 5 2PZ -0.00719 -0.42272 -0.20828 0.01195 -0.00471 6 3S -0.36722 -0.51515 1.10328 -0.39624 -1.05536 7 3PX 0.51485 0.30848 -0.00911 0.33395 -0.45311 8 3PY -0.24260 -0.44066 0.37617 -0.14586 -0.76225 9 3PZ 0.22306 0.29300 0.40656 -0.03700 0.51356 10 4XX -0.00673 0.00169 0.02194 0.01235 -0.02540 11 4YY 0.00735 0.00663 -0.02336 -0.00120 0.01335 12 4ZZ 0.00248 -0.01330 0.01779 -0.01594 0.00333 13 4XY 0.01159 -0.02522 -0.01217 0.00374 -0.01771 14 4XZ -0.02437 0.01624 -0.02163 -0.05857 0.00974 15 4YZ 0.01208 0.00969 0.00266 -0.00534 0.02006 16 2 C 1S 0.01802 -0.04022 -0.03009 0.00393 0.02621 17 2S 0.02585 0.00117 0.03801 -0.04986 -0.04145 18 2PX -0.20068 -0.22969 -0.05502 -0.30504 -0.01551 19 2PY -0.04801 0.26683 -0.25520 0.08488 0.06081 20 2PZ -0.00378 -0.03341 -0.28489 0.08832 0.08045 21 3S -0.27287 0.36868 -0.45419 0.20011 -0.10785 22 3PX 0.24769 0.25383 0.08462 0.36866 -0.02033 23 3PY -0.07329 -0.11020 0.40222 -0.13910 -0.04739 24 3PZ 0.15541 -0.02760 0.52007 -0.19036 0.23236 25 4XX -0.01199 0.04830 0.02820 -0.01544 -0.00956 26 4YY 0.01455 -0.07636 -0.01496 0.00308 -0.00945 27 4ZZ 0.02263 -0.02382 -0.04709 0.00537 0.03646 28 4XY 0.00821 0.00680 -0.00466 -0.02170 -0.00149 29 4XZ 0.01751 0.01501 0.03545 0.05444 -0.01790 30 4YZ -0.00342 -0.00915 -0.03024 0.01387 -0.00761 31 3 C 1S -0.01802 0.04022 -0.03009 0.00393 -0.02621 32 2S -0.02585 -0.00117 0.03801 -0.04986 0.04145 33 2PX 0.20068 0.22969 -0.05502 -0.30503 0.01551 34 2PY -0.04801 0.26682 0.25527 -0.08490 0.06082 35 2PZ 0.00377 0.03347 -0.28484 0.08830 -0.08043 36 3S 0.27287 -0.36867 -0.45419 0.20010 0.10785 37 3PX -0.24769 -0.25383 0.08462 0.36865 0.02034 38 3PY -0.07325 -0.11020 -0.40234 0.13915 -0.04733 39 3PZ -0.15543 0.02757 0.51997 -0.19032 -0.23237 40 4XX 0.01199 -0.04830 0.02820 -0.01544 0.00956 41 4YY -0.01455 0.07637 -0.01497 0.00309 0.00945 42 4ZZ -0.02263 0.02382 -0.04708 0.00537 -0.03646 43 4XY 0.00821 0.00680 0.00465 0.02169 -0.00150 44 4XZ -0.01751 -0.01501 0.03545 0.05445 0.01790 45 4YZ -0.00342 -0.00914 0.03025 -0.01387 -0.00760 46 4 C 1S 0.00606 -0.00335 0.03958 -0.00952 0.02132 47 2S -0.10425 -0.06624 -0.32663 0.09444 -0.25893 48 2PX 0.32341 0.15964 -0.07051 -0.23789 -0.16440 49 2PY 0.12106 0.04457 0.18319 -0.07761 0.28598 50 2PZ 0.00722 0.42273 -0.20824 0.01193 0.00478 51 3S 0.36722 0.51515 1.10328 -0.39626 1.05535 52 3PX -0.51485 -0.30848 -0.00912 0.33394 0.45311 53 3PY -0.24256 -0.44059 -0.37626 0.14588 -0.76213 54 3PZ -0.22312 -0.29310 0.40648 -0.03696 -0.51374 55 4XX 0.00673 -0.00169 0.02194 0.01235 0.02540 56 4YY -0.00736 -0.00663 -0.02335 -0.00120 -0.01336 57 4ZZ -0.00247 0.01330 0.01778 -0.01594 -0.00332 58 4XY 0.01158 -0.02522 0.01217 -0.00372 -0.01770 59 4XZ 0.02438 -0.01624 -0.02163 -0.05857 -0.00974 60 4YZ 0.01208 0.00968 -0.00267 0.00534 0.02005 61 5 C 1S 0.00843 -0.00021 -0.01614 -0.00288 -0.03703 62 2S -0.19173 0.11479 0.09001 0.05305 0.36390 63 2PX 0.00015 -0.18121 -0.31254 -0.18688 -0.32959 64 2PY 0.20439 -0.06708 0.07843 -0.00391 -0.41519 65 2PZ -0.01448 0.10886 0.21992 0.09535 0.17808 66 3S 0.59638 -0.49182 -0.00515 0.06259 -1.35799 67 3PX -0.21260 0.51711 0.48733 0.47995 1.12405 68 3PY -0.54305 0.46208 0.07108 0.13578 0.96200 69 3PZ 0.10521 -0.35347 -0.36594 -0.19853 -0.57372 70 4XX -0.02507 0.02941 0.00151 0.01442 -0.00421 71 4YY 0.01891 -0.00678 0.02391 0.02247 -0.03321 72 4ZZ -0.01278 -0.01665 -0.02375 -0.01221 0.02279 73 4XY -0.00851 0.00378 0.01958 0.00365 0.00476 74 4XZ -0.01808 0.01567 -0.00272 -0.01163 -0.00344 75 4YZ 0.00409 -0.00078 0.00180 -0.00843 -0.00307 76 6 C 1S -0.00843 0.00021 -0.01614 -0.00288 0.03703 77 2S 0.19173 -0.11479 0.09001 0.05306 -0.36390 78 2PX -0.00015 0.18121 -0.31254 -0.18689 0.32958 79 2PY 0.20439 -0.06705 -0.07848 0.00390 -0.41515 80 2PZ 0.01453 -0.10887 0.21990 0.09535 -0.17818 81 3S -0.59638 0.49182 -0.00514 0.06256 1.35800 82 3PX 0.21260 -0.51711 0.48733 0.47996 -1.12405 83 3PY -0.54302 0.46200 -0.07099 -0.13574 0.96187 84 3PZ -0.10533 0.35358 -0.36595 -0.19857 0.57393 85 4XX 0.02507 -0.02941 0.00151 0.01442 0.00421 86 4YY -0.01891 0.00678 0.02391 0.02246 0.03321 87 4ZZ 0.01279 0.01665 -0.02375 -0.01220 -0.02279 88 4XY -0.00851 0.00378 -0.01958 -0.00365 0.00476 89 4XZ 0.01808 -0.01567 -0.00273 -0.01163 0.00345 90 4YZ 0.00408 -0.00079 -0.00178 0.00844 -0.00305 91 7 H 1S 0.02593 -0.01734 0.08325 -0.03261 -0.00723 92 2S 0.00010 -0.16409 0.14094 -0.01011 -0.19628 93 8 H 1S 0.04939 -0.18345 -0.12833 -0.00386 0.04762 94 2S -0.11313 0.02082 -0.04993 0.05445 -0.23206 95 9 H 1S -0.04939 0.18345 -0.12833 -0.00386 -0.04762 96 2S 0.11313 -0.02082 -0.04993 0.05445 0.23206 97 10 H 1S -0.02593 0.01734 0.08325 -0.03261 0.00723 98 2S -0.00010 0.16409 0.14094 -0.01011 0.19628 99 11 H 1S 0.06395 -0.16620 -0.14195 -0.12021 -0.08895 100 2S 0.11378 -0.17483 -0.09233 -0.14005 -0.29023 101 12 H 1S -0.00952 -0.09841 -0.08578 -0.13726 0.18203 102 2S -0.24815 0.13924 -0.14094 -0.21955 0.24461 103 13 H 1S -0.06395 0.16620 -0.14195 -0.12022 0.08894 104 2S -0.11378 0.17483 -0.09233 -0.14006 0.29023 105 14 H 1S 0.00952 0.09841 -0.08578 -0.13725 -0.18203 106 2S 0.24815 -0.13924 -0.14094 -0.21955 -0.24461 107 15 C 1S -0.01947 -0.00743 -0.01639 0.01530 -0.01026 108 2S 0.19606 0.30603 0.08609 0.04330 -0.06684 109 2PX 0.33352 -0.19091 0.11558 -0.32310 0.33879 110 2PY -0.46681 -0.10675 0.28283 -0.06735 -0.01781 111 2PZ 0.01069 0.16840 0.12562 -0.15454 0.01501 112 3S -1.07516 -1.46242 -0.36377 -0.06374 0.17185 113 3PX -1.00917 0.93103 -0.11811 0.73423 -1.00310 114 3PY 1.08220 0.49512 -0.47501 0.00702 -0.07155 115 3PZ -0.38273 -0.68459 -0.19347 0.35125 0.03481 116 4XX 0.02802 -0.03833 -0.01929 -0.01970 -0.00755 117 4YY -0.04308 -0.00837 -0.02911 -0.00678 -0.00171 118 4ZZ 0.01622 0.01810 0.02085 0.03477 0.00437 119 4XY -0.00762 0.00027 -0.01126 0.04168 -0.00168 120 4XZ -0.02711 -0.02606 0.00029 -0.00009 -0.01915 121 4YZ -0.00443 -0.00755 0.00902 -0.01543 0.00592 122 16 O 1S 0.00810 -0.00960 0.00058 -0.00845 0.00130 123 2S -0.11708 -0.06013 -0.01527 0.15308 0.04826 124 2PX -0.00123 -0.08575 0.00194 -0.03221 0.08439 125 2PY -0.07121 0.04919 0.08298 0.06802 -0.03760 126 2PZ -0.05007 -0.01616 -0.00743 0.03789 0.00385 127 3S -0.03333 0.65947 0.17026 -0.16730 -0.45387 128 3PX -0.13410 0.30098 0.08004 0.11052 -0.11615 129 3PY -0.04020 -0.12362 0.00861 0.03654 0.06074 130 3PZ 0.17892 -0.08943 -0.00207 -0.10876 0.06968 131 4XX -0.07115 0.03425 0.01713 0.07139 -0.02047 132 4YY -0.00609 -0.02133 -0.00140 0.02433 0.01212 133 4ZZ -0.02689 -0.04410 -0.00826 0.02775 0.02043 134 4XY 0.01319 -0.03012 0.00788 -0.02317 0.00742 135 4XZ 0.03810 -0.01623 -0.00531 -0.01084 0.02924 136 4YZ -0.01500 0.01197 -0.00587 0.01337 -0.01518 137 17 C 1S 0.00000 0.00000 -0.01171 0.01782 0.00000 138 2S 0.00000 0.00000 0.09676 -0.05478 0.00000 139 2PX 0.00000 0.00000 0.10214 -0.16481 0.00000 140 2PY 0.16110 -0.06768 0.00001 -0.00001 -0.01471 141 2PZ 0.00002 -0.00001 -0.08476 0.08100 0.00000 142 3S 0.00000 0.00000 -0.02507 0.00071 0.00000 143 3PX 0.00000 0.00000 -0.21296 0.62925 0.00001 144 3PY -0.43036 0.18998 -0.00002 0.00008 0.03219 145 3PZ -0.00005 0.00002 0.22101 -0.72204 0.00000 146 4XX 0.00000 0.00000 -0.00407 -0.01892 0.00000 147 4YY 0.00000 0.00000 -0.00725 0.00101 0.00000 148 4ZZ 0.00000 0.00000 0.00055 0.04655 0.00000 149 4XY 0.01236 -0.02466 0.00000 -0.00001 0.01962 150 4XZ 0.00000 0.00000 -0.00732 0.04245 0.00000 151 4YZ 0.00114 -0.00407 0.00000 -0.00001 0.00398 152 18 C 1S 0.01947 0.00743 -0.01639 0.01530 0.01026 153 2S -0.19606 -0.30604 0.08609 0.04330 0.06684 154 2PX -0.33352 0.19091 0.11558 -0.32310 -0.33879 155 2PY -0.46680 -0.10671 -0.28286 0.06739 -0.01781 156 2PZ -0.01080 -0.16843 0.12555 -0.15452 -0.01502 157 3S 1.07516 1.46242 -0.36376 -0.06374 -0.17185 158 3PX 1.00917 -0.93103 -0.11811 0.73421 1.00311 159 3PY 1.08212 0.49496 0.47506 -0.00710 -0.07154 160 3PZ 0.38297 0.68471 -0.19336 0.35125 -0.03482 161 4XX -0.02802 0.03833 -0.01929 -0.01970 0.00755 162 4YY 0.04308 0.00837 -0.02910 -0.00678 0.00171 163 4ZZ -0.01622 -0.01810 0.02084 0.03477 -0.00437 164 4XY -0.00763 0.00026 0.01126 -0.04168 -0.00168 165 4XZ 0.02711 0.02606 0.00030 -0.00010 0.01915 166 4YZ -0.00441 -0.00754 -0.00903 0.01542 0.00592 167 19 H 1S -0.07928 -0.00806 0.02031 0.22619 0.03629 168 2S -0.31357 -0.26345 0.05475 0.07508 -0.00353 169 20 H 1S 0.00000 0.00000 -0.05705 0.37048 0.00000 170 2S 0.00000 0.00000 -0.08331 0.28262 0.00000 171 21 H 1S 0.00000 0.00000 -0.04822 0.10618 0.00000 172 2S 0.00000 0.00000 -0.03193 0.20986 0.00000 173 22 H 1S 0.07928 0.00806 0.02031 0.22619 -0.03629 174 2S 0.31357 0.26345 0.05476 0.07508 0.00354 175 23 O 1S -0.00810 0.00960 0.00058 -0.00845 -0.00130 176 2S 0.11708 0.06013 -0.01527 0.15308 -0.04826 177 2PX 0.00123 0.08575 0.00195 -0.03220 -0.08439 178 2PY -0.07122 0.04919 -0.08298 -0.06803 -0.03760 179 2PZ 0.05005 0.01617 -0.00745 0.03788 -0.00386 180 3S 0.03333 -0.65947 0.17026 -0.16731 0.45387 181 3PX 0.13410 -0.30098 0.08004 0.11052 0.11615 182 3PY -0.04016 -0.12364 -0.00861 -0.03652 0.06075 183 3PZ -0.17893 0.08940 -0.00207 -0.10877 -0.06967 184 4XX 0.07115 -0.03425 0.01713 0.07139 0.02047 185 4YY 0.00609 0.02133 -0.00140 0.02434 -0.01212 186 4ZZ 0.02688 0.04411 -0.00826 0.02775 -0.02044 187 4XY 0.01320 -0.03013 -0.00788 0.02317 0.00743 188 4XZ -0.03810 0.01622 -0.00531 -0.01084 -0.02924 189 4YZ -0.01500 0.01196 0.00587 -0.01337 -0.01518 81 82 83 84 85 V V V V V Eigenvalues -- 0.65524 0.68625 0.68655 0.70834 0.73029 1 1 C 1S 0.01588 0.02250 0.00717 -0.01310 -0.01346 2 2S -0.16070 -0.13963 0.00616 -0.02016 -0.02491 3 2PX 0.18074 0.01038 -0.56064 0.11244 0.25427 4 2PY -0.05603 -0.07315 -0.02080 -0.21588 -0.06722 5 2PZ -0.28658 0.03736 -0.10715 -0.38785 -0.09257 6 3S 0.69436 1.03645 0.04698 0.06134 0.03853 7 3PX -0.31672 -0.09875 1.69093 -0.00168 -0.64847 8 3PY 0.07885 0.35412 0.13723 0.77648 0.30155 9 3PZ 0.50804 -0.29061 0.33739 1.19555 0.52636 10 4XX 0.01527 0.00178 -0.00887 -0.05734 0.01904 11 4YY -0.00774 -0.00214 -0.00290 0.04790 -0.01074 12 4ZZ -0.00191 0.02658 0.02236 -0.00528 -0.02064 13 4XY 0.02159 -0.01032 0.01727 0.00040 0.03650 14 4XZ -0.01274 -0.00726 0.01080 -0.01333 -0.04849 15 4YZ 0.00584 0.00267 -0.00184 -0.00092 -0.00637 16 2 C 1S -0.04342 0.00996 0.00026 0.00207 -0.03047 17 2S 0.15755 0.17019 0.11338 0.05545 -0.00326 18 2PX 0.34349 -0.35161 0.14036 -0.17997 -0.40310 19 2PY 0.09777 -0.23139 -0.01051 -0.01133 0.22801 20 2PZ -0.08554 -0.22582 -0.07583 -0.13215 0.07877 21 3S -0.04497 -0.51328 -0.24024 -0.69905 -0.06333 22 3PX -0.44491 0.61909 -0.43226 0.21746 0.96923 23 3PY 0.37727 0.08431 -0.00210 0.03764 0.03196 24 3PZ 0.21231 0.39492 0.19409 0.69721 0.15119 25 4XX 0.03758 -0.00938 0.01001 0.01254 0.02379 26 4YY -0.03060 0.05258 0.01494 0.00748 -0.05226 27 4ZZ -0.03243 0.00288 -0.00704 -0.02408 -0.02096 28 4XY -0.00653 0.00793 -0.00028 -0.01704 0.00962 29 4XZ -0.00105 0.00796 -0.03166 0.04200 0.02452 30 4YZ -0.00901 -0.00058 -0.00421 -0.06095 0.00411 31 3 C 1S 0.04342 -0.00996 0.00026 0.00207 0.03047 32 2S -0.15756 -0.17019 0.11338 0.05545 0.00326 33 2PX -0.34349 0.35162 0.14035 -0.17997 0.40310 34 2PY 0.09775 -0.23144 0.01053 0.01136 0.22803 35 2PZ 0.08557 0.22576 -0.07583 -0.13214 -0.07872 36 3S 0.04497 0.51327 -0.24025 -0.69905 0.06332 37 3PX 0.44491 -0.61909 -0.43225 0.21747 -0.96923 38 3PY 0.37732 0.08440 0.00206 -0.03780 0.03199 39 3PZ -0.21222 -0.39489 0.19409 0.69720 -0.15118 40 4XX -0.03758 0.00938 0.01001 0.01254 -0.02379 41 4YY 0.03060 -0.05258 0.01494 0.00746 0.05226 42 4ZZ 0.03242 -0.00288 -0.00704 -0.02406 0.02096 43 4XY -0.00653 0.00793 0.00028 0.01703 0.00963 44 4XZ 0.00105 -0.00796 -0.03166 0.04200 -0.02452 45 4YZ -0.00901 -0.00060 0.00421 0.06096 0.00412 46 4 C 1S -0.01588 -0.02250 0.00717 -0.01310 0.01346 47 2S 0.16070 0.13963 0.00615 -0.02016 0.02491 48 2PX -0.18074 -0.01039 -0.56064 0.11244 -0.25427 49 2PY -0.05610 -0.07314 0.02082 0.21597 -0.06724 50 2PZ 0.28657 -0.03738 -0.10714 -0.38781 0.09255 51 3S -0.69437 -1.03645 0.04700 0.06134 -0.03853 52 3PX 0.31672 0.09877 1.69093 -0.00169 0.64846 53 3PY 0.07897 0.35405 -0.13732 -0.77676 0.30166 54 3PZ -0.50803 0.29070 0.33735 1.19537 -0.52628 55 4XX -0.01527 -0.00178 -0.00887 -0.05734 -0.01904 56 4YY 0.00774 0.00214 -0.00291 0.04790 0.01074 57 4ZZ 0.00192 -0.02658 0.02236 -0.00528 0.02064 58 4XY 0.02158 -0.01032 -0.01727 -0.00039 0.03649 59 4XZ 0.01274 0.00726 0.01079 -0.01333 0.04850 60 4YZ 0.00584 0.00268 0.00184 0.00093 -0.00637 61 5 C 1S -0.01174 -0.00972 -0.00988 0.01712 -0.00880 62 2S 0.05750 0.05144 0.12617 -0.02008 -0.01762 63 2PX 0.21869 0.18898 -0.02678 0.18728 0.16811 64 2PY -0.19177 -0.44914 0.28080 -0.16658 -0.00749 65 2PZ -0.08081 -0.14720 0.05006 0.14047 -0.09112 66 3S -0.34364 -0.33022 -1.08707 0.18981 -0.11690 67 3PX -0.51419 -0.33240 0.08335 -0.40286 -0.81838 68 3PY 0.26121 1.10053 -0.70517 0.33693 -0.66734 69 3PZ 0.18520 0.25907 -0.31046 -0.42859 0.38026 70 4XX -0.02176 0.02759 -0.02882 0.02792 -0.03899 71 4YY -0.01815 -0.04147 -0.03426 0.00726 0.00298 72 4ZZ 0.03199 0.00413 0.04001 -0.01383 0.01538 73 4XY 0.00398 -0.00048 0.02819 0.04978 0.00613 74 4XZ 0.01169 -0.01308 0.04530 -0.00215 0.04841 75 4YZ -0.00180 0.00120 0.00158 0.04211 -0.00143 76 6 C 1S 0.01174 0.00972 -0.00988 0.01712 0.00880 77 2S -0.05750 -0.05144 0.12617 -0.02008 0.01762 78 2PX -0.21869 -0.18897 -0.02678 0.18728 -0.16811 79 2PY -0.19179 -0.44918 -0.28081 0.16655 -0.00751 80 2PZ 0.08077 0.14710 0.04999 0.14051 0.09112 81 3S 0.34364 0.33020 -1.08708 0.18981 0.11690 82 3PX 0.51420 0.33240 0.08334 -0.40286 0.81838 83 3PY 0.26126 1.10060 0.70522 -0.33683 -0.66726 84 3PZ -0.18515 -0.25882 -0.31030 -0.42866 -0.38041 85 4XX 0.02176 -0.02759 -0.02882 0.02792 0.03899 86 4YY 0.01815 0.04147 -0.03426 0.00728 -0.00298 87 4ZZ -0.03199 -0.00413 0.04001 -0.01384 -0.01538 88 4XY 0.00398 -0.00049 -0.02820 -0.04978 0.00614 89 4XZ -0.01169 0.01308 0.04530 -0.00217 -0.04841 90 4YZ -0.00179 0.00121 -0.00160 -0.04210 -0.00143 91 7 H 1S 0.11583 0.17714 0.02113 0.08276 -0.09716 92 2S 0.03864 0.16813 0.09143 0.17141 0.09413 93 8 H 1S -0.12468 0.08973 -0.03611 -0.00372 -0.15337 94 2S 0.14344 -0.03691 -0.05917 -0.32250 0.06879 95 9 H 1S 0.12468 -0.08973 -0.03611 -0.00372 0.15337 96 2S -0.14344 0.03691 -0.05917 -0.32250 -0.06880 97 10 H 1S -0.11583 -0.17714 0.02114 0.08276 0.09716 98 2S -0.03864 -0.16813 0.09144 0.17141 -0.09413 99 11 H 1S 0.05093 -0.09006 0.08775 -0.01885 0.13301 100 2S -0.03641 -0.07373 0.00223 -0.07592 0.32405 101 12 H 1S 0.02690 0.06955 0.09383 0.26344 -0.15245 102 2S -0.12055 0.14545 0.13412 0.03655 -0.35356 103 13 H 1S -0.05093 0.09006 0.08775 -0.01885 -0.13301 104 2S 0.03641 0.07373 0.00223 -0.07592 -0.32405 105 14 H 1S -0.02691 -0.06955 0.09383 0.26344 0.15245 106 2S 0.12055 -0.14545 0.13412 0.03655 0.35356 107 15 C 1S -0.00904 0.00941 0.00381 0.00464 -0.00536 108 2S 0.06849 -0.09532 -0.06113 -0.20574 -0.05574 109 2PX 0.02461 -0.17150 0.03934 -0.02149 0.22092 110 2PY -0.33455 -0.11507 -0.21981 -0.23369 0.24308 111 2PZ -0.14815 -0.12209 -0.00659 -0.15372 0.04484 112 3S -0.37546 0.13041 1.17170 0.89219 0.98123 113 3PX -0.42827 0.68362 -0.03571 -0.07742 -1.31454 114 3PY 1.02776 0.36452 0.71560 0.67595 -0.65846 115 3PZ 0.41732 0.16200 0.39153 0.31398 0.13176 116 4XX 0.05199 -0.01275 0.04978 0.02866 0.03375 117 4YY -0.02929 -0.01464 0.02723 0.00513 0.02070 118 4ZZ -0.00493 0.01411 -0.03314 -0.03226 -0.00831 119 4XY 0.00372 0.00564 0.02305 -0.02726 -0.00977 120 4XZ 0.00278 0.02341 0.03898 -0.00304 0.02643 121 4YZ -0.00187 0.00220 0.01520 -0.03847 0.00306 122 16 O 1S 0.01223 -0.00635 0.00051 0.01107 0.01039 123 2S 0.03032 -0.09799 0.11152 0.00572 0.01329 124 2PX 0.07634 -0.09563 0.08209 0.09352 0.05392 125 2PY -0.11062 0.04198 0.01041 -0.14359 0.00126 126 2PZ 0.12311 -0.12514 0.11508 0.06758 0.08341 127 3S -0.52673 0.47611 -0.41462 -0.41715 -0.51117 128 3PX -0.21078 0.09113 -0.21006 -0.26131 -0.28159 129 3PY 0.03845 -0.09309 -0.07253 0.08307 0.09539 130 3PZ -0.04039 0.05309 0.02262 -0.04191 0.13020 131 4XX -0.03060 -0.03148 -0.01387 -0.02804 -0.02786 132 4YY 0.03182 -0.02691 0.04180 0.00710 -0.00410 133 4ZZ 0.01899 -0.02254 0.04851 0.01483 0.04157 134 4XY -0.02054 0.00838 -0.01452 0.00862 0.01900 135 4XZ 0.00158 -0.00148 -0.01474 0.01203 0.00623 136 4YZ 0.01357 0.00012 -0.01826 0.00053 -0.02358 137 17 C 1S 0.00000 0.00000 0.00881 0.00506 0.00000 138 2S 0.00000 0.00000 0.13891 -0.08913 0.00000 139 2PX 0.00000 0.00000 0.01396 -0.04647 0.00000 140 2PY -0.19286 0.15605 -0.00002 0.00000 0.06465 141 2PZ -0.00002 0.00002 0.17823 -0.01813 0.00001 142 3S 0.00000 0.00000 -0.42304 0.12476 0.00000 143 3PX 0.00000 0.00000 -0.04184 0.09580 0.00000 144 3PY 0.28493 -0.35064 0.00003 0.00001 -0.28981 145 3PZ 0.00003 -0.00004 -0.26708 -0.04786 -0.00003 146 4XX 0.00000 0.00000 0.04304 -0.01954 0.00000 147 4YY 0.00000 0.00000 0.01652 0.01618 0.00000 148 4ZZ 0.00000 0.00000 -0.02486 0.01186 0.00000 149 4XY 0.02646 -0.00737 0.00000 0.00000 0.02718 150 4XZ 0.00000 0.00000 0.01194 -0.02213 0.00000 151 4YZ -0.01066 0.00913 0.00001 0.00000 0.02033 152 18 C 1S 0.00904 -0.00941 0.00381 0.00464 0.00536 153 2S -0.06849 0.09531 -0.06113 -0.20574 0.05574 154 2PX -0.02461 0.17150 0.03934 -0.02149 -0.22092 155 2PY -0.33459 -0.11510 0.21982 0.23372 0.24309 156 2PZ 0.14808 0.12206 -0.00654 -0.15367 -0.04478 157 3S 0.37546 -0.13039 1.17170 0.89220 -0.98123 158 3PX 0.42828 -0.68363 -0.03570 -0.07742 1.31454 159 3PY 1.02785 0.36454 -0.71570 -0.67602 -0.65844 160 3PZ -0.41709 -0.16191 0.39137 0.31383 -0.13191 161 4XX -0.05199 0.01275 0.04978 0.02866 -0.03375 162 4YY 0.02930 0.01464 0.02724 0.00511 -0.02070 163 4ZZ 0.00493 -0.01411 -0.03315 -0.03225 0.00831 164 4XY 0.00372 0.00564 -0.02306 0.02726 -0.00976 165 4XZ -0.00278 -0.02341 0.03898 -0.00303 -0.02643 166 4YZ -0.00186 0.00221 -0.01519 0.03848 0.00305 167 19 H 1S -0.16877 0.03086 -0.06259 0.11396 -0.10538 168 2S 0.00132 -0.09694 0.06878 -0.10633 0.10829 169 20 H 1S 0.00000 0.00000 -0.06163 0.07076 0.00000 170 2S 0.00000 0.00000 0.27565 -0.01036 0.00000 171 21 H 1S 0.00000 0.00000 0.12771 -0.12313 0.00000 172 2S 0.00000 0.00000 -0.10853 0.09018 0.00000 173 22 H 1S 0.16877 -0.03087 -0.06259 0.11396 0.10538 174 2S -0.00132 0.09694 0.06878 -0.10633 -0.10829 175 23 O 1S -0.01223 0.00635 0.00051 0.01107 -0.01039 176 2S -0.03032 0.09799 0.11152 0.00572 -0.01329 177 2PX -0.07634 0.09563 0.08209 0.09352 -0.05392 178 2PY -0.11060 0.04195 -0.01044 0.14358 0.00128 179 2PZ -0.12314 0.12515 0.11507 0.06761 -0.08341 180 3S 0.52673 -0.47612 -0.41461 -0.41715 0.51116 181 3PX 0.21078 -0.09114 -0.21005 -0.26132 0.28159 182 3PY 0.03844 -0.09307 0.07252 -0.08306 0.09542 183 3PZ 0.04040 -0.05311 0.02264 -0.04193 -0.13018 184 4XX 0.03061 0.03148 -0.01387 -0.02804 0.02786 185 4YY -0.03183 0.02691 0.04180 0.00710 0.00411 186 4ZZ -0.01899 0.02254 0.04852 0.01483 -0.04158 187 4XY -0.02054 0.00838 0.01452 -0.00862 0.01900 188 4XZ -0.00158 0.00148 -0.01474 0.01203 -0.00623 189 4YZ 0.01357 0.00012 0.01826 -0.00053 -0.02357 86 87 88 89 90 V V V V V Eigenvalues -- 0.75259 0.79419 0.80298 0.81774 0.82567 1 1 C 1S 0.00903 -0.00316 0.00190 -0.01215 0.00423 2 2S -0.08784 0.03731 0.05214 -0.07599 0.04140 3 2PX -0.14810 -0.49696 0.07116 -0.12726 0.00591 4 2PY 0.03094 -0.09132 -0.06285 -0.20802 0.13145 5 2PZ 0.29328 -0.07307 0.04207 -0.03587 -0.26342 6 3S -0.27555 -0.09792 0.13768 0.19706 -0.51866 7 3PX 0.58844 2.41723 -0.11960 0.11232 -0.27089 8 3PY -0.48728 0.33323 0.29035 0.58415 -0.54320 9 3PZ -0.69181 0.53397 0.02794 0.44521 1.17561 10 4XX 0.00630 0.01176 0.02045 0.01257 -0.00083 11 4YY 0.00715 -0.00965 -0.01335 0.00858 0.01332 12 4ZZ -0.03472 0.00401 0.01462 -0.03643 -0.01721 13 4XY -0.02552 0.01990 0.00117 0.01212 0.00006 14 4XZ -0.01632 -0.02001 0.02681 0.01117 0.01368 15 4YZ -0.00789 -0.00179 0.00429 0.01665 0.00038 16 2 C 1S 0.00369 -0.01234 0.01001 0.01320 -0.01072 17 2S -0.26718 0.07339 0.03615 -0.21392 0.05264 18 2PX -0.16884 0.19247 -0.17288 0.02258 -0.00743 19 2PY 0.03852 0.08941 0.05568 0.07499 -0.39304 20 2PZ 0.14192 0.05905 -0.09966 -0.06580 0.17209 21 3S 0.76344 -0.33528 -0.07677 -0.01104 0.90351 22 3PX 0.24094 -0.93562 0.22222 -0.07739 0.04649 23 3PY -0.10271 -0.02750 -0.07234 -0.04276 1.95785 24 3PZ -0.50041 0.06144 0.23212 0.37350 -0.86284 25 4XX -0.00904 0.01624 -0.01858 -0.01012 -0.01646 26 4YY -0.02995 -0.01654 0.00866 -0.02154 0.08193 27 4ZZ 0.02027 -0.00788 0.01514 0.00318 -0.03096 28 4XY -0.03029 -0.00460 -0.02263 0.00307 0.00190 29 4XZ 0.05920 -0.00200 0.01281 -0.01839 -0.00446 30 4YZ 0.01047 0.00546 -0.02693 -0.07238 -0.01652 31 3 C 1S 0.00369 0.01234 0.01001 0.01320 0.01072 32 2S -0.26718 -0.07339 0.03615 -0.21392 -0.05264 33 2PX -0.16884 -0.19247 -0.17288 0.02258 0.00743 34 2PY -0.03855 0.08942 -0.05566 -0.07498 -0.39300 35 2PZ 0.14191 -0.05903 -0.09967 -0.06581 -0.17218 36 3S 0.76344 0.33528 -0.07677 -0.01105 -0.90351 37 3PX 0.24094 0.93563 0.22221 -0.07739 -0.04650 38 3PY 0.10283 -0.02748 0.07229 0.04269 1.95765 39 3PZ -0.50038 -0.06144 0.23213 0.37351 0.86329 40 4XX -0.00904 -0.01624 -0.01858 -0.01012 0.01646 41 4YY -0.02994 0.01654 0.00865 -0.02157 -0.08192 42 4ZZ 0.02027 0.00789 0.01515 0.00321 0.03096 43 4XY 0.03027 -0.00460 0.02262 -0.00307 0.00190 44 4XZ 0.05921 0.00200 0.01282 -0.01839 0.00446 45 4YZ -0.01049 0.00546 0.02693 0.07237 -0.01655 46 4 C 1S 0.00903 0.00316 0.00190 -0.01215 -0.00423 47 2S -0.08784 -0.03731 0.05214 -0.07599 -0.04140 48 2PX -0.14810 0.49696 0.07115 -0.12726 -0.00591 49 2PY -0.03101 -0.09134 0.06285 0.20803 0.13139 50 2PZ 0.29327 0.07304 0.04209 -0.03582 0.26345 51 3S -0.27555 0.09792 0.13768 0.19706 0.51866 52 3PX 0.58844 -2.41723 -0.11957 0.11233 0.27089 53 3PY 0.48743 0.33334 -0.29036 -0.58425 -0.54293 54 3PZ -0.69170 -0.53389 0.02788 0.44506 -1.17574 55 4XX 0.00630 -0.01176 0.02045 0.01257 0.00083 56 4YY 0.00715 0.00965 -0.01335 0.00859 -0.01332 57 4ZZ -0.03472 -0.00401 0.01462 -0.03643 0.01721 58 4XY 0.02553 0.01990 -0.00118 -0.01212 0.00006 59 4XZ -0.01631 0.02001 0.02681 0.01117 -0.01368 60 4YZ 0.00790 -0.00179 -0.00430 -0.01663 0.00037 61 5 C 1S -0.01537 0.00023 0.00319 -0.01360 -0.01314 62 2S -0.05393 -0.03960 0.07575 -0.16194 0.11411 63 2PX 0.06667 0.18024 0.05237 -0.00083 -0.22528 64 2PY 0.14953 -0.29632 0.00707 -0.00892 0.11889 65 2PZ 0.19434 -0.18794 0.06486 -0.00078 -0.36278 66 3S -0.20907 0.38206 -0.15841 0.44934 -0.41696 67 3PX -0.02435 -0.93807 -0.15938 0.22805 0.99885 68 3PY -0.27522 1.25067 -0.03136 0.28895 -0.52962 69 3PZ -0.48324 1.01597 -0.18424 -0.11047 0.84956 70 4XX -0.01467 0.03667 -0.00074 -0.03216 0.02467 71 4YY -0.00750 -0.02696 0.00196 0.00825 0.01605 72 4ZZ -0.00726 -0.00378 0.01606 -0.01517 -0.04551 73 4XY 0.01598 -0.00960 0.01447 0.00182 0.00434 74 4XZ 0.01818 -0.01690 0.00375 -0.03141 0.03144 75 4YZ 0.04378 0.00253 0.03326 -0.02552 0.01487 76 6 C 1S -0.01537 -0.00023 0.00319 -0.01360 0.01314 77 2S -0.05393 0.03960 0.07575 -0.16194 -0.11410 78 2PX 0.06667 -0.18024 0.05237 -0.00082 0.22528 79 2PY -0.14957 -0.29636 -0.00708 0.00892 0.11881 80 2PZ 0.19430 0.18787 0.06485 -0.00078 0.36281 81 3S -0.20907 -0.38206 -0.15840 0.44935 0.41696 82 3PX -0.02434 0.93807 -0.15940 0.22803 -0.99885 83 3PY 0.27533 1.25090 0.03139 -0.28893 -0.52942 84 3PZ -0.48318 -1.01569 -0.18422 -0.11054 -0.84968 85 4XX -0.01467 -0.03667 -0.00074 -0.03216 -0.02467 86 4YY -0.00748 0.02696 0.00197 0.00824 -0.01606 87 4ZZ -0.00728 0.00378 0.01604 -0.01516 0.04551 88 4XY -0.01599 -0.00961 -0.01447 -0.00181 0.00435 89 4XZ 0.01817 0.01690 0.00375 -0.03141 -0.03144 90 4YZ -0.04378 0.00254 -0.03327 0.02553 0.01485 91 7 H 1S -0.01415 -0.05689 -0.03787 -0.09719 0.06399 92 2S -0.26807 0.22325 0.23004 0.27752 -0.29688 93 8 H 1S 0.05640 -0.07845 0.15305 0.25633 -0.05914 94 2S 0.09259 0.04479 -0.24619 -0.49563 0.98861 95 9 H 1S 0.05641 0.07845 0.15305 0.25633 0.05914 96 2S 0.09259 -0.04480 -0.24618 -0.49564 -0.98860 97 10 H 1S -0.01415 0.05689 -0.03787 -0.09720 -0.06399 98 2S -0.26807 -0.22325 0.23004 0.27752 0.29687 99 11 H 1S -0.24989 -0.05739 -0.01763 -0.04945 -0.29859 100 2S -0.11613 0.28659 -0.02128 -0.27399 0.83044 101 12 H 1S -0.00564 -0.06834 0.11365 -0.26442 -0.13744 102 2S 0.09377 0.15237 0.10043 -0.05195 0.65699 103 13 H 1S -0.24989 0.05739 -0.01763 -0.04945 0.29859 104 2S -0.11613 -0.28659 -0.02128 -0.27400 -0.83043 105 14 H 1S -0.00564 0.06834 0.11365 -0.26442 0.13744 106 2S 0.09377 -0.15236 0.10043 -0.05196 -0.65699 107 15 C 1S -0.02065 -0.00470 -0.01679 -0.00239 -0.03287 108 2S -0.36448 -0.05674 0.06981 0.06858 0.21487 109 2PX 0.13030 0.21054 0.17272 -0.20612 0.06148 110 2PY 0.16716 0.28265 0.08591 -0.04244 0.16323 111 2PZ -0.22226 0.10401 -0.03304 0.01707 -0.32787 112 3S 0.76426 0.07636 -0.16303 0.00117 -0.34331 113 3PX -0.39900 -1.12689 -0.37430 0.33030 -0.48025 114 3PY -0.14657 -1.84644 -0.01070 0.24848 -0.79973 115 3PZ 0.56581 -0.84421 -0.02357 -0.28852 1.06612 116 4XX 0.02716 -0.03416 -0.00813 0.00365 0.00735 117 4YY -0.07082 0.02427 0.02246 0.03903 0.02420 118 4ZZ -0.01003 -0.00033 -0.03402 -0.03554 -0.03224 119 4XY -0.01732 -0.02239 0.02500 -0.05390 -0.00583 120 4XZ -0.01167 -0.03233 0.02508 0.01399 -0.00587 121 4YZ 0.00192 -0.00395 0.02198 0.09086 0.01509 122 16 O 1S 0.01380 0.00096 -0.00131 0.00807 0.00275 123 2S -0.14962 -0.07769 0.20022 -0.03827 -0.00494 124 2PX 0.11848 -0.01209 -0.25332 -0.00108 0.00263 125 2PY -0.11153 -0.03404 -0.00767 -0.17862 0.02342 126 2PZ 0.02983 -0.04390 0.06602 -0.00822 0.03558 127 3S -0.30986 0.05583 -0.43334 0.06551 -0.14610 128 3PX -0.25915 0.04937 0.06977 -0.04298 -0.09089 129 3PY 0.27060 0.16767 0.01880 0.17280 0.05682 130 3PZ -0.01602 0.10755 -0.11132 -0.07332 -0.07558 131 4XX -0.09194 -0.00486 0.02417 0.03663 -0.00547 132 4YY -0.04329 -0.04175 0.07691 -0.05718 -0.01298 133 4ZZ -0.00783 -0.02314 0.07146 -0.00956 0.01389 134 4XY -0.01925 0.03395 -0.00783 0.04759 0.01331 135 4XZ 0.02331 0.03375 0.00323 -0.03611 -0.01662 136 4YZ 0.00826 -0.00217 -0.00837 -0.00358 -0.00038 137 17 C 1S -0.00771 0.00000 0.06865 -0.00910 0.00000 138 2S -0.43962 0.00000 -0.10388 0.27390 0.00000 139 2PX -0.00584 0.00000 -0.09959 -0.33758 0.00000 140 2PY 0.00000 0.06193 0.00003 0.00004 0.05020 141 2PZ 0.02494 0.00000 -0.28476 -0.33316 0.00001 142 3S 0.94769 0.00000 -0.06290 -0.34844 0.00000 143 3PX -0.30677 0.00001 0.65454 1.12851 -0.00001 144 3PY -0.00001 -0.08803 -0.00007 -0.00006 -0.10861 145 3PZ 0.07190 -0.00001 0.62234 0.55239 -0.00002 146 4XX 0.03340 0.00000 0.12012 -0.08634 0.00000 147 4YY -0.02004 0.00000 -0.01717 0.10283 0.00000 148 4ZZ -0.05872 0.00000 -0.02406 0.03122 0.00000 149 4XY 0.00000 -0.00286 0.00000 0.00000 0.00459 150 4XZ -0.04121 0.00000 0.03973 0.01654 0.00000 151 4YZ 0.00001 -0.01151 0.00000 0.00001 0.00410 152 18 C 1S -0.02065 0.00469 -0.01679 -0.00239 0.03287 153 2S -0.36448 0.05675 0.06981 0.06858 -0.21487 154 2PX 0.13030 -0.21054 0.17272 -0.20612 -0.06148 155 2PY -0.16710 0.28268 -0.08590 0.04244 0.16315 156 2PZ -0.22230 -0.10394 -0.03305 0.01708 0.32791 157 3S 0.76425 -0.07637 -0.16303 0.00118 0.34331 158 3PX -0.39899 1.12689 -0.37432 0.33030 0.48025 159 3PY 0.14644 -1.84663 0.01072 -0.24842 -0.79949 160 3PZ 0.56584 0.84379 -0.02358 -0.28858 -1.06630 161 4XX 0.02716 0.03416 -0.00813 0.00365 -0.00735 162 4YY -0.07082 -0.02427 0.02247 0.03906 -0.02421 163 4ZZ -0.01004 0.00033 -0.03403 -0.03557 0.03225 164 4XY 0.01732 -0.02240 -0.02500 0.05389 -0.00583 165 4XZ -0.01167 0.03233 0.02507 0.01400 0.00587 166 4YZ -0.00193 -0.00396 -0.02197 -0.09084 0.01507 167 19 H 1S -0.14972 0.06438 -0.23977 -0.36799 -0.27599 168 2S 0.11900 -0.09155 0.19838 0.16715 1.02670 169 20 H 1S -0.26369 0.00000 0.22556 0.09377 0.00000 170 2S -0.01342 0.00000 -0.33894 -0.46619 0.00000 171 21 H 1S -0.08883 0.00000 0.78629 -0.30246 0.00000 172 2S -0.48908 0.00000 -0.05980 1.19407 -0.00001 173 22 H 1S -0.14972 -0.06438 -0.23977 -0.36799 0.27599 174 2S 0.11900 0.09155 0.19838 0.16714 -1.02670 175 23 O 1S 0.01380 -0.00096 -0.00131 0.00807 -0.00275 176 2S -0.14962 0.07769 0.20022 -0.03827 0.00494 177 2PX 0.11848 0.01209 -0.25332 -0.00108 -0.00263 178 2PY 0.11152 -0.03405 0.00766 0.17863 0.02342 179 2PZ 0.02985 0.04389 0.06602 -0.00818 -0.03558 180 3S -0.30986 -0.05583 -0.43334 0.06551 0.14610 181 3PX -0.25914 -0.04937 0.06977 -0.04298 0.09089 182 3PY -0.27060 0.16769 -0.01877 -0.17279 0.05681 183 3PZ -0.01608 -0.10752 -0.11133 -0.07336 0.07559 184 4XX -0.09194 0.00486 0.02417 0.03663 0.00547 185 4YY -0.04329 0.04175 0.07690 -0.05718 0.01298 186 4ZZ -0.00783 0.02314 0.07147 -0.00956 -0.01389 187 4XY 0.01925 0.03395 0.00783 -0.04758 0.01330 188 4XZ 0.02332 -0.03375 0.00323 -0.03612 0.01662 189 4YZ -0.00827 -0.00217 0.00837 0.00356 -0.00037 91 92 93 94 95 V V V V V Eigenvalues -- 0.83885 0.84188 0.85425 0.85602 0.85728 1 1 C 1S -0.00873 -0.01308 -0.00874 0.01060 0.03126 2 2S -0.03386 0.02362 0.00690 0.06173 -0.30488 3 2PX 0.02274 0.02733 -0.03231 0.01070 -0.08204 4 2PY -0.19051 -0.33699 -0.10631 0.28181 0.43411 5 2PZ 0.02464 -0.27765 0.17723 -0.15056 -0.08388 6 3S 0.10871 1.11264 0.18133 0.09233 0.41362 7 3PX -0.13292 -0.35817 0.04643 0.05483 0.44733 8 3PY 0.68967 1.63543 0.57784 -0.81894 -1.09917 9 3PZ -0.16893 2.25306 -0.89606 0.51405 -0.08555 10 4XX -0.01927 -0.02972 -0.03761 0.05060 -0.03791 11 4YY 0.02361 -0.01583 0.00288 -0.03440 0.08641 12 4ZZ -0.00692 0.06978 0.03174 0.00538 -0.06847 13 4XY 0.00768 -0.00136 -0.00735 -0.02407 0.00522 14 4XZ -0.00954 0.00361 0.01314 -0.01908 -0.01328 15 4YZ -0.01457 0.05117 -0.04606 0.03506 0.02004 16 2 C 1S 0.01666 0.02331 0.00371 0.02023 0.02233 17 2S -0.25515 0.09331 -0.24722 0.10898 -0.27939 18 2PX -0.03097 0.05866 -0.05777 0.11535 0.00715 19 2PY 0.20787 0.03007 0.18735 -0.01314 -0.04476 20 2PZ -0.18469 -0.63609 -0.06072 -0.17429 -0.29037 21 3S 0.68903 -1.75274 1.02842 -0.46663 0.65089 22 3PX 0.01017 -0.28756 0.01482 -0.13944 -0.15246 23 3PY -0.65300 0.16945 -0.78168 0.37860 -0.19620 24 3PZ 0.65201 3.47242 0.21574 0.24659 0.42631 25 4XX -0.01781 -0.00710 0.00713 -0.01262 -0.02403 26 4YY -0.00452 -0.00254 0.00337 -0.00690 -0.00562 27 4ZZ -0.00557 -0.01485 -0.04067 0.05955 0.00560 28 4XY 0.00981 0.00121 -0.01104 0.01413 0.00116 29 4XZ -0.01285 -0.00855 -0.01389 0.00988 -0.00572 30 4YZ -0.05330 -0.00872 0.04091 -0.06194 -0.04271 31 3 C 1S 0.01666 -0.02331 0.00371 0.02023 -0.02233 32 2S -0.25515 -0.09331 -0.24722 0.10900 0.27939 33 2PX -0.03097 -0.05866 -0.05777 0.11535 -0.00715 34 2PY -0.20783 0.02993 -0.18734 0.01318 -0.04483 35 2PZ -0.18474 0.63610 -0.06076 -0.17427 0.29037 36 3S 0.68904 1.75273 1.02842 -0.46665 -0.65087 37 3PX 0.01017 0.28756 0.01482 -0.13943 0.15247 38 3PY 0.65284 0.17024 0.78164 -0.37867 -0.19609 39 3PZ 0.65213 -3.47239 0.21590 0.24648 -0.42637 40 4XX -0.01781 0.00710 0.00713 -0.01261 0.02403 41 4YY -0.00454 0.00254 0.00338 -0.00692 0.00563 42 4ZZ -0.00555 0.01484 -0.04068 0.05958 -0.00562 43 4XY -0.00981 0.00121 0.01104 -0.01413 0.00116 44 4XZ -0.01285 0.00855 -0.01389 0.00988 0.00572 45 4YZ 0.05330 -0.00873 -0.04090 0.06192 -0.04271 46 4 C 1S -0.00873 0.01308 -0.00874 0.01060 -0.03126 47 2S -0.03386 -0.02362 0.00690 0.06174 0.30487 48 2PX 0.02274 -0.02733 -0.03231 0.01070 0.08204 49 2PY 0.19050 -0.33705 0.10627 -0.28175 0.43411 50 2PZ 0.02469 0.27758 0.17725 -0.15062 0.08399 51 3S 0.10870 -1.11264 0.18132 0.09231 -0.41363 52 3PX -0.13292 0.35817 0.04643 0.05482 -0.44733 53 3PY -0.68963 1.63595 -0.57764 0.81878 -1.09922 54 3PZ -0.16910 -2.25269 -0.89621 0.51424 0.08528 55 4XX -0.01927 0.02972 -0.03761 0.05060 0.03790 56 4YY 0.02360 0.01581 0.00286 -0.03439 -0.08641 57 4ZZ -0.00691 -0.06976 0.03175 0.00537 0.06848 58 4XY -0.00768 -0.00136 0.00734 0.02407 0.00522 59 4XZ -0.00955 -0.00361 0.01314 -0.01908 0.01329 60 4YZ 0.01458 0.05119 0.04605 -0.03507 0.02000 61 5 C 1S -0.00246 0.00765 0.00812 -0.00991 -0.00137 62 2S -0.01232 -0.03642 -0.02287 0.44067 0.03717 63 2PX -0.13685 -0.15958 -0.19374 0.01500 0.26067 64 2PY -0.02495 0.13327 -0.00989 0.14423 0.03579 65 2PZ -0.31387 0.00850 -0.32549 -0.26458 0.25221 66 3S 0.05225 0.29505 -0.30720 -0.81094 -0.13027 67 3PX 0.43431 0.76037 0.50698 -0.38875 -0.80915 68 3PY 0.17689 -0.98097 -0.07257 -0.42633 0.12611 69 3PZ 0.52498 0.01259 0.53403 0.47466 -0.83179 70 4XX 0.03151 -0.00824 0.04726 0.00457 0.00440 71 4YY 0.01001 0.01216 -0.02196 0.05385 0.00437 72 4ZZ -0.04753 0.00968 -0.03228 0.00424 -0.00643 73 4XY 0.03341 0.00982 0.06644 -0.06706 -0.02776 74 4XZ 0.00802 -0.01914 0.05693 0.00862 0.00768 75 4YZ 0.01506 -0.01217 0.03179 0.10167 0.00638 76 6 C 1S -0.00246 -0.00765 0.00812 -0.00991 0.00137 77 2S -0.01232 0.03642 -0.02287 0.44067 -0.03719 78 2PX -0.13685 0.15958 -0.19374 0.01499 -0.26067 79 2PY 0.02503 0.13328 0.00997 -0.14416 0.03585 80 2PZ -0.31387 -0.00846 -0.32548 -0.26463 -0.25219 81 3S 0.05225 -0.29504 -0.30720 -0.81094 0.13030 82 3PX 0.43431 -0.76038 0.50698 -0.38871 0.80917 83 3PY -0.17702 -0.98097 0.07245 0.42623 0.12590 84 3PZ 0.52494 -0.01282 0.53405 0.47480 0.83179 85 4XX 0.03151 0.00823 0.04726 0.00457 -0.00440 86 4YY 0.01001 -0.01216 -0.02194 0.05389 -0.00438 87 4ZZ -0.04753 -0.00969 -0.03229 0.00420 0.00644 88 4XY -0.03341 0.00982 -0.06645 0.06706 -0.02776 89 4XZ 0.00801 0.01914 0.05692 0.00864 -0.00769 90 4YZ -0.01505 -0.01217 -0.03179 -0.10165 0.00638 91 7 H 1S -0.01063 -0.13019 0.00638 0.01794 0.35984 92 2S 0.32366 0.81102 0.31118 -0.37259 -1.17268 93 8 H 1S 0.12240 0.25166 -0.16441 0.30587 0.23097 94 2S -0.86552 -1.46426 -0.37455 -0.22271 -0.61494 95 9 H 1S 0.12240 -0.25166 -0.16441 0.30586 -0.23098 96 2S -0.86551 1.46427 -0.37454 -0.22268 0.61496 97 10 H 1S -0.01063 0.13019 0.00638 0.01792 -0.35984 98 2S 0.32365 -0.81103 0.31118 -0.37254 1.17269 99 11 H 1S -0.16919 0.00230 -0.14194 -0.26832 -0.00397 100 2S 0.42343 0.01035 0.55164 0.84607 -0.41999 101 12 H 1S 0.09219 0.01112 0.40032 0.00236 0.02211 102 2S -0.55968 0.10996 -0.76535 0.27479 -0.68151 103 13 H 1S -0.16919 -0.00229 -0.14194 -0.26832 0.00398 104 2S 0.42343 -0.01036 0.55164 0.84609 0.41995 105 14 H 1S 0.09219 -0.01112 0.40033 0.00236 -0.02211 106 2S -0.55968 -0.10995 -0.76535 0.27483 0.68150 107 15 C 1S -0.00669 -0.00293 0.00163 -0.00161 -0.00086 108 2S 0.22622 -0.07353 0.07746 0.20470 0.14317 109 2PX -0.12609 0.12508 0.11470 0.15341 0.01497 110 2PY 0.05574 0.11621 0.06212 0.06251 0.20652 111 2PZ -0.16097 -0.05412 0.06972 -0.28644 -0.01936 112 3S -0.70593 0.69446 -0.40797 -0.21803 -0.43857 113 3PX 0.16051 -0.83044 -0.41817 0.02066 -0.33821 114 3PY -0.16063 -1.01088 -0.10287 -0.29012 -0.50349 115 3PZ 0.25835 0.41851 -0.16881 0.66079 -0.32181 116 4XX 0.00494 -0.01203 0.01373 -0.00102 0.02377 117 4YY 0.02831 0.00906 -0.00758 0.00680 0.01890 118 4ZZ -0.02803 0.02478 -0.00171 0.03675 -0.03239 119 4XY -0.02278 -0.02125 0.00256 0.02455 0.01426 120 4XZ 0.00746 0.01166 0.00615 -0.00441 -0.00663 121 4YZ 0.01112 -0.01006 -0.04025 0.04856 0.02519 122 16 O 1S 0.00233 0.00165 -0.00047 -0.00333 0.00034 123 2S -0.02370 0.02943 0.03248 0.00915 -0.03254 124 2PX -0.03685 0.01926 0.08214 0.05796 0.02414 125 2PY -0.02723 0.05314 0.11463 -0.02705 0.00824 126 2PZ -0.07878 -0.02649 0.08396 -0.01001 0.10014 127 3S 0.10489 -0.31649 -0.04912 -0.02060 0.09607 128 3PX 0.16803 -0.11601 -0.18389 -0.02244 0.01038 129 3PY 0.06151 0.03853 -0.10575 0.06484 0.04274 130 3PZ 0.11811 0.06871 -0.11828 -0.05793 -0.04666 131 4XX 0.00192 -0.00453 0.01122 0.00630 -0.00451 132 4YY -0.03747 -0.00617 0.01790 0.00542 -0.02378 133 4ZZ 0.02597 0.02939 0.00504 -0.02117 0.00048 134 4XY -0.01733 0.01303 0.01290 0.01247 -0.00149 135 4XZ -0.02923 0.01388 -0.00628 0.02805 -0.01606 136 4YZ -0.03281 -0.01248 0.01753 0.02226 -0.00061 137 17 C 1S -0.01174 0.00000 -0.00885 0.00641 0.00000 138 2S 0.13010 0.00000 0.17475 -0.17756 0.00000 139 2PX 0.37682 0.00000 -0.42387 -0.01427 0.00000 140 2PY -0.00006 0.03166 0.00004 0.00001 0.01574 141 2PZ 0.52335 0.00000 -0.32431 -0.09245 0.00000 142 3S -0.15895 0.00000 -0.48914 0.41440 -0.00001 143 3PX -0.72642 0.00000 0.86070 -0.26811 0.00000 144 3PY 0.00013 -0.10660 -0.00011 -0.00001 -0.02076 145 3PZ -1.19956 -0.00001 0.94001 0.07106 -0.00001 146 4XX 0.07193 0.00000 -0.05891 -0.04628 0.00000 147 4YY 0.04133 0.00000 -0.00559 -0.03446 0.00000 148 4ZZ -0.10449 0.00000 0.05721 0.07117 0.00000 149 4XY 0.00000 0.00382 0.00000 0.00000 0.00262 150 4XZ 0.03502 0.00000 -0.01966 -0.01593 0.00000 151 4YZ 0.00002 0.02059 -0.00001 -0.00001 0.00276 152 18 C 1S -0.00669 0.00293 0.00163 -0.00161 0.00086 153 2S 0.22622 0.07353 0.07746 0.20470 -0.14318 154 2PX -0.12609 -0.12508 0.11470 0.15341 -0.01498 155 2PY -0.05571 0.11620 -0.06213 -0.06244 0.20652 156 2PZ -0.16098 0.05414 0.06971 -0.28645 0.01942 157 3S -0.70593 -0.69446 -0.40797 -0.21801 0.43858 158 3PX 0.16051 0.83044 -0.41817 0.02068 0.33821 159 3PY 0.16056 -1.01078 0.10290 0.28995 -0.50357 160 3PZ 0.25838 -0.41874 -0.16878 0.66086 0.32167 161 4XX 0.00494 0.01203 0.01373 -0.00102 -0.02377 162 4YY 0.02831 -0.00906 -0.00759 0.00682 -0.01891 163 4ZZ -0.02803 -0.02479 -0.00170 0.03673 0.03240 164 4XY 0.02278 -0.02124 -0.00256 -0.02455 0.01426 165 4XZ 0.00746 -0.01166 0.00615 -0.00442 0.00663 166 4YZ -0.01111 -0.01005 0.04025 -0.04857 0.02518 167 19 H 1S -0.08254 0.02074 0.04481 -0.01042 -0.21481 168 2S 0.44625 0.18238 -0.09888 0.51509 0.25924 169 20 H 1S -0.47514 0.00000 0.15358 0.29649 -0.00001 170 2S 1.30986 0.00000 -0.76029 -0.46203 0.00001 171 21 H 1S 0.28070 0.00000 -0.33325 -0.21131 0.00001 172 2S -0.93889 0.00000 1.11733 -0.04210 0.00000 173 22 H 1S -0.08254 -0.02074 0.04481 -0.01041 0.21481 174 2S 0.44625 -0.18238 -0.09888 0.51508 -0.25926 175 23 O 1S 0.00233 -0.00165 -0.00047 -0.00333 -0.00034 176 2S -0.02370 -0.02943 0.03248 0.00915 0.03254 177 2PX -0.03685 -0.01926 0.08214 0.05796 -0.02414 178 2PY 0.02725 0.05313 -0.11465 0.02705 0.00826 179 2PZ -0.07877 0.02650 0.08393 -0.01001 -0.10014 180 3S 0.10489 0.31649 -0.04912 -0.02060 -0.09607 181 3PX 0.16803 0.11601 -0.18389 -0.02244 -0.01037 182 3PY -0.06153 0.03855 0.10578 -0.06483 0.04273 183 3PZ 0.11810 -0.06870 -0.11825 -0.05794 0.04668 184 4XX 0.00192 0.00453 0.01122 0.00630 0.00451 185 4YY -0.03749 0.00617 0.01791 0.00543 0.02378 186 4ZZ 0.02598 -0.02939 0.00503 -0.02118 -0.00048 187 4XY 0.01734 0.01303 -0.01290 -0.01248 -0.00149 188 4XZ -0.02923 -0.01388 -0.00628 0.02805 0.01606 189 4YZ 0.03279 -0.01247 -0.01753 -0.02225 -0.00060 96 97 98 99 100 V V V V V Eigenvalues -- 0.87661 0.88861 0.88950 0.89936 0.91902 1 1 C 1S 0.02038 -0.00317 -0.00176 0.00557 -0.00855 2 2S -0.26397 -0.07893 0.12151 -0.21217 0.16041 3 2PX 0.07743 -0.07582 0.04887 0.01724 -0.03521 4 2PY 0.26799 -0.03991 -0.03980 0.10586 -0.20253 5 2PZ 0.04986 -0.08177 -0.13915 -0.10084 0.24845 6 3S 0.59248 -0.14897 -0.64804 0.16594 -0.55968 7 3PX 0.27695 0.00719 0.24573 0.00529 0.10516 8 3PY -0.74194 -0.19366 -0.47171 -0.52520 0.43076 9 3PZ 0.12658 0.62254 0.21027 0.29578 -2.02486 10 4XX -0.02300 0.02845 0.05780 -0.01311 0.07937 11 4YY 0.04330 -0.01303 -0.06730 0.03251 -0.02931 12 4ZZ -0.03192 -0.03854 0.01030 -0.05128 -0.05087 13 4XY 0.01894 0.00513 0.01779 0.00548 -0.00997 14 4XZ -0.01087 0.00906 -0.01801 0.00356 0.00486 15 4YZ 0.01314 0.03178 0.01171 -0.01193 0.05551 16 2 C 1S 0.00293 -0.00210 0.02026 -0.01384 0.00092 17 2S -0.06268 -0.10927 -0.22401 0.23027 -0.43792 18 2PX 0.05422 -0.01723 0.01199 0.00867 -0.00936 19 2PY 0.14761 -0.09986 -0.55738 -0.23968 0.24033 20 2PZ -0.17539 0.08035 0.01482 0.45028 -0.10237 21 3S 0.02199 -0.39597 1.79907 -0.95919 1.10683 22 3PX 0.05737 -0.10935 0.06028 0.02299 0.09068 23 3PY -0.34027 0.51482 1.95307 0.65937 -1.57863 24 3PZ 0.56547 -0.18606 -0.37073 -0.87267 -0.71708 25 4XX -0.00954 0.01334 -0.02647 0.06942 -0.03909 26 4YY -0.03274 -0.03233 0.10782 0.00017 -0.05340 27 4ZZ 0.02076 0.00698 -0.04634 -0.02638 0.02196 28 4XY 0.00393 0.02198 0.00115 -0.00104 0.00109 29 4XZ 0.02161 -0.06610 0.01506 0.00420 0.00095 30 4YZ -0.01843 -0.03798 0.00462 0.03499 -0.01180 31 3 C 1S -0.00293 -0.00210 -0.02026 -0.01384 -0.00092 32 2S 0.06268 -0.10929 0.22400 0.23027 0.43792 33 2PX -0.05422 -0.01723 -0.01199 0.00867 0.00936 34 2PY 0.14757 0.09988 -0.55737 0.23958 0.24030 35 2PZ 0.17543 0.08037 -0.01494 0.45034 0.10242 36 3S -0.02199 -0.39584 -1.79911 -0.95918 -1.10683 37 3PX -0.05737 -0.10935 -0.06029 0.02299 -0.09068 38 3PY -0.34014 -0.51493 1.95294 -0.65918 -1.57879 39 3PZ -0.56555 -0.18621 0.37115 -0.87282 0.71672 40 4XX 0.00954 0.01334 0.02647 0.06942 0.03909 41 4YY 0.03275 -0.03233 -0.10782 0.00018 0.05340 42 4ZZ -0.02077 0.00699 0.04634 -0.02639 -0.02197 43 4XY 0.00394 -0.02197 0.00115 0.00104 0.00109 44 4XZ -0.02161 -0.06610 -0.01507 0.00420 -0.00095 45 4YZ -0.01842 0.03797 0.00458 -0.03498 -0.01178 46 4 C 1S -0.02038 -0.00317 0.00176 0.00557 0.00855 47 2S 0.26397 -0.07892 -0.12152 -0.21217 -0.16041 48 2PX -0.07743 -0.07581 -0.04887 0.01724 0.03521 49 2PY 0.26800 0.03993 -0.03983 -0.10584 -0.20247 50 2PZ -0.04980 -0.08178 0.13913 -0.10086 -0.24849 51 3S -0.59248 -0.14902 0.64802 0.16594 0.55968 52 3PX -0.27695 0.00721 -0.24573 0.00529 -0.10517 53 3PY -0.74190 0.19356 -0.47164 0.52514 0.43029 54 3PZ -0.12675 0.62260 -0.21032 0.29590 2.02495 55 4XX 0.02300 0.02846 -0.05780 -0.01310 -0.07937 56 4YY -0.04330 -0.01302 0.06729 0.03251 0.02929 57 4ZZ 0.03193 -0.03855 -0.01030 -0.05128 0.05089 58 4XY 0.01894 -0.00513 0.01778 -0.00549 -0.00996 59 4XZ 0.01088 0.00906 0.01802 0.00356 -0.00487 60 4YZ 0.01312 -0.03177 0.01173 0.01195 0.05550 61 5 C 1S 0.01074 -0.01667 0.00457 0.00069 0.00131 62 2S -0.07694 -0.31662 -0.18275 -0.14518 -0.09202 63 2PX -0.21631 -0.05371 -0.01641 -0.18247 -0.12399 64 2PY 0.00600 0.03659 -0.12101 -0.08039 -0.14726 65 2PZ -0.53216 -0.25789 0.15566 -0.16947 -0.11785 66 3S 0.00296 0.75062 0.08400 0.49955 0.43379 67 3PX 0.53164 0.04958 -0.09189 0.21949 -0.22935 68 3PY 0.11843 0.14843 0.54498 0.19688 0.79900 69 3PZ 1.61123 0.31178 -0.38112 0.09650 -0.07062 70 4XX 0.01034 -0.01226 0.00737 0.00501 0.06971 71 4YY -0.00482 -0.01780 -0.02127 -0.00213 -0.01707 72 4ZZ -0.00845 -0.03093 -0.02059 -0.02143 -0.06101 73 4XY -0.00238 0.01810 0.02220 0.05610 0.03383 74 4XZ 0.03837 0.00163 0.05578 -0.01682 0.03457 75 4YZ 0.02525 0.08319 -0.01245 0.03498 0.01878 76 6 C 1S -0.01074 -0.01667 -0.00457 0.00069 -0.00131 77 2S 0.07694 -0.31663 0.18273 -0.14518 0.09202 78 2PX 0.21631 -0.05371 0.01641 -0.18247 0.12399 79 2PY 0.00588 -0.03652 -0.12098 0.08043 -0.14729 80 2PZ 0.53216 -0.25789 -0.15571 -0.16945 0.11781 81 3S -0.00296 0.75062 -0.08394 0.49955 -0.43379 82 3PX -0.53164 0.04957 0.09189 0.21949 0.22935 83 3PY 0.11880 -0.14854 0.54488 -0.19690 0.79898 84 3PZ -1.61121 0.31172 0.38127 0.09646 0.07081 85 4XX -0.01034 -0.01226 -0.00737 0.00501 -0.06971 86 4YY 0.00481 -0.01777 0.02127 -0.00212 0.01706 87 4ZZ 0.00846 -0.03097 0.02059 -0.02144 0.06102 88 4XY -0.00237 -0.01811 0.02222 -0.05610 0.03383 89 4XZ -0.03837 0.00163 -0.05578 -0.01683 -0.03456 90 4YZ 0.02525 -0.08319 -0.01246 -0.03497 0.01876 91 7 H 1S 0.20954 -0.15533 -0.15100 0.15450 -0.15689 92 2S -0.79848 -0.03346 0.20205 -0.56796 0.59376 93 8 H 1S 0.09290 0.16002 0.02591 -0.26993 0.27326 94 2S -0.50390 0.15095 0.57290 1.15237 -0.69892 95 9 H 1S -0.09290 0.16002 -0.02590 -0.26993 -0.27326 96 2S 0.50390 0.15099 -0.57289 1.15237 0.69892 97 10 H 1S -0.20954 -0.15534 0.15099 0.15450 0.15689 98 2S 0.79847 -0.03345 -0.20206 -0.56796 -0.59376 99 11 H 1S -0.06964 -0.36989 0.02845 -0.16351 -0.20059 100 2S 0.99360 0.35848 -0.34588 0.05401 0.01693 101 12 H 1S -0.25294 0.00957 -0.22313 0.16788 -0.25946 102 2S 0.98080 -0.44713 0.23666 -0.44698 0.51483 103 13 H 1S 0.06964 -0.36989 -0.02848 -0.16351 0.20059 104 2S -0.99359 0.35846 0.34591 0.05401 -0.01693 105 14 H 1S 0.25294 0.00956 0.22313 0.16788 0.25946 106 2S -0.98080 -0.44711 -0.23669 -0.44697 -0.51483 107 15 C 1S 0.01961 -0.00164 0.00479 -0.01027 -0.01047 108 2S -0.17434 -0.55636 -0.13600 0.14493 0.17738 109 2PX -0.00857 0.00807 0.00748 0.01271 -0.06350 110 2PY -0.11130 -0.19471 -0.05749 0.00256 -0.03625 111 2PZ 0.30894 0.39518 0.44971 -0.21133 -0.12372 112 3S 0.04210 1.44153 -0.00513 -0.20205 -0.18022 113 3PX 0.07975 0.21742 -0.32316 0.15479 1.05886 114 3PY 0.42948 0.46864 0.46900 -0.02664 0.49022 115 3PZ -1.20726 -0.83499 -1.53863 0.25124 0.15976 116 4XX -0.03391 -0.07484 0.00497 -0.02747 0.06371 117 4YY -0.01634 -0.04042 -0.01514 0.04686 0.00447 118 4ZZ 0.02744 0.03105 -0.01789 -0.01736 -0.05847 119 4XY 0.01321 0.02970 -0.01198 -0.05961 -0.00875 120 4XZ 0.01178 0.00472 -0.00737 0.04876 0.01045 121 4YZ -0.00773 -0.00519 -0.02872 0.05019 0.01280 122 16 O 1S -0.00608 -0.00890 0.00123 0.00142 0.00192 123 2S 0.07459 -0.02462 -0.03073 0.09348 -0.13441 124 2PX 0.02318 -0.09779 0.07296 -0.07003 0.04651 125 2PY 0.02906 -0.02811 -0.02656 -0.09666 -0.15162 126 2PZ -0.00926 -0.02574 0.17220 0.09205 0.18212 127 3S 0.02016 0.12250 0.07806 -0.06681 0.46806 128 3PX 0.12699 0.18801 -0.03888 0.14945 0.01393 129 3PY -0.07150 -0.08421 -0.00462 0.06642 0.14374 130 3PZ 0.07133 0.10719 0.01305 -0.11297 -0.29944 131 4XX 0.01900 -0.03088 -0.00694 0.04364 -0.02994 132 4YY 0.02460 0.02411 -0.00697 0.00059 -0.02345 133 4ZZ 0.01067 -0.03217 -0.01363 0.03900 -0.05814 134 4XY -0.01868 0.00122 -0.01421 0.04428 0.00473 135 4XZ 0.00397 0.03330 -0.00486 -0.01702 -0.01927 136 4YZ -0.00364 0.01333 -0.01359 -0.02510 0.01001 137 17 C 1S 0.00000 0.00914 0.00000 0.02352 0.00000 138 2S 0.00000 -0.13370 0.00000 0.24468 0.00000 139 2PX 0.00000 0.16156 0.00001 0.11154 0.00000 140 2PY -0.04063 0.00000 -0.02001 -0.00001 0.02278 141 2PZ 0.00000 -0.00665 0.00000 0.05736 0.00000 142 3S 0.00000 0.33864 0.00001 -0.37664 0.00000 143 3PX 0.00000 -0.33189 -0.00001 -0.20965 0.00000 144 3PY 0.14751 -0.00001 -0.00038 0.00003 0.05302 145 3PZ 0.00002 0.04213 0.00000 -0.30232 0.00001 146 4XX 0.00000 0.00756 0.00000 -0.00911 0.00000 147 4YY 0.00000 -0.02838 0.00000 0.06599 0.00001 148 4ZZ 0.00000 0.02122 0.00000 0.01704 -0.00001 149 4XY -0.00317 0.00000 0.00186 0.00000 0.01347 150 4XZ 0.00000 -0.03629 0.00000 0.01268 0.00000 151 4YZ 0.00984 -0.00001 -0.00708 0.00001 -0.05383 152 18 C 1S -0.01961 -0.00164 -0.00479 -0.01026 0.01047 153 2S 0.17434 -0.55637 0.13596 0.14492 -0.17738 154 2PX 0.00858 0.00807 -0.00748 0.01271 0.06350 155 2PY -0.11123 0.19462 -0.05737 -0.00251 -0.03628 156 2PZ -0.30897 0.39526 -0.44969 -0.21133 0.12371 157 3S -0.04210 1.44153 0.00524 -0.20205 0.18022 158 3PX -0.07975 0.21739 0.32318 0.15479 -1.05886 159 3PY 0.42920 -0.46849 0.46861 0.02658 0.49026 160 3PZ 1.20736 -0.83521 1.53868 0.25124 -0.15965 161 4XX 0.03391 -0.07483 -0.00497 -0.02747 -0.06371 162 4YY 0.01635 -0.04043 0.01515 0.04688 -0.00447 163 4ZZ -0.02745 0.03105 0.01788 -0.01738 0.05848 164 4XY 0.01321 -0.02970 -0.01198 0.05960 -0.00874 165 4XZ -0.01178 0.00471 0.00737 0.04877 -0.01045 166 4YZ -0.00772 0.00517 -0.02872 -0.05017 0.01278 167 19 H 1S 0.26781 0.24481 0.04231 -0.30794 -0.31053 168 2S -1.01711 -1.15452 -1.04422 0.49044 0.40718 169 20 H 1S 0.00000 0.08953 0.00000 0.09664 0.00000 170 2S 0.00000 -0.16854 0.00000 0.26362 0.00000 171 21 H 1S 0.00000 0.15101 0.00001 0.04377 0.00000 172 2S 0.00000 -0.33370 -0.00001 -0.06415 0.00000 173 22 H 1S -0.26781 0.24482 -0.04229 -0.30794 0.31053 174 2S 1.01711 -1.15460 1.04414 0.49043 -0.40718 175 23 O 1S 0.00608 -0.00890 -0.00123 0.00142 -0.00192 176 2S -0.07459 -0.02462 0.03073 0.09348 0.13441 177 2PX -0.02318 -0.09778 -0.07297 -0.07002 -0.04651 178 2PY 0.02906 0.02812 -0.02652 0.09664 -0.15158 179 2PZ 0.00926 -0.02572 -0.17221 0.09208 -0.18215 180 3S -0.02017 0.12251 -0.07805 -0.06681 -0.46806 181 3PX -0.12699 0.18801 0.03890 0.14945 -0.01393 182 3PY -0.07149 0.08419 -0.00462 -0.06639 0.14367 183 3PZ -0.07135 0.10721 -0.01304 -0.11298 0.29947 184 4XX -0.01900 -0.03089 0.00694 0.04364 0.02994 185 4YY -0.02460 0.02411 0.00698 0.00058 0.02345 186 4ZZ -0.01067 -0.03217 0.01363 0.03901 0.05814 187 4XY -0.01868 -0.00123 -0.01422 -0.04428 0.00472 188 4XZ -0.00398 0.03330 0.00486 -0.01703 0.01927 189 4YZ -0.00364 -0.01331 -0.01359 0.02509 0.01000 101 102 103 104 105 V V V V V Eigenvalues -- 0.93155 0.94839 0.96236 0.96405 0.97722 1 1 C 1S 0.00204 -0.00315 0.00085 0.01319 -0.00845 2 2S 0.10992 0.19316 -0.16120 0.42281 -0.53135 3 2PX -0.09437 0.00275 -0.04234 -0.01574 -0.02815 4 2PY 0.11628 -0.49014 0.09921 -0.14186 0.27973 5 2PZ -0.05293 0.01780 0.01230 -0.00185 0.07025 6 3S -0.04470 -0.60047 0.88266 -0.71599 1.56444 7 3PX 0.17196 -0.00127 0.01073 -0.15686 -0.05150 8 3PY -0.26156 0.88594 -0.13436 0.31795 0.06666 9 3PZ 0.19329 -0.18261 0.25185 0.01539 -0.43898 10 4XX -0.01136 -0.00647 -0.00068 0.03873 -0.10057 11 4YY -0.01919 -0.00092 -0.00176 -0.00721 0.07063 12 4ZZ 0.04394 0.04577 0.00519 0.04802 -0.04373 13 4XY 0.01195 -0.00815 -0.00627 -0.01180 -0.01015 14 4XZ 0.01456 -0.02074 -0.02868 -0.00695 -0.01998 15 4YZ 0.00269 -0.02496 -0.01363 -0.00126 -0.04306 16 2 C 1S 0.00506 -0.00035 -0.00360 0.00123 -0.00532 17 2S 0.22572 0.04149 0.07416 0.49280 -0.08719 18 2PX -0.03049 0.14901 0.03868 -0.19385 0.03187 19 2PY -0.02808 -0.05695 -0.00649 -0.13773 0.16976 20 2PZ -0.08404 0.09580 -0.00300 0.15337 -0.11057 21 3S -0.41706 -0.04772 -0.21019 -0.86032 0.51998 22 3PX -0.01144 -0.22079 -0.18706 0.25885 -0.08915 23 3PY 0.17333 -0.17568 0.22806 0.28537 -0.59381 24 3PZ 0.07728 0.06375 0.37060 -0.39055 0.40303 25 4XX -0.01146 0.02094 0.00444 0.00401 -0.01122 26 4YY 0.01940 0.01684 0.00200 0.03881 0.01919 27 4ZZ 0.02042 -0.02264 -0.00748 0.01201 -0.04070 28 4XY -0.01469 0.01989 0.00084 -0.01546 0.01077 29 4XZ -0.01932 -0.00810 0.00031 0.00602 -0.01327 30 4YZ 0.01695 0.04515 0.00715 0.03933 0.00629 31 3 C 1S 0.00506 -0.00035 0.00360 0.00123 -0.00532 32 2S 0.22572 0.04149 -0.07417 0.49280 -0.08719 33 2PX -0.03049 0.14901 -0.03868 -0.19385 0.03187 34 2PY 0.02810 0.05693 -0.00649 0.13770 -0.16973 35 2PZ -0.08404 0.09581 0.00299 0.15340 -0.11061 36 3S -0.41707 -0.04771 0.21020 -0.86032 0.51998 37 3PX -0.01144 -0.22079 0.18706 0.25885 -0.08915 38 3PY -0.17335 0.17567 0.22814 -0.28528 0.59372 39 3PZ 0.07724 0.06378 -0.37054 -0.39061 0.40317 40 4XX -0.01146 0.02094 -0.00444 0.00401 -0.01122 41 4YY 0.01940 0.01686 -0.00200 0.03882 0.01919 42 4ZZ 0.02042 -0.02266 0.00748 0.01199 -0.04070 43 4XY 0.01470 -0.01989 0.00084 0.01546 -0.01077 44 4XZ -0.01931 -0.00810 -0.00031 0.00603 -0.01327 45 4YZ -0.01695 -0.04514 0.00715 -0.03932 -0.00627 46 4 C 1S 0.00204 -0.00315 -0.00085 0.01319 -0.00845 47 2S 0.10992 0.19316 0.16120 0.42281 -0.53135 48 2PX -0.09437 0.00275 0.04234 -0.01574 -0.02815 49 2PY -0.11627 0.49014 0.09921 0.14187 -0.27975 50 2PZ -0.05295 0.01791 -0.01228 -0.00182 0.07019 51 3S -0.04470 -0.60048 -0.88266 -0.71599 1.56444 52 3PX 0.17197 -0.00127 -0.01073 -0.15685 -0.05151 53 3PY 0.26152 -0.88590 -0.13430 -0.31796 -0.06656 54 3PZ 0.19336 -0.18282 -0.25188 0.01532 -0.43899 55 4XX -0.01136 -0.00647 0.00068 0.03873 -0.10057 56 4YY -0.01919 -0.00093 0.00177 -0.00721 0.07062 57 4ZZ 0.04394 0.04578 -0.00519 0.04802 -0.04371 58 4XY -0.01196 0.00815 -0.00627 0.01180 0.01015 59 4XZ 0.01456 -0.02073 0.02868 -0.00695 -0.01998 60 4YZ -0.00271 0.02495 -0.01363 0.00125 0.04309 61 5 C 1S 0.00784 -0.00441 0.02552 0.00325 -0.00819 62 2S -0.30778 0.18369 -0.71825 0.46912 0.32243 63 2PX -0.31755 0.17092 -0.30249 0.08947 0.14675 64 2PY -0.12626 0.15294 -0.25342 0.09930 0.01559 65 2PZ -0.07624 -0.15159 0.14287 -0.12077 -0.06804 66 3S 0.72951 -0.58280 1.68122 -0.83858 -0.88667 67 3PX 0.47536 -0.07820 0.60664 -0.25563 0.04537 68 3PY 0.14054 -0.11774 0.53649 -0.12274 -0.04910 69 3PZ 0.21526 0.28647 -0.18178 0.19007 0.15548 70 4XX 0.00196 0.02608 -0.06265 0.02619 0.02433 71 4YY -0.05914 0.03310 -0.05049 0.06307 0.06952 72 4ZZ 0.01016 -0.03062 0.04217 -0.00243 -0.06580 73 4XY 0.01566 -0.01837 0.01758 -0.01547 0.00934 74 4XZ 0.03251 -0.00538 0.02947 -0.01341 -0.00657 75 4YZ -0.02461 -0.04253 -0.01464 0.03140 -0.05511 76 6 C 1S 0.00784 -0.00441 -0.02552 0.00325 -0.00819 77 2S -0.30778 0.18369 0.71825 0.46912 0.32243 78 2PX -0.31755 0.17092 0.30249 0.08947 0.14675 79 2PY 0.12628 -0.15291 -0.25339 -0.09927 -0.01558 80 2PZ -0.07621 -0.15162 -0.14292 -0.12079 -0.06805 81 3S 0.72951 -0.58281 -1.68122 -0.83858 -0.88667 82 3PX 0.47536 -0.07820 -0.60664 -0.25564 0.04537 83 3PY -0.14059 0.11767 0.53645 0.12270 0.04907 84 3PZ 0.21523 0.28650 0.18190 0.19010 0.15549 85 4XX 0.00196 0.02608 0.06265 0.02619 0.02434 86 4YY -0.05915 0.03308 0.05050 0.06308 0.06950 87 4ZZ 0.01017 -0.03060 -0.04217 -0.00245 -0.06577 88 4XY -0.01567 0.01837 0.01759 0.01547 -0.00933 89 4XZ 0.03250 -0.00538 -0.02947 -0.01341 -0.00657 90 4YZ 0.02460 0.04254 -0.01461 -0.03139 0.05514 91 7 H 1S 0.00219 -0.27159 0.06586 -0.01880 0.46261 92 2S -0.08303 0.88336 -0.28211 0.48140 -0.81324 93 8 H 1S 0.02511 -0.23965 -0.08516 -0.06360 -0.16163 94 2S 0.11086 0.14655 0.01293 0.62974 -0.37371 95 9 H 1S 0.02511 -0.23965 0.08516 -0.06360 -0.16163 96 2S 0.11086 0.14655 -0.01293 0.62973 -0.37371 97 10 H 1S 0.00219 -0.27159 -0.06586 -0.01880 0.46261 98 2S -0.08303 0.88336 0.28211 0.48140 -0.81324 99 11 H 1S 0.22001 -0.10375 0.52472 -0.20067 -0.16496 100 2S -0.23127 0.38575 -1.12857 0.57445 0.42233 101 12 H 1S 0.23328 -0.20280 -0.37996 -0.04730 -0.22869 102 2S -0.70622 0.25786 0.99060 0.34097 0.29212 103 13 H 1S 0.22001 -0.10376 -0.52472 -0.20067 -0.16496 104 2S -0.23127 0.38576 1.12857 0.57446 0.42233 105 14 H 1S 0.23328 -0.20280 0.37996 -0.04730 -0.22869 106 2S -0.70622 0.25786 -0.99060 0.34096 0.29212 107 15 C 1S 0.00337 0.00370 -0.00228 0.01306 0.00113 108 2S 0.11189 0.04417 0.15014 0.14999 0.03345 109 2PX -0.11259 -0.10641 -0.01050 0.00165 -0.07625 110 2PY 0.03329 0.09169 0.05360 0.00124 -0.09118 111 2PZ 0.05064 -0.11318 -0.22627 0.19239 0.19706 112 3S -0.00867 -0.31927 -0.44695 0.02955 -0.21093 113 3PX 0.34905 0.00876 0.12975 -0.12792 -0.24426 114 3PY -0.16099 -0.08344 -0.18132 0.05603 0.05517 115 3PZ 0.02069 0.14862 0.81927 -0.36111 -0.41497 116 4XX 0.05088 0.02428 0.01036 0.04061 0.02031 117 4YY -0.01707 -0.00340 0.01079 -0.01364 -0.00196 118 4ZZ 0.00282 -0.00406 -0.00788 0.02848 -0.02392 119 4XY 0.02711 -0.02931 0.00581 -0.02580 -0.07713 120 4XZ -0.04327 0.00230 0.00830 -0.00008 0.01354 121 4YZ 0.04207 -0.03820 0.01412 -0.00569 -0.06523 122 16 O 1S 0.00429 0.00052 0.00022 0.00822 0.00832 123 2S -0.18473 -0.01928 0.05330 -0.02491 -0.03479 124 2PX 0.13312 0.03339 -0.04735 0.11588 0.02100 125 2PY -0.25449 -0.02357 0.05337 -0.15445 -0.17386 126 2PZ -0.15470 0.13838 -0.07345 -0.16783 0.06265 127 3S 0.08637 -0.02708 -0.09354 -0.12054 -0.08912 128 3PX -0.10415 0.03735 0.04010 -0.27856 -0.06660 129 3PY 0.47135 0.07429 -0.06365 0.28402 0.27339 130 3PZ 0.04777 -0.17597 -0.01122 0.17738 -0.08292 131 4XX -0.04401 -0.00801 0.01931 -0.00677 -0.01070 132 4YY -0.07523 -0.00390 0.00923 -0.04382 -0.02296 133 4ZZ -0.07133 -0.01469 0.02506 0.01894 0.00508 134 4XY -0.05168 -0.02186 0.00336 -0.01514 0.00233 135 4XZ 0.00878 -0.00154 -0.00779 -0.03174 -0.02073 136 4YZ 0.01849 0.01676 0.00725 -0.03574 -0.01023 137 17 C 1S -0.01345 0.00568 0.00000 -0.00583 0.01323 138 2S -0.86061 -0.66916 0.00000 0.40259 -0.11030 139 2PX 0.17891 0.32273 0.00000 -0.28981 0.13073 140 2PY 0.00003 0.00002 -0.01680 0.00000 0.00002 141 2PZ -0.27452 -0.17295 0.00000 -0.02944 -0.19980 142 3S 2.26966 1.79118 0.00000 -1.02230 0.58718 143 3PX 0.11434 -0.64288 0.00000 1.14169 0.26466 144 3PY -0.00003 -0.00003 0.04740 0.00001 -0.00004 145 3PZ 0.22729 0.26145 0.00001 -0.06337 0.36419 146 4XX -0.00282 -0.03085 0.00000 0.05463 0.00259 147 4YY -0.04261 -0.06118 0.00000 0.08545 0.03298 148 4ZZ -0.03016 0.03594 0.00000 -0.08857 -0.00769 149 4XY 0.00000 0.00000 -0.00716 -0.00001 0.00000 150 4XZ 0.04353 0.00446 0.00000 0.06018 0.02481 151 4YZ 0.00000 -0.00001 0.01407 0.00002 0.00001 152 18 C 1S 0.00337 0.00370 0.00228 0.01306 0.00113 153 2S 0.11189 0.04417 -0.15014 0.14999 0.03344 154 2PX -0.11259 -0.10641 0.01050 0.00165 -0.07625 155 2PY -0.03330 -0.09166 0.05355 -0.00129 0.09114 156 2PZ 0.05063 -0.11320 0.22628 0.19239 0.19708 157 3S -0.00867 -0.31927 0.44695 0.02955 -0.21092 158 3PX 0.34904 0.00876 -0.12975 -0.12793 -0.24426 159 3PY 0.16099 0.08340 -0.18113 -0.05595 -0.05508 160 3PZ 0.02072 0.14864 -0.81931 -0.36112 -0.41498 161 4XX 0.05088 0.02428 -0.01036 0.04061 0.02031 162 4YY -0.01705 -0.00342 -0.01080 -0.01365 -0.00199 163 4ZZ 0.00280 -0.00404 0.00789 0.02849 -0.02390 164 4XY -0.02710 0.02931 0.00582 0.02580 0.07713 165 4XZ -0.04327 0.00231 -0.00830 -0.00007 0.01355 166 4YZ -0.04207 0.03820 0.01412 0.00568 0.06523 167 19 H 1S -0.01623 -0.01659 -0.10571 0.13032 0.09370 168 2S 0.13942 0.15150 0.79266 -0.35026 -0.36569 169 20 H 1S 0.16754 0.39414 0.00000 -0.36311 0.14786 170 2S -0.81385 -0.93905 0.00000 0.67426 -0.48731 171 21 H 1S 0.22371 0.15848 0.00000 0.06250 0.27700 172 2S -0.66233 -0.85814 0.00000 0.77595 -0.09958 173 22 H 1S -0.01623 -0.01659 0.10571 0.13032 0.09370 174 2S 0.13942 0.15150 -0.79266 -0.35026 -0.36569 175 23 O 1S 0.00429 0.00052 -0.00022 0.00822 0.00832 176 2S -0.18473 -0.01928 -0.05330 -0.02491 -0.03479 177 2PX 0.13312 0.03339 0.04735 0.11588 0.02100 178 2PY 0.25452 0.02354 0.05335 0.15449 0.17384 179 2PZ -0.15464 0.13839 0.07346 -0.16779 0.06269 180 3S 0.08637 -0.02708 0.09354 -0.12055 -0.08912 181 3PX -0.10415 0.03735 -0.04010 -0.27856 -0.06660 182 3PY -0.47136 -0.07425 -0.06365 -0.28405 -0.27337 183 3PZ 0.04766 -0.17599 0.01121 0.17731 -0.08298 184 4XX -0.04401 -0.00801 -0.01931 -0.00677 -0.01070 185 4YY -0.07522 -0.00389 -0.00924 -0.04383 -0.02296 186 4ZZ -0.07133 -0.01470 -0.02506 0.01895 0.00508 187 4XY 0.05168 0.02186 0.00335 0.01514 -0.00233 188 4XZ 0.00879 -0.00153 0.00779 -0.03173 -0.02073 189 4YZ -0.01849 -0.01676 0.00725 0.03572 0.01022 106 107 108 109 110 V V V V V Eigenvalues -- 1.00864 1.07007 1.10732 1.10840 1.14720 1 1 C 1S -0.00594 0.01627 -0.01150 -0.01564 0.00578 2 2S -0.14610 0.18836 -0.28848 -0.11415 0.20633 3 2PX 0.04075 0.14627 -0.02076 0.06544 -0.00182 4 2PY 0.03709 -0.07322 -0.04813 0.12246 -0.00765 5 2PZ -0.06045 -0.09059 -0.05469 0.07187 0.08973 6 3S 1.30920 -1.49722 0.90066 0.54984 -0.58961 7 3PX -1.08365 -0.47884 -0.08076 -0.05273 0.09938 8 3PY 0.73388 0.24234 0.62651 -0.60184 -0.03955 9 3PZ 0.38482 -0.20660 0.50696 0.17549 -0.87788 10 4XX -0.01574 0.01436 -0.05640 0.00619 0.09870 11 4YY 0.03113 0.06603 0.02079 -0.08458 0.00950 12 4ZZ 0.00434 -0.05340 -0.00299 0.02690 -0.08578 13 4XY 0.02551 0.05277 0.13555 0.01368 -0.02099 14 4XZ 0.06903 0.01464 0.09755 -0.01945 0.01899 15 4YZ -0.03212 0.04874 -0.00936 -0.02040 0.03847 16 2 C 1S -0.01006 0.01679 0.00104 -0.01685 -0.03374 17 2S -0.00088 0.47138 0.13288 -0.79402 -0.66743 18 2PX -0.01902 0.11921 -0.09069 0.07357 0.02600 19 2PY -0.00318 0.11205 -0.02222 -0.15149 0.00828 20 2PZ -0.00734 0.11468 0.08389 -0.14995 0.09578 21 3S -0.55896 -2.16954 -0.76746 3.30593 1.62471 22 3PX 0.01245 -0.06944 0.03539 -0.16833 -0.01503 23 3PY -0.00536 -1.27491 0.14926 1.45885 -0.26735 24 3PZ 0.73685 -1.12913 0.20981 1.31169 -0.60133 25 4XX 0.01690 0.01828 -0.00353 0.00011 0.07166 26 4YY -0.00323 -0.01938 0.01471 0.02259 -0.09231 27 4ZZ -0.04484 0.06746 -0.02127 -0.10177 -0.04796 28 4XY 0.00535 0.02095 -0.00917 0.00267 0.01536 29 4XZ -0.04159 -0.02841 -0.10032 0.01223 0.00349 30 4YZ 0.00806 -0.04955 -0.01460 0.05785 -0.00694 31 3 C 1S 0.01006 -0.01679 0.00104 0.01685 -0.03374 32 2S 0.00088 -0.47138 0.13294 0.79401 -0.66743 33 2PX 0.01902 -0.11921 -0.09069 -0.07356 0.02600 34 2PY -0.00319 0.11208 0.02219 -0.15153 -0.00830 35 2PZ 0.00734 -0.11465 0.08390 0.14991 0.09577 36 3S 0.55896 2.16954 -0.76771 -3.30588 1.62472 37 3PX -0.01245 0.06944 0.03541 0.16832 -0.01503 38 3PY -0.00520 -1.27517 -0.14920 1.45916 0.26749 39 3PZ -0.73685 1.12885 0.20969 -1.31138 -0.60127 40 4XX -0.01690 -0.01828 -0.00353 -0.00011 0.07166 41 4YY 0.00322 0.01940 0.01470 -0.02261 -0.09231 42 4ZZ 0.04484 -0.06748 -0.02126 0.10179 -0.04796 43 4XY 0.00534 0.02095 0.00919 0.00267 -0.01537 44 4XZ 0.04159 0.02841 -0.10032 -0.01222 0.00348 45 4YZ 0.00805 -0.04952 0.01462 0.05782 0.00692 46 4 C 1S 0.00594 -0.01627 -0.01150 0.01564 0.00578 47 2S 0.14610 -0.18836 -0.28847 0.11417 0.20633 48 2PX -0.04075 -0.14627 -0.02076 -0.06544 -0.00183 49 2PY 0.03707 -0.07324 0.04816 0.12247 0.00763 50 2PZ 0.06045 0.09057 -0.05469 -0.07184 0.08974 51 3S -1.30919 1.49722 0.90063 -0.54990 -0.58960 52 3PX 1.08365 0.47884 -0.08075 0.05273 0.09938 53 3PY 0.73396 0.24229 -0.62667 -0.60176 0.03975 54 3PZ -0.38465 0.20665 0.50681 -0.17567 -0.87788 55 4XX 0.01574 -0.01436 -0.05640 -0.00618 0.09870 56 4YY -0.03112 -0.06605 0.02080 0.08459 0.00952 57 4ZZ -0.00435 0.05342 -0.00298 -0.02691 -0.08579 58 4XY 0.02553 0.05278 -0.13558 0.01369 0.02099 59 4XZ -0.06902 -0.01463 0.09752 0.01945 0.01900 60 4YZ -0.03212 0.04870 0.00937 -0.02038 -0.03844 61 5 C 1S 0.00217 -0.00647 -0.00881 0.00554 0.01134 62 2S -0.14196 -0.20200 0.10097 0.26618 0.18058 63 2PX -0.04365 -0.00170 0.07633 0.02884 0.07026 64 2PY 0.05379 0.03772 0.00285 0.00775 -0.00208 65 2PZ 0.10441 0.14090 -0.03846 -0.05307 0.20751 66 3S 0.53185 0.54573 -0.10232 -1.03257 -0.54513 67 3PX 0.20827 0.13105 0.03334 -0.17822 -0.22843 68 3PY -0.87946 -0.64230 0.21023 0.39907 -0.17615 69 3PZ -0.57435 -0.90224 -0.17405 0.13537 -0.50002 70 4XX 0.02085 0.03402 0.00510 -0.00595 -0.05018 71 4YY 0.00449 -0.00306 0.01713 0.00853 0.01107 72 4ZZ -0.03108 -0.06034 -0.01715 0.01816 0.06592 73 4XY -0.01776 -0.00166 0.14197 0.01116 0.01346 74 4XZ 0.03114 0.07025 -0.10658 0.00438 -0.02470 75 4YZ 0.01466 0.01299 -0.02246 -0.00069 0.10243 76 6 C 1S -0.00217 0.00647 -0.00881 -0.00554 0.01134 77 2S 0.14196 0.20200 0.10095 -0.26619 0.18058 78 2PX 0.04365 0.00170 0.07633 -0.02885 0.07026 79 2PY 0.05382 0.03775 -0.00284 0.00774 0.00203 80 2PZ -0.10440 -0.14089 -0.03846 0.05307 0.20751 81 3S -0.53185 -0.54573 -0.10224 1.03258 -0.54514 82 3PX -0.20827 -0.13105 0.03335 0.17822 -0.22843 83 3PY -0.87959 -0.64251 -0.21016 0.39912 0.17626 84 3PZ 0.57415 0.90210 -0.17410 -0.13526 -0.49998 85 4XX -0.02085 -0.03402 0.00510 0.00595 -0.05018 86 4YY -0.00449 0.00305 0.01712 -0.00854 0.01111 87 4ZZ 0.03109 0.06035 -0.01714 -0.01816 0.06588 88 4XY -0.01775 -0.00164 -0.14194 0.01117 -0.01346 89 4XZ -0.03114 -0.07025 -0.10662 -0.00437 -0.02470 90 4YZ 0.01465 0.01298 0.02247 -0.00069 -0.10244 91 7 H 1S 0.13837 0.13428 0.13276 -0.19047 -0.00325 92 2S -0.03150 0.09283 -0.00646 -0.12669 0.12278 93 8 H 1S -0.15708 0.23446 -0.05227 -0.30503 -0.03122 94 2S -0.12223 0.30612 0.12337 -0.52551 -0.07364 95 9 H 1S 0.15708 -0.23446 -0.05225 0.30504 -0.03122 96 2S 0.12223 -0.30612 0.12341 0.52550 -0.07364 97 10 H 1S -0.13837 -0.13428 0.13278 0.19046 -0.00325 98 2S 0.03150 -0.09283 -0.00645 0.12669 0.12278 99 11 H 1S -0.05646 -0.16530 -0.15994 -0.00469 0.00659 100 2S -0.12382 -0.24564 -0.01211 0.19226 -0.18909 101 12 H 1S -0.13767 -0.16658 -0.12707 -0.00495 0.15782 102 2S 0.02643 0.04305 0.13047 -0.16392 0.36338 103 13 H 1S 0.05646 0.16530 -0.15994 0.00470 0.00659 104 2S 0.12382 0.24564 -0.01212 -0.19226 -0.18909 105 14 H 1S 0.13767 0.16658 -0.12707 0.00496 0.15781 106 2S -0.02643 -0.04305 0.13048 0.16391 0.36338 107 15 C 1S -0.02501 -0.01999 0.01835 0.01178 0.02121 108 2S -0.51706 -0.29309 0.18471 0.27827 0.31493 109 2PX -0.12203 0.03555 0.04376 0.01385 0.05913 110 2PY 0.06419 0.03131 -0.13783 0.01197 -0.08032 111 2PZ -0.12596 0.14551 -0.02428 -0.00622 0.15412 112 3S 2.95958 1.17589 -0.29218 -0.95297 -0.13744 113 3PX 0.12833 -0.39937 0.01896 -0.12228 -0.71763 114 3PY -0.98252 -0.53189 0.53769 0.32295 0.11936 115 3PZ 1.62754 -0.71237 -0.35244 -0.16582 -0.19812 116 4XX -0.01348 0.00820 0.05662 0.03815 0.00524 117 4YY -0.01337 -0.00661 0.09896 0.01080 0.02199 118 4ZZ 0.05443 -0.04698 -0.10313 -0.01746 0.06202 119 4XY 0.00495 0.00220 0.11588 0.00325 -0.10785 120 4XZ -0.07255 0.05900 -0.05860 0.02825 0.04809 121 4YZ 0.00000 -0.01338 0.01125 -0.01287 0.07957 122 16 O 1S 0.00433 0.00000 -0.00847 0.00690 0.02049 123 2S -0.37798 -0.10179 -0.06990 0.03302 0.39283 124 2PX 0.23999 -0.28744 -0.00026 -0.18455 0.16930 125 2PY -0.30162 -0.12354 0.27705 -0.20851 -0.01223 126 2PZ -0.03978 -0.24102 -0.24206 -0.29836 -0.22250 127 3S 0.38525 0.04432 0.08838 -0.07241 -1.03458 128 3PX -0.72948 0.40833 0.02527 0.30935 -0.29767 129 3PY 0.56235 0.26059 -0.52606 0.32277 0.07256 130 3PZ 0.03000 0.43194 0.35809 0.38676 0.49615 131 4XX -0.12153 -0.12697 -0.01672 -0.04649 0.18153 132 4YY -0.07067 -0.01258 -0.03600 0.06329 0.01742 133 4ZZ -0.16708 0.04857 0.00892 0.03092 0.13776 134 4XY -0.00212 -0.00324 -0.02382 -0.02471 0.07144 135 4XZ 0.06803 -0.03790 0.01526 -0.06537 -0.05018 136 4YZ -0.01192 -0.00594 0.07415 0.01454 0.00237 137 17 C 1S 0.00000 0.00000 -0.05578 0.00000 -0.00400 138 2S 0.00000 0.00000 -0.81610 0.00003 -0.09666 139 2PX 0.00000 0.00000 -0.15563 0.00001 0.32558 140 2PY 0.22706 0.04514 0.00000 0.01595 0.00001 141 2PZ 0.00003 0.00001 -0.00104 0.00000 -0.05382 142 3S 0.00000 0.00000 1.19003 -0.00005 0.40968 143 3PX 0.00000 0.00000 0.10554 0.00000 -0.46582 144 3PY -0.79591 -0.01294 -0.00002 0.09559 0.00003 145 3PZ -0.00009 0.00000 0.18431 0.00000 -0.24302 146 4XX 0.00000 0.00000 -0.07498 0.00000 -0.14797 147 4YY 0.00001 -0.00002 -0.11457 -0.00001 0.05474 148 4ZZ -0.00001 0.00002 -0.01153 0.00001 0.03209 149 4XY 0.01787 0.13414 0.00000 0.09626 -0.00002 150 4XZ 0.00000 0.00001 0.06999 0.00001 0.15080 151 4YZ -0.07637 0.08389 -0.00001 0.05225 0.00000 152 18 C 1S 0.02501 0.01999 0.01835 -0.01178 0.02121 153 2S 0.51706 0.29309 0.18469 -0.27828 0.31493 154 2PX 0.12203 -0.03555 0.04375 -0.01386 0.05913 155 2PY 0.06416 0.03134 0.13783 0.01195 0.08028 156 2PZ 0.12597 -0.14551 -0.02425 0.00622 0.15414 157 3S -2.95959 -1.17589 -0.29211 0.95299 -0.13744 158 3PX -0.12833 0.39937 0.01897 0.12227 -0.71763 159 3PY -0.98215 -0.53205 -0.53759 0.32295 -0.11932 160 3PZ -1.62776 0.71225 -0.35255 0.16591 -0.19814 161 4XX 0.01348 -0.00821 0.05662 -0.03815 0.00523 162 4YY 0.01337 0.00662 0.09896 -0.01080 0.02203 163 4ZZ -0.05443 0.04698 -0.10313 0.01747 0.06199 164 4XY 0.00493 0.00222 -0.11586 0.00326 0.10784 165 4XZ 0.07255 -0.05900 -0.05863 -0.02825 0.04812 166 4YZ 0.00001 -0.01339 -0.01120 -0.01288 -0.07958 167 19 H 1S 0.27443 -0.11138 -0.16340 -0.03780 0.06823 168 2S 0.18060 -0.37456 0.04497 0.12302 -0.14643 169 20 H 1S 0.00000 0.00000 -0.09907 0.00000 0.23371 170 2S 0.00000 0.00000 -0.43454 0.00002 -0.22652 171 21 H 1S 0.00000 0.00000 -0.10952 0.00000 0.13728 172 2S 0.00000 0.00000 -0.13591 0.00001 -0.46923 173 22 H 1S -0.27443 0.11138 -0.16340 0.03781 0.06823 174 2S -0.18060 0.37456 0.04496 -0.12302 -0.14643 175 23 O 1S -0.00433 0.00000 -0.00847 -0.00690 0.02049 176 2S 0.37798 0.10179 -0.06990 -0.03302 0.39283 177 2PX -0.23999 0.28744 -0.00024 0.18455 0.16930 178 2PY -0.30163 -0.12359 -0.27701 -0.20855 0.01228 179 2PZ 0.03971 0.24100 -0.24210 0.29833 -0.22250 180 3S -0.38525 -0.04432 0.08840 0.07241 -1.03458 181 3PX 0.72948 -0.40833 0.02524 -0.30935 -0.29766 182 3PY 0.56236 0.26069 0.52600 0.32281 -0.07267 183 3PZ -0.02987 -0.43188 0.35818 -0.38671 0.49613 184 4XX 0.12152 0.12697 -0.01671 0.04649 0.18153 185 4YY 0.07067 0.01258 -0.03597 -0.06329 0.01743 186 4ZZ 0.16707 -0.04857 0.00889 -0.03092 0.13776 187 4XY -0.00210 -0.00325 0.02381 -0.02472 -0.07143 188 4XZ -0.06803 0.03790 0.01527 0.06537 -0.05019 189 4YZ -0.01195 -0.00592 -0.07416 0.01454 -0.00241 111 112 113 114 115 V V V V V Eigenvalues -- 1.17860 1.19558 1.21594 1.27201 1.28479 1 1 C 1S 0.00162 -0.04051 0.02025 0.01447 -0.02905 2 2S -0.06707 -0.63618 0.49644 0.11747 -0.46193 3 2PX 0.01655 -0.11059 0.01324 0.03070 0.00696 4 2PY 0.00444 -0.11516 -0.22617 0.02700 0.02379 5 2PZ -0.10418 0.07897 0.07720 -0.01627 -0.05145 6 3S -0.44215 2.23376 -1.46737 -0.56194 1.42162 7 3PX 1.08748 0.35072 0.66495 -1.03229 -0.03722 8 3PY -0.37955 0.35554 1.75414 -0.18967 -0.00102 9 3PZ 0.71260 -0.62698 -0.37217 0.21638 0.49199 10 4XX 0.01315 -0.05598 -0.05949 -0.00668 -0.06867 11 4YY -0.01279 -0.00298 0.16448 -0.00384 -0.03604 12 4ZZ -0.01799 -0.01254 -0.03242 0.02735 0.03559 13 4XY -0.09745 -0.05522 -0.04639 0.00505 -0.13416 14 4XZ -0.11065 0.01277 -0.06656 0.01381 -0.10366 15 4YZ 0.01410 0.01048 -0.05388 -0.01824 -0.02530 16 2 C 1S 0.01703 0.01218 -0.01250 0.00233 0.02327 17 2S 0.35645 0.20385 -0.35148 0.02484 0.41299 18 2PX -0.04333 -0.01259 0.00463 -0.02647 -0.04962 19 2PY 0.02343 0.02816 -0.07405 -0.01431 -0.00243 20 2PZ 0.03985 -0.02041 -0.01864 -0.01222 -0.05180 21 3S -1.12249 -0.28941 0.01534 -0.13077 -1.20599 22 3PX 0.12422 -0.06236 -0.04294 0.06186 0.03077 23 3PY 0.20669 -0.22579 -1.27322 0.12883 0.26257 24 3PZ -0.47508 0.41949 0.67364 -0.04860 0.46371 25 4XX -0.01952 -0.03968 0.02721 0.01688 -0.10364 26 4YY 0.00542 0.04002 -0.01350 0.00083 0.07076 27 4ZZ 0.06659 0.02666 -0.06333 -0.01322 0.04862 28 4XY -0.02037 -0.00896 -0.01109 0.23873 0.04852 29 4XZ 0.09764 -0.02191 0.06929 -0.10514 0.09516 30 4YZ -0.03475 -0.00223 0.02245 0.01911 0.01352 31 3 C 1S -0.01703 0.01218 0.01250 0.00233 0.02327 32 2S -0.35645 0.20385 0.35148 0.02484 0.41298 33 2PX 0.04333 -0.01259 -0.00463 -0.02647 -0.04962 34 2PY 0.02344 -0.02816 -0.07405 0.01432 0.00244 35 2PZ -0.03985 -0.02042 0.01862 -0.01221 -0.05179 36 3S 1.12248 -0.28939 -0.01534 -0.13076 -1.20596 37 3PX -0.12422 -0.06237 0.04294 0.06186 0.03078 38 3PY 0.20658 0.22569 -1.27307 -0.12882 -0.26268 39 3PZ 0.47512 0.41955 -0.67393 -0.04865 0.46363 40 4XX 0.01952 -0.03968 -0.02721 0.01688 -0.10364 41 4YY -0.00541 0.04002 0.01349 0.00083 0.07077 42 4ZZ -0.06661 0.02666 0.06334 -0.01323 0.04862 43 4XY -0.02035 0.00896 -0.01108 -0.23871 -0.04854 44 4XZ -0.09764 -0.02191 -0.06929 -0.10519 0.09514 45 4YZ -0.03474 0.00224 0.02244 -0.01911 -0.01352 46 4 C 1S -0.00162 -0.04051 -0.02025 0.01447 -0.02905 47 2S 0.06708 -0.63618 -0.49644 0.11747 -0.46193 48 2PX -0.01655 -0.11059 -0.01324 0.03070 0.00696 49 2PY 0.00441 0.11514 -0.22615 -0.02700 -0.02377 50 2PZ 0.10418 0.07900 -0.07726 -0.01628 -0.05146 51 3S 0.44212 2.23377 1.46737 -0.56197 1.42158 52 3PX -1.08748 0.35070 -0.66495 -1.03229 -0.03722 53 3PY -0.37939 -0.35540 1.75406 0.18961 0.00089 54 3PZ -0.71267 -0.62707 0.37258 0.21643 0.49199 55 4XX -0.01315 -0.05598 0.05949 -0.00668 -0.06867 56 4YY 0.01278 -0.00297 -0.16446 -0.00384 -0.03605 57 4ZZ 0.01800 -0.01255 0.03240 0.02735 0.03560 58 4XY -0.09747 0.05521 -0.04641 -0.00506 0.13418 59 4XZ 0.11063 0.01279 0.06655 0.01381 -0.10363 60 4YZ 0.01410 -0.01048 -0.05394 0.01824 0.02528 61 5 C 1S -0.01322 0.00020 -0.03913 -0.06101 -0.00498 62 2S -0.10511 -0.14066 -0.48565 -0.97070 -0.24673 63 2PX -0.08316 0.17918 -0.13999 0.11047 0.02421 64 2PY -0.01121 0.09749 0.00234 0.08281 0.03377 65 2PZ -0.12750 -0.00757 -0.05140 0.08521 -0.09118 66 3S 0.39912 -0.74994 2.46959 2.50218 0.16681 67 3PX 0.50864 0.05055 0.47136 -0.61624 -0.02301 68 3PY 0.45020 -0.41139 -0.95795 0.37667 -0.11634 69 3PZ 1.17696 -0.16132 0.32624 -0.05747 0.16869 70 4XX -0.07718 -0.03757 -0.06501 -0.08836 -0.02780 71 4YY -0.01061 -0.00842 0.00195 -0.07393 -0.00529 72 4ZZ 0.06634 0.00365 0.00782 -0.00120 -0.00380 73 4XY 0.02670 0.02877 -0.03319 -0.03113 -0.13960 74 4XZ -0.08417 0.06047 -0.04154 -0.01124 0.13166 75 4YZ -0.04548 -0.01744 0.02600 0.07512 0.00408 76 6 C 1S 0.01322 0.00020 0.03913 -0.06101 -0.00498 77 2S 0.10511 -0.14066 0.48565 -0.97070 -0.24672 78 2PX 0.08316 0.17918 0.13998 0.11047 0.02421 79 2PY -0.01123 -0.09749 0.00233 -0.08282 -0.03375 80 2PZ 0.12750 -0.00759 0.05140 0.08519 -0.09119 81 3S -0.39911 -0.74995 -2.46958 2.50217 0.16679 82 3PX -0.50864 0.05053 -0.47136 -0.61624 -0.02301 83 3PY 0.45046 0.41143 -0.95787 -0.37665 0.11632 84 3PZ -1.17685 -0.16125 -0.32646 -0.05756 0.16871 85 4XX 0.07718 -0.03757 0.06501 -0.08836 -0.02780 86 4YY 0.01063 -0.00843 -0.00196 -0.07390 -0.00529 87 4ZZ -0.06636 0.00365 -0.00781 -0.00123 -0.00380 88 4XY 0.02668 -0.02878 -0.03320 0.03113 0.13957 89 4XZ 0.08418 0.06047 0.04153 -0.01123 0.13169 90 4YZ -0.04546 0.01743 0.02600 -0.07514 -0.00408 91 7 H 1S -0.08365 -0.17821 0.45825 0.03526 -0.14748 92 2S -0.12383 -0.07843 0.72465 -0.03995 -0.19263 93 8 H 1S 0.24287 -0.13015 -0.37176 0.05233 0.04570 94 2S 0.33008 -0.12875 -0.50255 0.05060 0.03763 95 9 H 1S -0.24287 -0.13016 0.37176 0.05234 0.04570 96 2S -0.33008 -0.12875 0.50255 0.05061 0.03764 97 10 H 1S 0.08365 -0.17821 -0.45825 0.03526 -0.14748 98 2S 0.12383 -0.07843 -0.72465 -0.03994 -0.19262 99 11 H 1S 0.18361 0.03861 -0.08689 -0.21380 0.02066 100 2S 0.08961 0.00992 -0.07101 -0.49550 0.11334 101 12 H 1S 0.30572 0.03198 0.23819 -0.17766 0.01435 102 2S 0.34330 0.14754 0.32167 -0.09318 -0.13713 103 13 H 1S -0.18361 0.03861 0.08689 -0.21380 0.02066 104 2S -0.08961 0.00992 0.07101 -0.49550 0.11334 105 14 H 1S -0.30572 0.03197 -0.23819 -0.17767 0.01435 106 2S -0.34330 0.14753 -0.32167 -0.09318 -0.13714 107 15 C 1S 0.03641 0.00943 -0.01692 0.04107 -0.00498 108 2S 0.47946 0.09236 -0.21275 0.78247 -0.21269 109 2PX -0.14099 0.06117 0.01832 0.15649 0.00144 110 2PY 0.12594 0.08515 0.02737 -0.04912 -0.04158 111 2PZ 0.20537 -0.19383 0.16832 -0.04311 -0.02820 112 3S -1.62557 -0.85419 1.17935 -1.62209 0.46179 113 3PX -0.01939 -0.89670 0.15760 -0.36835 -0.23349 114 3PY -0.47145 -0.42366 -1.39795 -0.22109 0.22543 115 3PZ -1.32996 0.29380 -1.30426 0.08639 -0.03814 116 4XX 0.12483 0.02583 0.00404 0.12479 0.03172 117 4YY 0.01105 -0.01257 0.01443 0.04029 -0.02467 118 4ZZ -0.07206 0.00306 -0.05776 -0.03249 -0.02319 119 4XY 0.04181 -0.00607 0.05521 0.03816 -0.20190 120 4XZ -0.03969 0.02521 0.00530 0.01048 0.10776 121 4YZ 0.00801 -0.04253 0.07728 -0.11613 -0.07753 122 16 O 1S -0.00711 -0.00426 -0.01278 -0.01587 0.02190 123 2S -0.14350 -0.04252 -0.14419 -0.13053 0.20369 124 2PX 0.18749 -0.14918 0.00230 0.14104 0.02626 125 2PY -0.20676 -0.15189 0.03456 0.01063 0.16726 126 2PZ -0.12969 -0.36590 0.03201 0.08749 -0.05879 127 3S 0.92113 0.13925 0.58836 0.65076 -0.86449 128 3PX -0.17143 0.13488 0.18840 -0.25105 -0.16560 129 3PY 0.34205 0.22905 0.01675 -0.14441 -0.20993 130 3PZ 0.36367 0.78027 0.04108 -0.14287 0.08870 131 4XX -0.04386 -0.05871 -0.05252 -0.07988 0.10827 132 4YY 0.00930 0.07308 -0.07298 -0.03760 -0.12312 133 4ZZ -0.09338 -0.06850 -0.00627 -0.03604 0.24223 134 4XY -0.07707 0.03390 0.00922 -0.05675 0.09616 135 4XZ -0.08528 -0.00809 0.00496 -0.02490 -0.04986 136 4YZ 0.04485 0.08681 0.05110 -0.01078 -0.01502 137 17 C 1S 0.00000 0.05054 0.00000 0.01558 -0.02725 138 2S -0.00001 0.70827 0.00000 0.32443 -0.49249 139 2PX 0.00000 -0.03079 0.00000 -0.04221 -0.06590 140 2PY 0.13555 -0.00001 0.02088 0.00000 0.00001 141 2PZ 0.00001 0.07178 0.00000 -0.03780 -0.08349 142 3S 0.00002 -1.99034 0.00000 -1.10886 0.88289 143 3PX 0.00000 -0.43918 0.00000 0.15809 0.29668 144 3PY -0.60369 0.00007 -0.03246 -0.00004 -0.00002 145 3PZ -0.00006 -0.64782 0.00000 0.37965 0.17771 146 4XX 0.00000 -0.01916 0.00000 0.04613 -0.11755 147 4YY 0.00000 -0.03226 0.00000 -0.01616 0.11258 148 4ZZ 0.00000 0.15527 0.00000 -0.02001 -0.08236 149 4XY -0.00107 0.00001 -0.01540 0.00000 -0.00003 150 4XZ 0.00000 -0.07377 0.00000 0.03403 0.24037 151 4YZ -0.00145 -0.00002 0.02473 0.00000 0.00003 152 18 C 1S -0.03641 0.00943 0.01692 0.04107 -0.00498 153 2S -0.47946 0.09236 0.21275 0.78248 -0.21268 154 2PX 0.14099 0.06118 -0.01832 0.15649 0.00144 155 2PY 0.12598 -0.08510 0.02741 0.04913 0.04159 156 2PZ -0.20534 -0.19385 -0.16831 -0.04310 -0.02819 157 3S 1.62559 -0.85418 -1.17934 -1.62210 0.46179 158 3PX 0.01941 -0.89670 -0.15760 -0.36836 -0.23351 159 3PY -0.47176 0.42358 -1.39824 0.22107 -0.22542 160 3PZ 1.32984 0.29392 1.30394 0.08645 -0.03818 161 4XX -0.12483 0.02583 -0.00404 0.12479 0.03172 162 4YY -0.01105 -0.01259 -0.01446 0.04024 -0.02470 163 4ZZ 0.07206 0.00308 0.05779 -0.03244 -0.02316 164 4XY 0.04180 0.00606 0.05521 -0.03816 0.20188 165 4XZ 0.03970 0.02521 -0.00528 0.01047 0.10781 166 4YZ 0.00799 0.04253 0.07726 0.11615 0.07753 167 19 H 1S -0.09347 0.10287 -0.23521 0.13327 -0.02965 168 2S -0.04687 0.35565 -0.27769 0.42398 -0.13234 169 20 H 1S 0.00000 0.33037 0.00000 0.04504 -0.11326 170 2S -0.00001 0.53394 0.00000 0.01244 -0.20980 171 21 H 1S 0.00000 -0.01984 0.00000 0.14223 -0.01469 172 2S 0.00000 0.24224 0.00000 0.26562 -0.00810 173 22 H 1S 0.09347 0.10287 0.23521 0.13327 -0.02965 174 2S 0.04687 0.35565 0.27769 0.42398 -0.13233 175 23 O 1S 0.00711 -0.00426 0.01278 -0.01587 0.02190 176 2S 0.14350 -0.04252 0.14419 -0.13053 0.20369 177 2PX -0.18749 -0.14919 -0.00230 0.14104 0.02627 178 2PY -0.20680 0.15197 0.03456 -0.01065 -0.16725 179 2PZ 0.12965 -0.36587 -0.03200 0.08748 -0.05883 180 3S -0.92113 0.13923 -0.58836 0.65075 -0.86451 181 3PX 0.17143 0.13489 -0.18840 -0.25106 -0.16561 182 3PY 0.34213 -0.22922 0.01676 0.14445 0.20991 183 3PZ -0.36360 0.78021 -0.04108 -0.14284 0.08875 184 4XX 0.04386 -0.05871 0.05252 -0.07988 0.10827 185 4YY -0.00932 0.07311 0.07296 -0.03761 -0.12312 186 4ZZ 0.09340 -0.06853 0.00629 -0.03603 0.24224 187 4XY -0.07709 -0.03390 0.00922 0.05676 -0.09614 188 4XZ 0.08527 -0.00810 -0.00496 -0.02488 -0.04989 189 4YZ 0.04483 -0.08677 0.05111 0.01078 0.01492 116 117 118 119 120 V V V V V Eigenvalues -- 1.30088 1.38527 1.39304 1.47963 1.49597 1 1 C 1S 0.01271 0.00150 0.04481 -0.00395 0.01769 2 2S 0.07533 -0.05269 0.77771 -0.09500 0.13583 3 2PX 0.00028 -0.00017 -0.15401 -0.08515 0.05920 4 2PY -0.33721 -0.11513 -0.01012 -0.17433 0.00072 5 2PZ -0.07234 -0.08088 0.01645 0.00012 -0.00600 6 3S -2.28397 -0.25395 -2.02777 -0.31521 -0.69117 7 3PX -0.29552 0.43961 0.14545 0.05712 0.31793 8 3PY 0.77190 0.76438 0.16261 0.48603 -0.10086 9 3PZ 0.09303 0.87150 -0.29676 -0.18931 0.56964 10 4XX -0.01048 -0.08680 0.01992 -0.02484 0.00656 11 4YY 0.05596 0.03881 0.02970 0.03596 0.00808 12 4ZZ -0.07552 0.03542 0.02246 -0.03863 0.00876 13 4XY 0.06069 0.05876 -0.06832 -0.08085 -0.08635 14 4XZ 0.03895 0.04695 -0.02001 -0.00442 -0.07804 15 4YZ -0.03574 -0.06722 -0.03159 -0.05351 -0.08595 16 2 C 1S -0.02136 -0.00065 -0.01735 -0.00937 -0.00416 17 2S -0.52583 -0.01056 -0.07860 -0.24813 -0.16575 18 2PX -0.01871 -0.06499 -0.05781 -0.00019 -0.00417 19 2PY -0.05909 -0.02072 0.00378 -0.02942 -0.05905 20 2PZ 0.16801 0.04957 -0.07358 0.08441 0.09173 21 3S 1.80388 -0.38565 0.80262 0.79015 -0.16733 22 3PX 0.12456 0.01847 0.03733 -0.00038 -0.07972 23 3PY 0.59267 0.36253 -0.26753 0.27419 0.36276 24 3PZ -1.74792 0.04618 -0.30665 -0.79640 -0.27076 25 4XX 0.02361 0.00226 0.05477 0.03978 0.07109 26 4YY -0.00626 0.00338 -0.03208 -0.00351 -0.04249 27 4ZZ -0.06450 -0.02018 -0.05016 -0.04103 -0.00641 28 4XY 0.00914 -0.02403 0.04630 0.00287 0.20739 29 4XZ -0.03776 -0.01882 -0.04687 0.00043 0.15475 30 4YZ -0.06328 -0.01029 0.06351 -0.03176 -0.03775 31 3 C 1S 0.02136 0.00065 -0.01735 0.00937 -0.00416 32 2S 0.52584 0.01056 -0.07860 0.24813 -0.16575 33 2PX 0.01871 0.06499 -0.05781 0.00019 -0.00417 34 2PY -0.05905 -0.02071 -0.00377 -0.02940 0.05903 35 2PZ -0.16803 -0.04958 -0.07358 -0.08442 0.09174 36 3S -1.80389 0.38567 0.80261 -0.79015 -0.16733 37 3PX -0.12456 -0.01847 0.03733 0.00038 -0.07972 38 3PY 0.59227 0.36255 0.26759 0.27401 -0.36270 39 3PZ 1.74806 -0.04610 -0.30659 0.79647 -0.27084 40 4XX -0.02361 -0.00226 0.05477 -0.03979 0.07109 41 4YY 0.00629 -0.00337 -0.03206 0.00353 -0.04251 42 4ZZ 0.06448 0.02017 -0.05019 0.04102 -0.00639 43 4XY 0.00913 -0.02403 -0.04629 0.00288 -0.20742 44 4XZ 0.03776 0.01881 -0.04688 -0.00043 0.15471 45 4YZ -0.06330 -0.01030 -0.06350 -0.03177 0.03775 46 4 C 1S -0.01271 -0.00150 0.04481 0.00395 0.01769 47 2S -0.07534 0.05271 0.77771 0.09499 0.13583 48 2PX -0.00028 0.00017 -0.15401 0.08515 0.05921 49 2PY -0.33722 -0.11515 0.01012 -0.17433 -0.00072 50 2PZ 0.07226 0.08085 0.01645 -0.00016 -0.00600 51 3S 2.28398 0.25389 -2.02778 0.31522 -0.69116 52 3PX 0.29551 -0.43961 0.14547 -0.05713 0.31793 53 3PY 0.77192 0.76457 -0.16256 0.48598 0.10074 54 3PZ -0.09284 -0.87134 -0.29677 0.18941 0.56967 55 4XX 0.01048 0.08680 0.01991 0.02484 0.00656 56 4YY -0.05594 -0.03879 0.02969 -0.03594 0.00804 57 4ZZ 0.07551 -0.03545 0.02247 0.03861 0.00879 58 4XY 0.06070 0.05877 0.06832 -0.08085 0.08637 59 4XZ -0.03893 -0.04693 -0.01999 0.00440 -0.07802 60 4YZ -0.03578 -0.06722 0.03160 -0.05354 0.08595 61 5 C 1S 0.02377 -0.00501 -0.01358 0.03319 0.02097 62 2S 0.45649 -0.07536 -0.12432 0.41638 0.39895 63 2PX -0.00561 -0.06123 -0.03286 -0.05759 -0.17645 64 2PY -0.05069 -0.02401 0.00643 -0.02066 -0.08662 65 2PZ 0.06860 -0.03293 0.07263 -0.01348 -0.02667 66 3S -1.34700 0.57073 0.55663 -1.19789 -0.44801 67 3PX -0.14062 0.43481 -0.09015 0.12009 0.25129 68 3PY -0.46409 -0.44036 0.17062 0.29874 0.09625 69 3PZ -0.26835 0.60840 -0.05393 0.24656 0.06867 70 4XX 0.01454 -0.05297 0.01691 0.00287 -0.02246 71 4YY 0.02882 0.01428 -0.00846 0.00385 0.03776 72 4ZZ -0.00932 0.03484 -0.02885 0.03249 0.02370 73 4XY -0.05361 -0.06961 -0.06192 -0.00014 -0.07601 74 4XZ 0.04363 -0.02947 0.04192 -0.03904 -0.01447 75 4YZ 0.02541 -0.00062 -0.01587 0.00042 0.05417 76 6 C 1S -0.02377 0.00501 -0.01358 -0.03319 0.02097 77 2S -0.45651 0.07535 -0.12432 -0.41639 0.39894 78 2PX 0.00561 0.06123 -0.03287 0.05759 -0.17645 79 2PY -0.05068 -0.02402 -0.00644 -0.02067 0.08663 80 2PZ -0.06861 0.03292 0.07263 0.01347 -0.02665 81 3S 1.34703 -0.57072 0.55664 1.19789 -0.44799 82 3PX 0.14061 -0.43481 -0.09014 -0.12009 0.25129 83 3PY -0.46416 -0.44023 -0.17060 0.29880 -0.09626 84 3PZ 0.26825 -0.60850 -0.05396 -0.24650 0.06865 85 4XX -0.01454 0.05297 0.01691 -0.00287 -0.02246 86 4YY -0.02883 -0.01428 -0.00847 -0.00385 0.03778 87 4ZZ 0.00933 -0.03484 -0.02884 -0.03249 0.02367 88 4XY -0.05360 -0.06961 0.06191 -0.00015 0.07602 89 4XZ -0.04364 0.02945 0.04193 0.03904 -0.01446 90 4YZ 0.02540 -0.00061 0.01588 0.00042 -0.05417 91 7 H 1S 0.30365 0.14551 0.26946 0.08541 0.05451 92 2S 0.59835 0.23857 0.34333 0.27551 -0.00713 93 8 H 1S 0.25157 0.06965 0.00043 0.10994 0.07997 94 2S 0.46989 0.13286 -0.00445 0.24170 0.19692 95 9 H 1S -0.25157 -0.06965 0.00043 -0.10995 0.07997 96 2S -0.46989 -0.13286 -0.00445 -0.24171 0.19692 97 10 H 1S -0.30365 -0.14551 0.26947 -0.08541 0.05451 98 2S -0.59835 -0.23856 0.34334 -0.27551 -0.00713 99 11 H 1S 0.13805 0.13270 -0.03950 0.17109 0.09217 100 2S 0.24672 0.08935 -0.17041 0.15141 0.11571 101 12 H 1S -0.22525 0.11393 -0.03495 -0.08952 0.07313 102 2S -0.36026 0.16349 -0.04920 -0.01829 -0.10662 103 13 H 1S -0.13805 -0.13270 -0.03949 -0.17110 0.09217 104 2S -0.24673 -0.08935 -0.17041 -0.15141 0.11571 105 14 H 1S 0.22525 -0.11393 -0.03494 0.08952 0.07313 106 2S 0.36025 -0.16349 -0.04920 0.01829 -0.10662 107 15 C 1S 0.02074 0.01678 0.01758 0.00431 -0.03098 108 2S 0.34515 0.34229 0.34809 0.19936 -0.36744 109 2PX 0.12801 0.01396 0.11500 -0.03265 -0.08234 110 2PY -0.05810 0.01962 -0.07253 0.01677 0.00287 111 2PZ -0.00527 0.03264 0.02583 -0.04076 0.11842 112 3S -0.35060 -1.02813 -0.87685 -0.61763 1.46344 113 3PX -1.46467 0.36858 0.38060 0.68027 0.56425 114 3PY 0.16876 -1.38659 -0.08364 -0.13141 0.49630 115 3PZ 0.54174 -0.09735 -0.09722 0.46758 -0.30445 116 4XX 0.04857 -0.09773 -0.02835 -0.05019 0.19662 117 4YY 0.01733 0.02391 0.03861 0.01562 -0.01148 118 4ZZ 0.01395 0.07224 -0.00071 0.03214 -0.22737 119 4XY 0.00337 -0.00884 -0.04777 0.11900 0.07581 120 4XZ -0.00914 0.02772 0.12287 -0.05745 0.05235 121 4YZ 0.01331 0.02482 -0.03144 -0.05118 -0.17890 122 16 O 1S 0.01927 0.02307 0.00112 -0.01144 -0.00868 123 2S 0.35296 0.41475 -0.08517 -0.18950 -0.08155 124 2PX 0.17364 -0.26432 -0.38610 -0.00563 0.04513 125 2PY 0.02136 -0.26037 -0.08147 0.05855 0.04360 126 2PZ -0.22089 0.27872 -0.02528 0.09748 -0.06432 127 3S -1.12984 -0.87790 -0.12475 0.62121 0.32622 128 3PX -0.65696 1.13738 1.22243 0.13706 -0.19127 129 3PY -0.05147 0.89472 0.42244 -0.07023 -0.22920 130 3PZ 0.57000 -0.88867 -0.15042 -0.45402 0.31998 131 4XX 0.15432 0.11570 -0.08084 -0.19629 -0.19270 132 4YY 0.12016 0.25440 -0.03563 -0.02525 0.13437 133 4ZZ 0.02531 -0.03881 0.06117 0.07883 -0.02995 134 4XY 0.02058 0.05961 0.11083 -0.23967 -0.05455 135 4XZ -0.04144 -0.04271 -0.01633 0.07188 -0.19981 136 4YZ 0.08936 -0.04232 0.07453 -0.21690 0.16166 137 17 C 1S 0.00000 0.00000 -0.05416 0.00000 0.00926 138 2S 0.00000 -0.00001 -0.84858 0.00000 0.13455 139 2PX 0.00000 0.00000 0.00071 0.00000 -0.01844 140 2PY -0.05893 0.27394 -0.00001 0.05522 -0.00001 141 2PZ -0.00001 0.00003 0.01850 0.00001 0.10834 142 3S 0.00000 0.00004 3.09695 0.00001 -0.85350 143 3PX 0.00000 0.00000 -0.03615 0.00000 -0.06080 144 3PY -0.37828 1.43282 0.00005 0.14818 0.00002 145 3PZ -0.00004 0.00015 -0.64372 0.00002 -0.21421 146 4XX 0.00000 0.00000 -0.13667 0.00000 -0.03280 147 4YY 0.00001 0.00004 0.05301 -0.00007 -0.07289 148 4ZZ -0.00001 -0.00004 0.07761 0.00007 0.06998 149 4XY -0.14006 0.10905 0.00001 0.36386 0.00002 150 4XZ -0.00001 0.00001 -0.07958 0.00004 -0.13430 151 4YZ -0.04568 -0.21195 0.00000 0.38238 -0.00001 152 18 C 1S -0.02074 -0.01678 0.01758 -0.00431 -0.03098 153 2S -0.34514 -0.34228 0.34810 -0.19935 -0.36745 154 2PX -0.12801 -0.01396 0.11500 0.03265 -0.08234 155 2PY -0.05810 0.01963 0.07253 0.01676 -0.00290 156 2PZ 0.00526 -0.03263 0.02584 0.04076 0.11842 157 3S 0.35059 1.02812 -0.87688 0.61760 1.46345 158 3PX 1.46466 -0.36857 0.38061 -0.68028 0.56424 159 3PY 0.16888 -1.38661 0.08369 -0.13130 -0.49622 160 3PZ -0.54170 0.09704 -0.09721 -0.46760 -0.30457 161 4XX -0.04857 0.09773 -0.02835 0.05019 0.19662 162 4YY -0.01733 -0.02392 0.03860 -0.01560 -0.01155 163 4ZZ -0.01394 -0.07223 -0.00070 -0.03216 -0.22730 164 4XY 0.00337 -0.00884 0.04774 0.11899 -0.07582 165 4XZ 0.00914 -0.02772 0.12288 0.05747 0.05233 166 4YZ 0.01331 0.02483 0.03145 -0.05117 0.17895 167 19 H 1S 0.19821 0.16134 0.07905 0.11243 -0.22983 168 2S 0.20432 0.33452 0.12407 0.27641 -0.35012 169 20 H 1S 0.00000 0.00000 -0.19963 0.00000 0.10454 170 2S 0.00000 0.00000 -0.27119 0.00000 0.20090 171 21 H 1S 0.00000 0.00000 -0.33666 0.00000 0.10677 172 2S 0.00000 -0.00001 -0.45441 0.00000 0.08190 173 22 H 1S -0.19821 -0.16134 0.07906 -0.11242 -0.22983 174 2S -0.20432 -0.33452 0.12408 -0.27640 -0.35013 175 23 O 1S -0.01927 -0.02307 0.00112 0.01144 -0.00868 176 2S -0.35296 -0.41475 -0.08516 0.18950 -0.08154 177 2PX -0.17364 0.26431 -0.38611 0.00563 0.04513 178 2PY 0.02131 -0.26031 0.08148 0.05857 -0.04359 179 2PZ 0.22089 -0.27878 -0.02525 -0.09746 -0.06433 180 3S 1.12984 0.87790 -0.12478 -0.62121 0.32621 181 3PX 0.65696 -1.13735 1.22246 -0.13705 -0.19127 182 3PY -0.05134 0.89451 -0.42242 -0.07033 0.22912 183 3PZ -0.57001 0.88888 -0.15054 0.45400 0.32004 184 4XX -0.15432 -0.11571 -0.08083 0.19629 -0.19270 185 4YY -0.12019 -0.25438 -0.03559 0.02533 0.13444 186 4ZZ -0.02528 0.03880 0.06114 -0.07892 -0.03001 187 4XY 0.02057 0.05959 -0.11083 -0.23965 0.05459 188 4XZ 0.04145 0.04272 -0.01636 -0.07193 -0.19980 189 4YZ 0.08934 -0.04240 -0.07455 -0.21687 -0.16162 121 122 123 124 125 V V V V V Eigenvalues -- 1.50325 1.56646 1.61879 1.63616 1.68134 1 1 C 1S 0.02667 0.01122 -0.02464 -0.07249 -0.01603 2 2S 0.26611 -0.07150 -0.25050 -0.81673 -0.07243 3 2PX 0.11769 0.12488 -0.04299 -0.01027 -0.02963 4 2PY 0.04112 -0.02242 0.09549 0.03950 0.08148 5 2PZ -0.01236 -0.08290 -0.04894 0.03177 -0.10440 6 3S -1.11931 -0.86262 1.01258 3.19381 0.56859 7 3PX -0.84187 -0.40376 0.26480 -0.45803 -0.23697 8 3PY -0.38672 -0.46370 -0.76095 -0.39285 -0.47665 9 3PZ 0.39167 0.31560 0.39605 -0.50677 -0.31936 10 4XX -0.04671 0.06528 -0.14217 0.07924 -0.07857 11 4YY -0.02205 -0.00946 -0.07448 -0.05331 -0.01823 12 4ZZ 0.09269 -0.05101 0.20237 -0.07146 0.07156 13 4XY 0.01801 -0.24653 0.04961 0.06397 0.09702 14 4XZ 0.12629 -0.21527 -0.06411 0.09293 0.02104 15 4YZ -0.08597 -0.09046 -0.20949 0.06894 0.11636 16 2 C 1S 0.00209 -0.01275 -0.00030 -0.01047 0.00340 17 2S -0.03716 -0.26240 -0.30899 -0.18967 -0.01435 18 2PX 0.16393 0.11121 -0.06546 -0.05484 0.03271 19 2PY -0.04218 0.00150 -0.11849 -0.06479 0.04159 20 2PZ 0.00318 0.05787 0.16746 0.17410 -0.03718 21 3S -0.13144 1.53900 -0.48469 -0.22287 0.17724 22 3PX 0.03944 0.00531 0.06154 0.13738 -0.00942 23 3PY 0.30013 1.05206 0.89524 0.39574 -0.04794 24 3PZ -0.21207 -0.97336 -0.53294 -0.15232 -0.08296 25 4XX 0.05044 0.01534 0.07782 -0.02111 -0.12718 26 4YY -0.00906 0.01384 -0.00995 -0.01820 0.02750 27 4ZZ -0.02809 -0.01258 -0.05324 0.02590 0.07010 28 4XY -0.47433 0.05639 0.08273 -0.03003 -0.00144 29 4XZ 0.02657 0.26897 -0.05090 -0.15469 0.12335 30 4YZ -0.01624 -0.02324 -0.01722 -0.14002 0.14741 31 3 C 1S 0.00209 0.01275 -0.00030 -0.01047 0.00340 32 2S -0.03716 0.26240 -0.30899 -0.18967 -0.01436 33 2PX 0.16393 -0.11121 -0.06547 -0.05484 0.03271 34 2PY 0.04218 0.00151 0.11845 0.06475 -0.04158 35 2PZ 0.00319 -0.05787 0.16749 0.17412 -0.03719 36 3S -0.13143 -1.53899 -0.48470 -0.22286 0.17726 37 3PX 0.03944 -0.00531 0.06154 0.13738 -0.00942 38 3PY -0.30009 1.05184 -0.89511 -0.39570 0.04795 39 3PZ -0.21215 0.97360 -0.53313 -0.15241 -0.08296 40 4XX 0.05044 -0.01533 0.07782 -0.02111 -0.12718 41 4YY -0.00907 -0.01383 -0.00996 -0.01826 0.02756 42 4ZZ -0.02808 0.01257 -0.05323 0.02596 0.07004 43 4XY 0.47432 0.05645 -0.08272 0.03007 0.00141 44 4XZ 0.02668 -0.26895 -0.05092 -0.15468 0.12335 45 4YZ 0.01625 -0.02325 0.01723 0.14001 -0.14742 46 4 C 1S 0.02667 -0.01122 -0.02464 -0.07249 -0.01603 47 2S 0.26611 0.07151 -0.25050 -0.81673 -0.07243 48 2PX 0.11769 -0.12488 -0.04299 -0.01027 -0.02963 49 2PY -0.04112 -0.02244 -0.09548 -0.03950 -0.08145 50 2PZ -0.01237 0.08290 -0.04896 0.03176 -0.10442 51 3S -1.11931 0.86260 1.01258 3.19381 0.56859 52 3PX -0.84187 0.40376 0.26480 -0.45803 -0.23697 53 3PY 0.38663 -0.46363 0.76086 0.39296 0.47673 54 3PZ 0.39175 -0.31571 0.39622 -0.50669 -0.31926 55 4XX -0.04671 -0.06528 -0.14217 0.07924 -0.07856 56 4YY -0.02209 0.00950 -0.07456 -0.05328 -0.01819 57 4ZZ 0.09273 0.05097 0.20245 -0.07149 0.07151 58 4XY -0.01804 -0.24658 -0.04960 -0.06399 -0.09702 59 4XZ 0.12628 0.21522 -0.06412 0.09292 0.02102 60 4YZ 0.08594 -0.09047 0.20941 -0.06893 -0.11639 61 5 C 1S -0.03751 0.01806 0.01439 0.04385 -0.00135 62 2S -0.40181 0.26655 0.21515 0.57961 -0.05879 63 2PX -0.06150 0.02318 0.06361 -0.04950 0.02099 64 2PY 0.05474 0.04798 -0.02344 -0.07087 0.04214 65 2PZ 0.02892 0.03288 0.08319 0.04601 -0.03737 66 3S 1.62890 -1.32454 -0.56475 -1.52772 0.00862 67 3PX -0.35365 0.07788 -0.21851 0.42245 0.03663 68 3PY 0.32925 0.16649 -0.21790 -0.27586 -0.14863 69 3PZ 0.14361 -0.24236 -0.51274 -0.17294 0.21674 70 4XX -0.01127 0.02231 0.27535 -0.08048 -0.10980 71 4YY -0.01627 -0.02045 -0.03644 0.06393 0.00233 72 4ZZ -0.00791 0.00590 -0.22294 0.05104 0.11804 73 4XY -0.05451 0.09426 -0.02236 -0.01828 0.23336 74 4XZ 0.06727 -0.00402 0.06101 -0.04915 -0.14014 75 4YZ -0.03069 -0.06059 -0.33663 0.06727 0.10665 76 6 C 1S -0.03751 -0.01806 0.01439 0.04385 -0.00135 77 2S -0.40181 -0.26655 0.21515 0.57961 -0.05879 78 2PX -0.06150 -0.02319 0.06361 -0.04950 0.02099 79 2PY -0.05475 0.04799 0.02343 0.07086 -0.04213 80 2PZ 0.02891 -0.03286 0.08320 0.04602 -0.03738 81 3S 1.62891 1.32455 -0.56474 -1.52773 0.00864 82 3PX -0.35365 -0.07788 -0.21851 0.42246 0.03663 83 3PY -0.32928 0.16644 0.21802 0.27589 0.14859 84 3PZ 0.14353 0.24240 -0.51269 -0.17288 0.21678 85 4XX -0.01127 -0.02231 0.27535 -0.08048 -0.10980 86 4YY -0.01629 0.02047 -0.03658 0.06396 0.00237 87 4ZZ -0.00790 -0.00592 -0.22281 0.05101 0.11800 88 4XY 0.05449 0.09426 0.02235 0.01829 -0.23333 89 4XZ 0.06728 0.00404 0.06101 -0.04914 -0.14019 90 4YZ 0.03069 -0.06059 0.33668 -0.06726 -0.10668 91 7 H 1S 0.05360 -0.02693 -0.23620 -0.42404 -0.12857 92 2S -0.06269 -0.11388 -0.38282 -0.37613 -0.23387 93 8 H 1S 0.13297 0.19770 0.26487 -0.04477 0.09251 94 2S 0.14181 0.38151 0.43099 0.20568 -0.05068 95 9 H 1S 0.13297 -0.19770 0.26487 -0.04477 0.09251 96 2S 0.14181 -0.38151 0.43099 0.20569 -0.05067 97 10 H 1S 0.05360 0.02693 -0.23620 -0.42404 -0.12857 98 2S -0.06269 0.11388 -0.38282 -0.37613 -0.23387 99 11 H 1S -0.16750 0.02434 -0.03924 0.18678 0.00670 100 2S -0.14893 0.02038 -0.10373 0.03801 0.10953 101 12 H 1S -0.13283 -0.09348 0.13042 0.18647 -0.05644 102 2S -0.12768 -0.14548 0.30032 0.14922 -0.03821 103 13 H 1S -0.16750 -0.02434 -0.03924 0.18678 0.00670 104 2S -0.14893 -0.02038 -0.10373 0.03801 0.10953 105 14 H 1S -0.13283 0.09348 0.13042 0.18647 -0.05644 106 2S -0.12768 0.14548 0.30032 0.14922 -0.03820 107 15 C 1S 0.00672 -0.01073 0.01167 0.06443 0.01538 108 2S 0.11362 -0.08027 0.22983 0.71134 0.01520 109 2PX 0.01939 0.03633 0.12346 -0.12203 0.00627 110 2PY -0.03260 -0.03221 0.00377 -0.02923 0.19574 111 2PZ 0.00144 -0.07816 0.04427 0.04491 0.04556 112 3S -0.11417 -0.07963 -0.20762 -3.11219 -0.61901 113 3PX 0.02636 -0.20129 -0.20701 0.52095 -0.18643 114 3PY -0.05650 -0.50165 -0.15832 -0.93738 -0.69317 115 3PZ 0.01666 0.25371 -0.05103 -0.60923 -0.10105 116 4XX 0.14208 -0.12339 -0.01611 -0.01043 -0.03835 117 4YY -0.02898 0.03495 0.03541 0.06827 0.16136 118 4ZZ -0.11272 0.06439 -0.01087 -0.02639 -0.11952 119 4XY 0.04339 0.10331 0.11357 0.00186 0.01233 120 4XZ 0.11426 -0.06554 -0.04722 0.09795 -0.07208 121 4YZ -0.12722 0.12949 -0.04474 -0.12666 -0.21731 122 16 O 1S -0.00064 -0.00689 0.01367 -0.03141 0.03847 123 2S 0.04995 -0.28887 0.24893 -0.36307 0.56542 124 2PX 0.07622 -0.17226 0.00509 -0.06029 -0.04775 125 2PY 0.00701 0.04873 -0.06950 -0.06582 -0.12616 126 2PZ 0.00866 -0.01231 -0.01683 0.17494 0.01612 127 3S 0.03633 0.41384 -0.71058 1.43790 -1.80093 128 3PX -0.12270 0.48891 0.15982 0.80599 0.44341 129 3PY -0.04707 0.00937 0.33701 0.19145 0.88170 130 3PZ 0.02359 -0.09509 -0.04422 -0.63847 -0.23269 131 4XX -0.06338 -0.01651 0.11581 -0.22649 0.15221 132 4YY 0.02325 -0.03756 0.05314 -0.15560 0.19472 133 4ZZ 0.06299 -0.12790 0.00084 0.08789 0.04993 134 4XY 0.01334 0.10827 0.02826 0.02415 0.03287 135 4XZ -0.11432 0.22274 -0.02623 -0.01599 -0.14992 136 4YZ 0.07248 0.07299 -0.06774 0.07278 -0.11664 137 17 C 1S 0.00887 0.00000 -0.01157 -0.03472 -0.04005 138 2S 0.19942 0.00000 -0.07227 -0.28431 -0.53827 139 2PX 0.08695 0.00000 0.10207 -0.03973 0.08951 140 2PY 0.00000 0.04704 0.00000 0.00001 0.00001 141 2PZ 0.01501 0.00001 -0.03740 -0.09248 -0.08577 142 3S -0.48614 -0.00001 0.88579 1.36818 2.95269 143 3PX -0.14119 0.00000 -0.03348 0.51488 0.33985 144 3PY 0.00000 0.24646 0.00003 -0.00003 0.00008 145 3PZ -0.03584 0.00003 -0.27886 0.30225 -0.66487 146 4XX -0.07443 0.00000 -0.05960 -0.06022 -0.04930 147 4YY 0.04823 0.00003 0.12728 0.03822 0.20145 148 4ZZ 0.01569 -0.00003 -0.07412 0.02634 -0.14150 149 4XY 0.00000 -0.06876 0.00000 0.00000 0.00001 150 4XZ 0.00996 -0.00001 0.03386 0.02121 -0.06573 151 4YZ 0.00000 -0.17931 0.00003 0.00000 0.00004 152 18 C 1S 0.00672 0.01073 0.01167 0.06443 0.01538 153 2S 0.11362 0.08027 0.22983 0.71133 0.01520 154 2PX 0.01939 -0.03634 0.12346 -0.12203 0.00627 155 2PY 0.03260 -0.03223 -0.00379 0.02922 -0.19575 156 2PZ 0.00144 0.07815 0.04427 0.04491 0.04551 157 3S -0.11417 0.07963 -0.20761 -3.11219 -0.61901 158 3PX 0.02636 0.20129 -0.20701 0.52095 -0.18643 159 3PY 0.05650 -0.50159 0.15833 0.93752 0.69319 160 3PZ 0.01668 -0.25382 -0.05099 -0.60902 -0.10089 161 4XX 0.14208 0.12339 -0.01611 -0.01043 -0.03835 162 4YY -0.02903 -0.03500 0.03539 0.06822 0.16127 163 4ZZ -0.11267 -0.06434 -0.01085 -0.02634 -0.11944 164 4XY -0.04341 0.10330 -0.11356 -0.00188 -0.01232 165 4XZ 0.11425 0.06556 -0.04724 0.09795 -0.07209 166 4YZ 0.12725 0.12950 0.04475 0.12669 0.21739 167 19 H 1S 0.05833 0.09418 0.03931 0.25292 0.07672 168 2S 0.04735 0.18897 0.01566 0.19472 0.04687 169 20 H 1S 0.05919 0.00000 -0.02920 -0.25767 -0.09754 170 2S 0.09369 0.00000 0.04217 -0.30434 -0.14800 171 21 H 1S 0.09141 0.00000 -0.06900 -0.02024 -0.24030 172 2S -0.01958 0.00000 -0.19785 0.10423 -0.35650 173 22 H 1S 0.05833 -0.09418 0.03931 0.25292 0.07672 174 2S 0.04735 -0.18897 0.01566 0.19472 0.04687 175 23 O 1S -0.00064 0.00689 0.01367 -0.03141 0.03847 176 2S 0.04995 0.28887 0.24893 -0.36307 0.56541 177 2PX 0.07622 0.17226 0.00509 -0.06029 -0.04775 178 2PY -0.00701 0.04872 0.06951 0.06578 0.12615 179 2PZ 0.00866 0.01232 -0.01682 0.17495 0.01615 180 3S 0.03633 -0.41383 -0.71059 1.43791 -1.80092 181 3PX -0.12270 -0.48892 0.15982 0.80599 0.44340 182 3PY 0.04706 0.00935 -0.33700 -0.19130 -0.88164 183 3PZ 0.02360 0.09510 -0.04430 -0.63851 -0.23288 184 4XX -0.06338 0.01650 0.11582 -0.22650 0.15221 185 4YY 0.02328 0.03753 0.05312 -0.15558 0.19467 186 4ZZ 0.06296 0.12793 0.00087 0.08786 0.04998 187 4XY -0.01332 0.10832 -0.02826 -0.02414 -0.03283 188 4XZ -0.11433 -0.22271 -0.02624 -0.01600 -0.14993 189 4YZ -0.07249 0.07296 0.06775 -0.07285 0.11667 126 127 128 129 130 V V V V V Eigenvalues -- 1.70706 1.70786 1.71253 1.74657 1.74988 1 1 C 1S 0.01098 -0.00848 0.00758 0.01560 -0.02477 2 2S 0.15022 -0.16493 0.01044 0.20798 -0.13504 3 2PX -0.09917 -0.08638 -0.08787 0.19868 -0.16737 4 2PY -0.06736 0.01829 0.05246 0.03017 -0.06210 5 2PZ -0.13287 -0.12088 0.10613 -0.11180 0.07726 6 3S -0.58154 -0.15806 -0.15426 -0.82183 1.34007 7 3PX -0.06888 0.16777 0.06262 -0.04319 -0.15691 8 3PY 0.46209 -0.53459 -0.35155 -0.32172 0.94543 9 3PZ 0.40434 0.02857 -0.27675 0.15484 -0.01116 10 4XX -0.10309 0.04805 0.07164 -0.09154 -0.20324 11 4YY 0.07400 -0.04579 -0.07339 -0.01928 0.07461 12 4ZZ 0.03126 -0.00641 0.01705 0.10265 0.10547 13 4XY 0.14394 0.21568 0.21711 -0.14150 -0.01054 14 4XZ -0.04593 0.08059 0.02290 0.17223 -0.17513 15 4YZ 0.17705 -0.09189 -0.18178 0.08518 0.10824 16 2 C 1S 0.00000 -0.01729 0.00495 -0.00034 0.03666 17 2S -0.17426 -0.36701 0.21094 -0.12382 0.44825 18 2PX -0.04043 -0.04510 -0.02804 -0.05802 0.02314 19 2PY 0.07890 0.02624 -0.06075 0.03987 -0.04748 20 2PZ 0.14035 0.08081 -0.18776 -0.01692 -0.02082 21 3S 0.15847 2.02879 -0.13843 0.25731 -3.03296 22 3PX 0.08726 0.16708 0.09114 0.11996 -0.18603 23 3PY -0.23009 1.26663 0.15228 0.00280 -1.47939 24 3PZ 0.01740 -1.29526 0.03542 -0.21205 1.78079 25 4XX -0.07312 0.12098 0.15651 0.01950 -0.14012 26 4YY -0.08301 0.02419 0.09263 -0.04974 -0.02800 27 4ZZ 0.18664 -0.11080 -0.27358 0.03578 0.13801 28 4XY -0.04969 -0.00182 0.01369 0.09425 0.05557 29 4XZ -0.26776 -0.19997 -0.26142 -0.28153 -0.00650 30 4YZ -0.02477 -0.02726 0.07666 0.16051 0.05264 31 3 C 1S 0.00000 0.01729 0.00495 -0.00034 -0.03666 32 2S -0.17427 0.36699 0.21095 -0.12381 -0.44825 33 2PX -0.04043 0.04510 -0.02804 -0.05802 -0.02314 34 2PY -0.07894 0.02625 0.06080 -0.03987 -0.04748 35 2PZ 0.14034 -0.08079 -0.18775 -0.01693 0.02081 36 3S 0.15855 -2.02878 -0.13849 0.25726 3.03296 37 3PX 0.08727 -0.16708 0.09113 0.11996 0.18603 38 3PY 0.23003 1.26635 -0.15225 -0.00272 -1.47898 39 3PZ 0.01740 1.29555 0.03543 -0.21201 -1.78113 40 4XX -0.07312 -0.12099 0.15650 0.01950 0.14012 41 4YY -0.08302 -0.02418 0.09266 -0.04967 0.02798 42 4ZZ 0.18665 0.11081 -0.27361 0.03572 -0.13799 43 4XY 0.04975 -0.00187 -0.01363 -0.09419 0.05557 44 4XZ -0.26776 0.19997 -0.26142 -0.28155 0.00651 45 4YZ 0.02470 -0.02729 -0.07657 -0.16053 0.05268 46 4 C 1S 0.01098 0.00848 0.00758 0.01560 0.02477 47 2S 0.15021 0.16493 0.01044 0.20798 0.13504 48 2PX -0.09917 0.08638 -0.08787 0.19868 0.16737 49 2PY 0.06739 0.01827 -0.05248 -0.03014 -0.06209 50 2PZ -0.13286 0.12087 0.10612 -0.11180 -0.07727 51 3S -0.58155 0.15805 -0.15425 -0.82182 -1.34008 52 3PX -0.06887 -0.16778 0.06261 -0.04319 0.15690 53 3PY -0.46216 -0.53460 0.35160 0.32166 0.94542 54 3PZ 0.40423 -0.02867 -0.27667 0.15492 0.01138 55 4XX -0.10309 -0.04806 0.07164 -0.09154 0.20324 56 4YY 0.07407 0.04583 -0.07346 -0.01924 -0.07465 57 4ZZ 0.03119 0.00638 0.01712 0.10261 -0.10543 58 4XY -0.14394 0.21570 -0.21711 0.14146 -0.01058 59 4XZ -0.04596 -0.08054 0.02285 0.17226 0.17513 60 4YZ -0.17704 -0.09189 0.18176 -0.08522 0.10825 61 5 C 1S -0.00447 0.00809 -0.00119 0.00516 0.04970 62 2S 0.05157 0.26074 0.12448 0.22282 0.65754 63 2PX -0.08055 -0.15752 0.02046 -0.18725 -0.05816 64 2PY -0.06334 -0.00707 -0.13258 0.12366 0.02566 65 2PZ 0.07780 -0.10848 0.00773 0.10510 0.13208 66 3S 0.31628 -0.71309 -0.07592 -0.06684 -1.72742 67 3PX -0.08001 0.91988 0.00384 0.19704 -0.33356 68 3PY 0.32575 0.31397 0.09174 -0.10032 0.46295 69 3PZ -0.23393 1.13130 0.14830 -0.08134 -0.92977 70 4XX -0.02630 -0.14215 0.10606 -0.18054 0.03607 71 4YY 0.03292 0.02264 -0.17386 0.25621 -0.01629 72 4ZZ -0.02664 0.11944 0.04407 -0.08008 0.00920 73 4XY -0.35874 -0.03897 -0.02352 0.16470 0.07971 74 4XZ 0.16145 -0.01295 -0.13916 0.09026 -0.04731 75 4YZ 0.02035 0.02997 0.17307 -0.06071 0.05127 76 6 C 1S -0.00447 -0.00809 -0.00119 0.00516 -0.04970 77 2S 0.05158 -0.26074 0.12447 0.22283 -0.65754 78 2PX -0.08056 0.15752 0.02046 -0.18725 0.05816 79 2PY 0.06332 -0.00710 0.13258 -0.12368 0.02569 80 2PZ 0.07781 0.10848 0.00776 0.10508 -0.13207 81 3S 0.31626 0.71310 -0.07589 -0.06686 1.72742 82 3PX -0.07998 -0.91988 0.00381 0.19704 0.33357 83 3PY -0.32571 0.31422 -0.09177 0.10033 0.46274 84 3PZ -0.23396 -1.13124 0.14825 -0.08133 0.92987 85 4XX -0.02630 0.14214 0.10606 -0.18054 -0.03607 86 4YY 0.03293 -0.02265 -0.17379 0.25618 0.01627 87 4ZZ -0.02665 -0.11943 0.04400 -0.08005 -0.00918 88 4XY 0.35870 -0.03896 0.02355 -0.16472 0.07969 89 4XZ 0.16153 0.01295 -0.13916 0.09023 0.04733 90 4YZ -0.02033 0.03000 -0.17312 0.06080 0.05128 91 7 H 1S 0.11347 -0.07910 -0.00924 0.03359 0.01392 92 2S 0.22475 -0.19220 -0.14503 -0.05853 0.24995 93 8 H 1S -0.15433 0.25189 0.19646 0.11835 -0.28206 94 2S -0.07288 0.49148 0.01656 -0.00476 -0.57031 95 9 H 1S -0.15432 -0.25190 0.19645 0.11834 0.28206 96 2S -0.07286 -0.49148 0.01654 -0.00477 0.57031 97 10 H 1S 0.11346 0.07910 -0.00924 0.03359 -0.01392 98 2S 0.22475 0.19222 -0.14502 -0.05852 -0.24995 99 11 H 1S -0.04064 0.23784 0.09383 0.04090 -0.01084 100 2S -0.15036 0.33845 0.03770 -0.04893 -0.22871 101 12 H 1S 0.07348 0.17279 -0.03898 -0.01059 -0.30573 102 2S -0.01000 0.45007 -0.00990 -0.03154 -0.40384 103 13 H 1S -0.04063 -0.23784 0.09382 0.04090 0.01084 104 2S -0.15035 -0.33846 0.03769 -0.04893 0.22871 105 14 H 1S 0.07349 -0.17279 -0.03898 -0.01060 0.30573 106 2S -0.00998 -0.45007 -0.00991 -0.03155 0.40384 107 15 C 1S -0.00808 -0.01524 -0.02129 -0.02538 0.02432 108 2S -0.16633 -0.18522 -0.44842 -0.44453 0.11065 109 2PX 0.05236 -0.10987 -0.05825 -0.08422 -0.03401 110 2PY 0.13655 0.00484 0.09748 -0.02519 0.02983 111 2PZ 0.00770 0.03588 -0.15265 -0.13187 0.00303 112 3S 0.59018 -0.38354 0.67939 0.90684 -0.27748 113 3PX -0.16710 1.50532 -0.15357 0.32455 0.69424 114 3PY 0.14516 -0.12757 -0.21960 0.04878 0.05877 115 3PZ -0.13135 -0.37951 0.44490 0.27647 0.21408 116 4XX -0.08442 0.02898 0.05874 0.08350 0.06211 117 4YY 0.18370 -0.00040 -0.13205 -0.20824 -0.00941 118 4ZZ -0.07276 -0.08134 0.08264 0.12791 -0.01930 119 4XY -0.09366 0.05195 -0.22873 0.07377 0.19462 120 4XZ -0.12039 0.08863 0.05990 0.08382 0.22621 121 4YZ -0.15506 -0.06042 -0.11489 -0.09058 -0.03645 122 16 O 1S 0.00334 -0.03414 0.01679 0.00132 -0.00703 123 2S 0.07267 -0.65997 0.11944 -0.00752 -0.00682 124 2PX 0.04087 -0.09076 -0.02610 -0.00184 0.06820 125 2PY 0.02269 0.07700 0.00544 0.00021 0.02870 126 2PZ -0.06717 0.06845 -0.03391 -0.00765 0.09270 127 3S -0.23736 1.97519 -0.54381 0.06769 0.24840 128 3PX -0.23941 0.57285 -0.14794 -0.01309 0.19064 129 3PY -0.08738 -0.26876 0.11054 -0.05220 0.01588 130 3PZ 0.24432 -0.24999 0.15673 0.03410 -0.30691 131 4XX 0.04056 -0.27999 0.05298 0.00341 -0.23788 132 4YY 0.06386 -0.16368 0.03224 -0.05257 0.20324 133 4ZZ -0.05499 0.01425 0.02796 0.06209 0.02194 134 4XY -0.03800 0.12655 -0.02949 -0.01214 -0.04195 135 4XZ -0.01584 0.07778 -0.05523 0.00047 -0.06566 136 4YZ -0.04789 0.22127 -0.04300 -0.06910 0.21092 137 17 C 1S 0.01049 0.00000 0.01608 0.01504 0.00000 138 2S 0.03576 0.00000 0.09698 0.24281 0.00000 139 2PX -0.06194 0.00000 -0.00173 0.07997 0.00000 140 2PY 0.00000 -0.02679 0.00000 0.00000 0.09780 141 2PZ 0.04066 0.00000 0.00646 -0.00334 0.00001 142 3S -0.49477 0.00000 -0.29990 -0.57379 0.00000 143 3PX -0.00483 0.00000 -0.22099 -0.45391 0.00000 144 3PY 0.00001 -0.03246 0.00003 0.00002 0.23015 145 3PZ -0.11190 0.00000 -0.30934 -0.22225 0.00002 146 4XX 0.07759 0.00000 0.06367 -0.03801 0.00000 147 4YY -0.06852 0.00001 0.01514 0.10108 0.00002 148 4ZZ -0.02354 -0.00001 -0.04992 -0.06218 -0.00002 149 4XY 0.00001 -0.05272 0.00000 -0.00001 -0.02420 150 4XZ -0.07505 -0.00001 -0.01976 0.10681 0.00000 151 4YZ 0.00000 -0.06105 0.00001 0.00002 -0.09226 152 18 C 1S -0.00808 0.01524 -0.02129 -0.02538 -0.02432 153 2S -0.16633 0.18522 -0.44841 -0.44453 -0.11066 154 2PX 0.05235 0.10988 -0.05825 -0.08422 0.03401 155 2PY -0.13655 0.00485 -0.09745 0.02522 0.02984 156 2PZ 0.00767 -0.03588 -0.15268 -0.13187 -0.00302 157 3S 0.59016 0.38353 0.67939 0.90682 0.27749 158 3PX -0.16704 -1.50532 -0.15361 0.32456 -0.69423 159 3PY -0.14512 -0.12766 0.21950 -0.04884 0.05882 160 3PZ -0.13140 0.37947 0.44497 0.27646 -0.21406 161 4XX -0.08442 -0.02899 0.05874 0.08350 -0.06211 162 4YY 0.18363 0.00044 -0.13210 -0.20828 0.00942 163 4ZZ -0.07270 0.08131 0.08269 0.12795 0.01928 164 4XY 0.09368 0.05197 0.22871 -0.07379 0.19467 165 4XZ -0.12036 -0.08863 0.05995 0.08381 -0.22616 166 4YZ 0.15513 -0.06044 0.11483 0.09050 -0.03645 167 19 H 1S -0.16253 -0.03379 -0.08073 -0.16824 0.10877 168 2S -0.08989 -0.05418 0.13950 0.03692 0.04566 169 20 H 1S 0.09305 0.00000 0.13889 0.14550 0.00000 170 2S 0.12999 0.00000 0.20841 0.24481 0.00000 171 21 H 1S 0.00808 0.00000 -0.07584 -0.04495 0.00000 172 2S 0.05940 0.00000 -0.07553 -0.14581 0.00000 173 22 H 1S -0.16253 0.03378 -0.08073 -0.16824 -0.10877 174 2S -0.08989 0.05417 0.13950 0.03692 -0.04566 175 23 O 1S 0.00334 0.03414 0.01679 0.00132 0.00703 176 2S 0.07265 0.65997 0.11946 -0.00752 0.00682 177 2PX 0.04087 0.09076 -0.02609 -0.00184 -0.06820 178 2PY -0.02268 0.07701 -0.00543 -0.00021 0.02872 179 2PZ -0.06717 -0.06843 -0.03392 -0.00765 -0.09270 180 3S -0.23728 -1.97518 -0.54387 0.06769 -0.24840 181 3PX -0.23938 -0.57285 -0.14796 -0.01309 -0.19064 182 3PY 0.08734 -0.26881 -0.11059 0.05219 0.01581 183 3PZ 0.24433 0.24993 0.15671 0.03410 0.30691 184 4XX 0.04055 0.27999 0.05299 0.00340 0.23788 185 4YY 0.06384 0.16360 0.03223 -0.05259 -0.20332 186 4ZZ -0.05497 -0.01416 0.02798 0.06211 -0.02186 187 4XY 0.03799 0.12657 0.02951 0.01214 -0.04196 188 4XZ -0.01583 -0.07775 -0.05522 0.00047 0.06565 189 4YZ 0.04791 0.22131 0.04301 0.06907 0.21087 131 132 133 134 135 V V V V V Eigenvalues -- 1.76173 1.79894 1.83462 1.85149 1.86530 1 1 C 1S 0.01798 -0.01218 -0.03217 0.01033 -0.00935 2 2S 0.21538 -0.19752 -0.02799 0.07936 -0.10211 3 2PX 0.04559 0.03660 0.09220 0.02648 0.00906 4 2PY -0.01516 -0.07413 0.12266 0.01930 -0.07388 5 2PZ 0.05329 0.16284 0.01245 0.01919 -0.04250 6 3S -0.47854 0.75897 0.67526 -0.42672 0.45782 7 3PX 0.07647 -0.30605 -0.28361 -0.68277 -0.51129 8 3PY 0.31504 0.70053 -0.29189 -0.35908 1.06886 9 3PZ 0.50626 -0.20055 0.07211 -0.01983 0.63796 10 4XX 0.29827 0.01355 -0.00965 -0.02806 -0.04949 11 4YY 0.07287 0.06662 0.03401 0.03393 -0.02107 12 4ZZ -0.35330 -0.04992 -0.06069 0.00903 0.04805 13 4XY -0.00996 -0.05181 -0.07306 -0.13565 -0.17007 14 4XZ 0.08646 0.09207 0.06801 0.13982 0.10828 15 4YZ 0.34201 -0.13448 -0.07072 -0.06415 0.19913 16 2 C 1S 0.00683 -0.00072 0.00417 -0.00210 0.02180 17 2S 0.05459 0.10974 0.11942 0.12139 0.00997 18 2PX 0.00210 -0.01657 -0.04406 -0.02712 -0.02049 19 2PY -0.14463 -0.03225 -0.05423 0.01126 -0.07643 20 2PZ -0.09128 0.04962 -0.00996 -0.06872 0.09442 21 3S -1.06594 -0.16170 -0.38755 0.00985 -1.62554 22 3PX -0.07060 0.02846 0.11469 0.19737 0.06342 23 3PY -0.79999 -0.19694 0.23040 0.01871 -0.58377 24 3PZ 0.94015 0.40362 0.09526 0.12653 0.87899 25 4XX 0.02334 -0.07097 0.00244 0.01437 -0.05921 26 4YY -0.08245 0.09211 0.09383 0.01683 -0.06401 27 4ZZ 0.04578 -0.03229 -0.12065 -0.03669 0.10344 28 4XY -0.00792 0.01410 0.00624 -0.00594 -0.00337 29 4XZ -0.01050 -0.03252 -0.06841 -0.28210 -0.06773 30 4YZ -0.11505 -0.26278 -0.09192 0.01221 -0.01244 31 3 C 1S -0.00683 -0.00072 0.00417 0.00210 -0.02180 32 2S -0.05458 0.10974 0.11942 -0.12139 -0.00996 33 2PX -0.00210 -0.01657 -0.04406 0.02712 0.02049 34 2PY -0.14465 0.03224 0.05423 0.01124 -0.07641 35 2PZ 0.09125 0.04963 -0.00994 0.06872 -0.09444 36 3S 1.06594 -0.16172 -0.38755 -0.00984 1.62554 37 3PX 0.07060 0.02846 0.11469 -0.19737 -0.06341 38 3PY -0.79977 0.19686 -0.23043 0.01874 -0.58356 39 3PZ -0.94033 0.40368 0.09521 -0.12653 -0.87912 40 4XX -0.02334 -0.07097 0.00244 -0.01437 0.05921 41 4YY 0.08249 0.09200 0.09380 -0.01683 0.06402 42 4ZZ -0.04582 -0.03218 -0.12061 0.03670 -0.10345 43 4XY -0.00792 -0.01410 -0.00622 -0.00600 -0.00338 44 4XZ 0.01050 -0.03252 -0.06840 0.28210 0.06773 45 4YZ -0.11502 0.26281 0.09198 0.01219 -0.01240 46 4 C 1S -0.01798 -0.01218 -0.03217 -0.01033 0.00935 47 2S -0.21538 -0.19752 -0.02799 -0.07936 0.10211 48 2PX -0.04559 0.03660 0.09220 -0.02648 -0.00906 49 2PY -0.01515 0.07409 -0.12267 0.01931 -0.07389 50 2PZ -0.05330 0.16286 0.01242 -0.01919 0.04248 51 3S 0.47854 0.75898 0.67527 0.42671 -0.45783 52 3PX -0.07647 -0.30605 -0.28360 0.68277 0.51129 53 3PY 0.31515 -0.70049 0.29187 -0.35909 1.06901 54 3PZ -0.50619 -0.20071 0.07218 0.01975 -0.63772 55 4XX -0.29827 0.01356 -0.00965 0.02806 0.04949 56 4YY -0.07301 0.06657 0.03398 -0.03391 0.02099 57 4ZZ 0.35343 -0.04987 -0.06066 -0.00905 -0.04798 58 4XY -0.00994 0.05179 0.07304 -0.13562 -0.17004 59 4XZ -0.08646 0.09208 0.06803 -0.13985 -0.10832 60 4YZ 0.34190 0.13451 0.07074 -0.06416 0.19914 61 5 C 1S 0.00629 -0.00155 0.00670 0.05940 0.08398 62 2S 0.04337 0.00008 -0.17736 0.46410 0.74631 63 2PX 0.00465 -0.01015 0.00298 0.03391 -0.05443 64 2PY 0.03132 -0.02099 0.13844 0.02885 0.05327 65 2PZ -0.03676 -0.00568 0.03541 -0.07481 -0.05143 66 3S -0.26965 -0.05038 0.12288 -2.30048 -2.66942 67 3PX 0.33929 0.15270 -0.07508 0.22108 0.50492 68 3PY -0.13050 0.16308 -0.20973 0.40603 0.27075 69 3PZ 0.59746 0.08057 -0.05995 -0.00979 0.47313 70 4XX 0.12812 -0.10623 -0.10481 0.04006 0.15620 71 4YY -0.02429 0.03066 0.27078 -0.04988 -0.06398 72 4ZZ -0.10556 0.06737 -0.16067 0.03919 -0.04670 73 4XY -0.02145 -0.17373 0.06998 0.10411 0.10704 74 4XZ 0.06290 0.12160 0.06932 -0.14468 -0.25106 75 4YZ -0.18303 0.15719 -0.06509 0.05851 -0.07511 76 6 C 1S -0.00629 -0.00155 0.00670 -0.05940 -0.08398 77 2S -0.04337 0.00009 -0.17737 -0.46409 -0.74631 78 2PX -0.00465 -0.01015 0.00298 -0.03391 0.05443 79 2PY 0.03131 0.02099 -0.13845 0.02884 0.05326 80 2PZ 0.03677 -0.00567 0.03538 0.07482 0.05144 81 3S 0.26965 -0.05038 0.12293 2.30047 2.66942 82 3PX -0.33929 0.15270 -0.07509 -0.22108 -0.50492 83 3PY -0.13037 -0.16310 0.20976 0.40603 0.27086 84 3PZ -0.59749 0.08054 -0.05990 0.00989 -0.47306 85 4XX -0.12812 -0.10623 -0.10481 -0.04006 -0.15620 86 4YY 0.02437 0.03072 0.27075 0.04985 0.06401 87 4ZZ 0.10548 0.06730 -0.16065 -0.03917 0.04667 88 4XY -0.02144 0.17370 -0.07000 0.10408 0.10699 89 4XZ -0.06291 0.12164 0.06931 0.14470 0.25108 90 4YZ -0.18306 -0.15720 0.06520 0.05853 -0.07510 91 7 H 1S 0.08337 0.04058 -0.15604 -0.07674 0.22361 92 2S 0.15283 0.19418 -0.17886 -0.10006 0.29832 93 8 H 1S -0.26443 -0.28793 0.01516 -0.00894 -0.14493 94 2S -0.40445 -0.09018 0.07201 -0.03294 -0.24281 95 9 H 1S 0.26443 -0.28793 0.01516 0.00894 0.14493 96 2S 0.40445 -0.09018 0.07201 0.03294 0.24281 97 10 H 1S -0.08337 0.04058 -0.15604 0.07674 -0.22361 98 2S -0.15283 0.19418 -0.17886 0.10006 -0.29831 99 11 H 1S 0.17675 0.03123 0.04672 0.16595 0.38135 100 2S 0.23786 0.02894 -0.04454 0.23424 0.30266 101 12 H 1S 0.14836 -0.04003 0.04196 -0.19768 -0.19668 102 2S 0.12970 -0.05741 0.04023 -0.04007 0.02398 103 13 H 1S -0.17675 0.03123 0.04672 -0.16595 -0.38135 104 2S -0.23786 0.02894 -0.04454 -0.23424 -0.30266 105 14 H 1S -0.14837 -0.04003 0.04196 0.19768 0.19668 106 2S -0.12970 -0.05741 0.04023 0.04007 -0.02398 107 15 C 1S 0.02751 0.00712 0.02268 -0.08280 -0.02814 108 2S 0.29785 0.09474 0.13420 -0.83863 -0.15491 109 2PX 0.04768 -0.04407 -0.13448 0.05271 -0.02853 110 2PY 0.07821 -0.12647 0.01879 0.00364 -0.07623 111 2PZ -0.03640 -0.03906 0.03959 0.09843 0.10939 112 3S -1.39063 -0.55249 -0.14360 3.43780 1.23770 113 3PX -0.38131 -0.18054 -0.15769 -0.60180 0.89402 114 3PY -0.07883 0.05393 0.04798 -0.55544 -0.87513 115 3PZ 0.29471 -0.21657 -0.05663 -0.64466 -0.15586 116 4XX 0.13873 0.14455 -0.03307 0.01366 -0.04919 117 4YY -0.03664 -0.18656 0.15457 0.04065 0.04144 118 4ZZ -0.10309 0.02033 -0.10515 -0.06816 -0.03353 119 4XY 0.05284 0.23404 -0.27666 0.16858 -0.20855 120 4XZ -0.05472 -0.08033 0.15330 -0.29580 0.04805 121 4YZ -0.19037 0.04604 0.12874 0.04877 0.14056 122 16 O 1S 0.00905 0.03510 0.02334 0.02999 -0.01801 123 2S -0.08613 0.45589 0.42526 0.20161 -0.23912 124 2PX -0.10478 -0.12221 0.08270 -0.09664 -0.03273 125 2PY 0.06527 -0.05102 0.01170 0.05405 -0.11905 126 2PZ 0.04511 -0.00213 0.01528 -0.04783 0.03371 127 3S 0.00261 -1.59963 -1.33396 -1.13333 0.86865 128 3PX 0.27395 0.49029 -0.33380 -0.13468 0.16578 129 3PY -0.00337 0.61878 0.22856 0.13814 0.15927 130 3PZ -0.14905 -0.17793 -0.03841 0.31698 -0.09615 131 4XX -0.02222 0.18021 0.13529 0.07810 0.01517 132 4YY 0.10861 0.15912 0.23810 0.26603 -0.31752 133 4ZZ -0.08786 -0.03349 -0.10245 -0.14953 0.11863 134 4XY -0.04393 -0.09526 -0.06588 -0.12367 0.21414 135 4XZ 0.08833 -0.04898 -0.02514 0.02440 -0.08910 136 4YZ 0.03198 -0.16957 0.06326 0.01348 -0.04343 137 17 C 1S 0.00000 -0.05296 -0.03380 0.00000 0.00000 138 2S 0.00000 -0.57889 -0.54021 0.00001 0.00000 139 2PX 0.00000 0.06330 -0.14568 0.00000 0.00000 140 2PY 0.06280 0.00002 0.00000 0.08429 -0.07352 141 2PZ 0.00001 -0.13305 0.02388 0.00001 -0.00001 142 3S 0.00000 2.89232 1.47141 -0.00002 0.00000 143 3PX 0.00000 0.27033 0.90588 -0.00001 0.00000 144 3PY 0.24217 0.00006 0.00001 0.07996 -0.13071 145 3PZ 0.00003 -0.56879 -0.03863 0.00001 -0.00001 146 4XX 0.00000 0.01963 0.29546 0.00000 0.00000 147 4YY 0.00002 0.20672 -0.28606 0.00003 -0.00001 148 4ZZ -0.00002 -0.20071 0.02654 -0.00002 0.00001 149 4XY -0.03425 -0.00001 0.00003 -0.08727 0.02870 150 4XZ 0.00000 0.04931 -0.27300 -0.00001 0.00000 151 4YZ -0.11081 0.00005 -0.00004 -0.12904 0.05829 152 18 C 1S -0.02751 0.00712 0.02269 0.08280 0.02814 153 2S -0.29786 0.09475 0.13421 0.83862 0.15490 154 2PX -0.04768 -0.04407 -0.13448 -0.05271 0.02853 155 2PY 0.07820 0.12648 -0.01880 0.00367 -0.07620 156 2PZ 0.03642 -0.03904 0.03959 -0.09843 -0.10941 157 3S 1.39064 -0.55250 -0.14366 -3.43779 -1.23770 158 3PX 0.38131 -0.18054 -0.15768 0.60180 -0.89402 159 3PY -0.07877 -0.05389 -0.04798 -0.55559 -0.87516 160 3PZ -0.29473 -0.21658 -0.05662 0.64453 0.15566 161 4XX -0.13873 0.14455 -0.03307 -0.01366 0.04919 162 4YY 0.03672 -0.18654 0.15462 -0.04067 -0.04149 163 4ZZ 0.10302 0.02031 -0.10520 0.06818 0.03359 164 4XY 0.05283 -0.23402 0.27663 0.16851 -0.20854 165 4XZ 0.05474 -0.08038 0.15337 0.29583 -0.04810 166 4YZ -0.19038 -0.04609 -0.12867 0.04874 0.14055 167 19 H 1S 0.19905 0.00897 0.13514 -0.42751 0.00650 168 2S 0.29356 -0.04786 -0.04777 -0.52270 -0.09838 169 20 H 1S 0.00000 -0.04829 -0.23590 0.00000 0.00000 170 2S 0.00000 -0.22939 -0.18413 0.00000 0.00000 171 21 H 1S 0.00000 -0.34164 -0.10864 0.00000 0.00000 172 2S 0.00000 -0.32351 0.18914 0.00000 0.00000 173 22 H 1S -0.19905 0.00897 0.13515 0.42751 -0.00650 174 2S -0.29356 -0.04786 -0.04776 0.52270 0.09839 175 23 O 1S -0.00905 0.03510 0.02334 -0.02999 0.01801 176 2S 0.08613 0.45589 0.42526 -0.20162 0.23912 177 2PX 0.10478 -0.12221 0.08270 0.09664 0.03273 178 2PY 0.06529 0.05102 -0.01171 0.05404 -0.11904 179 2PZ -0.04509 -0.00212 0.01528 0.04784 -0.03374 180 3S -0.00261 -1.59962 -1.33395 1.13336 -0.86865 181 3PX -0.27394 0.49029 -0.33380 0.13469 -0.16578 182 3PY -0.00341 -0.61874 -0.22855 0.13822 0.15925 183 3PZ 0.14905 -0.17807 -0.03847 -0.31695 0.09619 184 4XX 0.02222 0.18021 0.13528 -0.07810 -0.01517 185 4YY -0.10862 0.15905 0.23812 -0.26604 0.31753 186 4ZZ 0.08787 -0.03342 -0.10247 0.14954 -0.11865 187 4XY -0.04391 0.09527 0.06588 -0.12367 0.21412 188 4XZ -0.08834 -0.04896 -0.02512 -0.02443 0.08915 189 4YZ 0.03193 0.16962 -0.06317 0.01337 -0.04331 136 137 138 139 140 V V V V V Eigenvalues -- 1.87803 1.92831 1.95744 1.95929 1.99932 1 1 C 1S -0.01525 0.01358 0.02079 -0.04253 -0.04298 2 2S -0.22214 -0.27493 -0.11140 -0.40560 -0.72522 3 2PX -0.08111 0.10884 0.06706 0.27134 -0.04449 4 2PY -0.02181 -0.11433 -0.03108 -0.02601 -0.15205 5 2PZ -0.11926 -0.08288 -0.05003 -0.05473 0.03404 6 3S 0.74694 0.16160 -0.23847 1.46572 2.15041 7 3PX -0.00051 -0.22149 0.01626 -0.15072 0.23610 8 3PY 0.00633 0.32778 -0.08759 -0.06226 -0.02361 9 3PZ -0.04425 0.03303 0.33885 -0.26811 0.08841 10 4XX -0.13877 -0.14001 0.21679 -0.20136 -0.14624 11 4YY -0.01145 -0.02668 -0.01437 0.09130 0.42380 12 4ZZ 0.14708 0.20921 -0.16896 0.11116 -0.19307 13 4XY -0.00588 0.00353 -0.00139 -0.14877 0.11180 14 4XZ -0.14146 0.17453 0.01820 0.27439 -0.04160 15 4YZ -0.03295 -0.06825 0.23297 0.00504 0.12845 16 2 C 1S -0.00387 -0.00710 -0.00388 -0.00038 0.01281 17 2S -0.24222 -0.21432 0.12751 -0.18989 0.03923 18 2PX 0.00897 -0.04376 -0.01185 -0.01169 0.00262 19 2PY -0.00461 -0.02491 0.06395 0.00467 -0.16137 20 2PZ 0.11958 0.07229 -0.04140 0.09636 -0.00444 21 3S -0.00834 0.04279 -0.06058 0.54643 -0.68125 22 3PX 0.00586 0.09280 0.01633 0.02448 -0.05246 23 3PY 0.22576 0.09583 -0.14337 0.46906 0.19516 24 3PZ -0.34707 -0.22793 0.11632 -0.18784 0.80940 25 4XX -0.03316 -0.15303 -0.07432 -0.04412 -0.07325 26 4YY -0.04831 0.04002 -0.10093 0.01635 -0.04870 27 4ZZ 0.09889 0.09049 0.16170 0.04869 0.12765 28 4XY -0.09531 0.07377 0.00645 -0.13332 0.03274 29 4XZ 0.02765 -0.00780 -0.02455 0.06140 -0.04082 30 4YZ 0.10587 0.17851 0.01553 -0.00258 -0.14135 31 3 C 1S -0.00387 -0.00710 -0.00388 0.00038 -0.01281 32 2S -0.24221 -0.21432 0.12749 0.18990 -0.03923 33 2PX 0.00897 -0.04376 -0.01185 0.01169 -0.00262 34 2PY 0.00458 0.02489 -0.06395 0.00469 -0.16137 35 2PZ 0.11958 0.07229 -0.04140 -0.09636 0.00440 36 3S -0.00832 0.04280 -0.06052 -0.54644 0.68125 37 3PX 0.00586 0.09280 0.01633 -0.02448 0.05246 38 3PY -0.22569 -0.09578 0.14329 0.46903 0.19534 39 3PZ -0.34713 -0.22796 0.11633 0.18796 -0.80935 40 4XX -0.03316 -0.15303 -0.07433 0.04411 0.07325 41 4YY -0.04827 0.04009 -0.10093 -0.01636 0.04875 42 4ZZ 0.09885 0.09042 0.16170 -0.04867 -0.12770 43 4XY 0.09531 -0.07377 -0.00643 -0.13331 0.03273 44 4XZ 0.02767 -0.00782 -0.02455 -0.06143 0.04082 45 4YZ -0.10591 -0.17853 -0.01560 -0.00258 -0.14131 46 4 C 1S -0.01525 0.01358 0.02079 0.04253 0.04298 47 2S -0.22214 -0.27493 -0.11144 0.40559 0.72523 48 2PX -0.08111 0.10884 0.06709 -0.27134 0.04449 49 2PY 0.02184 0.11434 0.03109 -0.02602 -0.15204 50 2PZ -0.11926 -0.08286 -0.05003 0.05472 -0.03407 51 3S 0.74692 0.16159 -0.23831 -1.46575 -2.15041 52 3PX -0.00050 -0.22149 0.01625 0.15072 -0.23610 53 3PY -0.00631 -0.32778 0.08752 -0.06231 -0.02359 54 3PZ -0.04426 0.03296 0.33884 0.26814 -0.08842 55 4XX -0.13877 -0.14001 0.21677 0.20139 0.14624 56 4YY -0.01147 -0.02671 -0.01427 -0.09130 -0.42385 57 4ZZ 0.14710 0.20923 -0.16904 -0.11118 0.19312 58 4XY 0.00591 -0.00356 0.00140 -0.14871 0.11179 59 4XZ -0.14146 0.17453 0.01823 -0.27442 0.04162 60 4YZ 0.03291 0.06819 -0.23293 0.00502 0.12829 61 5 C 1S 0.00976 -0.01755 -0.01635 -0.03113 0.00390 62 2S 0.06796 0.39124 -0.02279 -0.80488 0.13213 63 2PX 0.00864 -0.05153 0.01903 0.16920 -0.07368 64 2PY 0.02824 -0.17575 -0.06863 -0.08943 -0.05719 65 2PZ 0.01956 0.05663 -0.04157 -0.03352 -0.00215 66 3S -0.37490 -0.07636 0.31130 2.25691 -0.04380 67 3PX -0.01935 0.19705 -0.21962 -0.80068 0.14927 68 3PY -0.14265 0.41129 0.09576 -0.28428 0.65109 69 3PZ -0.15990 -0.14466 -0.17153 -0.07983 0.31685 70 4XX -0.12257 0.01431 0.14282 0.18935 -0.06259 71 4YY 0.09517 -0.34416 -0.22378 -0.01078 -0.00598 72 4ZZ 0.00686 0.30581 0.06691 -0.13776 0.05273 73 4XY -0.00322 -0.03440 -0.00062 -0.21377 -0.19939 74 4XZ -0.11043 0.20005 -0.04864 -0.15691 0.10216 75 4YZ 0.05164 0.06995 -0.29964 0.07700 0.07437 76 6 C 1S 0.00976 -0.01755 -0.01636 0.03113 -0.00390 77 2S 0.06796 0.39124 -0.02288 0.80488 -0.13213 78 2PX 0.00864 -0.05153 0.01905 -0.16920 0.07368 79 2PY -0.02824 0.17573 0.06865 -0.08943 -0.05719 80 2PZ 0.01955 0.05667 -0.04156 0.03349 0.00214 81 3S -0.37489 -0.07636 0.31156 -2.25687 0.04380 82 3PX -0.01936 0.19705 -0.21971 0.80065 -0.14928 83 3PY 0.14269 -0.41125 -0.09569 -0.28431 0.65116 84 3PZ -0.15987 -0.14475 -0.17157 0.07974 -0.31670 85 4XX -0.12257 0.01431 0.14284 -0.18934 0.06259 86 4YY 0.09519 -0.34413 -0.22390 0.01072 0.00595 87 4ZZ 0.00684 0.30578 0.06701 0.13780 -0.05270 88 4XY 0.00324 0.03436 0.00065 -0.21380 -0.19936 89 4XZ -0.11042 0.20006 -0.04866 0.15686 -0.10220 90 4YZ -0.05162 -0.07012 0.29955 0.07700 0.07438 91 7 H 1S -0.07652 0.08244 0.03691 -0.23922 -0.54517 92 2S -0.08480 0.06015 -0.12613 -0.09189 -0.06959 93 8 H 1S 0.11717 0.09782 -0.07367 0.02305 -0.17960 94 2S 0.18417 0.09495 -0.07809 0.12892 -0.09163 95 9 H 1S 0.11717 0.09782 -0.07367 -0.02306 0.17960 96 2S 0.18417 0.09495 -0.07807 -0.12893 0.09163 97 10 H 1S -0.07652 0.08244 0.03689 0.23922 0.54517 98 2S -0.08480 0.06015 -0.12614 0.09187 0.06959 99 11 H 1S 0.02017 -0.17947 -0.24161 -0.08344 0.03761 100 2S 0.00174 -0.03289 -0.05508 -0.26031 -0.01367 101 12 H 1S 0.14024 -0.19683 0.06158 -0.02562 0.07254 102 2S 0.09353 0.02446 0.05249 0.01615 0.19830 103 13 H 1S 0.02017 -0.17947 -0.24162 0.08342 -0.03761 104 2S 0.00174 -0.03289 -0.05511 0.26030 0.01367 105 14 H 1S 0.14024 -0.19683 0.06158 0.02563 -0.07254 106 2S 0.09353 0.02446 0.05249 -0.01614 -0.19830 107 15 C 1S -0.00023 0.00768 -0.01176 0.02509 -0.00549 108 2S 0.50244 0.11156 0.18942 0.67271 -0.12401 109 2PX 0.11927 -0.16505 0.04674 0.17041 -0.10099 110 2PY -0.24882 -0.03918 -0.12581 0.03022 -0.08640 111 2PZ 0.08437 0.04288 -0.00015 0.07470 0.06176 112 3S -0.61430 -0.16030 0.22046 -1.86462 0.52177 113 3PX -0.30568 0.06847 0.13842 0.02319 0.38159 114 3PY 0.27900 0.09434 0.30173 1.07590 0.46385 115 3PZ -0.36358 -0.12002 0.07884 0.13524 -0.73976 116 4XX 0.25983 0.03181 0.00963 -0.07654 -0.03855 117 4YY -0.34085 -0.01429 -0.23254 0.01680 -0.00193 118 4ZZ 0.00268 -0.01885 0.17309 0.02063 0.03917 119 4XY -0.23345 -0.00236 -0.06974 0.05635 0.05756 120 4XZ -0.23265 0.14377 0.13262 -0.04236 0.00454 121 4YZ 0.06361 0.14813 0.04078 -0.03818 0.24933 122 16 O 1S 0.02118 0.00879 0.01397 -0.01084 0.00081 123 2S -0.12019 0.22666 0.23904 -0.21903 -0.10315 124 2PX -0.20247 0.05150 0.00796 0.01054 0.05545 125 2PY 0.06148 -0.05237 0.03946 0.07989 0.05652 126 2PZ 0.07060 0.05679 -0.01718 -0.01269 -0.10100 127 3S -0.06874 -0.53379 -0.85958 0.59498 0.25411 128 3PX 0.17510 -0.14725 0.07078 0.09418 -0.07145 129 3PY -0.01854 0.17034 0.16355 -0.30321 -0.11587 130 3PZ -0.02819 -0.14532 -0.02047 -0.01036 0.23298 131 4XX 0.13923 0.09624 -0.11873 -0.18442 0.08698 132 4YY -0.00449 0.09390 0.13392 0.04602 -0.05262 133 4ZZ -0.13089 -0.05429 0.10509 0.02825 -0.09086 134 4XY -0.09028 0.06511 -0.19073 0.00717 0.08433 135 4XZ -0.02759 0.10168 -0.24902 0.04028 0.08010 136 4YZ 0.06831 0.11035 -0.03347 0.19563 -0.14717 137 17 C 1S -0.01669 -0.02004 -0.02850 0.00000 0.00000 138 2S -0.03315 -0.07716 -0.40482 -0.00002 0.00000 139 2PX 0.02502 0.04922 -0.05895 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00001 -0.03465 -0.14950 141 2PZ -0.00987 0.01725 -0.03487 -0.00001 -0.00002 142 3S 0.32932 0.67280 1.29454 0.00007 0.00000 143 3PX 0.20881 0.43729 0.25350 0.00002 0.00000 144 3PY -0.00001 -0.00002 0.00007 -0.06587 -0.02899 145 3PZ 0.04288 0.18076 -0.56760 -0.00004 0.00000 146 4XX 0.02862 0.02463 0.12666 0.00001 0.00000 147 4YY -0.07216 -0.19068 0.04913 0.00000 0.00002 148 4ZZ 0.05063 0.16587 -0.15122 0.00000 -0.00002 149 4XY 0.00001 0.00001 0.00002 -0.00166 0.18419 150 4XZ -0.08693 -0.07915 -0.16883 -0.00001 0.00002 151 4YZ -0.00002 -0.00005 0.00002 0.03147 -0.11560 152 18 C 1S -0.00023 0.00768 -0.01175 -0.02509 0.00549 153 2S 0.50244 0.11156 0.18950 -0.67269 0.12401 154 2PX 0.11927 -0.16505 0.04676 -0.17040 0.10099 155 2PY 0.24880 0.03917 0.12580 0.03025 -0.08639 156 2PZ 0.08443 0.04288 -0.00012 -0.07470 -0.06178 157 3S -0.61431 -0.16030 0.22026 1.86465 -0.52177 158 3PX -0.30569 0.06846 0.13842 -0.02317 -0.38159 159 3PY -0.27892 -0.09431 -0.30186 1.07589 0.46369 160 3PZ -0.36364 -0.12004 0.07879 -0.13498 0.73986 161 4XX 0.25983 0.03181 0.00962 0.07654 0.03854 162 4YY -0.34083 -0.01423 -0.23252 -0.01681 0.00183 163 4ZZ 0.00266 -0.01890 0.17307 -0.02063 -0.03907 164 4XY 0.23351 0.00233 0.06970 0.05635 0.05756 165 4XZ -0.23260 0.14377 0.13263 0.04238 -0.00453 166 4YZ -0.06370 -0.14813 -0.04088 -0.03819 0.24934 167 19 H 1S 0.01768 0.07873 -0.07676 0.09253 -0.16724 168 2S -0.10205 -0.06512 0.00473 0.08787 -0.42408 169 20 H 1S -0.12073 -0.31318 0.11130 0.00001 0.00000 170 2S -0.03177 -0.07348 0.00879 0.00000 0.00000 171 21 H 1S 0.01722 0.04857 -0.19533 -0.00001 0.00000 172 2S 0.05781 0.07559 -0.11079 -0.00001 0.00000 173 22 H 1S 0.01768 0.07873 -0.07675 -0.09254 0.16723 174 2S -0.10205 -0.06512 0.00474 -0.08787 0.42408 175 23 O 1S 0.02118 0.00879 0.01397 0.01084 -0.00081 176 2S -0.12019 0.22666 0.23902 0.21905 0.10315 177 2PX -0.20247 0.05150 0.00797 -0.01054 -0.05545 178 2PY -0.06150 0.05236 -0.03946 0.07988 0.05650 179 2PZ 0.07058 0.05680 -0.01719 0.01271 0.10101 180 3S -0.06875 -0.53379 -0.85952 -0.59507 -0.25411 181 3PX 0.17510 -0.14725 0.07079 -0.09417 0.07146 182 3PY 0.01855 -0.17030 -0.16352 -0.30323 -0.11582 183 3PZ -0.02818 -0.14535 -0.02051 0.01029 -0.23300 184 4XX 0.13923 0.09624 -0.11875 0.18441 -0.08698 185 4YY -0.00446 0.09395 0.13391 -0.04608 0.05267 186 4ZZ -0.13092 -0.05433 0.10511 -0.02816 0.09080 187 4XY 0.09029 -0.06514 0.19079 0.00720 0.08435 188 4XZ -0.02756 0.10167 -0.24897 -0.04031 -0.08008 189 4YZ -0.06828 -0.11032 0.03345 0.19563 -0.14718 141 142 143 144 145 V V V V V Eigenvalues -- 2.01307 2.02660 2.04321 2.04576 2.05992 1 1 C 1S -0.00071 0.04254 -0.01733 0.01707 0.02126 2 2S 0.13053 -0.52341 -0.38913 0.00571 0.29313 3 2PX -0.00241 0.00872 -0.00567 -0.03797 0.04890 4 2PY 0.03082 -0.21050 -0.06794 -0.03487 0.04884 5 2PZ -0.01045 -0.00310 -0.01188 -0.04300 -0.31573 6 3S -0.27548 0.03622 1.19605 -0.38491 -1.69451 7 3PX 0.16253 0.05604 -0.08977 -0.05614 0.23663 8 3PY 0.30540 0.66125 0.48062 0.08067 -0.78611 9 3PZ -0.12955 -0.03926 -0.02474 0.21255 0.73231 10 4XX 0.05681 0.21060 0.01117 0.00227 -0.06617 11 4YY -0.16554 -0.12684 -0.01236 0.01225 -0.14011 12 4ZZ 0.06493 0.05002 0.05182 0.00840 0.16780 13 4XY -0.04395 0.03024 -0.04060 -0.09632 0.09417 14 4XZ 0.00894 -0.04205 0.02754 -0.15601 -0.08964 15 4YZ -0.00431 0.01903 -0.02272 -0.03733 0.36772 16 2 C 1S -0.00106 0.01035 0.02489 -0.02087 -0.01660 17 2S -0.09432 -0.01499 0.07405 -0.22694 -0.88875 18 2PX 0.00202 -0.01405 0.02770 0.02944 -0.02518 19 2PY 0.04115 0.03962 0.14817 -0.08915 -0.01327 20 2PZ 0.03663 -0.04816 0.00354 0.02111 0.31480 21 3S 0.09379 -0.07893 -0.45423 0.20491 3.22797 22 3PX -0.02071 0.03774 -0.08428 -0.03936 0.10960 23 3PY -0.18512 -0.22218 -0.07718 0.17219 1.67740 24 3PZ -0.21664 0.06556 0.10931 -0.17390 -1.77329 25 4XX 0.06292 -0.02408 0.39224 -0.16710 -0.04619 26 4YY -0.00071 0.02450 -0.26018 0.12629 -0.06513 27 4ZZ -0.05462 0.02862 0.01530 -0.03237 0.18352 28 4XY -0.01810 -0.02913 -0.02665 -0.07789 -0.01059 29 4XZ -0.03070 -0.05080 0.12799 0.00211 -0.06245 30 4YZ 0.04195 0.33054 0.14645 0.04142 0.05580 31 3 C 1S 0.00106 0.01035 0.02489 -0.02087 0.01660 32 2S 0.09432 -0.01500 0.07407 -0.22693 0.88875 33 2PX -0.00202 -0.01405 0.02770 0.02944 0.02518 34 2PY 0.04116 -0.03961 -0.14817 0.08915 -0.01320 35 2PZ -0.03662 -0.04817 0.00350 0.02113 -0.31480 36 3S -0.09379 -0.07891 -0.45428 0.20487 -3.22796 37 3PX 0.02070 0.03774 -0.08428 -0.03936 -0.10960 38 3PY -0.18517 0.22216 0.07717 -0.17213 1.67700 39 3PZ 0.21660 0.06560 0.10936 -0.17391 1.77367 40 4XX -0.06292 -0.02408 0.39224 -0.16710 0.04618 41 4YY 0.00070 0.02463 -0.26012 0.12631 0.06511 42 4ZZ 0.05463 0.02849 0.01524 -0.03239 -0.18349 43 4XY -0.01811 0.02915 0.02663 0.07789 -0.01061 44 4XZ 0.03069 -0.05079 0.12800 0.00213 0.06244 45 4YZ 0.04194 -0.33054 -0.14652 -0.04138 0.05587 46 4 C 1S 0.00071 0.04254 -0.01733 0.01707 -0.02126 47 2S -0.13053 -0.52341 -0.38913 0.00570 -0.29313 48 2PX 0.00241 0.00872 -0.00567 -0.03797 -0.04890 49 2PY 0.03081 0.21050 0.06794 0.03488 0.04876 50 2PZ 0.01046 -0.00305 -0.01186 -0.04299 0.31574 51 3S 0.27549 0.03621 1.19608 -0.38488 1.69449 52 3PX -0.16253 0.05604 -0.08977 -0.05614 -0.23662 53 3PY 0.30537 -0.66123 -0.48062 -0.08073 -0.78594 54 3PZ 0.12962 -0.03941 -0.02486 0.21252 -0.73249 55 4XX -0.05681 0.21060 0.01117 0.00227 0.06617 56 4YY 0.16555 -0.12683 -0.01237 0.01223 0.13997 57 4ZZ -0.06493 0.05002 0.05182 0.00841 -0.16766 58 4XY -0.04395 -0.03024 0.04059 0.09636 0.09415 59 4XZ -0.00895 -0.04206 0.02755 -0.15598 0.08966 60 4YZ -0.00424 -0.01908 0.02271 0.03733 0.36780 61 5 C 1S -0.01134 0.02240 0.00545 0.00666 -0.02809 62 2S -0.17751 -0.21689 0.10411 -0.09879 -0.53825 63 2PX 0.01307 0.06950 0.02926 0.00665 0.11885 64 2PY 0.01505 0.04443 -0.02195 0.00698 0.00394 65 2PZ -0.00488 -0.02091 -0.01695 -0.00480 -0.08892 66 3S 0.70017 -0.13814 -0.42348 0.18880 0.99239 67 3PX -0.18538 -0.08717 0.16533 -0.13356 0.07732 68 3PY -0.27401 -0.01386 0.00738 0.04445 -0.49709 69 3PZ 0.06520 0.02672 0.00710 -0.01376 0.56425 70 4XX 0.02735 0.07522 -0.01106 -0.00218 -0.05069 71 4YY 0.00364 0.21671 -0.01379 0.05627 -0.00795 72 4ZZ -0.01105 -0.24158 0.01583 -0.02158 0.09380 73 4XY 0.07804 -0.24193 -0.03037 -0.05927 0.10025 74 4XZ -0.06051 -0.15587 0.08237 -0.17416 -0.08698 75 4YZ -0.01249 0.12149 0.06975 0.01778 0.17909 76 6 C 1S 0.01134 0.02240 0.00545 0.00666 0.02809 77 2S 0.17751 -0.21689 0.10412 -0.09879 0.53825 78 2PX -0.01307 0.06950 0.02925 0.00665 -0.11885 79 2PY 0.01505 -0.04442 0.02196 -0.00698 0.00392 80 2PZ 0.00488 -0.02092 -0.01694 -0.00481 0.08892 81 3S -0.70017 -0.13815 -0.42349 0.18880 -0.99238 82 3PX 0.18538 -0.08717 0.16533 -0.13356 -0.07732 83 3PY -0.27400 0.01386 -0.00739 -0.04445 -0.49696 84 3PZ -0.06526 0.02672 0.00709 -0.01377 -0.56436 85 4XX -0.02735 0.07522 -0.01106 -0.00218 0.05069 86 4YY -0.00364 0.21676 -0.01376 0.05628 0.00788 87 4ZZ 0.01105 -0.24163 0.01580 -0.02159 -0.09373 88 4XY 0.07803 0.24196 0.03036 0.05931 0.10023 89 4XZ 0.06052 -0.15582 0.08237 -0.17415 0.08700 90 4YZ -0.01249 -0.12137 -0.06975 -0.01776 0.17912 91 7 H 1S 0.21789 0.26463 -0.01328 0.06178 0.09601 92 2S 0.07621 0.21880 0.08120 0.03376 -0.15792 93 8 H 1S 0.04927 0.16763 0.18462 0.03589 0.13674 94 2S -0.00145 -0.10660 -0.02973 0.04122 0.60895 95 9 H 1S -0.04927 0.16763 0.18462 0.03589 -0.13674 96 2S 0.00145 -0.10660 -0.02974 0.04121 -0.60895 97 10 H 1S -0.21789 0.26463 -0.01328 0.06178 -0.09601 98 2S -0.07622 0.21880 0.08120 0.03376 0.15792 99 11 H 1S -0.03694 0.20673 0.04561 0.01577 0.01301 100 2S 0.00611 -0.02059 0.07654 -0.05550 0.14755 101 12 H 1S 0.02692 0.16573 -0.04396 0.10601 0.17963 102 2S -0.01833 0.00878 0.02964 0.00093 0.08500 103 13 H 1S 0.03694 0.20674 0.04561 0.01577 -0.01301 104 2S -0.00611 -0.02059 0.07653 -0.05550 -0.14755 105 14 H 1S -0.02692 0.16573 -0.04396 0.10601 -0.17963 106 2S 0.01833 0.00878 0.02964 0.00093 -0.08500 107 15 C 1S -0.01953 0.01230 0.01389 -0.02022 0.01882 108 2S 0.07864 -0.05208 0.15276 0.31392 -0.27996 109 2PX -0.06004 -0.05613 -0.07078 -0.14004 -0.13466 110 2PY 0.01303 0.00621 -0.01287 -0.07442 0.06700 111 2PZ 0.07292 -0.01638 0.05208 0.12468 -0.13606 112 3S 0.49670 -0.16319 -0.63420 0.44683 -0.35865 113 3PX -0.19799 0.05472 -0.11451 0.07742 -0.87566 114 3PY -0.22481 0.08049 -0.03552 0.47257 -0.07038 115 3PZ -0.15218 0.20932 -0.39260 -0.59062 0.21912 116 4XX -0.04719 0.03445 0.06788 -0.13822 0.09354 117 4YY 0.10478 0.04969 0.11765 -0.12081 -0.11237 118 4ZZ -0.05133 -0.03831 -0.20645 0.24064 0.11191 119 4XY -0.08635 0.19504 -0.02951 0.08143 -0.00713 120 4XZ 0.10363 0.08696 0.05805 0.08027 0.03680 121 4YZ -0.07073 0.25795 0.01868 -0.27076 0.05435 122 16 O 1S 0.02504 0.00006 -0.00536 -0.00188 0.01154 123 2S -0.13270 0.13144 0.01145 0.46504 0.14804 124 2PX 0.20529 0.05535 -0.11757 0.04656 -0.04344 125 2PY 0.26794 -0.01661 -0.03673 -0.10246 0.02018 126 2PZ -0.15659 0.03581 -0.07017 -0.04469 -0.03759 127 3S -0.19672 -0.35692 0.11587 -0.84033 -0.64791 128 3PX -0.33375 -0.02922 0.33423 -0.04064 -0.09267 129 3PY -0.21659 0.13545 0.02141 0.17503 0.02905 130 3PZ 0.24488 -0.20123 0.27844 0.18168 0.12779 131 4XX -0.08760 -0.06074 -0.06262 -0.05221 0.10085 132 4YY 0.21133 0.09787 -0.06396 0.10260 0.09686 133 4ZZ -0.12080 -0.01489 0.12262 0.12701 -0.11003 134 4XY 0.13023 0.04330 -0.22448 -0.11483 -0.10065 135 4XZ -0.01891 -0.10207 0.14767 0.23353 0.21623 136 4YZ -0.12112 0.06261 -0.23522 -0.00924 -0.01591 137 17 C 1S 0.00000 -0.01052 -0.01297 -0.03856 0.00000 138 2S 0.00000 -0.16574 -0.01883 -0.02925 0.00000 139 2PX 0.00000 -0.00913 -0.05121 0.09566 0.00000 140 2PY -0.28862 0.00000 0.00001 0.00001 0.09009 141 2PZ -0.00003 0.00833 -0.10202 -0.06803 0.00001 142 3S 0.00000 0.62310 0.26610 0.96724 0.00000 143 3PX 0.00000 0.30884 -0.54030 -0.02855 0.00001 144 3PY 0.22623 0.00000 0.00006 0.00001 0.05037 145 3PZ 0.00002 0.02245 -0.55840 -0.10284 0.00001 146 4XX 0.00000 -0.08976 0.45683 0.10090 0.00000 147 4YY 0.00008 0.11279 -0.22935 -0.38250 -0.00001 148 4ZZ -0.00008 -0.02662 -0.20192 0.29463 0.00001 149 4XY 0.57600 0.00000 -0.00002 -0.00002 0.01651 150 4XZ 0.00007 -0.00147 0.14235 0.14859 0.00000 151 4YZ -0.43858 0.00002 0.00000 -0.00009 0.07775 152 18 C 1S 0.01953 0.01230 0.01389 -0.02022 -0.01882 153 2S -0.07864 -0.05208 0.15276 0.31392 0.27996 154 2PX 0.06004 -0.05613 -0.07078 -0.14004 0.13466 155 2PY 0.01304 -0.00620 0.01286 0.07440 0.06696 156 2PZ -0.07292 -0.01638 0.05209 0.12470 0.13608 157 3S -0.49670 -0.16319 -0.63419 0.44684 0.35865 158 3PX 0.19799 0.05471 -0.11449 0.07742 0.87566 159 3PY -0.22484 -0.08053 0.03561 -0.47244 -0.07032 160 3PZ 0.15213 0.20930 -0.39259 -0.59074 -0.21912 161 4XX 0.04719 0.03445 0.06787 -0.13822 -0.09354 162 4YY -0.10475 0.04979 0.11766 -0.12091 0.11235 163 4ZZ 0.05130 -0.03841 -0.20646 0.24074 -0.11189 164 4XY -0.08633 -0.19506 0.02950 -0.08145 -0.00712 165 4XZ -0.10365 0.08691 0.05805 0.08026 -0.03680 166 4YZ -0.07076 -0.25792 -0.01860 0.27067 0.05441 167 19 H 1S -0.06685 0.17999 0.11723 -0.44840 0.04909 168 2S -0.04371 0.08259 -0.12627 -0.28833 0.06215 169 20 H 1S 0.00000 -0.10731 0.28715 -0.30159 0.00000 170 2S 0.00000 -0.05125 0.12693 -0.03740 0.00000 171 21 H 1S 0.00000 0.05146 -0.54464 -0.26803 0.00001 172 2S 0.00000 0.01948 -0.17382 -0.11676 0.00000 173 22 H 1S 0.06685 0.17999 0.11723 -0.44840 -0.04909 174 2S 0.04370 0.08259 -0.12628 -0.28834 -0.06215 175 23 O 1S -0.02504 0.00006 -0.00536 -0.00188 -0.01153 176 2S 0.13270 0.13144 0.01145 0.46503 -0.14804 177 2PX -0.20529 0.05535 -0.11757 0.04656 0.04344 178 2PY 0.26791 0.01661 0.03675 0.10247 0.02017 179 2PZ 0.15665 0.03581 -0.07016 -0.04467 0.03760 180 3S 0.19672 -0.35692 0.11588 -0.84033 0.64792 181 3PX 0.33375 -0.02922 0.33423 -0.04064 0.09266 182 3PY -0.21653 -0.13540 -0.02147 -0.17507 0.02908 183 3PZ -0.24492 -0.20126 0.27844 0.18164 -0.12779 184 4XX 0.08760 -0.06074 -0.06262 -0.05221 -0.10085 185 4YY -0.21128 0.09790 -0.06405 0.10259 -0.09685 186 4ZZ 0.12076 -0.01491 0.12272 0.12701 0.11002 187 4XY 0.13022 -0.04327 0.22444 0.11477 -0.10060 188 4XZ 0.01894 -0.10208 0.14772 0.23356 -0.21626 189 4YZ -0.12120 -0.06258 0.23517 0.00924 -0.01596 146 147 148 149 150 V V V V V Eigenvalues -- 2.11050 2.11796 2.13719 2.21859 2.22234 1 1 C 1S -0.01531 -0.00303 -0.01015 0.01146 -0.06368 2 2S -0.03511 0.10826 -0.04529 -0.64197 -0.59514 3 2PX -0.02664 -0.10873 -0.00121 0.07295 -0.00550 4 2PY 0.00311 0.05790 0.02052 -0.21843 -0.03923 5 2PZ 0.01696 -0.05519 0.04158 0.23650 -0.05048 6 3S 0.42287 -0.17596 0.37331 0.67882 2.57117 7 3PX 0.24449 0.03507 0.02838 0.63988 -0.35742 8 3PY 0.27648 -0.25480 -0.01485 1.40449 1.03444 9 3PZ 0.02901 -0.36007 0.13648 -0.28917 0.31017 10 4XX 0.03968 -0.02737 0.09302 0.13924 0.08102 11 4YY -0.00943 -0.13406 0.02687 -0.18171 0.07691 12 4ZZ -0.03023 0.12484 -0.13388 0.16604 -0.09768 13 4XY 0.15181 0.15244 0.08954 0.23739 -0.08450 14 4XZ 0.15926 0.07828 0.06300 0.12313 -0.00513 15 4YZ 0.04290 -0.00118 0.13316 0.04109 0.02546 16 2 C 1S 0.00042 -0.00822 0.02806 0.03444 0.03306 17 2S -0.04918 -0.09859 0.50530 0.53991 0.40638 18 2PX -0.02930 -0.03687 -0.03158 0.00118 -0.04459 19 2PY -0.03610 0.07929 0.17356 -0.03241 0.13511 20 2PZ -0.05141 0.03780 -0.08952 -0.06085 -0.03827 21 3S -0.09170 0.75021 -0.56714 -3.55298 -1.34008 22 3PX -0.02419 0.14095 0.03236 -0.32942 0.05854 23 3PY 0.04670 0.12681 -0.28910 -2.07990 0.00538 24 3PZ 0.17943 -0.49629 0.43396 1.63599 0.64200 25 4XX 0.06591 -0.02388 0.22941 -0.20914 0.38727 26 4YY 0.13429 0.03885 -0.24026 -0.05240 -0.13743 27 4ZZ -0.23959 -0.01074 0.05658 0.16708 -0.23202 28 4XY 0.06525 -0.03107 0.03681 -0.17540 -0.04623 29 4XZ 0.13161 0.05825 0.00215 0.19038 0.04796 30 4YZ 0.07454 0.08923 -0.03795 0.09125 0.14210 31 3 C 1S 0.00042 0.00822 0.02806 -0.03444 0.03306 32 2S -0.04918 0.09859 0.50531 -0.53991 0.40638 33 2PX -0.02930 0.03687 -0.03158 -0.00118 -0.04459 34 2PY 0.03612 0.07930 -0.17354 -0.03242 -0.13510 35 2PZ -0.05140 -0.03778 -0.08956 0.06084 -0.03830 36 3S -0.09169 -0.75021 -0.56715 3.55300 -1.34004 37 3PX -0.02419 -0.14095 0.03236 0.32943 0.05855 38 3PY -0.04674 0.12669 0.28901 -2.07953 -0.00555 39 3PZ 0.17941 0.49632 0.43404 -1.63647 0.64198 40 4XX 0.06591 0.02387 0.22941 0.20914 0.38727 41 4YY 0.13432 -0.03888 -0.24027 0.05236 -0.13738 42 4ZZ -0.23962 0.01077 0.05660 -0.16704 -0.23208 43 4XY -0.06528 -0.03105 -0.03682 -0.17536 0.04622 44 4XZ 0.13160 -0.05825 0.00214 -0.19042 0.04796 45 4YZ -0.07444 0.08922 0.03787 0.09131 -0.14207 46 4 C 1S -0.01531 0.00303 -0.01015 -0.01146 -0.06368 47 2S -0.03511 -0.10826 -0.04530 0.64197 -0.59513 48 2PX -0.02664 0.10873 -0.00121 -0.07295 -0.00550 49 2PY -0.00312 0.05789 -0.02053 -0.21838 0.03923 50 2PZ 0.01696 0.05520 0.04157 -0.23655 -0.05047 51 3S 0.42287 0.17596 0.37332 -0.67885 2.57116 52 3PX 0.24449 -0.03506 0.02838 -0.63988 -0.35742 53 3PY -0.27649 -0.25488 0.01481 1.40443 -1.03449 54 3PZ 0.02895 0.36001 0.13648 0.28948 0.30994 55 4XX 0.03968 0.02737 0.09302 -0.13924 0.08102 56 4YY -0.00941 0.13406 0.02693 0.18169 0.07692 57 4ZZ -0.03024 -0.12484 -0.13393 -0.16602 -0.09770 58 4XY -0.15184 0.15246 -0.08956 0.23742 0.08450 59 4XZ 0.15923 -0.07824 0.06298 -0.12307 -0.00512 60 4YZ -0.04289 -0.00111 -0.13312 0.04118 -0.02542 61 5 C 1S 0.01036 0.01217 -0.00759 0.00152 0.01475 62 2S 0.00304 0.17774 -0.09087 0.49312 0.05435 63 2PX -0.01744 -0.05664 0.01573 -0.16860 0.07280 64 2PY 0.02807 -0.00284 0.01636 -0.02350 -0.02455 65 2PZ -0.08480 -0.06719 -0.03578 0.11322 -0.05554 66 3S -0.32608 -0.54362 0.09372 -0.02470 -0.51918 67 3PX -0.06706 0.46005 -0.02535 -0.06807 0.29492 68 3PY -0.05429 0.21543 -0.05792 0.02973 0.07232 69 3PZ -0.39696 0.83898 0.12589 -0.42606 -0.07729 70 4XX -0.41159 0.25564 0.10882 -0.22911 -0.09219 71 4YY 0.10365 0.02105 -0.01659 0.12444 0.03496 72 4ZZ 0.32753 -0.28195 -0.10433 0.01587 0.08842 73 4XY -0.26363 -0.11419 0.02518 0.01340 -0.03235 74 4XZ -0.17281 0.13614 0.07251 0.00274 0.20424 75 4YZ -0.36712 -0.44315 -0.02916 0.10120 0.02429 76 6 C 1S 0.01036 -0.01217 -0.00759 -0.00152 0.01475 77 2S 0.00304 -0.17774 -0.09087 -0.49313 0.05435 78 2PX -0.01744 0.05664 0.01573 0.16860 0.07280 79 2PY -0.02805 -0.00286 -0.01635 -0.02348 0.02456 80 2PZ -0.08481 0.06719 -0.03578 -0.11323 -0.05554 81 3S -0.32608 0.54362 0.09371 0.02471 -0.51918 82 3PX -0.06706 -0.46005 -0.02535 0.06807 0.29492 83 3PY 0.05438 0.21562 0.05789 0.02964 -0.07230 84 3PZ -0.39695 -0.83893 0.12589 0.42607 -0.07731 85 4XX -0.41159 -0.25564 0.10882 0.22911 -0.09219 86 4YY 0.10351 -0.02088 -0.01660 -0.12448 0.03497 87 4ZZ 0.32768 0.28178 -0.10432 -0.01583 0.08842 88 4XY 0.26367 -0.11416 -0.02520 0.01340 0.03230 89 4XZ -0.17275 -0.13617 0.07250 -0.00274 0.20425 90 4YZ 0.36706 -0.44323 0.02918 0.10117 -0.02430 91 7 H 1S 0.01690 0.05177 -0.05954 0.35291 -0.10798 92 2S 0.11968 -0.09304 -0.06686 0.34132 0.19388 93 8 H 1S 0.12287 0.07787 -0.03154 -0.20533 0.24519 94 2S -0.12706 0.09844 -0.14474 -0.64708 -0.14393 95 9 H 1S 0.12287 -0.07787 -0.03154 0.20533 0.24519 96 2S -0.12706 -0.09844 -0.14474 0.64708 -0.14392 97 10 H 1S 0.01690 -0.05177 -0.05954 -0.35291 -0.10798 98 2S 0.11967 0.09304 -0.06685 -0.34133 0.19388 99 11 H 1S -0.40780 0.22996 0.04021 -0.04111 -0.00071 100 2S 0.00719 0.29538 0.07591 -0.15302 0.04138 101 12 H 1S 0.44520 0.12621 -0.06921 -0.12581 -0.06060 102 2S 0.04363 0.28356 -0.03623 -0.11442 0.01437 103 13 H 1S -0.40780 -0.22996 0.04021 0.04111 -0.00071 104 2S 0.00719 -0.29538 0.07591 0.15302 0.04138 105 14 H 1S 0.44520 -0.12621 -0.06922 0.12581 -0.06059 106 2S 0.04363 -0.28356 -0.03623 0.11442 0.01437 107 15 C 1S 0.00989 -0.03605 -0.01736 0.03804 0.02490 108 2S -0.17004 -0.42337 -0.26628 0.59749 0.54407 109 2PX -0.01818 -0.13057 0.05642 0.08576 -0.16516 110 2PY 0.02816 0.01806 0.06160 0.09785 -0.12450 111 2PZ -0.04648 0.04851 -0.07575 0.19750 0.01021 112 3S 0.03735 1.47538 0.35885 -1.60421 -1.23688 113 3PX -0.16905 0.54980 -0.18732 0.47505 -0.06653 114 3PY -0.07470 0.03607 -0.19535 0.28949 0.22088 115 3PZ 0.09035 -0.60451 0.33354 -2.02496 -0.77351 116 4XX 0.07656 -0.16014 0.10526 -0.08890 -0.19296 117 4YY 0.04114 0.01508 -0.06939 -0.05006 -0.06441 118 4ZZ -0.04177 0.19404 -0.05361 0.09043 0.21235 119 4XY -0.00977 0.07236 -0.00054 -0.06949 0.04833 120 4XZ -0.02555 0.06719 -0.04668 -0.15742 -0.16756 121 4YZ -0.01480 0.21378 -0.06840 -0.08249 -0.15687 122 16 O 1S -0.00059 -0.00272 -0.00261 -0.01357 0.01205 123 2S -0.04362 0.16967 0.31338 -0.26640 0.10664 124 2PX -0.04824 0.09361 -0.05666 -0.04034 0.11600 125 2PY -0.02768 -0.01234 -0.11460 0.01965 0.08230 126 2PZ 0.00372 -0.03058 0.14532 -0.04026 -0.03261 127 3S 0.10277 -0.18099 -0.64675 1.16046 -0.48876 128 3PX 0.03678 -0.19143 -0.07756 0.46752 -0.01639 129 3PY 0.01343 -0.01038 0.23269 -0.15981 0.14231 130 3PZ 0.05290 0.07204 -0.32596 0.14057 -0.15262 131 4XX 0.05389 -0.04727 0.14433 0.04622 0.02933 132 4YY -0.02727 0.14113 0.13402 -0.02946 0.07603 133 4ZZ -0.04246 -0.03513 -0.21163 -0.12671 -0.05601 134 4XY 0.03043 -0.03640 0.05301 -0.02338 0.06752 135 4XZ 0.07456 0.07507 -0.02791 0.21872 0.05506 136 4YZ -0.01279 0.11540 0.21867 0.01333 -0.00986 137 17 C 1S 0.00890 0.00000 -0.00595 0.00000 -0.03960 138 2S 0.15212 0.00000 0.07775 0.00000 -0.59056 139 2PX 0.03244 0.00000 0.05493 0.00000 -0.09405 140 2PY 0.00000 0.05113 0.00000 -0.01763 0.00000 141 2PZ 0.00286 0.00001 -0.00972 0.00000 -0.01127 142 3S -0.32541 0.00000 0.49069 -0.00001 1.47555 143 3PX -0.24405 0.00000 0.17187 -0.00001 1.35694 144 3PY -0.00001 -0.03446 -0.00008 0.03258 -0.00002 145 3PZ 0.05172 -0.00001 0.67733 0.00000 0.15497 146 4XX -0.00949 0.00000 -0.10953 0.00000 -0.31705 147 4YY -0.02652 -0.00003 -0.18357 0.00000 0.24891 148 4ZZ 0.03015 0.00003 0.36162 0.00000 0.07746 149 4XY -0.00001 0.08067 -0.00006 -0.00084 0.00005 150 4XZ 0.11402 0.00001 0.56760 0.00000 -0.44807 151 4YZ -0.00001 0.15716 -0.00007 0.01158 0.00002 152 18 C 1S 0.00989 0.03605 -0.01736 -0.03804 0.02490 153 2S -0.17004 0.42337 -0.26628 -0.59749 0.54407 154 2PX -0.01818 0.13057 0.05642 -0.08576 -0.16516 155 2PY -0.02815 0.01807 -0.06158 0.09790 0.12450 156 2PZ -0.04649 -0.04850 -0.07576 -0.19748 0.01023 157 3S 0.03736 -1.47538 0.35885 1.60422 -1.23686 158 3PX -0.16905 -0.54980 -0.18731 -0.47505 -0.06654 159 3PY 0.07468 0.03594 0.19528 0.28904 -0.22070 160 3PZ 0.09037 0.60452 0.33359 2.02504 -0.77352 161 4XX 0.07656 0.16014 0.10526 0.08890 -0.19296 162 4YY 0.04113 -0.01516 -0.06941 0.05010 -0.06448 163 4ZZ -0.04176 -0.19396 -0.05359 -0.09047 0.21241 164 4XY 0.00977 0.07238 0.00056 -0.06952 -0.04830 165 4XZ -0.02555 -0.06717 -0.04668 0.15740 -0.16757 166 4YZ 0.01482 0.21383 0.06839 -0.08245 0.15680 167 19 H 1S 0.07059 -0.34020 0.02477 -0.33407 -0.25240 168 2S -0.00989 -0.32745 0.11930 -0.53948 -0.08684 169 20 H 1S -0.00633 0.00000 -0.59197 0.00000 -0.29284 170 2S 0.04661 0.00000 -0.14305 0.00000 -0.21783 171 21 H 1S -0.02827 0.00000 -0.07794 0.00000 0.41704 172 2S -0.04515 0.00000 0.12340 0.00000 0.28082 173 22 H 1S 0.07059 0.34020 0.02477 0.33407 -0.25240 174 2S -0.00989 0.32744 0.11930 0.53948 -0.08683 175 23 O 1S -0.00059 0.00272 -0.00261 0.01357 0.01205 176 2S -0.04362 -0.16967 0.31338 0.26640 0.10664 177 2PX -0.04824 -0.09361 -0.05666 0.04034 0.11600 178 2PY 0.02768 -0.01235 0.11457 0.01964 -0.08229 179 2PZ 0.00373 0.03057 0.14535 0.04026 -0.03263 180 3S 0.10277 0.18099 -0.64675 -1.16045 -0.48878 181 3PX 0.03678 0.19143 -0.07756 -0.46752 -0.01639 182 3PY -0.01344 -0.01036 -0.23262 -0.15977 -0.14228 183 3PZ 0.05289 -0.07205 -0.32601 -0.14060 -0.15266 184 4XX 0.05389 0.04727 0.14433 -0.04622 0.02933 185 4YY -0.02728 -0.14118 0.13410 0.02945 0.07602 186 4ZZ -0.04245 0.03517 -0.21171 0.12671 -0.05600 187 4XY -0.03045 -0.03638 -0.05300 -0.02333 -0.06753 188 4XZ 0.07456 -0.07508 -0.02793 -0.21872 0.05504 189 4YZ 0.01279 0.11536 -0.21858 0.01330 0.00989 151 152 153 154 155 V V V V V Eigenvalues -- 2.24537 2.25094 2.28206 2.28517 2.31064 1 1 C 1S -0.02521 0.00961 -0.01976 -0.02649 -0.00804 2 2S 0.25055 0.09903 0.03896 -0.15199 -0.46874 3 2PX -0.00924 -0.04538 0.05027 0.04902 0.05243 4 2PY 0.10345 -0.00133 0.04120 0.01284 -0.13517 5 2PZ 0.02562 -0.14501 -0.04588 -0.06234 -0.02098 6 3S 0.10482 -0.60866 0.22202 0.80689 0.51035 7 3PX 0.34340 -0.02019 0.46840 -0.40431 0.12381 8 3PY -0.27016 -0.31656 0.18349 0.31068 0.75553 9 3PZ -0.07842 0.17766 0.07091 0.08234 -0.29229 10 4XX -0.07396 -0.14216 -0.03009 0.11291 -0.02262 11 4YY 0.11164 0.00010 0.00897 0.03026 -0.08893 12 4ZZ -0.11865 0.12859 0.01890 -0.11920 0.18544 13 4XY 0.16235 0.06661 0.32579 -0.35494 -0.13274 14 4XZ 0.09903 0.03972 0.06063 -0.25716 -0.11157 15 4YZ -0.01215 -0.00200 0.05258 0.07899 0.03155 16 2 C 1S 0.01570 -0.02034 0.00437 -0.00218 0.00648 17 2S -0.00753 -0.34090 -0.20549 -0.25144 -0.16659 18 2PX 0.00328 0.02466 -0.01828 0.04649 0.02580 19 2PY -0.08012 0.08388 -0.09244 -0.10876 0.03995 20 2PZ -0.01937 0.09622 0.03595 0.04021 0.12474 21 3S -0.08816 1.74838 -0.06635 -0.17193 -0.35251 22 3PX -0.16181 -0.14604 -0.09322 0.09255 0.12964 23 3PY 0.08570 0.86506 0.17363 0.26044 -0.40819 24 3PZ -0.12796 -0.84563 0.01075 0.01646 -0.06802 25 4XX 0.20421 -0.08761 -0.02503 0.03922 -0.05202 26 4YY -0.05455 0.06910 0.22381 0.24354 0.00955 27 4ZZ -0.08902 0.06131 -0.18557 -0.29684 0.07970 28 4XY -0.05248 0.10861 0.06788 -0.11568 0.13141 29 4XZ 0.25985 0.32114 0.17022 -0.24910 -0.21943 30 4YZ -0.14170 0.10142 0.05904 0.11875 0.15236 31 3 C 1S -0.01570 0.02034 0.00437 -0.00218 -0.00648 32 2S 0.00752 0.34090 -0.20549 -0.25144 0.16659 33 2PX -0.00328 -0.02466 -0.01828 0.04649 -0.02580 34 2PY -0.08013 0.08390 0.09243 0.10875 0.03997 35 2PZ 0.01935 -0.09620 0.03597 0.04023 -0.12473 36 3S 0.08817 -1.74837 -0.06636 -0.17192 0.35251 37 3PX 0.16181 0.14604 -0.09322 0.09255 -0.12964 38 3PY 0.08567 0.86487 -0.17363 -0.26045 -0.40820 39 3PZ 0.12798 0.84582 0.01072 0.01639 0.06793 40 4XX -0.20422 0.08760 -0.02503 0.03922 0.05202 41 4YY 0.05460 -0.06914 0.22384 0.24359 -0.00961 42 4ZZ 0.08896 -0.06127 -0.18560 -0.29689 -0.07963 43 4XY -0.05242 0.10868 -0.06792 0.11574 0.13136 44 4XZ -0.25986 -0.32112 0.17020 -0.24908 0.21947 45 4YZ -0.14171 0.10142 -0.05893 -0.11861 0.15238 46 4 C 1S 0.02521 -0.00961 -0.01976 -0.02649 0.00804 47 2S -0.25054 -0.09903 0.03896 -0.15199 0.46874 48 2PX 0.00924 0.04538 0.05027 0.04902 -0.05243 49 2PY 0.10346 -0.00136 -0.04119 -0.01283 -0.13518 50 2PZ -0.02559 0.14501 -0.04589 -0.06234 0.02095 51 3S -0.10482 0.60865 0.22204 0.80689 -0.51036 52 3PX -0.34339 0.02019 0.46840 -0.40431 -0.12381 53 3PY -0.27018 -0.31651 -0.18351 -0.31069 0.75547 54 3PZ 0.07836 -0.17774 0.07086 0.08227 0.29247 55 4XX 0.07396 0.14216 -0.03009 0.11291 0.02262 56 4YY -0.11163 -0.00010 0.00899 0.03029 0.08892 57 4ZZ 0.11865 -0.12859 0.01888 -0.11923 -0.18543 58 4XY 0.16237 0.06662 -0.32580 0.35500 -0.13277 59 4XZ -0.09899 -0.03970 0.06055 -0.25708 0.11154 60 4YZ -0.01221 -0.00196 -0.05258 -0.07895 0.03163 61 5 C 1S 0.00675 0.01729 0.01963 0.00115 -0.00447 62 2S 0.15924 0.38494 -0.01330 0.21802 -0.12789 63 2PX -0.02634 -0.05489 0.06189 0.01674 -0.05123 64 2PY -0.05191 -0.05207 0.01990 -0.09215 0.02799 65 2PZ -0.01212 -0.02783 -0.00889 0.01539 -0.02048 66 3S -0.38221 -1.20870 -0.39158 -0.17574 0.76094 67 3PX -0.09348 0.54416 0.21782 0.12577 -0.01932 68 3PY 0.30791 0.31144 -0.05628 0.14420 -0.07916 69 3PZ 0.34585 0.35836 -0.13279 -0.14098 0.10488 70 4XX 0.03441 -0.02251 0.00091 -0.06656 0.00476 71 4YY 0.04595 0.07200 0.14111 -0.15365 -0.04811 72 4ZZ -0.11976 -0.13166 -0.08875 0.18419 0.08740 73 4XY 0.08065 -0.25239 0.05147 0.08733 -0.23861 74 4XZ -0.30855 0.02905 0.35951 0.09629 0.08208 75 4YZ 0.07661 0.00192 0.05265 -0.05033 -0.21704 76 6 C 1S -0.00675 -0.01729 0.01963 0.00115 0.00447 77 2S -0.15924 -0.38494 -0.01330 0.21802 0.12789 78 2PX 0.02634 0.05489 0.06189 0.01674 0.05123 79 2PY -0.05191 -0.05208 -0.01990 0.09215 0.02798 80 2PZ 0.01211 0.02782 -0.00889 0.01541 0.02049 81 3S 0.38220 1.20870 -0.39157 -0.17574 -0.76094 82 3PX 0.09348 -0.54416 0.21782 0.12577 0.01932 83 3PY 0.30799 0.31152 0.05631 -0.14417 -0.07913 84 3PZ -0.34579 -0.35829 -0.13278 -0.14101 -0.10490 85 4XX -0.03441 0.02251 0.00091 -0.06655 -0.00476 86 4YY -0.04598 -0.07201 0.14113 -0.15367 0.04820 87 4ZZ 0.11979 0.13166 -0.08877 0.18421 -0.08748 88 4XY 0.08058 -0.25238 -0.05155 -0.08735 -0.23859 89 4XZ 0.30857 -0.02911 0.35949 0.09627 -0.08213 90 4YZ 0.07657 0.00186 -0.05259 0.05024 -0.21701 91 7 H 1S -0.15400 -0.00585 0.01001 -0.02534 0.15803 92 2S -0.04933 -0.05022 0.07853 0.08583 0.17818 93 8 H 1S 0.04656 0.10180 0.09501 0.17018 0.01343 94 2S 0.08357 0.26922 -0.00209 0.00259 -0.04229 95 9 H 1S -0.04656 -0.10180 0.09501 0.17018 -0.01343 96 2S -0.08356 -0.26921 -0.00209 0.00259 0.04229 97 10 H 1S 0.15401 0.00585 0.01001 -0.02534 -0.15803 98 2S 0.04933 0.05022 0.07853 0.08583 -0.17818 99 11 H 1S 0.17406 0.22564 0.08905 -0.10858 -0.14536 100 2S 0.05218 0.16144 -0.03701 -0.01996 0.01007 101 12 H 1S -0.10360 -0.05852 -0.15128 -0.05077 -0.00614 102 2S 0.06968 0.18463 0.03002 0.05692 0.12631 103 13 H 1S -0.17406 -0.22564 0.08905 -0.10858 0.14536 104 2S -0.05218 -0.16144 -0.03701 -0.01996 -0.01007 105 14 H 1S 0.10360 0.05852 -0.15128 -0.05077 0.00614 106 2S -0.06968 -0.18463 0.03002 0.05692 -0.12631 107 15 C 1S -0.00360 -0.01419 -0.01599 0.02821 -0.00778 108 2S -0.25324 -0.82759 -0.00394 0.02076 0.21795 109 2PX -0.11566 0.06628 0.02009 0.08812 0.03533 110 2PY 0.06916 0.00620 0.01366 0.00064 -0.02238 111 2PZ -0.00075 -0.16701 0.03225 -0.03578 0.09561 112 3S 0.35009 1.33270 0.32509 -0.80673 0.10261 113 3PX 0.42280 0.14853 -0.08630 0.03693 0.35335 114 3PY 0.00426 -0.59914 0.09218 -0.07903 -0.26218 115 3PZ -0.57817 0.68271 0.24826 -0.29140 -0.68597 116 4XX -0.09568 0.32198 -0.10410 -0.05726 -0.09987 117 4YY -0.12350 -0.10939 -0.05517 0.20882 0.08385 118 4ZZ 0.29940 -0.10201 0.13853 -0.12357 -0.05589 119 4XY 0.01839 -0.07822 -0.05520 0.07288 0.10239 120 4XZ 0.20953 -0.16012 -0.20658 -0.18192 0.05045 121 4YZ -0.21635 -0.06024 0.14281 0.05984 -0.17656 122 16 O 1S -0.01532 0.01958 0.00909 -0.02399 -0.01474 123 2S 0.10106 -0.30498 0.12557 -0.18478 -0.09689 124 2PX 0.05929 -0.13990 -0.06871 -0.04367 -0.01421 125 2PY -0.05479 0.13087 -0.04104 -0.00518 -0.04473 126 2PZ -0.07517 0.05995 0.01484 0.05678 -0.07062 127 3S 0.15049 0.09332 -0.37123 0.81165 0.55109 128 3PX 0.08095 0.12955 0.04199 0.20452 0.32291 129 3PY 0.04700 -0.11639 0.11078 -0.23385 0.05071 130 3PZ 0.18885 -0.15033 0.02810 -0.15844 0.20369 131 4XX -0.08021 0.01221 -0.27895 -0.07694 -0.07865 132 4YY -0.03321 0.00830 0.00656 0.04666 -0.16538 133 4ZZ 0.08520 -0.03472 0.34622 -0.12325 0.17836 134 4XY -0.11625 -0.11077 -0.20106 -0.09182 -0.12359 135 4XZ 0.05749 -0.27452 -0.16862 -0.16109 0.07546 136 4YZ -0.20030 -0.05726 0.02903 0.06769 -0.30770 137 17 C 1S 0.00000 0.00000 -0.00584 0.00356 0.00000 138 2S 0.00000 0.00000 0.23273 -0.00468 0.00000 139 2PX 0.00000 0.00000 0.09933 -0.07790 0.00000 140 2PY -0.00696 -0.08576 0.00001 0.00000 -0.02367 141 2PZ 0.00000 -0.00001 -0.06458 0.01806 0.00000 142 3S 0.00000 0.00000 0.04033 -0.28460 0.00000 143 3PX 0.00000 0.00000 -0.42121 -0.14149 0.00000 144 3PY -0.03104 0.12802 0.00003 -0.00003 -0.04898 145 3PZ 0.00000 0.00002 -0.25918 0.27398 -0.00001 146 4XX 0.00000 0.00000 -0.13011 0.10344 0.00000 147 4YY 0.00005 0.00004 -0.11915 -0.02724 0.00008 148 4ZZ -0.00005 -0.00004 0.23969 -0.06987 -0.00008 149 4XY -0.29535 0.02143 -0.00001 -0.00004 -0.41117 150 4XZ -0.00003 0.00000 0.08644 0.32426 -0.00005 151 4YZ -0.27287 -0.20720 -0.00005 0.00001 -0.42284 152 18 C 1S 0.00360 0.01419 -0.01599 0.02821 0.00778 153 2S 0.25324 0.82759 -0.00394 0.02076 -0.21795 154 2PX 0.11566 -0.06628 0.02009 0.08812 -0.03533 155 2PY 0.06916 0.00616 -0.01367 -0.00064 -0.02236 156 2PZ 0.00076 0.16701 0.03225 -0.03578 -0.09562 157 3S -0.35008 -1.33270 0.32509 -0.80673 -0.10260 158 3PX -0.42280 -0.14853 -0.08630 0.03692 -0.35335 159 3PY 0.00413 -0.59898 -0.09224 0.07910 -0.26234 160 3PZ 0.57818 -0.68284 0.24823 -0.29138 0.68592 161 4XX 0.09568 -0.32198 -0.10410 -0.05726 0.09987 162 4YY 0.12359 0.10942 -0.05512 0.20884 -0.08378 163 4ZZ -0.29948 0.10198 0.13848 -0.12359 0.05583 164 4XY 0.01844 -0.07826 0.05524 -0.07284 0.10240 165 4XZ -0.20953 0.16010 -0.20657 -0.18194 -0.05043 166 4YZ -0.21624 -0.06024 -0.14286 -0.05976 -0.17660 167 19 H 1S -0.37299 0.07763 -0.01151 0.07879 -0.15514 168 2S -0.15570 0.17735 0.10006 -0.02479 -0.16151 169 20 H 1S 0.00000 0.00000 -0.06090 -0.02210 0.00000 170 2S 0.00000 0.00000 0.15461 -0.05627 0.00000 171 21 H 1S 0.00000 0.00000 -0.10418 -0.14222 0.00000 172 2S 0.00000 0.00000 -0.20893 0.09402 0.00000 173 22 H 1S 0.37299 -0.07763 -0.01151 0.07879 0.15514 174 2S 0.15570 -0.17735 0.10005 -0.02479 0.16151 175 23 O 1S 0.01532 -0.01958 0.00909 -0.02399 0.01474 176 2S -0.10106 0.30498 0.12558 -0.18478 0.09689 177 2PX -0.05929 0.13990 -0.06871 -0.04367 0.01421 178 2PY -0.05481 0.13088 0.04104 0.00517 -0.04475 179 2PZ 0.07516 -0.05992 0.01485 0.05678 0.07061 180 3S -0.15049 -0.09332 -0.37123 0.81165 -0.55109 181 3PX -0.08095 -0.12955 0.04199 0.20451 -0.32291 182 3PY 0.04705 -0.11643 -0.11079 0.23388 0.05075 183 3PZ -0.18884 0.15030 0.02808 -0.15839 -0.20368 184 4XX 0.08021 -0.01221 -0.27895 -0.07694 0.07865 185 4YY 0.03329 -0.00828 0.00658 0.04668 0.16550 186 4ZZ -0.08527 0.03470 0.34621 -0.12327 -0.17848 187 4XY -0.11624 -0.11083 0.20110 0.09185 -0.12357 188 4XZ -0.05751 0.27449 -0.16857 -0.16107 -0.07548 189 4YZ -0.20027 -0.05727 -0.02911 -0.06765 -0.30761 156 157 158 159 160 V V V V V Eigenvalues -- 2.36417 2.41737 2.42058 2.44679 2.45427 1 1 C 1S -0.08260 0.00197 -0.02608 0.03950 -0.01770 2 2S -0.83530 -0.11835 -0.15592 0.57325 -0.07837 3 2PX 0.15525 -0.10260 -0.04320 0.04373 -0.07354 4 2PY -0.07852 -0.04375 0.01527 0.07009 -0.00745 5 2PZ -0.01051 -0.09739 0.03352 0.09860 -0.00284 6 3S 3.57916 0.11724 0.88849 -2.20223 0.57159 7 3PX 0.39485 -0.27198 -0.15351 -0.32893 -0.03294 8 3PY 1.71206 0.13767 0.72191 -1.04745 0.39109 9 3PZ -0.16667 0.34159 -0.07503 -0.28883 0.29841 10 4XX 0.03459 -0.01217 0.35340 -0.17959 0.18812 11 4YY -0.01087 0.01358 -0.64708 0.07395 -0.19430 12 4ZZ 0.03975 0.03023 0.30202 0.02985 -0.00049 13 4XY 0.23345 -0.02459 -0.13181 0.03757 0.01714 14 4XZ -0.18294 0.01463 0.05973 -0.04226 0.15780 15 4YZ -0.10142 -0.01279 0.09981 0.02913 0.30325 16 2 C 1S 0.00727 -0.01412 0.01596 0.01754 0.00334 17 2S 0.12956 -0.16379 -0.07288 0.01794 -0.32117 18 2PX 0.00654 -0.07066 -0.02163 -0.02081 -0.01157 19 2PY 0.08462 0.05737 0.05247 -0.08655 -0.08827 20 2PZ 0.03555 0.03424 0.15181 -0.02833 0.12735 21 3S -1.80650 0.68622 -0.26842 0.39368 -0.22166 22 3PX -0.02510 -0.20454 0.01940 -0.09770 -0.08362 23 3PY -0.51337 0.52027 -0.08753 -0.17710 0.26106 24 3PZ 1.12534 -0.16178 0.23044 -0.56436 0.01992 25 4XX 0.03140 -0.06160 0.03548 0.12906 -0.01203 26 4YY 0.10233 0.06985 0.04450 -0.10435 0.24873 27 4ZZ -0.14139 0.01607 -0.04152 0.01028 -0.21441 28 4XY 0.01680 -0.62620 0.00249 -0.42864 0.02105 29 4XZ -0.13190 0.00602 -0.00871 -0.03774 0.15450 30 4YZ 0.03560 0.00104 -0.17228 -0.06259 0.01096 31 3 C 1S -0.00727 0.01412 0.01596 -0.01754 0.00334 32 2S -0.12956 0.16379 -0.07287 -0.01794 -0.32117 33 2PX -0.00654 0.07066 -0.02163 0.02081 -0.01157 34 2PY 0.08462 0.05738 -0.05250 -0.08655 0.08824 35 2PZ -0.03553 -0.03423 0.15179 0.02831 0.12737 36 3S 1.80650 -0.68622 -0.26843 -0.39368 -0.22166 37 3PX 0.02510 0.20454 0.01940 0.09770 -0.08362 38 3PY -0.51311 0.52023 0.08748 -0.17723 -0.26106 39 3PZ -1.12546 0.16189 0.23046 0.56432 0.01986 40 4XX -0.03140 0.06160 0.03548 -0.12906 -0.01203 41 4YY -0.10234 -0.06985 0.04443 0.10437 0.24874 42 4ZZ 0.14140 -0.01607 -0.04146 -0.01030 -0.21441 43 4XY 0.01677 -0.62620 -0.00250 -0.42865 -0.02108 44 4XZ 0.13191 -0.00617 -0.00871 0.03764 0.15450 45 4YZ 0.03554 0.00103 0.17231 -0.06256 -0.01084 46 4 C 1S 0.08260 -0.00197 -0.02608 -0.03950 -0.01770 47 2S 0.83530 0.11836 -0.15592 -0.57325 -0.07837 48 2PX -0.15525 0.10260 -0.04320 -0.04373 -0.07354 49 2PY -0.07852 -0.04377 -0.01528 0.07012 0.00745 50 2PZ 0.01049 0.09738 0.03352 -0.09859 -0.00284 51 3S -3.57917 -0.11725 0.88848 2.20223 0.57159 52 3PX -0.39485 0.27198 -0.15351 0.32892 -0.03293 53 3PY 1.71203 0.13776 -0.72189 -1.04751 -0.39116 54 3PZ 0.16706 -0.34156 -0.07520 0.28859 0.29833 55 4XX -0.03459 0.01216 0.35340 0.17959 0.18812 56 4YY 0.01091 -0.01357 -0.64704 -0.07397 -0.19419 57 4ZZ -0.03979 -0.03024 0.30198 -0.02983 -0.00061 58 4XY 0.23341 -0.02459 0.13179 0.03756 -0.01717 59 4XZ 0.18300 -0.01464 0.05976 0.04226 0.15780 60 4YZ -0.10141 -0.01278 -0.10006 0.02912 -0.30330 61 5 C 1S -0.10630 0.00751 0.01298 0.02789 0.00638 62 2S -0.57711 0.04627 -0.06917 0.09628 0.06421 63 2PX -0.10338 0.00779 0.08695 0.10087 0.00009 64 2PY -0.13311 0.03119 -0.03464 0.04149 -0.01930 65 2PZ 0.10005 0.01608 -0.04018 -0.01380 -0.00374 66 3S 4.15234 -0.24847 -0.24950 -1.38277 -0.17790 67 3PX -1.43860 0.34930 0.08105 -0.16242 0.06674 68 3PY -1.22975 -0.13873 0.04402 0.19927 0.06729 69 3PZ 0.20311 0.18177 -0.05261 -1.07251 -0.05379 70 4XX 0.07577 0.19217 0.02694 -0.25698 0.21039 71 4YY 0.33308 -0.04384 0.00906 -0.11203 0.00021 72 4ZZ -0.47865 -0.13975 0.03044 0.39007 -0.19471 73 4XY 0.12100 0.25547 0.06727 -0.07021 -0.01614 74 4XZ -0.35887 0.29461 0.05621 -0.16231 0.14744 75 4YZ -0.10734 0.15230 -0.03741 -0.43330 0.04719 76 6 C 1S 0.10630 -0.00751 0.01298 -0.02790 0.00638 77 2S 0.57711 -0.04627 -0.06917 -0.09628 0.06421 78 2PX 0.10338 -0.00779 0.08695 -0.10087 0.00009 79 2PY -0.13308 0.03120 0.03465 0.04149 0.01931 80 2PZ -0.10008 -0.01607 -0.04017 0.01381 -0.00374 81 3S -4.15234 0.24847 -0.24951 1.38277 -0.17789 82 3PX 1.43860 -0.34930 0.08104 0.16242 0.06674 83 3PY -1.22970 -0.13869 -0.04402 0.19903 -0.06728 84 3PZ -0.20339 -0.18180 -0.05263 1.07256 -0.05380 85 4XX -0.07577 -0.19217 0.02694 0.25698 0.21039 86 4YY -0.33304 0.04378 0.00905 0.11220 0.00023 87 4ZZ 0.47861 0.13981 0.03045 -0.39024 -0.19473 88 4XY 0.12092 0.25554 -0.06728 -0.07025 0.01611 89 4XZ 0.35889 -0.29455 0.05619 0.16229 0.14745 90 4YZ -0.10755 0.15228 0.03741 -0.43317 -0.04714 91 7 H 1S 0.00321 0.00572 0.43599 -0.04884 0.13857 92 2S 0.29092 0.04239 0.09225 -0.13274 0.09248 93 8 H 1S -0.02100 0.02470 -0.10868 0.03636 0.07884 94 2S -0.30059 0.08426 -0.02359 0.10335 0.03969 95 9 H 1S 0.02100 -0.02470 -0.10868 -0.03636 0.07884 96 2S 0.30059 -0.08426 -0.02359 -0.10335 0.03969 97 10 H 1S -0.00321 -0.00572 0.43599 0.04884 0.13857 98 2S -0.29092 -0.04239 0.09225 0.13274 0.09248 99 11 H 1S -0.12034 0.20747 -0.02011 -0.44835 0.12317 100 2S -0.09340 0.01619 0.04101 -0.06951 -0.03370 101 12 H 1S -0.03208 0.30574 -0.02573 -0.46401 -0.09308 102 2S -0.16976 -0.00981 0.04622 -0.22030 0.04771 103 13 H 1S 0.12034 -0.20747 -0.02011 0.44835 0.12317 104 2S 0.09340 -0.01619 0.04101 0.06951 -0.03370 105 14 H 1S 0.03208 -0.30574 -0.02573 0.46401 -0.09308 106 2S 0.16976 0.00981 0.04623 0.22030 0.04771 107 15 C 1S 0.03275 -0.02101 0.03095 0.06531 0.00722 108 2S 0.37189 -0.18106 -0.13858 0.26217 0.30494 109 2PX 0.20181 0.02978 -0.08497 0.04887 -0.00229 110 2PY -0.02260 -0.04720 -0.03265 0.04008 -0.14209 111 2PZ 0.03738 -0.04851 -0.08223 -0.08006 0.01557 112 3S -0.46739 0.79638 -0.41099 -2.52457 -0.46880 113 3PX -0.10259 -0.08347 -0.32399 -0.25724 0.10378 114 3PY 0.36803 -0.41234 -0.00576 1.07580 0.12495 115 3PZ 0.15529 0.71350 -0.24960 -0.23796 -0.52305 116 4XX 0.21638 0.02695 0.09913 0.12042 0.04597 117 4YY -0.04287 0.06336 0.11450 -0.21255 -0.11670 118 4ZZ -0.23895 -0.09679 -0.09999 0.11892 -0.04520 119 4XY 0.09482 0.15354 -0.11315 0.00908 0.02717 120 4XZ 0.06760 -0.01546 -0.10742 -0.03476 -0.02349 121 4YZ 0.13214 0.12151 -0.08718 0.06626 -0.22863 122 16 O 1S 0.00172 0.00954 0.00139 -0.00050 0.00300 123 2S -0.13628 -0.03175 -0.00247 -0.20957 -0.06132 124 2PX -0.06958 -0.03064 -0.04494 -0.04535 -0.02040 125 2PY 0.04422 0.00307 0.00162 0.05229 0.00068 126 2PZ 0.01687 -0.00720 -0.01937 -0.00410 -0.00377 127 3S 0.18353 -0.22619 -0.07051 0.47580 0.14594 128 3PX 0.14622 0.01323 0.04099 0.23108 0.22539 129 3PY -0.11674 0.07674 0.03382 -0.20298 0.08554 130 3PZ -0.01249 -0.02163 0.17617 -0.00979 -0.05820 131 4XX 0.16135 -0.07252 0.04930 0.05595 0.24221 132 4YY -0.08716 -0.05810 -0.06248 -0.03768 -0.11371 133 4ZZ -0.10362 0.18790 -0.00868 -0.05921 -0.12771 134 4XY -0.06859 -0.03768 -0.11401 -0.03874 0.14758 135 4XZ 0.06079 -0.12524 0.03842 -0.04651 0.12619 136 4YZ -0.08792 -0.13806 -0.23310 0.00783 0.22859 137 17 C 1S 0.00000 0.00000 -0.00131 0.00000 -0.01976 138 2S 0.00000 0.00000 -0.03205 0.00000 0.02174 139 2PX 0.00000 0.00000 -0.00903 0.00000 0.08830 140 2PY -0.00494 -0.03725 0.00000 -0.06398 0.00001 141 2PZ 0.00000 0.00000 0.01259 -0.00001 -0.07545 142 3S 0.00000 0.00000 0.00022 0.00000 0.49618 143 3PX 0.00000 0.00000 0.06705 0.00000 0.17838 144 3PY -0.00945 0.05435 0.00001 0.05870 0.00001 145 3PZ 0.00000 0.00001 -0.05463 0.00001 -0.04754 146 4XX 0.00000 0.00000 -0.35640 0.00000 0.50095 147 4YY 0.00000 0.00005 -0.11691 0.00001 0.04931 148 4ZZ 0.00000 -0.00005 0.47101 -0.00001 -0.57007 149 4XY -0.00437 -0.14610 0.00001 0.04448 0.00001 150 4XZ 0.00000 -0.00002 -0.13583 0.00001 -0.07304 151 4YZ -0.02009 -0.23244 -0.00008 -0.03924 0.00008 152 18 C 1S -0.03275 0.02101 0.03095 -0.06531 0.00722 153 2S -0.37189 0.18106 -0.13858 -0.26217 0.30494 154 2PX -0.20181 -0.02977 -0.08497 -0.04887 -0.00229 155 2PY -0.02260 -0.04721 0.03266 0.04006 0.14208 156 2PZ -0.03739 0.04850 -0.08222 0.08007 0.01561 157 3S 0.46739 -0.79638 -0.41101 2.52457 -0.46879 158 3PX 0.10259 0.08347 -0.32398 0.25724 0.10378 159 3PY 0.36806 -0.41217 0.00581 1.07575 -0.12483 160 3PZ -0.15520 -0.71359 -0.24961 0.23820 -0.52308 161 4XX -0.21638 -0.02695 0.09913 -0.12042 0.04597 162 4YY 0.04282 -0.06340 0.11446 0.21252 -0.11679 163 4ZZ 0.23900 0.09684 -0.09996 -0.11890 -0.04511 164 4XY 0.09484 0.15353 0.11317 0.00908 -0.02717 165 4XZ -0.06758 0.01550 -0.10739 0.03476 -0.02349 166 4YZ 0.13209 0.12147 0.08723 0.06634 0.22861 167 19 H 1S 0.28140 0.15262 0.02688 0.14229 -0.12370 168 2S -0.10661 0.23312 -0.06516 -0.06643 -0.13363 169 20 H 1S 0.00000 0.00000 -0.24352 0.00000 0.28671 170 2S 0.00000 0.00000 0.12853 0.00000 -0.22660 171 21 H 1S 0.00000 0.00000 0.21681 0.00000 -0.22532 172 2S 0.00000 0.00000 -0.06489 0.00000 0.10313 173 22 H 1S -0.28140 -0.15262 0.02688 -0.14229 -0.12370 174 2S 0.10661 -0.23312 -0.06516 0.06643 -0.13363 175 23 O 1S -0.00172 -0.00954 0.00139 0.00050 0.00300 176 2S 0.13628 0.03175 -0.00247 0.20957 -0.06132 177 2PX 0.06958 0.03064 -0.04494 0.04535 -0.02040 178 2PY 0.04422 0.00307 -0.00161 0.05229 -0.00068 179 2PZ -0.01686 0.00720 -0.01937 0.00411 -0.00377 180 3S -0.18353 0.22619 -0.07051 -0.47580 0.14594 181 3PX -0.14622 -0.01323 0.04099 -0.23108 0.22539 182 3PY -0.11674 0.07673 -0.03386 -0.20298 -0.08553 183 3PZ 0.01246 0.02164 0.17616 0.00974 -0.05822 184 4XX -0.16135 0.07251 0.04930 -0.05596 0.24221 185 4YY 0.08719 0.05816 -0.06257 0.03768 -0.11362 186 4ZZ 0.10358 -0.18795 -0.00859 0.05921 -0.12779 187 4XY -0.06858 -0.03771 0.11400 -0.03875 -0.14761 188 4XZ -0.06081 0.12523 0.03845 0.04650 0.12616 189 4YZ -0.08793 -0.13800 0.23308 0.00783 -0.22858 161 162 163 164 165 V V V V V Eigenvalues -- 2.48378 2.49438 2.54686 2.58989 2.63036 1 1 C 1S -0.02326 -0.00973 0.11876 0.02820 -0.00649 2 2S -0.10697 -0.56452 1.18577 0.99085 -0.07961 3 2PX 0.07423 0.04400 0.09978 0.07360 0.06380 4 2PY 0.00185 -0.13492 0.08898 0.18582 -0.01955 5 2PZ 0.02942 0.08773 -0.16456 0.14919 -0.01147 6 3S 0.59081 1.25010 -5.40080 -2.42139 0.25884 7 3PX 0.22252 0.15380 0.33734 0.34012 0.20469 8 3PY 0.62248 0.74240 -2.55144 -1.23137 0.17500 9 3PZ -0.09555 -0.00035 -0.00776 0.18596 0.14348 10 4XX 0.03820 0.05259 -0.20616 -0.01765 -0.02407 11 4YY -0.37501 0.04815 0.17924 -0.22755 -0.07171 12 4ZZ 0.34293 0.04234 -0.10455 -0.02246 0.10903 13 4XY 0.10749 0.08418 0.16102 0.09433 0.18098 14 4XZ -0.23096 0.02140 -0.08365 -0.00166 -0.13361 15 4YZ -0.11934 0.08456 -0.14335 0.14612 0.06631 16 2 C 1S 0.02411 0.01550 -0.07262 0.03844 -0.00117 17 2S 0.19101 -0.17943 -0.41999 0.70003 -0.34662 18 2PX -0.00039 0.01492 0.00825 0.02988 0.01525 19 2PY 0.16754 -0.11165 0.11819 -0.01479 -0.04662 20 2PZ 0.05376 0.08214 -0.05414 -0.17801 0.10412 21 3S -0.28881 -0.67425 5.15564 -1.80605 0.04826 22 3PX -0.01187 0.15475 0.14479 -0.02571 -0.12246 23 3PY -0.33711 -0.19733 1.73193 -1.08202 0.20764 24 3PZ 0.40168 0.20054 -2.48500 0.82254 -0.15600 25 4XX 0.14860 0.10196 -0.41695 0.18883 0.03295 26 4YY -0.16291 -0.13532 0.18318 -0.06544 0.09152 27 4ZZ 0.06705 0.08178 0.25552 -0.25959 -0.02647 28 4XY 0.00372 0.26099 0.03250 0.09153 -0.00936 29 4XZ -0.06002 -0.06387 -0.04213 0.01416 0.11477 30 4YZ -0.18244 -0.07459 -0.00375 0.20708 -0.02304 31 3 C 1S 0.02411 -0.01550 0.07262 -0.03844 -0.00117 32 2S 0.19101 0.17943 0.41999 -0.70002 -0.34662 33 2PX -0.00039 -0.01492 -0.00825 -0.02988 0.01525 34 2PY -0.16755 -0.11163 0.11818 -0.01483 0.04660 35 2PZ 0.05372 -0.08216 0.05417 0.17800 0.10414 36 3S -0.28879 0.67425 -5.15564 1.80605 0.04827 37 3PX -0.01187 -0.15475 -0.14479 0.02571 -0.12246 38 3PY 0.33701 -0.19728 1.73137 -1.08184 -0.20761 39 3PZ 0.40175 -0.20059 2.48540 -0.82279 -0.15605 40 4XX 0.14860 -0.10196 0.41695 -0.18883 0.03295 41 4YY -0.16298 0.13535 -0.18318 0.06535 0.09151 42 4ZZ 0.06713 -0.08181 -0.25552 0.25967 -0.02646 43 4XY -0.00371 0.26098 0.03249 0.09153 0.00934 44 4XZ -0.06002 0.06392 0.04214 -0.01414 0.11478 45 4YZ 0.18238 -0.07453 -0.00374 0.20703 0.02307 46 4 C 1S -0.02326 0.00973 -0.11876 -0.02820 -0.00649 47 2S -0.10696 0.56452 -1.18578 -0.99085 -0.07962 48 2PX 0.07423 -0.04400 -0.09978 -0.07361 0.06380 49 2PY -0.00186 -0.13490 0.08895 0.18585 0.01956 50 2PZ 0.02942 -0.08776 0.16458 -0.14914 -0.01147 51 3S 0.59080 -1.25010 5.40081 2.42139 0.25885 52 3PX 0.22253 -0.15380 -0.33733 -0.34012 0.20469 53 3PY -0.62245 0.74239 -2.55145 -1.23133 -0.17504 54 3PZ -0.09570 0.00052 0.00718 -0.18624 0.14345 55 4XX 0.03820 -0.05259 0.20616 0.01765 -0.02407 56 4YY -0.37505 -0.04818 -0.17918 0.22749 -0.07169 57 4ZZ 0.34297 -0.04231 0.10449 0.02252 0.10900 58 4XY -0.10744 0.08419 0.16100 0.09433 -0.18095 59 4XZ -0.23099 -0.02138 0.08368 0.00169 -0.13365 60 4YZ 0.11915 0.08456 -0.14342 0.14617 -0.06635 61 5 C 1S 0.02606 -0.04535 -0.00430 0.03851 0.02078 62 2S -0.14502 -0.51248 -0.07477 0.32866 0.08810 63 2PX 0.11759 0.01338 0.17325 0.06033 0.02530 64 2PY -0.01721 -0.02861 -0.08094 0.04959 -0.03113 65 2PZ -0.07231 0.00632 -0.10350 0.01060 -0.01537 66 3S -0.35831 2.26632 -1.22519 -2.05876 -0.35415 67 3PX 0.25300 -0.49674 0.29119 0.21374 0.24750 68 3PY -0.01357 -0.73617 -0.07962 0.72388 0.02251 69 3PZ -0.03210 0.17602 0.06646 -0.50322 -0.09042 70 4XX -0.25603 -0.02598 -0.08047 0.10720 -0.05572 71 4YY 0.11646 0.08926 0.18419 -0.13322 0.06762 72 4ZZ 0.25496 0.00848 -0.12187 -0.01368 0.01820 73 4XY 0.09996 0.31205 0.11427 -0.19903 0.05610 74 4XZ 0.06178 0.04673 -0.01316 0.00455 0.12430 75 4YZ -0.04554 -0.08479 -0.11023 0.21861 0.02660 76 6 C 1S 0.02606 0.04535 0.00430 -0.03851 0.02078 77 2S -0.14502 0.51248 0.07477 -0.32866 0.08810 78 2PX 0.11760 -0.01338 -0.17325 -0.06033 0.02530 79 2PY 0.01723 -0.02861 -0.08097 0.04960 0.03113 80 2PZ -0.07231 -0.00633 0.10349 -0.01059 -0.01536 81 3S -0.35831 -2.26632 1.22519 2.05876 -0.35414 82 3PX 0.25300 0.49674 -0.29119 -0.21374 0.24750 83 3PY 0.01358 -0.73613 -0.07960 0.72377 -0.02249 84 3PZ -0.03210 -0.17619 -0.06648 0.50339 -0.09042 85 4XX -0.25603 0.02598 0.08047 -0.10720 -0.05572 86 4YY 0.11645 -0.08923 -0.18415 0.13313 0.06763 87 4ZZ 0.25498 -0.00851 0.12183 0.01377 0.01819 88 4XY -0.09998 0.31207 0.11427 -0.19903 -0.05613 89 4XZ 0.06176 -0.04665 0.01318 -0.00460 0.12429 90 4YZ 0.04550 -0.08481 -0.11031 0.21864 -0.02658 91 7 H 1S 0.26755 0.01421 -0.10333 0.08583 0.03628 92 2S 0.10614 0.20147 -0.43056 -0.24335 0.05740 93 8 H 1S -0.14797 -0.04498 -0.02567 0.11721 0.03021 94 2S -0.14247 -0.01461 0.71871 -0.43078 0.08458 95 9 H 1S -0.14797 0.04498 0.02567 -0.11721 0.03021 96 2S -0.14247 0.01461 -0.71871 0.43078 0.08458 97 10 H 1S 0.26755 -0.01420 0.10333 -0.08583 0.03628 98 2S 0.10613 -0.20147 0.43056 0.24335 0.05740 99 11 H 1S -0.09433 -0.15837 0.08320 0.12774 0.05008 100 2S 0.05725 -0.02536 0.22616 -0.13299 -0.05819 101 12 H 1S 0.00631 0.19971 -0.04868 -0.13544 -0.04886 102 2S -0.05811 -0.07531 -0.09441 -0.14755 -0.01614 103 13 H 1S -0.09433 0.15837 -0.08320 -0.12774 0.05008 104 2S 0.05725 0.02535 -0.22616 0.13299 -0.05819 105 14 H 1S 0.00631 -0.19971 0.04868 0.13544 -0.04886 106 2S -0.05811 0.07531 0.09441 0.14755 -0.01614 107 15 C 1S -0.00615 0.06104 0.02320 0.07572 0.00275 108 2S -0.05903 0.42043 0.25902 0.97008 0.24082 109 2PX -0.14088 0.16517 -0.31779 -0.15700 0.13550 110 2PY 0.03461 0.11799 -0.02841 0.11915 -0.10050 111 2PZ 0.00912 -0.00385 -0.07358 0.11357 0.03142 112 3S 0.13167 -1.94163 -2.05314 -4.12872 -0.47821 113 3PX -0.07080 -0.00191 -1.25017 -0.38896 0.51355 114 3PY 0.09513 0.89609 0.02040 1.29091 0.26532 115 3PZ 0.23208 0.15545 -0.40213 -1.40441 -0.44853 116 4XX -0.14916 -0.15696 -0.00016 0.14929 -0.15214 117 4YY -0.01366 -0.33367 0.00852 -0.33403 -0.02872 118 4ZZ 0.23692 0.48329 -0.02605 0.00682 0.10566 119 4XY 0.01538 0.02472 0.18109 0.20865 -0.06523 120 4XZ -0.11127 -0.26073 -0.36398 -0.17831 0.35919 121 4YZ 0.08043 0.11985 -0.29180 0.29673 -0.02405 122 16 O 1S 0.00332 0.00044 0.01321 0.00946 -0.04092 123 2S 0.21053 -0.17691 0.31402 0.14261 -0.77765 124 2PX 0.05139 -0.00648 0.04331 0.01867 0.02177 125 2PY -0.02605 0.07748 -0.03647 -0.01182 0.09171 126 2PZ 0.02090 0.02414 -0.04791 -0.01650 -0.04672 127 3S -0.55684 0.39263 -0.81857 0.01331 2.46322 128 3PX -0.24432 0.13419 -0.15220 0.27174 0.22402 129 3PY 0.14120 -0.23048 0.35022 0.19532 -1.06461 130 3PZ -0.14826 -0.17979 0.12377 0.00284 0.18797 131 4XX -0.15616 -0.19507 0.01560 -0.04721 -0.12995 132 4YY 0.09205 -0.02714 -0.17253 -0.19654 0.45215 133 4ZZ 0.09229 0.19091 0.19624 0.23566 -0.48289 134 4XY 0.19611 -0.07753 0.25483 0.00356 -0.03809 135 4XZ -0.06746 -0.32001 0.09906 0.15796 0.01585 136 4YZ 0.26745 0.07373 0.01193 -0.00120 -0.20196 137 17 C 1S -0.00872 0.00000 0.00000 0.00000 0.05901 138 2S -0.05182 0.00000 0.00000 0.00000 -0.48957 139 2PX 0.00406 0.00000 0.00000 0.00000 -0.39061 140 2PY 0.00000 -0.05985 0.09056 0.19303 -0.00004 141 2PZ -0.03971 -0.00001 0.00001 0.00002 0.35038 142 3S 0.39366 0.00000 0.00000 0.00000 -1.72485 143 3PX 0.23271 0.00000 0.00000 0.00000 -0.66077 144 3PY -0.00001 0.05938 0.15726 0.28552 -0.00005 145 3PZ 0.08461 0.00001 0.00002 0.00003 0.46167 146 4XX 0.40044 0.00000 0.00000 0.00000 -0.08769 147 4YY 0.00970 0.00004 0.00001 0.00006 0.19495 148 4ZZ -0.40993 -0.00004 -0.00002 -0.00006 0.02618 149 4XY -0.00001 -0.00731 0.23245 0.19025 -0.00006 150 4XZ 0.08928 0.00000 0.00003 0.00002 0.50733 151 4YZ 0.00005 -0.18991 -0.07489 -0.29837 0.00002 152 18 C 1S -0.00615 -0.06104 -0.02320 -0.07572 0.00275 153 2S -0.05903 -0.42043 -0.25902 -0.97008 0.24082 154 2PX -0.14088 -0.16517 0.31779 0.15700 0.13550 155 2PY -0.03462 0.11799 -0.02843 0.11917 0.10050 156 2PZ 0.00911 0.00388 0.07358 -0.11355 0.03144 157 3S 0.13167 1.94163 2.05314 4.12872 -0.47820 158 3PX -0.07080 0.00191 1.25018 0.38896 0.51355 159 3PY -0.09518 0.89613 0.02031 1.29060 -0.26521 160 3PZ 0.23205 -0.15525 0.40213 1.40470 -0.44859 161 4XX -0.14917 0.15696 0.00016 -0.14929 -0.15215 162 4YY -0.01363 0.33362 -0.00841 0.33392 -0.02873 163 4ZZ 0.23689 -0.48325 0.02593 -0.00671 0.10567 164 4XY -0.01535 0.02467 0.18100 0.20861 0.06515 165 4XZ -0.11128 0.26073 0.36402 0.17836 0.35920 166 4YZ -0.08049 0.12006 -0.29181 0.29682 0.02402 167 19 H 1S -0.07238 -0.00978 -0.00781 0.14551 -0.11550 168 2S 0.12884 0.14617 0.15920 -0.34967 -0.08596 169 20 H 1S 0.14409 0.00000 0.00000 0.00000 0.10708 170 2S -0.17470 0.00000 0.00000 0.00000 -0.00234 171 21 H 1S -0.21741 0.00000 0.00000 0.00000 0.03318 172 2S 0.13973 0.00000 0.00000 0.00000 0.02948 173 22 H 1S -0.07238 0.00978 0.00781 -0.14551 -0.11550 174 2S 0.12884 -0.14617 -0.15920 0.34967 -0.08595 175 23 O 1S 0.00332 -0.00044 -0.01322 -0.00946 -0.04092 176 2S 0.21053 0.17691 -0.31402 -0.14261 -0.77765 177 2PX 0.05139 0.00648 -0.04331 -0.01867 0.02177 178 2PY 0.02605 0.07748 -0.03649 -0.01182 -0.09170 179 2PZ 0.02091 -0.02412 0.04790 0.01650 -0.04674 180 3S -0.55684 -0.39263 0.81857 -0.01332 2.46322 181 3PX -0.24432 -0.13419 0.15220 -0.27174 0.22401 182 3PY -0.14117 -0.23052 0.35025 0.19532 1.06457 183 3PZ -0.14829 0.17974 -0.12369 -0.00280 0.18821 184 4XX -0.15616 0.19507 -0.01560 0.04722 -0.12995 185 4YY 0.09216 0.02711 0.17252 0.19654 0.45207 186 4ZZ 0.09219 -0.19088 -0.19624 -0.23566 -0.48281 187 4XY -0.19609 -0.07760 0.25485 0.00360 0.03808 188 4XZ -0.06750 0.31999 -0.09901 -0.15796 0.01585 189 4YZ -0.26745 0.07378 0.01203 -0.00109 0.20220 166 167 168 169 170 V V V V V Eigenvalues -- 2.66728 2.67462 2.69678 2.69986 2.70300 1 1 C 1S -0.03933 0.00372 -0.00506 0.02157 0.00344 2 2S -0.45800 0.01749 -0.31758 0.35080 0.11731 3 2PX -0.00675 0.07958 0.07390 -0.06064 0.15685 4 2PY -0.01768 0.02918 -0.07675 0.05586 0.00067 5 2PZ -0.00502 0.25269 0.11343 -0.05538 -0.07684 6 3S 2.22856 -0.06633 0.46280 -0.94065 -0.28698 7 3PX -0.05329 0.18073 0.88189 -0.12294 0.71175 8 3PY 1.01341 0.03342 0.68344 -0.66609 -0.21231 9 3PZ 0.24221 0.96388 0.13032 0.20814 -0.32069 10 4XX 0.16340 -0.43368 -0.24714 -0.01289 0.32864 11 4YY -0.09017 0.11162 0.17957 -0.04849 -0.03254 12 4ZZ -0.01297 0.34611 0.19344 -0.04110 -0.36380 13 4XY 0.00089 0.07030 0.28041 0.15168 0.33183 14 4XZ -0.12577 -0.30935 -0.01600 0.34005 -0.44946 15 4YZ 0.22098 0.52239 -0.00136 0.08465 -0.11770 16 2 C 1S 0.03784 0.04543 0.04599 -0.01120 -0.02315 17 2S 0.04272 0.29943 0.14416 -0.11482 -0.06682 18 2PX -0.02076 -0.01948 -0.00096 0.00060 -0.00046 19 2PY -0.14100 0.11962 -0.09973 -0.04521 -0.07650 20 2PZ 0.07132 0.14148 0.02803 -0.01182 -0.08702 21 3S -2.26316 -1.10367 -2.08886 0.93979 0.50030 22 3PX -0.14920 0.00391 -0.13278 -0.04317 0.01637 23 3PY -0.77684 0.14814 -0.89723 0.41647 -0.04403 24 3PZ 0.81193 0.68158 0.77716 -0.49280 -0.33105 25 4XX 0.30889 0.24455 0.22794 -0.02386 -0.14561 26 4YY -0.26355 0.06436 -0.13893 -0.08309 -0.00263 27 4ZZ -0.05628 -0.40928 -0.04444 0.08881 0.14592 28 4XY -0.12731 0.00877 0.14201 0.17345 -0.02235 29 4XZ 0.05201 -0.03110 0.13049 0.22374 -0.09704 30 4YZ 0.20893 -0.24852 0.11782 -0.00031 0.12798 31 3 C 1S -0.03784 0.04543 -0.04599 0.01120 -0.02315 32 2S -0.04272 0.29943 -0.14416 0.11482 -0.06682 33 2PX 0.02076 -0.01948 0.00096 -0.00060 -0.00046 34 2PY -0.14098 -0.11965 -0.09972 -0.04521 0.07652 35 2PZ -0.07134 0.14145 -0.02805 0.01181 -0.08700 36 3S 2.26314 -1.10372 2.08887 -0.93980 0.50028 37 3PX 0.14920 0.00391 0.13278 0.04317 0.01637 38 3PY -0.77666 -0.14828 -0.89705 0.41635 0.04412 39 3PZ -0.81209 0.68157 -0.77737 0.49290 -0.33103 40 4XX -0.30889 0.24455 -0.22795 0.02386 -0.14561 41 4YY 0.26347 0.06426 0.13888 0.08309 -0.00258 42 4ZZ 0.05635 -0.40919 0.04449 -0.08881 0.14587 43 4XY -0.12730 -0.00876 0.14204 0.17350 0.02238 44 4XZ -0.05204 -0.03110 -0.13046 -0.22369 -0.09704 45 4YZ 0.20899 0.24864 0.11784 -0.00026 -0.12802 46 4 C 1S 0.03933 0.00372 0.00506 -0.02157 0.00344 47 2S 0.45800 0.01748 0.31758 -0.35080 0.11730 48 2PX 0.00675 0.07958 -0.07390 0.06064 0.15685 49 2PY -0.01768 -0.02924 -0.07673 0.05585 -0.00065 50 2PZ 0.00502 0.25268 -0.11345 0.05539 -0.07684 51 3S -2.22856 -0.06629 -0.46280 0.94065 -0.28697 52 3PX 0.05329 0.18072 -0.88189 0.12293 0.71176 53 3PY 1.01346 -0.03366 0.68347 -0.66604 0.21237 54 3PZ -0.24197 0.96388 -0.13017 -0.20829 -0.32064 55 4XX -0.16341 -0.43367 0.24715 0.01288 0.32864 56 4YY 0.09009 0.11183 -0.17957 0.04846 -0.03258 57 4ZZ 0.01306 0.34591 -0.19345 0.04113 -0.36375 58 4XY 0.00086 -0.07023 0.28041 0.15176 -0.33173 59 4XZ 0.12576 -0.30937 0.01606 -0.34001 -0.44954 60 4YZ 0.22099 -0.52245 -0.00135 0.08465 0.11779 61 5 C 1S -0.03021 -0.01647 0.03651 0.00198 0.03909 62 2S -0.09279 -0.05876 0.00646 -0.20649 0.11451 63 2PX -0.07289 -0.04335 -0.05241 0.12145 0.11039 64 2PY -0.04273 0.01471 0.18818 -0.03819 -0.07005 65 2PZ 0.05342 -0.01168 0.02081 -0.02643 -0.06275 66 3S 1.29684 0.35585 -0.23652 -0.00926 -0.74465 67 3PX -0.27806 -0.13252 -0.25021 -0.05675 0.37969 68 3PY -0.35937 0.05271 0.65088 -0.32032 -0.15748 69 3PZ -0.00427 0.13059 0.28600 -0.22629 -0.22623 70 4XX -0.12364 0.04192 0.47054 -0.24897 -0.17174 71 4YY 0.18159 -0.05708 -0.62337 0.12306 0.09429 72 4ZZ -0.08346 -0.00833 0.24558 0.21946 0.10051 73 4XY -0.17153 -0.02735 0.22662 0.16503 0.21744 74 4XZ -0.12425 -0.09223 0.05117 -0.05649 0.31897 75 4YZ 0.06152 0.02615 -0.05503 -0.12040 -0.12555 76 6 C 1S 0.03021 -0.01648 -0.03651 -0.00198 0.03909 77 2S 0.09279 -0.05876 -0.00646 0.20649 0.11451 78 2PX 0.07289 -0.04335 0.05241 -0.12145 0.11039 79 2PY -0.04272 -0.01471 0.18819 -0.03820 0.07007 80 2PZ -0.05343 -0.01168 -0.02077 0.02642 -0.06274 81 3S -1.29684 0.35586 0.23652 0.00927 -0.74465 82 3PX 0.27806 -0.13252 0.25021 0.05674 0.37968 83 3PY -0.35937 -0.05274 0.65095 -0.32037 0.15752 84 3PZ 0.00419 0.13058 -0.28585 0.22622 -0.22619 85 4XX 0.12364 0.04192 -0.47054 0.24897 -0.17173 86 4YY -0.18162 -0.05706 0.62339 -0.12302 0.09423 87 4ZZ 0.08348 -0.00834 -0.24560 -0.21950 0.10056 88 4XY -0.17156 0.02738 0.22662 0.16502 -0.21751 89 4XZ 0.12421 -0.09223 -0.05111 0.05652 0.31893 90 4YZ 0.06145 -0.02617 -0.05480 -0.12038 0.12555 91 7 H 1S 0.04645 -0.03537 -0.00923 -0.01911 -0.00309 92 2S 0.05462 0.00618 0.27109 -0.23784 -0.05381 93 8 H 1S 0.14792 0.02830 0.07158 0.01711 -0.00377 94 2S -0.28958 -0.14980 -0.29079 0.15613 0.08188 95 9 H 1S -0.14792 0.02830 -0.07158 -0.01711 -0.00377 96 2S 0.28957 -0.14981 0.29080 -0.15613 0.08188 97 10 H 1S -0.04645 -0.03537 0.00923 0.01911 -0.00309 98 2S -0.05462 0.00618 -0.27109 0.23784 -0.05380 99 11 H 1S -0.04492 0.00483 -0.02674 -0.19065 -0.03732 100 2S -0.10015 0.07679 0.01866 0.08770 -0.00956 101 12 H 1S -0.08064 -0.01834 0.19843 -0.09334 -0.04627 102 2S 0.05306 -0.07533 -0.06375 -0.09978 -0.00922 103 13 H 1S 0.04492 0.00483 0.02674 0.19065 -0.03731 104 2S 0.10015 0.07678 -0.01866 -0.08770 -0.00956 105 14 H 1S 0.08064 -0.01834 -0.19843 0.09334 -0.04627 106 2S -0.05306 -0.07533 0.06375 0.09978 -0.00922 107 15 C 1S -0.03045 -0.05067 0.02967 -0.04116 -0.04020 108 2S -0.46980 -0.15149 0.42807 -0.02232 -0.04605 109 2PX 0.04479 0.01422 0.11358 -0.05415 -0.02237 110 2PY -0.08968 0.10724 -0.04873 -0.12907 0.09082 111 2PZ -0.06553 0.06673 0.03318 -0.03494 0.09270 112 3S 2.28080 1.18087 -1.50869 0.66349 0.81644 113 3PX -0.10215 0.17992 0.12666 -0.64159 0.05851 114 3PY -0.99164 0.15793 -0.15640 -0.36185 0.00298 115 3PZ 0.85797 0.52094 -1.24460 0.56363 0.17281 116 4XX -0.19913 0.24805 -0.04296 -0.12030 0.35865 117 4YY 0.22864 -0.14637 0.06389 0.52330 -0.12928 118 4ZZ 0.10238 -0.12217 -0.18360 -0.44660 -0.28028 119 4XY 0.40047 0.14069 0.10088 0.13081 0.09037 120 4XZ -0.10333 0.24046 -0.05664 -0.03023 0.16214 121 4YZ -0.16302 0.18918 -0.20816 0.31813 0.01659 122 16 O 1S -0.02834 0.02100 -0.02003 -0.00027 0.01998 123 2S 0.00255 0.32618 -0.26996 0.10531 0.21311 124 2PX 0.04825 0.03732 -0.02696 0.03585 -0.01117 125 2PY -0.05726 -0.00829 -0.00897 -0.00247 -0.02242 126 2PZ 0.02289 -0.00178 0.00539 -0.01262 -0.02173 127 3S 0.05210 -1.12235 1.06941 -0.43832 -0.80447 128 3PX -0.31725 -0.25632 0.42180 -0.31668 -0.04539 129 3PY 0.00241 0.31036 -0.11373 -0.03852 0.36675 130 3PZ -0.04188 -0.03347 0.01273 0.12436 0.10377 131 4XX 0.05711 0.01362 0.21402 -0.18277 0.08208 132 4YY -0.04272 -0.03459 -0.09962 0.10113 -0.07109 133 4ZZ -0.13576 0.13428 -0.20935 0.10970 0.06502 134 4XY 0.35974 0.01180 0.08342 -0.03807 0.04920 135 4XZ -0.33046 0.07089 0.00452 -0.03073 0.25948 136 4YZ -0.07858 -0.02162 -0.05591 -0.12911 -0.03586 137 17 C 1S 0.00000 -0.01364 0.00000 0.00000 -0.01826 138 2S 0.00000 -0.04372 0.00000 0.00000 0.12596 139 2PX 0.00000 0.07201 0.00000 0.00000 0.12381 140 2PY -0.28005 0.00001 -0.10847 -0.08589 0.00001 141 2PZ -0.00003 -0.06991 -0.00001 -0.00001 -0.08267 142 3S 0.00000 0.68627 0.00000 0.00000 0.58232 143 3PX 0.00000 0.31353 0.00000 0.00000 0.09517 144 3PY -0.32654 0.00002 -0.03984 -0.17227 0.00003 145 3PZ -0.00004 -0.18573 -0.00001 -0.00002 -0.27977 146 4XX 0.00000 -0.09930 0.00000 0.00000 -0.10818 147 4YY -0.00007 0.02944 -0.00003 0.00001 0.07914 148 4ZZ 0.00007 0.10239 0.00003 -0.00001 -0.03255 149 4XY -0.09997 0.00002 -0.01020 -0.22362 0.00002 150 4XZ -0.00001 -0.18535 0.00000 -0.00002 -0.18520 151 4YZ 0.36269 -0.00001 0.13438 -0.03610 0.00001 152 18 C 1S 0.03045 -0.05067 -0.02967 0.04116 -0.04020 153 2S 0.46980 -0.15150 -0.42806 0.02232 -0.04605 154 2PX -0.04479 0.01422 -0.11358 0.05415 -0.02237 155 2PY -0.08969 -0.10725 -0.04872 -0.12907 -0.09084 156 2PZ 0.06551 0.06670 -0.03319 0.03491 0.09268 157 3S -2.28078 1.18091 1.50869 -0.66351 0.81642 158 3PX 0.10216 0.17992 -0.12666 0.64159 0.05852 159 3PY -0.99145 -0.15803 -0.15668 -0.36173 -0.00302 160 3PZ -0.85819 0.52091 1.24457 -0.56372 0.17280 161 4XX 0.19914 0.24805 0.04296 0.12030 0.35865 162 4YY -0.22858 -0.14629 -0.06381 -0.52342 -0.12928 163 4ZZ -0.10244 -0.12224 0.18352 0.44673 -0.28028 164 4XY 0.40044 -0.14075 0.10087 0.13081 -0.09041 165 4XZ 0.10343 0.24042 0.05666 0.03025 0.16212 166 4YZ -0.16305 -0.18919 -0.20822 0.31788 -0.01654 167 19 H 1S -0.09778 0.09881 -0.06093 0.32246 0.06357 168 2S 0.28711 0.07252 -0.25660 0.06074 -0.08854 169 20 H 1S 0.00000 -0.10016 0.00000 0.00000 0.00596 170 2S 0.00000 0.03124 0.00000 0.00000 0.03518 171 21 H 1S 0.00000 0.06607 0.00000 0.00000 0.04068 172 2S 0.00000 -0.03820 0.00000 0.00000 -0.11971 173 22 H 1S 0.09778 0.09880 0.06093 -0.32246 0.06356 174 2S -0.28711 0.07252 0.25660 -0.06074 -0.08854 175 23 O 1S 0.02834 0.02100 0.02003 0.00027 0.01998 176 2S -0.00255 0.32618 0.26996 -0.10532 0.21311 177 2PX -0.04825 0.03733 0.02696 -0.03585 -0.01117 178 2PY -0.05725 0.00829 -0.00897 -0.00247 0.02242 179 2PZ -0.02290 -0.00178 -0.00539 0.01262 -0.02173 180 3S -0.05211 -1.12235 -1.06941 0.43833 -0.80446 181 3PX 0.31725 -0.25633 -0.42180 0.31668 -0.04539 182 3PY 0.00240 -0.31036 -0.11373 -0.03849 -0.36678 183 3PZ 0.04188 -0.03354 -0.01276 -0.12437 0.10368 184 4XX -0.05711 0.01363 -0.21402 0.18277 0.08209 185 4YY 0.04275 -0.03460 0.09964 -0.10108 -0.07111 186 4ZZ 0.13573 0.13429 0.20933 -0.10975 0.06503 187 4XY 0.35967 -0.01182 0.08342 -0.03808 -0.04926 188 4XZ 0.33054 0.07088 -0.00450 0.03072 0.25947 189 4YZ -0.07860 0.02158 -0.05594 -0.12911 0.03582 171 172 173 174 175 V V V V V Eigenvalues -- 2.74316 2.81970 2.84354 2.87859 2.88833 1 1 C 1S -0.05192 -0.00116 -0.05905 -0.00736 -0.05888 2 2S -0.34747 -0.14950 -1.09693 -0.22789 -0.79420 3 2PX -0.01313 0.04837 -0.19184 0.01522 0.04614 4 2PY -0.02747 -0.02900 -0.12046 -0.01998 -0.06413 5 2PZ -0.17533 0.00963 -0.05314 0.18528 0.00009 6 3S 1.42103 0.36780 3.82505 0.70023 3.40222 7 3PX 0.05878 0.05939 -0.99557 0.03132 0.10745 8 3PY 0.52888 0.11998 1.94243 0.50396 1.40605 9 3PZ -0.48045 -0.05383 0.06555 1.03003 0.12736 10 4XX 0.39585 0.04118 0.06319 -0.24354 0.20131 11 4YY -0.22616 0.04696 0.19070 0.19292 -0.02821 12 4ZZ -0.14385 -0.02090 0.07043 0.16851 0.00669 13 4XY 0.08177 0.09157 -0.25558 0.00236 0.18735 14 4XZ 0.09167 -0.09820 0.37327 -0.10384 -0.32466 15 4YZ -0.10860 -0.00395 0.05748 0.43193 0.07625 16 2 C 1S -0.06642 -0.00213 0.01666 0.00923 0.00819 17 2S -0.19999 -0.04758 -0.04747 0.26276 -0.14021 18 2PX -0.00919 -0.00149 -0.01639 -0.01082 -0.03174 19 2PY 0.40144 -0.01082 0.07681 0.56546 -0.01280 20 2PZ 0.04875 0.00450 0.12587 0.13763 0.08244 21 3S 2.37428 -0.01041 -1.76954 -0.21673 -1.07669 22 3PX -0.02351 -0.01891 -0.01349 -0.08625 -0.22542 23 3PY 1.14291 0.02959 -0.29868 0.93920 -0.01948 24 3PZ -0.61043 -0.00421 0.99309 0.99692 0.67910 25 4XX -0.50709 0.02070 0.11107 -0.04391 0.09637 26 4YY 0.63334 0.00663 0.11750 0.89889 -0.03018 27 4ZZ -0.05229 -0.01622 -0.14110 -0.70395 -0.01226 28 4XY 0.02623 -0.01367 0.01714 -0.01137 -0.12159 29 4XZ 0.04288 0.01927 0.11017 0.04668 0.06406 30 4YZ -0.10040 0.02370 0.24379 -0.02383 -0.13111 31 3 C 1S 0.06642 -0.00213 -0.01666 -0.00923 -0.00819 32 2S 0.20000 -0.04758 0.04747 -0.26276 0.14020 33 2PX 0.00919 -0.00149 0.01639 0.01082 0.03174 34 2PY 0.40145 0.01082 0.07684 0.56549 -0.01278 35 2PZ -0.04865 0.00451 -0.12585 -0.13751 -0.08244 36 3S -2.37428 -0.01039 1.76954 0.21673 1.07669 37 3PX 0.02351 -0.01891 0.01349 0.08625 0.22542 38 3PY 1.14278 -0.02960 -0.29845 0.93942 -0.01932 39 3PZ 0.61069 -0.00423 -0.99316 -0.99671 -0.67911 40 4XX 0.50709 0.02069 -0.11107 0.04391 -0.09637 41 4YY -0.63330 0.00664 -0.11760 -0.89888 0.03023 42 4ZZ 0.05225 -0.01623 0.14119 0.70394 0.01221 43 4XY 0.02624 0.01367 0.01717 -0.01136 -0.12157 44 4XZ -0.04288 0.01928 -0.11016 -0.04668 -0.06409 45 4YZ -0.10058 -0.02369 0.24373 -0.02425 -0.13111 46 4 C 1S 0.05192 -0.00116 0.05905 0.00736 0.05888 47 2S 0.34747 -0.14949 1.09693 0.22789 0.79420 48 2PX 0.01313 0.04837 0.19184 -0.01522 -0.04614 49 2PY -0.02751 0.02899 -0.12047 -0.01994 -0.06413 50 2PZ 0.17533 0.00964 0.05311 -0.18528 -0.00011 51 3S -1.42103 0.36777 -3.82505 -0.70023 -3.40222 52 3PX -0.05878 0.05940 0.99557 -0.03132 -0.10745 53 3PY 0.52877 -0.11995 1.94245 0.50419 1.40607 54 3PZ 0.48057 -0.05386 -0.06511 -1.02992 -0.12704 55 4XX -0.39585 0.04118 -0.06319 0.24354 -0.20131 56 4YY 0.22620 0.04695 -0.19073 -0.19309 0.02818 57 4ZZ 0.14381 -0.02090 -0.07041 -0.16833 -0.00666 58 4XY 0.08179 -0.09155 -0.25550 0.00234 0.18728 59 4XZ -0.09166 -0.09822 -0.37333 0.10384 0.32470 60 4YZ -0.10857 0.00397 0.05745 0.43192 0.07626 61 5 C 1S -0.01061 0.01507 -0.00801 0.00085 -0.03114 62 2S -0.22949 0.05186 -0.06203 0.07128 -0.12650 63 2PX -0.07792 0.02390 -0.04067 0.00870 -0.14539 64 2PY 0.12687 -0.01582 -0.05032 -0.03454 0.08876 65 2PZ 0.04258 -0.02015 0.02745 0.00680 0.09646 66 3S 0.94926 -0.28825 1.22510 0.00039 1.56406 67 3PX -0.47642 0.17728 -0.07996 0.18848 -0.67597 68 3PY 0.22082 -0.01591 -0.65924 -0.22092 -0.01379 69 3PZ 0.25049 -0.02936 -0.10942 0.02434 0.21745 70 4XX 0.17794 -0.05357 -0.20457 -0.13773 0.16186 71 4YY -0.38692 0.04343 0.13311 0.07021 -0.24833 72 4ZZ 0.26567 0.03595 0.08268 0.02505 0.05624 73 4XY -0.10367 0.02644 0.19438 0.08586 -0.15220 74 4XZ -0.22625 0.06725 0.10343 0.04717 -0.23608 75 4YZ 0.02619 0.00635 -0.13296 -0.04279 0.02097 76 6 C 1S 0.01061 0.01507 0.00801 -0.00085 0.03114 77 2S 0.22949 0.05186 0.06203 -0.07128 0.12650 78 2PX 0.07792 0.02390 0.04067 -0.00870 0.14539 79 2PY 0.12688 0.01582 -0.05032 -0.03453 0.08878 80 2PZ -0.04255 -0.02015 -0.02747 -0.00681 -0.09644 81 3S -0.94926 -0.28826 -1.22510 -0.00039 -1.56406 82 3PX 0.47642 0.17728 0.07996 -0.18848 0.67598 83 3PY 0.22088 0.01591 -0.65926 -0.22091 -0.01374 84 3PZ -0.25044 -0.02935 0.10927 -0.02439 -0.21745 85 4XX -0.17794 -0.05356 0.20457 0.13773 -0.16186 86 4YY 0.38691 0.04343 -0.13306 -0.07019 0.24833 87 4ZZ -0.26566 0.03595 -0.08273 -0.02507 -0.05623 88 4XY -0.10372 -0.02645 0.19440 0.08588 -0.15225 89 4XZ 0.22623 0.06725 -0.10338 -0.04716 0.23605 90 4YZ 0.02637 -0.00635 -0.13297 -0.04281 0.02105 91 7 H 1S 0.08173 -0.03919 -0.05966 -0.04566 -0.02137 92 2S 0.14775 0.05744 0.41790 0.20892 0.20679 93 8 H 1S -0.11978 0.02768 0.11668 0.10161 -0.04896 94 2S 0.29833 -0.00798 -0.26159 -0.11126 -0.09552 95 9 H 1S 0.11978 0.02768 -0.11668 -0.10161 0.04896 96 2S -0.29833 -0.00798 0.26159 0.11126 0.09552 97 10 H 1S -0.08173 -0.03919 0.05966 0.04566 0.02137 98 2S -0.14775 0.05744 -0.41790 -0.20892 -0.20679 99 11 H 1S -0.13982 0.02598 -0.15460 -0.02010 -0.11315 100 2S 0.02481 -0.00975 -0.01381 0.00927 -0.03792 101 12 H 1S 0.00963 -0.01253 0.03803 0.00379 -0.02691 102 2S 0.08114 -0.01775 0.04360 0.00308 0.03641 103 13 H 1S 0.13982 0.02598 0.15460 0.02010 0.11315 104 2S -0.02481 -0.00975 0.01381 -0.00927 0.03792 105 14 H 1S -0.00963 -0.01253 -0.03803 -0.00379 0.02691 106 2S -0.08114 -0.01775 -0.04360 -0.00308 -0.03641 107 15 C 1S -0.01857 0.01470 -0.08629 0.00395 -0.06686 108 2S -0.26980 0.00958 -0.65838 0.09823 -0.73325 109 2PX 0.14167 0.16289 0.08892 -0.09899 -0.07648 110 2PY 0.02688 -0.10325 0.01432 -0.01268 -0.14206 111 2PZ -0.02656 -0.01150 0.05915 0.02246 -0.07718 112 3S 1.12973 -0.44529 4.62285 0.00321 4.09075 113 3PX 0.23105 0.23674 0.30675 -0.45308 -0.29983 114 3PY -0.02639 -0.06144 -0.83203 -0.25016 -1.31578 115 3PZ 0.80097 -0.18109 1.60900 -0.11821 1.48438 116 4XX 0.02010 -0.09181 0.27454 -0.08874 -0.14093 117 4YY -0.14457 -0.04666 -0.19766 0.07917 0.43253 118 4ZZ 0.16186 0.14011 -0.03530 0.00225 -0.10827 119 4XY 0.30732 0.25611 0.21694 -0.19099 -0.17588 120 4XZ 0.16672 0.11034 0.21107 -0.19721 -0.25760 121 4YZ 0.07690 -0.06427 -0.09841 -0.05513 -0.04770 122 16 O 1S -0.00513 -0.05269 0.01953 -0.00460 0.03202 123 2S -0.02929 -0.46868 0.56855 -0.02060 0.62348 124 2PX 0.01675 0.02179 0.01555 -0.00615 0.01770 125 2PY 0.01216 -0.04496 -0.03250 -0.00211 0.01270 126 2PZ -0.00153 0.00027 0.00657 -0.00163 0.02712 127 3S -0.06370 1.77111 -1.89341 0.04838 -2.19763 128 3PX -0.08630 -0.04446 -0.23278 -0.21057 -0.34104 129 3PY -0.07139 -0.47818 0.73618 -0.09970 0.67104 130 3PZ -0.08288 0.19041 -0.22449 0.16669 -0.28766 131 4XX 0.07903 0.20854 0.18553 -0.16232 -0.08891 132 4YY -0.04977 -0.29123 -0.33744 0.13754 -0.18804 133 4ZZ -0.02949 -0.13638 0.10571 -0.00588 0.29295 134 4XY 0.05429 0.37486 -0.07000 0.09519 -0.26952 135 4XZ -0.18183 -0.47367 0.12691 0.02478 0.03965 136 4YZ -0.06050 -0.32647 0.20730 -0.05196 0.31609 137 17 C 1S 0.00000 0.06243 0.00000 0.00000 0.00000 138 2S 0.00000 -0.26078 0.00000 0.00000 0.00000 139 2PX 0.00000 -0.24347 0.00000 0.00000 0.00000 140 2PY -0.10926 -0.00002 0.55065 -0.13778 0.62513 141 2PZ -0.00001 0.24014 0.00006 -0.00002 0.00007 142 3S 0.00000 -1.65339 0.00001 0.00000 -0.00001 143 3PX 0.00000 -0.17252 0.00000 0.00000 0.00000 144 3PY -0.03422 -0.00002 0.42675 -0.22508 0.47169 145 3PZ 0.00000 0.17973 0.00005 -0.00003 0.00005 146 4XX 0.00000 0.50993 0.00000 0.00000 0.00000 147 4YY -0.00001 -0.86125 0.00006 -0.00002 0.00008 148 4ZZ 0.00001 0.46029 -0.00006 0.00002 -0.00008 149 4XY -0.00523 0.00000 0.50862 -0.16652 0.44795 150 4XZ 0.00000 -0.01338 0.00006 -0.00002 0.00005 151 4YZ 0.06008 -0.00017 -0.28499 0.11254 -0.41425 152 18 C 1S 0.01857 0.01470 0.08629 -0.00395 0.06686 153 2S 0.26979 0.00958 0.65838 -0.09823 0.73325 154 2PX -0.14167 0.16289 -0.08892 0.09899 0.07648 155 2PY 0.02687 0.10325 0.01433 -0.01267 -0.14208 156 2PZ 0.02657 -0.01148 -0.05914 -0.02247 0.07715 157 3S -1.12973 -0.44533 -4.62285 -0.00321 -4.09075 158 3PX -0.23105 0.23674 -0.30676 0.45308 0.29983 159 3PY -0.02621 0.06148 -0.83167 -0.25019 -1.31544 160 3PZ -0.80098 -0.18110 -1.60919 0.11815 -1.48468 161 4XX -0.02010 -0.09181 -0.27454 0.08875 0.14093 162 4YY 0.14454 -0.04668 0.19770 -0.07915 -0.43251 163 4ZZ -0.16183 0.14013 0.03526 -0.00227 0.10826 164 4XY 0.30736 -0.25613 0.21699 -0.19103 -0.17594 165 4XZ -0.16665 0.11028 -0.21102 0.19716 0.25756 166 4YZ 0.07698 0.06422 -0.09837 -0.05515 -0.04784 167 19 H 1S 0.01333 -0.04454 -0.07686 -0.03215 -0.01071 168 2S 0.18544 0.01532 0.18795 -0.03282 0.28692 169 20 H 1S 0.00000 -0.06194 0.00000 0.00000 0.00000 170 2S 0.00000 0.22819 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 -0.05435 0.00000 0.00000 0.00000 172 2S 0.00000 0.23924 0.00000 0.00000 0.00000 173 22 H 1S -0.01333 -0.04454 0.07686 0.03215 0.01071 174 2S -0.18544 0.01532 -0.18795 0.03282 -0.28692 175 23 O 1S 0.00513 -0.05269 -0.01953 0.00460 -0.03202 176 2S 0.02929 -0.46869 -0.56855 0.02060 -0.62349 177 2PX -0.01675 0.02179 -0.01555 0.00615 -0.01770 178 2PY 0.01216 0.04496 -0.03250 -0.00211 0.01270 179 2PZ 0.00153 0.00028 -0.00658 0.00163 -0.02712 180 3S 0.06369 1.77113 1.89340 -0.04838 2.19764 181 3PX 0.08630 -0.04446 0.23279 0.21057 0.34104 182 3PY -0.07141 0.47814 0.73612 -0.09966 0.67098 183 3PZ 0.08286 0.19052 0.22465 -0.16671 0.28781 184 4XX -0.07903 0.20854 -0.18553 0.16232 0.08891 185 4YY 0.04980 -0.29135 0.33736 -0.13751 0.18791 186 4ZZ 0.02947 -0.13625 -0.10562 0.00586 -0.29283 187 4XY 0.05425 -0.37475 -0.06997 0.09519 -0.26952 188 4XZ 0.18184 -0.47376 -0.12692 -0.02476 -0.03971 189 4YZ -0.06049 0.32643 0.20742 -0.05200 0.31622 176 177 178 179 180 V V V V V Eigenvalues -- 2.93728 2.97039 3.14582 4.02867 4.18226 1 1 C 1S -0.00728 0.04249 -0.06413 -0.04908 -0.15475 2 2S -0.13786 0.08265 -1.05917 0.26778 0.77940 3 2PX 0.01887 0.05548 -0.06630 -0.02906 0.02054 4 2PY -0.03458 -0.04486 -0.11811 -0.01153 -0.00887 5 2PZ 0.02099 -0.20130 -0.04505 -0.03319 0.01205 6 3S 0.59087 -1.29838 3.93800 0.30301 0.56225 7 3PX 0.09266 0.19335 -0.53071 0.10196 -0.01499 8 3PY 0.24181 -0.52152 1.85056 0.06905 0.16774 9 3PZ -0.19865 -0.58037 -0.30717 -0.10438 -0.02487 10 4XX -0.00153 0.20748 0.20889 -0.12198 -0.46323 11 4YY -0.02837 0.35583 0.02767 -0.20111 -0.64355 12 4ZZ 0.06009 -0.52025 0.11368 -0.17381 -0.45790 13 4XY 0.08827 0.08040 -0.01980 0.02856 0.01762 14 4XZ -0.11259 -0.04650 -0.01198 -0.00004 -0.02174 15 4YZ -0.03760 -0.12399 -0.09843 -0.03717 -0.00027 16 2 C 1S -0.00600 -0.03737 0.01068 0.04077 -0.16176 17 2S 0.00134 -0.05803 -0.22841 -0.39012 1.15671 18 2PX -0.02231 0.00037 -0.02480 -0.00255 0.00990 19 2PY 0.02468 -0.01553 -0.06122 -0.05009 0.06184 20 2PZ 0.01654 -0.03294 0.08450 -0.00556 -0.01000 21 3S 0.04401 1.42073 -1.30957 -0.05857 0.25838 22 3PX -0.01225 0.06618 -0.09237 -0.06044 -0.01918 23 3PY -0.06070 -0.00210 -0.35767 0.06531 -0.10726 24 3PZ -0.00094 -1.09513 0.61212 -0.06716 0.14136 25 4XX 0.01599 -0.16006 0.12126 0.18076 -0.64816 26 4YY -0.04880 0.00771 -0.10700 0.19091 -0.62414 27 4ZZ -0.00054 0.09004 0.09344 0.19970 -0.63636 28 4XY -0.00294 -0.07643 -0.03782 -0.00624 -0.00460 29 4XZ 0.03791 -0.03674 0.06468 0.04431 0.00244 30 4YZ -0.00256 0.82988 -0.05905 0.02091 0.04124 31 3 C 1S -0.00600 0.03737 -0.01068 0.04077 -0.16176 32 2S 0.00134 0.05803 0.22841 -0.39013 1.15671 33 2PX -0.02231 -0.00037 0.02480 -0.00255 0.00990 34 2PY -0.02468 -0.01553 -0.06120 0.05009 -0.06184 35 2PZ 0.01653 0.03294 -0.08451 -0.00555 -0.01001 36 3S 0.04401 -1.42073 1.30957 -0.05857 0.25838 37 3PX -0.01225 -0.06618 0.09237 -0.06044 -0.01918 38 3PY 0.06070 -0.00235 -0.35753 -0.06530 0.10723 39 3PZ -0.00093 1.09513 -0.61220 -0.06717 0.14139 40 4XX 0.01599 0.16006 -0.12126 0.18076 -0.64816 41 4YY -0.04880 -0.00804 0.10703 0.19092 -0.62413 42 4ZZ -0.00054 -0.08971 -0.09347 0.19970 -0.63637 43 4XY 0.00293 -0.07644 -0.03781 0.00623 0.00460 44 4XZ 0.03791 0.03672 -0.06469 0.04431 0.00244 45 4YZ 0.00255 0.82990 -0.05900 -0.02092 -0.04123 46 4 C 1S -0.00728 -0.04249 0.06413 -0.04908 -0.15475 47 2S -0.13786 -0.08265 1.05917 0.26778 0.77940 48 2PX 0.01887 -0.05548 0.06630 -0.02906 0.02054 49 2PY 0.03458 -0.04490 -0.11812 0.01154 0.00886 50 2PZ 0.02100 0.20129 0.04502 -0.03319 0.01205 51 3S 0.59087 1.29838 -3.93800 0.30300 0.56224 52 3PX 0.09265 -0.19335 0.53071 0.10196 -0.01499 53 3PY -0.24177 -0.52166 1.85049 -0.06902 -0.16773 54 3PZ -0.19871 0.58026 0.30759 -0.10439 -0.02491 55 4XX -0.00153 -0.20748 -0.20889 -0.12198 -0.46323 56 4YY -0.02838 -0.35578 -0.02763 -0.20112 -0.64355 57 4ZZ 0.06011 0.52020 -0.11372 -0.17380 -0.45790 58 4XY -0.08825 0.08039 -0.01980 -0.02856 -0.01762 59 4XZ -0.11261 0.04652 0.01198 -0.00005 -0.02174 60 4YZ 0.03757 -0.12422 -0.09841 0.03717 0.00022 61 5 C 1S 0.02523 -0.00520 -0.03798 -0.09290 -0.21267 62 2S 0.09060 -0.01113 -0.16364 0.71505 1.26042 63 2PX 0.02773 0.00023 -0.11094 -0.01142 0.02164 64 2PY -0.03269 0.01101 0.04428 -0.02596 -0.01746 65 2PZ -0.02873 0.00256 0.08578 -0.01726 0.00205 66 3S -0.50440 -0.15620 1.93675 0.04139 0.62339 67 3PX 0.33358 -0.16495 -0.79171 0.22252 0.03860 68 3PY -0.00286 0.22722 -0.40739 0.00999 0.05545 69 3PZ 0.00238 0.06477 -0.08144 0.02267 -0.06763 70 4XX -0.09654 0.03833 0.08865 -0.42932 -0.82318 71 4YY 0.06628 -0.10605 -0.16437 -0.33730 -0.72623 72 4ZZ 0.08830 0.04801 0.01324 -0.38989 -0.84234 73 4XY 0.02827 0.02803 -0.00787 0.00360 -0.04100 74 4XZ 0.04038 -0.12775 -0.07728 0.00327 -0.01994 75 4YZ 0.02281 0.00297 -0.05412 0.01943 0.01130 76 6 C 1S 0.02523 0.00520 0.03798 -0.09290 -0.21267 77 2S 0.09060 0.01113 0.16364 0.71505 1.26042 78 2PX 0.02773 -0.00023 0.11094 -0.01142 0.02164 79 2PY 0.03270 0.01101 0.04430 0.02597 0.01746 80 2PZ -0.02872 -0.00256 -0.08577 -0.01725 0.00205 81 3S -0.50440 0.15620 -1.93675 0.04139 0.62339 82 3PX 0.33358 0.16495 0.79170 0.22252 0.03861 83 3PY 0.00286 0.22723 -0.40741 -0.00999 -0.05544 84 3PZ 0.00238 -0.06472 0.08135 0.02267 -0.06764 85 4XX -0.09654 -0.03832 -0.08865 -0.42932 -0.82318 86 4YY 0.06629 0.10605 0.16439 -0.33730 -0.72622 87 4ZZ 0.08829 -0.04801 -0.01326 -0.38990 -0.84235 88 4XY -0.02828 0.02800 -0.00789 -0.00360 0.04100 89 4XZ 0.04038 0.12775 0.07728 0.00327 -0.01993 90 4YZ -0.02282 0.00301 -0.05407 -0.01941 -0.01127 91 7 H 1S 0.01733 -0.14762 0.00022 0.02835 0.11248 92 2S 0.07224 0.03761 0.40040 0.00094 -0.10932 93 8 H 1S -0.00393 0.32509 -0.04177 -0.01295 0.07227 94 2S -0.01187 0.07054 -0.13540 0.08116 -0.20301 95 9 H 1S -0.00393 -0.32509 0.04177 -0.01295 0.07227 96 2S -0.01187 -0.07054 0.13540 0.08116 -0.20301 97 10 H 1S 0.01733 0.14762 -0.00022 0.02835 0.11248 98 2S 0.07224 -0.03761 -0.40040 0.00094 -0.10932 99 11 H 1S 0.04047 -0.01360 -0.18522 0.07809 0.07101 100 2S 0.00341 0.06083 -0.03996 -0.08882 -0.21073 101 12 H 1S -0.00125 -0.02759 0.00096 0.03549 0.09796 102 2S -0.06843 -0.01433 -0.06623 -0.15384 -0.19976 103 13 H 1S 0.04047 0.01360 0.18522 0.07809 0.07101 104 2S 0.00341 -0.06083 0.03996 -0.08882 -0.21073 105 14 H 1S -0.00125 0.02759 -0.00096 0.03549 0.09796 106 2S -0.06843 0.01433 0.06623 -0.15384 -0.19976 107 15 C 1S 0.05454 0.01427 -0.10418 -0.04910 -0.11095 108 2S -0.13139 0.11770 -0.47549 0.45799 0.68056 109 2PX 0.38456 -0.03780 -0.33462 0.05574 0.02689 110 2PY -0.11891 -0.00204 0.17040 -0.05229 -0.00521 111 2PZ -0.11263 -0.02460 0.12749 -0.02193 -0.01051 112 3S -1.40026 -0.85692 5.27368 -0.88608 0.33926 113 3PX 0.69282 -0.04885 -0.79643 0.51898 -0.23929 114 3PY -0.25002 0.45931 -0.35274 -0.09603 0.02646 115 3PZ -0.44362 0.00944 2.01411 -0.22481 0.03258 116 4XX -0.40866 -0.08365 0.64506 -0.25572 -0.47356 117 4YY 0.23228 -0.00252 -0.40021 -0.16650 -0.37864 118 4ZZ 0.23771 0.08806 -0.17595 -0.17774 -0.44066 119 4XY 0.23902 -0.23616 -0.18558 -0.04602 0.06585 120 4XZ 0.39537 -0.00672 -0.26579 0.06223 0.01871 121 4YZ -0.09779 0.05104 0.07599 0.01628 0.02289 122 16 O 1S -0.00925 0.00505 -0.01581 -0.36599 0.08711 123 2S -0.19303 -0.05570 0.61130 -0.39869 0.08844 124 2PX -0.05784 0.01112 0.03065 -0.05767 0.05123 125 2PY -0.05001 0.02629 0.02000 0.11147 -0.02813 126 2PZ 0.02175 -0.00574 -0.00472 -0.00218 -0.01154 127 3S 0.56840 0.11741 -1.85967 4.55143 -1.02933 128 3PX 1.35450 -0.10903 -1.72753 0.32613 -0.04968 129 3PY 0.37056 -0.21760 0.03388 -0.87296 0.16696 130 3PZ -0.60743 0.05311 0.57780 0.03553 -0.01025 131 4XX 0.58608 -0.12614 -0.69826 -1.08020 0.32583 132 4YY -0.42532 0.15471 0.25133 -1.11997 0.24856 133 4ZZ -0.11992 0.03935 0.03097 -1.26171 0.30789 134 4XY -0.57968 -0.06583 0.44634 0.01872 -0.05895 135 4XZ -0.19947 -0.01071 0.20959 -0.08323 -0.02877 136 4YZ 0.31598 -0.00450 -0.23469 -0.08942 0.03579 137 17 C 1S -0.05896 0.00000 0.00000 -0.11557 0.09173 138 2S 0.09366 0.00000 0.00000 0.92834 -0.49119 139 2PX 0.24877 0.00000 0.00000 -0.12780 0.06089 140 2PY 0.00003 -0.09006 -0.25957 -0.00001 0.00000 141 2PZ -0.24975 -0.00001 -0.00003 0.08127 -0.02342 142 3S 1.94919 0.00000 0.00000 -1.94062 0.04125 143 3PX 0.41656 0.00000 0.00000 -0.58746 -0.03573 144 3PY 0.00004 -0.09992 -0.77046 -0.00006 0.00001 145 3PZ -0.36779 -0.00001 -0.00009 0.56861 -0.11485 146 4XX -0.17825 0.00000 0.00000 -0.54008 0.35234 147 4YY 0.34450 -0.00001 -0.00005 -0.36540 0.31144 148 4ZZ -0.09850 0.00001 0.00005 -0.51924 0.35172 149 4XY 0.00002 -0.10941 -0.26771 -0.00001 0.00000 150 4XZ -0.20497 -0.00001 -0.00003 0.04963 0.01454 151 4YZ 0.00006 0.02796 0.26388 0.00002 -0.00001 152 18 C 1S 0.05454 -0.01427 0.10418 -0.04910 -0.11095 153 2S -0.13139 -0.11770 0.47549 0.45799 0.68057 154 2PX 0.38456 0.03779 0.33462 0.05574 0.02689 155 2PY 0.11893 -0.00205 0.17043 0.05229 0.00521 156 2PZ -0.11260 0.02460 -0.12746 -0.02192 -0.01051 157 3S -1.40026 0.85692 -5.27368 -0.88608 0.33925 158 3PX 0.69282 0.04885 0.79642 0.51898 -0.23928 159 3PY 0.25012 0.45931 -0.35228 0.09608 -0.02647 160 3PZ -0.44357 -0.00933 -2.01420 -0.22479 0.03257 161 4XX -0.40866 0.08365 -0.64506 -0.25572 -0.47356 162 4YY 0.23225 0.00250 0.40018 -0.16649 -0.37863 163 4ZZ 0.23774 -0.08804 0.17597 -0.17775 -0.44067 164 4XY -0.23912 -0.23616 -0.18564 0.04600 -0.06585 165 4XZ 0.39532 0.00666 0.26575 0.06224 0.01869 166 4YZ 0.09779 0.05106 0.07605 -0.01628 -0.02287 167 19 H 1S -0.04754 0.03131 0.01598 0.05834 0.05027 168 2S 0.01959 0.05850 0.15436 0.01687 -0.08442 169 20 H 1S -0.09699 0.00000 0.00000 0.22329 -0.03547 170 2S -0.08690 0.00000 0.00000 -0.08551 0.06939 171 21 H 1S -0.01817 0.00000 0.00000 0.21014 -0.07841 172 2S -0.09305 0.00000 0.00000 0.01563 0.00697 173 22 H 1S -0.04754 -0.03131 -0.01598 0.05834 0.05027 174 2S 0.01959 -0.05850 -0.15436 0.01687 -0.08442 175 23 O 1S -0.00925 -0.00505 0.01581 -0.36599 0.08711 176 2S -0.19303 0.05570 -0.61130 -0.39869 0.08844 177 2PX -0.05784 -0.01112 -0.03065 -0.05767 0.05123 178 2PY 0.05001 0.02629 0.02000 -0.11147 0.02813 179 2PZ 0.02176 0.00575 0.00473 -0.00221 -0.01153 180 3S 0.56840 -0.11742 1.85967 4.55142 -1.02931 181 3PX 1.35450 0.10903 1.72753 0.32612 -0.04967 182 3PY -0.37042 -0.21759 0.03401 0.87295 -0.16695 183 3PZ -0.60752 -0.05316 -0.57779 0.03572 -0.01029 184 4XX 0.58608 0.12614 0.69825 -1.08020 0.32583 185 4YY -0.42520 -0.15471 -0.25124 -1.12000 0.24857 186 4ZZ -0.12004 -0.03935 -0.03106 -1.26167 0.30788 187 4XY 0.57973 -0.06583 0.44639 -0.01870 0.05896 188 4XZ -0.19934 0.01070 -0.20949 -0.08324 -0.02875 189 4YZ -0.31606 -0.00453 -0.23474 0.08945 -0.03580 181 182 183 184 185 V V V V V Eigenvalues -- 4.20413 4.27530 4.29375 4.41846 4.42206 1 1 C 1S -0.08138 -0.00238 -0.07315 0.09690 0.12913 2 2S -0.48341 -0.10967 0.46200 -0.52158 -0.03024 3 2PX -0.10211 -0.02040 -0.06606 -0.01530 -0.02471 4 2PY -0.04386 0.00054 -0.00756 0.01896 0.08226 5 2PZ -0.01215 0.03046 -0.00257 0.02634 -0.02771 6 3S 2.87901 0.17132 0.27422 -0.60435 -1.21381 7 3PX -0.30024 0.02752 0.26387 0.06574 -0.02448 8 3PY 1.43489 0.11843 -0.07040 -0.11772 -0.80176 9 3PZ 0.03625 -0.00479 -0.12057 -0.20779 0.00966 10 4XX 0.05960 0.00157 -0.29674 0.33828 0.33725 11 4YY -0.06946 0.01658 -0.30746 0.37928 0.30438 12 4ZZ -0.02890 0.10305 -0.26923 0.43776 0.20315 13 4XY -0.03981 -0.02894 -0.05895 0.01853 -0.01362 14 4XZ 0.01134 0.01717 0.10929 -0.01232 0.02764 15 4YZ 0.01012 0.05078 -0.02400 0.04597 -0.05346 16 2 C 1S -0.06589 -0.20703 -0.00594 -0.23704 0.27306 17 2S 0.44276 1.18387 0.00774 1.11995 -1.48894 18 2PX -0.04205 0.00082 -0.00343 0.01453 -0.00378 19 2PY -0.07857 0.03665 -0.01104 -0.00094 0.23396 20 2PZ 0.04619 0.06962 -0.02079 0.11140 -0.09887 21 3S -0.95469 0.56902 0.07190 1.09708 -1.25360 22 3PX -0.03655 -0.01418 0.02179 -0.05113 0.02483 23 3PY -0.21239 0.05989 -0.01683 0.10420 -0.31797 24 3PZ 0.77196 -0.11266 -0.02682 -0.44371 -0.09335 25 4XX -0.20613 -0.77289 -0.01696 -0.87720 1.02854 26 4YY -0.37605 -0.72947 -0.01229 -0.77287 1.27691 27 4ZZ -0.31212 -0.82235 0.01034 -0.89517 1.04374 28 4XY 0.00995 0.00136 0.02270 -0.00268 0.01116 29 4XZ 0.04426 0.00254 -0.04760 0.03923 0.00024 30 4YZ -0.01068 0.00313 0.02865 -0.00094 -0.00581 31 3 C 1S 0.06589 -0.20704 -0.00594 -0.23701 -0.27308 32 2S -0.44275 1.18388 0.00774 1.11980 1.48905 33 2PX 0.04205 0.00082 -0.00343 0.01453 0.00378 34 2PY -0.07856 -0.03666 0.01105 0.00090 0.23394 35 2PZ -0.04621 0.06961 -0.02079 0.11139 0.09894 36 3S 0.95469 0.56901 0.07190 1.09695 1.25371 37 3PX 0.03655 -0.01419 0.02179 -0.05112 -0.02483 38 3PY -0.21221 -0.05986 0.01683 -0.10407 -0.31800 39 3PZ -0.77201 -0.11267 -0.02682 -0.44374 0.09323 40 4XX 0.20613 -0.77289 -0.01696 -0.87710 -1.02863 41 4YY 0.37605 -0.72947 -0.01228 -0.77274 -1.27698 42 4ZZ 0.31212 -0.82236 0.01033 -0.89507 -1.04383 43 4XY 0.00996 -0.00137 -0.02269 0.00267 0.01116 44 4XZ -0.04426 0.00254 -0.04761 0.03923 -0.00023 45 4YZ -0.01066 -0.00310 -0.02866 0.00097 -0.00587 46 4 C 1S 0.08138 -0.00238 -0.07315 0.09691 -0.12912 47 2S 0.48340 -0.10968 0.46200 -0.52158 0.03019 48 2PX 0.10211 -0.02040 -0.06606 -0.01531 0.02470 49 2PY -0.04386 -0.00055 0.00756 -0.01897 0.08225 50 2PZ 0.01214 0.03046 -0.00256 0.02633 0.02773 51 3S -2.87901 0.17134 0.27421 -0.60447 1.21375 52 3PX 0.30023 0.02752 0.26387 0.06574 0.02449 53 3PY 1.43490 -0.11844 0.07043 0.11784 -0.80174 54 3PZ -0.03593 -0.00482 -0.12056 -0.20777 -0.00986 55 4XX -0.05960 0.00157 -0.29674 0.33832 -0.33722 56 4YY 0.06946 0.01660 -0.30747 0.37933 -0.30432 57 4ZZ 0.02891 0.10302 -0.26922 0.43776 -0.20312 58 4XY -0.03981 0.02893 0.05892 -0.01853 -0.01361 59 4XZ -0.01135 0.01718 0.10931 -0.01232 -0.02764 60 4YZ 0.01013 -0.05080 0.02399 -0.04598 -0.05349 61 5 C 1S 0.02255 0.11874 0.22024 0.06609 -0.14780 62 2S -0.60201 -0.52238 -1.07972 -0.19887 0.91469 63 2PX -0.03095 -0.02143 -0.05904 -0.01320 0.05555 64 2PY -0.01274 -0.01115 0.00213 -0.01911 0.04295 65 2PZ 0.06570 0.02202 0.00719 0.03463 0.01034 66 3S 1.48172 -0.62160 -1.19921 -0.32995 0.30931 67 3PX -0.79201 0.11266 0.20835 0.06153 0.04784 68 3PY -0.49798 0.00951 -0.08977 0.00470 0.06155 69 3PZ -0.11083 -0.11646 0.03682 -0.16279 -0.39894 70 4XX 0.24685 0.42519 0.82011 0.20388 -0.57967 71 4YY 0.22040 0.38625 0.72654 0.20100 -0.65559 72 4ZZ 0.22037 0.42156 0.84957 0.19982 -0.58657 73 4XY 0.02342 -0.00528 -0.01788 0.02945 -0.03332 74 4XZ -0.04488 0.02779 -0.03271 0.05620 -0.01660 75 4YZ -0.02371 0.00669 0.01137 -0.00578 0.02602 76 6 C 1S -0.02255 0.11874 0.22024 0.06608 0.14780 77 2S 0.60200 -0.52239 -1.07972 -0.19878 -0.91471 78 2PX 0.03095 -0.02143 -0.05904 -0.01319 -0.05555 79 2PY -0.01272 0.01115 -0.00213 0.01910 0.04295 80 2PZ -0.06570 0.02203 0.00719 0.03464 -0.01033 81 3S -1.48173 -0.62159 -1.19921 -0.32993 -0.30934 82 3PX 0.79201 0.11265 0.20835 0.06153 -0.04783 83 3PY -0.49800 -0.00948 0.08977 -0.00466 0.06146 84 3PZ 0.11071 -0.11646 0.03684 -0.16284 0.39893 85 4XX -0.24685 0.42520 0.82011 0.20383 0.57969 86 4YY -0.22039 0.38625 0.72654 0.20094 0.65560 87 4ZZ -0.22038 0.42156 0.84956 0.19977 0.58660 88 4XY 0.02341 0.00527 0.01788 -0.02946 -0.03332 89 4XZ 0.04489 0.02779 -0.03271 0.05619 0.01660 90 4YZ -0.02371 -0.00670 -0.01141 0.00577 0.02603 91 7 H 1S 0.02218 -0.00216 0.02694 -0.03098 -0.06431 92 2S 0.28896 0.04878 -0.09928 0.09857 -0.17116 93 8 H 1S 0.00686 0.10049 0.00506 0.11252 -0.10090 94 2S -0.23856 -0.11124 -0.00582 -0.04595 0.22552 95 9 H 1S -0.00686 0.10049 0.00506 0.11251 0.10091 96 2S 0.23856 -0.11124 -0.00582 -0.04593 -0.22552 97 10 H 1S -0.02218 -0.00216 0.02694 -0.03098 0.06430 98 2S -0.28896 0.04878 -0.09928 0.09856 0.17117 99 11 H 1S -0.16673 -0.02253 -0.04021 -0.00959 0.00331 100 2S 0.01338 0.05541 0.28651 -0.05595 -0.25705 101 12 H 1S 0.01622 -0.02178 -0.04729 -0.00750 -0.10840 102 2S -0.22316 0.11325 0.14387 0.09338 0.09145 103 13 H 1S 0.16673 -0.02253 -0.04021 -0.00959 -0.00331 104 2S -0.01338 0.05541 0.28651 -0.05597 0.25705 105 14 H 1S -0.01622 -0.02178 -0.04729 -0.00751 0.10840 106 2S 0.22316 0.11325 0.14387 0.09339 -0.09144 107 15 C 1S 0.05929 -0.00927 -0.26561 0.12465 -0.05868 108 2S -1.24977 0.25864 1.29723 -0.56469 0.42837 109 2PX -0.11884 0.01245 0.03220 0.00842 -0.04731 110 2PY -0.04354 -0.05275 0.00658 -0.03025 0.01556 111 2PZ 0.03295 0.02189 -0.05704 0.04514 -0.00340 112 3S 4.31432 -0.19595 0.89694 -0.87744 0.32624 113 3PX -1.35061 0.17456 0.20875 0.24789 -0.68850 114 3PY -0.64028 0.12456 -0.11637 -0.07139 0.13348 115 3PZ 1.76232 -0.30527 0.07518 -0.25132 -0.00259 116 4XX 0.65356 -0.12452 -1.02826 0.49755 -0.26335 117 4YY 0.50676 -0.06715 -0.86139 0.42890 -0.26120 118 4ZZ 0.42262 -0.08888 -1.01765 0.44426 -0.25676 119 4XY 0.03742 -0.01073 0.03774 -0.05054 0.06095 120 4XZ -0.07727 0.03156 0.03215 -0.03759 0.01063 121 4YZ -0.02997 -0.00699 0.00605 -0.02737 0.03220 122 16 O 1S 0.39621 -0.00461 -0.05517 -0.18466 0.16244 123 2S 0.71615 -0.16296 -0.07429 -0.25010 0.24484 124 2PX 0.08708 -0.03137 0.03839 -0.04230 0.07088 125 2PY -0.16095 -0.03953 0.01592 0.10127 -0.07879 126 2PZ 0.00461 0.02442 -0.02092 -0.01372 0.00489 127 3S -5.72124 0.35081 0.75132 2.67645 -2.08736 128 3PX -1.25062 0.08121 0.14674 0.22104 -0.29139 129 3PY 0.82585 -0.29783 -0.07832 -0.39413 0.27077 130 3PZ 0.22146 0.06319 -0.04781 0.06264 0.03588 131 4XX 1.01790 0.03653 -0.03512 -0.64861 0.53378 132 4YY 1.25846 0.20016 -0.28677 -0.66953 0.53008 133 4ZZ 1.42763 -0.03606 -0.16545 -0.63378 0.56745 134 4XY 0.17881 0.09767 -0.11145 -0.06003 0.01254 135 4XZ 0.18923 -0.07463 -0.06422 0.07979 0.02342 136 4YZ -0.02452 -0.13493 0.05393 0.03575 0.01499 137 17 C 1S 0.00000 -0.36145 0.16218 0.25189 0.00001 138 2S 0.00001 2.14693 -0.71078 -1.34490 -0.00007 139 2PX 0.00000 -0.11647 0.05186 0.06472 0.00000 140 2PY 0.06499 -0.00001 0.00000 0.00000 0.03516 141 2PZ 0.00001 0.12081 -0.02592 -0.00372 0.00000 142 3S 0.00000 1.26138 -1.21806 -2.30867 -0.00012 143 3PX 0.00000 -0.24018 -0.28323 -0.49464 -0.00003 144 3PY 0.36040 -0.00002 0.00000 -0.00003 0.20685 145 3PZ 0.00004 0.13968 0.02097 0.14455 0.00003 146 4XX 0.00000 -1.41255 0.53674 0.99046 0.00005 147 4YY -0.00003 -1.57824 0.66324 1.11524 0.00005 148 4ZZ 0.00002 -1.43757 0.59686 0.91520 0.00006 149 4XY -0.02763 -0.00001 0.00000 0.00000 -0.00609 150 4XZ 0.00000 0.08788 0.02095 -0.00169 0.00000 151 4YZ 0.12344 -0.00002 0.00001 0.00002 0.05356 152 18 C 1S -0.05929 -0.00927 -0.26561 0.12465 0.05869 153 2S 1.24977 0.25863 1.29723 -0.56465 -0.42842 154 2PX 0.11885 0.01245 0.03220 0.00842 0.04731 155 2PY -0.04353 0.05274 -0.00657 0.03024 0.01557 156 2PZ -0.03296 0.02190 -0.05705 0.04514 0.00341 157 3S -4.31432 -0.19593 0.89694 -0.87740 -0.32633 158 3PX 1.35061 0.17456 0.20875 0.24782 0.68853 159 3PY -0.63988 -0.12449 0.11635 0.07144 0.13348 160 3PZ -1.76247 -0.30529 0.07520 -0.25131 0.00260 161 4XX -0.65356 -0.12451 -1.02826 0.49753 0.26340 162 4YY -0.50674 -0.06715 -0.86139 0.42886 0.26123 163 4ZZ -0.42264 -0.08887 -1.01765 0.44425 0.25682 164 4XY 0.03740 0.01072 -0.03775 0.05054 0.06095 165 4XZ 0.07728 0.03156 0.03214 -0.03757 -0.01062 166 4YZ -0.03000 0.00699 -0.00601 0.02736 0.03220 167 19 H 1S -0.10134 -0.02149 0.11265 -0.03752 0.01631 168 2S 0.35889 -0.13317 -0.24138 0.06179 -0.09465 169 20 H 1S 0.00000 0.15105 0.00109 0.10740 0.00001 170 2S 0.00000 -0.45948 0.26555 0.26174 0.00001 171 21 H 1S 0.00000 0.08881 -0.02002 -0.02759 0.00000 172 2S 0.00000 -0.41993 0.11436 0.21455 0.00001 173 22 H 1S 0.10134 -0.02149 0.11265 -0.03752 -0.01631 174 2S -0.35889 -0.13317 -0.24138 0.06178 0.09466 175 23 O 1S -0.39621 -0.00461 -0.05517 -0.18465 -0.16246 176 2S -0.71616 -0.16296 -0.07429 -0.25007 -0.24487 177 2PX -0.08708 -0.03137 0.03839 -0.04229 -0.07089 178 2PY -0.16095 0.03953 -0.01592 -0.10125 -0.07879 179 2PZ -0.00465 0.02443 -0.02093 -0.01375 -0.00491 180 3S 5.72125 0.35078 0.75132 2.67623 2.08764 181 3PX 1.25062 0.08120 0.14674 0.22101 0.29141 182 3PY 0.82590 0.29781 0.07833 0.39408 0.27082 183 3PZ -0.22128 0.06326 -0.04779 0.06273 -0.03581 184 4XX -1.01791 0.03654 -0.03512 -0.64856 -0.53385 185 4YY -1.25845 0.20011 -0.28675 -0.66946 -0.53015 186 4ZZ -1.42764 -0.03600 -0.16547 -0.63374 -0.56751 187 4XY 0.17885 -0.09765 0.11147 0.06001 0.01255 188 4XZ -0.18919 -0.07465 -0.06419 0.07981 -0.02340 189 4YZ -0.02447 0.13500 -0.05396 -0.03576 0.01499 186 187 188 189 V V V V Eigenvalues -- 4.56475 4.57010 4.72382 4.98117 1 1 C 1S -0.30915 0.05049 0.19028 -0.44509 2 2S 1.55128 -0.13543 -0.55585 0.65448 3 2PX 0.01538 0.00793 -0.04578 -0.05519 4 2PY -0.07495 0.04092 0.11888 -0.23623 5 2PZ 0.00214 -0.03628 -0.07794 -0.03148 6 3S 2.46139 -0.62896 -1.87860 7.18169 7 3PX -0.16112 0.14502 -0.43385 -0.40902 8 3PY 0.20895 -0.44392 -0.87929 2.62703 9 3PZ 0.00728 -0.06629 0.06749 -0.05448 10 4XX -1.22141 0.07776 0.61178 -1.27065 11 4YY -1.15770 0.17156 0.61796 -1.27114 12 4ZZ -1.20538 0.23272 0.64427 -1.31442 13 4XY -0.00543 -0.05386 0.02024 -0.02174 14 4XZ -0.02178 0.07223 -0.09054 -0.02676 15 4YZ 0.02776 0.05599 0.05678 0.03283 16 2 C 1S -0.00126 -0.19725 -0.15026 -0.02130 17 2S -0.09605 0.74614 0.45328 -0.10885 18 2PX -0.00235 0.00010 -0.02109 -0.02233 19 2PY -0.03467 -0.12843 -0.07217 -0.02940 20 2PZ -0.00677 0.09214 0.07789 0.09742 21 3S -0.50416 2.76090 3.05752 -1.96730 22 3PX -0.00114 0.09973 0.03264 -0.10325 23 3PY 0.17971 0.95504 1.09649 -0.02670 24 3PZ 0.08896 -0.93587 -1.16360 1.15390 25 4XX 0.03184 -0.65713 -0.46388 -0.03831 26 4YY 0.01585 -0.84307 -0.61434 -0.05094 27 4ZZ 0.09235 -0.67790 -0.51802 0.03182 28 4XY -0.01785 0.02842 -0.03052 -0.02646 29 4XZ 0.00804 -0.02626 0.05179 0.02565 30 4YZ 0.09838 -0.05017 -0.09253 0.06862 31 3 C 1S -0.00125 0.19726 0.15026 0.02130 32 2S -0.09608 -0.74614 -0.45328 0.10885 33 2PX -0.00235 -0.00010 0.02109 0.02233 34 2PY 0.03467 -0.12841 -0.07215 -0.02937 35 2PZ -0.00677 -0.09217 -0.07791 -0.09743 36 3S -0.50427 -2.76089 -3.05752 1.96730 37 3PX -0.00114 -0.09973 -0.03265 0.10325 38 3PY -0.17969 0.95483 1.09623 -0.02644 39 3PZ 0.08896 0.93609 1.16385 -1.15391 40 4XX 0.03187 0.65714 0.46388 0.03831 41 4YY 0.01592 0.84309 0.61438 0.05091 42 4ZZ 0.09234 0.67788 0.51799 -0.03179 43 4XY 0.01785 0.02841 -0.03051 -0.02645 44 4XZ 0.00804 0.02627 -0.05180 -0.02566 45 4YZ -0.09840 -0.05012 -0.09250 0.06864 46 4 C 1S -0.30916 -0.05048 -0.19028 0.44509 47 2S 1.55128 0.13537 0.55585 -0.65448 48 2PX 0.01538 -0.00793 0.04578 0.05519 49 2PY 0.07495 0.04091 0.11887 -0.23623 50 2PZ 0.00215 0.03629 0.07796 0.03143 51 3S 2.46141 0.62886 1.87860 -7.18169 52 3PX -0.16113 -0.14501 0.43385 0.40901 53 3PY -0.20897 -0.44392 -0.87928 2.62702 54 3PZ 0.00723 0.06619 -0.06769 0.05508 55 4XX -1.22142 -0.07771 -0.61178 1.27065 56 4YY -1.15770 -0.17154 -0.61798 1.27113 57 4ZZ -1.20540 -0.23265 -0.64424 1.31443 58 4XY 0.00543 -0.05384 0.02022 -0.02175 59 4XZ -0.02179 -0.07224 0.09054 0.02675 60 4YZ -0.02775 0.05600 0.05679 0.03282 61 5 C 1S 0.09729 -0.34235 0.06192 -0.08781 62 2S -0.51011 1.43637 -0.21376 0.13806 63 2PX -0.02188 0.08934 0.01081 -0.09823 64 2PY 0.00501 0.05245 0.00522 -0.00784 65 2PZ 0.02359 -0.04688 -0.03358 0.04892 66 3S -0.85413 2.97230 -1.47417 3.21992 67 3PX 0.12927 -0.21378 0.47287 -0.75141 68 3PY -0.06693 -0.52134 0.09842 -0.54718 69 3PZ -0.13449 0.18589 0.17857 0.42280 70 4XX 0.46293 -1.18103 0.19681 -0.28035 71 4YY 0.32181 -1.36364 0.24636 -0.26289 72 4ZZ 0.37784 -1.16417 0.20595 -0.20700 73 4XY -0.06858 0.03882 -0.06248 0.07247 74 4XZ -0.03588 -0.00949 -0.06329 0.02684 75 4YZ 0.04152 -0.02752 0.00066 -0.05902 76 6 C 1S 0.09730 0.34234 -0.06192 0.08781 77 2S -0.51016 -1.43635 0.21376 -0.13806 78 2PX -0.02188 -0.08934 -0.01081 0.09823 79 2PY -0.00501 0.05244 0.00522 -0.00783 80 2PZ 0.02359 0.04689 0.03358 -0.04892 81 3S -0.85425 -2.97226 1.47417 -3.21992 82 3PX 0.12928 0.21377 -0.47287 0.75141 83 3PY 0.06694 -0.52130 0.09846 -0.54708 84 3PZ -0.13448 -0.18600 -0.17855 -0.42292 85 4XX 0.46298 1.18101 -0.19681 0.28035 86 4YY 0.32188 1.36363 -0.24636 0.26291 87 4ZZ 0.37787 1.16414 -0.20595 0.20698 88 4XY 0.06859 0.03882 -0.06249 0.07247 89 4XZ -0.03587 0.00950 0.06328 -0.02682 90 4YZ -0.04153 -0.02746 0.00065 -0.05901 91 7 H 1S 0.02044 -0.04896 -0.08204 0.04305 92 2S -0.31193 -0.07508 -0.07726 0.17871 93 8 H 1S 0.06412 0.09820 0.07963 0.00838 94 2S 0.05375 0.16763 0.26812 -0.16976 95 9 H 1S 0.06411 -0.09821 -0.07963 -0.00838 96 2S 0.05374 -0.16764 -0.26812 0.16976 97 10 H 1S 0.02044 0.04896 0.08204 -0.04305 98 2S -0.31192 0.07509 0.07726 -0.17871 99 11 H 1S 0.00052 -0.01689 0.07844 -0.12750 100 2S 0.06934 -0.28322 0.24858 -0.05425 101 12 H 1S -0.00738 0.02686 -0.02259 0.10668 102 2S 0.16147 0.32905 0.06006 0.14457 103 13 H 1S 0.00052 0.01689 -0.07844 0.12750 104 2S 0.06935 0.28321 -0.24858 0.05425 105 14 H 1S -0.00738 -0.02686 0.02259 -0.10668 106 2S 0.16145 -0.32906 -0.06006 -0.14457 107 15 C 1S 0.18973 0.04812 -0.34441 -0.23981 108 2S -0.84671 -0.19619 1.07291 0.30331 109 2PX -0.01208 0.00837 -0.05961 0.03169 110 2PY -0.02258 -0.00342 0.02397 -0.01708 111 2PZ 0.07603 -0.04105 -0.12835 -0.02501 112 3S -1.48781 -0.70179 3.82254 6.39321 113 3PX -0.05885 -0.48654 -0.41498 0.27007 114 3PY -0.04701 0.15283 -0.86130 -1.06420 115 3PZ -0.36281 0.42554 0.83464 1.70699 116 4XX 0.78719 0.15760 -1.14739 -0.63060 117 4YY 0.60917 0.19783 -1.22473 -0.71058 118 4ZZ 0.74346 0.17747 -1.10874 -0.67030 119 4XY 0.04526 0.03230 0.03983 -0.05456 120 4XZ 0.05406 0.01219 0.04677 -0.07828 121 4YZ 0.03705 -0.00021 -0.02254 -0.08585 122 16 O 1S -0.02714 0.00754 0.11827 0.08628 123 2S -0.02650 0.03811 0.22530 0.24233 124 2PX -0.01951 0.00200 0.06034 0.01643 125 2PY 0.02145 0.01329 -0.05365 -0.02637 126 2PZ 0.01615 -0.01325 -0.00689 0.00634 127 3S 0.46009 -0.26832 -2.09742 -1.98124 128 3PX 0.06011 -0.11482 -0.32516 -0.57496 129 3PY -0.03785 -0.02983 0.26797 0.27080 130 3PZ -0.04313 0.04194 -0.03537 0.00233 131 4XX -0.16495 -0.01185 0.45594 0.24015 132 4YY -0.05139 0.02608 0.38796 0.26478 133 4ZZ -0.11560 0.03460 0.39037 0.29093 134 4XY 0.02623 0.00816 -0.05002 0.01783 135 4XZ 0.03426 -0.00312 -0.08779 -0.02024 136 4YZ -0.02552 -0.01399 0.03552 0.03601 137 17 C 1S -0.00793 0.00000 0.00000 0.00000 138 2S -0.19345 0.00001 0.00000 0.00000 139 2PX -0.03026 0.00000 0.00000 0.00000 140 2PY 0.00000 -0.02767 0.04651 0.06361 141 2PZ -0.00656 0.00000 0.00001 0.00001 142 3S 0.20761 0.00000 0.00000 0.00000 143 3PX 0.27291 0.00000 0.00000 0.00000 144 3PY -0.00001 -0.01849 0.22239 0.01635 145 3PZ 0.06552 0.00000 0.00002 0.00000 146 4XX 0.07005 0.00000 0.00000 0.00000 147 4YY 0.02499 0.00000 -0.00001 -0.00001 148 4ZZ 0.00860 0.00000 0.00000 0.00001 149 4XY 0.00000 -0.01004 0.01067 0.00710 150 4XZ -0.03487 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00240 0.02603 0.03157 152 18 C 1S 0.18973 -0.04813 0.34441 0.23981 153 2S -0.84670 0.19623 -1.07291 -0.30331 154 2PX -0.01208 -0.00837 0.05961 -0.03169 155 2PY 0.02256 -0.00343 0.02394 -0.01709 156 2PZ 0.07604 0.04104 0.12835 0.02501 157 3S -1.48779 0.70185 -3.82254 -6.39321 158 3PX -0.05883 0.48654 0.41498 -0.27007 159 3PY 0.04710 0.15292 -0.86111 -1.06382 160 3PZ -0.36282 -0.42549 -0.83483 -1.70723 161 4XX 0.78718 -0.15763 1.14739 0.63060 162 4YY 0.60917 -0.19786 1.22474 0.71061 163 4ZZ 0.74344 -0.17750 1.10873 0.67027 164 4XY -0.04527 0.03230 0.03984 -0.05458 165 4XZ 0.05405 -0.01219 -0.04676 0.07827 166 4YZ -0.03709 -0.00021 -0.02251 -0.08583 167 19 H 1S -0.04860 0.08004 0.01874 -0.09566 168 2S 0.12420 0.24784 -0.10757 0.03352 169 20 H 1S -0.03519 0.00000 0.00000 0.00000 170 2S -0.06788 0.00000 0.00000 0.00000 171 21 H 1S 0.01017 0.00000 0.00000 0.00000 172 2S 0.10659 0.00000 0.00000 0.00000 173 22 H 1S -0.04861 -0.08004 -0.01874 0.09566 174 2S 0.12419 -0.24784 0.10757 -0.03352 175 23 O 1S -0.02714 -0.00754 -0.11827 -0.08628 176 2S -0.02650 -0.03811 -0.22530 -0.24233 177 2PX -0.01951 -0.00200 -0.06034 -0.01643 178 2PY -0.02145 0.01329 -0.05366 -0.02637 179 2PZ 0.01614 0.01325 0.00687 -0.00635 180 3S 0.46010 0.26829 2.09742 1.98124 181 3PX 0.06011 0.11481 0.32516 0.57496 182 3PY 0.03786 -0.02983 0.26796 0.27080 183 3PZ -0.04312 -0.04195 0.03543 -0.00227 184 4XX -0.16495 0.01186 -0.45594 -0.24015 185 4YY -0.05140 -0.02607 -0.38797 -0.26480 186 4ZZ -0.11559 -0.03460 -0.39035 -0.29092 187 4XY -0.02624 0.00816 -0.05004 0.01783 188 4XZ 0.03425 0.00312 0.08778 0.02024 189 4YZ 0.02554 -0.01399 0.03553 0.03602 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05297 2 2S -0.05118 0.30955 3 2PX 0.00238 0.00076 0.38625 4 2PY 0.00475 -0.00177 -0.00001 0.41093 5 2PZ 0.00030 -0.00056 0.00078 0.00040 0.38916 6 3S -0.21887 0.29790 -0.05696 0.00546 -0.00350 7 3PX -0.00066 0.00659 0.16301 -0.00385 0.00234 8 3PY -0.01886 0.00322 -0.02454 0.16093 0.00190 9 3PZ 0.00487 -0.00839 0.01704 0.00080 0.16833 10 4XX -0.01365 -0.00740 0.00171 0.00844 -0.01130 11 4YY -0.01744 0.00096 0.00022 -0.02305 0.00107 12 4ZZ -0.01388 -0.00649 -0.00154 0.01059 0.01052 13 4XY 0.00005 0.00024 0.01046 -0.00093 0.00017 14 4XZ -0.00004 0.00002 -0.01228 0.00012 -0.00316 15 4YZ 0.00007 -0.00029 -0.00017 0.00148 0.01233 16 2 C 1S 0.01229 -0.02036 0.00415 -0.02830 -0.06378 17 2S -0.02407 0.03891 -0.01097 0.05615 0.13463 18 2PX -0.00378 0.00987 0.05069 0.00802 0.02180 19 2PY 0.02724 -0.05964 0.01066 -0.05418 -0.13967 20 2PZ 0.05738 -0.11572 0.02133 -0.11412 -0.25796 21 3S 0.01870 0.00331 0.00874 0.08894 0.09975 22 3PX -0.00074 0.00413 0.01045 0.00432 0.00439 23 3PY 0.00696 -0.01141 0.01081 0.00252 -0.08255 24 3PZ -0.00128 -0.02310 -0.00262 -0.04013 -0.08396 25 4XX 0.00131 -0.00272 0.00157 -0.00211 -0.00499 26 4YY 0.00115 -0.00282 0.00005 -0.01111 -0.00411 27 4ZZ -0.00453 0.00878 -0.00158 0.00902 0.00143 28 4XY 0.00035 -0.00061 -0.00480 0.00008 -0.00098 29 4XZ 0.00042 -0.00098 -0.00985 -0.00098 -0.00112 30 4YZ -0.00436 0.00804 -0.00103 -0.00344 0.01047 31 3 C 1S -0.00335 0.00821 -0.00071 0.01189 0.01099 32 2S 0.00731 -0.01878 0.00265 -0.02706 -0.03237 33 2PX 0.00058 -0.00116 -0.03771 -0.00132 -0.00225 34 2PY -0.01074 0.03094 -0.00340 0.03501 0.03582 35 2PZ -0.00479 0.01415 -0.00282 0.00691 0.01999 36 3S -0.00468 -0.01664 -0.01563 -0.08365 0.00757 37 3PX 0.00000 -0.00113 -0.03620 -0.00156 0.00104 38 3PY -0.00303 0.01537 0.00173 0.04550 -0.00930 39 3PZ 0.00516 0.00491 0.00507 0.00342 -0.01937 40 4XX -0.00011 0.00022 0.00016 -0.00009 -0.00078 41 4YY -0.00071 0.00137 -0.00019 0.00298 0.00315 42 4ZZ -0.00013 0.00003 -0.00039 0.00028 0.00087 43 4XY 0.00012 -0.00036 -0.00209 -0.00039 -0.00088 44 4XZ 0.00000 0.00016 0.00025 0.00004 -0.00015 45 4YZ -0.00189 0.00402 -0.00088 0.00573 0.01074 46 4 C 1S -0.00523 0.00619 0.00094 0.00897 0.00104 47 2S 0.00619 -0.02383 -0.00470 -0.02923 0.00147 48 2PX 0.00094 -0.00470 -0.04535 -0.00147 0.00297 49 2PY -0.00897 0.02923 0.00147 0.02700 0.00131 50 2PZ 0.00103 0.00147 0.00297 -0.00130 -0.05069 51 3S 0.02966 -0.01989 0.01084 -0.01590 -0.02501 52 3PX -0.00006 -0.00223 -0.03744 0.00197 -0.00318 53 3PY -0.01124 0.00176 -0.00914 -0.02136 0.02096 54 3PZ 0.00209 -0.00235 0.00759 -0.00664 -0.02646 55 4XX -0.00030 -0.00066 0.00058 -0.00165 0.00160 56 4YY -0.00116 0.00100 -0.00011 0.00186 0.00013 57 4ZZ -0.00040 -0.00056 -0.00052 -0.00159 -0.00100 58 4XY 0.00007 0.00001 0.00155 0.00003 0.00008 59 4XZ -0.00005 0.00015 -0.00088 0.00006 0.00014 60 4YZ -0.00022 0.00030 -0.00006 0.00012 0.00225 61 5 C 1S -0.00208 0.00510 0.00380 0.00993 -0.00364 62 2S 0.00475 -0.00992 -0.01258 -0.01840 0.00986 63 2PX -0.00401 0.01731 0.01257 0.00998 -0.01239 64 2PY -0.00800 0.02441 0.03269 0.03556 -0.01393 65 2PZ 0.00169 -0.00839 -0.00627 -0.00430 0.00485 66 3S -0.00137 -0.02016 -0.00387 -0.08173 0.02189 67 3PX -0.00048 0.01138 0.00992 0.00977 -0.01516 68 3PY -0.00412 0.01726 0.03073 0.04888 -0.00991 69 3PZ 0.00033 -0.00500 -0.00705 -0.00333 -0.00246 70 4XX 0.00000 -0.00050 -0.00030 -0.00043 0.00099 71 4YY -0.00051 0.00068 0.00142 0.00138 -0.00081 72 4ZZ -0.00021 0.00070 -0.00012 0.00031 -0.00067 73 4XY -0.00116 0.00262 0.00676 0.00364 -0.00357 74 4XZ -0.00028 0.00101 0.00111 0.00075 -0.00025 75 4YZ 0.00062 -0.00138 -0.00333 -0.00199 0.00195 76 6 C 1S 0.00983 -0.01677 -0.05116 -0.02175 0.02634 77 2S -0.01889 0.02710 0.09973 0.03999 -0.05439 78 2PX 0.05075 -0.10779 -0.22418 -0.08681 0.11782 79 2PY 0.01727 -0.03804 -0.09293 -0.02437 0.04761 80 2PZ -0.02572 0.05399 0.12020 0.04527 -0.05372 81 3S 0.01880 -0.00032 0.14166 0.07643 -0.05985 82 3PX 0.00580 -0.02974 -0.12688 -0.04044 0.05703 83 3PY 0.00392 -0.00635 -0.04895 0.00465 0.02535 84 3PZ -0.00209 0.01231 0.06712 0.01873 -0.02019 85 4XX -0.00361 0.00668 -0.00116 0.00566 -0.00858 86 4YY 0.00090 -0.00250 -0.00352 -0.00942 0.00180 87 4ZZ 0.00054 -0.00161 -0.00111 0.00046 0.00937 88 4XY -0.00311 0.00578 0.00649 -0.00443 -0.00418 89 4XZ 0.00335 -0.00682 -0.00818 -0.00376 -0.00307 90 4YZ 0.00156 -0.00283 -0.00430 0.00246 0.00068 91 7 H 1S -0.05610 0.10573 -0.00381 -0.27019 0.00793 92 2S -0.01339 0.02466 -0.00305 -0.23867 0.01234 93 8 H 1S 0.01137 -0.02453 0.00241 -0.00038 -0.05276 94 2S 0.01490 -0.02506 0.00707 0.00445 -0.09692 95 9 H 1S -0.00729 0.01717 -0.00255 0.01849 0.03755 96 2S -0.01089 0.02137 -0.00651 0.03311 0.07438 97 10 H 1S -0.00268 0.00904 0.00036 0.00793 -0.00112 98 2S -0.00344 0.01539 0.00442 0.02232 -0.00649 99 11 H 1S -0.00231 0.00988 0.01297 0.00803 -0.01077 100 2S -0.00336 0.01151 0.01381 0.01768 -0.02343 101 12 H 1S 0.00744 -0.02038 -0.03405 0.00018 -0.00134 102 2S 0.00946 -0.02187 -0.06976 0.00051 -0.00932 103 13 H 1S 0.00735 -0.01926 -0.01975 -0.00083 0.02936 104 2S 0.01074 -0.02313 -0.03344 -0.00315 0.06889 105 14 H 1S -0.00283 0.01032 0.01719 0.00854 -0.00581 106 2S -0.00450 0.01231 0.02112 0.01771 -0.00481 107 15 C 1S -0.00250 0.00622 -0.00612 0.01006 -0.00477 108 2S 0.00628 -0.01170 0.01984 -0.02015 0.01593 109 2PX 0.00187 -0.00964 0.00129 -0.00681 0.00901 110 2PY -0.01030 0.02768 -0.03220 0.03819 -0.02182 111 2PZ 0.00355 -0.00990 0.01439 -0.00654 0.01083 112 3S -0.00174 -0.02672 0.00698 -0.07811 0.01065 113 3PX -0.00055 -0.00417 -0.00647 -0.00447 0.01639 114 3PY -0.00496 0.01896 -0.01885 0.04585 -0.01154 115 3PZ -0.00095 -0.00724 -0.00463 -0.00154 -0.00861 116 4XX -0.00035 0.00000 -0.00131 0.00027 0.00019 117 4YY -0.00040 0.00047 -0.00088 0.00094 -0.00086 118 4ZZ -0.00010 0.00047 0.00064 0.00004 -0.00044 119 4XY 0.00084 -0.00169 0.00454 -0.00347 0.00377 120 4XZ 0.00021 -0.00101 0.00080 -0.00078 0.00062 121 4YZ 0.00104 -0.00194 0.00509 -0.00279 0.00362 122 16 O 1S -0.00016 -0.00071 0.00098 -0.00072 -0.00069 123 2S -0.00049 0.00228 -0.00687 0.00349 -0.00194 124 2PX -0.00165 0.00971 -0.01378 0.00914 -0.00701 125 2PY 0.00136 -0.00487 0.00630 -0.00940 0.00642 126 2PZ 0.00266 -0.00142 0.00298 -0.00716 0.00666 127 3S 0.00402 -0.00189 0.00510 0.00181 0.01903 128 3PX -0.00110 0.00853 -0.01015 0.00905 -0.00174 129 3PY 0.00046 -0.00378 0.00140 -0.00973 0.00321 130 3PZ 0.00198 0.00010 0.00239 -0.00600 0.00467 131 4XX 0.00011 0.00000 -0.00017 0.00052 -0.00019 132 4YY -0.00027 0.00031 -0.00129 0.00041 -0.00125 133 4ZZ -0.00046 0.00049 -0.00228 0.00096 -0.00163 134 4XY -0.00033 0.00035 -0.00093 0.00085 -0.00068 135 4XZ 0.00009 -0.00016 0.00047 -0.00032 0.00039 136 4YZ 0.00007 -0.00037 0.00079 -0.00052 0.00038 137 17 C 1S 0.00086 -0.00202 0.00411 -0.00060 0.00266 138 2S -0.00191 0.00647 -0.01134 0.00287 -0.00662 139 2PX -0.00265 0.00743 -0.01068 0.00201 -0.00826 140 2PY 0.00103 -0.00388 0.01143 0.00476 0.00143 141 2PZ 0.00193 -0.00556 0.01079 -0.00265 0.00410 142 3S -0.00422 0.00732 -0.02372 0.00625 -0.00803 143 3PX -0.00083 0.00055 0.00008 0.00012 -0.00359 144 3PY -0.00030 0.00081 0.00835 0.00056 -0.00189 145 3PZ 0.00340 -0.00686 0.01659 -0.00450 0.00852 146 4XX 0.00085 -0.00122 0.00300 -0.00059 0.00151 147 4YY 0.00028 -0.00034 -0.00005 -0.00025 0.00054 148 4ZZ -0.00083 0.00117 -0.00252 0.00088 -0.00122 149 4XY -0.00055 0.00094 -0.00273 0.00085 -0.00087 150 4XZ 0.00013 -0.00019 -0.00005 0.00032 0.00040 151 4YZ -0.00077 0.00136 -0.00282 0.00041 -0.00145 152 18 C 1S 0.01034 -0.02019 0.05102 -0.02225 0.03378 153 2S -0.02091 0.03153 -0.10881 0.04323 -0.07554 154 2PX -0.04312 0.08556 -0.16266 0.08520 -0.13857 155 2PY 0.02029 -0.04301 0.09859 -0.02740 0.06574 156 2PZ -0.03937 0.07799 -0.15877 0.06286 -0.10310 157 3S 0.01726 0.01479 -0.09957 0.06824 -0.05986 158 3PX 0.00098 0.00951 -0.04122 0.03503 -0.06691 159 3PY 0.00529 -0.00736 0.04558 0.00667 0.03586 160 3PZ -0.00304 0.02310 -0.05848 0.02436 -0.02836 161 4XX -0.00311 0.00578 0.00543 0.00456 -0.00856 162 4YY 0.00109 -0.00316 0.00365 -0.01024 0.00272 163 4ZZ 0.00005 -0.00070 -0.00088 0.00132 0.01048 164 4XY 0.00292 -0.00531 0.00550 0.00446 0.00517 165 4XZ -0.00504 0.00918 -0.01096 0.00563 -0.00310 166 4YZ 0.00195 -0.00344 0.00371 0.00386 0.00154 167 19 H 1S -0.00363 0.01061 -0.01619 0.00948 -0.01529 168 2S -0.00518 0.01287 -0.02587 0.02039 -0.03079 169 20 H 1S -0.00254 0.00342 -0.00692 0.00233 -0.00548 170 2S -0.00545 0.00713 -0.01370 0.00492 -0.01259 171 21 H 1S 0.00303 -0.00476 0.01069 -0.00195 0.00571 172 2S 0.00611 -0.01070 0.02739 -0.00593 0.01109 173 22 H 1S 0.01149 -0.02385 0.02467 -0.00272 0.03760 174 2S 0.01621 -0.02898 0.05030 -0.00353 0.08201 175 23 O 1S -0.00205 0.00602 -0.01202 -0.00124 0.00029 176 2S 0.00420 -0.01145 0.02594 0.00301 0.00135 177 2PX 0.01804 -0.03192 0.07269 -0.01158 0.02059 178 2PY -0.00523 0.01366 -0.01465 -0.00470 -0.01142 179 2PZ 0.01900 -0.02583 0.05309 -0.02005 0.02746 180 3S 0.00708 -0.02334 0.06710 0.00721 -0.01491 181 3PX 0.01311 -0.02570 0.06123 -0.00700 0.01023 182 3PY -0.00434 0.01001 -0.00949 -0.00341 -0.01401 183 3PZ 0.01698 -0.02529 0.05091 -0.02167 0.03114 184 4XX -0.00084 0.00124 -0.00594 0.00156 -0.00204 185 4YY -0.00072 0.00153 -0.00080 -0.00137 0.00008 186 4ZZ 0.00016 0.00001 0.00103 -0.00039 0.00313 187 4XY 0.00075 -0.00170 0.00393 -0.00080 0.00118 188 4XZ -0.00013 0.00075 -0.00173 0.00026 -0.00051 189 4YZ 0.00045 -0.00054 0.00091 0.00039 -0.00002 6 7 8 9 10 6 3S 0.38163 7 3PX -0.02090 0.07566 8 3PY 0.04078 -0.01388 0.08385 9 3PZ -0.02361 0.00693 -0.00413 0.08323 10 4XX -0.00773 0.00058 0.00235 -0.00394 0.00139 11 4YY 0.00363 0.00034 -0.00801 0.00032 -0.00064 12 4ZZ -0.00659 -0.00080 0.00342 0.00408 0.00000 13 4XY -0.00135 0.00371 -0.00126 0.00039 -0.00001 14 4XZ 0.00105 -0.00456 0.00029 -0.00182 0.00003 15 4YZ -0.00032 0.00009 0.00067 0.00427 -0.00031 16 2 C 1S -0.00868 0.00087 -0.01255 -0.01475 0.00259 17 2S 0.02427 -0.00265 0.02657 0.03743 -0.00590 18 2PX -0.00421 0.02265 -0.00596 0.00830 -0.00235 19 2PY -0.04291 0.00575 -0.01442 -0.07191 0.00249 20 2PZ -0.13380 0.00615 -0.05290 -0.10687 0.00808 21 3S -0.04647 0.00545 0.01531 0.02864 -0.00216 22 3PX 0.00150 0.00629 -0.00219 -0.00124 -0.00155 23 3PY -0.00990 0.00500 -0.00257 -0.03676 0.00284 24 3PZ -0.01125 -0.00245 -0.00837 -0.03588 0.00205 25 4XX -0.00202 0.00059 -0.00106 -0.00105 0.00032 26 4YY -0.00213 0.00013 -0.00403 -0.00219 -0.00016 27 4ZZ 0.00877 -0.00058 0.00360 0.00066 0.00000 28 4XY -0.00024 -0.00230 0.00008 -0.00075 -0.00005 29 4XZ 0.00029 -0.00404 0.00012 -0.00079 0.00002 30 4YZ 0.00975 -0.00019 -0.00113 0.00523 -0.00049 31 3 C 1S 0.00712 -0.00114 0.00464 0.00858 0.00025 32 2S -0.01490 0.00124 -0.01049 -0.01978 -0.00036 33 2PX -0.00085 -0.02063 -0.00228 -0.00589 -0.00191 34 2PY 0.03004 -0.00424 0.00241 0.03801 0.00170 35 2PZ 0.03445 -0.00109 0.00093 0.02769 0.00049 36 3S -0.00388 -0.00674 -0.03037 -0.00114 -0.00166 37 3PX -0.00049 -0.01733 -0.00165 -0.00319 -0.00139 38 3PY 0.01127 -0.00009 0.00935 0.00211 0.00197 39 3PZ 0.00999 0.00272 0.00173 -0.00236 0.00018 40 4XX 0.00004 -0.00001 -0.00011 -0.00004 0.00009 41 4YY 0.00083 -0.00009 0.00075 0.00083 -0.00010 42 4ZZ 0.00077 -0.00014 0.00069 0.00121 0.00005 43 4XY 0.00035 -0.00104 0.00035 -0.00036 0.00010 44 4XZ -0.00039 0.00080 -0.00026 -0.00024 -0.00002 45 4YZ 0.00614 -0.00024 0.00302 0.00537 -0.00027 46 4 C 1S 0.02966 -0.00006 0.01124 0.00209 -0.00030 47 2S -0.01989 -0.00223 -0.00176 -0.00235 -0.00066 48 2PX 0.01084 -0.03744 0.00914 0.00759 0.00058 49 2PY 0.01591 -0.00197 -0.02135 0.00664 0.00165 50 2PZ -0.02501 -0.00318 -0.02096 -0.02646 0.00160 51 3S -0.01427 0.00724 0.01069 -0.02036 -0.00109 52 3PX 0.00724 -0.02424 0.00699 0.00002 0.00057 53 3PY -0.01069 -0.00699 -0.02588 0.01432 0.00059 54 3PZ -0.02037 0.00002 -0.01433 -0.00844 0.00039 55 4XX -0.00109 0.00057 -0.00059 0.00039 0.00002 56 4YY 0.00023 -0.00028 -0.00030 0.00044 -0.00003 57 4ZZ -0.00088 -0.00027 -0.00126 -0.00033 0.00010 58 4XY -0.00064 0.00180 0.00009 0.00008 0.00000 59 4XZ 0.00030 -0.00028 -0.00011 -0.00056 -0.00011 60 4YZ 0.00117 -0.00001 0.00061 0.00222 -0.00008 61 5 C 1S 0.00215 0.00361 0.00467 -0.00247 0.00031 62 2S -0.00462 -0.00893 -0.00866 0.00545 -0.00088 63 2PX -0.00698 0.01631 -0.02352 -0.02002 0.00064 64 2PY 0.01415 0.03079 0.00995 -0.01501 0.00265 65 2PZ 0.00279 -0.01835 0.01285 -0.00662 -0.00052 66 3S -0.01653 -0.00422 -0.03344 0.01539 -0.00192 67 3PX 0.00021 0.01006 -0.00717 -0.01573 0.00007 68 3PY 0.00898 0.01985 0.01570 -0.00621 0.00218 69 3PZ -0.00040 -0.01094 0.00329 -0.00545 0.00002 70 4XX 0.00008 0.00018 0.00083 -0.00019 -0.00006 71 4YY 0.00034 -0.00039 0.00028 0.00037 0.00017 72 4ZZ -0.00062 0.00095 -0.00111 -0.00051 0.00006 73 4XY 0.00125 0.00316 0.00051 -0.00197 -0.00003 74 4XZ 0.00048 0.00087 -0.00059 -0.00053 0.00002 75 4YZ -0.00116 -0.00225 -0.00057 0.00039 -0.00025 76 6 C 1S 0.00254 -0.00970 -0.00807 0.00340 -0.00407 77 2S 0.00629 0.02583 0.01510 -0.01170 0.00714 78 2PX -0.08028 -0.09267 -0.01687 0.04713 0.00256 79 2PY -0.01326 -0.05045 -0.00818 0.02461 -0.00585 80 2PZ 0.04845 0.05953 0.01548 -0.01291 0.00763 81 3S -0.04647 0.03874 0.01497 -0.00445 0.00902 82 3PX -0.00219 -0.05109 -0.00081 0.01895 0.00045 83 3PY 0.00488 -0.02509 -0.00001 0.01150 -0.00302 84 3PZ -0.00332 0.03221 -0.00006 -0.00160 0.00389 85 4XX 0.00695 0.00023 0.00249 -0.00376 0.00051 86 4YY -0.00152 -0.00154 -0.00371 0.00079 -0.00040 87 4ZZ -0.00286 -0.00050 -0.00014 0.00356 -0.00028 88 4XY 0.00422 0.00316 -0.00310 -0.00230 -0.00032 89 4XZ -0.00571 -0.00348 -0.00074 -0.00119 0.00047 90 4YZ -0.00218 -0.00266 0.00150 -0.00042 -0.00015 91 7 H 1S 0.10675 0.00279 -0.10034 0.00005 -0.00876 92 2S 0.03118 -0.00027 -0.08286 0.00575 -0.00718 93 8 H 1S -0.04594 -0.00038 -0.00462 -0.02596 0.00200 94 2S -0.04296 0.00163 -0.00435 -0.04190 0.00392 95 9 H 1S 0.03201 -0.00138 0.00565 0.03140 -0.00001 96 2S 0.03730 -0.00280 0.01545 0.04551 -0.00094 97 10 H 1S 0.00200 -0.00186 -0.01244 0.00269 0.00041 98 2S 0.01366 0.00049 -0.00314 0.00151 -0.00005 99 11 H 1S 0.00016 0.01801 -0.00885 -0.00145 0.00123 100 2S -0.00033 0.01657 -0.00549 -0.00854 0.00209 101 12 H 1S -0.01805 -0.01388 0.00932 0.00459 0.00817 102 2S -0.00923 -0.02561 0.01128 -0.00259 0.00582 103 13 H 1S -0.02989 -0.01756 0.00079 0.00920 -0.00127 104 2S -0.03484 -0.01870 -0.00308 0.02392 -0.00358 105 14 H 1S 0.00051 0.01077 -0.00696 -0.01444 0.00005 106 2S 0.00478 0.01281 -0.00007 -0.01264 -0.00027 107 15 C 1S 0.00383 -0.00357 0.00294 -0.00441 0.00034 108 2S -0.01436 0.01256 -0.00889 0.01076 -0.00111 109 2PX 0.00660 0.00843 0.01296 0.00840 -0.00184 110 2PY 0.04191 -0.02394 0.00742 -0.03643 0.00230 111 2PZ -0.02426 0.02972 0.00984 0.00369 -0.00139 112 3S -0.02303 -0.00094 -0.02350 0.01098 -0.00178 113 3PX -0.00145 -0.00186 0.00104 0.01187 -0.00108 114 3PY 0.02437 -0.00760 0.01133 -0.01694 0.00152 115 3PZ -0.01659 0.00756 0.00102 -0.00451 0.00056 116 4XX 0.00089 -0.00084 0.00172 -0.00109 -0.00006 117 4YY -0.00042 0.00060 -0.00009 0.00108 0.00008 118 4ZZ -0.00028 -0.00089 -0.00157 -0.00061 0.00011 119 4XY -0.00157 0.00213 -0.00172 0.00150 -0.00003 120 4XZ 0.00102 0.00085 0.00160 0.00001 -0.00011 121 4YZ -0.00442 0.00298 -0.00184 0.00210 -0.00022 122 16 O 1S 0.00838 -0.00072 0.00181 -0.00194 0.00031 123 2S -0.01741 -0.00072 -0.00305 0.00090 -0.00062 124 2PX -0.00723 -0.00589 -0.01267 -0.00962 0.00122 125 2PY -0.00235 0.01384 -0.00674 0.01491 -0.00021 126 2PZ -0.02074 0.00117 -0.02091 0.01741 -0.00016 127 3S -0.03298 0.00455 -0.00422 0.02241 -0.00195 128 3PX 0.00281 -0.00532 -0.00566 -0.00420 0.00057 129 3PY 0.00105 0.00900 -0.00498 0.00873 -0.00024 130 3PZ -0.01593 -0.00058 -0.01749 0.01257 -0.00006 131 4XX -0.00141 0.00011 -0.00047 -0.00011 0.00010 132 4YY 0.00069 -0.00087 0.00017 -0.00178 0.00004 133 4ZZ 0.00256 -0.00144 0.00110 -0.00124 0.00007 134 4XY 0.00099 -0.00056 0.00063 -0.00033 0.00002 135 4XZ -0.00072 0.00063 -0.00032 0.00036 -0.00003 136 4YZ 0.00053 0.00035 0.00045 -0.00009 -0.00002 137 17 C 1S -0.00328 0.00051 0.00090 0.00243 0.00008 138 2S 0.00332 -0.00123 -0.00509 -0.00880 -0.00012 139 2PX 0.01738 -0.00004 -0.00206 -0.01846 -0.00121 140 2PY 0.00732 -0.00218 0.01521 0.00280 0.00118 141 2PZ 0.00776 0.00723 0.01423 0.00342 -0.00006 142 3S 0.00846 -0.00673 -0.00216 -0.01096 -0.00046 143 3PX -0.00273 0.00091 -0.00492 -0.00543 -0.00012 144 3PY 0.01511 0.00321 0.00529 -0.00224 0.00068 145 3PZ -0.02199 0.00779 -0.00590 0.00923 0.00039 146 4XX -0.00742 0.00169 -0.00342 0.00198 0.00047 147 4YY -0.00288 -0.00088 -0.00091 0.00166 -0.00026 148 4ZZ 0.01019 -0.00060 0.00476 -0.00308 -0.00016 149 4XY 0.00404 -0.00186 0.00231 -0.00085 -0.00018 150 4XZ -0.00240 -0.00038 -0.00029 0.00145 0.00002 151 4YZ 0.00705 -0.00079 0.00137 -0.00192 -0.00016 152 18 C 1S 0.00722 0.00517 -0.00227 0.00957 -0.00282 153 2S 0.00649 -0.02652 0.01025 -0.02422 0.00505 154 2PX 0.09031 -0.07398 0.04095 -0.06000 -0.00149 155 2PY -0.03957 0.04872 -0.00596 0.05113 -0.00409 156 2PZ 0.12329 -0.06911 0.04311 -0.05106 0.00592 157 3S -0.02614 -0.01525 0.00654 -0.01313 0.00521 158 3PX -0.01979 -0.01765 0.00155 -0.02179 0.00184 159 3PY -0.01062 0.02523 -0.00193 0.02447 -0.00153 160 3PZ 0.02769 -0.02296 0.01055 -0.01297 0.00250 161 4XX 0.01378 0.00201 0.00434 -0.00613 0.00042 162 4YY -0.00342 0.00114 -0.00336 0.00244 -0.00047 163 4ZZ -0.00772 -0.00040 -0.00260 0.00518 -0.00023 164 4XY -0.00463 0.00167 0.00309 0.00317 0.00021 165 4XZ 0.01623 -0.00480 0.00566 -0.00286 -0.00046 166 4YZ -0.00438 0.00279 0.00128 0.00031 -0.00006 167 19 H 1S 0.02058 -0.02136 -0.00660 -0.01121 0.00149 168 2S 0.01645 -0.02337 -0.00465 -0.01834 0.00267 169 20 H 1S 0.03485 0.00089 0.01877 -0.01100 -0.00060 170 2S 0.06597 -0.00319 0.03389 -0.01844 -0.00105 171 21 H 1S -0.03103 0.00356 -0.01264 0.01209 0.00164 172 2S -0.05419 0.00979 -0.02187 0.01956 0.00231 173 22 H 1S -0.07634 0.01858 -0.02208 0.02020 -0.00088 174 2S -0.08584 0.02561 -0.02467 0.03975 -0.00201 175 23 O 1S -0.00378 0.00261 -0.00936 -0.00346 -0.00109 176 2S 0.01227 -0.00377 0.02024 0.00587 0.00239 177 2PX -0.12314 0.04175 -0.04589 0.02453 0.01078 178 2PY 0.03913 0.02341 -0.02375 -0.03383 0.00115 179 2PZ -0.22630 0.01813 -0.09214 0.05854 0.00248 180 3S -0.00180 0.00133 0.02771 0.01015 0.00206 181 3PX -0.09798 0.03138 -0.03607 0.01688 0.00659 182 3PY 0.02839 0.01518 -0.01491 -0.02535 0.00123 183 3PZ -0.16972 0.01863 -0.06858 0.04800 0.00209 184 4XX -0.00132 -0.00214 -0.00021 -0.00035 0.00043 185 4YY 0.00402 0.00150 -0.00145 -0.00219 -0.00009 186 4ZZ -0.00054 0.00063 -0.00008 0.00110 -0.00023 187 4XY -0.00490 0.00293 -0.00213 0.00114 0.00041 188 4XZ -0.00134 -0.00097 -0.00097 0.00021 0.00004 189 4YZ -0.00755 0.00025 -0.00289 0.00134 0.00015 11 12 13 14 15 11 4YY 0.00185 12 4ZZ -0.00073 0.00140 13 4XY 0.00006 -0.00004 0.00063 14 4XZ -0.00002 0.00000 -0.00021 0.00119 15 4YZ -0.00004 0.00039 -0.00001 -0.00007 0.00074 16 2 C 1S 0.00129 -0.00559 0.00031 0.00074 -0.00435 17 2S -0.00254 0.01021 -0.00067 -0.00146 0.00847 18 2PX 0.00010 0.00201 0.00436 0.01097 0.00104 19 2PY 0.00953 -0.00905 -0.00019 0.00103 0.00346 20 2PZ 0.00189 -0.00320 0.00097 0.00194 -0.01089 21 3S -0.00655 0.01144 0.00002 -0.00130 0.00687 22 3PX 0.00002 0.00145 0.00228 0.00853 0.00032 23 3PY 0.00189 -0.00424 0.00006 0.00050 -0.00048 24 3PZ 0.00169 -0.00203 0.00007 0.00120 -0.00366 25 4XX 0.00009 -0.00044 0.00006 0.00003 -0.00036 26 4YY 0.00077 -0.00040 0.00000 0.00002 0.00001 27 4ZZ -0.00073 0.00034 -0.00005 0.00002 -0.00025 28 4XY -0.00002 0.00010 0.00002 0.00065 -0.00003 29 4XZ 0.00006 -0.00004 -0.00033 0.00028 -0.00002 30 4YZ 0.00041 -0.00025 0.00001 0.00001 0.00034 31 3 C 1S -0.00160 0.00067 0.00005 -0.00008 -0.00140 32 2S 0.00369 -0.00178 -0.00020 0.00014 0.00256 33 2PX 0.00030 0.00178 0.00188 0.01288 0.00024 34 2PY -0.00722 0.00179 0.00040 0.00008 -0.00703 35 2PZ -0.00172 0.00111 0.00038 0.00072 -0.00140 36 3S 0.00578 -0.00204 -0.00023 0.00070 0.00318 37 3PX 0.00014 0.00138 0.00100 0.00936 0.00020 38 3PY -0.00416 0.00081 0.00006 0.00025 -0.00238 39 3PZ -0.00015 -0.00051 0.00025 0.00049 -0.00148 40 4XX -0.00010 -0.00003 0.00002 -0.00002 -0.00021 41 4YY -0.00008 0.00029 -0.00002 -0.00004 0.00030 42 4ZZ -0.00023 -0.00001 0.00001 0.00002 -0.00031 43 4XY 0.00000 -0.00009 -0.00021 -0.00050 -0.00003 44 4XZ 0.00001 0.00002 -0.00004 0.00004 0.00001 45 4YZ -0.00021 0.00018 -0.00004 -0.00009 0.00036 46 4 C 1S -0.00116 -0.00040 -0.00007 -0.00005 0.00022 47 2S 0.00100 -0.00056 -0.00001 0.00015 -0.00030 48 2PX -0.00011 -0.00052 -0.00155 -0.00088 0.00006 49 2PY -0.00186 0.00159 0.00003 -0.00006 0.00012 50 2PZ 0.00013 -0.00100 -0.00008 0.00014 -0.00224 51 3S 0.00024 -0.00088 0.00064 0.00030 -0.00117 52 3PX -0.00028 -0.00027 -0.00180 -0.00028 0.00001 53 3PY 0.00030 0.00126 0.00009 0.00011 0.00061 54 3PZ 0.00044 -0.00033 -0.00008 -0.00056 -0.00222 55 4XX -0.00003 0.00010 0.00000 -0.00011 0.00008 56 4YY 0.00019 -0.00004 0.00000 0.00000 0.00002 57 4ZZ -0.00004 0.00002 0.00000 0.00010 -0.00002 58 4XY 0.00000 0.00000 -0.00028 -0.00011 0.00001 59 4XZ 0.00000 0.00010 0.00011 0.00051 0.00002 60 4YZ -0.00002 0.00002 0.00001 -0.00002 -0.00025 61 5 C 1S -0.00136 0.00047 -0.00097 0.00048 0.00055 62 2S 0.00282 -0.00094 0.00181 -0.00093 -0.00103 63 2PX -0.00088 0.00160 -0.00109 0.00175 0.00053 64 2PY -0.00679 0.00263 -0.00671 -0.00093 0.00351 65 2PZ 0.00027 -0.00057 0.00051 -0.00210 -0.00016 66 3S 0.00626 -0.00236 0.00183 -0.00275 -0.00115 67 3PX -0.00036 0.00045 -0.00039 0.00108 0.00016 68 3PY -0.00496 0.00167 -0.00285 -0.00183 0.00151 69 3PZ -0.00002 -0.00005 0.00035 -0.00065 0.00002 70 4XX -0.00011 0.00008 -0.00019 -0.00004 0.00009 71 4YY 0.00002 -0.00009 0.00029 -0.00024 -0.00016 72 4ZZ -0.00015 0.00012 -0.00020 0.00024 0.00012 73 4XY -0.00013 0.00003 0.00015 -0.00021 -0.00013 74 4XZ -0.00005 0.00006 -0.00004 -0.00004 0.00001 75 4YZ 0.00009 0.00023 -0.00011 -0.00018 0.00001 76 6 C 1S 0.00150 0.00051 -0.00283 0.00403 0.00156 77 2S -0.00328 -0.00196 0.00531 -0.00758 -0.00312 78 2PX 0.00221 0.00140 -0.00676 0.00855 0.00489 79 2PY 0.00756 -0.00098 0.00476 0.00435 -0.00227 80 2PZ -0.00154 -0.00901 0.00429 0.00292 -0.00126 81 3S -0.00591 -0.00104 0.00618 -0.01044 -0.00346 82 3PX 0.00167 0.00005 -0.00384 0.00479 0.00255 83 3PY 0.00256 0.00036 0.00220 0.00313 -0.00077 84 3PZ -0.00099 -0.00359 0.00253 0.00137 -0.00021 85 4XX -0.00043 -0.00037 -0.00021 0.00031 -0.00018 86 4YY 0.00080 -0.00027 0.00014 0.00011 -0.00010 87 4ZZ -0.00024 0.00070 -0.00022 -0.00021 0.00042 88 4XY 0.00035 -0.00019 0.00018 -0.00015 -0.00015 89 4XZ 0.00004 -0.00016 -0.00026 0.00033 -0.00007 90 4YZ -0.00020 0.00040 -0.00013 -0.00017 0.00003 91 7 H 1S 0.01704 -0.00944 0.00061 -0.00007 -0.00084 92 2S 0.01602 -0.00789 0.00037 -0.00030 -0.00071 93 8 H 1S -0.00433 0.00523 0.00011 -0.00020 -0.00403 94 2S -0.00413 0.00195 0.00022 0.00029 -0.00577 95 9 H 1S -0.00245 0.00107 0.00012 -0.00016 -0.00112 96 2S -0.00337 0.00242 0.00003 -0.00038 -0.00012 97 10 H 1S 0.00016 0.00029 0.00009 0.00002 -0.00016 98 2S 0.00091 -0.00058 -0.00006 -0.00019 -0.00042 99 11 H 1S -0.00097 0.00017 -0.00096 0.00131 0.00041 100 2S -0.00193 0.00010 -0.00080 0.00262 0.00046 101 12 H 1S -0.00290 -0.00273 -0.00173 0.00225 0.00103 102 2S -0.00238 -0.00199 -0.00299 0.00496 0.00071 103 13 H 1S -0.00243 0.00610 -0.00183 -0.00525 0.00118 104 2S -0.00181 0.00713 -0.00214 -0.00229 0.00295 105 14 H 1S -0.00106 0.00119 -0.00108 -0.00091 0.00052 106 2S -0.00186 0.00181 -0.00111 -0.00046 0.00047 107 15 C 1S -0.00128 0.00037 0.00079 -0.00029 0.00066 108 2S 0.00284 -0.00066 -0.00115 0.00057 -0.00116 109 2PX 0.00107 -0.00018 -0.00101 0.00177 -0.00065 110 2PY -0.00724 0.00295 0.00562 0.00127 0.00439 111 2PZ 0.00069 -0.00011 -0.00035 0.00167 -0.00021 112 3S 0.00588 -0.00193 -0.00181 0.00075 -0.00171 113 3PX 0.00027 0.00063 -0.00032 0.00110 -0.00003 114 3PY -0.00453 0.00191 0.00186 0.00136 0.00166 115 3PZ -0.00017 -0.00004 -0.00080 0.00080 -0.00021 116 4XX -0.00023 0.00010 0.00025 0.00005 0.00015 117 4YY 0.00014 -0.00006 -0.00032 0.00024 -0.00026 118 4ZZ -0.00015 0.00008 0.00018 -0.00022 0.00015 119 4XY 0.00017 0.00002 0.00012 -0.00015 0.00014 120 4XZ 0.00010 -0.00010 -0.00010 0.00002 -0.00006 121 4YZ 0.00012 0.00022 0.00017 -0.00002 0.00008 122 16 O 1S 0.00003 -0.00013 -0.00011 -0.00005 0.00004 123 2S -0.00036 0.00035 0.00029 0.00030 -0.00001 124 2PX -0.00177 0.00147 0.00172 0.00026 0.00123 125 2PY 0.00199 -0.00150 -0.00201 -0.00083 -0.00109 126 2PZ 0.00112 0.00082 -0.00016 -0.00043 -0.00012 127 3S 0.00028 0.00067 0.00002 0.00046 -0.00050 128 3PX -0.00128 0.00107 0.00121 0.00018 0.00082 129 3PY 0.00178 -0.00125 -0.00172 -0.00086 -0.00087 130 3PZ 0.00082 0.00060 -0.00006 -0.00056 -0.00005 131 4XX -0.00008 0.00002 0.00005 0.00004 0.00007 132 4YY -0.00008 0.00006 0.00007 0.00010 0.00007 133 4ZZ -0.00007 -0.00002 -0.00006 -0.00002 0.00002 134 4XY -0.00012 0.00002 0.00003 0.00006 0.00003 135 4XZ 0.00002 0.00002 -0.00001 -0.00004 0.00000 136 4YZ 0.00006 -0.00008 -0.00004 -0.00005 -0.00003 137 17 C 1S 0.00023 -0.00026 -0.00018 -0.00031 -0.00021 138 2S -0.00069 0.00084 0.00064 0.00109 0.00045 139 2PX -0.00005 0.00146 0.00047 0.00074 0.00009 140 2PY -0.00060 -0.00066 0.00055 -0.00031 0.00016 141 2PZ 0.00068 -0.00042 -0.00012 0.00042 -0.00037 142 3S -0.00102 0.00111 0.00073 0.00218 0.00065 143 3PX -0.00022 0.00055 0.00039 -0.00090 0.00020 144 3PY 0.00017 -0.00076 0.00005 -0.00054 -0.00007 145 3PZ 0.00043 0.00003 0.00045 0.00046 0.00011 146 4XX -0.00009 -0.00011 0.00008 -0.00022 0.00010 147 4YY 0.00012 0.00009 -0.00008 -0.00002 -0.00008 148 4ZZ 0.00001 -0.00004 -0.00008 0.00014 -0.00002 149 4XY -0.00004 0.00006 -0.00001 0.00010 -0.00001 150 4XZ -0.00004 -0.00001 -0.00003 -0.00005 0.00000 151 4YZ 0.00010 0.00002 -0.00013 0.00003 -0.00005 152 18 C 1S 0.00112 -0.00101 0.00252 -0.00477 0.00204 153 2S -0.00309 0.00064 -0.00544 0.00966 -0.00422 154 2PX -0.00423 -0.00039 -0.00469 0.00793 -0.00491 155 2PY 0.00802 -0.00275 -0.00387 -0.00615 -0.00285 156 2PZ -0.00140 -0.00879 -0.00612 0.00225 -0.00360 157 3S -0.00476 0.00134 -0.00547 0.01045 -0.00365 158 3PX -0.00287 0.00052 -0.00129 0.00336 -0.00267 159 3PY 0.00222 -0.00031 -0.00161 -0.00332 -0.00078 160 3PZ -0.00099 -0.00304 -0.00247 0.00080 -0.00067 161 4XX -0.00026 -0.00043 0.00029 -0.00033 -0.00014 162 4YY 0.00088 -0.00032 -0.00009 -0.00015 -0.00015 163 4ZZ -0.00036 0.00073 0.00020 0.00003 0.00051 164 4XY -0.00026 0.00017 0.00013 -0.00020 0.00015 165 4XZ -0.00013 -0.00005 -0.00037 0.00034 -0.00013 166 4YZ -0.00031 0.00046 0.00010 0.00009 0.00008 167 19 H 1S -0.00129 0.00013 0.00073 -0.00056 0.00050 168 2S -0.00230 -0.00008 0.00032 -0.00103 0.00045 169 20 H 1S 0.00020 -0.00008 -0.00020 0.00069 -0.00020 170 2S 0.00034 -0.00068 -0.00106 -0.00060 -0.00080 171 21 H 1S -0.00049 -0.00056 0.00035 -0.00076 0.00041 172 2S -0.00029 -0.00071 0.00059 -0.00225 0.00048 173 22 H 1S -0.00299 0.00693 0.00230 0.00340 0.00201 174 2S -0.00261 0.00697 0.00302 -0.00040 0.00394 175 23 O 1S 0.00001 0.00020 -0.00006 0.00023 0.00018 176 2S 0.00008 -0.00037 0.00040 -0.00059 -0.00012 177 2PX -0.00266 -0.00223 0.00287 -0.00157 0.00168 178 2PY 0.00015 0.00008 -0.00027 0.00017 0.00042 179 2PZ -0.00041 0.00073 0.00197 -0.00150 0.00048 180 3S 0.00052 -0.00063 0.00097 -0.00232 -0.00182 181 3PX -0.00188 -0.00088 0.00246 -0.00164 0.00088 182 3PY -0.00015 -0.00013 0.00007 0.00052 0.00016 183 3PZ -0.00006 0.00058 0.00177 -0.00142 0.00073 184 4XX -0.00023 -0.00009 -0.00014 0.00035 0.00001 185 4YY 0.00013 -0.00003 0.00001 0.00004 0.00009 186 4ZZ -0.00002 0.00018 0.00009 -0.00003 0.00018 187 4XY 0.00005 -0.00016 -0.00003 -0.00013 -0.00004 188 4XZ 0.00001 -0.00015 -0.00006 -0.00012 -0.00001 189 4YZ -0.00013 0.00006 0.00011 0.00001 0.00004 16 17 18 19 20 16 2 C 1S 2.05401 17 2S -0.06265 0.32541 18 2PX -0.00034 -0.00015 0.33893 19 2PY -0.00293 0.00477 0.00068 0.42653 20 2PZ -0.00321 -0.00266 -0.00557 -0.00608 0.40320 21 3S -0.16916 0.26089 0.00903 -0.01897 0.01573 22 3PX -0.00017 -0.00006 0.23322 -0.00086 0.00785 23 3PY 0.00404 -0.02293 -0.00149 0.13636 0.01477 24 3PZ 0.00135 0.00882 0.00385 0.00571 0.13041 25 4XX -0.01087 -0.01584 -0.00023 -0.00029 -0.00048 26 4YY -0.01749 -0.00159 -0.00038 0.01147 0.00423 27 4ZZ -0.01883 0.00060 -0.00024 -0.01819 -0.00027 28 4XY -0.00014 0.00027 0.01311 -0.00030 0.00209 29 4XZ 0.00057 -0.00126 -0.00130 0.00150 -0.00021 30 4YZ 0.00261 -0.00502 0.00220 0.00387 -0.01727 31 3 C 1S 0.01989 -0.03862 -0.00061 -0.08550 -0.00146 32 2S -0.03862 0.06535 0.00006 0.17123 0.00874 33 2PX -0.00061 0.00006 0.31742 -0.00090 0.01911 34 2PY 0.08550 -0.17123 0.00090 -0.31408 -0.01016 35 2PZ -0.00144 0.00871 0.01911 0.01009 0.02815 36 3S -0.00175 0.02836 0.00477 0.13075 -0.01582 37 3PX 0.00020 0.00002 0.22239 -0.00165 0.01233 38 3PY 0.01281 -0.04311 0.00225 -0.08874 0.00201 39 3PZ -0.00142 -0.00152 0.01355 0.01894 0.02767 40 4XX 0.00243 -0.00494 -0.00063 -0.00696 0.00126 41 4YY -0.00592 0.01068 0.00004 0.00498 -0.00085 42 4ZZ 0.00371 -0.00824 -0.00006 -0.01234 0.00023 43 4XY -0.00001 0.00007 -0.01478 -0.00002 -0.00001 44 4XZ -0.00016 0.00033 0.00088 0.00047 0.00004 45 4YZ 0.00030 0.00015 -0.00011 0.00091 -0.01454 46 4 C 1S -0.00335 0.00731 0.00058 0.01074 -0.00478 47 2S 0.00821 -0.01878 -0.00116 -0.03094 0.01414 48 2PX -0.00071 0.00265 -0.03771 0.00340 -0.00282 49 2PY -0.01189 0.02707 0.00133 0.03502 -0.00691 50 2PZ 0.01099 -0.03236 -0.00225 -0.03581 0.01998 51 3S 0.00712 -0.01490 -0.00085 -0.03005 0.03444 52 3PX -0.00114 0.00124 -0.02063 0.00424 -0.00109 53 3PY -0.00464 0.01049 0.00228 0.00242 -0.00094 54 3PZ 0.00858 -0.01978 -0.00589 -0.03802 0.02768 55 4XX 0.00025 -0.00036 -0.00191 -0.00170 0.00049 56 4YY -0.00160 0.00369 0.00030 0.00723 -0.00172 57 4ZZ 0.00067 -0.00178 0.00178 -0.00179 0.00111 58 4XY -0.00005 0.00020 -0.00189 0.00040 -0.00038 59 4XZ -0.00008 0.00014 0.01288 -0.00008 0.00072 60 4YZ 0.00140 -0.00256 -0.00024 -0.00703 0.00140 61 5 C 1S -0.00194 0.00363 0.01481 0.00140 -0.00406 62 2S 0.00366 -0.00568 -0.03414 -0.00376 0.00605 63 2PX -0.00408 0.00537 0.04378 0.00933 -0.00481 64 2PY -0.00385 0.00829 -0.00897 -0.00814 -0.01888 65 2PZ 0.00278 -0.00578 -0.04286 -0.00934 0.00230 66 3S 0.00652 -0.01553 -0.08039 -0.00761 0.02199 67 3PX -0.00292 0.00408 0.02649 0.01253 -0.00091 68 3PY -0.00236 0.00750 -0.02317 -0.00413 -0.01808 69 3PZ -0.00010 -0.00173 -0.01401 -0.00051 0.00483 70 4XX 0.00023 -0.00031 -0.00177 -0.00173 -0.00028 71 4YY -0.00020 0.00033 -0.00226 0.00138 0.00033 72 4ZZ -0.00017 0.00013 0.00469 -0.00068 -0.00048 73 4XY 0.00019 -0.00074 0.00082 -0.00070 0.00053 74 4XZ -0.00032 0.00063 -0.00076 0.00110 -0.00009 75 4YZ -0.00006 0.00051 -0.00168 -0.00083 -0.00078 76 6 C 1S -0.00294 0.00494 0.00831 -0.00238 -0.00807 77 2S 0.00461 -0.01377 -0.02125 0.00531 0.02159 78 2PX -0.00572 0.01510 -0.00248 -0.00333 -0.02729 79 2PY -0.00105 0.00386 0.00268 0.00169 -0.00279 80 2PZ 0.01001 -0.02649 -0.00724 0.01061 0.02879 81 3S 0.01196 -0.01714 -0.06061 0.00421 0.03285 82 3PX -0.00559 0.01120 0.00053 0.00567 -0.02956 83 3PY -0.00134 0.00719 0.02376 -0.00041 -0.01295 84 3PZ 0.00913 -0.01437 0.00651 0.01037 0.01334 85 4XX 0.00054 -0.00183 -0.00187 -0.00013 0.00236 86 4YY 0.00024 -0.00105 -0.00292 0.00141 0.00268 87 4ZZ -0.00203 0.00391 0.00441 -0.00315 -0.00713 88 4XY 0.00015 -0.00062 0.00171 0.00144 0.00216 89 4XZ 0.00083 -0.00207 -0.00311 0.00239 0.00599 90 4YZ -0.00031 0.00095 -0.00054 -0.00026 -0.00111 91 7 H 1S 0.00923 -0.01872 -0.00138 0.03347 0.02121 92 2S 0.00950 -0.01897 -0.00491 0.06095 0.03592 93 8 H 1S -0.06212 0.11653 -0.01624 -0.15016 0.21546 94 2S -0.01589 0.03021 -0.01451 -0.12935 0.19510 95 9 H 1S 0.01298 -0.02619 0.00051 -0.04248 -0.02043 96 2S 0.01528 -0.02532 0.00205 -0.07995 -0.05376 97 10 H 1S -0.00771 0.01679 0.00115 0.02967 -0.00131 98 2S -0.00989 0.02201 0.00013 0.05410 -0.01044 99 11 H 1S -0.00020 -0.00011 0.02175 0.00123 0.00026 100 2S -0.00051 -0.00147 0.05072 0.00227 0.00546 101 12 H 1S 0.00342 -0.00921 -0.01659 0.00395 0.01151 102 2S 0.00368 -0.00887 0.00153 -0.00205 0.02056 103 13 H 1S -0.00783 0.01844 0.00570 -0.01328 -0.02894 104 2S -0.01065 0.02761 0.03783 -0.01923 -0.05636 105 14 H 1S -0.00059 0.00076 -0.00522 -0.00295 -0.00416 106 2S -0.00095 0.00157 0.01948 -0.00843 -0.00588 107 15 C 1S -0.00181 0.00395 -0.01256 0.00135 -0.00608 108 2S 0.00385 -0.00561 0.03328 -0.00431 0.01002 109 2PX 0.00327 -0.00476 0.03937 -0.01028 0.00712 110 2PY -0.00413 0.00771 0.01005 -0.01020 -0.01868 111 2PZ 0.00384 -0.00585 0.04478 -0.01079 0.00946 112 3S 0.00580 -0.01863 0.05051 -0.00343 0.03971 113 3PX 0.00213 -0.00191 0.02638 -0.01530 -0.00061 114 3PY -0.00253 0.00779 0.01784 -0.00473 -0.01560 115 3PZ -0.00003 -0.00453 0.01331 0.00000 0.01247 116 4XX 0.00015 -0.00005 0.00100 -0.00115 -0.00012 117 4YY -0.00014 0.00030 0.00223 0.00162 0.00104 118 4ZZ -0.00007 -0.00003 -0.00412 -0.00124 -0.00123 119 4XY -0.00029 0.00071 0.00104 0.00049 -0.00054 120 4XZ 0.00043 -0.00083 0.00037 -0.00147 0.00015 121 4YZ -0.00010 0.00071 0.00176 -0.00042 -0.00068 122 16 O 1S 0.00024 -0.00018 -0.00130 0.00036 0.00030 123 2S -0.00029 0.00076 0.00171 0.00155 -0.00068 124 2PX -0.00098 0.00235 -0.00016 -0.00203 -0.00244 125 2PY 0.00068 -0.00094 -0.00632 0.00419 0.00427 126 2PZ -0.00118 0.00335 0.00138 -0.00048 0.00065 127 3S -0.00210 0.00117 0.01484 -0.01054 -0.00592 128 3PX -0.00074 0.00243 -0.00160 -0.00469 -0.00463 129 3PY 0.00158 -0.00102 -0.01508 0.00497 0.00308 130 3PZ -0.00181 0.00344 -0.00444 0.00085 -0.00037 131 4XX 0.00027 0.00021 0.00073 0.00051 -0.00009 132 4YY -0.00001 0.00026 0.00117 0.00096 0.00009 133 4ZZ 0.00019 0.00019 -0.00245 0.00099 -0.00035 134 4XY -0.00003 0.00011 0.00008 -0.00006 -0.00021 135 4XZ 0.00002 0.00007 -0.00087 -0.00014 -0.00010 136 4YZ 0.00014 -0.00003 -0.00065 0.00024 0.00011 137 17 C 1S -0.00042 0.00109 -0.00580 0.00115 0.00047 138 2S 0.00047 -0.00270 0.01630 -0.00327 -0.00167 139 2PX 0.00010 -0.00213 0.00836 -0.00350 -0.00358 140 2PY 0.00028 0.00094 0.00268 0.00048 0.00200 141 2PZ 0.00265 -0.00612 0.02286 -0.00051 0.00035 142 3S 0.00157 -0.00091 0.02809 -0.00084 -0.00452 143 3PX 0.00163 0.00022 -0.02596 0.00127 -0.00195 144 3PY 0.00084 -0.00119 0.00097 0.00135 0.00242 145 3PZ 0.00050 -0.00288 0.03105 0.00265 -0.00123 146 4XX -0.00038 0.00005 -0.00205 0.00048 0.00030 147 4YY -0.00013 0.00015 -0.00061 -0.00003 -0.00041 148 4ZZ 0.00022 0.00004 0.00086 -0.00029 -0.00030 149 4XY -0.00003 0.00048 -0.00048 -0.00006 -0.00031 150 4XZ -0.00031 0.00023 -0.00166 0.00003 -0.00031 151 4YZ 0.00007 0.00031 -0.00078 0.00000 0.00009 152 18 C 1S -0.00271 0.00418 -0.00428 -0.00185 -0.00797 153 2S 0.00444 -0.01394 0.01294 0.00499 0.02608 154 2PX 0.00716 -0.01633 0.00359 0.00480 0.03112 155 2PY -0.00043 0.00374 0.00079 0.00431 -0.00079 156 2PZ 0.01026 -0.02620 -0.00309 0.00995 0.03378 157 3S 0.01131 -0.00891 0.03941 0.00155 0.02608 158 3PX 0.00526 -0.01571 0.01670 -0.00537 0.04007 159 3PY -0.00139 0.00781 -0.01129 -0.00060 -0.01843 160 3PZ 0.00931 -0.00987 -0.00046 0.00694 0.00493 161 4XX 0.00065 -0.00156 0.00152 0.00038 0.00356 162 4YY 0.00022 -0.00110 0.00263 0.00166 0.00339 163 4ZZ -0.00226 0.00383 -0.00322 -0.00375 -0.00911 164 4XY -0.00028 0.00078 0.00129 -0.00140 -0.00224 165 4XZ -0.00037 0.00133 -0.00184 -0.00197 -0.00397 166 4YZ -0.00029 0.00089 0.00088 -0.00066 -0.00117 167 19 H 1S -0.00069 -0.00036 -0.01887 0.00004 -0.00311 168 2S -0.00107 -0.00211 -0.04360 0.00052 -0.00059 169 20 H 1S 0.00144 -0.00316 0.01136 -0.00175 -0.00004 170 2S 0.00320 -0.00227 -0.03075 -0.00569 0.00383 171 21 H 1S -0.00061 0.00071 -0.00826 0.00187 0.00170 172 2S -0.00049 0.00079 -0.02955 0.00480 0.00134 173 22 H 1S -0.00726 0.01532 0.00179 -0.01302 -0.02934 174 2S -0.00994 0.02389 -0.01574 -0.01941 -0.06159 175 23 O 1S -0.00049 0.00173 -0.00323 -0.00089 -0.00292 176 2S 0.00147 -0.00255 0.00694 0.00376 0.00310 177 2PX 0.00258 -0.01443 0.01839 0.00376 0.01363 178 2PY 0.00115 -0.00213 0.00157 -0.00301 0.00365 179 2PZ -0.00136 -0.01334 0.01340 0.00253 -0.00008 180 3S -0.00028 -0.01124 0.02130 -0.00280 0.02803 181 3PX 0.00078 -0.01128 0.01259 -0.00043 0.01409 182 3PY 0.00085 -0.00369 0.01084 -0.00268 0.00844 183 3PZ -0.00190 -0.00751 0.00764 0.00196 -0.00282 184 4XX 0.00017 -0.00026 -0.00028 0.00086 0.00011 185 4YY 0.00006 0.00044 0.00125 0.00082 -0.00064 186 4ZZ -0.00028 0.00154 -0.00130 0.00001 -0.00294 187 4XY 0.00012 -0.00072 0.00051 0.00031 0.00098 188 4XZ -0.00010 -0.00018 -0.00161 0.00001 0.00032 189 4YZ -0.00004 -0.00070 0.00103 -0.00002 0.00003 21 22 23 24 25 21 3S 0.26067 22 3PX 0.00486 0.16356 23 3PY -0.01440 -0.00118 0.05538 24 3PZ -0.00227 0.00762 0.00568 0.05078 25 4XX -0.01175 -0.00028 0.00111 -0.00055 0.00091 26 4YY -0.00237 -0.00013 0.00291 0.00136 0.00013 27 4ZZ 0.00248 0.00008 -0.00491 0.00004 0.00008 28 4XY 0.00044 0.00945 -0.00017 0.00105 -0.00005 29 4XZ -0.00139 -0.00023 0.00039 0.00007 0.00003 30 4YZ -0.00691 0.00092 0.00034 -0.00474 0.00031 31 3 C 1S -0.00175 0.00020 -0.01281 -0.00142 0.00243 32 2S 0.02836 0.00002 0.04311 -0.00151 -0.00494 33 2PX 0.00477 0.22239 -0.00226 0.01354 -0.00063 34 2PY -0.13075 0.00165 -0.08873 -0.01897 0.00696 35 2PZ -0.01585 0.01233 -0.00204 0.02767 0.00126 36 3S -0.01842 0.00401 0.02129 -0.00690 -0.00296 37 3PX 0.00401 0.15695 -0.00236 0.00920 -0.00044 38 3PY -0.02129 0.00236 -0.01728 -0.00681 0.00152 39 3PZ -0.00691 0.00920 0.00680 0.01516 0.00051 40 4XX -0.00296 -0.00044 -0.00152 0.00051 0.00032 41 4YY 0.01002 -0.00002 0.00168 0.00026 -0.00043 42 4ZZ -0.00807 0.00001 -0.00440 -0.00021 0.00033 43 4XY -0.00037 -0.01027 0.00010 -0.00023 0.00001 44 4XZ 0.00083 0.00097 0.00026 -0.00005 -0.00001 45 4YZ -0.00309 -0.00059 -0.00132 -0.00400 0.00005 46 4 C 1S -0.00468 0.00000 0.00303 0.00516 -0.00011 47 2S -0.01664 -0.00113 -0.01537 0.00490 0.00022 48 2PX -0.01563 -0.03620 -0.00173 0.00507 0.00016 49 2PY 0.08364 0.00156 0.04550 -0.00340 0.00009 50 2PZ 0.00759 0.00104 0.00931 -0.01937 -0.00078 51 3S -0.00388 -0.00049 -0.01127 0.00999 0.00004 52 3PX -0.00674 -0.01733 0.00009 0.00272 -0.00001 53 3PY 0.03037 0.00165 0.00935 -0.00173 0.00011 54 3PZ -0.00113 -0.00319 -0.00211 -0.00236 -0.00004 55 4XX -0.00166 -0.00139 -0.00197 0.00018 0.00009 56 4YY 0.00578 0.00014 0.00416 -0.00015 -0.00010 57 4ZZ -0.00204 0.00138 -0.00081 -0.00051 -0.00003 58 4XY 0.00023 -0.00101 0.00006 -0.00025 -0.00002 59 4XZ 0.00070 0.00936 -0.00025 0.00049 -0.00002 60 4YZ -0.00318 -0.00020 -0.00238 0.00148 0.00021 61 5 C 1S 0.00526 0.01136 0.00113 -0.00163 -0.00038 62 2S -0.01677 -0.02582 -0.00578 0.00523 0.00072 63 2PX 0.05033 0.03861 0.01650 -0.01975 -0.00053 64 2PY 0.01875 -0.00916 -0.00512 -0.01377 -0.00045 65 2PZ -0.01872 -0.03646 -0.01765 0.00043 0.00065 66 3S -0.03920 -0.05950 -0.01292 0.01010 0.00126 67 3PX 0.02650 0.02247 0.01120 -0.00863 -0.00042 68 3PY 0.01533 -0.01882 0.00037 -0.00987 -0.00021 69 3PZ -0.00738 -0.01225 -0.00670 0.00120 0.00024 70 4XX -0.00116 -0.00129 -0.00182 -0.00007 0.00003 71 4YY 0.00101 -0.00162 0.00134 0.00041 0.00003 72 4ZZ 0.00167 0.00354 0.00048 -0.00093 -0.00008 73 4XY 0.00049 0.00043 0.00024 -0.00069 0.00000 74 4XZ 0.00175 -0.00033 0.00060 -0.00038 0.00001 75 4YZ 0.00086 -0.00118 -0.00114 -0.00074 -0.00004 76 6 C 1S 0.00897 0.00937 -0.00168 -0.00732 -0.00084 77 2S -0.00859 -0.02046 0.00900 0.00955 0.00114 78 2PX -0.00460 0.01116 -0.02113 -0.00154 -0.00014 79 2PY -0.00780 0.00675 0.00177 0.00716 0.00003 80 2PZ -0.03425 -0.01378 0.02836 0.02315 0.00235 81 3S 0.01195 -0.05228 0.01811 0.00564 0.00164 82 3PX -0.00859 0.00802 -0.00901 -0.00162 -0.00033 83 3PY 0.00685 0.01964 0.00287 -0.00048 -0.00024 84 3PZ -0.01005 -0.00117 0.01439 0.00696 0.00123 85 4XX -0.00175 -0.00107 0.00158 0.00140 0.00008 86 4YY -0.00237 -0.00187 0.00000 0.00116 0.00006 87 4ZZ 0.00447 0.00299 -0.00275 -0.00324 -0.00020 88 4XY 0.00060 0.00108 0.00120 0.00008 -0.00002 89 4XZ -0.00222 -0.00148 0.00069 0.00228 0.00012 90 4YZ 0.00129 -0.00022 -0.00120 -0.00094 -0.00007 91 7 H 1S -0.06012 -0.00120 -0.00075 0.01703 0.00027 92 2S -0.05736 -0.00374 0.00577 0.02143 0.00059 93 8 H 1S 0.11618 -0.00415 -0.04552 0.06871 -0.00591 94 2S 0.04691 -0.00342 -0.02993 0.05809 -0.00212 95 9 H 1S -0.04548 -0.00099 -0.02115 -0.00328 0.00113 96 2S -0.04182 -0.00080 -0.03565 -0.01227 0.00162 97 10 H 1S 0.05161 0.00096 0.03057 0.00028 -0.00014 98 2S 0.04664 0.00008 0.03876 0.00016 -0.00033 99 11 H 1S 0.00878 0.01774 0.00958 -0.00144 -0.00021 100 2S 0.01188 0.03833 0.01244 -0.00101 -0.00041 101 12 H 1S -0.01797 -0.00978 0.00279 0.01223 0.00114 102 2S -0.01880 0.00599 0.00072 0.01560 0.00076 103 13 H 1S 0.02649 0.00515 -0.02077 -0.01922 -0.00130 104 2S 0.03464 0.02663 -0.02657 -0.02920 -0.00169 105 14 H 1S 0.01732 -0.00325 -0.00234 -0.01155 0.00008 106 2S 0.01734 0.01456 -0.00467 -0.01053 -0.00008 107 15 C 1S 0.00499 -0.00939 0.00087 -0.00405 -0.00014 108 2S -0.01767 0.02431 -0.00734 0.00992 0.00049 109 2PX -0.02656 0.03208 -0.01496 0.01445 0.00028 110 2PY 0.02715 0.01119 -0.00609 -0.01579 -0.00071 111 2PZ -0.02454 0.03724 -0.02032 0.00885 0.00044 112 3S -0.03953 0.03715 -0.01286 0.02225 0.00095 113 3PX -0.01517 0.02020 -0.01249 0.00573 0.00016 114 3PY 0.02152 0.01502 0.00103 -0.00968 -0.00041 115 3PZ -0.00742 0.01283 -0.00511 0.00441 0.00021 116 4XX -0.00043 0.00035 -0.00153 -0.00005 0.00001 117 4YY 0.00096 0.00165 0.00173 0.00082 0.00003 118 4ZZ 0.00130 -0.00284 0.00003 -0.00154 -0.00007 119 4XY 0.00085 0.00054 -0.00024 0.00003 0.00003 120 4XZ -0.00141 0.00040 -0.00081 0.00046 0.00002 121 4YZ 0.00120 0.00103 -0.00087 -0.00065 0.00000 122 16 O 1S -0.00246 -0.00015 -0.00027 0.00227 0.00012 123 2S 0.00761 -0.00039 0.00152 -0.00597 -0.00049 124 2PX -0.00005 0.00202 -0.00545 -0.00529 0.00004 125 2PY -0.00388 -0.00304 0.01018 0.00195 0.00004 126 2PZ -0.02022 0.00595 -0.00627 0.00579 -0.00020 127 3S 0.00431 0.00551 -0.00315 -0.00605 -0.00042 128 3PX -0.00446 0.00061 -0.00541 -0.00219 -0.00002 129 3PY -0.00480 -0.00896 0.00758 0.00172 0.00001 130 3PZ -0.01085 -0.00018 -0.00285 0.00238 -0.00024 131 4XX 0.00019 0.00072 -0.00011 -0.00021 -0.00002 132 4YY 0.00097 0.00083 0.00006 -0.00014 -0.00002 133 4ZZ 0.00003 -0.00151 0.00062 0.00001 -0.00001 134 4XY 0.00083 0.00009 0.00032 -0.00022 -0.00003 135 4XZ -0.00044 -0.00044 -0.00041 0.00001 0.00000 136 4YZ 0.00054 -0.00067 0.00040 -0.00004 0.00000 137 17 C 1S -0.00036 -0.00432 -0.00033 0.00069 -0.00030 138 2S 0.00565 0.01183 -0.00023 -0.00398 0.00018 139 2PX 0.00911 0.00687 -0.00261 -0.00511 0.00033 140 2PY -0.01585 0.00280 -0.00400 0.00944 0.00004 141 2PZ -0.01207 0.01490 0.00048 0.00627 0.00132 142 3S 0.00573 0.02163 -0.00048 -0.00376 0.00010 143 3PX 0.00636 -0.01843 -0.00008 -0.00439 0.00012 144 3PY -0.00913 0.00213 0.00110 0.00507 0.00009 145 3PZ 0.00144 0.01905 0.00154 -0.00134 0.00051 146 4XX 0.00156 -0.00185 0.00045 -0.00104 0.00000 147 4YY 0.00068 -0.00069 -0.00010 -0.00043 -0.00006 148 4ZZ -0.00248 0.00126 -0.00029 0.00148 0.00005 149 4XY -0.00267 0.00021 -0.00093 0.00116 -0.00004 150 4XZ 0.00016 -0.00130 0.00003 -0.00019 -0.00001 151 4YZ -0.00201 0.00027 -0.00002 0.00097 -0.00003 152 18 C 1S 0.00420 -0.00669 -0.00074 -0.00501 -0.00054 153 2S -0.00214 0.01685 0.00961 0.00881 0.00047 154 2PX -0.01423 0.01417 0.01342 0.01689 -0.00059 155 2PY -0.01736 -0.00582 0.00544 0.01137 0.00054 156 2PZ -0.03857 0.01077 0.02928 0.02890 0.00039 157 3S 0.01763 0.03566 0.01618 0.00621 0.00056 158 3PX 0.00673 0.01395 0.00712 0.00711 0.00023 159 3PY 0.00745 -0.01113 0.00505 -0.00457 0.00002 160 3PZ -0.01067 0.00405 0.01098 0.00585 0.00021 161 4XX -0.00331 0.00154 0.00156 0.00261 0.00005 162 4YY -0.00330 0.00156 -0.00016 0.00202 0.00007 163 4ZZ 0.00672 -0.00305 -0.00258 -0.00522 -0.00015 164 4XY -0.00007 0.00051 -0.00109 -0.00025 0.00002 165 4XZ -0.00252 -0.00017 -0.00058 0.00068 -0.00013 166 4YZ 0.00137 0.00063 -0.00125 -0.00094 -0.00001 167 19 H 1S 0.00980 -0.01375 0.00787 -0.00473 -0.00028 168 2S 0.01218 -0.02985 0.01087 -0.00746 -0.00043 169 20 H 1S -0.01060 0.00959 -0.00053 0.00619 0.00080 170 2S -0.02069 -0.01763 -0.00224 0.01228 0.00065 171 21 H 1S 0.00369 -0.00759 0.00225 -0.00292 -0.00023 172 2S 0.00828 -0.02479 0.00351 -0.00648 -0.00014 173 22 H 1S 0.03764 -0.00326 -0.01885 -0.02642 -0.00042 174 2S 0.04494 -0.01890 -0.02420 -0.03924 -0.00070 175 23 O 1S 0.00579 -0.00077 -0.00004 -0.00463 -0.00009 176 2S -0.01165 0.00195 0.00050 0.00867 0.00024 177 2PX 0.03181 0.00251 0.01090 -0.01572 0.00147 178 2PY 0.01622 0.00769 0.00752 -0.00937 0.00000 179 2PZ 0.07662 -0.01225 0.01212 -0.04213 0.00063 180 3S -0.02221 0.00885 0.00029 0.01984 0.00051 181 3PX 0.02775 0.00002 0.00688 -0.01296 0.00097 182 3PY 0.00759 0.01233 0.00502 -0.00352 0.00007 183 3PZ 0.05489 -0.01094 0.00719 -0.03090 0.00044 184 4XX 0.00055 0.00004 0.00064 -0.00023 0.00000 185 4YY 0.00064 0.00133 0.00045 -0.00049 -0.00003 186 4ZZ 0.00131 -0.00107 -0.00070 -0.00121 -0.00005 187 4XY 0.00107 -0.00002 0.00080 -0.00037 0.00009 188 4XZ 0.00079 -0.00122 0.00053 -0.00029 -0.00001 189 4YZ 0.00291 0.00002 0.00047 -0.00161 0.00004 26 27 28 29 30 26 4YY 0.00087 27 4ZZ -0.00052 0.00126 28 4XY 0.00000 0.00002 0.00068 29 4XZ 0.00006 -0.00006 0.00012 0.00030 30 4YZ 0.00003 -0.00021 -0.00006 0.00005 0.00167 31 3 C 1S -0.00592 0.00371 0.00001 -0.00016 -0.00030 32 2S 0.01068 -0.00824 -0.00007 0.00033 -0.00014 33 2PX 0.00004 -0.00006 0.01478 0.00088 0.00011 34 2PY -0.00498 0.01234 -0.00002 -0.00047 0.00090 35 2PZ -0.00086 0.00024 0.00001 0.00004 0.01454 36 3S 0.01002 -0.00807 0.00037 0.00083 0.00310 37 3PX -0.00002 0.00001 0.01027 0.00097 0.00059 38 3PY -0.00168 0.00440 0.00010 -0.00026 -0.00132 39 3PZ 0.00025 -0.00021 0.00023 -0.00005 0.00400 40 4XX -0.00043 0.00033 -0.00001 -0.00001 -0.00005 41 4YY -0.00008 -0.00009 -0.00001 -0.00003 0.00006 42 4ZZ -0.00009 0.00046 -0.00001 0.00000 0.00001 43 4XY 0.00001 0.00001 -0.00055 0.00005 -0.00013 44 4XZ -0.00003 0.00000 -0.00005 0.00003 -0.00001 45 4YZ -0.00006 -0.00001 -0.00013 0.00001 0.00128 46 4 C 1S -0.00071 -0.00013 -0.00012 0.00000 0.00189 47 2S 0.00137 0.00003 0.00036 0.00016 -0.00402 48 2PX -0.00019 -0.00039 0.00209 0.00025 0.00088 49 2PY -0.00299 -0.00028 -0.00039 -0.00004 0.00573 50 2PZ 0.00315 0.00087 0.00088 -0.00015 -0.01074 51 3S 0.00083 0.00077 -0.00035 -0.00039 -0.00614 52 3PX -0.00009 -0.00014 0.00104 0.00080 0.00024 53 3PY -0.00076 -0.00069 0.00035 0.00026 0.00302 54 3PZ 0.00083 0.00120 0.00036 -0.00024 -0.00537 55 4XX -0.00010 0.00005 -0.00010 -0.00002 0.00027 56 4YY -0.00008 -0.00023 0.00000 0.00001 0.00021 57 4ZZ 0.00029 -0.00001 0.00009 0.00002 -0.00018 58 4XY 0.00002 -0.00001 -0.00022 0.00004 -0.00004 59 4XZ -0.00004 0.00002 0.00050 0.00004 0.00009 60 4YZ -0.00030 0.00031 -0.00003 -0.00001 0.00036 61 5 C 1S -0.00017 0.00011 0.00026 0.00017 -0.00010 62 2S 0.00036 -0.00018 -0.00072 -0.00024 0.00066 63 2PX -0.00002 0.00026 -0.00013 0.00034 -0.00077 64 2PY -0.00128 0.00163 -0.00125 0.00004 0.00018 65 2PZ -0.00053 0.00014 -0.00027 -0.00069 0.00099 66 3S 0.00188 -0.00141 -0.00246 -0.00049 0.00128 67 3PX 0.00009 0.00007 -0.00003 0.00009 -0.00108 68 3PY -0.00156 0.00141 -0.00165 -0.00046 0.00031 69 3PZ -0.00016 -0.00007 0.00038 -0.00023 0.00032 70 4XX -0.00005 0.00006 -0.00009 0.00002 0.00009 71 4YY -0.00007 -0.00003 -0.00010 -0.00005 0.00010 72 4ZZ 0.00007 0.00003 0.00016 0.00005 -0.00026 73 4XY -0.00005 0.00017 -0.00012 -0.00017 -0.00019 74 4XZ -0.00007 0.00001 -0.00014 -0.00001 0.00022 75 4YZ 0.00003 -0.00005 0.00005 0.00010 0.00011 76 6 C 1S 0.00030 -0.00076 0.00094 0.00098 0.00037 77 2S -0.00107 0.00090 -0.00177 -0.00229 -0.00101 78 2PX 0.00176 -0.00442 0.00351 0.00614 0.00189 79 2PY 0.00068 -0.00131 0.00180 0.00098 0.00112 80 2PZ -0.00213 0.00199 -0.00279 -0.00454 -0.00139 81 3S -0.00246 0.00074 -0.00399 -0.00336 -0.00185 82 3PX 0.00096 -0.00179 0.00199 0.00339 0.00193 83 3PY -0.00032 -0.00011 0.00167 0.00055 0.00133 84 3PZ -0.00093 0.00016 -0.00112 -0.00230 -0.00046 85 4XX -0.00018 0.00035 -0.00007 0.00000 -0.00016 86 4YY 0.00028 -0.00025 -0.00005 0.00005 0.00005 87 4ZZ -0.00005 -0.00002 0.00017 0.00011 0.00025 88 4XY 0.00014 0.00003 -0.00009 -0.00015 0.00003 89 4XZ 0.00016 -0.00025 0.00005 0.00024 -0.00024 90 4YZ -0.00002 -0.00001 0.00011 0.00014 0.00000 91 7 H 1S 0.00674 -0.00368 -0.00025 0.00042 0.00567 92 2S 0.00694 -0.00599 -0.00019 0.00060 0.00338 93 8 H 1S -0.00228 0.00728 0.00092 -0.00111 -0.01425 94 2S -0.00187 0.00644 0.00082 -0.00076 -0.01328 95 9 H 1S 0.00141 0.00146 -0.00069 -0.00006 0.00932 96 2S -0.00157 0.00314 -0.00068 -0.00012 0.00963 97 10 H 1S -0.00110 -0.00085 -0.00012 0.00003 0.00192 98 2S -0.00096 -0.00132 -0.00031 -0.00005 0.00247 99 11 H 1S 0.00023 0.00041 -0.00001 0.00013 -0.00129 100 2S 0.00020 0.00055 0.00139 0.00008 -0.00262 101 12 H 1S -0.00047 -0.00067 0.00002 0.00099 -0.00067 102 2S -0.00032 -0.00012 0.00133 0.00178 -0.00124 103 13 H 1S 0.00032 -0.00055 0.00104 0.00172 0.00103 104 2S 0.00007 -0.00077 0.00222 0.00174 0.00245 105 14 H 1S -0.00044 0.00067 -0.00095 -0.00031 0.00041 106 2S -0.00072 0.00102 -0.00019 -0.00024 0.00073 107 15 C 1S -0.00003 0.00025 -0.00009 -0.00018 -0.00008 108 2S 0.00027 -0.00032 0.00039 0.00009 0.00090 109 2PX 0.00000 0.00030 0.00029 0.00052 0.00091 110 2PY -0.00148 0.00186 0.00094 -0.00018 0.00030 111 2PZ -0.00029 0.00053 -0.00011 0.00055 0.00121 112 3S 0.00178 -0.00161 0.00163 0.00082 0.00060 113 3PX -0.00038 0.00038 0.00088 0.00032 0.00161 114 3PY -0.00148 0.00157 0.00092 0.00007 0.00072 115 3PZ -0.00004 0.00015 0.00011 0.00067 -0.00028 116 4XX -0.00007 0.00007 0.00008 -0.00002 0.00014 117 4YY -0.00003 -0.00003 0.00009 0.00006 0.00012 118 4ZZ 0.00007 0.00001 -0.00012 -0.00006 -0.00032 119 4XY 0.00004 -0.00015 -0.00010 -0.00008 0.00018 120 4XZ 0.00005 0.00003 -0.00010 0.00001 -0.00016 121 4YZ 0.00005 -0.00013 -0.00008 -0.00014 0.00014 122 16 O 1S -0.00001 0.00001 -0.00020 0.00007 -0.00015 123 2S -0.00006 -0.00013 0.00045 -0.00003 0.00021 124 2PX -0.00053 0.00058 0.00119 0.00004 0.00072 125 2PY 0.00087 -0.00044 -0.00008 0.00005 -0.00017 126 2PZ 0.00023 -0.00046 0.00096 0.00008 0.00037 127 3S -0.00033 -0.00014 0.00089 -0.00047 0.00138 128 3PX -0.00044 0.00060 0.00082 -0.00007 0.00073 129 3PY 0.00080 -0.00041 -0.00047 0.00016 -0.00032 130 3PZ 0.00024 -0.00039 0.00059 -0.00002 0.00021 131 4XX -0.00001 0.00000 0.00001 0.00002 0.00001 132 4YY -0.00002 0.00000 0.00006 0.00004 -0.00003 133 4ZZ 0.00003 -0.00001 -0.00004 0.00004 -0.00012 134 4XY -0.00001 0.00002 -0.00001 0.00001 -0.00005 135 4XZ 0.00001 0.00000 -0.00007 0.00000 0.00002 136 4YZ 0.00003 -0.00001 -0.00007 -0.00002 -0.00001 137 17 C 1S 0.00004 -0.00009 -0.00027 -0.00017 0.00002 138 2S -0.00030 0.00023 0.00081 0.00035 0.00005 139 2PX -0.00025 0.00028 0.00045 0.00037 0.00001 140 2PY -0.00022 -0.00007 -0.00019 -0.00044 -0.00023 141 2PZ -0.00030 -0.00063 0.00070 -0.00026 0.00008 142 3S -0.00024 0.00031 0.00143 0.00050 0.00003 143 3PX -0.00008 -0.00011 -0.00106 -0.00002 -0.00010 144 3PY 0.00012 0.00009 -0.00008 -0.00016 -0.00018 145 3PZ -0.00014 -0.00076 0.00115 -0.00027 0.00023 146 4XX -0.00001 -0.00007 -0.00009 -0.00002 0.00002 147 4YY 0.00000 -0.00006 -0.00002 0.00001 0.00000 148 4ZZ 0.00002 0.00011 0.00003 0.00002 -0.00003 149 4XY 0.00000 0.00006 0.00005 0.00001 0.00002 150 4XZ -0.00001 -0.00003 -0.00007 -0.00001 -0.00001 151 4YZ 0.00006 0.00010 0.00006 0.00006 -0.00001 152 18 C 1S 0.00009 -0.00136 -0.00107 -0.00100 0.00012 153 2S -0.00085 0.00198 0.00212 0.00273 -0.00082 154 2PX -0.00184 0.00476 0.00317 0.00373 -0.00182 155 2PY 0.00086 -0.00196 -0.00182 -0.00115 0.00079 156 2PZ -0.00209 0.00457 0.00345 0.00555 -0.00126 157 3S -0.00199 0.00209 0.00284 0.00253 -0.00018 158 3PX -0.00091 0.00155 0.00166 0.00116 -0.00226 159 3PY -0.00030 -0.00032 -0.00141 -0.00065 0.00120 160 3PZ -0.00097 0.00128 0.00112 0.00223 0.00021 161 4XX -0.00007 0.00034 0.00003 -0.00014 -0.00019 162 4YY 0.00029 -0.00032 0.00005 -0.00003 0.00007 163 4ZZ -0.00015 -0.00004 -0.00018 -0.00008 0.00028 164 4XY -0.00015 -0.00006 -0.00008 -0.00014 -0.00003 165 4XZ -0.00014 0.00047 0.00008 0.00019 0.00013 166 4YZ -0.00006 0.00000 -0.00011 -0.00013 -0.00004 167 19 H 1S 0.00000 0.00032 0.00035 -0.00003 -0.00127 168 2S 0.00000 0.00065 -0.00029 0.00027 -0.00287 169 20 H 1S -0.00016 0.00014 0.00038 0.00009 -0.00006 170 2S -0.00002 0.00079 -0.00141 0.00009 -0.00035 171 21 H 1S 0.00001 -0.00027 -0.00036 -0.00019 0.00005 172 2S 0.00002 -0.00078 -0.00136 -0.00052 0.00006 173 22 H 1S 0.00005 -0.00124 -0.00109 -0.00176 0.00093 174 2S -0.00037 -0.00161 -0.00238 -0.00209 0.00224 175 23 O 1S 0.00021 0.00043 0.00005 0.00024 0.00018 176 2S -0.00033 -0.00091 -0.00008 -0.00044 -0.00024 177 2PX -0.00080 -0.00178 -0.00039 -0.00086 -0.00029 178 2PY 0.00077 0.00134 0.00048 0.00083 -0.00017 179 2PZ -0.00133 -0.00292 -0.00020 -0.00012 0.00054 180 3S -0.00036 -0.00093 0.00022 -0.00141 -0.00173 181 3PX -0.00054 -0.00122 -0.00039 -0.00090 -0.00064 182 3PY 0.00056 0.00101 0.00082 0.00051 -0.00033 183 3PZ -0.00075 -0.00251 -0.00050 -0.00048 0.00056 184 4XX -0.00006 0.00004 0.00009 0.00016 0.00000 185 4YY 0.00009 0.00004 0.00005 0.00004 0.00007 186 4ZZ 0.00000 -0.00006 -0.00012 -0.00007 0.00010 187 4XY -0.00001 -0.00007 -0.00004 -0.00002 -0.00002 188 4XZ -0.00004 0.00003 -0.00001 0.00008 -0.00002 189 4YZ -0.00008 -0.00007 0.00003 0.00002 0.00000 31 32 33 34 35 31 3 C 1S 2.05401 32 2S -0.06265 0.32541 33 2PX -0.00034 -0.00015 0.33893 34 2PY 0.00293 -0.00477 -0.00068 0.42653 35 2PZ -0.00321 -0.00266 -0.00557 0.00609 0.40321 36 3S -0.16916 0.26089 0.00903 0.01896 0.01574 37 3PX -0.00017 -0.00006 0.23322 0.00086 0.00785 38 3PY -0.00404 0.02293 0.00149 0.13636 -0.01476 39 3PZ 0.00135 0.00882 0.00385 -0.00570 0.13040 40 4XX -0.01087 -0.01584 -0.00023 0.00029 -0.00048 41 4YY -0.01749 -0.00159 -0.00038 -0.01147 0.00422 42 4ZZ -0.01883 0.00061 -0.00024 0.01820 -0.00026 43 4XY 0.00014 -0.00027 -0.01311 -0.00030 -0.00209 44 4XZ 0.00057 -0.00126 -0.00130 -0.00150 -0.00021 45 4YZ -0.00261 0.00502 -0.00220 0.00386 0.01728 46 4 C 1S 0.01229 -0.02407 -0.00378 -0.02725 0.05737 47 2S -0.02036 0.03891 0.00987 0.05967 -0.11571 48 2PX 0.00415 -0.01097 0.05069 -0.01066 0.02133 49 2PY 0.02832 -0.05618 -0.00803 -0.05424 0.11417 50 2PZ -0.06377 0.13462 0.02180 0.13971 -0.25790 51 3S -0.00868 0.02427 -0.00421 0.04294 -0.13379 52 3PX 0.00087 -0.00265 0.02265 -0.00575 0.00615 53 3PY 0.01255 -0.02658 0.00596 -0.01445 0.05292 54 3PZ -0.01475 0.03742 0.00830 0.07193 -0.10684 55 4XX 0.00259 -0.00590 -0.00235 -0.00249 0.00808 56 4YY 0.00129 -0.00254 0.00010 -0.00953 0.00188 57 4ZZ -0.00558 0.01021 0.00200 0.00905 -0.00320 58 4XY -0.00031 0.00067 -0.00436 -0.00019 -0.00097 59 4XZ 0.00074 -0.00146 0.01097 -0.00103 0.00194 60 4YZ 0.00435 -0.00847 -0.00104 0.00345 0.01090 61 5 C 1S -0.00294 0.00494 0.00831 0.00238 -0.00807 62 2S 0.00461 -0.01377 -0.02125 -0.00531 0.02159 63 2PX -0.00572 0.01510 -0.00248 0.00334 -0.02729 64 2PY 0.00105 -0.00385 -0.00268 0.00169 0.00278 65 2PZ 0.01001 -0.02649 -0.00724 -0.01062 0.02879 66 3S 0.01196 -0.01714 -0.06061 -0.00422 0.03285 67 3PX -0.00559 0.01120 0.00053 -0.00566 -0.02956 68 3PY 0.00134 -0.00719 -0.02376 -0.00041 0.01294 69 3PZ 0.00913 -0.01437 0.00651 -0.01037 0.01334 70 4XX 0.00054 -0.00183 -0.00187 0.00013 0.00236 71 4YY 0.00024 -0.00105 -0.00292 -0.00141 0.00268 72 4ZZ -0.00203 0.00391 0.00441 0.00315 -0.00713 73 4XY -0.00015 0.00062 -0.00171 0.00144 -0.00216 74 4XZ 0.00083 -0.00207 -0.00311 -0.00239 0.00599 75 4YZ 0.00031 -0.00095 0.00054 -0.00026 0.00112 76 6 C 1S -0.00194 0.00363 0.01481 -0.00140 -0.00406 77 2S 0.00366 -0.00568 -0.03414 0.00376 0.00605 78 2PX -0.00408 0.00537 0.04378 -0.00933 -0.00481 79 2PY 0.00385 -0.00829 0.00898 -0.00815 0.01888 80 2PZ 0.00278 -0.00579 -0.04286 0.00933 0.00231 81 3S 0.00652 -0.01553 -0.08039 0.00760 0.02199 82 3PX -0.00292 0.00408 0.02649 -0.01253 -0.00091 83 3PY 0.00236 -0.00750 0.02317 -0.00413 0.01808 84 3PZ -0.00010 -0.00173 -0.01400 0.00051 0.00483 85 4XX 0.00023 -0.00031 -0.00177 0.00173 -0.00028 86 4YY -0.00020 0.00033 -0.00226 -0.00137 0.00033 87 4ZZ -0.00017 0.00013 0.00469 0.00068 -0.00048 88 4XY -0.00019 0.00074 -0.00082 -0.00070 -0.00053 89 4XZ -0.00032 0.00063 -0.00076 -0.00110 -0.00009 90 4YZ 0.00006 -0.00051 0.00168 -0.00083 0.00078 91 7 H 1S -0.00771 0.01679 0.00115 -0.02967 -0.00132 92 2S -0.00989 0.02201 0.00013 -0.05409 -0.01045 93 8 H 1S 0.01298 -0.02619 0.00051 0.04249 -0.02042 94 2S 0.01528 -0.02532 0.00205 0.07996 -0.05374 95 9 H 1S -0.06212 0.11653 -0.01624 0.15011 0.21550 96 2S -0.01589 0.03021 -0.01451 0.12931 0.19513 97 10 H 1S 0.00923 -0.01872 -0.00138 -0.03348 0.02120 98 2S 0.00950 -0.01897 -0.00491 -0.06096 0.03590 99 11 H 1S -0.00783 0.01844 0.00570 0.01329 -0.02894 100 2S -0.01065 0.02761 0.03783 0.01924 -0.05635 101 12 H 1S -0.00059 0.00076 -0.00522 0.00295 -0.00416 102 2S -0.00095 0.00157 0.01948 0.00843 -0.00587 103 13 H 1S -0.00020 -0.00011 0.02175 -0.00123 0.00026 104 2S -0.00051 -0.00147 0.05072 -0.00227 0.00546 105 14 H 1S 0.00342 -0.00921 -0.01659 -0.00395 0.01151 106 2S 0.00368 -0.00887 0.00153 0.00204 0.02056 107 15 C 1S -0.00271 0.00418 -0.00428 0.00185 -0.00797 108 2S 0.00444 -0.01394 0.01294 -0.00499 0.02608 109 2PX 0.00716 -0.01633 0.00360 -0.00481 0.03112 110 2PY 0.00043 -0.00374 -0.00079 0.00431 0.00079 111 2PZ 0.01026 -0.02620 -0.00309 -0.00996 0.03378 112 3S 0.01131 -0.00891 0.03941 -0.00155 0.02608 113 3PX 0.00526 -0.01571 0.01670 0.00537 0.04007 114 3PY 0.00139 -0.00780 0.01129 -0.00060 0.01842 115 3PZ 0.00931 -0.00988 -0.00045 -0.00694 0.00494 116 4XX 0.00065 -0.00156 0.00152 -0.00038 0.00356 117 4YY 0.00022 -0.00110 0.00263 -0.00166 0.00339 118 4ZZ -0.00226 0.00383 -0.00322 0.00375 -0.00911 119 4XY 0.00028 -0.00078 -0.00129 -0.00140 0.00224 120 4XZ -0.00037 0.00133 -0.00184 0.00197 -0.00397 121 4YZ 0.00029 -0.00089 -0.00088 -0.00066 0.00117 122 16 O 1S -0.00049 0.00173 -0.00323 0.00089 -0.00292 123 2S 0.00147 -0.00255 0.00694 -0.00376 0.00310 124 2PX 0.00258 -0.01443 0.01839 -0.00376 0.01363 125 2PY -0.00115 0.00214 -0.00157 -0.00301 -0.00365 126 2PZ -0.00136 -0.01334 0.01340 -0.00253 -0.00008 127 3S -0.00028 -0.01124 0.02130 0.00279 0.02804 128 3PX 0.00078 -0.01128 0.01259 0.00043 0.01409 129 3PY -0.00085 0.00369 -0.01084 -0.00268 -0.00844 130 3PZ -0.00190 -0.00751 0.00764 -0.00196 -0.00282 131 4XX 0.00017 -0.00026 -0.00028 -0.00086 0.00011 132 4YY 0.00006 0.00044 0.00125 -0.00082 -0.00064 133 4ZZ -0.00028 0.00154 -0.00130 -0.00001 -0.00294 134 4XY -0.00012 0.00072 -0.00051 0.00031 -0.00098 135 4XZ -0.00010 -0.00018 -0.00161 -0.00001 0.00032 136 4YZ 0.00004 0.00070 -0.00103 -0.00002 -0.00003 137 17 C 1S -0.00042 0.00109 -0.00580 -0.00115 0.00047 138 2S 0.00047 -0.00270 0.01630 0.00327 -0.00167 139 2PX 0.00010 -0.00213 0.00836 0.00350 -0.00358 140 2PY -0.00028 -0.00094 -0.00268 0.00048 -0.00200 141 2PZ 0.00265 -0.00612 0.02285 0.00051 0.00035 142 3S 0.00157 -0.00091 0.02809 0.00084 -0.00452 143 3PX 0.00163 0.00022 -0.02596 -0.00127 -0.00195 144 3PY -0.00084 0.00119 -0.00098 0.00135 -0.00242 145 3PZ 0.00050 -0.00288 0.03105 -0.00265 -0.00123 146 4XX -0.00038 0.00005 -0.00205 -0.00048 0.00030 147 4YY -0.00013 0.00015 -0.00061 0.00003 -0.00041 148 4ZZ 0.00022 0.00004 0.00086 0.00029 -0.00030 149 4XY 0.00003 -0.00048 0.00048 -0.00006 0.00031 150 4XZ -0.00031 0.00023 -0.00166 -0.00003 -0.00031 151 4YZ -0.00007 -0.00031 0.00078 0.00000 -0.00009 152 18 C 1S -0.00181 0.00395 -0.01256 -0.00135 -0.00608 153 2S 0.00385 -0.00561 0.03328 0.00431 0.01002 154 2PX 0.00327 -0.00476 0.03937 0.01028 0.00712 155 2PY 0.00412 -0.00771 -0.01006 -0.01020 0.01867 156 2PZ 0.00384 -0.00585 0.04478 0.01078 0.00947 157 3S 0.00580 -0.01863 0.05051 0.00343 0.03971 158 3PX 0.00213 -0.00191 0.02638 0.01530 -0.00061 159 3PY 0.00253 -0.00779 -0.01784 -0.00473 0.01560 160 3PZ -0.00003 -0.00453 0.01331 -0.00001 0.01248 161 4XX 0.00015 -0.00005 0.00100 0.00115 -0.00012 162 4YY -0.00014 0.00030 0.00223 -0.00162 0.00104 163 4ZZ -0.00007 -0.00003 -0.00413 0.00124 -0.00123 164 4XY 0.00029 -0.00071 -0.00104 0.00049 0.00054 165 4XZ 0.00043 -0.00083 0.00037 0.00147 0.00015 166 4YZ 0.00010 -0.00071 -0.00176 -0.00042 0.00068 167 19 H 1S -0.00726 0.01532 0.00179 0.01303 -0.02934 168 2S -0.00994 0.02389 -0.01574 0.01942 -0.06158 169 20 H 1S 0.00144 -0.00316 0.01136 0.00175 -0.00004 170 2S 0.00320 -0.00227 -0.03075 0.00569 0.00383 171 21 H 1S -0.00061 0.00071 -0.00826 -0.00187 0.00170 172 2S -0.00049 0.00079 -0.02955 -0.00480 0.00134 173 22 H 1S -0.00069 -0.00036 -0.01887 -0.00004 -0.00311 174 2S -0.00107 -0.00211 -0.04360 -0.00052 -0.00059 175 23 O 1S 0.00024 -0.00018 -0.00130 -0.00036 0.00030 176 2S -0.00029 0.00076 0.00171 -0.00155 -0.00068 177 2PX -0.00098 0.00235 -0.00016 0.00203 -0.00244 178 2PY -0.00068 0.00094 0.00632 0.00419 -0.00427 179 2PZ -0.00118 0.00335 0.00138 0.00048 0.00065 180 3S -0.00210 0.00117 0.01484 0.01054 -0.00592 181 3PX -0.00074 0.00243 -0.00160 0.00469 -0.00463 182 3PY -0.00158 0.00102 0.01508 0.00497 -0.00308 183 3PZ -0.00181 0.00344 -0.00444 -0.00085 -0.00037 184 4XX 0.00027 0.00021 0.00073 -0.00051 -0.00009 185 4YY -0.00001 0.00026 0.00117 -0.00096 0.00009 186 4ZZ 0.00019 0.00019 -0.00245 -0.00099 -0.00035 187 4XY 0.00003 -0.00011 -0.00007 -0.00006 0.00021 188 4XZ 0.00002 0.00007 -0.00087 0.00014 -0.00010 189 4YZ -0.00014 0.00003 0.00066 0.00024 -0.00011 36 37 38 39 40 36 3S 0.26067 37 3PX 0.00486 0.16356 38 3PY 0.01440 0.00118 0.05538 39 3PZ -0.00227 0.00762 -0.00568 0.05078 40 4XX -0.01175 -0.00028 -0.00111 -0.00055 0.00091 41 4YY -0.00237 -0.00013 -0.00291 0.00136 0.00013 42 4ZZ 0.00248 0.00008 0.00491 0.00004 0.00008 43 4XY -0.00044 -0.00945 -0.00017 -0.00105 0.00005 44 4XZ -0.00139 -0.00023 -0.00039 0.00007 0.00003 45 4YZ 0.00690 -0.00092 0.00034 0.00474 -0.00031 46 4 C 1S 0.01870 -0.00074 -0.00696 -0.00129 0.00131 47 2S 0.00331 0.00413 0.01142 -0.02310 -0.00272 48 2PX 0.00874 0.01045 -0.01081 -0.00262 0.00157 49 2PY -0.08896 -0.00432 0.00249 0.04015 0.00211 50 2PZ 0.09973 0.00439 0.08257 -0.08393 -0.00499 51 3S -0.04647 0.00150 0.00990 -0.01124 -0.00202 52 3PX 0.00545 0.00629 -0.00500 -0.00245 0.00059 53 3PY -0.01531 0.00219 -0.00258 0.00838 0.00106 54 3PZ 0.02864 -0.00124 0.03676 -0.03587 -0.00105 55 4XX -0.00216 -0.00155 -0.00284 0.00205 0.00032 56 4YY -0.00655 0.00002 -0.00189 0.00169 0.00009 57 4ZZ 0.01143 0.00145 0.00424 -0.00202 -0.00044 58 4XY -0.00002 -0.00228 0.00006 -0.00007 -0.00006 59 4XZ -0.00130 0.00853 -0.00050 0.00120 0.00003 60 4YZ -0.00687 -0.00032 -0.00048 0.00366 0.00036 61 5 C 1S 0.00897 0.00937 0.00168 -0.00732 -0.00084 62 2S -0.00859 -0.02046 -0.00900 0.00955 0.00114 63 2PX -0.00460 0.01116 0.02113 -0.00153 -0.00014 64 2PY 0.00781 -0.00675 0.00178 -0.00716 -0.00004 65 2PZ -0.03425 -0.01378 -0.02837 0.02314 0.00235 66 3S 0.01195 -0.05228 -0.01812 0.00564 0.00164 67 3PX -0.00859 0.00802 0.00901 -0.00162 -0.00033 68 3PY -0.00685 -0.01964 0.00287 0.00048 0.00024 69 3PZ -0.01005 -0.00118 -0.01439 0.00695 0.00123 70 4XX -0.00175 -0.00107 -0.00158 0.00140 0.00008 71 4YY -0.00237 -0.00187 0.00000 0.00116 0.00006 72 4ZZ 0.00447 0.00299 0.00275 -0.00324 -0.00020 73 4XY -0.00060 -0.00108 0.00120 -0.00008 0.00002 74 4XZ -0.00222 -0.00148 -0.00069 0.00228 0.00012 75 4YZ -0.00129 0.00022 -0.00120 0.00094 0.00007 76 6 C 1S 0.00526 0.01136 -0.00113 -0.00163 -0.00038 77 2S -0.01677 -0.02582 0.00578 0.00523 0.00072 78 2PX 0.05033 0.03861 -0.01650 -0.01975 -0.00053 79 2PY -0.01875 0.00917 -0.00513 0.01377 0.00045 80 2PZ -0.01872 -0.03646 0.01765 0.00043 0.00065 81 3S -0.03920 -0.05950 0.01292 0.01010 0.00126 82 3PX 0.02650 0.02247 -0.01120 -0.00863 -0.00042 83 3PY -0.01532 0.01882 0.00037 0.00987 0.00021 84 3PZ -0.00738 -0.01224 0.00670 0.00121 0.00024 85 4XX -0.00116 -0.00129 0.00182 -0.00006 0.00003 86 4YY 0.00101 -0.00162 -0.00134 0.00040 0.00003 87 4ZZ 0.00167 0.00354 -0.00048 -0.00093 -0.00008 88 4XY -0.00049 -0.00043 0.00024 0.00069 0.00000 89 4XZ 0.00175 -0.00033 -0.00060 -0.00038 0.00001 90 4YZ -0.00086 0.00118 -0.00114 0.00074 0.00004 91 7 H 1S 0.05161 0.00096 -0.03057 0.00027 -0.00014 92 2S 0.04664 0.00008 -0.03876 0.00015 -0.00033 93 8 H 1S -0.04548 -0.00099 0.02115 -0.00327 0.00113 94 2S -0.04182 -0.00080 0.03565 -0.01227 0.00162 95 9 H 1S 0.11618 -0.00415 0.04550 0.06872 -0.00591 96 2S 0.04691 -0.00342 0.02992 0.05810 -0.00212 97 10 H 1S -0.06012 -0.00120 0.00075 0.01703 0.00027 98 2S -0.05736 -0.00374 -0.00577 0.02143 0.00059 99 11 H 1S 0.02649 0.00515 0.02077 -0.01921 -0.00130 100 2S 0.03464 0.02663 0.02658 -0.02920 -0.00169 101 12 H 1S 0.01732 -0.00325 0.00234 -0.01155 0.00008 102 2S 0.01734 0.01456 0.00468 -0.01053 -0.00008 103 13 H 1S 0.00878 0.01774 -0.00958 -0.00145 -0.00021 104 2S 0.01188 0.03833 -0.01244 -0.00102 -0.00041 105 14 H 1S -0.01797 -0.00978 -0.00279 0.01223 0.00114 106 2S -0.01880 0.00599 -0.00072 0.01560 0.00076 107 15 C 1S 0.00420 -0.00669 0.00074 -0.00501 -0.00054 108 2S -0.00214 0.01685 -0.00961 0.00881 0.00047 109 2PX -0.01423 0.01417 -0.01342 0.01689 -0.00059 110 2PY 0.01737 0.00581 0.00545 -0.01138 -0.00054 111 2PZ -0.03857 0.01077 -0.02929 0.02889 0.00039 112 3S 0.01763 0.03566 -0.01619 0.00621 0.00056 113 3PX 0.00673 0.01395 -0.00712 0.00711 0.00023 114 3PY -0.00745 0.01113 0.00506 0.00457 -0.00002 115 3PZ -0.01067 0.00405 -0.01098 0.00585 0.00021 116 4XX -0.00331 0.00154 -0.00156 0.00261 0.00005 117 4YY -0.00330 0.00156 0.00016 0.00202 0.00007 118 4ZZ 0.00672 -0.00305 0.00258 -0.00522 -0.00015 119 4XY 0.00007 -0.00051 -0.00109 0.00025 -0.00002 120 4XZ -0.00252 -0.00017 0.00058 0.00068 -0.00013 121 4YZ -0.00137 -0.00063 -0.00125 0.00094 0.00001 122 16 O 1S 0.00579 -0.00077 0.00004 -0.00463 -0.00009 123 2S -0.01165 0.00195 -0.00050 0.00867 0.00024 124 2PX 0.03181 0.00251 -0.01090 -0.01572 0.00147 125 2PY -0.01623 -0.00769 0.00752 0.00939 0.00000 126 2PZ 0.07661 -0.01225 -0.01211 -0.04213 0.00063 127 3S -0.02221 0.00885 -0.00030 0.01984 0.00051 128 3PX 0.02775 0.00002 -0.00687 -0.01296 0.00097 129 3PY -0.00760 -0.01233 0.00503 0.00353 -0.00007 130 3PZ 0.05489 -0.01095 -0.00718 -0.03090 0.00044 131 4XX 0.00055 0.00004 -0.00064 -0.00023 0.00000 132 4YY 0.00064 0.00133 -0.00045 -0.00049 -0.00003 133 4ZZ 0.00131 -0.00107 0.00070 -0.00121 -0.00005 134 4XY -0.00107 0.00002 0.00080 0.00037 -0.00009 135 4XZ 0.00079 -0.00122 -0.00053 -0.00029 -0.00001 136 4YZ -0.00291 -0.00002 0.00047 0.00161 -0.00004 137 17 C 1S -0.00036 -0.00432 0.00033 0.00069 -0.00030 138 2S 0.00565 0.01183 0.00023 -0.00398 0.00018 139 2PX 0.00911 0.00687 0.00261 -0.00511 0.00033 140 2PY 0.01585 -0.00280 -0.00400 -0.00944 -0.00004 141 2PZ -0.01207 0.01490 -0.00048 0.00627 0.00132 142 3S 0.00573 0.02163 0.00049 -0.00376 0.00010 143 3PX 0.00636 -0.01843 0.00008 -0.00439 0.00012 144 3PY 0.00913 -0.00213 0.00110 -0.00507 -0.00009 145 3PZ 0.00145 0.01905 -0.00154 -0.00134 0.00051 146 4XX 0.00156 -0.00185 -0.00045 -0.00104 0.00000 147 4YY 0.00068 -0.00069 0.00010 -0.00043 -0.00006 148 4ZZ -0.00247 0.00126 0.00028 0.00148 0.00005 149 4XY 0.00267 -0.00021 -0.00093 -0.00117 0.00004 150 4XZ 0.00016 -0.00130 -0.00003 -0.00019 -0.00001 151 4YZ 0.00201 -0.00027 -0.00002 -0.00097 0.00003 152 18 C 1S 0.00499 -0.00939 -0.00087 -0.00405 -0.00014 153 2S -0.01767 0.02431 0.00734 0.00992 0.00049 154 2PX -0.02656 0.03208 0.01496 0.01446 0.00028 155 2PY -0.02714 -0.01120 -0.00610 0.01579 0.00071 156 2PZ -0.02455 0.03723 0.02032 0.00886 0.00044 157 3S -0.03953 0.03715 0.01286 0.02226 0.00095 158 3PX -0.01517 0.02020 0.01249 0.00573 0.00016 159 3PY -0.02152 -0.01502 0.00103 0.00968 0.00041 160 3PZ -0.00743 0.01282 0.00511 0.00441 0.00021 161 4XX -0.00043 0.00035 0.00153 -0.00005 0.00001 162 4YY 0.00096 0.00165 -0.00173 0.00082 0.00003 163 4ZZ 0.00130 -0.00284 -0.00003 -0.00154 -0.00007 164 4XY -0.00085 -0.00054 -0.00024 -0.00003 -0.00003 165 4XZ -0.00141 0.00040 0.00081 0.00046 0.00002 166 4YZ -0.00120 -0.00103 -0.00087 0.00065 0.00000 167 19 H 1S 0.03764 -0.00326 0.01886 -0.02642 -0.00042 168 2S 0.04494 -0.01890 0.02421 -0.03923 -0.00070 169 20 H 1S -0.01060 0.00959 0.00053 0.00619 0.00080 170 2S -0.02069 -0.01763 0.00223 0.01228 0.00065 171 21 H 1S 0.00369 -0.00759 -0.00225 -0.00292 -0.00023 172 2S 0.00828 -0.02479 -0.00351 -0.00648 -0.00014 173 22 H 1S 0.00980 -0.01375 -0.00786 -0.00473 -0.00028 174 2S 0.01218 -0.02985 -0.01087 -0.00746 -0.00043 175 23 O 1S -0.00246 -0.00015 0.00027 0.00227 0.00012 176 2S 0.00761 -0.00039 -0.00152 -0.00598 -0.00049 177 2PX -0.00005 0.00202 0.00545 -0.00529 0.00004 178 2PY 0.00388 0.00303 0.01018 -0.00195 -0.00004 179 2PZ -0.02022 0.00595 0.00627 0.00579 -0.00020 180 3S 0.00431 0.00551 0.00315 -0.00605 -0.00042 181 3PX -0.00446 0.00061 0.00541 -0.00219 -0.00002 182 3PY 0.00480 0.00896 0.00758 -0.00172 -0.00001 183 3PZ -0.01085 -0.00018 0.00285 0.00238 -0.00024 184 4XX 0.00019 0.00072 0.00011 -0.00021 -0.00002 185 4YY 0.00097 0.00083 -0.00006 -0.00014 -0.00002 186 4ZZ 0.00003 -0.00151 -0.00062 0.00001 -0.00001 187 4XY -0.00083 -0.00009 0.00032 0.00022 0.00003 188 4XZ -0.00044 -0.00044 0.00041 0.00001 0.00000 189 4YZ -0.00054 0.00067 0.00040 0.00004 0.00000 41 42 43 44 45 41 4YY 0.00087 42 4ZZ -0.00052 0.00126 43 4XY 0.00000 -0.00002 0.00068 44 4XZ 0.00006 -0.00006 -0.00012 0.00030 45 4YZ -0.00003 0.00021 -0.00006 -0.00005 0.00167 46 4 C 1S 0.00115 -0.00453 -0.00035 0.00042 0.00436 47 2S -0.00281 0.00878 0.00061 -0.00098 -0.00804 48 2PX 0.00005 -0.00157 0.00480 -0.00985 0.00103 49 2PY 0.01111 -0.00903 0.00008 0.00098 -0.00343 50 2PZ -0.00411 0.00143 0.00098 -0.00112 -0.01047 51 3S -0.00213 0.00877 0.00024 0.00029 -0.00975 52 3PX 0.00013 -0.00058 0.00230 -0.00403 0.00019 53 3PY 0.00403 -0.00360 0.00008 -0.00012 -0.00112 54 3PZ -0.00219 0.00065 0.00075 -0.00079 -0.00523 55 4XX -0.00016 0.00000 0.00005 0.00002 0.00049 56 4YY 0.00077 -0.00073 0.00002 0.00006 -0.00041 57 4ZZ -0.00040 0.00034 -0.00010 -0.00004 0.00025 58 4XY 0.00000 0.00005 0.00002 0.00033 0.00001 59 4XZ 0.00002 0.00002 -0.00065 0.00028 -0.00001 60 4YZ -0.00001 0.00025 -0.00003 0.00002 0.00034 61 5 C 1S 0.00030 -0.00076 -0.00094 0.00098 -0.00037 62 2S -0.00107 0.00090 0.00177 -0.00229 0.00101 63 2PX 0.00177 -0.00442 -0.00351 0.00614 -0.00189 64 2PY -0.00068 0.00131 0.00180 -0.00098 0.00112 65 2PZ -0.00213 0.00199 0.00279 -0.00454 0.00139 66 3S -0.00246 0.00074 0.00399 -0.00336 0.00185 67 3PX 0.00096 -0.00179 -0.00200 0.00339 -0.00193 68 3PY 0.00031 0.00011 0.00167 -0.00055 0.00133 69 3PZ -0.00093 0.00016 0.00112 -0.00230 0.00046 70 4XX -0.00018 0.00035 0.00007 0.00000 0.00016 71 4YY 0.00028 -0.00025 0.00005 0.00005 -0.00005 72 4ZZ -0.00005 -0.00002 -0.00017 0.00011 -0.00025 73 4XY -0.00014 -0.00003 -0.00009 0.00015 0.00003 74 4XZ 0.00016 -0.00025 -0.00005 0.00024 0.00024 75 4YZ 0.00002 0.00001 0.00011 -0.00014 0.00000 76 6 C 1S -0.00017 0.00011 -0.00026 0.00017 0.00010 77 2S 0.00036 -0.00018 0.00072 -0.00024 -0.00066 78 2PX -0.00002 0.00026 0.00013 0.00034 0.00077 79 2PY 0.00128 -0.00163 -0.00125 -0.00004 0.00018 80 2PZ -0.00053 0.00014 0.00027 -0.00069 -0.00099 81 3S 0.00188 -0.00141 0.00246 -0.00049 -0.00128 82 3PX 0.00009 0.00007 0.00003 0.00009 0.00108 83 3PY 0.00156 -0.00141 -0.00165 0.00046 0.00031 84 3PZ -0.00016 -0.00007 -0.00038 -0.00023 -0.00032 85 4XX -0.00005 0.00006 0.00009 0.00002 -0.00009 86 4YY -0.00007 -0.00003 0.00010 -0.00005 -0.00010 87 4ZZ 0.00007 0.00003 -0.00016 0.00005 0.00026 88 4XY 0.00005 -0.00017 -0.00012 0.00017 -0.00019 89 4XZ -0.00007 0.00001 0.00014 -0.00001 -0.00022 90 4YZ -0.00003 0.00005 0.00005 -0.00010 0.00011 91 7 H 1S -0.00110 -0.00086 0.00012 0.00003 -0.00192 92 2S -0.00096 -0.00132 0.00031 -0.00005 -0.00247 93 8 H 1S 0.00142 0.00146 0.00069 -0.00006 -0.00932 94 2S -0.00156 0.00314 0.00068 -0.00012 -0.00963 95 9 H 1S -0.00228 0.00728 -0.00092 -0.00111 0.01424 96 2S -0.00188 0.00645 -0.00082 -0.00076 0.01328 97 10 H 1S 0.00674 -0.00368 0.00025 0.00042 -0.00567 98 2S 0.00694 -0.00599 0.00019 0.00060 -0.00337 99 11 H 1S 0.00032 -0.00055 -0.00104 0.00171 -0.00103 100 2S 0.00007 -0.00078 -0.00222 0.00174 -0.00245 101 12 H 1S -0.00044 0.00067 0.00095 -0.00031 -0.00041 102 2S -0.00072 0.00102 0.00019 -0.00024 -0.00073 103 13 H 1S 0.00023 0.00041 0.00001 0.00013 0.00129 104 2S 0.00020 0.00055 -0.00140 0.00007 0.00262 105 14 H 1S -0.00047 -0.00067 -0.00002 0.00099 0.00067 106 2S -0.00032 -0.00012 -0.00133 0.00178 0.00124 107 15 C 1S 0.00009 -0.00136 0.00107 -0.00100 -0.00012 108 2S -0.00085 0.00198 -0.00213 0.00273 0.00082 109 2PX -0.00184 0.00476 -0.00317 0.00373 0.00181 110 2PY -0.00086 0.00196 -0.00182 0.00115 0.00079 111 2PZ -0.00209 0.00457 -0.00345 0.00555 0.00126 112 3S -0.00199 0.00209 -0.00284 0.00253 0.00018 113 3PX -0.00091 0.00155 -0.00166 0.00116 0.00225 114 3PY 0.00030 0.00032 -0.00141 0.00065 0.00120 115 3PZ -0.00097 0.00128 -0.00113 0.00223 -0.00021 116 4XX -0.00007 0.00034 -0.00003 -0.00014 0.00019 117 4YY 0.00029 -0.00032 -0.00005 -0.00003 -0.00007 118 4ZZ -0.00015 -0.00004 0.00018 -0.00008 -0.00028 119 4XY 0.00015 0.00006 -0.00008 0.00014 -0.00003 120 4XZ -0.00014 0.00047 -0.00008 0.00019 -0.00013 121 4YZ 0.00006 0.00000 -0.00011 0.00013 -0.00004 122 16 O 1S 0.00021 0.00043 -0.00005 0.00024 -0.00018 123 2S -0.00033 -0.00091 0.00008 -0.00044 0.00024 124 2PX -0.00080 -0.00178 0.00039 -0.00086 0.00029 125 2PY -0.00077 -0.00134 0.00048 -0.00083 -0.00017 126 2PZ -0.00133 -0.00292 0.00020 -0.00012 -0.00054 127 3S -0.00036 -0.00093 -0.00022 -0.00141 0.00173 128 3PX -0.00054 -0.00122 0.00039 -0.00090 0.00064 129 3PY -0.00056 -0.00101 0.00082 -0.00051 -0.00033 130 3PZ -0.00075 -0.00251 0.00050 -0.00048 -0.00056 131 4XX -0.00006 0.00004 -0.00009 0.00016 0.00000 132 4YY 0.00009 0.00004 -0.00005 0.00004 -0.00007 133 4ZZ 0.00000 -0.00006 0.00012 -0.00007 -0.00010 134 4XY 0.00001 0.00007 -0.00004 0.00002 -0.00002 135 4XZ -0.00004 0.00003 0.00001 0.00008 0.00002 136 4YZ 0.00008 0.00007 0.00003 -0.00002 0.00000 137 17 C 1S 0.00004 -0.00009 0.00027 -0.00017 -0.00002 138 2S -0.00030 0.00023 -0.00081 0.00035 -0.00005 139 2PX -0.00025 0.00028 -0.00045 0.00037 -0.00001 140 2PY 0.00022 0.00007 -0.00019 0.00044 -0.00023 141 2PZ -0.00030 -0.00063 -0.00070 -0.00026 -0.00008 142 3S -0.00024 0.00031 -0.00143 0.00050 -0.00003 143 3PX -0.00008 -0.00011 0.00106 -0.00002 0.00010 144 3PY -0.00012 -0.00009 -0.00008 0.00016 -0.00018 145 3PZ -0.00014 -0.00076 -0.00115 -0.00027 -0.00023 146 4XX -0.00001 -0.00007 0.00009 -0.00002 -0.00002 147 4YY 0.00000 -0.00006 0.00002 0.00001 0.00000 148 4ZZ 0.00002 0.00011 -0.00003 0.00002 0.00003 149 4XY 0.00000 -0.00006 0.00005 -0.00001 0.00002 150 4XZ -0.00001 -0.00003 0.00007 -0.00001 0.00001 151 4YZ -0.00006 -0.00010 0.00006 -0.00006 -0.00001 152 18 C 1S -0.00003 0.00025 0.00010 -0.00018 0.00008 153 2S 0.00027 -0.00032 -0.00039 0.00009 -0.00090 154 2PX 0.00000 0.00030 -0.00029 0.00052 -0.00091 155 2PY 0.00148 -0.00186 0.00094 0.00018 0.00031 156 2PZ -0.00029 0.00053 0.00011 0.00055 -0.00121 157 3S 0.00178 -0.00161 -0.00163 0.00082 -0.00060 158 3PX -0.00037 0.00038 -0.00088 0.00032 -0.00161 159 3PY 0.00148 -0.00157 0.00092 -0.00007 0.00072 160 3PZ -0.00004 0.00015 -0.00011 0.00067 0.00028 161 4XX -0.00007 0.00007 -0.00008 -0.00002 -0.00014 162 4YY -0.00003 -0.00003 -0.00009 0.00006 -0.00012 163 4ZZ 0.00007 0.00001 0.00012 -0.00006 0.00032 164 4XY -0.00004 0.00015 -0.00010 0.00008 0.00018 165 4XZ 0.00005 0.00003 0.00010 0.00001 0.00016 166 4YZ -0.00005 0.00013 -0.00008 0.00014 0.00014 167 19 H 1S 0.00005 -0.00124 0.00109 -0.00176 -0.00093 168 2S -0.00037 -0.00161 0.00238 -0.00209 -0.00224 169 20 H 1S -0.00016 0.00014 -0.00038 0.00009 0.00006 170 2S -0.00002 0.00079 0.00141 0.00009 0.00035 171 21 H 1S 0.00001 -0.00027 0.00036 -0.00019 -0.00005 172 2S 0.00002 -0.00078 0.00136 -0.00052 -0.00006 173 22 H 1S 0.00000 0.00032 -0.00035 -0.00003 0.00127 174 2S 0.00000 0.00065 0.00029 0.00027 0.00287 175 23 O 1S -0.00001 0.00001 0.00020 0.00007 0.00015 176 2S -0.00006 -0.00013 -0.00045 -0.00003 -0.00021 177 2PX -0.00053 0.00058 -0.00119 0.00004 -0.00072 178 2PY -0.00087 0.00044 -0.00008 -0.00005 -0.00017 179 2PZ 0.00023 -0.00046 -0.00096 0.00008 -0.00037 180 3S -0.00033 -0.00014 -0.00089 -0.00047 -0.00138 181 3PX -0.00044 0.00060 -0.00082 -0.00007 -0.00073 182 3PY -0.00080 0.00041 -0.00047 -0.00016 -0.00032 183 3PZ 0.00024 -0.00039 -0.00059 -0.00002 -0.00021 184 4XX -0.00001 0.00000 -0.00001 0.00002 -0.00001 185 4YY -0.00002 0.00000 -0.00006 0.00004 0.00003 186 4ZZ 0.00003 -0.00001 0.00004 0.00004 0.00012 187 4XY 0.00001 -0.00002 -0.00001 -0.00001 -0.00005 188 4XZ 0.00001 0.00000 0.00007 0.00000 -0.00002 189 4YZ -0.00003 0.00001 -0.00007 0.00002 -0.00001 46 47 48 49 50 46 4 C 1S 2.05297 47 2S -0.05118 0.30955 48 2PX 0.00238 0.00076 0.38625 49 2PY -0.00475 0.00177 0.00001 0.41093 50 2PZ 0.00030 -0.00056 0.00078 -0.00039 0.38916 51 3S -0.21887 0.29790 -0.05696 -0.00546 -0.00350 52 3PX -0.00066 0.00659 0.16301 0.00385 0.00234 53 3PY 0.01886 -0.00322 0.02453 0.16094 -0.00190 54 3PZ 0.00488 -0.00839 0.01704 -0.00081 0.16833 55 4XX -0.01365 -0.00740 0.00171 -0.00844 -0.01130 56 4YY -0.01744 0.00096 0.00022 0.02305 0.00108 57 4ZZ -0.01388 -0.00649 -0.00154 -0.01059 0.01051 58 4XY -0.00005 -0.00024 -0.01046 -0.00093 -0.00017 59 4XZ -0.00004 0.00002 -0.01228 -0.00012 -0.00316 60 4YZ -0.00007 0.00029 0.00017 0.00149 -0.01234 61 5 C 1S 0.00983 -0.01677 -0.05116 0.02174 0.02634 62 2S -0.01889 0.02710 0.09973 -0.03998 -0.05440 63 2PX 0.05075 -0.10779 -0.22419 0.08678 0.11784 64 2PY -0.01727 0.03803 0.09290 -0.02435 -0.04760 65 2PZ -0.02572 0.05400 0.12022 -0.04527 -0.05374 66 3S 0.01880 -0.00032 0.14167 -0.07642 -0.05987 67 3PX 0.00580 -0.02974 -0.12688 0.04043 0.05704 68 3PY -0.00392 0.00634 0.04894 0.00466 -0.02535 69 3PZ -0.00209 0.01231 0.06713 -0.01872 -0.02020 70 4XX -0.00361 0.00668 -0.00116 -0.00566 -0.00858 71 4YY 0.00090 -0.00251 -0.00352 0.00941 0.00180 72 4ZZ 0.00054 -0.00160 -0.00111 -0.00046 0.00937 73 4XY 0.00311 -0.00578 -0.00649 -0.00443 0.00418 74 4XZ 0.00335 -0.00682 -0.00818 0.00376 -0.00307 75 4YZ -0.00156 0.00283 0.00430 0.00246 -0.00068 76 6 C 1S -0.00208 0.00510 0.00380 -0.00993 -0.00364 77 2S 0.00475 -0.00992 -0.01258 0.01840 0.00986 78 2PX -0.00401 0.01731 0.01257 -0.00997 -0.01240 79 2PY 0.00800 -0.02441 -0.03269 0.03555 0.01394 80 2PZ 0.00169 -0.00840 -0.00628 0.00431 0.00486 81 3S -0.00137 -0.02016 -0.00387 0.08173 0.02190 82 3PX -0.00048 0.01138 0.00992 -0.00977 -0.01516 83 3PY 0.00412 -0.01726 -0.03073 0.04888 0.00992 84 3PZ 0.00033 -0.00500 -0.00705 0.00335 -0.00246 85 4XX 0.00000 -0.00050 -0.00030 0.00043 0.00099 86 4YY -0.00051 0.00068 0.00142 -0.00138 -0.00081 87 4ZZ -0.00021 0.00070 -0.00012 -0.00031 -0.00067 88 4XY 0.00116 -0.00262 -0.00676 0.00364 0.00357 89 4XZ -0.00028 0.00101 0.00111 -0.00075 -0.00025 90 4YZ -0.00062 0.00138 0.00333 -0.00199 -0.00195 91 7 H 1S -0.00268 0.00904 0.00036 -0.00793 -0.00113 92 2S -0.00344 0.01539 0.00442 -0.02232 -0.00649 93 8 H 1S -0.00729 0.01717 -0.00255 -0.01850 0.03754 94 2S -0.01089 0.02137 -0.00651 -0.03313 0.07437 95 9 H 1S 0.01137 -0.02453 0.00241 0.00039 -0.05276 96 2S 0.01490 -0.02506 0.00707 -0.00443 -0.09692 97 10 H 1S -0.05610 0.10573 -0.00381 0.27019 0.00800 98 2S -0.01339 0.02466 -0.00305 0.23867 0.01239 99 11 H 1S 0.00735 -0.01926 -0.01975 0.00083 0.02936 100 2S 0.01074 -0.02313 -0.03344 0.00313 0.06889 101 12 H 1S -0.00283 0.01032 0.01719 -0.00854 -0.00582 102 2S -0.00450 0.01231 0.02112 -0.01771 -0.00481 103 13 H 1S -0.00231 0.00988 0.01297 -0.00803 -0.01077 104 2S -0.00336 0.01151 0.01381 -0.01767 -0.02343 105 14 H 1S 0.00744 -0.02038 -0.03405 -0.00018 -0.00134 106 2S 0.00946 -0.02187 -0.06976 -0.00050 -0.00932 107 15 C 1S 0.01034 -0.02019 0.05102 0.02224 0.03379 108 2S -0.02091 0.03153 -0.10881 -0.04321 -0.07555 109 2PX -0.04312 0.08556 -0.16266 -0.08517 -0.13859 110 2PY -0.02028 0.04299 -0.09856 -0.02737 -0.06572 111 2PZ -0.03938 0.07800 -0.15880 -0.06284 -0.10313 112 3S 0.01726 0.01479 -0.09957 -0.06823 -0.05988 113 3PX 0.00098 0.00951 -0.04122 -0.03501 -0.06692 114 3PY -0.00529 0.00735 -0.04556 0.00669 -0.03586 115 3PZ -0.00304 0.02310 -0.05849 -0.02435 -0.02837 116 4XX -0.00311 0.00578 0.00543 -0.00456 -0.00856 117 4YY 0.00109 -0.00316 0.00366 0.01024 0.00272 118 4ZZ 0.00005 -0.00069 -0.00088 -0.00132 0.01047 119 4XY -0.00292 0.00531 -0.00550 0.00447 -0.00517 120 4XZ -0.00504 0.00918 -0.01096 -0.00563 -0.00310 121 4YZ -0.00195 0.00344 -0.00371 0.00386 -0.00154 122 16 O 1S -0.00205 0.00602 -0.01202 0.00124 0.00029 123 2S 0.00420 -0.01145 0.02594 -0.00301 0.00135 124 2PX 0.01804 -0.03192 0.07269 0.01158 0.02059 125 2PY 0.00523 -0.01365 0.01464 -0.00471 0.01141 126 2PZ 0.01901 -0.02584 0.05309 0.02004 0.02747 127 3S 0.00708 -0.02334 0.06710 -0.00721 -0.01492 128 3PX 0.01311 -0.02570 0.06123 0.00700 0.01023 129 3PY 0.00434 -0.01000 0.00948 -0.00342 0.01400 130 3PZ 0.01698 -0.02530 0.05091 0.02166 0.03115 131 4XX -0.00084 0.00124 -0.00594 -0.00156 -0.00204 132 4YY -0.00072 0.00153 -0.00080 0.00137 0.00009 133 4ZZ 0.00016 0.00001 0.00103 0.00039 0.00313 134 4XY -0.00075 0.00170 -0.00393 -0.00080 -0.00118 135 4XZ -0.00013 0.00075 -0.00173 -0.00026 -0.00051 136 4YZ -0.00045 0.00054 -0.00091 0.00039 0.00001 137 17 C 1S 0.00086 -0.00202 0.00411 0.00060 0.00266 138 2S -0.00191 0.00647 -0.01134 -0.00287 -0.00662 139 2PX -0.00265 0.00743 -0.01068 -0.00200 -0.00826 140 2PY -0.00103 0.00388 -0.01144 0.00476 -0.00143 141 2PZ 0.00193 -0.00556 0.01078 0.00265 0.00410 142 3S -0.00422 0.00732 -0.02372 -0.00625 -0.00804 143 3PX -0.00083 0.00055 0.00008 -0.00011 -0.00359 144 3PY 0.00030 -0.00081 -0.00835 0.00056 0.00189 145 3PZ 0.00340 -0.00686 0.01659 0.00450 0.00852 146 4XX 0.00085 -0.00122 0.00300 0.00059 0.00151 147 4YY 0.00028 -0.00034 -0.00005 0.00025 0.00054 148 4ZZ -0.00083 0.00117 -0.00252 -0.00088 -0.00122 149 4XY 0.00055 -0.00094 0.00273 0.00085 0.00087 150 4XZ 0.00013 -0.00019 -0.00005 -0.00032 0.00040 151 4YZ 0.00077 -0.00136 0.00282 0.00041 0.00145 152 18 C 1S -0.00250 0.00622 -0.00612 -0.01006 -0.00477 153 2S 0.00628 -0.01170 0.01984 0.02015 0.01593 154 2PX 0.00187 -0.00964 0.00129 0.00681 0.00902 155 2PY 0.01030 -0.02767 0.03220 0.03818 0.02183 156 2PZ 0.00355 -0.00990 0.01440 0.00655 0.01083 157 3S -0.00174 -0.02672 0.00698 0.07810 0.01067 158 3PX -0.00055 -0.00417 -0.00647 0.00447 0.01639 159 3PY 0.00496 -0.01896 0.01885 0.04585 0.01156 160 3PZ -0.00094 -0.00725 -0.00463 0.00155 -0.00861 161 4XX -0.00035 0.00000 -0.00131 -0.00027 0.00019 162 4YY -0.00040 0.00047 -0.00088 -0.00094 -0.00086 163 4ZZ -0.00010 0.00047 0.00064 -0.00004 -0.00044 164 4XY -0.00084 0.00169 -0.00454 -0.00347 -0.00377 165 4XZ 0.00021 -0.00101 0.00080 0.00078 0.00062 166 4YZ -0.00104 0.00194 -0.00509 -0.00279 -0.00362 167 19 H 1S 0.01149 -0.02385 0.02467 0.00271 0.03760 168 2S 0.01621 -0.02898 0.05030 0.00351 0.08201 169 20 H 1S -0.00254 0.00342 -0.00692 -0.00233 -0.00548 170 2S -0.00545 0.00713 -0.01370 -0.00492 -0.01259 171 21 H 1S 0.00303 -0.00476 0.01069 0.00195 0.00571 172 2S 0.00611 -0.01070 0.02739 0.00593 0.01109 173 22 H 1S -0.00363 0.01061 -0.01619 -0.00948 -0.01529 174 2S -0.00518 0.01287 -0.02587 -0.02039 -0.03080 175 23 O 1S -0.00016 -0.00071 0.00098 0.00072 -0.00069 176 2S -0.00049 0.00228 -0.00687 -0.00349 -0.00195 177 2PX -0.00165 0.00971 -0.01378 -0.00914 -0.00701 178 2PY -0.00136 0.00487 -0.00630 -0.00940 -0.00643 179 2PZ 0.00266 -0.00142 0.00298 0.00715 0.00666 180 3S 0.00402 -0.00189 0.00510 -0.00181 0.01903 181 3PX -0.00110 0.00853 -0.01015 -0.00905 -0.00174 182 3PY -0.00046 0.00378 -0.00140 -0.00973 -0.00321 183 3PZ 0.00198 0.00010 0.00239 0.00600 0.00467 184 4XX 0.00011 0.00000 -0.00017 -0.00052 -0.00019 185 4YY -0.00027 0.00031 -0.00129 -0.00041 -0.00125 186 4ZZ -0.00046 0.00049 -0.00228 -0.00096 -0.00163 187 4XY 0.00033 -0.00035 0.00093 0.00085 0.00068 188 4XZ 0.00010 -0.00016 0.00047 0.00032 0.00039 189 4YZ -0.00007 0.00037 -0.00079 -0.00052 -0.00038 51 52 53 54 55 51 3S 0.38163 52 3PX -0.02090 0.07566 53 3PY -0.04077 0.01388 0.08385 54 3PZ -0.02362 0.00693 0.00413 0.08323 55 4XX -0.00773 0.00058 -0.00234 -0.00394 0.00139 56 4YY 0.00363 0.00034 0.00801 0.00032 -0.00064 57 4ZZ -0.00659 -0.00080 -0.00342 0.00408 0.00000 58 4XY 0.00135 -0.00371 -0.00126 -0.00039 0.00001 59 4XZ 0.00105 -0.00456 -0.00029 -0.00182 0.00003 60 4YZ 0.00032 -0.00009 0.00068 -0.00427 0.00031 61 5 C 1S 0.00254 -0.00970 0.00807 0.00340 -0.00407 62 2S 0.00629 0.02583 -0.01510 -0.01170 0.00714 63 2PX -0.08028 -0.09267 0.01686 0.04713 0.00256 64 2PY 0.01325 0.05044 -0.00817 -0.02461 0.00584 65 2PZ 0.04845 0.05955 -0.01548 -0.01292 0.00763 66 3S -0.04647 0.03874 -0.01497 -0.00446 0.00902 67 3PX -0.00219 -0.05109 0.00080 0.01895 0.00045 68 3PY -0.00488 0.02509 0.00000 -0.01150 0.00302 69 3PZ -0.00332 0.03221 0.00006 -0.00161 0.00389 70 4XX 0.00695 0.00023 -0.00249 -0.00376 0.00051 71 4YY -0.00152 -0.00154 0.00371 0.00079 -0.00040 72 4ZZ -0.00286 -0.00050 0.00014 0.00356 -0.00028 73 4XY -0.00422 -0.00316 -0.00310 0.00230 0.00032 74 4XZ -0.00571 -0.00348 0.00074 -0.00119 0.00047 75 4YZ 0.00218 0.00266 0.00150 0.00042 0.00015 76 6 C 1S 0.00215 0.00361 -0.00467 -0.00247 0.00031 77 2S -0.00462 -0.00893 0.00866 0.00545 -0.00088 78 2PX -0.00698 0.01631 0.02353 -0.02002 0.00064 79 2PY -0.01415 -0.03078 0.00995 0.01501 -0.00265 80 2PZ 0.00279 -0.01835 -0.01284 -0.00661 -0.00052 81 3S -0.01653 -0.00422 0.03344 0.01540 -0.00192 82 3PX 0.00021 0.01006 0.00717 -0.01573 0.00007 83 3PY -0.00898 -0.01984 0.01569 0.00622 -0.00218 84 3PZ -0.00041 -0.01095 -0.00328 -0.00545 0.00002 85 4XX 0.00008 0.00018 -0.00083 -0.00019 -0.00006 86 4YY 0.00034 -0.00039 -0.00028 0.00037 0.00017 87 4ZZ -0.00062 0.00095 0.00111 -0.00051 0.00006 88 4XY -0.00125 -0.00316 0.00051 0.00197 0.00003 89 4XZ 0.00048 0.00087 0.00059 -0.00053 0.00002 90 4YZ 0.00116 0.00225 -0.00057 -0.00039 0.00025 91 7 H 1S 0.00200 -0.00186 0.01244 0.00269 0.00041 92 2S 0.01366 0.00049 0.00314 0.00151 -0.00005 93 8 H 1S 0.03201 -0.00138 -0.00566 0.03140 -0.00001 94 2S 0.03730 -0.00280 -0.01546 0.04551 -0.00094 95 9 H 1S -0.04594 -0.00038 0.00462 -0.02596 0.00200 96 2S -0.04296 0.00163 0.00436 -0.04190 0.00392 97 10 H 1S 0.10675 0.00279 0.10034 0.00007 -0.00876 98 2S 0.03118 -0.00027 0.08286 0.00577 -0.00718 99 11 H 1S -0.02989 -0.01756 -0.00079 0.00920 -0.00127 100 2S -0.03484 -0.01870 0.00308 0.02392 -0.00358 101 12 H 1S 0.00051 0.01078 0.00696 -0.01444 0.00005 102 2S 0.00478 0.01281 0.00008 -0.01264 -0.00027 103 13 H 1S 0.00016 0.01801 0.00885 -0.00145 0.00123 104 2S -0.00033 0.01657 0.00549 -0.00854 0.00209 105 14 H 1S -0.01805 -0.01388 -0.00932 0.00458 0.00817 106 2S -0.00923 -0.02561 -0.01128 -0.00259 0.00582 107 15 C 1S 0.00722 0.00517 0.00227 0.00957 -0.00282 108 2S 0.00649 -0.02652 -0.01025 -0.02422 0.00505 109 2PX 0.09031 -0.07398 -0.04094 -0.06001 -0.00149 110 2PY 0.03954 -0.04870 -0.00594 -0.05112 0.00409 111 2PZ 0.12329 -0.06912 -0.04310 -0.05108 0.00592 112 3S -0.02614 -0.01525 -0.00654 -0.01313 0.00521 113 3PX -0.01979 -0.01765 -0.00154 -0.02179 0.00184 114 3PY 0.01062 -0.02522 -0.00192 -0.02447 0.00153 115 3PZ 0.02769 -0.02297 -0.01054 -0.01298 0.00250 116 4XX 0.01378 0.00201 -0.00434 -0.00613 0.00042 117 4YY -0.00342 0.00114 0.00336 0.00244 -0.00047 118 4ZZ -0.00772 -0.00040 0.00260 0.00518 -0.00023 119 4XY 0.00463 -0.00167 0.00310 -0.00317 -0.00021 120 4XZ 0.01623 -0.00480 -0.00566 -0.00286 -0.00046 121 4YZ 0.00438 -0.00279 0.00128 -0.00031 0.00006 122 16 O 1S -0.00378 0.00261 0.00936 -0.00346 -0.00109 123 2S 0.01227 -0.00377 -0.02024 0.00587 0.00239 124 2PX -0.12314 0.04175 0.04588 0.02454 0.01078 125 2PY -0.03908 -0.02341 -0.02378 0.03382 -0.00115 126 2PZ -0.22630 0.01812 0.09212 0.05857 0.00248 127 3S -0.00180 0.00133 -0.02772 0.01014 0.00206 128 3PX -0.09798 0.03138 0.03607 0.01689 0.00659 129 3PY -0.02835 -0.01519 -0.01493 0.02534 -0.00123 130 3PZ -0.16972 0.01863 0.06856 0.04802 0.00209 131 4XX -0.00132 -0.00214 0.00021 -0.00035 0.00043 132 4YY 0.00402 0.00150 0.00145 -0.00219 -0.00009 133 4ZZ -0.00054 0.00063 0.00008 0.00110 -0.00023 134 4XY 0.00490 -0.00293 -0.00213 -0.00114 -0.00041 135 4XZ -0.00134 -0.00097 0.00097 0.00021 0.00004 136 4YZ 0.00755 -0.00025 -0.00289 -0.00134 -0.00015 137 17 C 1S -0.00328 0.00051 -0.00090 0.00243 0.00008 138 2S 0.00332 -0.00123 0.00509 -0.00880 -0.00012 139 2PX 0.01738 -0.00004 0.00207 -0.01845 -0.00121 140 2PY -0.00733 0.00218 0.01522 -0.00280 -0.00118 141 2PZ 0.00776 0.00723 -0.01423 0.00342 -0.00006 142 3S 0.00846 -0.00673 0.00217 -0.01096 -0.00046 143 3PX -0.00273 0.00091 0.00492 -0.00543 -0.00012 144 3PY -0.01510 -0.00321 0.00529 0.00224 -0.00068 145 3PZ -0.02199 0.00779 0.00590 0.00923 0.00039 146 4XX -0.00742 0.00169 0.00342 0.00198 0.00047 147 4YY -0.00288 -0.00088 0.00090 0.00166 -0.00026 148 4ZZ 0.01019 -0.00060 -0.00476 -0.00308 -0.00016 149 4XY -0.00404 0.00186 0.00231 0.00085 0.00018 150 4XZ -0.00240 -0.00038 0.00029 0.00145 0.00002 151 4YZ -0.00705 0.00079 0.00137 0.00192 0.00016 152 18 C 1S 0.00383 -0.00357 -0.00294 -0.00441 0.00034 153 2S -0.01436 0.01256 0.00888 0.01076 -0.00111 154 2PX 0.00660 0.00843 -0.01296 0.00839 -0.00184 155 2PY -0.04190 0.02393 0.00742 0.03643 -0.00230 156 2PZ -0.02427 0.02972 -0.00984 0.00369 -0.00139 157 3S -0.02303 -0.00094 0.02350 0.01098 -0.00178 158 3PX -0.00145 -0.00186 -0.00104 0.01187 -0.00108 159 3PY -0.02437 0.00760 0.01133 0.01694 -0.00152 160 3PZ -0.01660 0.00756 -0.00102 -0.00451 0.00056 161 4XX 0.00089 -0.00084 -0.00172 -0.00109 -0.00006 162 4YY -0.00042 0.00060 0.00009 0.00108 0.00008 163 4ZZ -0.00028 -0.00090 0.00157 -0.00061 0.00011 164 4XY 0.00157 -0.00213 -0.00172 -0.00150 0.00003 165 4XZ 0.00102 0.00085 -0.00160 0.00001 -0.00011 166 4YZ 0.00442 -0.00298 -0.00184 -0.00210 0.00022 167 19 H 1S -0.07634 0.01858 0.02208 0.02020 -0.00088 168 2S -0.08584 0.02561 0.02466 0.03975 -0.00201 169 20 H 1S 0.03485 0.00089 -0.01877 -0.01100 -0.00060 170 2S 0.06597 -0.00319 -0.03388 -0.01845 -0.00105 171 21 H 1S -0.03103 0.00356 0.01264 0.01209 0.00164 172 2S -0.05419 0.00979 0.02186 0.01957 0.00231 173 22 H 1S 0.02058 -0.02136 0.00661 -0.01121 0.00149 174 2S 0.01645 -0.02337 0.00466 -0.01834 0.00267 175 23 O 1S 0.00838 -0.00072 -0.00181 -0.00194 0.00031 176 2S -0.01741 -0.00072 0.00305 0.00090 -0.00062 177 2PX -0.00723 -0.00589 0.01268 -0.00962 0.00122 178 2PY 0.00236 -0.01384 -0.00674 -0.01491 0.00021 179 2PZ -0.02074 0.00117 0.02090 0.01741 -0.00016 180 3S -0.03298 0.00455 0.00421 0.02241 -0.00195 181 3PX 0.00281 -0.00532 0.00566 -0.00420 0.00057 182 3PY -0.00105 -0.00900 -0.00498 -0.00873 0.00024 183 3PZ -0.01593 -0.00058 0.01749 0.01257 -0.00006 184 4XX -0.00141 0.00011 0.00047 -0.00011 0.00010 185 4YY 0.00069 -0.00087 -0.00017 -0.00178 0.00004 186 4ZZ 0.00256 -0.00144 -0.00110 -0.00124 0.00007 187 4XY -0.00099 0.00056 0.00063 0.00033 -0.00002 188 4XZ -0.00072 0.00063 0.00032 0.00036 -0.00003 189 4YZ -0.00053 -0.00035 0.00045 0.00009 0.00002 56 57 58 59 60 56 4YY 0.00185 57 4ZZ -0.00073 0.00140 58 4XY -0.00006 0.00004 0.00063 59 4XZ -0.00002 0.00000 0.00021 0.00119 60 4YZ 0.00004 -0.00039 -0.00001 0.00007 0.00074 61 5 C 1S 0.00150 0.00051 0.00283 0.00403 -0.00156 62 2S -0.00328 -0.00196 -0.00531 -0.00758 0.00312 63 2PX 0.00221 0.00140 0.00676 0.00855 -0.00489 64 2PY -0.00756 0.00098 0.00476 -0.00435 -0.00227 65 2PZ -0.00154 -0.00901 -0.00429 0.00292 0.00126 66 3S -0.00591 -0.00104 -0.00618 -0.01044 0.00346 67 3PX 0.00168 0.00005 0.00383 0.00479 -0.00255 68 3PY -0.00256 -0.00036 0.00220 -0.00313 -0.00077 69 3PZ -0.00099 -0.00359 -0.00253 0.00137 0.00021 70 4XX -0.00043 -0.00037 0.00021 0.00031 0.00018 71 4YY 0.00080 -0.00027 -0.00014 0.00011 0.00010 72 4ZZ -0.00024 0.00070 0.00022 -0.00021 -0.00042 73 4XY -0.00035 0.00019 0.00017 0.00015 -0.00015 74 4XZ 0.00004 -0.00016 0.00026 0.00033 0.00007 75 4YZ 0.00020 -0.00040 -0.00013 0.00017 0.00003 76 6 C 1S -0.00136 0.00047 0.00097 0.00048 -0.00055 77 2S 0.00282 -0.00094 -0.00181 -0.00093 0.00103 78 2PX -0.00088 0.00160 0.00109 0.00175 -0.00053 79 2PY 0.00679 -0.00262 -0.00671 0.00093 0.00351 80 2PZ 0.00027 -0.00057 -0.00051 -0.00210 0.00016 81 3S 0.00626 -0.00236 -0.00182 -0.00275 0.00115 82 3PX -0.00036 0.00044 0.00039 0.00108 -0.00016 83 3PY 0.00496 -0.00167 -0.00285 0.00183 0.00151 84 3PZ -0.00002 -0.00005 -0.00035 -0.00065 -0.00002 85 4XX -0.00011 0.00008 0.00019 -0.00004 -0.00009 86 4YY 0.00002 -0.00009 -0.00029 -0.00024 0.00016 87 4ZZ -0.00015 0.00012 0.00020 0.00024 -0.00012 88 4XY 0.00013 -0.00003 0.00015 0.00021 -0.00013 89 4XZ -0.00005 0.00006 0.00004 -0.00004 -0.00001 90 4YZ -0.00009 -0.00023 -0.00011 0.00018 0.00001 91 7 H 1S 0.00016 0.00029 -0.00009 0.00002 0.00016 92 2S 0.00091 -0.00058 0.00006 -0.00019 0.00042 93 8 H 1S -0.00245 0.00108 -0.00012 -0.00016 0.00112 94 2S -0.00337 0.00242 -0.00003 -0.00038 0.00012 95 9 H 1S -0.00433 0.00523 -0.00011 -0.00020 0.00403 96 2S -0.00413 0.00195 -0.00022 0.00029 0.00577 97 10 H 1S 0.01703 -0.00944 -0.00061 -0.00007 0.00085 98 2S 0.01602 -0.00789 -0.00037 -0.00030 0.00071 99 11 H 1S -0.00243 0.00610 0.00183 -0.00525 -0.00118 100 2S -0.00181 0.00713 0.00214 -0.00229 -0.00296 101 12 H 1S -0.00106 0.00119 0.00108 -0.00091 -0.00052 102 2S -0.00186 0.00181 0.00111 -0.00046 -0.00047 103 13 H 1S -0.00097 0.00017 0.00096 0.00131 -0.00041 104 2S -0.00193 0.00010 0.00080 0.00262 -0.00046 105 14 H 1S -0.00290 -0.00273 0.00173 0.00225 -0.00103 106 2S -0.00238 -0.00199 0.00299 0.00496 -0.00071 107 15 C 1S 0.00112 -0.00101 -0.00252 -0.00477 -0.00204 108 2S -0.00309 0.00064 0.00544 0.00966 0.00422 109 2PX -0.00423 -0.00039 0.00469 0.00793 0.00491 110 2PY -0.00802 0.00275 -0.00387 0.00615 -0.00285 111 2PZ -0.00140 -0.00879 0.00612 0.00225 0.00360 112 3S -0.00476 0.00134 0.00547 0.01046 0.00365 113 3PX -0.00287 0.00052 0.00129 0.00336 0.00267 114 3PY -0.00222 0.00031 -0.00162 0.00332 -0.00079 115 3PZ -0.00099 -0.00304 0.00247 0.00080 0.00067 116 4XX -0.00026 -0.00043 -0.00029 -0.00033 0.00014 117 4YY 0.00088 -0.00032 0.00009 -0.00015 0.00015 118 4ZZ -0.00036 0.00073 -0.00020 0.00003 -0.00051 119 4XY 0.00026 -0.00017 0.00013 0.00020 0.00015 120 4XZ -0.00013 -0.00005 0.00037 0.00034 0.00013 121 4YZ 0.00031 -0.00046 0.00010 -0.00009 0.00008 122 16 O 1S 0.00001 0.00020 0.00006 0.00023 -0.00018 123 2S 0.00008 -0.00037 -0.00040 -0.00059 0.00012 124 2PX -0.00266 -0.00224 -0.00287 -0.00158 -0.00168 125 2PY -0.00015 -0.00008 -0.00027 -0.00017 0.00042 126 2PZ -0.00041 0.00073 -0.00197 -0.00150 -0.00048 127 3S 0.00052 -0.00063 -0.00097 -0.00232 0.00182 128 3PX -0.00188 -0.00088 -0.00246 -0.00164 -0.00088 129 3PY 0.00015 0.00013 0.00007 -0.00052 0.00016 130 3PZ -0.00006 0.00058 -0.00177 -0.00142 -0.00073 131 4XX -0.00023 -0.00009 0.00014 0.00035 -0.00001 132 4YY 0.00013 -0.00003 -0.00001 0.00004 -0.00009 133 4ZZ -0.00002 0.00018 -0.00009 -0.00003 -0.00018 134 4XY -0.00005 0.00016 -0.00003 0.00013 -0.00004 135 4XZ 0.00001 -0.00015 0.00006 -0.00012 0.00001 136 4YZ 0.00013 -0.00006 0.00011 -0.00001 0.00004 137 17 C 1S 0.00023 -0.00026 0.00018 -0.00031 0.00021 138 2S -0.00069 0.00084 -0.00065 0.00109 -0.00045 139 2PX -0.00005 0.00146 -0.00047 0.00074 -0.00009 140 2PY 0.00060 0.00066 0.00055 0.00031 0.00016 141 2PZ 0.00068 -0.00042 0.00012 0.00042 0.00037 142 3S -0.00102 0.00111 -0.00073 0.00218 -0.00065 143 3PX -0.00022 0.00055 -0.00039 -0.00090 -0.00020 144 3PY -0.00017 0.00076 0.00005 0.00054 -0.00007 145 3PZ 0.00043 0.00003 -0.00045 0.00046 -0.00011 146 4XX -0.00009 -0.00011 -0.00008 -0.00022 -0.00010 147 4YY 0.00012 0.00009 0.00008 -0.00002 0.00008 148 4ZZ 0.00001 -0.00004 0.00008 0.00014 0.00002 149 4XY 0.00004 -0.00006 -0.00001 -0.00010 -0.00001 150 4XZ -0.00004 -0.00001 0.00003 -0.00005 0.00000 151 4YZ -0.00010 -0.00002 -0.00013 -0.00003 -0.00005 152 18 C 1S -0.00128 0.00037 -0.00079 -0.00029 -0.00067 153 2S 0.00284 -0.00066 0.00115 0.00057 0.00116 154 2PX 0.00107 -0.00018 0.00101 0.00177 0.00065 155 2PY 0.00724 -0.00295 0.00562 -0.00127 0.00439 156 2PZ 0.00069 -0.00011 0.00035 0.00167 0.00021 157 3S 0.00588 -0.00193 0.00181 0.00075 0.00172 158 3PX 0.00027 0.00063 0.00032 0.00110 0.00003 159 3PY 0.00453 -0.00191 0.00186 -0.00136 0.00166 160 3PZ -0.00017 -0.00004 0.00080 0.00080 0.00021 161 4XX -0.00023 0.00010 -0.00025 0.00005 -0.00015 162 4YY 0.00014 -0.00006 0.00032 0.00024 0.00026 163 4ZZ -0.00015 0.00008 -0.00018 -0.00022 -0.00015 164 4XY -0.00017 -0.00002 0.00012 0.00015 0.00014 165 4XZ 0.00010 -0.00010 0.00010 0.00002 0.00006 166 4YZ -0.00012 -0.00022 0.00017 0.00002 0.00008 167 19 H 1S -0.00299 0.00693 -0.00230 0.00340 -0.00201 168 2S -0.00261 0.00697 -0.00302 -0.00040 -0.00394 169 20 H 1S 0.00020 -0.00008 0.00020 0.00069 0.00020 170 2S 0.00034 -0.00068 0.00106 -0.00060 0.00080 171 21 H 1S -0.00049 -0.00056 -0.00035 -0.00076 -0.00041 172 2S -0.00029 -0.00071 -0.00059 -0.00225 -0.00048 173 22 H 1S -0.00129 0.00013 -0.00073 -0.00056 -0.00050 174 2S -0.00230 -0.00008 -0.00032 -0.00103 -0.00045 175 23 O 1S 0.00003 -0.00013 0.00011 -0.00005 -0.00004 176 2S -0.00036 0.00035 -0.00029 0.00030 0.00001 177 2PX -0.00177 0.00147 -0.00172 0.00026 -0.00123 178 2PY -0.00199 0.00150 -0.00201 0.00083 -0.00109 179 2PZ 0.00112 0.00082 0.00016 -0.00043 0.00012 180 3S 0.00028 0.00067 -0.00002 0.00046 0.00050 181 3PX -0.00128 0.00107 -0.00121 0.00018 -0.00082 182 3PY -0.00178 0.00125 -0.00172 0.00086 -0.00087 183 3PZ 0.00082 0.00060 0.00006 -0.00056 0.00005 184 4XX -0.00008 0.00002 -0.00005 0.00004 -0.00007 185 4YY -0.00008 0.00006 -0.00007 0.00010 -0.00007 186 4ZZ -0.00007 -0.00002 0.00006 -0.00002 -0.00002 187 4XY 0.00012 -0.00002 0.00003 -0.00006 0.00003 188 4XZ 0.00002 0.00002 0.00001 -0.00004 0.00000 189 4YZ -0.00006 0.00008 -0.00004 0.00005 -0.00003 61 62 63 64 65 61 5 C 1S 2.05162 62 2S -0.05387 0.30577 63 2PX -0.00226 0.00445 0.39274 64 2PY -0.00214 0.00106 0.00769 0.38064 65 2PZ 0.00053 0.00085 0.01096 -0.00326 0.40358 66 3S -0.19026 0.28969 -0.04299 -0.00143 0.01765 67 3PX 0.00418 -0.00054 0.19122 0.00183 0.00279 68 3PY 0.00050 0.00392 0.00380 0.17639 0.00154 69 3PZ 0.00047 -0.00235 0.00029 -0.00062 0.17972 70 4XX -0.01665 -0.00262 0.00147 0.00886 0.01483 71 4YY -0.01546 -0.00526 -0.00003 -0.01569 0.00043 72 4ZZ -0.01753 -0.00064 0.00277 0.01029 -0.01730 73 4XY -0.00153 0.00317 0.01212 0.00121 0.00194 74 4XZ -0.00108 0.00274 0.01576 0.00126 0.00436 75 4YZ 0.00072 -0.00137 0.00166 -0.00097 0.01444 76 6 C 1S 0.01054 -0.02029 0.00361 0.06219 -0.00284 77 2S -0.02029 0.03222 -0.00748 -0.12718 0.00618 78 2PX 0.00361 -0.00748 0.01049 -0.00438 -0.00908 79 2PY -0.06219 0.12718 0.00438 -0.31564 -0.00257 80 2PZ -0.00286 0.00620 -0.00908 0.00250 0.00554 81 3S 0.00457 0.01357 -0.00621 -0.12698 0.01216 82 3PX 0.00226 -0.00695 -0.00548 -0.00381 -0.00155 83 3PY -0.01300 0.03934 0.01943 -0.14999 -0.01093 84 3PZ -0.00190 0.00436 -0.00125 0.00358 -0.00121 85 4XX 0.00194 -0.00461 0.00073 0.00802 -0.00063 86 4YY -0.00698 0.01202 0.00021 -0.00854 0.00017 87 4ZZ 0.00232 -0.00546 0.00119 0.00754 -0.00049 88 4XY -0.00026 0.00029 0.01072 0.00029 0.00053 89 4XZ 0.00002 -0.00012 -0.00079 -0.00050 0.00010 90 4YZ 0.00022 -0.00033 0.00077 0.00025 0.01113 91 7 H 1S -0.00740 0.01396 -0.00434 -0.03465 0.00165 92 2S -0.00879 0.01752 -0.01934 -0.05644 0.00949 93 8 H 1S -0.00049 0.00033 -0.00113 -0.00115 0.00014 94 2S 0.00042 -0.00294 0.00675 0.00046 -0.00702 95 9 H 1S -0.00265 0.00756 -0.01670 0.00567 0.00834 96 2S -0.00323 0.01108 -0.02984 0.01181 0.02430 97 10 H 1S 0.00869 -0.01779 0.01915 -0.02584 -0.01203 98 2S 0.00882 -0.01732 0.03924 -0.05009 -0.02173 99 11 H 1S -0.05281 0.10156 0.00875 0.09032 -0.25155 100 2S -0.00546 0.01887 0.01037 0.07539 -0.22900 101 12 H 1S 0.00772 -0.01921 -0.01933 0.02839 -0.01278 102 2S 0.00965 -0.02081 -0.02580 0.05021 -0.03034 103 13 H 1S 0.00894 -0.02199 0.00349 0.02900 0.02023 104 2S 0.01078 -0.02343 0.01093 0.05346 0.03340 105 14 H 1S -0.05405 0.10614 0.21064 0.09040 0.13868 106 2S -0.00822 0.02620 0.18636 0.07386 0.12011 107 15 C 1S -0.00404 0.00640 -0.01480 0.00214 -0.00331 108 2S 0.00789 -0.01540 0.03497 -0.00609 0.00518 109 2PX 0.00774 -0.02111 0.02717 -0.00203 0.00394 110 2PY 0.00357 -0.00684 0.01678 -0.00384 0.00779 111 2PZ 0.00121 -0.00079 0.01965 0.00375 -0.01315 112 3S 0.01382 -0.02488 0.06266 -0.00297 0.04178 113 3PX 0.00453 -0.00302 -0.00045 0.00644 -0.00015 114 3PY 0.00197 -0.00622 0.02372 -0.00020 0.01076 115 3PZ -0.00091 -0.00359 0.02091 0.01373 -0.00201 116 4XX -0.00207 0.00420 -0.01158 0.00253 0.00207 117 4YY 0.00038 -0.00133 0.00288 -0.00104 -0.00081 118 4ZZ 0.00052 -0.00168 0.00427 -0.00096 -0.00047 119 4XY 0.00032 -0.00069 0.00151 -0.00011 -0.00011 120 4XZ 0.00077 -0.00155 0.00270 -0.00046 0.00054 121 4YZ -0.00019 0.00021 0.00067 -0.00093 -0.00088 122 16 O 1S 0.00138 -0.00286 0.00803 -0.00230 -0.00008 123 2S -0.00355 0.00617 -0.01629 0.00542 0.00290 124 2PX -0.01012 0.02370 -0.04904 0.01266 0.01106 125 2PY -0.00155 -0.00570 0.00129 0.00159 0.00248 126 2PZ -0.00120 -0.00282 -0.01059 0.00190 0.01357 127 3S -0.00474 0.01662 -0.05518 0.01222 -0.01041 128 3PX -0.00672 0.01873 -0.04362 0.00808 0.00346 129 3PY -0.00081 -0.00443 0.00469 -0.00083 0.00264 130 3PZ -0.00165 -0.00086 -0.00852 0.00093 0.01293 131 4XX 0.00009 -0.00071 0.00250 -0.00025 0.00059 132 4YY -0.00018 -0.00030 0.00082 -0.00022 0.00069 133 4ZZ -0.00020 -0.00080 0.00126 0.00007 0.00106 134 4XY 0.00040 -0.00124 0.00219 -0.00064 -0.00019 135 4XZ -0.00003 -0.00004 0.00038 -0.00011 -0.00010 136 4YZ 0.00002 0.00016 0.00037 -0.00023 -0.00066 137 17 C 1S -0.00051 0.00063 -0.00143 0.00128 0.00033 138 2S 0.00136 -0.00245 0.00425 -0.00190 -0.00039 139 2PX 0.00216 -0.00352 0.00596 -0.00306 -0.00087 140 2PY 0.00305 -0.00426 0.01099 -0.00262 0.00013 141 2PZ 0.00002 -0.00052 -0.00188 0.00155 -0.00366 142 3S 0.00266 -0.00502 0.01119 -0.00896 -0.00436 143 3PX -0.00115 0.00260 -0.00251 -0.00301 0.00509 144 3PY 0.00157 -0.00337 0.00924 -0.00172 -0.00073 145 3PZ -0.00016 -0.00078 -0.00440 0.00159 -0.00220 146 4XX -0.00058 0.00124 -0.00223 0.00067 0.00079 147 4YY 0.00035 -0.00087 0.00128 -0.00026 0.00011 148 4ZZ 0.00018 -0.00021 0.00097 -0.00011 -0.00080 149 4XY -0.00007 0.00046 -0.00114 0.00035 0.00021 150 4XZ -0.00001 -0.00013 0.00015 0.00025 0.00027 151 4YZ -0.00025 0.00009 -0.00091 0.00031 0.00055 152 18 C 1S -0.00201 0.00397 -0.00509 -0.00309 0.00355 153 2S 0.00390 -0.00723 0.00906 0.00551 -0.00458 154 2PX 0.00729 -0.01334 0.01771 0.01210 -0.00922 155 2PY 0.00199 -0.00525 0.01240 -0.00171 -0.00306 156 2PZ 0.00417 -0.00736 0.00815 0.00750 -0.00736 157 3S 0.00650 -0.01532 0.03117 0.01697 -0.03990 158 3PX 0.00473 -0.01212 0.01527 0.00555 -0.00786 159 3PY 0.00015 -0.00220 0.01316 0.00104 -0.00018 160 3PZ 0.00338 -0.00393 0.00748 0.01591 -0.01180 161 4XX -0.00012 0.00009 -0.00020 0.00090 -0.00090 162 4YY -0.00002 0.00014 0.00074 -0.00145 0.00016 163 4ZZ -0.00031 0.00070 -0.00081 0.00036 0.00098 164 4XY -0.00008 -0.00014 0.00023 -0.00040 0.00020 165 4XZ 0.00045 -0.00064 0.00086 0.00087 -0.00022 166 4YZ 0.00014 -0.00016 0.00053 0.00107 0.00009 167 19 H 1S 0.00416 -0.00962 0.01323 -0.00375 0.00763 168 2S 0.00046 -0.00469 0.00563 0.00590 -0.00817 169 20 H 1S 0.00087 -0.00115 0.00296 -0.00036 -0.00368 170 2S -0.00021 0.00203 0.00242 0.00098 0.00024 171 21 H 1S -0.00231 0.00442 -0.00839 0.00219 0.00340 172 2S -0.00467 0.00897 -0.01793 0.00386 0.00842 173 22 H 1S -0.00116 0.00282 -0.00386 0.00157 0.00448 174 2S -0.00228 0.00543 -0.00532 0.00839 0.00952 175 23 O 1S -0.00034 0.00111 -0.00097 -0.00031 -0.00001 176 2S 0.00064 -0.00247 0.00324 0.00127 -0.00130 177 2PX -0.00265 0.00455 -0.00740 -0.00269 0.00229 178 2PY -0.00188 0.00037 -0.00359 -0.00288 0.00250 179 2PZ -0.00015 -0.00063 0.00129 -0.00248 0.00141 180 3S 0.00284 -0.00839 0.00669 -0.00018 0.00480 181 3PX -0.00171 0.00246 -0.00523 -0.00436 0.00530 182 3PY -0.00101 -0.00012 -0.00509 -0.00085 0.00178 183 3PZ -0.00083 0.00107 -0.00028 -0.00284 0.00154 184 4XX -0.00003 0.00002 -0.00004 0.00021 -0.00008 185 4YY -0.00009 0.00007 0.00020 -0.00007 -0.00058 186 4ZZ -0.00006 0.00012 0.00045 0.00035 -0.00039 187 4XY -0.00005 0.00008 -0.00025 -0.00004 0.00012 188 4XZ -0.00005 0.00009 0.00004 -0.00007 0.00011 189 4YZ 0.00004 -0.00012 0.00017 0.00010 0.00003 66 67 68 69 70 66 3S 0.32721 67 3PX -0.03411 0.09913 68 3PY 0.00115 0.00011 0.08829 69 3PZ 0.01056 -0.00421 0.00114 0.08414 70 4XX -0.00134 0.00112 0.00368 0.00611 0.00126 71 4YY -0.00454 -0.00014 -0.00625 0.00028 -0.00030 72 4ZZ -0.00041 0.00129 0.00415 -0.00738 -0.00038 73 4XY 0.00222 0.00604 0.00100 0.00065 0.00011 74 4XZ 0.00133 0.00741 0.00099 0.00169 0.00029 75 4YZ -0.00110 0.00064 -0.00050 0.00652 0.00050 76 6 C 1S 0.00457 0.00226 0.01300 -0.00190 0.00194 77 2S 0.01357 -0.00695 -0.03934 0.00435 -0.00461 78 2PX -0.00621 -0.00548 -0.01943 -0.00125 0.00073 79 2PY 0.12698 0.00381 -0.14999 -0.00361 -0.00802 80 2PZ 0.01219 -0.00155 0.01090 -0.00121 -0.00064 81 3S -0.00469 -0.00651 -0.02982 0.00665 -0.00541 82 3PX -0.00651 -0.00732 -0.01117 0.00070 0.00057 83 3PY 0.02982 0.01117 -0.07061 -0.00566 -0.00427 84 3PZ 0.00665 0.00071 0.00565 -0.00223 -0.00029 85 4XX -0.00541 0.00057 0.00427 -0.00029 0.00017 86 4YY 0.01357 0.00009 -0.00470 -0.00017 -0.00019 87 4ZZ -0.00625 0.00023 0.00315 0.00004 0.00023 88 4XY -0.00010 0.00559 0.00001 0.00002 0.00004 89 4XZ 0.00032 -0.00078 -0.00068 0.00023 0.00002 90 4YZ -0.00083 0.00028 0.00016 0.00512 0.00044 91 7 H 1S 0.05192 -0.00357 -0.03527 0.00049 -0.00033 92 2S 0.05267 -0.00913 -0.04399 0.00223 -0.00035 93 8 H 1S 0.00392 -0.00043 -0.00273 0.00103 0.00010 94 2S -0.00176 0.00476 -0.00209 -0.00241 -0.00046 95 9 H 1S 0.01381 -0.01771 0.00747 -0.00003 0.00141 96 2S 0.01763 -0.02376 0.01098 0.00757 0.00265 97 10 H 1S -0.05336 0.01809 -0.00520 -0.00984 -0.00208 98 2S -0.04330 0.02309 -0.01328 -0.01244 -0.00391 99 11 H 1S 0.08660 0.00421 0.04061 -0.11197 -0.00817 100 2S 0.00460 0.00516 0.03147 -0.09862 -0.00784 101 12 H 1S -0.02354 -0.01520 0.01562 -0.00381 -0.00012 102 2S -0.02443 -0.01605 0.02014 -0.01174 0.00015 103 13 H 1S -0.03327 -0.00228 0.01503 0.01238 0.00155 104 2S -0.03207 0.00218 0.02064 0.01766 0.00320 105 14 H 1S 0.08317 0.10111 0.04433 0.05780 0.00767 106 2S 0.00251 0.09149 0.03463 0.04908 0.00767 107 15 C 1S 0.01910 -0.01468 0.00435 -0.00347 -0.00197 108 2S -0.03643 0.02745 -0.00839 0.00265 0.00397 109 2PX -0.03239 0.01862 -0.01555 -0.00879 0.00848 110 2PY -0.02207 0.01142 -0.00591 0.01280 0.00300 111 2PZ -0.01178 0.02600 0.00276 -0.01971 0.00481 112 3S -0.03691 0.03699 -0.01465 0.01934 0.00546 113 3PX 0.00073 -0.00344 -0.00144 0.00275 0.00282 114 3PY -0.01569 0.01088 0.00009 0.00853 0.00152 115 3PZ -0.00439 0.01374 0.00616 -0.00379 0.00205 116 4XX 0.00216 -0.00377 0.00140 -0.00020 0.00014 117 4YY -0.00080 0.00059 -0.00012 -0.00058 -0.00023 118 4ZZ 0.00007 0.00088 -0.00072 0.00130 -0.00012 119 4XY -0.00211 0.00128 -0.00073 -0.00053 0.00025 120 4XZ -0.00432 0.00295 -0.00129 -0.00187 0.00050 121 4YZ 0.00119 0.00039 -0.00004 -0.00065 0.00002 122 16 O 1S -0.00666 0.00418 -0.00412 -0.00090 0.00039 123 2S 0.00858 -0.00552 0.00928 0.00350 -0.00067 124 2PX 0.05486 -0.03478 0.01849 0.03033 -0.00363 125 2PY 0.05048 -0.02312 0.00310 0.00673 -0.00039 126 2PZ 0.06750 -0.04152 0.00473 0.04287 -0.00057 127 3S 0.03563 -0.03091 0.01503 -0.00247 -0.00156 128 3PX 0.04373 -0.03136 0.01192 0.02064 -0.00261 129 3PY 0.03421 -0.01393 0.00086 0.00484 -0.00022 130 3PZ 0.05176 -0.03106 0.00466 0.03317 -0.00102 131 4XX -0.00041 0.00127 0.00010 0.00083 0.00013 132 4YY -0.00402 0.00184 -0.00055 -0.00020 0.00005 133 4ZZ -0.00075 0.00035 -0.00016 0.00057 0.00001 134 4XY -0.00177 0.00109 -0.00079 -0.00073 0.00017 135 4XZ 0.00130 -0.00029 0.00006 0.00015 0.00006 136 4YZ -0.00191 0.00133 -0.00016 -0.00166 -0.00004 137 17 C 1S 0.00441 -0.00195 0.00174 -0.00054 -0.00013 138 2S -0.01066 0.00371 -0.00450 0.00153 0.00046 139 2PX -0.02253 0.00720 -0.00801 -0.00182 0.00085 140 2PY -0.01986 0.01115 -0.00186 0.00036 0.00069 141 2PZ -0.00499 0.00110 0.00019 -0.00543 -0.00078 142 3S -0.01702 0.00755 -0.00930 -0.00025 0.00043 143 3PX 0.00293 -0.00166 -0.00166 0.00282 0.00040 144 3PY -0.00174 0.00256 -0.00222 0.00177 0.00023 145 3PZ 0.00303 -0.00449 0.00037 0.00136 -0.00081 146 4XX 0.00438 -0.00203 0.00105 0.00150 -0.00016 147 4YY 0.00007 -0.00003 -0.00010 0.00019 0.00011 148 4ZZ -0.00393 0.00211 -0.00056 -0.00179 0.00002 149 4XY -0.00012 -0.00035 0.00061 0.00099 -0.00006 150 4XZ 0.00141 -0.00049 0.00049 0.00036 0.00002 151 4YZ 0.00333 -0.00212 0.00020 0.00163 -0.00010 152 18 C 1S 0.00640 -0.00107 -0.00178 0.00186 0.00011 153 2S -0.01287 0.00281 0.00199 -0.00115 -0.00032 154 2PX -0.04812 0.01537 0.00985 -0.00349 0.00049 155 2PY 0.00274 0.00377 0.00450 -0.00887 -0.00131 156 2PZ -0.03182 0.00654 0.00085 -0.00366 -0.00080 157 3S -0.02409 0.01008 0.01165 -0.01614 -0.00180 158 3PX -0.02163 0.00772 0.00347 -0.00294 0.00002 159 3PY 0.00464 0.00211 0.00605 -0.00261 -0.00096 160 3PZ -0.01306 0.00414 0.00708 -0.00477 -0.00003 161 4XX -0.00074 0.00004 0.00050 -0.00014 -0.00009 162 4YY 0.00038 0.00080 -0.00129 -0.00025 0.00004 163 4ZZ 0.00199 -0.00099 0.00052 0.00062 0.00008 164 4XY -0.00056 0.00033 -0.00004 -0.00046 0.00019 165 4XZ -0.00289 0.00092 0.00083 -0.00019 0.00000 166 4YZ -0.00050 0.00066 0.00090 -0.00027 0.00021 167 19 H 1S -0.01062 -0.00064 -0.00584 0.01638 -0.00073 168 2S 0.00470 -0.00791 0.00164 0.01098 -0.00236 169 20 H 1S -0.01644 0.00772 -0.00280 -0.00734 -0.00002 170 2S -0.01638 0.01097 -0.00007 -0.01112 0.00057 171 21 H 1S 0.02124 -0.00911 0.00519 0.00660 -0.00057 172 2S 0.03727 -0.01743 0.00884 0.01117 -0.00089 173 22 H 1S 0.01260 -0.00351 0.00204 0.00335 0.00117 174 2S 0.01785 -0.00445 0.00695 0.00442 0.00189 175 23 O 1S -0.00081 0.00027 0.00041 0.00099 -0.00007 176 2S 0.00248 -0.00064 -0.00141 -0.00299 0.00025 177 2PX 0.01723 -0.00598 -0.00487 0.00035 -0.00016 178 2PY 0.02036 -0.01342 -0.00969 0.00863 0.00004 179 2PZ 0.00801 -0.00176 0.00157 -0.00398 0.00014 180 3S -0.00253 0.00025 0.00021 -0.00050 0.00006 181 3PX 0.01011 -0.00347 -0.00385 0.00092 0.00003 182 3PY 0.01439 -0.01092 -0.00656 0.00701 -0.00005 183 3PZ 0.01075 -0.00244 0.00062 -0.00246 0.00007 184 4XX 0.00042 -0.00023 0.00005 0.00022 0.00000 185 4YY 0.00034 -0.00018 -0.00067 0.00014 0.00000 186 4ZZ -0.00016 0.00055 0.00030 -0.00047 0.00007 187 4XY 0.00091 -0.00040 -0.00014 -0.00009 -0.00006 188 4XZ -0.00015 0.00005 0.00004 0.00001 -0.00001 189 4YZ -0.00006 -0.00001 0.00003 -0.00006 0.00004 71 72 73 74 75 71 4YY 0.00125 72 4ZZ -0.00040 0.00143 73 4XY -0.00020 0.00006 0.00086 74 4XZ -0.00002 -0.00021 0.00056 0.00088 75 4YZ 0.00013 -0.00063 0.00003 0.00017 0.00089 76 6 C 1S -0.00698 0.00232 0.00026 0.00002 -0.00022 77 2S 0.01202 -0.00546 -0.00029 -0.00012 0.00033 78 2PX 0.00021 0.00119 -0.01072 -0.00079 -0.00077 79 2PY 0.00854 -0.00754 0.00029 0.00050 0.00025 80 2PZ 0.00018 -0.00050 -0.00053 0.00010 -0.01113 81 3S 0.01357 -0.00625 0.00010 0.00032 0.00083 82 3PX 0.00009 0.00023 -0.00559 -0.00078 -0.00028 83 3PY 0.00470 -0.00315 0.00001 0.00068 0.00017 84 3PZ -0.00016 0.00003 -0.00002 0.00023 -0.00512 85 4XX -0.00019 0.00023 -0.00004 0.00002 -0.00044 86 4YY -0.00004 -0.00017 0.00008 0.00009 -0.00002 87 4ZZ -0.00017 0.00026 -0.00006 -0.00003 0.00047 88 4XY -0.00008 0.00006 0.00063 0.00046 0.00013 89 4XZ 0.00009 -0.00003 -0.00046 -0.00006 -0.00013 90 4YZ 0.00002 -0.00047 0.00013 0.00013 0.00079 91 7 H 1S -0.00010 -0.00064 -0.00157 -0.00025 0.00095 92 2S 0.00041 -0.00177 -0.00217 -0.00086 0.00132 93 8 H 1S -0.00036 0.00065 0.00086 -0.00063 -0.00028 94 2S -0.00067 0.00171 0.00174 -0.00107 -0.00103 95 9 H 1S 0.00008 -0.00170 -0.00038 0.00152 0.00021 96 2S -0.00024 -0.00298 -0.00080 0.00161 0.00079 97 10 H 1S 0.00621 -0.00137 -0.00485 -0.00014 0.00258 98 2S 0.00669 -0.00148 -0.00269 0.00126 0.00158 99 11 H 1S -0.00563 0.01394 0.00071 -0.00148 -0.01030 100 2S -0.00413 0.01340 -0.00005 -0.00261 -0.00954 101 12 H 1S 0.00231 0.00077 -0.00647 -0.00138 -0.00456 102 2S -0.00085 0.00269 -0.00594 -0.00189 -0.00482 103 13 H 1S 0.00194 -0.00061 -0.00002 0.00002 0.00770 104 2S -0.00138 0.00014 0.00031 0.00046 0.00741 105 14 H 1S -0.00518 -0.00227 0.00898 0.01120 0.00515 106 2S -0.00369 -0.00259 0.00767 0.00964 0.00511 107 15 C 1S 0.00019 0.00035 -0.00048 -0.00108 -0.00008 108 2S -0.00072 -0.00120 0.00118 0.00272 0.00021 109 2PX -0.00296 -0.00395 0.00090 0.00312 -0.00053 110 2PY -0.00079 -0.00095 0.00056 0.00129 -0.00099 111 2PZ -0.00115 -0.00194 0.00088 0.00101 -0.00114 112 3S -0.00158 -0.00187 0.00194 0.00383 0.00237 113 3PX -0.00155 -0.00103 -0.00006 0.00115 -0.00022 114 3PY -0.00008 -0.00094 0.00083 0.00151 -0.00001 115 3PZ -0.00080 -0.00017 0.00075 0.00080 -0.00010 116 4XX -0.00014 -0.00015 -0.00031 -0.00041 -0.00002 117 4YY 0.00023 -0.00001 -0.00007 0.00009 0.00010 118 4ZZ 0.00000 0.00025 0.00017 0.00002 -0.00003 119 4XY 0.00006 -0.00014 -0.00007 0.00014 0.00004 120 4XZ -0.00017 -0.00021 0.00009 0.00010 -0.00001 121 4YZ 0.00010 -0.00007 -0.00006 0.00000 0.00003 122 16 O 1S 0.00019 0.00002 0.00027 0.00029 -0.00006 123 2S -0.00018 0.00018 -0.00052 -0.00057 0.00025 124 2PX 0.00100 0.00218 -0.00127 -0.00288 0.00027 125 2PY -0.00080 -0.00084 0.00000 -0.00018 0.00059 126 2PZ 0.00021 0.00072 -0.00065 -0.00066 0.00103 127 3S -0.00095 0.00030 -0.00170 -0.00187 -0.00032 128 3PX 0.00054 0.00148 -0.00115 -0.00220 -0.00010 129 3PY -0.00042 -0.00065 0.00008 0.00003 0.00048 130 3PZ 0.00044 0.00068 -0.00052 -0.00064 0.00096 131 4XX 0.00001 -0.00002 0.00009 0.00011 0.00001 132 4YY 0.00007 0.00002 -0.00001 0.00002 0.00002 133 4ZZ 0.00001 0.00001 0.00002 0.00002 0.00006 134 4XY -0.00006 -0.00011 0.00005 0.00012 -0.00002 135 4XZ 0.00001 -0.00004 0.00001 0.00001 -0.00001 136 4YZ 0.00003 -0.00002 0.00001 0.00001 -0.00002 137 17 C 1S -0.00001 -0.00008 0.00004 -0.00011 0.00006 138 2S -0.00019 0.00018 -0.00004 0.00014 -0.00024 139 2PX -0.00028 -0.00014 0.00000 0.00044 -0.00022 140 2PY 0.00036 -0.00001 0.00055 0.00072 0.00002 141 2PZ -0.00014 0.00028 -0.00003 -0.00041 0.00003 142 3S -0.00025 0.00023 -0.00004 0.00029 -0.00035 143 3PX 0.00020 -0.00058 0.00002 0.00026 -0.00001 144 3PY 0.00006 -0.00003 0.00053 0.00043 -0.00004 145 3PZ -0.00013 0.00070 -0.00007 -0.00056 0.00008 146 4XX 0.00009 0.00008 0.00001 -0.00012 0.00002 147 4YY -0.00005 -0.00005 0.00000 0.00009 0.00004 148 4ZZ -0.00001 -0.00003 0.00001 0.00002 -0.00005 149 4XY 0.00004 0.00007 -0.00008 -0.00005 0.00002 150 4XZ -0.00002 -0.00002 0.00000 0.00001 0.00002 151 4YZ 0.00000 0.00002 -0.00006 -0.00008 0.00004 152 18 C 1S -0.00002 -0.00038 0.00019 -0.00015 0.00001 153 2S 0.00006 0.00094 -0.00070 0.00009 0.00002 154 2PX -0.00077 0.00083 -0.00041 0.00071 -0.00050 155 2PY 0.00139 -0.00047 0.00073 0.00075 0.00145 156 2PZ 0.00014 0.00092 -0.00040 -0.00027 -0.00021 157 3S 0.00041 0.00238 -0.00173 0.00082 -0.00178 158 3PX -0.00030 0.00084 0.00045 0.00033 -0.00023 159 3PY 0.00120 -0.00047 0.00063 0.00080 0.00114 160 3PZ -0.00040 0.00088 -0.00037 0.00025 -0.00056 161 4XX 0.00005 0.00003 0.00032 -0.00003 -0.00015 162 4YY -0.00002 -0.00003 -0.00007 0.00005 0.00008 163 4ZZ -0.00006 -0.00002 -0.00014 -0.00001 0.00005 164 4XY -0.00005 -0.00012 0.00012 0.00007 -0.00004 165 4XZ -0.00001 0.00002 -0.00007 0.00003 -0.00002 166 4YZ -0.00007 -0.00008 0.00009 0.00006 -0.00006 167 19 H 1S -0.00004 0.00114 0.00050 0.00063 0.00027 168 2S -0.00012 0.00273 0.00045 -0.00063 -0.00044 169 20 H 1S -0.00013 -0.00006 0.00001 0.00001 -0.00019 170 2S 0.00010 -0.00102 0.00011 0.00046 -0.00016 171 21 H 1S 0.00030 0.00025 -0.00001 -0.00044 0.00010 172 2S 0.00059 0.00008 0.00000 -0.00068 0.00028 173 22 H 1S -0.00057 -0.00026 -0.00030 0.00019 -0.00012 174 2S -0.00072 -0.00075 0.00005 0.00049 0.00036 175 23 O 1S -0.00001 0.00003 -0.00028 -0.00003 -0.00001 176 2S -0.00003 -0.00001 0.00068 0.00011 -0.00014 177 2PX 0.00035 0.00025 0.00141 -0.00041 -0.00055 178 2PY -0.00029 -0.00033 0.00006 -0.00037 -0.00026 179 2PZ -0.00029 0.00027 0.00025 0.00031 0.00011 180 3S 0.00015 -0.00008 0.00191 0.00013 0.00074 181 3PX 0.00027 -0.00009 0.00129 -0.00025 -0.00011 182 3PY -0.00036 -0.00004 0.00009 -0.00047 -0.00020 183 3PZ -0.00012 0.00014 0.00016 0.00020 0.00005 184 4XX -0.00002 0.00005 -0.00006 -0.00002 -0.00004 185 4YY -0.00003 0.00002 -0.00002 0.00000 -0.00007 186 4ZZ -0.00005 -0.00003 -0.00002 0.00005 -0.00006 187 4XY 0.00005 0.00000 0.00006 -0.00002 0.00001 188 4XZ 0.00001 0.00000 -0.00002 0.00001 0.00001 189 4YZ -0.00004 0.00001 0.00002 0.00002 -0.00002 76 77 78 79 80 76 6 C 1S 2.05162 77 2S -0.05387 0.30577 78 2PX -0.00226 0.00445 0.39274 79 2PY 0.00214 -0.00106 -0.00769 0.38064 80 2PZ 0.00053 0.00085 0.01096 0.00325 0.40359 81 3S -0.19026 0.28969 -0.04299 0.00142 0.01765 82 3PX 0.00418 -0.00054 0.19122 -0.00183 0.00279 83 3PY -0.00050 -0.00392 -0.00380 0.17640 -0.00154 84 3PZ 0.00047 -0.00235 0.00029 0.00062 0.17972 85 4XX -0.01665 -0.00262 0.00147 -0.00886 0.01483 86 4YY -0.01546 -0.00526 -0.00003 0.01569 0.00043 87 4ZZ -0.01753 -0.00064 0.00277 -0.01029 -0.01731 88 4XY 0.00153 -0.00317 -0.01213 0.00121 -0.00194 89 4XZ -0.00108 0.00274 0.01576 -0.00126 0.00436 90 4YZ -0.00072 0.00137 -0.00167 -0.00096 -0.01444 91 7 H 1S 0.00869 -0.01779 0.01915 0.02584 -0.01202 92 2S 0.00882 -0.01732 0.03924 0.05010 -0.02172 93 8 H 1S -0.00265 0.00756 -0.01670 -0.00567 0.00834 94 2S -0.00323 0.01108 -0.02984 -0.01182 0.02430 95 9 H 1S -0.00049 0.00033 -0.00113 0.00115 0.00014 96 2S 0.00042 -0.00294 0.00675 -0.00046 -0.00702 97 10 H 1S -0.00740 0.01396 -0.00434 0.03465 0.00166 98 2S -0.00879 0.01752 -0.01934 0.05644 0.00950 99 11 H 1S 0.00894 -0.02199 0.00349 -0.02901 0.02023 100 2S 0.01078 -0.02343 0.01093 -0.05347 0.03339 101 12 H 1S -0.05405 0.10614 0.21064 -0.09043 0.13866 102 2S -0.00822 0.02620 0.18637 -0.07389 0.12009 103 13 H 1S -0.05281 0.10156 0.00875 -0.09027 -0.25157 104 2S -0.00546 0.01887 0.01037 -0.07534 -0.22902 105 14 H 1S 0.00772 -0.01921 -0.01933 -0.02839 -0.01278 106 2S 0.00965 -0.02081 -0.02580 -0.05021 -0.03035 107 15 C 1S -0.00201 0.00397 -0.00509 0.00309 0.00355 108 2S 0.00390 -0.00723 0.00906 -0.00551 -0.00458 109 2PX 0.00729 -0.01334 0.01771 -0.01210 -0.00922 110 2PY -0.00199 0.00525 -0.01241 -0.00171 0.00306 111 2PZ 0.00417 -0.00736 0.00815 -0.00750 -0.00736 112 3S 0.00650 -0.01532 0.03117 -0.01696 -0.03990 113 3PX 0.00473 -0.01212 0.01527 -0.00555 -0.00786 114 3PY -0.00015 0.00220 -0.01316 0.00104 0.00019 115 3PZ 0.00338 -0.00393 0.00748 -0.01590 -0.01180 116 4XX -0.00012 0.00009 -0.00020 -0.00090 -0.00090 117 4YY -0.00002 0.00014 0.00074 0.00145 0.00016 118 4ZZ -0.00031 0.00070 -0.00081 -0.00036 0.00098 119 4XY 0.00008 0.00014 -0.00023 -0.00040 -0.00020 120 4XZ 0.00045 -0.00064 0.00086 -0.00087 -0.00022 121 4YZ -0.00014 0.00016 -0.00053 0.00107 -0.00009 122 16 O 1S -0.00034 0.00111 -0.00097 0.00031 -0.00001 123 2S 0.00064 -0.00247 0.00324 -0.00127 -0.00130 124 2PX -0.00265 0.00455 -0.00740 0.00269 0.00229 125 2PY 0.00188 -0.00037 0.00359 -0.00288 -0.00251 126 2PZ -0.00015 -0.00063 0.00129 0.00248 0.00141 127 3S 0.00284 -0.00839 0.00669 0.00018 0.00480 128 3PX -0.00171 0.00246 -0.00523 0.00436 0.00530 129 3PY 0.00101 0.00012 0.00509 -0.00085 -0.00178 130 3PZ -0.00083 0.00107 -0.00028 0.00284 0.00154 131 4XX -0.00003 0.00002 -0.00004 -0.00021 -0.00008 132 4YY -0.00009 0.00007 0.00020 0.00007 -0.00058 133 4ZZ -0.00006 0.00012 0.00045 -0.00035 -0.00039 134 4XY 0.00005 -0.00008 0.00025 -0.00004 -0.00012 135 4XZ -0.00005 0.00009 0.00004 0.00007 0.00011 136 4YZ -0.00004 0.00012 -0.00017 0.00010 -0.00003 137 17 C 1S -0.00051 0.00063 -0.00143 -0.00128 0.00033 138 2S 0.00136 -0.00245 0.00425 0.00190 -0.00039 139 2PX 0.00216 -0.00352 0.00596 0.00306 -0.00087 140 2PY -0.00305 0.00426 -0.01099 -0.00262 -0.00013 141 2PZ 0.00002 -0.00052 -0.00188 -0.00155 -0.00366 142 3S 0.00266 -0.00502 0.01119 0.00897 -0.00436 143 3PX -0.00115 0.00260 -0.00251 0.00301 0.00509 144 3PY -0.00157 0.00337 -0.00924 -0.00172 0.00073 145 3PZ -0.00016 -0.00078 -0.00440 -0.00159 -0.00220 146 4XX -0.00058 0.00124 -0.00223 -0.00067 0.00079 147 4YY 0.00035 -0.00087 0.00128 0.00026 0.00011 148 4ZZ 0.00018 -0.00021 0.00097 0.00011 -0.00080 149 4XY 0.00007 -0.00046 0.00114 0.00035 -0.00021 150 4XZ -0.00001 -0.00013 0.00015 -0.00025 0.00027 151 4YZ 0.00025 -0.00009 0.00091 0.00031 -0.00055 152 18 C 1S -0.00404 0.00640 -0.01480 -0.00214 -0.00331 153 2S 0.00789 -0.01540 0.03497 0.00609 0.00518 154 2PX 0.00774 -0.02111 0.02717 0.00203 0.00395 155 2PY -0.00357 0.00684 -0.01679 -0.00384 -0.00779 156 2PZ 0.00121 -0.00078 0.01964 -0.00375 -0.01315 157 3S 0.01382 -0.02488 0.06266 0.00296 0.04178 158 3PX 0.00453 -0.00302 -0.00045 -0.00644 -0.00015 159 3PY -0.00197 0.00622 -0.02373 -0.00020 -0.01075 160 3PZ -0.00091 -0.00358 0.02090 -0.01373 -0.00202 161 4XX -0.00207 0.00420 -0.01158 -0.00253 0.00207 162 4YY 0.00038 -0.00133 0.00288 0.00104 -0.00081 163 4ZZ 0.00052 -0.00168 0.00427 0.00096 -0.00047 164 4XY -0.00032 0.00069 -0.00151 -0.00011 0.00011 165 4XZ 0.00077 -0.00155 0.00270 0.00046 0.00054 166 4YZ 0.00019 -0.00021 -0.00067 -0.00093 0.00088 167 19 H 1S -0.00116 0.00282 -0.00386 -0.00157 0.00448 168 2S -0.00228 0.00543 -0.00532 -0.00839 0.00951 169 20 H 1S 0.00087 -0.00115 0.00296 0.00036 -0.00368 170 2S -0.00021 0.00203 0.00242 -0.00098 0.00024 171 21 H 1S -0.00231 0.00442 -0.00839 -0.00219 0.00339 172 2S -0.00467 0.00897 -0.01793 -0.00386 0.00842 173 22 H 1S 0.00416 -0.00962 0.01323 0.00375 0.00763 174 2S 0.00046 -0.00469 0.00563 -0.00589 -0.00817 175 23 O 1S 0.00138 -0.00286 0.00803 0.00230 -0.00008 176 2S -0.00355 0.00617 -0.01629 -0.00542 0.00290 177 2PX -0.01012 0.02370 -0.04904 -0.01267 0.01105 178 2PY 0.00155 0.00570 -0.00129 0.00159 -0.00248 179 2PZ -0.00120 -0.00281 -0.01059 -0.00190 0.01357 180 3S -0.00474 0.01662 -0.05518 -0.01222 -0.01042 181 3PX -0.00672 0.01873 -0.04362 -0.00808 0.00345 182 3PY 0.00081 0.00443 -0.00469 -0.00083 -0.00265 183 3PZ -0.00165 -0.00086 -0.00852 -0.00093 0.01292 184 4XX 0.00009 -0.00071 0.00250 0.00025 0.00059 185 4YY -0.00018 -0.00030 0.00082 0.00022 0.00069 186 4ZZ -0.00020 -0.00080 0.00126 -0.00007 0.00106 187 4XY -0.00040 0.00124 -0.00219 -0.00064 0.00019 188 4XZ -0.00003 -0.00004 0.00038 0.00011 -0.00010 189 4YZ -0.00002 -0.00016 -0.00037 -0.00023 0.00066 81 82 83 84 85 81 3S 0.32721 82 3PX -0.03411 0.09913 83 3PY -0.00115 -0.00011 0.08829 84 3PZ 0.01056 -0.00421 -0.00114 0.08414 85 4XX -0.00134 0.00112 -0.00368 0.00610 0.00126 86 4YY -0.00454 -0.00014 0.00625 0.00029 -0.00030 87 4ZZ -0.00041 0.00129 -0.00415 -0.00739 -0.00038 88 4XY -0.00222 -0.00604 0.00100 -0.00065 -0.00011 89 4XZ 0.00133 0.00741 -0.00099 0.00169 0.00029 90 4YZ 0.00110 -0.00064 -0.00050 -0.00652 -0.00050 91 7 H 1S -0.05336 0.01809 0.00520 -0.00984 -0.00208 92 2S -0.04330 0.02309 0.01329 -0.01244 -0.00391 93 8 H 1S 0.01381 -0.01771 -0.00747 -0.00003 0.00141 94 2S 0.01763 -0.02376 -0.01098 0.00757 0.00265 95 9 H 1S 0.00392 -0.00043 0.00273 0.00103 0.00010 96 2S -0.00176 0.00476 0.00209 -0.00241 -0.00046 97 10 H 1S 0.05192 -0.00357 0.03527 0.00050 -0.00033 98 2S 0.05267 -0.00913 0.04399 0.00224 -0.00035 99 11 H 1S -0.03327 -0.00228 -0.01503 0.01238 0.00155 100 2S -0.03207 0.00218 -0.02064 0.01765 0.00320 101 12 H 1S 0.08317 0.10111 -0.04434 0.05779 0.00767 102 2S 0.00251 0.09149 -0.03464 0.04907 0.00767 103 13 H 1S 0.08660 0.00421 -0.04059 -0.11198 -0.00817 104 2S 0.00460 0.00516 -0.03145 -0.09863 -0.00784 105 14 H 1S -0.02354 -0.01520 -0.01562 -0.00382 -0.00012 106 2S -0.02443 -0.01605 -0.02014 -0.01175 0.00015 107 15 C 1S 0.00640 -0.00107 0.00178 0.00186 0.00011 108 2S -0.01287 0.00281 -0.00199 -0.00115 -0.00032 109 2PX -0.04812 0.01537 -0.00985 -0.00349 0.00049 110 2PY -0.00273 -0.00378 0.00450 0.00887 0.00131 111 2PZ -0.03182 0.00653 -0.00085 -0.00365 -0.00080 112 3S -0.02409 0.01008 -0.01165 -0.01615 -0.00180 113 3PX -0.02163 0.00772 -0.00347 -0.00294 0.00002 114 3PY -0.00464 -0.00211 0.00605 0.00261 0.00096 115 3PZ -0.01306 0.00414 -0.00708 -0.00477 -0.00003 116 4XX -0.00074 0.00004 -0.00050 -0.00014 -0.00009 117 4YY 0.00038 0.00080 0.00129 -0.00025 0.00004 118 4ZZ 0.00199 -0.00099 -0.00052 0.00062 0.00008 119 4XY 0.00056 -0.00033 -0.00004 0.00046 -0.00019 120 4XZ -0.00289 0.00092 -0.00083 -0.00019 0.00000 121 4YZ 0.00050 -0.00066 0.00090 0.00027 -0.00021 122 16 O 1S -0.00081 0.00027 -0.00041 0.00099 -0.00007 123 2S 0.00248 -0.00064 0.00141 -0.00299 0.00025 124 2PX 0.01723 -0.00598 0.00487 0.00035 -0.00016 125 2PY -0.02037 0.01342 -0.00969 -0.00863 -0.00004 126 2PZ 0.00800 -0.00175 -0.00157 -0.00398 0.00014 127 3S -0.00253 0.00025 -0.00021 -0.00050 0.00006 128 3PX 0.01011 -0.00347 0.00385 0.00092 0.00003 129 3PY -0.01439 0.01092 -0.00656 -0.00701 0.00005 130 3PZ 0.01074 -0.00244 -0.00062 -0.00246 0.00007 131 4XX 0.00042 -0.00023 -0.00005 0.00022 0.00000 132 4YY 0.00034 -0.00018 0.00067 0.00014 0.00000 133 4ZZ -0.00016 0.00055 -0.00030 -0.00047 0.00007 134 4XY -0.00091 0.00040 -0.00014 0.00009 0.00006 135 4XZ -0.00015 0.00005 -0.00004 0.00001 -0.00001 136 4YZ 0.00006 0.00001 0.00003 0.00006 -0.00004 137 17 C 1S 0.00441 -0.00195 -0.00174 -0.00054 -0.00013 138 2S -0.01066 0.00371 0.00450 0.00153 0.00046 139 2PX -0.02253 0.00720 0.00801 -0.00182 0.00085 140 2PY 0.01986 -0.01115 -0.00185 -0.00036 -0.00069 141 2PZ -0.00499 0.00110 -0.00019 -0.00543 -0.00078 142 3S -0.01702 0.00755 0.00930 -0.00024 0.00043 143 3PX 0.00293 -0.00166 0.00166 0.00282 0.00040 144 3PY 0.00174 -0.00256 -0.00222 -0.00177 -0.00023 145 3PZ 0.00303 -0.00449 -0.00037 0.00136 -0.00081 146 4XX 0.00438 -0.00203 -0.00105 0.00150 -0.00016 147 4YY 0.00007 -0.00003 0.00010 0.00019 0.00011 148 4ZZ -0.00394 0.00212 0.00056 -0.00179 0.00002 149 4XY 0.00012 0.00035 0.00061 -0.00099 0.00006 150 4XZ 0.00141 -0.00048 -0.00049 0.00036 0.00002 151 4YZ -0.00333 0.00212 0.00020 -0.00163 0.00010 152 18 C 1S 0.01910 -0.01468 -0.00435 -0.00347 -0.00197 153 2S -0.03643 0.02745 0.00839 0.00265 0.00397 154 2PX -0.03239 0.01862 0.01555 -0.00878 0.00848 155 2PY 0.02207 -0.01142 -0.00591 -0.01279 -0.00300 156 2PZ -0.01177 0.02600 -0.00275 -0.01971 0.00481 157 3S -0.03691 0.03699 0.01464 0.01934 0.00546 158 3PX 0.00073 -0.00344 0.00144 0.00275 0.00282 159 3PY 0.01569 -0.01088 0.00009 -0.00853 -0.00152 160 3PZ -0.00439 0.01374 -0.00616 -0.00379 0.00205 161 4XX 0.00216 -0.00377 -0.00140 -0.00020 0.00014 162 4YY -0.00080 0.00059 0.00012 -0.00058 -0.00023 163 4ZZ 0.00007 0.00088 0.00072 0.00130 -0.00012 164 4XY 0.00211 -0.00128 -0.00073 0.00053 -0.00025 165 4XZ -0.00432 0.00295 0.00129 -0.00186 0.00050 166 4YZ -0.00119 -0.00039 -0.00004 0.00064 -0.00002 167 19 H 1S 0.01260 -0.00351 -0.00204 0.00335 0.00117 168 2S 0.01785 -0.00445 -0.00695 0.00441 0.00189 169 20 H 1S -0.01644 0.00772 0.00281 -0.00734 -0.00002 170 2S -0.01638 0.01097 0.00007 -0.01112 0.00057 171 21 H 1S 0.02124 -0.00911 -0.00520 0.00660 -0.00057 172 2S 0.03727 -0.01743 -0.00884 0.01116 -0.00089 173 22 H 1S -0.01062 -0.00064 0.00583 0.01638 -0.00073 174 2S 0.00470 -0.00791 -0.00164 0.01098 -0.00236 175 23 O 1S -0.00666 0.00418 0.00412 -0.00090 0.00039 176 2S 0.00858 -0.00552 -0.00928 0.00350 -0.00067 177 2PX 0.05486 -0.03478 -0.01850 0.03033 -0.00363 178 2PY -0.05049 0.02313 0.00310 -0.00674 0.00040 179 2PZ 0.06749 -0.04151 -0.00474 0.04287 -0.00057 180 3S 0.03563 -0.03091 -0.01503 -0.00247 -0.00156 181 3PX 0.04373 -0.03136 -0.01193 0.02064 -0.00261 182 3PY -0.03423 0.01394 0.00086 -0.00485 0.00022 183 3PZ 0.05175 -0.03105 -0.00467 0.03317 -0.00102 184 4XX -0.00041 0.00127 -0.00010 0.00083 0.00013 185 4YY -0.00402 0.00184 0.00055 -0.00020 0.00005 186 4ZZ -0.00075 0.00035 0.00016 0.00057 0.00001 187 4XY 0.00177 -0.00109 -0.00079 0.00073 -0.00017 188 4XZ 0.00130 -0.00029 -0.00006 0.00015 0.00006 189 4YZ 0.00191 -0.00133 -0.00016 0.00166 0.00004 86 87 88 89 90 86 4YY 0.00125 87 4ZZ -0.00040 0.00143 88 4XY 0.00020 -0.00006 0.00086 89 4XZ -0.00002 -0.00021 -0.00056 0.00088 90 4YZ -0.00013 0.00063 0.00003 -0.00017 0.00089 91 7 H 1S 0.00621 -0.00137 0.00485 -0.00014 -0.00258 92 2S 0.00669 -0.00148 0.00269 0.00126 -0.00158 93 8 H 1S 0.00008 -0.00170 0.00038 0.00152 -0.00020 94 2S -0.00024 -0.00298 0.00080 0.00161 -0.00079 95 9 H 1S -0.00036 0.00065 -0.00086 -0.00063 0.00028 96 2S -0.00067 0.00171 -0.00174 -0.00107 0.00103 97 10 H 1S -0.00010 -0.00064 0.00157 -0.00025 -0.00095 98 2S 0.00041 -0.00177 0.00217 -0.00086 -0.00132 99 11 H 1S 0.00194 -0.00061 0.00002 0.00002 -0.00770 100 2S -0.00138 0.00013 -0.00031 0.00046 -0.00741 101 12 H 1S -0.00517 -0.00227 -0.00898 0.01119 -0.00515 102 2S -0.00369 -0.00259 -0.00767 0.00963 -0.00511 103 13 H 1S -0.00563 0.01394 -0.00071 -0.00148 0.01029 104 2S -0.00413 0.01341 0.00005 -0.00261 0.00953 105 14 H 1S 0.00231 0.00077 0.00647 -0.00138 0.00456 106 2S -0.00085 0.00269 0.00594 -0.00189 0.00482 107 15 C 1S -0.00002 -0.00038 -0.00019 -0.00015 -0.00001 108 2S 0.00006 0.00094 0.00070 0.00009 -0.00003 109 2PX -0.00077 0.00083 0.00041 0.00071 0.00050 110 2PY -0.00139 0.00047 0.00073 -0.00075 0.00145 111 2PZ 0.00014 0.00092 0.00040 -0.00027 0.00021 112 3S 0.00041 0.00238 0.00173 0.00082 0.00178 113 3PX -0.00030 0.00084 -0.00045 0.00033 0.00023 114 3PY -0.00120 0.00047 0.00063 -0.00080 0.00114 115 3PZ -0.00040 0.00088 0.00037 0.00025 0.00056 116 4XX 0.00005 0.00003 -0.00032 -0.00003 0.00015 117 4YY -0.00002 -0.00003 0.00007 0.00005 -0.00008 118 4ZZ -0.00006 -0.00002 0.00014 -0.00001 -0.00005 119 4XY 0.00005 0.00012 0.00012 -0.00007 -0.00004 120 4XZ -0.00001 0.00002 0.00007 0.00003 0.00002 121 4YZ 0.00007 0.00008 0.00009 -0.00006 -0.00006 122 16 O 1S -0.00001 0.00003 0.00028 -0.00003 0.00001 123 2S -0.00003 -0.00001 -0.00068 0.00011 0.00014 124 2PX 0.00035 0.00025 -0.00141 -0.00041 0.00055 125 2PY 0.00029 0.00033 0.00006 0.00037 -0.00026 126 2PZ -0.00029 0.00027 -0.00025 0.00031 -0.00011 127 3S 0.00015 -0.00008 -0.00191 0.00013 -0.00074 128 3PX 0.00027 -0.00009 -0.00129 -0.00025 0.00011 129 3PY 0.00036 0.00004 0.00009 0.00047 -0.00020 130 3PZ -0.00012 0.00014 -0.00016 0.00020 -0.00005 131 4XX -0.00002 0.00005 0.00006 -0.00002 0.00004 132 4YY -0.00003 0.00002 0.00002 0.00000 0.00007 133 4ZZ -0.00005 -0.00003 0.00002 0.00005 0.00006 134 4XY -0.00005 0.00000 0.00006 0.00002 0.00001 135 4XZ 0.00001 0.00000 0.00002 0.00001 -0.00001 136 4YZ 0.00004 -0.00001 0.00002 -0.00002 -0.00002 137 17 C 1S -0.00001 -0.00008 -0.00004 -0.00011 -0.00006 138 2S -0.00019 0.00018 0.00004 0.00014 0.00024 139 2PX -0.00028 -0.00014 0.00000 0.00044 0.00022 140 2PY -0.00036 0.00001 0.00055 -0.00072 0.00002 141 2PZ -0.00014 0.00028 0.00003 -0.00041 -0.00003 142 3S -0.00025 0.00023 0.00004 0.00029 0.00035 143 3PX 0.00020 -0.00058 -0.00002 0.00026 0.00001 144 3PY -0.00006 0.00003 0.00053 -0.00043 -0.00004 145 3PZ -0.00013 0.00070 0.00007 -0.00056 -0.00008 146 4XX 0.00009 0.00008 -0.00001 -0.00012 -0.00002 147 4YY -0.00005 -0.00005 0.00000 0.00009 -0.00004 148 4ZZ -0.00002 -0.00003 -0.00001 0.00002 0.00005 149 4XY -0.00004 -0.00007 -0.00008 0.00005 0.00002 150 4XZ -0.00002 -0.00002 0.00000 0.00001 -0.00002 151 4YZ 0.00000 -0.00002 -0.00006 0.00008 0.00004 152 18 C 1S 0.00019 0.00035 0.00048 -0.00108 0.00008 153 2S -0.00072 -0.00120 -0.00118 0.00272 -0.00021 154 2PX -0.00296 -0.00395 -0.00091 0.00312 0.00053 155 2PY 0.00080 0.00095 0.00056 -0.00129 -0.00099 156 2PZ -0.00115 -0.00194 -0.00088 0.00101 0.00114 157 3S -0.00158 -0.00187 -0.00194 0.00383 -0.00237 158 3PX -0.00155 -0.00103 0.00006 0.00115 0.00022 159 3PY 0.00008 0.00094 0.00083 -0.00151 -0.00001 160 3PZ -0.00080 -0.00017 -0.00075 0.00080 0.00010 161 4XX -0.00014 -0.00015 0.00031 -0.00041 0.00002 162 4YY 0.00023 -0.00001 0.00007 0.00009 -0.00010 163 4ZZ 0.00000 0.00025 -0.00017 0.00002 0.00003 164 4XY -0.00006 0.00014 -0.00007 -0.00014 0.00004 165 4XZ -0.00017 -0.00021 -0.00009 0.00010 0.00001 166 4YZ -0.00010 0.00007 -0.00006 0.00000 0.00003 167 19 H 1S -0.00057 -0.00026 0.00030 0.00019 0.00012 168 2S -0.00072 -0.00075 -0.00005 0.00049 -0.00036 169 20 H 1S -0.00013 -0.00006 -0.00001 0.00001 0.00019 170 2S 0.00010 -0.00102 -0.00011 0.00046 0.00016 171 21 H 1S 0.00030 0.00025 0.00001 -0.00044 -0.00010 172 2S 0.00059 0.00008 0.00000 -0.00068 -0.00028 173 22 H 1S -0.00004 0.00114 -0.00050 0.00063 -0.00027 174 2S -0.00012 0.00273 -0.00045 -0.00063 0.00044 175 23 O 1S 0.00019 0.00002 -0.00027 0.00029 0.00006 176 2S -0.00018 0.00018 0.00052 -0.00057 -0.00025 177 2PX 0.00100 0.00218 0.00127 -0.00288 -0.00027 178 2PY 0.00080 0.00084 0.00000 0.00018 0.00059 179 2PZ 0.00021 0.00072 0.00065 -0.00066 -0.00103 180 3S -0.00095 0.00030 0.00170 -0.00187 0.00032 181 3PX 0.00054 0.00148 0.00115 -0.00220 0.00010 182 3PY 0.00042 0.00065 0.00008 -0.00003 0.00048 183 3PZ 0.00044 0.00068 0.00052 -0.00064 -0.00096 184 4XX 0.00001 -0.00002 -0.00009 0.00011 -0.00001 185 4YY 0.00007 0.00002 0.00001 0.00002 -0.00002 186 4ZZ 0.00001 0.00001 -0.00002 0.00002 -0.00006 187 4XY 0.00006 0.00011 0.00005 -0.00012 -0.00002 188 4XZ 0.00001 -0.00004 -0.00001 0.00001 0.00001 189 4YZ -0.00003 0.00002 0.00001 -0.00001 -0.00002 91 92 93 94 95 91 7 H 1S 0.21796 92 2S 0.17369 0.16020 93 8 H 1S -0.02040 -0.02086 0.21556 94 2S -0.02383 -0.02463 0.16947 0.15352 95 9 H 1S -0.00996 -0.02070 -0.02176 -0.02617 0.21556 96 2S -0.01776 -0.02685 -0.02617 -0.03360 0.16947 97 10 H 1S 0.00057 -0.00174 -0.00996 -0.01776 -0.02040 98 2S -0.00174 0.00050 -0.02070 -0.02685 -0.02086 99 11 H 1S -0.00620 -0.01600 0.00318 0.01053 -0.00690 100 2S -0.01338 -0.02391 0.00761 0.01882 -0.01854 101 12 H 1S -0.01352 -0.01064 0.00224 0.00443 -0.00077 102 2S -0.01336 -0.01061 0.00936 0.01175 -0.00068 103 13 H 1S -0.01089 -0.00851 -0.00690 -0.01680 0.00318 104 2S -0.00988 -0.00793 -0.01854 -0.03055 0.00761 105 14 H 1S -0.00607 -0.01495 -0.00077 -0.00060 0.00224 106 2S -0.01181 -0.01961 -0.00068 -0.00127 0.00936 107 15 C 1S -0.00681 -0.00966 -0.00034 0.00065 -0.00266 108 2S 0.01375 0.01975 -0.00055 -0.00454 0.00913 109 2PX 0.00413 0.01159 0.00035 -0.00649 0.01675 110 2PY -0.03428 -0.06708 -0.00023 0.00180 0.00631 111 2PZ 0.00224 0.01321 0.00012 -0.00730 0.01336 112 3S 0.04639 0.05582 0.00693 0.00183 0.00905 113 3PX 0.00167 0.00255 -0.00088 -0.00668 0.02052 114 3PY -0.03071 -0.04596 -0.00280 -0.00222 0.00884 115 3PZ -0.00250 0.00023 0.00380 0.00231 -0.00150 116 4XX -0.00078 -0.00069 -0.00005 -0.00052 0.00189 117 4YY 0.00036 0.00120 -0.00032 -0.00062 -0.00002 118 4ZZ -0.00056 -0.00209 0.00084 0.00182 -0.00225 119 4XY 0.00162 0.00149 -0.00083 -0.00166 0.00047 120 4XZ 0.00046 0.00153 0.00053 0.00080 -0.00043 121 4YZ 0.00116 0.00162 -0.00055 -0.00136 0.00013 122 16 O 1S 0.00017 -0.00120 0.00014 -0.00013 -0.00056 123 2S -0.00189 0.00070 -0.00045 0.00067 -0.00061 124 2PX -0.00876 -0.02390 -0.00028 -0.00151 -0.00039 125 2PY 0.01093 0.01366 0.00076 0.00292 -0.00419 126 2PZ 0.00497 -0.00316 0.00062 -0.00504 -0.00892 127 3S 0.00059 0.01026 -0.00229 -0.00447 0.01228 128 3PX -0.00675 -0.01757 -0.00053 -0.00230 0.00312 129 3PY 0.01021 0.01216 0.00046 0.00240 -0.00536 130 3PZ 0.00437 -0.00230 0.00042 -0.00329 -0.00783 131 4XX -0.00061 -0.00094 -0.00016 -0.00024 -0.00016 132 4YY -0.00047 -0.00092 -0.00014 -0.00013 -0.00049 133 4ZZ -0.00050 -0.00068 0.00000 0.00042 -0.00109 134 4XY -0.00060 -0.00075 0.00013 0.00029 -0.00006 135 4XZ 0.00017 0.00010 -0.00004 -0.00027 0.00025 136 4YZ 0.00042 0.00097 -0.00004 0.00006 0.00025 137 17 C 1S 0.00072 0.00382 0.00033 -0.00065 0.00033 138 2S -0.00265 -0.01176 -0.00073 0.00149 -0.00073 139 2PX 0.00018 -0.00855 -0.00105 0.00152 -0.00105 140 2PY -0.00501 0.00272 0.00131 -0.00094 -0.00131 141 2PZ 0.00263 0.01293 -0.00356 -0.00032 -0.00356 142 3S -0.00458 -0.01446 -0.00250 -0.00019 -0.00250 143 3PX -0.00116 -0.00537 -0.00031 0.00030 -0.00031 144 3PY 0.00052 0.00029 0.00091 0.00138 -0.00091 145 3PZ 0.00104 0.00478 -0.00436 -0.00292 -0.00436 146 4XX -0.00057 -0.00119 0.00001 -0.00008 0.00001 147 4YY 0.00037 0.00118 -0.00016 -0.00037 -0.00016 148 4ZZ 0.00024 0.00062 0.00005 0.00031 0.00005 149 4XY -0.00014 0.00017 0.00005 -0.00036 -0.00005 150 4XZ -0.00031 0.00012 -0.00002 -0.00012 -0.00002 151 4YZ 0.00060 -0.00039 0.00031 0.00027 -0.00031 152 18 C 1S 0.00759 0.01082 -0.00266 -0.00384 -0.00034 153 2S -0.01768 -0.02156 0.00913 0.01407 -0.00055 154 2PX -0.02608 -0.03837 0.01675 0.02717 0.00035 155 2PY 0.02499 0.05954 -0.00632 -0.01239 0.00023 156 2PZ -0.01021 -0.02247 0.01336 0.02998 0.00012 157 3S -0.04052 -0.04236 0.00905 0.01223 0.00693 158 3PX -0.02332 -0.02497 0.02052 0.02636 -0.00088 159 3PY 0.00183 0.01147 -0.00884 -0.01177 0.00280 160 3PZ -0.00797 -0.01300 -0.00151 0.00445 0.00380 161 4XX -0.00131 -0.00328 0.00189 0.00300 -0.00005 162 4YY 0.00663 0.00828 -0.00002 -0.00056 -0.00032 163 4ZZ -0.00195 -0.00277 -0.00225 -0.00329 0.00084 164 4XY -0.00461 -0.00183 -0.00047 -0.00092 0.00083 165 4XZ 0.00011 -0.00124 -0.00043 -0.00033 0.00053 166 4YZ -0.00389 -0.00297 -0.00013 -0.00060 0.00055 167 19 H 1S -0.00661 -0.02014 0.00356 0.00980 -0.00846 168 2S -0.01461 -0.02958 0.00898 0.01946 -0.02087 169 20 H 1S 0.00137 0.00430 -0.00087 0.00183 -0.00087 170 2S 0.00278 0.00868 0.00444 0.00585 0.00444 171 21 H 1S -0.00267 -0.00404 0.00047 -0.00066 0.00047 172 2S -0.00242 -0.00243 -0.00043 -0.00196 -0.00043 173 22 H 1S -0.01465 -0.01717 -0.00846 -0.01633 0.00356 174 2S -0.01550 -0.01673 -0.02087 -0.03090 0.00898 175 23 O 1S 0.00233 -0.00525 -0.00056 -0.00002 0.00014 176 2S -0.00486 0.01018 -0.00061 -0.00149 -0.00045 177 2PX -0.01522 -0.01957 -0.00039 0.00553 -0.00028 178 2PY 0.00565 -0.02880 0.00419 0.00997 -0.00076 179 2PZ -0.00450 -0.00259 -0.00892 -0.00393 0.00062 180 3S -0.00955 0.01910 0.01228 0.01188 -0.00229 181 3PX -0.01271 -0.01506 0.00312 0.00743 -0.00053 182 3PY 0.00342 -0.02026 0.00536 0.00978 -0.00046 183 3PZ -0.00095 0.00205 -0.00782 -0.00568 0.00042 184 4XX -0.00103 -0.00154 -0.00016 0.00012 -0.00016 185 4YY 0.00143 -0.00087 -0.00049 -0.00030 -0.00014 186 4ZZ 0.00017 0.00012 -0.00109 -0.00146 0.00000 187 4XY -0.00007 -0.00001 0.00006 0.00033 -0.00013 188 4XZ 0.00006 -0.00024 0.00025 0.00046 -0.00004 189 4YZ -0.00096 -0.00121 -0.00025 0.00014 0.00004 96 97 98 99 100 96 2S 0.15352 97 10 H 1S -0.02383 0.21796 98 2S -0.02463 0.17369 0.16020 99 11 H 1S -0.01680 -0.01089 -0.00851 0.21524 100 2S -0.03055 -0.00988 -0.00793 0.17341 0.16241 101 12 H 1S -0.00060 -0.00607 -0.01495 0.01565 0.02851 102 2S -0.00127 -0.01181 -0.01961 0.03049 0.04201 103 13 H 1S 0.01053 -0.00620 -0.01600 -0.02615 -0.02780 104 2S 0.01882 -0.01338 -0.02391 -0.02780 -0.02799 105 14 H 1S 0.00443 -0.01352 -0.01064 -0.02463 -0.05031 106 2S 0.01175 -0.01336 -0.01061 -0.04646 -0.05212 107 15 C 1S -0.00384 0.00759 0.01082 0.00584 0.00243 108 2S 0.01407 -0.01768 -0.02156 -0.01210 -0.00763 109 2PX 0.02717 -0.02608 -0.03837 -0.01738 -0.01936 110 2PY 0.01238 -0.02498 -0.05954 -0.00725 0.00269 111 2PZ 0.02999 -0.01021 -0.02249 0.00051 -0.01778 112 3S 0.01223 -0.04052 -0.04236 -0.03669 -0.02622 113 3PX 0.02636 -0.02332 -0.02497 -0.00226 -0.00199 114 3PY 0.01177 -0.00183 -0.01147 -0.00878 -0.00402 115 3PZ 0.00445 -0.00797 -0.01300 0.00105 -0.00337 116 4XX 0.00300 -0.00131 -0.00328 -0.00006 -0.00224 117 4YY -0.00056 0.00663 0.00828 -0.00027 -0.00020 118 4ZZ -0.00329 -0.00195 -0.00277 0.00051 0.00267 119 4XY 0.00092 0.00461 0.00183 -0.00067 -0.00082 120 4XZ -0.00033 0.00011 -0.00124 -0.00131 -0.00182 121 4YZ 0.00060 0.00389 0.00297 0.00007 -0.00076 122 16 O 1S -0.00002 0.00233 -0.00525 -0.00134 0.00092 123 2S -0.00149 -0.00486 0.01018 0.00148 -0.00297 124 2PX 0.00553 -0.01522 -0.01957 0.00818 0.01342 125 2PY -0.00997 -0.00565 0.02880 -0.00157 -0.00310 126 2PZ -0.00393 -0.00450 -0.00258 -0.00317 0.01847 127 3S 0.01188 -0.00955 0.01910 0.01341 0.00221 128 3PX 0.00743 -0.01271 -0.01506 0.00884 0.01279 129 3PY -0.00978 -0.00342 0.02026 -0.00220 -0.00301 130 3PZ -0.00568 -0.00095 0.00205 -0.00330 0.01265 131 4XX 0.00012 -0.00103 -0.00154 -0.00060 -0.00021 132 4YY -0.00030 0.00143 -0.00087 -0.00065 -0.00028 133 4ZZ -0.00146 0.00017 0.00012 -0.00069 -0.00009 134 4XY -0.00033 0.00007 0.00001 -0.00052 -0.00043 135 4XZ 0.00046 0.00006 -0.00024 -0.00005 -0.00015 136 4YZ -0.00014 0.00096 0.00121 0.00020 -0.00068 137 17 C 1S -0.00065 0.00072 0.00382 0.00012 -0.00124 138 2S 0.00149 -0.00265 -0.01176 -0.00037 0.00357 139 2PX 0.00152 0.00018 -0.00855 -0.00178 0.00198 140 2PY 0.00094 0.00501 -0.00272 -0.00226 0.00128 141 2PZ -0.00032 0.00263 0.01293 0.00253 0.00004 142 3S -0.00019 -0.00458 -0.01446 -0.00012 0.00559 143 3PX 0.00030 -0.00116 -0.00537 -0.00346 -0.00360 144 3PY -0.00138 -0.00053 -0.00029 -0.00039 0.00253 145 3PZ -0.00292 0.00104 0.00478 0.00278 0.00531 146 4XX -0.00008 -0.00057 -0.00119 0.00029 0.00039 147 4YY -0.00037 0.00038 0.00118 -0.00042 -0.00007 148 4ZZ 0.00031 0.00024 0.00062 0.00016 -0.00059 149 4XY 0.00036 0.00014 -0.00017 0.00017 0.00054 150 4XZ -0.00012 -0.00031 0.00012 -0.00010 -0.00012 151 4YZ -0.00027 -0.00060 0.00039 0.00000 0.00061 152 18 C 1S 0.00065 -0.00681 -0.00966 -0.00192 -0.00378 153 2S -0.00454 0.01375 0.01975 0.00302 0.00786 154 2PX -0.00649 0.00413 0.01159 0.00587 0.01396 155 2PY -0.00180 0.03427 0.06707 -0.00290 -0.01052 156 2PZ -0.00730 0.00224 0.01323 0.00586 0.01261 157 3S 0.00183 0.04639 0.05582 0.02596 0.03024 158 3PX -0.00668 0.00167 0.00255 0.00403 0.01037 159 3PY 0.00222 0.03071 0.04596 -0.00246 -0.00750 160 3PZ 0.00231 -0.00249 0.00024 0.00997 0.01119 161 4XX -0.00052 -0.00078 -0.00069 0.00111 0.00151 162 4YY -0.00062 0.00036 0.00120 -0.00053 -0.00081 163 4ZZ 0.00182 -0.00056 -0.00209 -0.00043 -0.00075 164 4XY 0.00166 -0.00162 -0.00149 -0.00046 -0.00081 165 4XZ 0.00080 0.00046 0.00153 0.00014 0.00027 166 4YZ 0.00136 -0.00116 -0.00162 -0.00010 -0.00061 167 19 H 1S -0.01633 -0.01465 -0.01717 -0.00275 0.01545 168 2S -0.03090 -0.01550 -0.01673 0.01325 0.03044 169 20 H 1S 0.00183 0.00137 0.00430 0.00102 -0.00170 170 2S 0.00585 0.00278 0.00868 -0.00213 -0.01147 171 21 H 1S -0.00066 -0.00267 -0.00404 0.00089 0.00108 172 2S -0.00196 -0.00242 -0.00243 -0.00024 -0.00110 173 22 H 1S 0.00980 -0.00661 -0.02014 -0.00254 -0.00453 174 2S 0.01946 -0.01461 -0.02958 -0.00532 -0.01149 175 23 O 1S -0.00013 0.00017 -0.00120 0.00024 0.00007 176 2S 0.00067 -0.00189 0.00070 0.00045 0.00080 177 2PX -0.00151 -0.00876 -0.02390 0.00099 0.00197 178 2PY -0.00292 -0.01093 -0.01366 -0.00073 0.00388 179 2PZ -0.00504 0.00496 -0.00316 -0.00083 -0.00083 180 3S -0.00447 0.00059 0.01026 -0.00496 -0.00168 181 3PX -0.00230 -0.00675 -0.01757 -0.00260 -0.00191 182 3PY -0.00240 -0.01021 -0.01216 0.00012 0.00458 183 3PZ -0.00329 0.00437 -0.00231 -0.00067 -0.00135 184 4XX -0.00024 -0.00061 -0.00094 0.00024 0.00049 185 4YY -0.00013 -0.00047 -0.00092 0.00044 0.00070 186 4ZZ 0.00042 -0.00050 -0.00068 0.00024 -0.00021 187 4XY -0.00029 0.00060 0.00075 -0.00004 -0.00012 188 4XZ -0.00027 0.00017 0.00010 -0.00004 -0.00002 189 4YZ -0.00006 -0.00042 -0.00097 0.00004 0.00021 101 102 103 104 105 101 12 H 1S 0.21494 102 2S 0.16739 0.14807 103 13 H 1S -0.02463 -0.04646 0.21524 104 2S -0.05031 -0.05212 0.17341 0.16241 105 14 H 1S -0.02765 -0.03112 0.01565 0.02851 0.21494 106 2S -0.03112 -0.03222 0.03049 0.04201 0.16739 107 15 C 1S 0.00060 0.00039 -0.00192 -0.00378 -0.00926 108 2S -0.00170 -0.00216 0.00302 0.00786 0.01998 109 2PX 0.00207 0.00629 0.00587 0.01396 0.02346 110 2PY -0.00298 -0.00335 0.00290 0.01052 0.01361 111 2PZ -0.00187 0.00182 0.00586 0.01261 0.01459 112 3S -0.00532 -0.00528 0.02596 0.03024 0.04394 113 3PX 0.00222 0.00592 0.00403 0.01037 0.00546 114 3PY -0.00638 -0.00566 0.00245 0.00749 0.01661 115 3PZ 0.00118 0.00208 0.00997 0.01119 0.01478 116 4XX 0.00029 0.00084 0.00111 0.00151 -0.00323 117 4YY 0.00013 0.00011 -0.00053 -0.00081 0.00012 118 4ZZ 0.00011 -0.00049 -0.00043 -0.00075 0.00105 119 4XY -0.00062 -0.00134 0.00046 0.00081 0.00087 120 4XZ 0.00007 0.00018 0.00014 0.00027 0.00174 121 4YZ -0.00086 -0.00114 0.00010 0.00061 -0.00004 122 16 O 1S -0.00093 -0.00225 0.00024 0.00007 0.00309 123 2S 0.00252 0.00571 0.00045 0.00080 -0.00538 124 2PX 0.00076 0.00016 0.00099 0.00197 -0.01946 125 2PY 0.00080 -0.00101 0.00073 -0.00388 0.00079 126 2PZ 0.00130 -0.00092 -0.00083 -0.00084 -0.00417 127 3S 0.00584 0.01217 -0.00496 -0.00168 -0.02486 128 3PX 0.00164 0.00196 -0.00260 -0.00191 -0.01889 129 3PY 0.00170 -0.00006 -0.00012 -0.00458 0.00208 130 3PZ 0.00078 -0.00171 -0.00067 -0.00136 -0.00343 131 4XX -0.00017 -0.00044 0.00024 0.00049 0.00135 132 4YY -0.00009 0.00000 0.00044 0.00070 0.00041 133 4ZZ 0.00030 0.00026 0.00024 -0.00021 0.00064 134 4XY 0.00003 0.00007 0.00004 0.00012 0.00091 135 4XZ 0.00003 -0.00009 -0.00004 -0.00002 0.00021 136 4YZ -0.00017 -0.00024 -0.00004 -0.00021 -0.00001 137 17 C 1S -0.00020 -0.00061 0.00012 -0.00124 -0.00020 138 2S 0.00106 0.00266 -0.00037 0.00357 0.00106 139 2PX 0.00223 0.00783 -0.00178 0.00198 0.00223 140 2PY -0.00514 -0.00713 0.00225 -0.00128 0.00514 141 2PZ -0.00280 -0.00016 0.00253 0.00004 -0.00280 142 3S 0.00105 0.00456 -0.00012 0.00559 0.00105 143 3PX 0.00119 0.00033 -0.00346 -0.00360 0.00119 144 3PY -0.00408 -0.00556 0.00039 -0.00253 0.00408 145 3PZ -0.00394 -0.00394 0.00278 0.00531 -0.00394 146 4XX -0.00061 -0.00204 0.00029 0.00039 -0.00061 147 4YY 0.00052 0.00091 -0.00042 -0.00007 0.00052 148 4ZZ 0.00020 0.00101 0.00016 -0.00059 0.00020 149 4XY 0.00058 0.00118 -0.00017 -0.00054 -0.00058 150 4XZ 0.00020 -0.00002 -0.00010 -0.00012 0.00020 151 4YZ 0.00045 0.00090 0.00000 -0.00061 -0.00045 152 18 C 1S -0.00926 -0.01161 0.00584 0.00243 0.00060 153 2S 0.01998 0.02856 -0.01210 -0.00763 -0.00170 154 2PX 0.02346 0.05011 -0.01738 -0.01936 0.00207 155 2PY -0.01361 -0.01963 0.00725 -0.00269 0.00298 156 2PZ 0.01459 0.02376 0.00051 -0.01778 -0.00187 157 3S 0.04394 0.05305 -0.03669 -0.02622 -0.00532 158 3PX 0.00546 0.01324 -0.00226 -0.00199 0.00222 159 3PY -0.01661 -0.02068 0.00878 0.00402 0.00638 160 3PZ 0.01477 0.01654 0.00105 -0.00337 0.00118 161 4XX -0.00323 -0.00345 -0.00006 -0.00224 0.00029 162 4YY 0.00012 0.00024 -0.00027 -0.00020 0.00013 163 4ZZ 0.00105 0.00049 0.00051 0.00267 0.00011 164 4XY -0.00087 -0.00151 0.00067 0.00082 0.00062 165 4XZ 0.00174 0.00339 -0.00131 -0.00182 0.00007 166 4YZ 0.00004 0.00012 -0.00007 0.00076 0.00086 167 19 H 1S 0.00172 -0.00052 -0.00254 -0.00453 0.00395 168 2S 0.00722 0.00480 -0.00532 -0.01149 -0.00416 169 20 H 1S -0.00003 0.00403 0.00102 -0.00170 -0.00003 170 2S 0.00329 0.00715 -0.00213 -0.01147 0.00329 171 21 H 1S -0.00236 -0.00864 0.00089 0.00108 -0.00236 172 2S -0.00407 -0.01413 -0.00024 -0.00110 -0.00407 173 22 H 1S 0.00395 0.00209 -0.00275 0.01545 0.00172 174 2S -0.00416 -0.01148 0.01325 0.03044 0.00722 175 23 O 1S 0.00309 0.00397 -0.00134 0.00092 -0.00093 176 2S -0.00538 -0.00811 0.00148 -0.00297 0.00252 177 2PX -0.01946 -0.04266 0.00818 0.01342 0.00076 178 2PY -0.00079 -0.00304 0.00157 0.00309 -0.00080 179 2PZ -0.00417 -0.01515 -0.00317 0.01847 0.00130 180 3S -0.02486 -0.02633 0.01341 0.00221 0.00584 181 3PX -0.01889 -0.03412 0.00884 0.01279 0.00164 182 3PY -0.00208 -0.00305 0.00220 0.00300 -0.00170 183 3PZ -0.00343 -0.01384 -0.00330 0.01265 0.00077 184 4XX 0.00135 0.00120 -0.00060 -0.00021 -0.00017 185 4YY 0.00041 0.00047 -0.00065 -0.00028 -0.00009 186 4ZZ 0.00064 0.00063 -0.00069 -0.00009 0.00030 187 4XY -0.00091 -0.00194 0.00052 0.00043 -0.00003 188 4XZ 0.00021 0.00013 -0.00005 -0.00015 0.00003 189 4YZ 0.00001 -0.00024 -0.00020 0.00068 0.00017 106 107 108 109 110 106 2S 0.14807 107 15 C 1S -0.01161 2.05238 108 2S 0.02856 -0.05884 0.32791 109 2PX 0.05011 -0.01374 0.02727 0.33702 110 2PY 0.01963 0.00319 -0.00507 0.03179 0.41024 111 2PZ 0.02376 0.00833 -0.00991 0.03426 -0.02195 112 3S 0.05305 -0.19261 0.28714 0.05949 -0.03748 113 3PX 0.01324 -0.02077 0.04056 0.10514 0.01735 114 3PY 0.02068 0.01430 -0.01576 0.02827 0.16455 115 3PZ 0.01654 -0.00173 -0.01129 0.01597 -0.00821 116 4XX -0.00345 -0.01375 -0.00686 -0.01271 0.00911 117 4YY 0.00024 -0.01451 -0.00637 0.00266 -0.01865 118 4ZZ 0.00049 -0.01634 -0.00178 0.00435 0.01210 119 4XY 0.00151 -0.00068 0.00119 0.00945 -0.00039 120 4XZ 0.00339 0.00015 -0.00068 0.01719 -0.00087 121 4YZ -0.00012 0.00199 -0.00403 -0.00085 -0.00218 122 16 O 1S 0.00397 0.00392 -0.00629 0.03179 -0.00582 123 2S -0.00811 -0.00721 0.00841 -0.07341 0.02081 124 2PX -0.04266 -0.05966 0.12128 -0.28292 0.09819 125 2PY 0.00304 0.02288 -0.04310 0.09509 -0.00866 126 2PZ -0.01515 0.01917 -0.04353 0.10402 -0.02707 127 3S -0.02633 0.01798 -0.02268 -0.05500 -0.02713 128 3PX -0.03412 -0.02730 0.06064 -0.16235 0.05928 129 3PY 0.00305 0.01740 -0.03414 0.07310 -0.02018 130 3PZ -0.01384 0.00773 -0.01950 0.04215 -0.01652 131 4XX 0.00120 -0.00608 0.00975 -0.00278 0.00766 132 4YY 0.00047 -0.00065 -0.00033 -0.00396 -0.00035 133 4ZZ 0.00063 0.00062 -0.00269 0.00294 0.00310 134 4XY 0.00194 0.00446 -0.00842 0.01358 0.00522 135 4XZ 0.00013 0.00314 -0.00488 0.00354 -0.00158 136 4YZ 0.00023 -0.00130 0.00259 -0.00456 -0.00297 137 17 C 1S -0.00061 -0.00296 0.00560 -0.00840 -0.01118 138 2S 0.00266 0.00524 -0.01440 0.02015 0.03426 139 2PX 0.00783 0.01170 -0.02943 0.03370 0.02050 140 2PY 0.00713 0.00161 -0.00538 0.04428 -0.02471 141 2PZ -0.00016 -0.00709 0.01632 -0.01960 -0.02028 142 3S 0.00456 0.00920 -0.00949 0.03412 0.05247 143 3PX 0.00033 0.01072 -0.01857 0.01345 0.01791 144 3PY 0.00557 0.00140 -0.00364 0.03774 0.00063 145 3PZ -0.00394 -0.00555 0.01094 -0.01675 -0.01632 146 4XX -0.00204 -0.00206 0.00455 -0.01082 0.00048 147 4YY 0.00091 0.00182 -0.00419 0.01057 -0.00482 148 4ZZ 0.00101 -0.00054 0.00100 -0.00263 0.00154 149 4XY -0.00118 -0.00085 0.00158 -0.00439 -0.00171 150 4XZ -0.00002 -0.00015 -0.00004 0.00281 0.00030 151 4YZ -0.00090 -0.00003 -0.00006 -0.00072 0.00277 152 18 C 1S 0.00039 0.01020 -0.02109 -0.00001 0.06273 153 2S -0.00216 -0.02109 0.03193 -0.00231 -0.12939 154 2PX 0.00629 -0.00001 -0.00231 0.02865 -0.00152 155 2PY 0.00334 -0.06273 0.12939 0.00152 -0.33886 156 2PZ 0.00182 -0.00437 0.00642 -0.00295 0.00780 157 3S -0.00528 0.01527 0.00882 -0.00297 -0.13754 158 3PX 0.00592 0.00410 -0.00982 0.01945 -0.00601 159 3PY 0.00565 -0.00474 0.02622 0.00030 -0.13460 160 3PZ 0.00208 -0.00298 0.01350 -0.00306 0.00889 161 4XX 0.00084 0.00270 -0.00631 0.00046 0.01313 162 4YY 0.00011 -0.00748 0.01367 -0.00024 -0.01291 163 4ZZ -0.00049 0.00250 -0.00609 -0.00040 0.00858 164 4XY 0.00134 -0.00044 0.00127 0.00737 0.00091 165 4XZ 0.00018 -0.00013 0.00030 -0.00049 -0.00098 166 4YZ 0.00114 0.00071 -0.00099 0.00172 -0.00006 167 19 H 1S 0.00209 -0.05762 0.11326 0.01067 0.10864 168 2S -0.01148 -0.01098 0.02555 -0.01147 0.09538 169 20 H 1S 0.00403 -0.00121 0.00256 -0.00538 0.00330 170 2S 0.00715 0.00074 -0.00236 -0.00409 -0.00569 171 21 H 1S -0.00864 -0.00636 0.01491 -0.02999 0.00567 172 2S -0.01413 -0.00581 0.01407 -0.04536 -0.00498 173 22 H 1S -0.00052 0.01071 -0.02412 0.00428 0.03224 174 2S 0.00480 0.01181 -0.02268 0.00563 0.05883 175 23 O 1S -0.00225 -0.00086 0.00427 -0.00794 -0.00019 176 2S 0.00571 0.00404 -0.01108 0.02068 0.01192 177 2PX 0.00016 0.00421 -0.01012 -0.00845 0.04907 178 2PY 0.00101 0.02079 -0.04522 0.03000 0.07065 179 2PZ -0.00092 -0.00235 0.00475 0.00613 -0.02811 180 3S 0.01217 -0.00529 -0.00583 0.04097 -0.03019 181 3PX 0.00196 0.00281 -0.00863 -0.00392 0.03450 182 3PY 0.00006 0.01434 -0.03401 0.02142 0.05794 183 3PZ -0.00171 -0.00244 0.00379 0.00475 -0.02396 184 4XX -0.00044 0.00019 0.00012 -0.00090 0.00318 185 4YY 0.00000 0.00136 -0.00163 0.00103 0.00367 186 4ZZ 0.00026 0.00052 -0.00017 0.00045 0.00323 187 4XY -0.00007 -0.00064 0.00124 -0.00114 -0.00627 188 4XZ -0.00009 -0.00006 -0.00005 0.00023 0.00031 189 4YZ 0.00024 0.00042 -0.00118 0.00152 0.00322 111 112 113 114 115 111 2PZ 0.41199 112 3S -0.01650 0.33546 113 3PX 0.00760 0.05035 0.05702 114 3PY -0.00492 -0.04229 0.00672 0.08169 115 3PZ 0.15164 -0.00026 0.00459 -0.00108 0.06335 116 4XX 0.01693 -0.01004 -0.00539 0.00236 0.00399 117 4YY -0.00130 -0.00405 -0.00078 -0.00484 0.00016 118 4ZZ -0.01761 0.00158 0.00338 0.00377 -0.00503 119 4XY -0.00096 0.00398 0.00291 -0.00083 0.00029 120 4XZ 0.00315 0.00132 0.00108 0.00053 0.00058 121 4YZ 0.01343 -0.00560 -0.00060 -0.00034 0.00445 122 16 O 1S -0.01560 0.04038 -0.00242 -0.00770 0.00881 123 2S 0.03599 -0.10125 0.01027 0.01670 -0.02008 124 2PX 0.12245 0.08930 -0.04526 0.02004 0.05827 125 2PY -0.03518 -0.08210 0.00655 0.05227 -0.01400 126 2PZ -0.03310 0.00249 0.12211 -0.01203 0.02280 127 3S 0.03735 -0.15044 0.02122 0.00630 -0.02896 128 3PX 0.05766 0.04383 -0.01533 0.01112 0.03105 129 3PY -0.03158 -0.05909 0.00782 0.02936 -0.01151 130 3PZ -0.03384 0.00881 0.07570 -0.00836 0.01213 131 4XX 0.00613 0.00855 0.00059 0.00275 0.00271 132 4YY 0.00140 0.00252 -0.00130 -0.00243 0.00105 133 4ZZ -0.00809 -0.00023 -0.00041 0.00140 -0.00238 134 4XY -0.00633 -0.00806 0.00221 0.00391 -0.00275 135 4XZ 0.00650 -0.00276 0.00141 -0.00046 0.00347 136 4YZ 0.00025 0.00115 -0.00501 -0.00110 -0.00106 137 17 C 1S 0.00412 0.00680 -0.00495 -0.00847 0.00161 138 2S -0.00935 -0.00937 0.00754 0.01992 0.00100 139 2PX -0.01863 -0.04967 0.01911 0.00629 -0.01108 140 2PY -0.02960 0.02064 0.04204 -0.03222 -0.01360 141 2PZ 0.00271 0.02955 -0.02151 -0.00463 -0.00631 142 3S -0.01717 0.00274 0.00550 0.02806 -0.00047 143 3PX -0.01739 -0.02439 0.00767 0.00489 -0.00564 144 3PY -0.02771 0.00440 0.01848 0.00097 -0.00753 145 3PZ 0.00115 0.01787 -0.00115 -0.00552 0.00113 146 4XX 0.00564 0.00452 -0.00176 -0.00001 0.00415 147 4YY -0.00446 -0.00389 0.00625 -0.00252 -0.00214 148 4ZZ 0.00094 -0.00034 -0.00522 0.00118 -0.00154 149 4XY 0.00169 0.00200 0.00312 -0.00341 0.00002 150 4XZ -0.00120 0.00217 0.00103 0.00016 0.00001 151 4YZ -0.00035 0.00011 -0.00016 0.00292 0.00133 152 18 C 1S -0.00435 0.01527 0.00410 0.00474 -0.00298 153 2S 0.00639 0.00882 -0.00982 -0.02622 0.01349 154 2PX -0.00295 -0.00297 0.01945 -0.00030 -0.00306 155 2PY -0.00788 0.13753 0.00601 -0.13460 -0.00892 156 2PZ 0.01054 0.03283 -0.00094 0.01398 0.02097 157 3S 0.03280 -0.04772 -0.00809 -0.01309 0.01745 158 3PX -0.00094 -0.00809 0.00709 0.00325 0.00411 159 3PY -0.01402 0.01309 -0.00325 -0.04106 -0.00746 160 3PZ 0.02097 0.01745 0.00411 0.00745 0.01473 161 4XX -0.00101 -0.00666 -0.00127 0.00657 0.00013 162 4YY 0.00016 0.01590 0.00180 -0.00755 -0.00094 163 4ZZ -0.00156 -0.00805 0.00018 0.00337 -0.00081 164 4XY 0.00175 0.00380 0.00256 -0.00031 0.00048 165 4XZ 0.00004 -0.00067 -0.00003 -0.00033 -0.00092 166 4YZ 0.01108 -0.00404 -0.00002 0.00093 0.00370 167 19 H 1S -0.25166 0.10683 0.02408 0.03463 -0.08960 168 2S -0.22182 0.02571 0.01258 0.03138 -0.07219 169 20 H 1S 0.00129 0.00528 -0.02013 0.00620 -0.00717 170 2S 0.00375 -0.00879 -0.03010 0.00048 -0.01293 171 21 H 1S 0.01331 0.02611 -0.00576 0.00389 0.01456 172 2S 0.01084 0.02234 -0.00304 -0.00418 0.01565 173 22 H 1S 0.01731 -0.05426 -0.00183 0.01714 0.00249 174 2S 0.03160 -0.04568 0.00338 0.02142 0.00778 175 23 O 1S 0.00445 -0.02110 -0.00356 0.00755 -0.00126 176 2S -0.00755 0.04309 0.00619 -0.01138 0.00474 177 2PX 0.00163 -0.01339 -0.01391 0.03382 0.01818 178 2PY -0.01044 -0.12773 -0.01815 0.08873 0.00849 179 2PZ -0.00638 0.01996 0.01015 -0.01796 0.00668 180 3S -0.03654 0.07949 0.02263 -0.04112 -0.00779 181 3PX -0.00301 -0.00957 -0.01161 0.02265 0.01004 182 3PY -0.00831 -0.08763 -0.01031 0.06421 0.00559 183 3PZ -0.00817 0.01414 0.00818 -0.01545 0.00302 184 4XX 0.00130 0.00027 -0.00040 0.00195 0.00149 185 4YY 0.00096 -0.00659 -0.00064 0.00436 0.00079 186 4ZZ 0.00134 -0.00163 -0.00029 0.00107 -0.00043 187 4XY 0.00046 -0.00026 -0.00140 -0.00089 0.00096 188 4XZ -0.00109 0.00027 0.00062 -0.00016 -0.00018 189 4YZ -0.00005 -0.00062 0.00078 0.00133 0.00045 116 117 118 119 120 116 4XX 0.00341 117 4YY -0.00091 0.00183 118 4ZZ -0.00139 -0.00036 0.00220 119 4XY -0.00048 -0.00003 0.00031 0.00133 120 4XZ -0.00011 0.00025 -0.00036 0.00048 0.00187 121 4YZ 0.00047 0.00030 -0.00056 -0.00019 -0.00006 122 16 O 1S -0.00623 0.00128 0.00241 0.00478 0.00369 123 2S 0.01522 -0.00293 -0.00501 -0.01075 -0.00827 124 2PX 0.00849 -0.00989 -0.00109 -0.01091 -0.02380 125 2PY -0.01495 0.01449 0.00079 -0.01570 0.00556 126 2PZ -0.02836 0.00501 0.02246 0.00539 -0.01772 127 3S 0.01526 0.00158 -0.00762 -0.01618 -0.00845 128 3PX 0.00305 -0.00595 0.00169 -0.00543 -0.01608 129 3PY -0.01130 0.01024 0.00127 -0.00933 0.00395 130 3PZ -0.01964 0.00336 0.01562 0.00204 -0.01390 131 4XX 0.00001 -0.00043 0.00007 -0.00031 -0.00035 132 4YY 0.00080 -0.00067 -0.00010 0.00115 -0.00009 133 4ZZ -0.00064 0.00009 0.00056 0.00006 0.00030 134 4XY -0.00036 0.00026 0.00037 0.00017 0.00102 135 4XZ -0.00032 0.00019 0.00010 0.00020 -0.00005 136 4YZ 0.00080 0.00006 -0.00092 -0.00021 0.00069 137 17 C 1S 0.00015 0.00102 -0.00123 -0.00207 -0.00012 138 2S 0.00015 -0.00287 0.00268 0.00486 -0.00022 139 2PX 0.00383 -0.00384 0.00296 0.00584 -0.00235 140 2PY -0.00226 -0.00185 0.00502 0.00874 -0.00061 141 2PZ -0.00141 0.00290 -0.00252 -0.00543 0.00185 142 3S -0.00206 -0.00266 0.00329 0.00444 0.00190 143 3PX 0.00000 -0.00195 0.00289 0.00246 -0.00132 144 3PY -0.00453 0.00081 0.00343 0.00303 0.00056 145 3PZ -0.00186 0.00147 0.00017 -0.00187 -0.00208 146 4XX -0.00018 -0.00009 0.00005 0.00001 -0.00090 147 4YY -0.00054 0.00025 0.00058 -0.00005 -0.00013 148 4ZZ 0.00092 -0.00007 -0.00088 -0.00018 0.00091 149 4XY 0.00018 -0.00044 0.00033 0.00022 -0.00086 150 4XZ -0.00067 0.00022 0.00030 -0.00035 0.00013 151 4YZ -0.00091 0.00033 0.00037 -0.00050 -0.00043 152 18 C 1S 0.00270 -0.00748 0.00250 0.00044 -0.00013 153 2S -0.00631 0.01366 -0.00609 -0.00127 0.00030 154 2PX 0.00046 -0.00024 -0.00040 -0.00737 -0.00049 155 2PY -0.01313 0.01291 -0.00858 0.00091 0.00098 156 2PZ -0.00101 0.00016 -0.00156 -0.00175 0.00004 157 3S -0.00666 0.01589 -0.00805 -0.00380 -0.00067 158 3PX -0.00127 0.00180 0.00018 -0.00256 -0.00003 159 3PY -0.00657 0.00755 -0.00337 -0.00031 0.00033 160 3PZ 0.00012 -0.00094 -0.00082 -0.00048 -0.00092 161 4XX 0.00033 -0.00035 0.00030 0.00023 0.00011 162 4YY -0.00035 0.00004 -0.00034 -0.00003 -0.00002 163 4ZZ 0.00030 -0.00034 0.00050 -0.00009 -0.00020 164 4XY -0.00023 0.00003 0.00009 0.00022 0.00049 165 4XZ 0.00011 -0.00002 -0.00020 -0.00049 0.00009 166 4YZ 0.00049 0.00003 -0.00048 0.00002 0.00013 167 19 H 1S -0.01287 -0.00580 0.01563 0.00184 -0.00318 168 2S -0.01191 -0.00432 0.01631 0.00106 -0.00490 169 20 H 1S 0.00217 0.00012 -0.00270 -0.00115 0.00334 170 2S 0.00509 0.00029 -0.00535 -0.00215 0.00632 171 21 H 1S -0.00273 0.00041 0.00062 -0.00062 -0.00163 172 2S -0.00377 0.00069 0.00192 -0.00129 -0.00447 173 22 H 1S 0.00233 0.00118 0.00033 0.00024 -0.00034 174 2S 0.00393 -0.00273 0.00151 0.00118 -0.00077 175 23 O 1S 0.00011 -0.00090 -0.00047 0.00008 -0.00013 176 2S -0.00021 0.00121 0.00114 -0.00019 0.00046 177 2PX -0.00103 0.00190 0.00148 0.00722 0.00075 178 2PY -0.00251 0.00264 0.00080 0.00356 0.00067 179 2PZ -0.00037 -0.00129 0.00198 -0.00151 -0.00274 180 3S -0.00363 0.00276 0.00300 -0.00172 0.00045 181 3PX -0.00012 0.00057 0.00101 0.00443 0.00099 182 3PY -0.00183 0.00185 0.00098 0.00199 0.00030 183 3PZ -0.00075 -0.00039 0.00166 -0.00030 -0.00181 184 4XX -0.00011 0.00018 0.00001 -0.00012 -0.00004 185 4YY 0.00008 -0.00010 -0.00001 0.00047 -0.00006 186 4ZZ 0.00027 -0.00024 -0.00003 -0.00014 0.00016 187 4XY -0.00031 0.00053 -0.00025 0.00033 0.00002 188 4XZ -0.00003 -0.00020 0.00015 0.00003 -0.00008 189 4YZ 0.00006 -0.00020 0.00023 -0.00005 -0.00011 121 122 123 124 125 121 4YZ 0.00102 122 16 O 1S -0.00184 2.07571 123 2S 0.00408 -0.17688 0.49751 124 2PX 0.00552 0.01627 -0.03434 0.59360 125 2PY 0.00668 -0.03766 0.06776 -0.02541 0.66304 126 2PZ 0.00233 0.00289 -0.01140 0.11815 0.05578 127 3S 0.00740 -0.24903 0.59811 -0.07564 0.21876 128 3PX 0.00289 0.00957 -0.01953 0.35459 -0.03283 129 3PY 0.00393 -0.02548 0.04635 -0.04032 0.42791 130 3PZ 0.00181 0.00232 -0.00963 0.12265 0.05870 131 4XX 0.00019 -0.01640 -0.00052 0.01634 0.00371 132 4YY -0.00048 -0.01246 -0.00864 -0.00272 -0.03949 133 4ZZ -0.00030 -0.01228 -0.00924 -0.00385 0.00485 134 4XY -0.00013 -0.00180 0.00393 -0.02422 0.01052 135 4XZ 0.00031 0.00327 -0.00697 0.00248 0.00097 136 4YZ -0.00006 0.00120 -0.00237 -0.00393 0.00103 137 17 C 1S 0.00083 0.00397 -0.00774 0.02541 0.06090 138 2S -0.00195 -0.00236 0.00410 -0.04974 -0.13438 139 2PX -0.00274 -0.01744 0.04221 -0.05365 -0.15185 140 2PY -0.00387 -0.02913 0.06900 -0.12903 -0.21890 141 2PZ 0.00121 0.01395 -0.03390 0.05183 0.13301 142 3S -0.00203 0.02858 -0.07252 -0.03273 -0.09709 143 3PX -0.00102 0.00331 -0.00746 -0.00968 -0.05180 144 3PY -0.00185 -0.00283 0.00226 -0.04935 -0.00862 145 3PZ 0.00087 -0.00130 0.00311 0.04360 0.04471 146 4XX 0.00014 0.00271 -0.00576 0.02115 -0.00190 147 4YY 0.00011 -0.00629 0.01487 -0.01470 0.00448 148 4ZZ -0.00017 0.00215 -0.00425 -0.00397 0.00058 149 4XY -0.00002 -0.00420 0.00988 0.00513 -0.02067 150 4XZ 0.00017 0.00165 -0.00405 0.00129 0.01213 151 4YZ 0.00022 0.00478 -0.01139 0.01696 0.02102 152 18 C 1S -0.00072 -0.00086 0.00404 0.00421 -0.02079 153 2S 0.00099 0.00427 -0.01108 -0.01012 0.04522 154 2PX -0.00172 -0.00794 0.02068 -0.00845 -0.03000 155 2PY -0.00005 0.00019 -0.01192 -0.04907 0.07064 156 2PZ -0.01108 0.00445 -0.00756 0.00162 0.01046 157 3S 0.00405 -0.02110 0.04309 -0.01339 0.12773 158 3PX 0.00002 -0.00356 0.00619 -0.01391 0.01815 159 3PY 0.00094 -0.00755 0.01138 -0.03382 0.08873 160 3PZ -0.00370 -0.00126 0.00474 0.01817 -0.00847 161 4XX -0.00049 0.00011 -0.00021 -0.00103 0.00251 162 4YY -0.00003 -0.00090 0.00121 0.00190 -0.00264 163 4ZZ 0.00048 -0.00047 0.00114 0.00149 -0.00080 164 4XY 0.00002 -0.00008 0.00019 -0.00722 0.00356 165 4XZ -0.00013 -0.00013 0.00046 0.00074 -0.00067 166 4YZ 0.00067 -0.00018 0.00032 0.00304 -0.00127 167 19 H 1S -0.01056 0.01237 -0.02763 -0.00181 -0.00816 168 2S -0.00889 0.01228 -0.02605 0.00228 -0.00421 169 20 H 1S -0.00066 0.00787 -0.01819 -0.01274 0.01170 170 2S -0.00076 0.00167 -0.00373 -0.04797 0.03010 171 21 H 1S 0.00099 0.01173 -0.02766 0.05271 0.01436 172 2S 0.00163 0.00785 -0.01903 0.09033 0.03586 173 22 H 1S 0.00747 -0.00242 0.00608 0.01364 -0.01135 174 2S 0.00679 -0.00224 0.00633 0.02546 -0.03143 175 23 O 1S 0.00018 0.00084 -0.00143 0.00624 -0.01202 176 2S -0.00032 -0.00143 0.00289 -0.01205 0.03130 177 2PX -0.00304 0.00624 -0.01205 -0.02507 0.00014 178 2PY -0.00127 0.01202 -0.03130 -0.00014 0.13287 179 2PZ 0.00147 -0.00839 0.01723 -0.01256 -0.01059 180 3S -0.00042 -0.01291 0.02675 -0.04602 0.06304 181 3PX -0.00165 0.00828 -0.01765 -0.02111 -0.00275 182 3PY -0.00086 0.00557 -0.01471 0.00267 0.10340 183 3PZ 0.00137 -0.00919 0.01916 -0.01809 -0.00631 184 4XX -0.00006 0.00051 -0.00093 0.00306 0.00349 185 4YY -0.00014 0.00034 -0.00120 -0.00030 -0.00273 186 4ZZ 0.00024 -0.00035 0.00087 0.00013 0.00092 187 4XY -0.00012 0.00082 -0.00201 -0.00080 0.00381 188 4XZ -0.00024 -0.00009 0.00042 -0.00103 -0.00259 189 4YZ 0.00001 -0.00052 0.00111 -0.00026 -0.00045 126 127 128 129 130 126 2PZ 0.77393 127 3S 0.00920 0.77606 128 3PX 0.14228 -0.04601 0.22231 129 3PY 0.05721 0.14359 -0.03266 0.27956 130 3PZ 0.52622 0.00769 0.12082 0.05029 0.36457 131 4XX 0.00215 -0.00189 0.00936 0.00140 0.00280 132 4YY -0.00556 -0.01890 -0.00073 -0.02510 -0.00536 133 4ZZ 0.00108 -0.01040 -0.00228 0.00331 0.00057 134 4XY -0.00325 0.00688 -0.01428 0.00753 -0.00360 135 4XZ 0.01143 -0.00708 0.00224 0.00090 0.00763 136 4YZ -0.02937 -0.00239 -0.00511 -0.00008 -0.01933 137 17 C 1S -0.02393 0.02067 0.00636 0.03613 -0.00802 138 2S 0.05017 -0.05451 -0.01370 -0.07922 0.01794 139 2PX 0.05327 0.03069 -0.03196 -0.08748 0.01651 140 2PY 0.13401 0.03730 -0.04911 -0.13189 0.06851 141 2PZ -0.04670 -0.02255 0.01344 0.07848 -0.04244 142 3S 0.02512 -0.13453 -0.00750 -0.05880 0.00316 143 3PX 0.04143 -0.01441 -0.00379 -0.02918 0.02237 144 3PY 0.07449 -0.00515 -0.01903 -0.00003 0.04452 145 3PZ 0.03922 0.01164 0.02373 0.02595 0.02488 146 4XX 0.00898 -0.00947 0.01353 -0.00196 0.00823 147 4YY 0.01723 0.02382 -0.00784 0.00389 0.01154 148 4ZZ -0.02855 -0.00750 -0.00484 -0.00004 -0.02083 149 4XY 0.01807 0.00758 0.00624 -0.01288 0.01147 150 4XZ 0.00561 -0.00198 0.00099 0.00740 0.00436 151 4YZ 0.01393 -0.01046 0.01060 0.01366 0.01154 152 18 C 1S -0.00236 -0.00529 0.00281 -0.01434 -0.00245 153 2S 0.00476 -0.00583 -0.00863 0.03401 0.00379 154 2PX 0.00612 0.04097 -0.00392 -0.02142 0.00474 155 2PY 0.02813 0.03020 -0.03450 0.05793 0.02398 156 2PZ -0.00637 -0.03653 -0.00302 0.00833 -0.00816 157 3S 0.01999 0.07949 -0.00957 0.08763 0.01416 158 3PX 0.01015 0.02263 -0.01161 0.01031 0.00818 159 3PY 0.01798 0.04113 -0.02265 0.06421 0.01547 160 3PZ 0.00669 -0.00778 0.01004 -0.00558 0.00302 161 4XX -0.00037 -0.00363 -0.00012 0.00183 -0.00075 162 4YY -0.00129 0.00276 0.00057 -0.00185 -0.00039 163 4ZZ 0.00198 0.00300 0.00101 -0.00098 0.00165 164 4XY 0.00151 0.00172 -0.00443 0.00199 0.00030 165 4XZ -0.00274 0.00045 0.00098 -0.00030 -0.00181 166 4YZ -0.00147 0.00042 0.00165 -0.00086 -0.00137 167 19 H 1S 0.06447 -0.05814 0.01004 -0.00299 0.05334 168 2S 0.12104 -0.05156 0.01844 0.00262 0.09047 169 20 H 1S -0.08068 -0.03986 -0.01707 0.00657 -0.07018 170 2S -0.16544 -0.01269 -0.04531 0.01878 -0.12557 171 21 H 1S 0.03300 -0.04820 0.04195 0.00597 0.03308 172 2S 0.07926 -0.02268 0.06368 0.01931 0.06936 173 22 H 1S -0.00116 0.01777 0.00913 -0.01017 0.00037 174 2S 0.00396 0.01370 0.01549 -0.02430 0.00376 175 23 O 1S -0.00839 -0.01291 0.00828 -0.00556 -0.00919 176 2S 0.01724 0.02675 -0.01765 0.01471 0.01917 177 2PX -0.01256 -0.04602 -0.02111 -0.00267 -0.01809 178 2PY 0.01062 -0.06305 0.00276 0.10340 0.00633 179 2PZ -0.00753 0.06491 -0.02900 -0.01717 0.00079 180 3S 0.06492 0.08478 -0.03776 0.03335 0.05442 181 3PX -0.02900 -0.03777 -0.01945 -0.00463 -0.02430 182 3PY 0.01719 -0.03336 0.00464 0.07772 0.01106 183 3PZ 0.00079 0.05441 -0.02430 -0.01104 0.00482 184 4XX 0.00036 -0.00171 0.00174 0.00182 0.00058 185 4YY 0.00124 -0.00544 0.00064 -0.00049 0.00023 186 4ZZ -0.00455 0.00139 -0.00032 0.00031 -0.00343 187 4XY -0.00075 -0.00266 -0.00113 0.00288 -0.00083 188 4XZ 0.00109 0.00033 -0.00062 -0.00160 0.00065 189 4YZ 0.00157 0.00216 -0.00087 -0.00067 0.00084 131 132 133 134 135 131 4XX 0.00111 132 4YY -0.00030 0.00279 133 4ZZ -0.00002 -0.00008 0.00070 134 4XY -0.00044 -0.00041 0.00027 0.00149 135 4XZ -0.00002 0.00000 0.00000 -0.00013 0.00051 136 4YZ -0.00004 0.00000 -0.00008 0.00003 -0.00037 137 17 C 1S 0.00013 -0.00698 0.00013 -0.00297 0.00131 138 2S -0.00095 0.01300 -0.00009 0.00549 -0.00187 139 2PX -0.01081 0.01112 0.00063 -0.00393 0.00210 140 2PY -0.00280 0.00922 -0.00016 0.00155 -0.00108 141 2PZ -0.00034 -0.00992 0.00766 -0.00322 -0.00266 142 3S 0.00012 0.00983 0.00222 0.00439 -0.00101 143 3PX -0.00365 0.00358 0.00086 -0.00168 0.00158 144 3PY -0.00087 0.00024 0.00112 0.00182 0.00024 145 3PZ 0.00070 -0.00342 0.00164 -0.00197 -0.00054 146 4XX 0.00109 0.00004 -0.00044 -0.00069 0.00020 147 4YY -0.00068 -0.00040 -0.00029 0.00052 0.00029 148 4ZZ -0.00036 0.00005 0.00059 -0.00005 -0.00051 149 4XY 0.00007 0.00073 -0.00020 -0.00054 0.00000 150 4XZ 0.00044 -0.00091 0.00024 0.00029 0.00004 151 4YZ 0.00034 -0.00097 0.00031 -0.00033 0.00045 152 18 C 1S 0.00019 0.00136 0.00052 0.00064 -0.00006 153 2S 0.00012 -0.00163 -0.00017 -0.00124 -0.00005 154 2PX -0.00090 0.00104 0.00045 0.00114 0.00023 155 2PY -0.00318 -0.00367 -0.00323 -0.00627 -0.00031 156 2PZ 0.00130 0.00095 0.00133 -0.00046 -0.00109 157 3S 0.00027 -0.00659 -0.00163 0.00026 0.00027 158 3PX -0.00040 -0.00064 -0.00029 0.00140 0.00062 159 3PY -0.00195 -0.00436 -0.00107 -0.00089 0.00016 160 3PZ 0.00149 0.00079 -0.00043 -0.00096 -0.00018 161 4XX -0.00011 0.00008 0.00027 0.00031 -0.00003 162 4YY 0.00018 -0.00010 -0.00024 -0.00053 -0.00020 163 4ZZ 0.00001 -0.00001 -0.00003 0.00025 0.00015 164 4XY 0.00012 -0.00047 0.00014 0.00033 -0.00003 165 4XZ -0.00004 -0.00006 0.00016 -0.00002 -0.00008 166 4YZ 0.00006 0.00014 -0.00024 -0.00012 0.00024 167 19 H 1S 0.00179 -0.00028 0.00493 0.00174 -0.00468 168 2S 0.00008 0.00008 0.00490 0.00210 -0.00218 169 20 H 1S -0.00216 0.00037 0.00500 0.00026 -0.00311 170 2S -0.00351 -0.00155 0.00488 0.00065 -0.00350 171 21 H 1S 0.00742 -0.00028 -0.00215 0.00261 -0.00066 172 2S 0.00734 -0.00301 -0.00255 -0.00038 0.00082 173 22 H 1S 0.00034 0.00018 -0.00092 0.00110 0.00126 174 2S 0.00095 0.00121 -0.00159 0.00060 0.00169 175 23 O 1S 0.00051 0.00034 -0.00035 -0.00082 -0.00009 176 2S -0.00093 -0.00120 0.00087 0.00201 0.00042 177 2PX 0.00306 -0.00030 0.00013 0.00080 -0.00103 178 2PY -0.00349 0.00273 -0.00092 0.00381 0.00259 179 2PZ 0.00035 0.00124 -0.00455 0.00076 0.00109 180 3S -0.00171 -0.00544 0.00139 0.00266 0.00033 181 3PX 0.00174 0.00064 -0.00032 0.00113 -0.00062 182 3PY -0.00182 0.00049 -0.00031 0.00288 0.00160 183 3PZ 0.00058 0.00023 -0.00343 0.00083 0.00065 184 4XX 0.00044 -0.00028 0.00003 0.00010 -0.00003 185 4YY -0.00028 0.00083 -0.00018 0.00010 0.00013 186 4ZZ 0.00003 -0.00018 0.00011 0.00004 -0.00006 187 4XY -0.00010 -0.00010 -0.00004 -0.00025 0.00004 188 4XZ -0.00003 0.00013 -0.00006 -0.00004 0.00003 189 4YZ -0.00002 0.00013 -0.00005 0.00014 0.00004 136 137 138 139 140 136 4YZ 0.00133 137 17 C 1S 0.00382 2.04972 138 2S -0.00706 -0.06482 0.34268 139 2PX -0.00560 0.01459 -0.02613 0.41915 140 2PY -0.00617 0.00000 0.00000 0.00000 0.29689 141 2PZ -0.00264 -0.01414 0.02245 0.04206 -0.00001 142 3S -0.00495 -0.14797 0.25497 -0.04046 -0.00001 143 3PX -0.00263 0.00976 -0.02219 0.15123 0.00000 144 3PY -0.00277 0.00000 0.00000 0.00000 0.07159 145 3PZ -0.00318 -0.01437 0.02729 0.00944 -0.00001 146 4XX -0.00005 -0.01762 0.00005 -0.02167 0.00000 147 4YY -0.00058 -0.01310 -0.01029 0.01695 0.00001 148 4ZZ 0.00083 -0.01747 -0.00091 0.00584 -0.00001 149 4XY -0.00078 0.00000 0.00000 0.00000 0.02237 150 4XZ -0.00018 -0.00064 0.00111 -0.01569 0.00000 151 4YZ -0.00035 0.00000 0.00000 0.00000 -0.01900 152 18 C 1S -0.00042 -0.00296 0.00524 0.01170 -0.00161 153 2S 0.00118 0.00560 -0.01440 -0.02943 0.00538 154 2PX -0.00152 -0.00840 0.02015 0.03370 -0.04428 155 2PY 0.00322 0.01118 -0.03426 -0.02049 -0.02472 156 2PZ 0.00005 0.00412 -0.00936 -0.01863 0.02959 157 3S 0.00062 0.00680 -0.00937 -0.04967 -0.02065 158 3PX -0.00078 -0.00495 0.00754 0.01911 -0.04204 159 3PY 0.00133 0.00847 -0.01992 -0.00629 -0.03222 160 3PZ -0.00045 0.00162 0.00099 -0.01108 0.01360 161 4XX -0.00006 0.00015 0.00015 0.00383 0.00226 162 4YY 0.00020 0.00102 -0.00288 -0.00385 0.00185 163 4ZZ -0.00023 -0.00123 0.00268 0.00296 -0.00502 164 4XY -0.00006 0.00207 -0.00486 -0.00584 0.00873 165 4XZ 0.00011 -0.00012 -0.00022 -0.00235 0.00061 166 4YZ 0.00001 -0.00083 0.00195 0.00274 -0.00387 167 19 H 1S -0.00251 -0.00566 0.01514 0.01460 0.02686 168 2S -0.00476 -0.00681 0.01841 0.02326 0.03082 169 20 H 1S -0.00151 -0.05961 0.12181 0.04707 -0.00003 170 2S 0.00339 -0.00965 0.02876 0.05835 -0.00003 171 21 H 1S -0.00008 -0.05920 0.12394 -0.26462 0.00001 172 2S -0.00085 -0.01293 0.03740 -0.21599 0.00001 173 22 H 1S -0.00061 -0.00566 0.01514 0.01460 -0.02686 174 2S -0.00109 -0.00681 0.01841 0.02326 -0.03081 175 23 O 1S 0.00052 0.00397 -0.00236 -0.01744 0.02912 176 2S -0.00112 -0.00774 0.00410 0.04221 -0.06899 177 2PX 0.00026 0.02541 -0.04974 -0.05365 0.12901 178 2PY -0.00045 -0.06090 0.13437 0.15184 -0.21884 179 2PZ -0.00157 -0.02395 0.05020 0.05331 -0.13405 180 3S -0.00216 0.02067 -0.05451 0.03069 -0.03730 181 3PX 0.00087 0.00636 -0.01370 -0.03196 0.04910 182 3PY -0.00067 -0.03612 0.07921 0.08748 -0.13186 183 3PZ -0.00084 -0.00802 0.01796 0.01653 -0.06853 184 4XX 0.00002 0.00013 -0.00095 -0.01081 0.00280 185 4YY -0.00013 -0.00698 0.01299 0.01112 -0.00921 186 4ZZ 0.00005 0.00013 -0.00008 0.00064 0.00016 187 4XY 0.00014 0.00297 -0.00549 0.00393 0.00155 188 4XZ -0.00004 0.00132 -0.00187 0.00210 0.00108 189 4YZ -0.00031 -0.00382 0.00706 0.00560 -0.00617 141 142 143 144 145 141 2PZ 0.42927 142 3S 0.05800 0.22567 143 3PX 0.01127 -0.01825 0.06214 144 3PY -0.00001 0.00000 0.00000 0.03024 145 3PZ 0.13954 0.02807 0.00138 0.00000 0.05861 146 4XX -0.01243 0.00104 -0.00653 0.00000 -0.00116 147 4YY -0.01501 -0.01258 0.00627 0.00000 -0.00380 148 4ZZ 0.02593 0.00382 0.00050 0.00000 0.00425 149 4XY 0.00000 0.00000 0.00000 0.00421 0.00000 150 4XZ 0.00665 0.00325 -0.00473 0.00000 0.00287 151 4YZ -0.00001 0.00000 0.00000 -0.00151 0.00000 152 18 C 1S -0.00709 0.00920 0.01072 -0.00140 -0.00555 153 2S 0.01632 -0.00949 -0.01857 0.00364 0.01094 154 2PX -0.01961 0.03412 0.01345 -0.03773 -0.01676 155 2PY 0.02027 -0.05247 -0.01791 0.00062 0.01632 156 2PZ 0.00272 -0.01718 -0.01740 0.02771 0.00116 157 3S 0.02955 0.00274 -0.02439 -0.00440 0.01787 158 3PX -0.02152 0.00550 0.00767 -0.01848 -0.00115 159 3PY 0.00463 -0.02806 -0.00489 0.00096 0.00552 160 3PZ -0.00631 -0.00048 -0.00564 0.00753 0.00113 161 4XX -0.00141 -0.00206 0.00000 0.00453 -0.00186 162 4YY 0.00290 -0.00266 -0.00195 -0.00081 0.00147 163 4ZZ -0.00252 0.00329 0.00289 -0.00343 0.00017 164 4XY 0.00544 -0.00444 -0.00246 0.00303 0.00187 165 4XZ 0.00185 0.00190 -0.00132 -0.00056 -0.00208 166 4YZ -0.00121 0.00203 0.00102 -0.00185 -0.00087 167 19 H 1S -0.01265 0.02386 0.01372 0.02386 -0.00101 168 2S -0.02862 0.02140 0.02074 0.02575 -0.00340 169 20 H 1S 0.27257 0.11753 0.00638 -0.00001 0.08298 170 2S 0.23232 0.03963 0.01078 -0.00001 0.04968 171 21 H 1S -0.09050 0.09925 -0.09482 0.00000 -0.01220 172 2S -0.09894 0.02577 -0.06922 0.00000 -0.01148 173 22 H 1S -0.01266 0.02386 0.01372 -0.02386 -0.00101 174 2S -0.02862 0.02140 0.02074 -0.02575 -0.00341 175 23 O 1S 0.01395 0.02858 0.00331 0.00283 -0.00129 176 2S -0.03392 -0.07252 -0.00746 -0.00226 0.00311 177 2PX 0.05186 -0.03273 -0.00968 0.04934 0.04361 178 2PY -0.13305 0.09708 0.05179 -0.00859 -0.04472 179 2PZ -0.04676 0.02515 0.04144 -0.07450 0.03920 180 3S -0.02256 -0.13453 -0.01441 0.00515 0.01164 181 3PX 0.01345 -0.00750 -0.00379 0.01902 0.02373 182 3PY -0.07850 0.05880 0.02917 -0.00001 -0.02596 183 3PZ -0.04248 0.00318 0.02238 -0.04452 0.02487 184 4XX -0.00034 0.00012 -0.00365 0.00087 0.00070 185 4YY -0.00992 0.00983 0.00358 -0.00024 -0.00342 186 4ZZ 0.00766 0.00222 0.00086 -0.00112 0.00164 187 4XY 0.00322 -0.00439 0.00168 0.00182 0.00197 188 4XZ -0.00265 -0.00101 0.00158 -0.00024 -0.00054 189 4YZ 0.00263 0.00495 0.00263 -0.00277 0.00318 146 147 148 149 150 146 4XX 0.00322 147 4YY -0.00115 0.00366 148 4ZZ -0.00157 -0.00168 0.00368 149 4XY 0.00000 0.00000 0.00000 0.00265 150 4XZ 0.00057 -0.00045 -0.00030 0.00000 0.00109 151 4YZ 0.00000 0.00000 0.00000 -0.00096 0.00000 152 18 C 1S -0.00206 0.00182 -0.00054 0.00085 -0.00015 153 2S 0.00455 -0.00419 0.00100 -0.00158 -0.00004 154 2PX -0.01082 0.01057 -0.00263 0.00439 0.00281 155 2PY -0.00048 0.00482 -0.00154 -0.00171 -0.00030 156 2PZ 0.00564 -0.00446 0.00094 -0.00169 -0.00120 157 3S 0.00452 -0.00389 -0.00034 -0.00200 0.00217 158 3PX -0.00176 0.00625 -0.00522 -0.00312 0.00103 159 3PY 0.00001 0.00252 -0.00118 -0.00341 -0.00016 160 3PZ 0.00415 -0.00214 -0.00154 -0.00002 0.00001 161 4XX -0.00018 -0.00054 0.00092 -0.00018 -0.00067 162 4YY -0.00009 0.00025 -0.00007 0.00044 0.00022 163 4ZZ 0.00005 0.00058 -0.00088 -0.00033 0.00030 164 4XY -0.00001 0.00005 0.00018 0.00022 0.00035 165 4XZ -0.00090 -0.00013 0.00091 0.00086 0.00013 166 4YZ -0.00014 -0.00011 0.00017 -0.00002 -0.00017 167 19 H 1S -0.00048 0.00131 -0.00250 0.00071 0.00095 168 2S 0.00104 0.00268 -0.00530 0.00153 0.00088 169 20 H 1S -0.01147 -0.01356 0.02155 0.00000 0.00176 170 2S -0.01526 -0.01051 0.02502 0.00000 -0.00067 171 21 H 1S 0.01939 -0.01169 -0.01091 0.00000 0.00893 172 2S 0.02022 -0.00627 -0.01480 0.00000 0.00784 173 22 H 1S -0.00048 0.00131 -0.00250 -0.00071 0.00095 174 2S 0.00104 0.00268 -0.00530 -0.00153 0.00088 175 23 O 1S 0.00271 -0.00629 0.00214 0.00420 0.00165 176 2S -0.00576 0.01487 -0.00425 -0.00988 -0.00405 177 2PX 0.02115 -0.01470 -0.00398 -0.00513 0.00128 178 2PY 0.00190 -0.00450 -0.00057 -0.02066 -0.01214 179 2PZ 0.00899 0.01723 -0.02855 -0.01808 0.00560 180 3S -0.00947 0.02381 -0.00749 -0.00758 -0.00198 181 3PX 0.01353 -0.00784 -0.00484 -0.00624 0.00099 182 3PY 0.00195 -0.00390 0.00005 -0.01287 -0.00740 183 3PZ 0.00823 0.01154 -0.02083 -0.01148 0.00436 184 4XX 0.00109 -0.00068 -0.00036 -0.00007 0.00044 185 4YY 0.00004 -0.00040 0.00005 -0.00072 -0.00091 186 4ZZ -0.00044 -0.00029 0.00059 0.00020 0.00024 187 4XY 0.00069 -0.00052 0.00005 -0.00054 -0.00029 188 4XZ 0.00020 0.00029 -0.00051 0.00000 0.00004 189 4YZ 0.00005 0.00058 -0.00083 -0.00078 0.00018 151 152 153 154 155 151 4YZ 0.00284 152 18 C 1S 0.00003 2.05238 153 2S 0.00005 -0.05884 0.32791 154 2PX 0.00073 -0.01374 0.02727 0.33702 155 2PY 0.00277 -0.00319 0.00507 -0.03180 0.41023 156 2PZ 0.00035 0.00833 -0.00991 0.03426 0.02194 157 3S -0.00011 -0.19261 0.28714 0.05949 0.03748 158 3PX 0.00016 -0.02077 0.04056 0.10514 -0.01735 159 3PY 0.00292 -0.01430 0.01577 -0.02828 0.16455 160 3PZ -0.00133 -0.00174 -0.01129 0.01596 0.00821 161 4XX 0.00091 -0.01375 -0.00686 -0.01271 -0.00912 162 4YY -0.00033 -0.01450 -0.00637 0.00266 0.01865 163 4ZZ -0.00037 -0.01634 -0.00178 0.00436 -0.01210 164 4XY -0.00050 0.00068 -0.00119 -0.00945 -0.00039 165 4XZ 0.00043 0.00015 -0.00068 0.01719 0.00087 166 4YZ 0.00022 -0.00199 0.00403 0.00085 -0.00217 167 19 H 1S 0.00172 0.01071 -0.02412 0.00428 -0.03225 168 2S 0.00269 0.01181 -0.02268 0.00563 -0.05884 169 20 H 1S 0.00000 -0.00121 0.00256 -0.00538 -0.00330 170 2S 0.00000 0.00074 -0.00236 -0.00409 0.00569 171 21 H 1S 0.00000 -0.00636 0.01491 -0.02999 -0.00568 172 2S 0.00000 -0.00581 0.01407 -0.04536 0.00497 173 22 H 1S -0.00172 -0.05762 0.11326 0.01067 -0.10858 174 2S -0.00268 -0.01098 0.02555 -0.01147 -0.09533 175 23 O 1S -0.00478 0.00392 -0.00629 0.03179 0.00583 176 2S 0.01139 -0.00721 0.00841 -0.07341 -0.02082 177 2PX -0.01696 -0.05966 0.12128 -0.28292 -0.09822 178 2PY 0.02102 -0.02288 0.04311 -0.09511 -0.00868 179 2PZ -0.01391 0.01916 -0.04352 0.10400 0.02708 180 3S 0.01047 0.01798 -0.02268 -0.05500 0.02712 181 3PX -0.01060 -0.02730 0.06064 -0.16235 -0.05929 182 3PY 0.01366 -0.01740 0.03414 -0.07311 -0.02020 183 3PZ -0.01153 0.00772 -0.01949 0.04213 0.01653 184 4XX -0.00034 -0.00608 0.00975 -0.00278 -0.00766 185 4YY 0.00097 -0.00065 -0.00033 -0.00396 0.00035 186 4ZZ -0.00031 0.00062 -0.00269 0.00294 -0.00310 187 4XY -0.00033 -0.00446 0.00842 -0.01358 0.00522 188 4XZ -0.00045 0.00314 -0.00487 0.00354 0.00158 189 4YZ -0.00035 0.00130 -0.00259 0.00456 -0.00297 156 157 158 159 160 156 2PZ 0.41200 157 3S -0.01649 0.33546 158 3PX 0.00759 0.05035 0.05702 159 3PY 0.00493 0.04229 -0.00672 0.08168 160 3PZ 0.15165 -0.00025 0.00459 0.00108 0.06335 161 4XX 0.01693 -0.01004 -0.00539 -0.00236 0.00399 162 4YY -0.00129 -0.00405 -0.00078 0.00484 0.00016 163 4ZZ -0.01762 0.00158 0.00338 -0.00377 -0.00503 164 4XY 0.00096 -0.00398 -0.00291 -0.00083 -0.00029 165 4XZ 0.00315 0.00132 0.00108 -0.00053 0.00058 166 4YZ -0.01343 0.00560 0.00060 -0.00034 -0.00445 167 19 H 1S 0.01731 -0.05426 -0.00183 -0.01714 0.00248 168 2S 0.03158 -0.04568 0.00338 -0.02142 0.00777 169 20 H 1S 0.00129 0.00528 -0.02013 -0.00620 -0.00717 170 2S 0.00375 -0.00879 -0.03010 -0.00048 -0.01293 171 21 H 1S 0.01331 0.02611 -0.00576 -0.00389 0.01456 172 2S 0.01084 0.02234 -0.00304 0.00417 0.01565 173 22 H 1S -0.25168 0.10683 0.02408 -0.03461 -0.08960 174 2S -0.22184 0.02571 0.01258 -0.03136 -0.07219 175 23 O 1S -0.01559 0.04038 -0.00242 0.00770 0.00881 176 2S 0.03598 -0.10125 0.01027 -0.01669 -0.02008 177 2PX 0.12243 0.08930 -0.04525 -0.02005 0.05827 178 2PY 0.03518 0.08210 -0.00658 0.05226 0.01401 179 2PZ -0.03308 0.00251 0.12210 0.01203 0.02281 180 3S 0.03736 -0.15044 0.02122 -0.00629 -0.02896 181 3PX 0.05765 0.04383 -0.01533 -0.01113 0.03105 182 3PY 0.03158 0.05909 -0.00784 0.02936 0.01152 183 3PZ -0.03383 0.00882 0.07570 0.00836 0.01213 184 4XX 0.00613 0.00855 0.00059 -0.00275 0.00271 185 4YY 0.00140 0.00252 -0.00131 0.00243 0.00105 186 4ZZ -0.00809 -0.00023 -0.00041 -0.00140 -0.00238 187 4XY 0.00633 0.00806 -0.00221 0.00391 0.00275 188 4XZ 0.00651 -0.00276 0.00141 0.00046 0.00347 189 4YZ -0.00025 -0.00115 0.00501 -0.00110 0.00106 161 162 163 164 165 161 4XX 0.00341 162 4YY -0.00091 0.00183 163 4ZZ -0.00139 -0.00036 0.00220 164 4XY 0.00048 0.00003 -0.00031 0.00133 165 4XZ -0.00011 0.00025 -0.00036 -0.00048 0.00187 166 4YZ -0.00047 -0.00030 0.00056 -0.00019 0.00006 167 19 H 1S 0.00233 0.00118 0.00033 -0.00024 -0.00034 168 2S 0.00393 -0.00273 0.00150 -0.00118 -0.00077 169 20 H 1S 0.00217 0.00012 -0.00270 0.00114 0.00334 170 2S 0.00509 0.00029 -0.00535 0.00215 0.00632 171 21 H 1S -0.00273 0.00041 0.00062 0.00062 -0.00163 172 2S -0.00377 0.00069 0.00192 0.00129 -0.00447 173 22 H 1S -0.01287 -0.00580 0.01564 -0.00184 -0.00318 174 2S -0.01191 -0.00433 0.01631 -0.00106 -0.00490 175 23 O 1S -0.00623 0.00128 0.00241 -0.00478 0.00369 176 2S 0.01522 -0.00293 -0.00501 0.01075 -0.00827 177 2PX 0.00849 -0.00989 -0.00109 0.01092 -0.02380 178 2PY 0.01496 -0.01449 -0.00079 -0.01570 -0.00556 179 2PZ -0.02835 0.00500 0.02246 -0.00539 -0.01772 180 3S 0.01526 0.00158 -0.00762 0.01618 -0.00844 181 3PX 0.00305 -0.00595 0.00169 0.00543 -0.01608 182 3PY 0.01130 -0.01024 -0.00127 -0.00933 -0.00395 183 3PZ -0.01964 0.00336 0.01562 -0.00204 -0.01391 184 4XX 0.00001 -0.00043 0.00007 0.00031 -0.00035 185 4YY 0.00080 -0.00067 -0.00010 -0.00115 -0.00009 186 4ZZ -0.00064 0.00009 0.00056 -0.00006 0.00030 187 4XY 0.00036 -0.00026 -0.00037 0.00017 -0.00102 188 4XZ -0.00032 0.00019 0.00010 -0.00020 -0.00005 189 4YZ -0.00080 -0.00006 0.00092 -0.00021 -0.00069 166 167 168 169 170 166 4YZ 0.00102 167 19 H 1S -0.00747 0.22177 168 2S -0.00679 0.17845 0.17058 169 20 H 1S 0.00066 -0.00918 -0.02197 0.22463 170 2S 0.00077 -0.02120 -0.03701 0.18743 0.20222 171 21 H 1S -0.00099 0.00153 0.00502 -0.04303 -0.08615 172 2S -0.00163 0.00384 0.01380 -0.08403 -0.11336 173 22 H 1S 0.01056 -0.02178 -0.02067 -0.00918 -0.02120 174 2S 0.00888 -0.02067 -0.01830 -0.02197 -0.03701 175 23 O 1S 0.00184 -0.00242 -0.00224 0.00787 0.00167 176 2S -0.00408 0.00608 0.00633 -0.01819 -0.00373 177 2PX -0.00552 0.01364 0.02546 -0.01274 -0.04797 178 2PY 0.00668 0.01135 0.03143 -0.01168 -0.03007 179 2PZ -0.00233 -0.00116 0.00397 -0.08069 -0.16545 180 3S -0.00740 0.01777 0.01370 -0.03986 -0.01269 181 3PX -0.00289 0.00913 0.01549 -0.01707 -0.04531 182 3PY 0.00393 0.01017 0.02430 -0.00656 -0.01876 183 3PZ -0.00181 0.00038 0.00376 -0.07018 -0.12558 184 4XX -0.00019 0.00034 0.00095 -0.00216 -0.00351 185 4YY 0.00048 0.00018 0.00121 0.00037 -0.00155 186 4ZZ 0.00030 -0.00092 -0.00159 0.00500 0.00488 187 4XY -0.00013 -0.00111 -0.00060 -0.00026 -0.00065 188 4XZ -0.00031 0.00126 0.00169 -0.00311 -0.00350 189 4YZ -0.00006 0.00061 0.00109 0.00151 -0.00339 171 172 173 174 175 171 21 H 1S 0.22445 172 2S 0.17771 0.16893 173 22 H 1S 0.00153 0.00384 0.22177 174 2S 0.00502 0.01380 0.17845 0.17058 175 23 O 1S 0.01173 0.00785 0.01237 0.01228 2.07571 176 2S -0.02766 -0.01903 -0.02763 -0.02605 -0.17688 177 2PX 0.05271 0.09033 -0.00181 0.00228 0.01627 178 2PY -0.01437 -0.03588 0.00815 0.00419 0.03766 179 2PZ 0.03300 0.07925 0.06447 0.12104 0.00290 180 3S -0.04820 -0.02268 -0.05814 -0.05156 -0.24903 181 3PX 0.04195 0.06368 0.01004 0.01844 0.00957 182 3PY -0.00598 -0.01932 0.00298 -0.00264 0.02548 183 3PZ 0.03308 0.06936 0.05334 0.09047 0.00233 184 4XX 0.00742 0.00734 0.00179 0.00008 -0.01640 185 4YY -0.00028 -0.00301 -0.00028 0.00008 -0.01246 186 4ZZ -0.00215 -0.00255 0.00493 0.00490 -0.01228 187 4XY -0.00261 0.00038 -0.00174 -0.00210 0.00180 188 4XZ -0.00066 0.00082 -0.00468 -0.00218 0.00327 189 4YZ 0.00008 0.00085 0.00251 0.00475 -0.00120 176 177 178 179 180 176 2S 0.49751 177 2PX -0.03434 0.59360 178 2PY -0.06775 0.02538 0.66306 179 2PZ -0.01142 0.11816 -0.05581 0.77391 180 3S 0.59811 -0.07564 -0.21877 0.00916 0.77606 181 3PX -0.01953 0.35459 0.03279 0.14229 -0.04601 182 3PY -0.04635 0.04029 0.42793 -0.05723 -0.14359 183 3PZ -0.00964 0.12266 -0.05872 0.52620 0.00765 184 4XX -0.00052 0.01634 -0.00371 0.00215 -0.00189 185 4YY -0.00864 -0.00272 0.03950 -0.00557 -0.01890 186 4ZZ -0.00924 -0.00385 -0.00485 0.00109 -0.01040 187 4XY -0.00392 0.02422 0.01052 0.00325 -0.00688 188 4XZ -0.00697 0.00248 -0.00097 0.01143 -0.00708 189 4YZ 0.00237 0.00393 0.00104 0.02936 0.00239 181 182 183 184 185 181 3PX 0.22231 182 3PY 0.03264 0.27958 183 3PZ 0.12083 -0.05031 0.36454 184 4XX 0.00936 -0.00140 0.00280 0.00111 185 4YY -0.00073 0.02510 -0.00536 -0.00030 0.00279 186 4ZZ -0.00228 -0.00331 0.00058 -0.00002 -0.00008 187 4XY 0.01428 0.00753 0.00360 0.00044 0.00041 188 4XZ 0.00224 -0.00090 0.00763 -0.00002 0.00000 189 4YZ 0.00511 -0.00008 0.01933 0.00004 0.00000 186 187 188 189 186 4ZZ 0.00070 187 4XY -0.00027 0.00149 188 4XZ 0.00000 0.00013 0.00051 189 4YZ 0.00008 0.00003 0.00037 0.00133 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05297 2 2S -0.01121 0.30955 3 2PX 0.00000 0.00000 0.38625 4 2PY 0.00000 0.00000 0.00000 0.41093 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.38916 6 3S -0.04033 0.24198 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.09288 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09169 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09591 10 4XX -0.00108 -0.00526 0.00000 0.00000 0.00000 11 4YY -0.00138 0.00068 0.00000 0.00000 0.00000 12 4ZZ -0.00110 -0.00461 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 -0.00018 -0.00001 -0.00025 -0.00122 17 2S -0.00021 0.00513 0.00014 0.00463 0.02438 18 2PX -0.00001 0.00013 0.00348 0.00007 0.00044 19 2PY -0.00024 0.00492 0.00010 -0.00068 0.01764 20 2PZ -0.00110 0.02095 0.00043 0.01442 0.05344 21 3S 0.00091 0.00096 -0.00013 0.00839 0.02065 22 3PX -0.00001 0.00014 0.00201 0.00005 0.00011 23 3PY -0.00032 0.00241 0.00012 0.00031 0.01293 24 3PZ 0.00013 0.01071 -0.00006 0.00629 0.01256 25 4XX 0.00000 -0.00015 0.00000 -0.00008 -0.00042 26 4YY 0.00000 -0.00024 0.00000 -0.00010 -0.00058 27 4ZZ -0.00008 0.00180 0.00004 0.00148 0.00034 28 4XY 0.00000 0.00001 0.00022 0.00000 0.00002 29 4XZ 0.00000 0.00002 0.00100 0.00002 0.00003 30 4YZ -0.00006 0.00096 0.00002 0.00001 0.00180 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00009 0.00000 -0.00024 -0.00020 33 2PX 0.00000 0.00000 -0.00008 0.00000 0.00000 34 2PY 0.00000 -0.00027 0.00000 -0.00049 -0.00040 35 2PZ 0.00000 -0.00009 0.00000 -0.00008 -0.00012 36 3S -0.00003 -0.00100 0.00005 -0.00488 0.00031 37 3PX 0.00000 -0.00001 -0.00137 -0.00001 0.00001 38 3PY 0.00006 -0.00213 0.00001 -0.00454 0.00090 39 3PZ -0.00007 -0.00048 0.00002 -0.00033 0.00056 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00001 0.00000 0.00004 0.00003 42 4ZZ 0.00000 0.00000 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 0.00003 0.00000 0.00008 0.00009 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00005 0.00000 -0.00013 0.00000 48 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 49 2PY 0.00000 -0.00013 0.00000 -0.00027 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 51 3S 0.00011 -0.00078 0.00000 -0.00078 0.00000 52 3PX 0.00000 0.00000 -0.00092 0.00000 0.00000 53 3PY 0.00016 -0.00021 0.00000 0.00275 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00065 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00002 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00002 -0.00004 -0.00009 -0.00002 63 2PX 0.00000 -0.00005 -0.00003 -0.00006 -0.00002 64 2PY 0.00000 -0.00011 -0.00018 -0.00028 -0.00004 65 2PZ 0.00000 -0.00001 -0.00001 -0.00001 0.00000 66 3S -0.00001 -0.00088 -0.00011 -0.00362 -0.00032 67 3PX 0.00000 -0.00076 -0.00016 -0.00068 -0.00034 68 3PY 0.00006 -0.00184 -0.00214 -0.00406 -0.00036 69 3PZ 0.00000 -0.00017 -0.00016 -0.00012 -0.00004 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00001 0.00001 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00001 0.00002 0.00002 0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 76 6 C 1S 0.00000 -0.00011 -0.00073 -0.00012 -0.00019 77 2S -0.00013 0.00313 0.01492 0.00237 0.00424 78 2PX -0.00072 0.01612 0.03451 0.00738 0.01316 79 2PY -0.00010 0.00226 0.00790 -0.00065 0.00211 80 2PZ -0.00019 0.00421 0.01343 0.00201 -0.00012 81 3S 0.00085 -0.00009 0.02605 0.00557 0.00573 82 3PX -0.00051 0.01228 0.01374 0.00465 0.00862 83 3PY -0.00014 0.00104 0.00563 0.00063 0.00152 84 3PZ -0.00010 0.00265 0.01014 0.00112 -0.00208 85 4XX -0.00004 0.00109 -0.00020 0.00060 0.00118 86 4YY 0.00000 -0.00016 -0.00034 -0.00001 -0.00009 87 4ZZ 0.00000 -0.00012 -0.00013 0.00002 -0.00012 88 4XY -0.00002 0.00046 0.00067 0.00013 0.00030 89 4XZ -0.00003 0.00072 0.00111 0.00027 -0.00003 90 4YZ -0.00001 0.00012 0.00031 0.00004 0.00000 91 7 H 1S -0.00181 0.02868 0.00002 0.09906 0.00009 92 2S -0.00123 0.01170 0.00001 0.06337 0.00010 93 8 H 1S 0.00000 -0.00010 0.00000 0.00000 -0.00048 94 2S 0.00015 -0.00208 -0.00005 0.00000 -0.00879 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00010 0.00000 0.00017 0.00034 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00003 0.00000 0.00008 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00008 0.00006 0.00014 0.00013 101 12 H 1S 0.00000 -0.00013 -0.00047 0.00000 0.00000 102 2S 0.00012 -0.00220 -0.00737 0.00000 0.00006 103 13 H 1S 0.00000 -0.00012 -0.00017 0.00000 -0.00031 104 2S 0.00013 -0.00230 -0.00219 -0.00002 -0.00563 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00009 0.00015 0.00014 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00003 -0.00005 -0.00010 -0.00003 109 2PX 0.00000 -0.00003 0.00000 -0.00004 -0.00002 110 2PY 0.00000 -0.00013 -0.00017 -0.00031 -0.00008 111 2PZ 0.00000 -0.00002 -0.00003 -0.00003 -0.00001 112 3S -0.00001 -0.00119 -0.00018 -0.00351 -0.00020 113 3PX 0.00000 -0.00025 0.00005 -0.00028 -0.00044 114 3PY 0.00007 -0.00204 -0.00119 -0.00385 -0.00054 115 3PZ -0.00001 -0.00033 0.00012 -0.00007 -0.00007 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00001 0.00001 0.00002 0.00001 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00001 0.00002 0.00002 0.00000 129 3PY 0.00000 0.00001 0.00000 0.00002 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00004 0.00017 0.00002 0.00000 143 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 144 3PY 0.00000 -0.00001 0.00009 0.00000 0.00000 145 3PZ 0.00000 0.00001 0.00003 0.00000 0.00003 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 -0.00014 -0.00068 -0.00013 -0.00033 153 2S -0.00015 0.00373 0.01500 0.00263 0.00774 154 2PX -0.00057 0.01179 0.01889 0.00671 0.01835 155 2PY -0.00012 0.00262 0.00776 -0.00075 0.00385 156 2PZ -0.00039 0.00799 0.02103 0.00368 0.00375 157 3S 0.00079 0.00407 0.01666 0.00504 0.00745 158 3PX 0.00008 0.00357 0.00220 0.00367 0.01181 159 3PY -0.00019 0.00122 0.00478 0.00092 0.00280 160 3PZ -0.00018 0.00645 0.01032 0.00190 -0.00150 161 4XX -0.00003 0.00083 -0.00066 0.00042 0.00134 162 4YY 0.00000 -0.00021 -0.00033 -0.00001 -0.00018 163 4ZZ 0.00000 -0.00007 0.00013 0.00008 -0.00043 164 4XY -0.00002 0.00039 0.00044 0.00012 0.00044 165 4XZ -0.00006 0.00115 0.00148 0.00048 0.00020 166 4YZ -0.00001 0.00019 0.00031 0.00008 0.00004 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00009 0.00009 0.00016 0.00018 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00003 0.00007 0.00001 -0.00003 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 173 22 H 1S 0.00000 -0.00015 -0.00017 0.00000 -0.00046 174 2S 0.00021 -0.00293 -0.00266 -0.00002 -0.00757 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 177 2PX 0.00000 -0.00003 -0.00020 0.00000 -0.00001 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 180 3S 0.00001 -0.00043 -0.00200 0.00001 0.00007 181 3PX 0.00005 -0.00152 -0.00522 -0.00004 -0.00015 182 3PY 0.00000 -0.00004 -0.00006 -0.00004 -0.00001 183 3PZ 0.00001 -0.00023 -0.00077 -0.00002 0.00031 184 4XX 0.00000 0.00001 0.00008 0.00000 0.00001 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.38163 7 3PX 0.00000 0.07566 8 3PY 0.00000 0.00000 0.08385 9 3PZ 0.00000 0.00000 0.00000 0.08323 10 4XX -0.00487 0.00000 0.00000 0.00000 0.00139 11 4YY 0.00229 0.00000 0.00000 0.00000 -0.00021 12 4ZZ -0.00415 0.00000 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 -0.00042 -0.00001 -0.00057 -0.00148 0.00000 17 2S 0.00704 0.00009 0.00561 0.01735 -0.00032 18 2PX -0.00006 0.00436 -0.00007 0.00021 0.00001 19 2PY 0.00405 0.00006 -0.00177 0.01127 -0.00010 20 2PZ 0.02769 0.00015 0.00829 0.01599 -0.00068 21 3S -0.02336 -0.00021 0.00373 0.01533 -0.00044 22 3PX 0.00006 0.00314 -0.00004 -0.00005 -0.00002 23 3PY 0.00241 0.00009 -0.00099 0.00955 -0.00046 24 3PZ 0.00602 -0.00010 0.00218 0.00242 -0.00073 25 4XX -0.00041 -0.00001 -0.00017 -0.00037 0.00001 26 4YY -0.00047 0.00000 -0.00043 -0.00084 0.00000 27 4ZZ 0.00248 0.00002 0.00082 0.00023 0.00000 28 4XY 0.00000 0.00013 0.00000 0.00001 0.00000 29 4XZ 0.00000 0.00052 0.00000 0.00001 0.00000 30 4YZ 0.00061 0.00000 0.00009 0.00027 -0.00003 31 3 C 1S 0.00005 0.00000 0.00009 0.00012 0.00000 32 2S -0.00090 -0.00001 -0.00145 -0.00192 0.00000 33 2PX 0.00000 -0.00078 -0.00002 -0.00003 0.00000 34 2PY -0.00175 -0.00003 -0.00024 -0.00367 0.00000 35 2PZ -0.00140 -0.00001 -0.00009 -0.00081 0.00000 36 3S -0.00069 0.00009 -0.00819 -0.00021 -0.00006 37 3PX -0.00001 -0.00305 -0.00003 -0.00005 0.00000 38 3PY -0.00304 0.00000 -0.00219 -0.00061 -0.00018 39 3PZ -0.00188 0.00004 -0.00050 0.00006 -0.00001 40 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 41 4YY 0.00005 0.00000 0.00009 0.00010 0.00000 42 4ZZ 0.00004 0.00000 0.00009 0.00007 0.00000 43 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 45 4YZ 0.00022 0.00000 0.00020 0.00016 0.00000 46 4 C 1S 0.00011 0.00000 0.00016 0.00000 0.00000 47 2S -0.00078 0.00000 -0.00021 0.00000 0.00000 48 2PX 0.00000 -0.00092 0.00000 0.00000 0.00000 49 2PY -0.00078 0.00000 0.00275 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00065 0.00000 51 3S -0.00189 0.00000 0.00285 0.00000 -0.00002 52 3PX 0.00000 -0.00322 0.00000 0.00000 0.00000 53 3PY 0.00285 0.00000 0.01044 0.00000 -0.00004 54 3PZ 0.00000 0.00000 0.00000 -0.00112 0.00000 55 4XX -0.00002 0.00000 -0.00004 0.00000 0.00000 56 4YY 0.00001 0.00000 -0.00004 0.00000 0.00000 57 4ZZ -0.00002 0.00000 -0.00009 0.00000 0.00000 58 4XY 0.00000 -0.00005 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00006 0.00000 61 5 C 1S 0.00001 0.00003 0.00006 0.00001 0.00000 62 2S -0.00020 -0.00060 -0.00092 -0.00019 0.00000 63 2PX 0.00019 -0.00026 0.00163 -0.00046 0.00000 64 2PY -0.00063 -0.00214 -0.00083 -0.00054 -0.00001 65 2PZ 0.00004 -0.00042 0.00046 -0.00010 0.00000 66 3S -0.00237 -0.00061 -0.00770 -0.00116 -0.00007 67 3PX -0.00003 -0.00003 0.00167 -0.00120 0.00000 68 3PY -0.00207 -0.00462 -0.00357 -0.00075 -0.00020 69 3PZ -0.00003 -0.00083 0.00040 -0.00056 0.00000 70 4XX 0.00000 0.00001 0.00008 0.00001 0.00000 71 4YY 0.00002 -0.00003 0.00003 -0.00002 0.00000 72 4ZZ -0.00002 0.00004 -0.00008 0.00001 0.00000 73 4XY 0.00003 0.00005 0.00003 0.00004 0.00000 74 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 75 4YZ 0.00002 0.00005 0.00001 -0.00001 0.00000 76 6 C 1S 0.00011 -0.00085 -0.00028 -0.00016 -0.00005 77 2S 0.00171 0.01067 0.00247 0.00252 0.00116 78 2PX 0.01476 0.01003 0.00194 0.00712 -0.00043 79 2PY 0.00097 0.00580 -0.00111 0.00147 0.00061 80 2PZ 0.00464 0.00900 0.00093 -0.00133 0.00105 81 3S -0.02238 0.01887 0.00289 0.00113 0.00231 82 3PX 0.00107 0.00056 0.00016 0.00486 -0.00013 83 3PY -0.00094 0.00490 0.00000 0.00117 0.00051 84 3PZ -0.00084 0.00826 -0.00001 -0.00056 0.00086 85 4XX 0.00178 0.00007 0.00042 0.00084 0.00009 86 4YY -0.00030 -0.00051 -0.00029 -0.00014 -0.00004 87 4ZZ -0.00059 -0.00017 -0.00002 -0.00039 -0.00004 88 4XY 0.00019 0.00010 0.00026 0.00009 -0.00004 89 4XZ 0.00035 0.00014 0.00003 0.00007 -0.00008 90 4YZ 0.00005 0.00011 0.00007 0.00001 0.00002 91 7 H 1S 0.04008 -0.00002 0.05161 0.00000 -0.00102 92 2S 0.02191 0.00000 0.04830 0.00010 -0.00251 93 8 H 1S -0.00250 0.00000 -0.00001 -0.00399 0.00000 94 2S -0.00934 -0.00004 -0.00001 -0.01569 0.00020 95 9 H 1S 0.00007 0.00000 0.00004 0.00020 0.00000 96 2S 0.00116 0.00001 0.00093 0.00243 0.00000 97 10 H 1S 0.00000 0.00000 -0.00005 0.00000 0.00000 98 2S 0.00025 0.00000 -0.00016 0.00000 0.00000 99 11 H 1S 0.00000 0.00011 -0.00010 0.00001 0.00000 100 2S -0.00001 0.00071 -0.00042 0.00046 0.00001 101 12 H 1S -0.00121 -0.00252 0.00010 -0.00005 0.00011 102 2S -0.00228 -0.01042 0.00026 0.00007 0.00071 103 13 H 1S -0.00198 -0.00198 0.00001 -0.00129 -0.00001 104 2S -0.00854 -0.00474 -0.00007 -0.00757 -0.00031 105 14 H 1S 0.00000 0.00010 -0.00008 0.00001 0.00000 106 2S 0.00020 0.00088 -0.00001 0.00006 0.00000 107 15 C 1S 0.00002 0.00003 0.00004 0.00003 0.00000 108 2S -0.00064 -0.00077 -0.00096 -0.00049 0.00000 109 2PX 0.00017 -0.00007 0.00082 -0.00022 0.00000 110 2PY -0.00188 -0.00152 -0.00062 -0.00172 -0.00001 111 2PZ -0.00046 -0.00079 0.00046 0.00003 0.00000 112 3S -0.00333 0.00012 -0.00546 -0.00107 -0.00006 113 3PX -0.00019 -0.00005 0.00022 -0.00105 -0.00004 114 3PY -0.00566 -0.00161 -0.00259 -0.00266 -0.00013 115 3PZ -0.00162 -0.00067 0.00016 -0.00035 0.00002 116 4XX 0.00003 0.00003 0.00015 0.00004 0.00000 117 4YY -0.00002 -0.00004 -0.00001 -0.00006 0.00000 118 4ZZ -0.00001 0.00004 -0.00012 0.00001 0.00000 119 4XY 0.00004 0.00002 0.00008 0.00004 0.00000 120 4XZ 0.00001 0.00000 0.00004 0.00000 0.00000 121 4YZ 0.00007 0.00008 0.00006 -0.00001 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00002 0.00000 -0.00001 0.00000 0.00000 124 2PX -0.00001 0.00002 -0.00005 0.00001 0.00000 125 2PY 0.00000 0.00005 0.00002 0.00001 0.00000 126 2PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 127 3S -0.00035 -0.00011 -0.00010 -0.00009 0.00000 128 3PX 0.00006 0.00019 -0.00026 0.00003 0.00000 129 3PY -0.00002 0.00042 0.00018 0.00006 0.00000 130 3PZ -0.00005 0.00000 -0.00012 0.00012 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 134 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00002 0.00002 -0.00004 -0.00001 0.00000 139 2PX 0.00013 0.00000 -0.00002 -0.00003 0.00000 140 2PY -0.00002 -0.00002 -0.00003 0.00000 0.00000 141 2PZ 0.00000 0.00001 -0.00001 0.00001 0.00000 142 3S 0.00029 0.00056 -0.00008 -0.00005 0.00000 143 3PX -0.00023 -0.00015 -0.00041 -0.00006 0.00000 144 3PY -0.00053 0.00027 0.00000 0.00001 -0.00001 145 3PZ 0.00010 0.00009 0.00003 0.00031 0.00000 146 4XX -0.00005 -0.00004 -0.00004 0.00000 0.00000 147 4YY -0.00001 0.00001 0.00000 0.00000 0.00000 148 4ZZ 0.00002 0.00001 0.00002 0.00000 0.00000 149 4XY -0.00001 -0.00002 -0.00001 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00033 -0.00041 -0.00008 -0.00057 -0.00003 153 2S 0.00179 0.00996 0.00170 0.00676 0.00073 154 2PX 0.01511 0.00396 0.00430 0.01059 -0.00018 155 2PY 0.00292 0.00511 -0.00082 0.00399 0.00038 156 2PZ 0.01533 0.01220 0.00336 -0.00269 0.00093 157 3S -0.01269 0.00673 0.00128 0.00431 0.00128 158 3PX -0.00874 -0.00148 0.00027 0.00650 0.00046 159 3PY 0.00207 0.00447 -0.00079 0.00323 0.00025 160 3PZ 0.00909 0.00685 0.00139 -0.00342 0.00069 161 4XX 0.00339 -0.00050 0.00071 0.00168 0.00005 162 4YY -0.00069 -0.00035 -0.00027 -0.00055 -0.00004 163 4ZZ -0.00171 0.00013 -0.00038 -0.00081 -0.00004 164 4XY 0.00020 0.00003 0.00024 0.00015 -0.00002 165 4XZ 0.00115 0.00014 0.00027 -0.00007 -0.00007 166 4YZ 0.00014 0.00013 0.00007 0.00000 0.00001 167 19 H 1S 0.00007 0.00010 -0.00007 0.00009 0.00000 168 2S 0.00067 0.00078 -0.00036 0.00106 0.00001 169 20 H 1S 0.00007 -0.00001 0.00006 -0.00003 0.00000 170 2S 0.00185 0.00020 0.00093 -0.00050 -0.00001 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S -0.00021 -0.00012 -0.00008 -0.00001 0.00000 173 22 H 1S -0.00516 -0.00169 -0.00020 -0.00321 0.00000 174 2S -0.02131 -0.00521 -0.00050 -0.01411 -0.00016 175 23 O 1S -0.00001 -0.00003 -0.00001 0.00001 0.00000 176 2S 0.00031 0.00031 0.00010 -0.00007 0.00000 177 2PX -0.00308 -0.00291 -0.00023 -0.00031 0.00002 178 2PY -0.00006 0.00012 -0.00030 -0.00003 0.00000 179 2PZ -0.00088 -0.00023 -0.00007 0.00065 0.00000 180 3S -0.00017 -0.00030 0.00038 -0.00035 0.00006 181 3PX -0.01746 -0.01020 -0.00093 -0.00109 0.00062 182 3PY -0.00031 0.00039 -0.00137 -0.00010 -0.00001 183 3PZ -0.00467 -0.00120 -0.00027 0.00400 0.00004 184 4XX -0.00009 0.00036 0.00000 0.00001 0.00001 185 4YY 0.00012 -0.00014 0.00000 0.00003 0.00000 186 4ZZ -0.00002 -0.00006 0.00000 -0.00001 0.00000 187 4XY 0.00002 0.00003 -0.00007 0.00000 0.00000 188 4XZ -0.00001 0.00002 0.00000 0.00001 0.00000 189 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00185 12 4ZZ -0.00024 0.00140 13 4XY 0.00000 0.00000 0.00063 14 4XZ 0.00000 0.00000 0.00000 0.00119 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00074 16 2 C 1S 0.00001 -0.00010 0.00000 0.00000 -0.00006 17 2S -0.00022 0.00209 0.00001 0.00003 0.00101 18 2PX 0.00000 0.00005 0.00020 0.00111 0.00002 19 2PY -0.00009 0.00148 0.00000 0.00002 0.00001 20 2PZ -0.00026 0.00077 0.00002 0.00005 0.00187 21 3S -0.00143 0.00323 0.00000 0.00001 0.00043 22 3PX 0.00000 0.00005 0.00013 0.00110 0.00000 23 3PY -0.00020 0.00096 0.00000 0.00000 -0.00004 24 3PZ -0.00065 0.00070 0.00000 0.00001 0.00019 25 4XX 0.00000 -0.00004 0.00000 0.00000 -0.00002 26 4YY 0.00002 -0.00007 0.00000 0.00000 0.00000 27 4ZZ -0.00013 0.00009 0.00000 0.00000 -0.00006 28 4XY 0.00000 0.00000 0.00000 -0.00006 0.00000 29 4XZ 0.00000 0.00000 0.00003 -0.00005 0.00000 30 4YZ 0.00000 -0.00006 0.00000 0.00000 0.00001 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00003 -0.00001 0.00000 0.00000 0.00002 33 2PX 0.00000 0.00000 0.00000 0.00002 0.00000 34 2PY 0.00009 -0.00001 0.00000 0.00000 0.00010 35 2PZ 0.00002 0.00000 0.00000 0.00000 0.00001 36 3S 0.00038 -0.00010 0.00000 0.00000 0.00011 37 3PX 0.00000 0.00001 0.00003 0.00021 0.00000 38 3PY 0.00052 -0.00010 0.00000 0.00000 0.00016 39 3PZ 0.00002 0.00003 0.00000 0.00000 0.00004 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00001 -0.00002 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 53 3PY -0.00004 -0.00009 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00001 0.00000 0.00001 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00004 0.00000 0.00004 0.00000 0.00001 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00030 -0.00007 0.00005 0.00002 0.00001 67 3PX 0.00003 -0.00002 0.00001 0.00001 0.00000 68 3PY 0.00050 -0.00012 0.00014 -0.00004 0.00004 69 3PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 -0.00002 -0.00004 -0.00001 77 2S -0.00021 -0.00015 0.00043 0.00080 0.00013 78 2PX -0.00022 -0.00017 0.00070 0.00116 0.00035 79 2PY -0.00001 0.00005 0.00014 0.00031 0.00003 80 2PZ -0.00008 -0.00012 0.00030 -0.00003 0.00001 81 3S -0.00118 -0.00022 0.00029 0.00063 0.00008 82 3PX -0.00056 -0.00002 0.00012 0.00020 0.00010 83 3PY -0.00020 -0.00005 0.00019 0.00013 0.00003 84 3PZ -0.00017 -0.00040 0.00010 0.00009 -0.00001 85 4XX -0.00005 -0.00005 -0.00003 -0.00006 0.00002 86 4YY 0.00002 -0.00001 0.00000 -0.00001 0.00000 87 4ZZ -0.00001 0.00002 -0.00002 0.00000 0.00000 88 4XY 0.00000 -0.00002 -0.00001 0.00002 0.00000 89 4XZ 0.00000 0.00000 0.00003 0.00001 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00771 -0.00110 0.00001 0.00000 0.00002 92 2S 0.00690 -0.00276 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00004 0.00000 0.00000 0.00000 94 2S -0.00021 0.00020 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00002 0.00001 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00001 0.00000 0.00000 -0.00001 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00015 -0.00013 -0.00002 -0.00003 0.00000 103 13 H 1S 0.00000 0.00005 0.00000 0.00005 0.00000 104 2S -0.00011 0.00070 -0.00001 0.00011 -0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 0.00001 -0.00001 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00001 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00005 -0.00001 0.00003 0.00000 0.00002 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00029 -0.00006 0.00004 0.00001 0.00003 113 3PX 0.00002 0.00003 0.00000 0.00000 0.00000 114 3PY 0.00046 -0.00015 0.00009 -0.00003 0.00006 115 3PZ -0.00001 0.00000 0.00002 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00001 153 2S -0.00020 0.00006 0.00040 0.00121 0.00023 154 2PX -0.00038 -0.00006 0.00038 0.00107 0.00042 155 2PY -0.00001 0.00017 0.00010 0.00052 0.00006 156 2PZ -0.00009 -0.00036 0.00052 0.00015 0.00010 157 3S -0.00096 0.00030 0.00023 0.00074 0.00011 158 3PX -0.00087 0.00017 0.00002 0.00010 0.00013 159 3PY -0.00018 0.00005 0.00012 0.00016 0.00004 160 3PZ -0.00022 -0.00048 0.00012 -0.00002 -0.00001 161 4XX -0.00002 -0.00007 -0.00003 -0.00005 0.00002 162 4YY 0.00002 -0.00002 0.00000 -0.00001 0.00000 163 4ZZ -0.00002 0.00003 -0.00002 0.00000 -0.00001 164 4XY 0.00000 -0.00002 0.00000 0.00002 0.00000 165 4XZ -0.00001 0.00000 0.00005 0.00004 0.00001 166 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S -0.00002 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00007 0.00000 0.00003 0.00000 174 2S -0.00017 0.00076 -0.00001 -0.00002 -0.00002 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 -0.00001 0.00000 -0.00001 0.00000 181 3PX -0.00005 -0.00003 -0.00002 -0.00003 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05401 17 2S -0.01372 0.32541 18 2PX 0.00000 0.00000 0.33893 19 2PY 0.00000 0.00000 0.00000 0.42653 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.40320 21 3S -0.03117 0.21191 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.13288 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07769 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.07430 25 4XX -0.00086 -0.01125 0.00000 0.00000 0.00000 26 4YY -0.00138 -0.00113 0.00000 0.00000 0.00000 27 4ZZ -0.00149 0.00043 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 -0.00078 0.00000 -0.00375 0.00000 32 2S -0.00078 0.01351 0.00000 0.04894 0.00000 33 2PX 0.00000 0.00000 0.03748 0.00000 0.00000 34 2PY -0.00375 0.04894 0.00000 0.10552 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00332 36 3S -0.00011 0.01027 0.00000 0.03326 0.00000 37 3PX 0.00000 0.00000 0.05444 0.00000 0.00000 38 3PY -0.00167 0.02432 0.00000 0.01491 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00677 40 4XX 0.00000 -0.00047 0.00000 -0.00101 0.00000 41 4YY -0.00032 0.00361 0.00000 0.00208 0.00000 42 4ZZ 0.00000 -0.00078 0.00000 -0.00178 0.00000 43 4XY 0.00000 0.00000 0.00276 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 0.00271 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00009 0.00000 -0.00027 -0.00009 48 2PX 0.00000 0.00000 -0.00008 0.00000 0.00000 49 2PY 0.00000 -0.00024 0.00000 -0.00049 -0.00008 50 2PZ 0.00000 -0.00020 0.00000 -0.00040 -0.00012 51 3S 0.00005 -0.00090 0.00000 -0.00175 -0.00140 52 3PX 0.00000 -0.00001 -0.00078 -0.00003 -0.00001 53 3PY 0.00009 -0.00146 -0.00002 -0.00024 -0.00009 54 3PZ 0.00012 -0.00192 -0.00003 -0.00367 -0.00080 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00003 0.00000 0.00009 0.00002 57 4ZZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 60 4YZ 0.00000 0.00002 0.00000 0.00010 0.00001 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 63 2PX 0.00000 0.00000 -0.00002 -0.00001 0.00000 64 2PY 0.00000 0.00000 0.00001 0.00000 -0.00002 65 2PZ 0.00000 0.00000 -0.00004 -0.00001 0.00000 66 3S 0.00001 -0.00030 -0.00103 -0.00010 -0.00041 67 3PX 0.00001 -0.00013 -0.00026 -0.00028 -0.00003 68 3PY 0.00001 -0.00024 0.00052 0.00005 -0.00059 69 3PZ 0.00000 -0.00008 -0.00044 -0.00002 -0.00017 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00004 -0.00009 0.00000 -0.00013 78 2PX 0.00000 -0.00006 0.00001 0.00000 -0.00021 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 -0.00016 -0.00006 -0.00001 -0.00029 81 3S 0.00006 -0.00085 -0.00206 -0.00001 -0.00163 82 3PX 0.00006 -0.00091 -0.00001 0.00003 -0.00248 83 3PY 0.00000 0.00005 0.00011 -0.00001 0.00008 84 3PZ 0.00014 -0.00171 0.00055 -0.00007 -0.00122 85 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00002 0.00003 0.00000 0.00006 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00001 0.00002 0.00000 0.00006 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00012 0.00000 -0.00037 -0.00018 92 2S 0.00012 -0.00190 -0.00002 -0.00508 -0.00233 93 8 H 1S -0.00206 0.03214 0.00036 0.03123 0.06614 94 2S -0.00147 0.01443 0.00023 0.01925 0.04285 95 9 H 1S 0.00000 -0.00019 0.00000 -0.00062 -0.00014 96 2S 0.00021 -0.00271 -0.00001 -0.00808 -0.00251 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00013 0.00000 0.00045 0.00004 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00004 0.00000 -0.00001 101 12 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 102 2S 0.00001 -0.00025 0.00005 0.00001 -0.00040 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00012 0.00011 0.00002 0.00035 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00001 0.00014 -0.00005 0.00003 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 -0.00001 0.00000 -0.00001 109 2PX 0.00000 0.00000 -0.00001 -0.00001 -0.00001 110 2PY 0.00000 0.00000 0.00001 0.00001 -0.00002 111 2PZ 0.00000 -0.00001 -0.00004 -0.00001 -0.00001 112 3S 0.00001 -0.00036 -0.00050 -0.00005 -0.00081 113 3PX 0.00001 -0.00005 -0.00002 -0.00026 0.00002 114 3PY 0.00001 -0.00025 0.00030 0.00005 -0.00056 115 3PZ 0.00000 -0.00023 -0.00035 0.00000 -0.00054 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 -0.00001 -0.00001 0.00000 128 3PX 0.00000 0.00000 0.00000 -0.00001 0.00001 129 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 -0.00001 -0.00024 0.00000 0.00002 143 3PX 0.00000 0.00000 0.00070 0.00001 0.00002 144 3PY 0.00000 0.00001 0.00001 0.00000 0.00001 145 3PZ 0.00000 -0.00003 -0.00038 0.00001 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00004 -0.00004 0.00000 -0.00017 154 2PX 0.00000 -0.00005 -0.00001 0.00000 -0.00020 155 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 156 2PZ 0.00000 -0.00017 0.00002 -0.00001 -0.00041 157 3S 0.00006 -0.00044 -0.00102 0.00000 -0.00141 158 3PX 0.00004 -0.00097 -0.00004 0.00002 -0.00280 159 3PY 0.00000 0.00005 0.00004 -0.00002 0.00013 160 3PZ 0.00016 -0.00128 0.00003 -0.00005 -0.00057 161 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00002 0.00002 0.00000 0.00010 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00001 0.00001 0.00000 0.00003 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00002 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 -0.00004 0.00071 -0.00003 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00001 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00011 0.00003 0.00002 0.00040 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 -0.00004 -0.00011 0.00000 -0.00011 181 3PX 0.00000 -0.00012 -0.00017 0.00000 -0.00017 182 3PY 0.00000 -0.00001 -0.00003 0.00000 -0.00002 183 3PZ 0.00000 -0.00006 -0.00009 0.00000 0.00002 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.26067 22 3PX 0.00000 0.16356 23 3PY 0.00000 0.00000 0.05538 24 3PZ 0.00000 0.00000 0.00000 0.05078 25 4XX -0.00740 0.00000 0.00000 0.00000 0.00091 26 4YY -0.00149 0.00000 0.00000 0.00000 0.00004 27 4ZZ 0.00156 0.00000 0.00000 0.00000 0.00003 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 -0.00011 0.00000 -0.00167 0.00000 0.00000 32 2S 0.01027 0.00000 0.02432 0.00000 -0.00047 33 2PX 0.00000 0.05444 0.00000 0.00000 0.00000 34 2PY 0.03326 0.00000 0.01491 0.00000 -0.00101 35 2PZ 0.00000 0.00000 0.00000 0.00677 0.00000 36 3S -0.01073 0.00000 0.01289 0.00000 -0.00076 37 3PX 0.00000 0.09147 0.00000 0.00000 0.00000 38 3PY 0.01289 0.00000 0.00080 0.00000 -0.00068 39 3PZ 0.00000 0.00000 0.00000 0.00883 0.00000 40 4XX -0.00076 0.00000 -0.00068 0.00000 0.00002 41 4YY 0.00356 0.00000 0.00071 0.00000 -0.00007 42 4ZZ -0.00208 0.00000 -0.00195 0.00000 0.00001 43 4XY 0.00000 0.00166 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 0.00065 0.00000 46 4 C 1S -0.00003 0.00000 0.00006 -0.00007 0.00000 47 2S -0.00100 -0.00001 -0.00213 -0.00048 0.00000 48 2PX 0.00005 -0.00137 0.00001 0.00002 0.00000 49 2PY -0.00488 -0.00001 -0.00454 -0.00033 0.00000 50 2PZ 0.00031 0.00001 0.00090 0.00056 0.00000 51 3S -0.00069 -0.00001 -0.00304 -0.00188 0.00000 52 3PX 0.00009 -0.00305 0.00000 0.00004 0.00000 53 3PY -0.00819 -0.00003 -0.00219 -0.00050 -0.00001 54 3PZ -0.00021 -0.00005 -0.00061 0.00006 0.00000 55 4XX -0.00006 0.00000 -0.00018 -0.00001 0.00000 56 4YY 0.00038 0.00000 0.00052 0.00002 0.00000 57 4ZZ -0.00010 0.00001 -0.00010 0.00003 0.00000 58 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00021 0.00000 0.00000 0.00000 60 4YZ 0.00011 0.00000 0.00016 0.00004 0.00000 61 5 C 1S 0.00001 0.00004 0.00000 0.00001 0.00000 62 2S -0.00032 -0.00082 -0.00019 -0.00024 0.00000 63 2PX -0.00065 -0.00038 -0.00037 -0.00063 0.00000 64 2PY -0.00025 0.00020 0.00006 -0.00045 0.00000 65 2PZ -0.00035 -0.00116 -0.00058 -0.00001 0.00000 66 3S -0.00325 -0.00537 -0.00120 -0.00133 0.00002 67 3PX -0.00239 -0.00034 -0.00114 -0.00124 0.00001 68 3PY -0.00143 0.00191 -0.00001 -0.00146 0.00001 69 3PZ -0.00097 -0.00176 -0.00099 -0.00015 0.00001 70 4XX -0.00002 -0.00002 -0.00005 0.00000 0.00000 71 4YY 0.00002 -0.00004 0.00003 -0.00002 0.00000 72 4ZZ 0.00003 0.00012 0.00002 0.00004 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 74 4XZ -0.00002 0.00000 -0.00001 -0.00001 0.00000 75 4YZ -0.00001 0.00002 0.00001 -0.00002 0.00000 76 6 C 1S 0.00005 0.00010 0.00000 0.00011 0.00000 77 2S -0.00043 -0.00166 -0.00006 -0.00114 0.00000 78 2PX 0.00016 -0.00029 -0.00009 -0.00013 0.00000 79 2PY -0.00002 0.00003 0.00005 -0.00005 0.00000 80 2PZ -0.00170 -0.00116 -0.00018 -0.00212 0.00001 81 3S 0.00186 -0.00883 -0.00024 -0.00139 0.00007 82 3PX 0.00145 -0.00023 -0.00013 -0.00044 0.00002 83 3PY 0.00009 0.00028 0.00044 0.00001 0.00000 84 3PZ -0.00248 -0.00032 -0.00030 -0.00166 0.00013 85 4XX -0.00007 -0.00006 -0.00001 -0.00015 0.00000 86 4YY -0.00007 -0.00010 0.00000 -0.00009 0.00000 87 4ZZ 0.00024 0.00029 0.00002 0.00036 0.00000 88 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 89 4XZ 0.00007 0.00004 0.00000 0.00014 0.00000 90 4YZ 0.00000 0.00000 -0.00003 0.00000 0.00000 91 7 H 1S -0.00403 -0.00001 0.00011 -0.00190 0.00000 92 2S -0.01416 -0.00006 -0.00186 -0.00537 0.00004 93 8 H 1S 0.04396 0.00013 0.01313 0.02925 -0.00071 94 2S 0.03312 0.00012 0.00976 0.02794 -0.00075 95 9 H 1S -0.00327 0.00001 -0.00370 -0.00026 0.00000 96 2S -0.01078 0.00001 -0.01358 -0.00216 0.00011 97 10 H 1S 0.00016 0.00000 0.00036 0.00000 0.00000 98 2S 0.00175 0.00000 0.00338 -0.00001 0.00000 99 11 H 1S 0.00000 0.00002 0.00001 0.00000 0.00000 100 2S 0.00014 0.00052 0.00021 0.00003 0.00000 101 12 H 1S -0.00029 -0.00045 -0.00003 -0.00037 0.00000 102 2S -0.00196 0.00107 -0.00003 -0.00186 0.00002 103 13 H 1S 0.00006 0.00002 0.00003 0.00016 0.00000 104 2S 0.00106 0.00090 0.00031 0.00208 -0.00001 105 14 H 1S 0.00006 -0.00003 -0.00002 0.00008 0.00000 106 2S 0.00072 0.00104 -0.00027 0.00050 0.00000 107 15 C 1S 0.00001 0.00002 0.00000 0.00002 0.00000 108 2S -0.00034 -0.00059 -0.00024 -0.00050 0.00000 109 2PX -0.00026 -0.00003 -0.00025 -0.00038 0.00000 110 2PY -0.00036 0.00019 0.00007 -0.00056 0.00000 111 2PZ -0.00050 -0.00098 -0.00072 -0.00038 0.00000 112 3S -0.00327 -0.00256 -0.00119 -0.00320 0.00001 113 3PX -0.00104 0.00051 -0.00097 -0.00069 0.00000 114 3PY -0.00200 0.00116 -0.00002 -0.00156 0.00001 115 3PZ -0.00107 -0.00154 -0.00083 -0.00074 0.00001 116 4XX -0.00001 0.00000 -0.00004 0.00000 0.00000 117 4YY 0.00001 -0.00003 0.00003 -0.00003 0.00000 118 4ZZ 0.00003 0.00008 0.00000 0.00007 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ -0.00001 0.00000 -0.00001 -0.00001 0.00000 121 4YZ -0.00001 0.00002 0.00001 -0.00002 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00001 0.00000 0.00000 0.00002 0.00000 124 2PX 0.00000 -0.00001 -0.00002 0.00002 0.00000 125 2PY 0.00000 -0.00001 -0.00002 0.00000 0.00000 126 2PZ -0.00002 -0.00002 -0.00001 -0.00001 0.00000 127 3S 0.00005 -0.00014 -0.00006 0.00012 0.00000 128 3PX -0.00009 -0.00002 -0.00019 0.00008 0.00000 129 3PY 0.00008 -0.00032 -0.00012 0.00005 0.00000 130 3PZ -0.00017 0.00001 -0.00008 -0.00003 0.00000 131 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 138 2S 0.00004 -0.00026 0.00000 0.00003 0.00000 139 2PX 0.00008 -0.00019 -0.00002 0.00006 0.00000 140 2PY 0.00003 0.00002 -0.00001 0.00003 0.00000 141 2PZ -0.00004 -0.00018 0.00000 -0.00001 0.00000 142 3S 0.00023 -0.00196 -0.00001 0.00014 0.00000 143 3PX 0.00058 0.00315 0.00000 0.00037 0.00000 144 3PY 0.00019 0.00010 0.00003 0.00010 0.00000 145 3PZ 0.00005 -0.00161 0.00003 -0.00001 0.00001 146 4XX 0.00001 0.00005 0.00000 0.00001 0.00000 147 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 148 4ZZ -0.00001 -0.00002 0.00000 -0.00001 0.00000 149 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00002 0.00005 0.00000 0.00008 0.00000 153 2S -0.00011 -0.00104 -0.00006 -0.00114 0.00000 154 2PX -0.00037 -0.00003 -0.00004 -0.00118 0.00000 155 2PY -0.00004 0.00002 0.00017 -0.00008 0.00000 156 2PZ -0.00209 -0.00075 -0.00020 -0.00333 0.00000 157 3S 0.00273 -0.00459 -0.00021 -0.00167 0.00002 158 3PX 0.00087 0.00066 -0.00008 -0.00159 0.00001 159 3PY 0.00010 0.00012 0.00078 0.00010 0.00000 160 3PZ -0.00287 -0.00091 -0.00025 -0.00184 0.00002 161 4XX -0.00012 -0.00005 -0.00001 -0.00027 0.00000 162 4YY -0.00010 -0.00006 0.00000 -0.00017 0.00000 163 4ZZ 0.00040 0.00025 0.00002 0.00071 0.00000 164 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 165 4XZ -0.00006 0.00000 0.00000 -0.00004 0.00000 166 4YZ 0.00000 0.00000 -0.00004 0.00001 0.00000 167 19 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 168 2S 0.00015 0.00027 0.00018 0.00022 0.00000 169 20 H 1S -0.00010 -0.00034 0.00000 -0.00001 0.00000 170 2S -0.00158 0.00294 -0.00009 -0.00007 0.00002 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00003 0.00029 0.00001 0.00003 0.00000 173 22 H 1S 0.00008 0.00001 0.00003 0.00023 0.00000 174 2S 0.00138 0.00043 0.00029 0.00297 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00001 0.00000 176 2S -0.00008 -0.00004 0.00000 -0.00013 0.00000 177 2PX 0.00019 -0.00004 -0.00004 0.00022 0.00000 178 2PY 0.00002 -0.00003 0.00002 0.00003 0.00000 179 2PZ 0.00034 0.00017 -0.00003 0.00031 0.00000 180 3S -0.00080 -0.00072 0.00000 -0.00119 0.00000 181 3PX 0.00178 0.00000 -0.00020 0.00139 0.00001 182 3PY 0.00010 -0.00036 0.00015 0.00008 0.00000 183 3PZ 0.00261 0.00117 -0.00015 0.00138 0.00000 184 4XX 0.00001 0.00000 -0.00001 0.00001 0.00000 185 4YY 0.00001 -0.00003 0.00000 0.00001 0.00000 186 4ZZ 0.00002 0.00004 0.00001 0.00003 0.00000 187 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 188 4XZ 0.00001 0.00003 0.00000 0.00000 0.00000 189 4YZ 0.00001 0.00000 0.00000 0.00001 0.00000 26 27 28 29 30 26 4YY 0.00087 27 4ZZ -0.00017 0.00126 28 4XY 0.00000 0.00000 0.00068 29 4XZ 0.00000 0.00000 0.00000 0.00030 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00167 31 3 C 1S -0.00032 0.00000 0.00000 0.00000 0.00000 32 2S 0.00361 -0.00078 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00276 0.00000 0.00000 34 2PY 0.00208 -0.00178 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00271 36 3S 0.00356 -0.00208 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00166 0.00000 0.00000 38 3PY 0.00071 -0.00195 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00065 40 4XX -0.00007 0.00001 0.00000 0.00000 0.00000 41 4YY -0.00004 -0.00001 0.00000 0.00000 0.00000 42 4ZZ -0.00001 0.00004 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00018 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 -0.00041 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 0.00000 0.00000 0.00000 0.00003 48 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 49 2PY 0.00004 0.00000 0.00000 0.00000 0.00008 50 2PZ 0.00003 0.00000 0.00000 0.00000 0.00009 51 3S 0.00005 0.00004 0.00000 0.00000 0.00022 52 3PX 0.00000 0.00000 0.00003 -0.00002 0.00000 53 3PY 0.00010 0.00009 0.00000 0.00000 0.00020 54 3PZ 0.00010 0.00007 0.00000 0.00000 0.00016 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00003 -0.00003 -0.00002 0.00001 -0.00001 67 3PX 0.00000 0.00000 0.00000 0.00000 -0.00002 68 3PY 0.00003 -0.00005 0.00001 -0.00001 0.00000 69 3PZ -0.00001 0.00000 0.00001 0.00000 -0.00001 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00001 0.00000 78 2PX 0.00000 0.00003 0.00000 0.00003 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00002 0.00000 0.00004 0.00000 81 3S -0.00007 0.00004 0.00001 0.00010 0.00000 82 3PX -0.00005 0.00018 0.00000 0.00009 -0.00001 83 3PY 0.00000 0.00000 0.00003 0.00000 -0.00004 84 3PZ -0.00007 0.00002 0.00000 0.00014 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00006 -0.00002 0.00000 0.00000 0.00006 92 2S 0.00069 -0.00051 0.00000 0.00000 0.00017 93 8 H 1S -0.00051 0.00255 0.00002 0.00003 0.00388 94 2S -0.00071 0.00263 0.00000 0.00001 0.00086 95 9 H 1S 0.00002 0.00001 0.00000 0.00000 0.00009 96 2S -0.00019 0.00025 0.00000 0.00000 0.00039 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00001 -0.00001 0.00000 0.00000 -0.00001 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00000 -0.00001 -0.00003 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00001 0.00000 0.00000 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00003 -0.00003 -0.00001 0.00001 -0.00001 113 3PX -0.00001 0.00001 0.00000 0.00000 -0.00003 114 3PY 0.00003 -0.00006 0.00001 0.00000 0.00001 115 3PZ 0.00000 0.00001 0.00000 0.00001 0.00001 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00001 0.00000 0.00001 0.00000 154 2PX 0.00000 0.00003 0.00000 0.00001 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00005 0.00000 0.00005 0.00000 157 3S -0.00006 0.00012 0.00000 0.00006 0.00000 158 3PX -0.00004 0.00013 0.00000 0.00001 -0.00001 159 3PY 0.00000 0.00000 0.00002 0.00000 -0.00004 160 3PZ -0.00008 0.00017 0.00000 0.00013 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00001 0.00001 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 181 3PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05401 32 2S -0.01372 0.32541 33 2PX 0.00000 0.00000 0.33893 34 2PY 0.00000 0.00000 0.00000 0.42653 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.40321 36 3S -0.03117 0.21191 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.13288 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07769 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.07430 40 4XX -0.00086 -0.01125 0.00000 0.00000 0.00000 41 4YY -0.00138 -0.00113 0.00000 0.00000 0.00000 42 4ZZ -0.00149 0.00043 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00021 -0.00001 -0.00024 -0.00110 47 2S -0.00018 0.00513 0.00013 0.00492 0.02095 48 2PX -0.00001 0.00014 0.00348 0.00010 0.00043 49 2PY -0.00025 0.00464 0.00007 -0.00068 0.01443 50 2PZ -0.00122 0.02437 0.00044 0.01766 0.05342 51 3S -0.00042 0.00704 -0.00006 0.00405 0.02769 52 3PX -0.00001 0.00009 0.00436 0.00006 0.00015 53 3PY -0.00057 0.00562 -0.00007 -0.00178 0.00830 54 3PZ -0.00148 0.01735 0.00021 0.01128 0.01598 55 4XX 0.00000 -0.00032 0.00001 -0.00010 -0.00068 56 4YY 0.00001 -0.00022 0.00000 -0.00009 -0.00026 57 4ZZ -0.00010 0.00209 0.00005 0.00149 0.00077 58 4XY 0.00000 0.00001 0.00020 0.00000 0.00002 59 4XZ 0.00000 0.00003 0.00111 0.00002 0.00005 60 4YZ -0.00006 0.00101 0.00002 0.00001 0.00187 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00004 -0.00009 0.00000 -0.00013 63 2PX 0.00000 -0.00006 0.00001 0.00000 -0.00021 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.00016 -0.00006 -0.00001 -0.00029 66 3S 0.00006 -0.00085 -0.00206 -0.00001 -0.00163 67 3PX 0.00006 -0.00091 -0.00001 0.00003 -0.00248 68 3PY 0.00000 0.00005 0.00011 -0.00001 0.00008 69 3PZ 0.00014 -0.00171 0.00055 -0.00007 -0.00122 70 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00002 0.00003 0.00000 0.00006 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00001 0.00002 0.00000 0.00006 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 78 2PX 0.00000 0.00000 -0.00002 -0.00001 0.00000 79 2PY 0.00000 0.00000 0.00001 0.00000 -0.00002 80 2PZ 0.00000 0.00000 -0.00004 -0.00001 0.00000 81 3S 0.00001 -0.00030 -0.00103 -0.00010 -0.00041 82 3PX 0.00001 -0.00013 -0.00026 -0.00028 -0.00003 83 3PY 0.00001 -0.00024 0.00052 0.00005 -0.00059 84 3PZ 0.00000 -0.00008 -0.00044 -0.00002 -0.00017 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00013 0.00000 0.00045 0.00004 93 8 H 1S 0.00000 -0.00019 0.00000 -0.00062 -0.00014 94 2S 0.00021 -0.00271 -0.00001 -0.00808 -0.00250 95 9 H 1S -0.00206 0.03214 0.00036 0.03121 0.06616 96 2S -0.00147 0.01443 0.00023 0.01924 0.04287 97 10 H 1S 0.00000 -0.00012 0.00000 -0.00037 -0.00018 98 2S 0.00012 -0.00190 -0.00002 -0.00509 -0.00233 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00012 0.00011 0.00002 0.00035 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00001 0.00014 -0.00005 0.00003 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00004 0.00000 -0.00001 105 14 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 106 2S 0.00001 -0.00025 0.00005 0.00001 -0.00040 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00004 -0.00004 0.00000 -0.00017 109 2PX 0.00000 -0.00005 -0.00001 0.00000 -0.00020 110 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 111 2PZ 0.00000 -0.00017 0.00002 -0.00001 -0.00041 112 3S 0.00006 -0.00044 -0.00102 0.00000 -0.00141 113 3PX 0.00004 -0.00097 -0.00004 0.00002 -0.00280 114 3PY 0.00000 0.00005 0.00004 -0.00002 0.00013 115 3PZ 0.00016 -0.00128 0.00003 -0.00005 -0.00057 116 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00002 0.00002 0.00000 0.00010 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00001 0.00001 0.00000 0.00003 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 -0.00004 -0.00011 0.00000 -0.00011 128 3PX 0.00000 -0.00012 -0.00017 0.00000 -0.00017 129 3PY 0.00000 -0.00001 -0.00003 0.00000 -0.00002 130 3PZ 0.00000 -0.00006 -0.00009 0.00000 0.00002 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 -0.00001 -0.00024 0.00000 0.00002 143 3PX 0.00000 0.00000 0.00070 0.00001 0.00002 144 3PY 0.00000 0.00001 0.00001 0.00000 0.00001 145 3PZ 0.00000 -0.00003 -0.00038 0.00001 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 -0.00001 0.00000 -0.00001 154 2PX 0.00000 0.00000 -0.00001 -0.00001 -0.00001 155 2PY 0.00000 0.00000 0.00001 0.00001 -0.00002 156 2PZ 0.00000 -0.00001 -0.00004 -0.00001 -0.00001 157 3S 0.00001 -0.00036 -0.00050 -0.00005 -0.00081 158 3PX 0.00001 -0.00005 -0.00002 -0.00026 0.00002 159 3PY 0.00001 -0.00025 0.00030 0.00005 -0.00056 160 3PZ 0.00000 -0.00023 -0.00035 0.00000 -0.00054 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00011 0.00003 0.00002 0.00040 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 -0.00004 0.00071 -0.00003 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00001 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00002 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 -0.00001 -0.00001 0.00000 181 3PX 0.00000 0.00000 0.00000 -0.00001 0.00001 182 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.26067 37 3PX 0.00000 0.16356 38 3PY 0.00000 0.00000 0.05538 39 3PZ 0.00000 0.00000 0.00000 0.05078 40 4XX -0.00740 0.00000 0.00000 0.00000 0.00091 41 4YY -0.00149 0.00000 0.00000 0.00000 0.00004 42 4ZZ 0.00156 0.00000 0.00000 0.00000 0.00003 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00091 -0.00001 -0.00032 0.00013 0.00000 47 2S 0.00096 0.00014 0.00241 0.01071 -0.00015 48 2PX -0.00013 0.00201 0.00012 -0.00006 0.00000 49 2PY 0.00839 0.00005 0.00031 0.00629 -0.00008 50 2PZ 0.02064 0.00011 0.01294 0.01255 -0.00042 51 3S -0.02336 0.00006 0.00242 0.00602 -0.00041 52 3PX -0.00021 0.00314 0.00009 -0.00010 -0.00001 53 3PY 0.00374 -0.00004 -0.00099 0.00218 -0.00017 54 3PZ 0.01533 -0.00005 0.00955 0.00242 -0.00037 55 4XX -0.00044 -0.00002 -0.00046 -0.00073 0.00001 56 4YY -0.00143 0.00000 -0.00020 -0.00065 0.00000 57 4ZZ 0.00323 0.00005 0.00096 0.00070 -0.00004 58 4XY 0.00000 0.00013 0.00000 0.00000 0.00000 59 4XZ 0.00001 0.00110 0.00000 0.00001 0.00000 60 4YZ 0.00043 0.00000 -0.00004 0.00019 -0.00002 61 5 C 1S 0.00005 0.00010 0.00000 0.00011 0.00000 62 2S -0.00043 -0.00166 -0.00006 -0.00114 0.00000 63 2PX 0.00016 -0.00029 -0.00009 -0.00013 0.00000 64 2PY -0.00002 0.00003 0.00006 -0.00005 0.00000 65 2PZ -0.00170 -0.00116 -0.00018 -0.00212 0.00001 66 3S 0.00186 -0.00883 -0.00024 -0.00139 0.00007 67 3PX 0.00145 -0.00023 -0.00013 -0.00043 0.00002 68 3PY 0.00009 0.00028 0.00044 0.00001 0.00000 69 3PZ -0.00248 -0.00032 -0.00030 -0.00166 0.00013 70 4XX -0.00007 -0.00006 -0.00001 -0.00015 0.00000 71 4YY -0.00007 -0.00010 0.00000 -0.00009 0.00000 72 4ZZ 0.00024 0.00029 0.00002 0.00036 0.00000 73 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 74 4XZ 0.00007 0.00004 0.00000 0.00014 0.00000 75 4YZ 0.00000 0.00000 -0.00003 0.00000 0.00000 76 6 C 1S 0.00001 0.00004 0.00000 0.00001 0.00000 77 2S -0.00032 -0.00082 -0.00019 -0.00024 0.00000 78 2PX -0.00065 -0.00038 -0.00037 -0.00063 0.00000 79 2PY -0.00025 0.00021 0.00006 -0.00045 0.00000 80 2PZ -0.00035 -0.00116 -0.00058 -0.00002 0.00000 81 3S -0.00325 -0.00537 -0.00120 -0.00133 0.00002 82 3PX -0.00239 -0.00034 -0.00113 -0.00124 0.00001 83 3PY -0.00143 0.00191 -0.00001 -0.00146 0.00001 84 3PZ -0.00097 -0.00176 -0.00099 -0.00015 0.00001 85 4XX -0.00002 -0.00002 -0.00005 0.00000 0.00000 86 4YY 0.00002 -0.00004 0.00003 -0.00002 0.00000 87 4ZZ 0.00003 0.00012 0.00002 0.00004 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 89 4XZ -0.00002 0.00000 -0.00001 -0.00001 0.00000 90 4YZ -0.00001 0.00002 0.00001 -0.00002 0.00000 91 7 H 1S 0.00016 0.00000 0.00036 0.00000 0.00000 92 2S 0.00175 0.00000 0.00338 -0.00001 0.00000 93 8 H 1S -0.00327 0.00001 -0.00370 -0.00026 0.00000 94 2S -0.01078 0.00001 -0.01358 -0.00215 0.00011 95 9 H 1S 0.04396 0.00013 0.01312 0.02926 -0.00071 96 2S 0.03312 0.00012 0.00975 0.02795 -0.00075 97 10 H 1S -0.00403 -0.00001 0.00011 -0.00190 0.00000 98 2S -0.01416 -0.00006 -0.00186 -0.00537 0.00004 99 11 H 1S 0.00006 0.00002 0.00003 0.00016 0.00000 100 2S 0.00106 0.00090 0.00031 0.00208 -0.00001 101 12 H 1S 0.00006 -0.00003 -0.00002 0.00008 0.00000 102 2S 0.00072 0.00104 -0.00027 0.00050 0.00000 103 13 H 1S 0.00000 0.00002 0.00001 0.00000 0.00000 104 2S 0.00014 0.00052 0.00021 0.00003 0.00000 105 14 H 1S -0.00029 -0.00045 -0.00003 -0.00037 0.00000 106 2S -0.00196 0.00107 -0.00003 -0.00186 0.00002 107 15 C 1S 0.00002 0.00005 0.00000 0.00008 0.00000 108 2S -0.00011 -0.00104 -0.00006 -0.00114 0.00000 109 2PX -0.00037 -0.00003 -0.00005 -0.00118 0.00000 110 2PY -0.00005 0.00002 0.00017 -0.00008 0.00000 111 2PZ -0.00209 -0.00075 -0.00021 -0.00332 0.00000 112 3S 0.00273 -0.00459 -0.00021 -0.00167 0.00002 113 3PX 0.00087 0.00066 -0.00008 -0.00159 0.00001 114 3PY 0.00010 0.00012 0.00078 0.00010 0.00000 115 3PZ -0.00287 -0.00091 -0.00025 -0.00184 0.00002 116 4XX -0.00012 -0.00005 -0.00001 -0.00027 0.00000 117 4YY -0.00010 -0.00006 0.00000 -0.00017 0.00000 118 4ZZ 0.00040 0.00025 0.00002 0.00071 0.00000 119 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 120 4XZ -0.00006 0.00000 0.00000 -0.00004 0.00000 121 4YZ 0.00000 0.00000 -0.00004 0.00001 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00001 0.00000 123 2S -0.00008 -0.00004 0.00000 -0.00013 0.00000 124 2PX 0.00019 -0.00004 -0.00004 0.00022 0.00000 125 2PY 0.00002 -0.00003 0.00002 0.00003 0.00000 126 2PZ 0.00034 0.00017 -0.00003 0.00031 0.00000 127 3S -0.00080 -0.00072 0.00000 -0.00119 0.00000 128 3PX 0.00178 0.00000 -0.00020 0.00139 0.00001 129 3PY 0.00010 -0.00036 0.00015 0.00008 0.00000 130 3PZ 0.00261 0.00117 -0.00015 0.00138 0.00000 131 4XX 0.00001 0.00000 -0.00001 0.00001 0.00000 132 4YY 0.00001 -0.00003 0.00000 0.00001 0.00000 133 4ZZ 0.00002 0.00004 0.00001 0.00003 0.00000 134 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 135 4XZ 0.00001 0.00003 0.00000 0.00000 0.00000 136 4YZ 0.00001 0.00000 0.00000 0.00001 0.00000 137 17 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 138 2S 0.00004 -0.00026 0.00000 0.00003 0.00000 139 2PX 0.00008 -0.00019 -0.00002 0.00006 0.00000 140 2PY 0.00003 0.00002 -0.00001 0.00003 0.00000 141 2PZ -0.00004 -0.00018 0.00000 -0.00001 0.00000 142 3S 0.00023 -0.00196 -0.00001 0.00014 0.00000 143 3PX 0.00058 0.00315 0.00000 0.00037 0.00000 144 3PY 0.00019 0.00010 0.00003 0.00010 0.00000 145 3PZ 0.00005 -0.00161 0.00003 -0.00001 0.00001 146 4XX 0.00001 0.00005 0.00000 0.00001 0.00000 147 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 148 4ZZ -0.00001 -0.00002 0.00000 -0.00001 0.00000 149 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00001 0.00002 0.00000 0.00002 0.00000 153 2S -0.00034 -0.00059 -0.00024 -0.00050 0.00000 154 2PX -0.00026 -0.00003 -0.00025 -0.00038 0.00000 155 2PY -0.00036 0.00019 0.00007 -0.00056 0.00000 156 2PZ -0.00050 -0.00098 -0.00072 -0.00039 0.00000 157 3S -0.00327 -0.00256 -0.00119 -0.00320 0.00001 158 3PX -0.00104 0.00051 -0.00097 -0.00069 0.00000 159 3PY -0.00200 0.00116 -0.00002 -0.00156 0.00001 160 3PZ -0.00107 -0.00154 -0.00083 -0.00074 0.00001 161 4XX -0.00001 0.00000 -0.00004 0.00000 0.00000 162 4YY 0.00001 -0.00003 0.00003 -0.00003 0.00000 163 4ZZ 0.00003 0.00008 0.00000 0.00007 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ -0.00001 0.00000 -0.00001 -0.00001 0.00000 166 4YZ -0.00001 0.00002 0.00001 -0.00002 0.00000 167 19 H 1S 0.00008 0.00001 0.00003 0.00023 0.00000 168 2S 0.00138 0.00043 0.00029 0.00297 0.00000 169 20 H 1S -0.00010 -0.00034 0.00000 -0.00001 0.00000 170 2S -0.00158 0.00294 -0.00009 -0.00007 0.00002 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00003 0.00029 0.00001 0.00003 0.00000 173 22 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 174 2S 0.00015 0.00027 0.00018 0.00022 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00001 0.00000 0.00000 0.00002 0.00000 177 2PX 0.00000 -0.00001 -0.00002 0.00002 0.00000 178 2PY 0.00000 -0.00001 -0.00002 0.00000 0.00000 179 2PZ -0.00002 -0.00002 -0.00001 -0.00001 0.00000 180 3S 0.00005 -0.00014 -0.00006 0.00012 0.00000 181 3PX -0.00009 -0.00002 -0.00019 0.00008 0.00000 182 3PY 0.00008 -0.00032 -0.00012 0.00005 0.00000 183 3PZ -0.00017 0.00001 -0.00008 -0.00003 0.00000 184 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 185 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00087 42 4ZZ -0.00017 0.00126 43 4XY 0.00000 0.00000 0.00068 44 4XZ 0.00000 0.00000 0.00000 0.00030 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00167 46 4 C 1S 0.00000 -0.00008 0.00000 0.00000 -0.00006 47 2S -0.00024 0.00180 0.00001 0.00002 0.00096 48 2PX 0.00000 0.00004 0.00022 0.00100 0.00002 49 2PY -0.00010 0.00148 0.00000 0.00002 0.00001 50 2PZ -0.00058 0.00034 0.00002 0.00003 0.00180 51 3S -0.00047 0.00247 0.00000 0.00000 0.00062 52 3PX 0.00000 0.00002 0.00013 0.00052 0.00000 53 3PY -0.00043 0.00082 0.00000 0.00000 0.00009 54 3PZ -0.00084 0.00023 0.00001 0.00001 0.00027 55 4XX 0.00000 0.00000 0.00000 0.00000 -0.00003 56 4YY 0.00002 -0.00013 0.00000 0.00000 0.00000 57 4ZZ -0.00007 0.00009 0.00000 0.00000 -0.00006 58 4XY 0.00000 0.00000 0.00000 0.00003 0.00000 59 4XZ 0.00000 0.00000 -0.00006 -0.00005 0.00000 60 4YZ 0.00000 -0.00006 0.00000 0.00000 0.00001 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00001 0.00000 63 2PX 0.00000 0.00003 0.00000 0.00003 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00002 0.00000 0.00004 0.00000 66 3S -0.00007 0.00004 0.00001 0.00010 0.00000 67 3PX -0.00005 0.00018 0.00000 0.00009 -0.00001 68 3PY 0.00000 0.00000 0.00003 0.00000 -0.00004 69 3PZ -0.00007 0.00002 0.00000 0.00014 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00003 -0.00003 -0.00002 0.00001 -0.00001 82 3PX 0.00000 0.00000 0.00000 0.00000 -0.00002 83 3PY 0.00003 -0.00005 0.00001 -0.00001 0.00000 84 3PZ -0.00001 0.00000 0.00001 0.00000 -0.00001 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00001 -0.00001 0.00000 0.00000 -0.00001 93 8 H 1S 0.00002 0.00001 0.00000 0.00000 0.00009 94 2S -0.00019 0.00025 0.00000 0.00000 0.00039 95 9 H 1S -0.00051 0.00256 0.00002 0.00003 0.00388 96 2S -0.00071 0.00263 0.00000 0.00001 0.00086 97 10 H 1S 0.00006 -0.00002 0.00000 0.00000 0.00006 98 2S 0.00069 -0.00051 0.00000 0.00000 0.00017 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00001 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 0.00000 -0.00001 -0.00003 0.00000 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00001 0.00000 0.00001 0.00000 109 2PX 0.00000 0.00003 0.00000 0.00001 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00005 0.00000 0.00005 0.00000 112 3S -0.00006 0.00012 0.00000 0.00006 0.00000 113 3PX -0.00004 0.00013 0.00000 0.00001 -0.00001 114 3PY 0.00000 0.00000 0.00002 0.00000 -0.00004 115 3PZ -0.00008 0.00017 0.00000 0.00013 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 128 3PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00003 -0.00003 -0.00001 0.00001 -0.00001 158 3PX -0.00001 0.00001 0.00000 0.00000 -0.00003 159 3PY 0.00003 -0.00006 0.00001 0.00000 0.00001 160 3PZ 0.00000 0.00001 0.00000 0.00001 0.00001 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00001 0.00001 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05297 47 2S -0.01121 0.30955 48 2PX 0.00000 0.00000 0.38625 49 2PY 0.00000 0.00000 0.00000 0.41093 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.38916 51 3S -0.04033 0.24198 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.09288 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.09169 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.09591 55 4XX -0.00108 -0.00526 0.00000 0.00000 0.00000 56 4YY -0.00138 0.00068 0.00000 0.00000 0.00000 57 4ZZ -0.00110 -0.00461 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00011 -0.00073 -0.00012 -0.00019 62 2S -0.00013 0.00313 0.01492 0.00237 0.00424 63 2PX -0.00072 0.01612 0.03451 0.00738 0.01316 64 2PY -0.00010 0.00226 0.00790 -0.00065 0.00211 65 2PZ -0.00019 0.00421 0.01343 0.00200 -0.00012 66 3S 0.00085 -0.00009 0.02605 0.00557 0.00574 67 3PX -0.00051 0.01228 0.01374 0.00465 0.00862 68 3PY -0.00014 0.00104 0.00563 0.00063 0.00152 69 3PZ -0.00010 0.00265 0.01015 0.00112 -0.00208 70 4XX -0.00004 0.00109 -0.00020 0.00059 0.00118 71 4YY 0.00000 -0.00016 -0.00034 -0.00001 -0.00009 72 4ZZ 0.00000 -0.00012 -0.00013 0.00002 -0.00012 73 4XY -0.00002 0.00046 0.00067 0.00013 0.00030 74 4XZ -0.00003 0.00072 0.00111 0.00027 -0.00003 75 4YZ -0.00001 0.00012 0.00030 0.00004 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00002 -0.00004 -0.00009 -0.00002 78 2PX 0.00000 -0.00005 -0.00003 -0.00006 -0.00002 79 2PY 0.00000 -0.00011 -0.00018 -0.00028 -0.00004 80 2PZ 0.00000 -0.00001 -0.00001 -0.00001 0.00000 81 3S -0.00001 -0.00088 -0.00011 -0.00362 -0.00032 82 3PX 0.00000 -0.00076 -0.00016 -0.00068 -0.00035 83 3PY 0.00006 -0.00184 -0.00213 -0.00406 -0.00036 84 3PZ 0.00000 -0.00017 -0.00016 -0.00012 -0.00004 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00001 0.00001 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00001 0.00002 0.00002 0.00001 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00003 0.00000 0.00008 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00010 0.00000 0.00017 0.00034 95 9 H 1S 0.00000 -0.00010 0.00000 0.00000 -0.00048 96 2S 0.00015 -0.00208 -0.00005 0.00000 -0.00879 97 10 H 1S -0.00181 0.02868 0.00002 0.09905 0.00009 98 2S -0.00123 0.01170 0.00001 0.06337 0.00010 99 11 H 1S 0.00000 -0.00012 -0.00017 0.00000 -0.00031 100 2S 0.00013 -0.00230 -0.00219 -0.00002 -0.00563 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00009 0.00015 0.00014 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00008 0.00006 0.00014 0.00013 105 14 H 1S 0.00000 -0.00013 -0.00047 0.00000 0.00000 106 2S 0.00012 -0.00220 -0.00737 0.00000 0.00006 107 15 C 1S 0.00000 -0.00014 -0.00068 -0.00013 -0.00033 108 2S -0.00015 0.00373 0.01500 0.00263 0.00774 109 2PX -0.00057 0.01179 0.01889 0.00670 0.01836 110 2PY -0.00012 0.00262 0.00775 -0.00075 0.00384 111 2PZ -0.00039 0.00799 0.02103 0.00368 0.00376 112 3S 0.00079 0.00407 0.01666 0.00504 0.00745 113 3PX 0.00008 0.00357 0.00220 0.00367 0.01181 114 3PY -0.00019 0.00122 0.00478 0.00092 0.00280 115 3PZ -0.00018 0.00645 0.01032 0.00190 -0.00149 116 4XX -0.00003 0.00083 -0.00066 0.00042 0.00134 117 4YY 0.00000 -0.00021 -0.00033 -0.00001 -0.00018 118 4ZZ 0.00000 -0.00007 0.00013 0.00008 -0.00043 119 4XY -0.00002 0.00039 0.00044 0.00012 0.00044 120 4XZ -0.00006 0.00115 0.00148 0.00048 0.00020 121 4YZ -0.00001 0.00019 0.00031 0.00008 0.00004 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 124 2PX 0.00000 -0.00003 -0.00020 0.00000 -0.00001 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 127 3S 0.00001 -0.00043 -0.00200 0.00001 0.00007 128 3PX 0.00005 -0.00152 -0.00522 -0.00004 -0.00015 129 3PY 0.00000 -0.00004 -0.00006 -0.00004 -0.00001 130 3PZ 0.00001 -0.00023 -0.00077 -0.00002 0.00031 131 4XX 0.00000 0.00001 0.00008 0.00000 0.00001 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00004 0.00017 0.00002 0.00000 143 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 144 3PY 0.00000 -0.00001 0.00009 0.00000 0.00000 145 3PZ 0.00000 0.00001 0.00003 0.00000 0.00003 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00003 -0.00005 -0.00010 -0.00003 154 2PX 0.00000 -0.00003 0.00000 -0.00004 -0.00002 155 2PY 0.00000 -0.00013 -0.00017 -0.00031 -0.00008 156 2PZ 0.00000 -0.00002 -0.00003 -0.00003 -0.00001 157 3S -0.00001 -0.00119 -0.00018 -0.00351 -0.00020 158 3PX 0.00000 -0.00025 0.00005 -0.00028 -0.00044 159 3PY 0.00007 -0.00204 -0.00119 -0.00385 -0.00054 160 3PZ -0.00001 -0.00033 0.00012 -0.00007 -0.00007 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00001 0.00001 0.00002 0.00001 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 167 19 H 1S 0.00000 -0.00015 -0.00017 0.00000 -0.00046 168 2S 0.00021 -0.00293 -0.00266 -0.00002 -0.00757 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00003 0.00007 0.00001 -0.00003 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00009 0.00009 0.00016 0.00018 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00001 0.00002 0.00002 0.00000 182 3PY 0.00000 0.00001 0.00000 0.00002 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.38163 52 3PX 0.00000 0.07566 53 3PY 0.00000 0.00000 0.08385 54 3PZ 0.00000 0.00000 0.00000 0.08323 55 4XX -0.00487 0.00000 0.00000 0.00000 0.00139 56 4YY 0.00229 0.00000 0.00000 0.00000 -0.00021 57 4ZZ -0.00415 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00011 -0.00085 -0.00028 -0.00016 -0.00005 62 2S 0.00171 0.01067 0.00247 0.00252 0.00116 63 2PX 0.01476 0.01003 0.00194 0.00712 -0.00043 64 2PY 0.00097 0.00580 -0.00111 0.00147 0.00061 65 2PZ 0.00464 0.00900 0.00093 -0.00133 0.00105 66 3S -0.02238 0.01887 0.00289 0.00113 0.00231 67 3PX 0.00107 0.00056 0.00016 0.00486 -0.00013 68 3PY -0.00094 0.00490 0.00000 0.00117 0.00051 69 3PZ -0.00084 0.00827 -0.00001 -0.00056 0.00086 70 4XX 0.00178 0.00007 0.00042 0.00084 0.00009 71 4YY -0.00030 -0.00051 -0.00029 -0.00014 -0.00004 72 4ZZ -0.00059 -0.00017 -0.00002 -0.00039 -0.00004 73 4XY 0.00019 0.00010 0.00026 0.00009 -0.00004 74 4XZ 0.00035 0.00014 0.00003 0.00007 -0.00008 75 4YZ 0.00005 0.00011 0.00007 0.00001 0.00002 76 6 C 1S 0.00001 0.00003 0.00006 0.00001 0.00000 77 2S -0.00020 -0.00060 -0.00092 -0.00019 0.00000 78 2PX 0.00019 -0.00026 0.00163 -0.00046 0.00000 79 2PY -0.00063 -0.00214 -0.00083 -0.00054 -0.00001 80 2PZ 0.00004 -0.00042 0.00047 -0.00010 0.00000 81 3S -0.00237 -0.00061 -0.00770 -0.00116 -0.00007 82 3PX -0.00003 -0.00003 0.00167 -0.00120 0.00000 83 3PY -0.00207 -0.00462 -0.00357 -0.00075 -0.00020 84 3PZ -0.00003 -0.00083 0.00040 -0.00056 0.00000 85 4XX 0.00000 0.00001 0.00008 0.00001 0.00000 86 4YY 0.00002 -0.00003 0.00003 -0.00002 0.00000 87 4ZZ -0.00002 0.00004 -0.00008 0.00001 0.00000 88 4XY 0.00003 0.00005 0.00003 0.00004 0.00000 89 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 90 4YZ 0.00002 0.00005 0.00001 -0.00001 0.00000 91 7 H 1S 0.00000 0.00000 -0.00005 0.00000 0.00000 92 2S 0.00025 0.00000 -0.00016 0.00000 0.00000 93 8 H 1S 0.00007 0.00000 0.00004 0.00020 0.00000 94 2S 0.00116 0.00001 0.00094 0.00243 0.00000 95 9 H 1S -0.00250 0.00000 -0.00001 -0.00399 0.00000 96 2S -0.00934 -0.00004 -0.00001 -0.01569 0.00020 97 10 H 1S 0.04008 -0.00002 0.05161 0.00000 -0.00102 98 2S 0.02191 0.00000 0.04830 0.00011 -0.00251 99 11 H 1S -0.00198 -0.00198 0.00001 -0.00129 -0.00001 100 2S -0.00854 -0.00474 -0.00007 -0.00758 -0.00031 101 12 H 1S 0.00000 0.00010 -0.00008 0.00001 0.00000 102 2S 0.00020 0.00088 -0.00001 0.00006 0.00000 103 13 H 1S 0.00000 0.00011 -0.00010 0.00001 0.00000 104 2S -0.00001 0.00071 -0.00042 0.00046 0.00001 105 14 H 1S -0.00121 -0.00252 0.00010 -0.00005 0.00011 106 2S -0.00228 -0.01042 0.00026 0.00007 0.00071 107 15 C 1S 0.00033 -0.00041 -0.00008 -0.00057 -0.00003 108 2S 0.00179 0.00996 0.00170 0.00677 0.00073 109 2PX 0.01511 0.00396 0.00429 0.01059 -0.00018 110 2PY 0.00292 0.00511 -0.00082 0.00399 0.00038 111 2PZ 0.01534 0.01220 0.00336 -0.00269 0.00093 112 3S -0.01269 0.00673 0.00127 0.00431 0.00128 113 3PX -0.00874 -0.00148 0.00027 0.00650 0.00046 114 3PY 0.00207 0.00447 -0.00078 0.00323 0.00025 115 3PZ 0.00909 0.00686 0.00139 -0.00342 0.00069 116 4XX 0.00339 -0.00050 0.00071 0.00168 0.00005 117 4YY -0.00069 -0.00035 -0.00027 -0.00055 -0.00004 118 4ZZ -0.00171 0.00013 -0.00038 -0.00081 -0.00004 119 4XY 0.00019 0.00003 0.00024 0.00015 -0.00002 120 4XZ 0.00115 0.00014 0.00027 -0.00007 -0.00007 121 4YZ 0.00014 0.00013 0.00007 0.00000 0.00001 122 16 O 1S -0.00001 -0.00003 -0.00001 0.00001 0.00000 123 2S 0.00031 0.00031 0.00010 -0.00007 0.00000 124 2PX -0.00308 -0.00291 -0.00023 -0.00031 0.00002 125 2PY -0.00006 0.00012 -0.00030 -0.00003 0.00000 126 2PZ -0.00088 -0.00023 -0.00007 0.00065 0.00000 127 3S -0.00017 -0.00030 0.00038 -0.00035 0.00006 128 3PX -0.01746 -0.01020 -0.00093 -0.00109 0.00062 129 3PY -0.00031 0.00039 -0.00137 -0.00010 -0.00001 130 3PZ -0.00467 -0.00120 -0.00027 0.00401 0.00004 131 4XX -0.00009 0.00036 0.00000 0.00001 0.00001 132 4YY 0.00012 -0.00014 0.00000 0.00003 0.00000 133 4ZZ -0.00002 -0.00006 0.00000 -0.00001 0.00000 134 4XY 0.00002 0.00003 -0.00007 0.00000 0.00000 135 4XZ -0.00001 0.00002 0.00000 0.00001 0.00000 136 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00002 0.00002 -0.00004 -0.00001 0.00000 139 2PX 0.00013 0.00000 -0.00002 -0.00003 0.00000 140 2PY -0.00002 -0.00002 -0.00003 0.00000 0.00000 141 2PZ 0.00000 0.00001 -0.00001 0.00001 0.00000 142 3S 0.00029 0.00056 -0.00008 -0.00005 0.00000 143 3PX -0.00023 -0.00015 -0.00041 -0.00006 0.00000 144 3PY -0.00052 0.00027 0.00000 0.00001 -0.00001 145 3PZ 0.00010 0.00009 0.00003 0.00031 0.00000 146 4XX -0.00005 -0.00004 -0.00004 0.00000 0.00000 147 4YY -0.00001 0.00001 0.00000 0.00000 0.00000 148 4ZZ 0.00002 0.00001 0.00002 0.00000 0.00000 149 4XY -0.00001 -0.00002 -0.00001 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00002 0.00003 0.00004 0.00003 0.00000 153 2S -0.00064 -0.00077 -0.00096 -0.00049 0.00000 154 2PX 0.00017 -0.00007 0.00082 -0.00022 0.00000 155 2PY -0.00188 -0.00152 -0.00062 -0.00172 -0.00001 156 2PZ -0.00046 -0.00079 0.00046 0.00003 0.00000 157 3S -0.00333 0.00012 -0.00546 -0.00107 -0.00006 158 3PX -0.00019 -0.00005 0.00022 -0.00106 -0.00004 159 3PY -0.00566 -0.00161 -0.00259 -0.00266 -0.00013 160 3PZ -0.00162 -0.00067 0.00016 -0.00035 0.00002 161 4XX 0.00003 0.00003 0.00015 0.00004 0.00000 162 4YY -0.00002 -0.00004 -0.00001 -0.00006 0.00000 163 4ZZ -0.00001 0.00004 -0.00012 0.00001 0.00000 164 4XY 0.00004 0.00002 0.00008 0.00004 0.00000 165 4XZ 0.00001 0.00000 0.00004 0.00000 0.00000 166 4YZ 0.00007 0.00008 0.00006 -0.00001 0.00000 167 19 H 1S -0.00516 -0.00169 -0.00020 -0.00321 0.00000 168 2S -0.02131 -0.00521 -0.00049 -0.01411 -0.00016 169 20 H 1S 0.00007 -0.00001 0.00006 -0.00003 0.00000 170 2S 0.00185 0.00020 0.00093 -0.00050 -0.00001 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S -0.00021 -0.00012 -0.00008 -0.00001 0.00000 173 22 H 1S 0.00007 0.00010 -0.00007 0.00009 0.00000 174 2S 0.00067 0.00078 -0.00036 0.00106 0.00001 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S -0.00002 0.00000 -0.00001 0.00000 0.00000 177 2PX -0.00001 0.00002 -0.00005 0.00001 0.00000 178 2PY 0.00000 0.00005 0.00002 0.00001 0.00000 179 2PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 180 3S -0.00035 -0.00011 -0.00010 -0.00009 0.00000 181 3PX 0.00006 0.00019 -0.00026 0.00003 0.00000 182 3PY -0.00002 0.00042 0.00018 0.00006 0.00000 183 3PZ -0.00005 0.00000 -0.00012 0.00012 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 187 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00185 57 4ZZ -0.00024 0.00140 58 4XY 0.00000 0.00000 0.00063 59 4XZ 0.00000 0.00000 0.00000 0.00119 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00074 61 5 C 1S 0.00000 0.00000 -0.00002 -0.00004 -0.00001 62 2S -0.00021 -0.00015 0.00043 0.00080 0.00013 63 2PX -0.00022 -0.00017 0.00070 0.00116 0.00035 64 2PY -0.00001 0.00005 0.00014 0.00031 0.00003 65 2PZ -0.00008 -0.00012 0.00030 -0.00003 0.00001 66 3S -0.00118 -0.00021 0.00028 0.00063 0.00008 67 3PX -0.00056 -0.00002 0.00012 0.00020 0.00010 68 3PY -0.00020 -0.00005 0.00019 0.00013 0.00003 69 3PZ -0.00017 -0.00040 0.00010 0.00009 -0.00001 70 4XX -0.00005 -0.00005 -0.00003 -0.00006 0.00002 71 4YY 0.00002 -0.00001 0.00000 -0.00001 0.00000 72 4ZZ -0.00001 0.00002 -0.00002 0.00000 0.00000 73 4XY 0.00000 -0.00002 -0.00001 0.00002 0.00000 74 4XZ 0.00000 0.00000 0.00003 0.00001 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00001 0.00000 0.00001 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00004 0.00000 0.00004 0.00000 0.00001 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00030 -0.00007 0.00005 0.00002 0.00001 82 3PX 0.00003 -0.00002 0.00001 0.00001 0.00000 83 3PY 0.00049 -0.00012 0.00014 -0.00004 0.00004 84 3PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00002 0.00001 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00004 0.00000 0.00000 0.00000 96 2S -0.00021 0.00020 0.00000 0.00000 0.00000 97 10 H 1S 0.00771 -0.00110 0.00001 0.00000 0.00002 98 2S 0.00690 -0.00276 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00005 0.00000 0.00005 0.00000 100 2S -0.00011 0.00070 -0.00001 0.00011 -0.00001 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00001 -0.00001 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00001 0.00000 0.00000 -0.00001 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00015 -0.00013 -0.00002 -0.00003 0.00000 107 15 C 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00001 108 2S -0.00020 0.00006 0.00040 0.00121 0.00023 109 2PX -0.00038 -0.00006 0.00038 0.00107 0.00042 110 2PY -0.00001 0.00017 0.00010 0.00052 0.00006 111 2PZ -0.00009 -0.00036 0.00052 0.00015 0.00010 112 3S -0.00096 0.00030 0.00023 0.00074 0.00011 113 3PX -0.00087 0.00017 0.00002 0.00010 0.00013 114 3PY -0.00018 0.00005 0.00012 0.00016 0.00004 115 3PZ -0.00022 -0.00048 0.00012 -0.00002 -0.00001 116 4XX -0.00002 -0.00007 -0.00003 -0.00005 0.00002 117 4YY 0.00002 -0.00002 0.00000 -0.00001 0.00000 118 4ZZ -0.00002 0.00003 -0.00002 0.00000 -0.00001 119 4XY 0.00000 -0.00002 0.00000 0.00002 0.00000 120 4XZ -0.00001 0.00000 0.00005 0.00004 0.00001 121 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 -0.00001 0.00000 -0.00001 0.00000 128 3PX -0.00005 -0.00003 -0.00002 -0.00003 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00001 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00005 -0.00001 0.00003 0.00000 0.00002 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00029 -0.00006 0.00004 0.00001 0.00003 158 3PX 0.00002 0.00003 0.00000 0.00000 0.00000 159 3PY 0.00046 -0.00015 0.00009 -0.00003 0.00006 160 3PZ -0.00001 0.00000 0.00002 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00007 0.00000 0.00003 0.00000 168 2S -0.00017 0.00076 -0.00001 -0.00002 -0.00002 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S -0.00002 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05162 62 2S -0.01180 0.30577 63 2PX 0.00000 0.00000 0.39274 64 2PY 0.00000 0.00000 0.00000 0.38064 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.40358 66 3S -0.03506 0.23531 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.10895 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.10050 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.10240 70 4XX -0.00132 -0.00186 0.00000 0.00000 0.00000 71 4YY -0.00122 -0.00374 0.00000 0.00000 0.00000 72 4ZZ -0.00139 -0.00045 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00014 0.00000 -0.00106 0.00000 77 2S -0.00014 0.00373 0.00000 0.02281 0.00000 78 2PX 0.00000 0.00000 0.00064 0.00000 0.00000 79 2PY -0.00106 0.02281 0.00000 0.07778 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00034 81 3S 0.00021 0.00370 0.00000 0.02794 0.00000 82 3PX 0.00000 0.00000 -0.00100 0.00000 0.00000 83 3PY -0.00137 0.01944 0.00000 0.03485 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00022 85 4XX 0.00000 -0.00021 0.00000 -0.00064 0.00000 86 4YY -0.00011 0.00256 0.00000 0.00260 0.00000 87 4ZZ 0.00000 -0.00025 0.00000 -0.00060 0.00000 88 4XY 0.00000 0.00000 0.00107 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00111 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00006 0.00004 0.00029 0.00001 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00007 0.00012 0.00002 0.00020 97 10 H 1S 0.00000 -0.00010 -0.00015 -0.00024 -0.00005 98 2S 0.00011 -0.00167 -0.00241 -0.00375 -0.00072 99 11 H 1S -0.00167 0.02732 0.00017 0.01172 0.08557 100 2S -0.00050 0.00892 0.00015 0.00713 0.05674 101 12 H 1S 0.00000 -0.00011 -0.00010 -0.00032 -0.00004 102 2S 0.00012 -0.00201 -0.00104 -0.00456 -0.00076 103 13 H 1S 0.00000 -0.00013 0.00000 -0.00033 -0.00012 104 2S 0.00013 -0.00226 0.00003 -0.00485 -0.00159 105 14 H 1S -0.00174 0.02877 0.06123 0.01187 0.02510 106 2S -0.00075 0.01243 0.03924 0.00702 0.01575 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00005 -0.00026 0.00000 0.00000 109 2PX 0.00000 -0.00016 -0.00043 0.00000 -0.00001 110 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 111 2PZ 0.00000 0.00000 -0.00003 0.00000 -0.00002 112 3S 0.00007 -0.00124 -0.00380 0.00000 -0.00020 113 3PX 0.00009 -0.00044 0.00007 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 115 3PZ 0.00000 -0.00004 -0.00029 0.00000 -0.00006 116 4XX 0.00000 0.00003 0.00018 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00001 0.00000 0.00000 128 3PX 0.00000 0.00001 0.00005 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 154 2PX 0.00000 -0.00001 -0.00003 -0.00001 0.00000 155 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00001 -0.00025 -0.00061 -0.00021 0.00006 158 3PX 0.00002 -0.00059 -0.00073 -0.00020 0.00004 159 3PY 0.00000 -0.00007 -0.00048 -0.00001 0.00000 160 3PZ 0.00000 -0.00001 -0.00003 -0.00005 -0.00012 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 168 2S 0.00000 -0.00015 -0.00021 0.00004 0.00015 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00003 0.00004 -0.00005 -0.00003 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3S 0.32721 67 3PX 0.00000 0.09913 68 3PY 0.00000 0.00000 0.08829 69 3PZ 0.00000 0.00000 0.00000 0.08414 70 4XX -0.00085 0.00000 0.00000 0.00000 0.00126 71 4YY -0.00286 0.00000 0.00000 0.00000 -0.00010 72 4ZZ -0.00026 0.00000 0.00000 0.00000 -0.00013 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00021 0.00000 -0.00137 0.00000 0.00000 77 2S 0.00370 0.00000 0.01944 0.00000 -0.00021 78 2PX 0.00000 -0.00100 0.00000 0.00000 0.00000 79 2PY 0.02794 0.00000 0.03485 0.00000 -0.00064 80 2PZ 0.00000 0.00000 0.00000 -0.00022 0.00000 81 3S -0.00226 0.00000 0.01737 0.00000 -0.00102 82 3PX 0.00000 -0.00353 0.00000 0.00000 0.00000 83 3PY 0.01737 0.00000 0.01562 0.00000 -0.00161 84 3PZ 0.00000 0.00000 0.00000 -0.00108 0.00000 85 4XX -0.00102 0.00000 -0.00161 0.00000 0.00001 86 4YY 0.00387 0.00000 0.00192 0.00000 -0.00002 87 4ZZ -0.00118 0.00000 -0.00119 0.00000 0.00000 88 4XY 0.00000 0.00077 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00070 0.00000 91 7 H 1S 0.00009 0.00001 0.00025 0.00000 0.00000 92 2S 0.00142 0.00025 0.00284 0.00003 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00002 -0.00006 0.00004 -0.00006 0.00000 95 9 H 1S 0.00004 0.00010 0.00001 0.00000 0.00000 96 2S 0.00067 0.00101 0.00016 0.00064 0.00001 97 10 H 1S -0.00341 -0.00191 -0.00067 -0.00056 -0.00001 98 2S -0.01039 -0.00556 -0.00389 -0.00162 -0.00032 99 11 H 1S 0.03240 0.00012 0.00744 0.05373 -0.00095 100 2S 0.00322 0.00017 0.00654 0.05371 -0.00273 101 12 H 1S -0.00151 -0.00106 -0.00244 -0.00016 0.00000 102 2S -0.00588 -0.00254 -0.00716 -0.00116 0.00001 103 13 H 1S -0.00213 -0.00001 -0.00234 -0.00101 0.00000 104 2S -0.00771 0.00002 -0.00733 -0.00330 0.00020 105 14 H 1S 0.03122 0.04125 0.00817 0.01468 0.00251 106 2S 0.00176 0.04230 0.00723 0.01413 0.00307 107 15 C 1S 0.00010 0.00028 0.00000 0.00001 0.00000 108 2S -0.00182 -0.00398 0.00000 -0.00003 0.00003 109 2PX -0.00196 -0.00278 0.00000 0.00012 0.00013 110 2PY 0.00000 0.00000 -0.00019 0.00000 0.00000 111 2PZ -0.00006 -0.00037 0.00000 -0.00060 0.00001 112 3S -0.00577 -0.01110 0.00000 -0.00045 0.00037 113 3PX 0.00022 0.00144 0.00000 -0.00012 0.00049 114 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 115 3PZ -0.00010 -0.00062 0.00000 -0.00058 0.00003 116 4XX 0.00015 0.00065 0.00000 0.00000 0.00000 117 4YY -0.00002 -0.00005 0.00000 0.00000 0.00000 118 4ZZ 0.00000 -0.00008 0.00000 -0.00001 0.00000 119 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 120 4XZ -0.00002 -0.00004 0.00000 -0.00006 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00001 0.00000 0.00000 0.00000 124 2PX 0.00003 0.00009 0.00000 0.00001 0.00000 125 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 126 2PZ 0.00000 -0.00001 0.00000 0.00001 0.00000 127 3S 0.00017 0.00052 0.00002 0.00000 0.00000 128 3PX 0.00058 0.00135 0.00006 0.00008 0.00000 129 3PY -0.00004 -0.00006 0.00000 0.00000 0.00000 130 3PZ -0.00005 -0.00012 0.00000 0.00014 0.00000 131 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00004 -0.00005 0.00001 0.00000 0.00000 143 3PX 0.00002 0.00004 0.00001 0.00001 0.00000 144 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 145 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00001 0.00001 0.00001 0.00000 0.00000 153 2S -0.00021 -0.00014 -0.00006 0.00000 0.00000 154 2PX -0.00094 -0.00074 -0.00036 0.00002 0.00000 155 2PY 0.00003 -0.00014 -0.00006 0.00003 0.00000 156 2PZ -0.00005 -0.00003 0.00000 -0.00004 0.00000 157 3S -0.00182 -0.00146 -0.00106 0.00018 -0.00004 158 3PX -0.00313 -0.00157 -0.00061 0.00006 0.00000 159 3PY 0.00042 -0.00037 -0.00021 0.00004 -0.00004 160 3PZ -0.00015 -0.00009 -0.00010 -0.00035 0.00000 161 4XX -0.00001 0.00000 -0.00002 0.00000 0.00000 162 4YY 0.00001 -0.00003 0.00002 0.00000 0.00000 163 4ZZ 0.00002 0.00003 -0.00001 0.00000 0.00000 164 4XY -0.00001 -0.00001 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S -0.00021 0.00004 -0.00006 -0.00048 0.00000 168 2S 0.00055 0.00166 0.00006 -0.00117 -0.00009 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S -0.00002 -0.00004 0.00000 -0.00002 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00001 0.00000 0.00000 0.00000 173 22 H 1S 0.00004 0.00003 -0.00002 -0.00002 0.00000 174 2S 0.00070 0.00032 -0.00041 -0.00016 0.00001 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00004 0.00004 0.00003 0.00000 0.00000 182 3PY 0.00003 0.00007 0.00001 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 4YY 0.00125 72 4ZZ -0.00013 0.00143 73 4XY 0.00000 0.00000 0.00086 74 4XZ 0.00000 0.00000 0.00000 0.00088 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00089 76 6 C 1S -0.00011 0.00000 0.00000 0.00000 0.00000 77 2S 0.00256 -0.00025 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00107 0.00000 0.00000 79 2PY 0.00260 -0.00060 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00111 81 3S 0.00387 -0.00118 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.00077 0.00000 0.00000 83 3PY 0.00192 -0.00119 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00070 85 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 86 4YY -0.00002 -0.00001 0.00000 0.00000 0.00000 87 4ZZ -0.00001 0.00001 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 -0.00012 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00015 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 -0.00002 0.00000 -0.00001 0.00000 97 10 H 1S 0.00004 0.00000 0.00004 0.00000 0.00001 98 2S 0.00061 -0.00010 0.00012 -0.00002 0.00004 99 11 H 1S -0.00089 0.00567 0.00001 0.00004 0.00198 100 2S -0.00148 0.00562 0.00000 0.00002 0.00044 101 12 H 1S 0.00002 0.00000 0.00004 0.00000 0.00002 102 2S -0.00009 0.00017 0.00021 -0.00002 0.00010 103 13 H 1S 0.00002 0.00000 0.00000 0.00000 0.00006 104 2S -0.00015 0.00001 0.00000 0.00000 0.00030 105 14 H 1S -0.00082 -0.00045 0.00149 0.00255 0.00053 106 2S -0.00133 -0.00096 0.00030 0.00053 0.00013 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 -0.00001 0.00000 0.00001 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00005 -0.00006 0.00000 0.00002 0.00000 113 3PX -0.00014 -0.00010 0.00000 0.00002 0.00000 114 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 115 3PZ -0.00001 0.00000 0.00000 -0.00003 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00001 0.00002 -0.00002 0.00000 0.00000 158 3PX -0.00001 0.00002 0.00001 0.00000 0.00000 159 3PY 0.00002 -0.00001 0.00001 0.00000 0.00000 160 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00007 0.00000 -0.00001 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05162 77 2S -0.01180 0.30577 78 2PX 0.00000 0.00000 0.39274 79 2PY 0.00000 0.00000 0.00000 0.38064 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.40359 81 3S -0.03506 0.23531 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.10895 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.10050 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.10240 85 4XX -0.00132 -0.00186 0.00000 0.00000 0.00000 86 4YY -0.00122 -0.00374 0.00000 0.00000 0.00000 87 4ZZ -0.00139 -0.00045 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00010 -0.00015 -0.00024 -0.00005 92 2S 0.00011 -0.00167 -0.00241 -0.00375 -0.00072 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00007 0.00012 0.00002 0.00020 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00006 0.00004 0.00029 0.00001 99 11 H 1S 0.00000 -0.00013 0.00000 -0.00033 -0.00012 100 2S 0.00013 -0.00226 0.00003 -0.00485 -0.00159 101 12 H 1S -0.00174 0.02877 0.06123 0.01188 0.02510 102 2S -0.00075 0.01243 0.03924 0.00703 0.01575 103 13 H 1S -0.00167 0.02732 0.00017 0.01171 0.08558 104 2S -0.00050 0.00892 0.00015 0.00712 0.05675 105 14 H 1S 0.00000 -0.00011 -0.00010 -0.00032 -0.00004 106 2S 0.00012 -0.00201 -0.00104 -0.00456 -0.00076 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 109 2PX 0.00000 -0.00001 -0.00003 -0.00001 0.00000 110 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00001 -0.00025 -0.00061 -0.00021 0.00006 113 3PX 0.00002 -0.00059 -0.00073 -0.00020 0.00004 114 3PY 0.00000 -0.00007 -0.00048 -0.00001 0.00000 115 3PZ 0.00000 -0.00001 -0.00003 -0.00005 -0.00012 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00005 -0.00026 0.00000 0.00000 154 2PX 0.00000 -0.00016 -0.00043 0.00000 -0.00001 155 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 156 2PZ 0.00000 0.00000 -0.00003 0.00000 -0.00002 157 3S 0.00007 -0.00124 -0.00380 0.00000 -0.00020 158 3PX 0.00009 -0.00044 0.00007 0.00000 0.00000 159 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 160 3PZ 0.00000 -0.00004 -0.00029 0.00000 -0.00006 161 4XX 0.00000 0.00003 0.00018 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00003 0.00004 -0.00005 -0.00003 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 174 2S 0.00000 -0.00015 -0.00021 0.00004 0.00015 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00001 0.00000 0.00000 181 3PX 0.00000 0.00001 0.00005 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 3S 0.32721 82 3PX 0.00000 0.09913 83 3PY 0.00000 0.00000 0.08829 84 3PZ 0.00000 0.00000 0.00000 0.08414 85 4XX -0.00085 0.00000 0.00000 0.00000 0.00126 86 4YY -0.00286 0.00000 0.00000 0.00000 -0.00010 87 4ZZ -0.00026 0.00000 0.00000 0.00000 -0.00013 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00341 -0.00191 -0.00067 -0.00056 -0.00001 92 2S -0.01039 -0.00556 -0.00389 -0.00161 -0.00032 93 8 H 1S 0.00004 0.00010 0.00001 0.00000 0.00000 94 2S 0.00067 0.00101 0.00016 0.00064 0.00001 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00002 -0.00006 0.00004 -0.00006 0.00000 97 10 H 1S 0.00009 0.00001 0.00025 0.00000 0.00000 98 2S 0.00142 0.00025 0.00284 0.00003 0.00000 99 11 H 1S -0.00213 -0.00001 -0.00234 -0.00101 0.00000 100 2S -0.00771 0.00002 -0.00733 -0.00329 0.00020 101 12 H 1S 0.03122 0.04125 0.00817 0.01468 0.00251 102 2S 0.00176 0.04230 0.00724 0.01412 0.00307 103 13 H 1S 0.03240 0.00012 0.00743 0.05374 -0.00095 104 2S 0.00322 0.00017 0.00653 0.05372 -0.00273 105 14 H 1S -0.00151 -0.00106 -0.00244 -0.00017 0.00000 106 2S -0.00588 -0.00254 -0.00716 -0.00116 0.00001 107 15 C 1S 0.00001 0.00001 0.00001 0.00000 0.00000 108 2S -0.00021 -0.00014 -0.00006 0.00000 0.00000 109 2PX -0.00094 -0.00074 -0.00036 0.00002 0.00000 110 2PY 0.00003 -0.00014 -0.00006 0.00003 0.00000 111 2PZ -0.00005 -0.00003 0.00000 -0.00004 0.00000 112 3S -0.00182 -0.00146 -0.00106 0.00018 -0.00004 113 3PX -0.00313 -0.00157 -0.00061 0.00006 0.00000 114 3PY 0.00042 -0.00037 -0.00021 0.00004 -0.00004 115 3PZ -0.00015 -0.00009 -0.00010 -0.00035 0.00000 116 4XX -0.00001 0.00000 -0.00002 0.00000 0.00000 117 4YY 0.00001 -0.00003 0.00002 0.00000 0.00000 118 4ZZ 0.00002 0.00003 -0.00001 0.00000 0.00000 119 4XY -0.00001 -0.00001 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00004 0.00004 0.00003 0.00000 0.00000 129 3PY 0.00003 0.00007 0.00001 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S -0.00004 -0.00005 0.00001 0.00000 0.00000 143 3PX 0.00002 0.00004 0.00001 0.00001 0.00000 144 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 145 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00010 0.00028 0.00000 0.00001 0.00000 153 2S -0.00182 -0.00398 0.00000 -0.00003 0.00003 154 2PX -0.00196 -0.00278 0.00000 0.00012 0.00013 155 2PY 0.00000 0.00000 -0.00019 0.00000 0.00000 156 2PZ -0.00006 -0.00037 0.00000 -0.00060 0.00001 157 3S -0.00577 -0.01110 0.00000 -0.00045 0.00037 158 3PX 0.00022 0.00144 0.00000 -0.00012 0.00049 159 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 160 3PZ -0.00010 -0.00062 0.00000 -0.00058 0.00003 161 4XX 0.00015 0.00065 0.00000 0.00000 0.00000 162 4YY -0.00002 -0.00005 0.00000 0.00000 0.00000 163 4ZZ 0.00000 -0.00008 0.00000 -0.00001 0.00000 164 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 165 4XZ -0.00002 -0.00004 0.00000 -0.00006 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00004 0.00003 -0.00002 -0.00002 0.00000 168 2S 0.00070 0.00032 -0.00041 -0.00016 0.00001 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S -0.00002 -0.00004 0.00000 -0.00002 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00001 0.00000 0.00000 0.00000 173 22 H 1S -0.00021 0.00004 -0.00006 -0.00048 0.00000 174 2S 0.00055 0.00166 0.00006 -0.00117 -0.00009 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00001 0.00000 0.00000 0.00000 177 2PX 0.00003 0.00009 0.00000 0.00001 0.00000 178 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 179 2PZ 0.00000 -0.00001 0.00000 0.00001 0.00000 180 3S 0.00017 0.00052 0.00002 0.00000 0.00000 181 3PX 0.00058 0.00135 0.00006 0.00008 0.00000 182 3PY -0.00004 -0.00006 0.00000 0.00000 0.00000 183 3PZ -0.00005 -0.00012 0.00000 0.00014 0.00000 184 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 4YY 0.00125 87 4ZZ -0.00013 0.00143 88 4XY 0.00000 0.00000 0.00086 89 4XZ 0.00000 0.00000 0.00000 0.00088 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00089 91 7 H 1S 0.00004 0.00000 0.00004 0.00000 0.00001 92 2S 0.00061 -0.00010 0.00012 -0.00002 0.00004 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 -0.00002 0.00000 -0.00001 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 99 11 H 1S 0.00002 0.00000 0.00000 0.00000 0.00006 100 2S -0.00015 0.00001 0.00000 0.00000 0.00030 101 12 H 1S -0.00082 -0.00045 0.00149 0.00255 0.00053 102 2S -0.00133 -0.00096 0.00031 0.00053 0.00013 103 13 H 1S -0.00089 0.00567 0.00001 0.00004 0.00198 104 2S -0.00148 0.00562 0.00000 0.00002 0.00044 105 14 H 1S 0.00002 0.00000 0.00004 0.00000 0.00002 106 2S -0.00009 0.00017 0.00021 -0.00002 0.00010 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00001 0.00002 -0.00002 0.00000 0.00000 113 3PX -0.00001 0.00002 0.00001 0.00000 0.00000 114 3PY 0.00002 -0.00001 0.00001 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00000 0.00000 0.00000 154 2PX 0.00000 -0.00001 0.00000 0.00001 0.00000 155 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S -0.00005 -0.00006 0.00000 0.00002 0.00000 158 3PX -0.00014 -0.00010 0.00000 0.00002 0.00000 159 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 160 3PZ -0.00001 0.00000 0.00000 -0.00003 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 0.00000 0.00000 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00000 0.00007 0.00000 -0.00001 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 0.00000 0.00000 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21796 92 2S 0.11434 0.16020 93 8 H 1S -0.00001 -0.00074 0.21556 94 2S -0.00084 -0.00407 0.11156 0.15352 95 9 H 1S 0.00000 0.00000 -0.00001 -0.00081 0.21556 96 2S 0.00000 -0.00013 -0.00081 -0.00512 0.11156 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 98 2S 0.00000 0.00000 0.00000 -0.00013 -0.00074 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00015 0.00000 0.00002 0.00000 101 12 H 1S -0.00001 -0.00037 0.00000 0.00002 0.00000 102 2S -0.00046 -0.00173 0.00003 0.00046 0.00000 103 13 H 1S 0.00000 -0.00028 0.00000 0.00000 0.00000 104 2S -0.00032 -0.00125 0.00000 -0.00017 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 -0.00013 0.00000 -0.00001 0.00003 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00008 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00037 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00002 0.00000 -0.00001 0.00000 112 3S 0.00009 0.00155 0.00000 0.00002 0.00003 113 3PX 0.00000 0.00006 0.00000 -0.00006 0.00008 114 3PY 0.00023 0.00307 0.00000 0.00004 0.00002 115 3PZ -0.00001 0.00000 0.00001 0.00006 -0.00002 116 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00001 0.00000 -0.00001 0.00000 128 3PX 0.00000 -0.00004 0.00000 -0.00001 0.00000 129 3PY 0.00000 -0.00004 0.00000 -0.00001 0.00000 130 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 139 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 -0.00017 0.00000 0.00000 0.00000 143 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 144 3PY 0.00000 -0.00001 0.00000 -0.00002 0.00000 145 3PZ 0.00000 -0.00001 -0.00001 -0.00006 -0.00001 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00014 0.00000 0.00000 0.00000 153 2S -0.00011 -0.00217 0.00000 0.00009 0.00000 154 2PX -0.00019 -0.00215 0.00000 0.00007 0.00000 155 2PY -0.00026 -0.00467 0.00000 0.00002 0.00000 156 2PZ -0.00006 -0.00099 0.00000 0.00026 0.00000 157 3S -0.00272 -0.01047 0.00003 0.00046 0.00000 158 3PX -0.00225 -0.00540 0.00008 0.00076 0.00000 159 3PY -0.00025 -0.00347 0.00002 0.00017 0.00000 160 3PZ -0.00060 -0.00221 -0.00002 0.00040 0.00001 161 4XX -0.00001 -0.00026 0.00000 0.00001 0.00000 162 4YY 0.00005 0.00079 0.00000 0.00000 0.00000 163 4ZZ -0.00001 -0.00021 0.00000 -0.00003 0.00000 164 4XY 0.00004 0.00007 0.00000 0.00000 0.00000 165 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 166 4YZ 0.00003 0.00009 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00000 -0.00019 0.00000 0.00002 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 170 2S 0.00000 0.00009 0.00002 0.00028 0.00002 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S -0.00001 -0.00061 0.00000 0.00000 0.00000 174 2S -0.00055 -0.00277 0.00000 -0.00017 0.00000 175 23 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 176 2S 0.00000 0.00014 0.00000 0.00000 0.00000 177 2PX 0.00000 -0.00025 0.00000 0.00001 0.00000 178 2PY 0.00000 0.00019 0.00000 0.00000 0.00000 179 2PZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 180 3S -0.00004 0.00114 0.00000 0.00013 0.00000 181 3PX -0.00017 -0.00162 0.00000 0.00014 0.00000 182 3PY -0.00002 0.00111 0.00000 -0.00001 0.00000 183 3PZ 0.00000 0.00004 0.00000 -0.00012 0.00000 184 4XX 0.00000 -0.00005 0.00000 0.00000 0.00000 185 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 2S 0.15352 97 10 H 1S -0.00084 0.21796 98 2S -0.00407 0.11434 0.16020 99 11 H 1S 0.00000 0.00000 -0.00028 0.21524 100 2S -0.00017 -0.00032 -0.00125 0.11416 0.16241 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00034 102 2S -0.00001 0.00000 -0.00013 0.00037 0.00357 103 13 H 1S 0.00000 0.00000 0.00000 -0.00003 -0.00142 104 2S 0.00002 0.00000 -0.00015 -0.00142 -0.00581 105 14 H 1S 0.00002 -0.00001 -0.00037 -0.00049 -0.00776 106 2S 0.00046 -0.00046 -0.00173 -0.00717 -0.02136 107 15 C 1S 0.00000 0.00000 0.00014 0.00000 0.00001 108 2S 0.00009 -0.00011 -0.00217 -0.00001 -0.00025 109 2PX 0.00007 -0.00019 -0.00215 -0.00002 -0.00076 110 2PY 0.00002 -0.00026 -0.00467 0.00000 0.00002 111 2PZ 0.00026 -0.00006 -0.00099 0.00000 0.00023 112 3S 0.00046 -0.00272 -0.01047 -0.00073 -0.00308 113 3PX 0.00076 -0.00225 -0.00540 -0.00014 -0.00045 114 3PY 0.00017 -0.00025 -0.00347 -0.00008 -0.00014 115 3PZ 0.00040 -0.00060 -0.00221 -0.00002 0.00025 116 4XX 0.00001 -0.00001 -0.00026 0.00000 -0.00010 117 4YY 0.00000 0.00005 0.00079 0.00000 0.00000 118 4ZZ -0.00003 -0.00001 -0.00021 0.00000 0.00006 119 4XY 0.00000 0.00004 0.00007 0.00000 -0.00001 120 4XZ 0.00000 0.00000 -0.00003 0.00000 0.00002 121 4YZ 0.00000 0.00003 0.00009 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 123 2S 0.00000 0.00000 0.00014 0.00000 0.00000 124 2PX 0.00001 0.00000 -0.00025 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00019 0.00000 0.00000 126 2PZ -0.00001 0.00000 -0.00001 0.00000 0.00000 127 3S 0.00013 -0.00004 0.00114 0.00000 0.00001 128 3PX 0.00014 -0.00017 -0.00162 0.00000 0.00009 129 3PY -0.00001 -0.00002 0.00111 0.00000 0.00000 130 3PZ -0.00012 0.00000 0.00004 0.00000 -0.00003 131 4XX 0.00000 0.00000 -0.00005 0.00000 0.00000 132 4YY 0.00000 0.00000 -0.00002 0.00000 0.00000 133 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 139 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 -0.00017 0.00000 0.00000 143 3PX 0.00001 0.00000 -0.00015 0.00000 -0.00001 144 3PY -0.00002 0.00000 -0.00001 0.00000 0.00000 145 3PZ -0.00006 0.00000 -0.00001 0.00000 -0.00001 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 0.00008 0.00000 0.00005 154 2PX 0.00000 0.00000 0.00002 0.00000 0.00011 155 2PY 0.00000 0.00000 0.00037 0.00000 -0.00006 156 2PZ -0.00001 0.00000 0.00002 0.00000 -0.00003 157 3S 0.00002 0.00009 0.00155 0.00009 0.00122 158 3PX -0.00006 0.00000 0.00006 0.00004 0.00080 159 3PY 0.00004 0.00023 0.00307 -0.00002 -0.00045 160 3PZ 0.00006 -0.00001 0.00000 -0.00004 -0.00028 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 162 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 -0.00001 -0.00061 0.00000 0.00061 168 2S -0.00017 -0.00055 -0.00277 0.00053 0.00540 169 20 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 170 2S 0.00028 0.00000 0.00009 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 174 2S 0.00002 0.00000 -0.00019 -0.00002 -0.00041 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S -0.00001 0.00000 0.00001 0.00000 0.00000 181 3PX -0.00001 0.00000 -0.00004 0.00000 0.00000 182 3PY -0.00001 0.00000 -0.00004 0.00000 0.00000 183 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 12 H 1S 0.21494 102 2S 0.11019 0.14807 103 13 H 1S -0.00049 -0.00717 0.21524 104 2S -0.00776 -0.02136 0.11416 0.16241 105 14 H 1S -0.00004 -0.00158 0.00000 0.00034 0.21494 106 2S -0.00158 -0.00666 0.00037 0.00357 0.11019 107 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00005 0.00000 109 2PX 0.00000 0.00001 0.00000 0.00011 0.00000 110 2PY 0.00000 0.00000 0.00000 -0.00006 0.00000 111 2PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 112 3S 0.00000 -0.00006 0.00009 0.00122 0.00010 113 3PX 0.00000 0.00016 0.00004 0.00080 0.00005 114 3PY 0.00001 0.00009 -0.00002 -0.00045 0.00002 115 3PZ 0.00000 0.00001 -0.00004 -0.00028 0.00003 116 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 117 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 3S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 153 2S 0.00000 0.00013 -0.00001 -0.00025 0.00000 154 2PX 0.00000 0.00033 -0.00002 -0.00076 0.00000 155 2PY 0.00000 0.00002 0.00000 0.00002 0.00000 156 2PZ 0.00000 0.00003 0.00000 0.00023 0.00000 157 3S 0.00010 0.00161 -0.00073 -0.00308 0.00000 158 3PX 0.00005 0.00102 -0.00014 -0.00045 0.00000 159 3PY 0.00002 0.00019 -0.00008 -0.00014 0.00001 160 3PZ 0.00003 0.00028 -0.00002 0.00025 0.00000 161 4XX 0.00000 -0.00002 0.00000 -0.00010 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00006 0.00000 164 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 165 4XZ 0.00000 0.00001 0.00000 0.00002 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 168 2S 0.00000 0.00002 -0.00002 -0.00041 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00061 0.00000 174 2S 0.00000 -0.00023 0.00053 0.00540 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 -0.00001 0.00000 0.00001 0.00000 181 3PX 0.00000 -0.00005 0.00000 0.00009 0.00000 182 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 2S 0.14807 107 15 C 1S 0.00000 2.05238 108 2S 0.00013 -0.01289 0.32791 109 2PX 0.00033 0.00000 0.00000 0.33702 110 2PY 0.00002 0.00000 0.00000 0.00000 0.41024 111 2PZ 0.00003 0.00000 0.00000 0.00000 0.00000 112 3S 0.00161 -0.03549 0.23324 0.00000 0.00000 113 3PX 0.00102 0.00000 0.00000 0.05991 0.00000 114 3PY 0.00019 0.00000 0.00000 0.00000 0.09375 115 3PZ 0.00028 0.00000 0.00000 0.00000 0.00000 116 4XX -0.00002 -0.00109 -0.00487 0.00000 0.00000 117 4YY 0.00000 -0.00115 -0.00452 0.00000 0.00000 118 4ZZ 0.00000 -0.00129 -0.00127 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S 0.00000 0.00000 -0.00005 -0.00053 -0.00003 123 2S 0.00000 -0.00001 0.00073 0.01023 0.00083 124 2PX 0.00000 -0.00024 0.01298 0.04075 0.00520 125 2PY 0.00000 -0.00003 0.00132 0.00504 -0.00023 126 2PZ 0.00000 -0.00003 0.00178 0.00739 0.00055 127 3S -0.00001 0.00072 -0.00596 0.01349 -0.00190 128 3PX -0.00005 -0.00260 0.02623 0.03801 0.00724 129 3PY 0.00000 -0.00047 0.00421 0.00893 -0.00322 130 3PZ 0.00000 -0.00028 0.00322 0.00690 0.00077 131 4XX 0.00000 -0.00017 0.00241 0.00074 0.00092 132 4YY 0.00000 0.00000 -0.00003 0.00052 0.00000 133 4ZZ 0.00000 0.00000 -0.00026 -0.00044 0.00013 134 4XY 0.00000 -0.00006 0.00073 0.00161 0.00046 135 4XZ 0.00000 -0.00006 0.00056 0.00056 0.00009 136 4YZ 0.00000 -0.00001 0.00009 0.00027 0.00010 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 -0.00011 -0.00026 -0.00018 139 2PX 0.00000 0.00000 -0.00038 -0.00067 -0.00019 140 2PY 0.00000 0.00000 -0.00003 -0.00042 0.00002 141 2PZ 0.00000 0.00000 -0.00012 -0.00025 -0.00011 142 3S 0.00000 0.00008 -0.00069 -0.00236 -0.00148 143 3PX 0.00000 0.00026 -0.00303 -0.00150 -0.00116 144 3PY 0.00000 0.00001 -0.00024 -0.00244 0.00001 145 3PZ 0.00000 0.00007 -0.00098 -0.00146 -0.00058 146 4XX 0.00000 0.00000 0.00005 0.00019 0.00000 147 4YY 0.00000 0.00000 -0.00001 -0.00007 0.00000 148 4ZZ 0.00000 0.00000 0.00000 0.00002 -0.00001 149 4XY 0.00000 0.00000 0.00001 0.00005 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00005 0.00000 151 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 152 18 C 1S 0.00000 0.00000 -0.00015 0.00000 -0.00108 153 2S 0.00000 -0.00015 0.00372 0.00000 0.02333 154 2PX 0.00001 0.00000 0.00000 0.00175 0.00000 155 2PY 0.00000 -0.00108 0.02333 0.00000 0.08383 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S -0.00006 0.00069 0.00241 0.00000 0.03031 158 3PX 0.00016 0.00000 0.00000 0.00355 0.00000 159 3PY 0.00009 -0.00050 0.01298 0.00000 0.03121 160 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00000 0.00000 -0.00029 0.00000 -0.00106 162 4YY 0.00000 -0.00012 0.00293 0.00000 0.00395 163 4ZZ 0.00000 0.00000 -0.00028 0.00000 -0.00069 164 4XY 0.00000 0.00000 0.00000 0.00074 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 -0.00183 0.03050 0.00032 0.01485 168 2S -0.00023 -0.00100 0.01208 -0.00025 0.00949 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 -0.00005 0.00007 0.00004 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00014 0.00062 0.00002 173 22 H 1S 0.00000 0.00000 -0.00013 0.00000 -0.00035 174 2S 0.00002 0.00014 -0.00213 0.00002 -0.00525 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 -0.00001 -0.00003 -0.00003 177 2PX 0.00000 0.00000 -0.00001 0.00001 -0.00013 178 2PY 0.00000 0.00000 -0.00008 -0.00008 -0.00025 179 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 180 3S 0.00000 -0.00001 -0.00016 -0.00096 0.00106 181 3PX 0.00000 0.00001 -0.00040 0.00009 -0.00207 182 3PY 0.00000 0.00008 -0.00234 -0.00129 -0.00413 183 3PZ 0.00000 0.00000 -0.00007 0.00007 -0.00055 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00003 185 4YY 0.00000 0.00000 -0.00001 -0.00001 -0.00005 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 187 4XY 0.00000 0.00000 0.00001 0.00001 0.00009 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00001 0.00002 111 112 113 114 115 111 2PZ 0.41199 112 3S 0.00000 0.33546 113 3PX 0.00000 0.00000 0.05702 114 3PY 0.00000 0.00000 0.00000 0.08169 115 3PZ 0.08640 0.00000 0.00000 0.00000 0.06335 116 4XX 0.00000 -0.00633 0.00000 0.00000 0.00000 117 4YY 0.00000 -0.00255 0.00000 0.00000 0.00000 118 4ZZ 0.00000 0.00099 0.00000 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S -0.00010 0.00146 0.00017 -0.00016 0.00024 123 2S 0.00192 -0.02191 -0.00377 0.00175 -0.00282 124 2PX 0.00870 0.01037 0.00384 0.00115 0.00448 125 2PY 0.00071 0.00272 0.00038 0.00522 0.00031 126 2PZ -0.00048 -0.00011 0.00938 0.00026 0.00198 127 3S 0.00350 -0.06800 -0.01179 0.00100 -0.00615 128 3PX 0.00944 0.01925 0.00153 0.00171 0.00640 129 3PY 0.00147 0.00740 0.00120 0.01162 0.00068 130 3PZ -0.00446 -0.00148 0.01561 0.00049 0.00438 131 4XX 0.00099 0.00264 -0.00021 0.00040 0.00053 132 4YY 0.00007 0.00059 0.00051 -0.00016 0.00016 133 4ZZ 0.00001 -0.00005 0.00016 0.00016 -0.00022 134 4XY 0.00038 0.00032 0.00006 0.00047 0.00007 135 4XZ 0.00034 0.00015 0.00005 0.00001 0.00036 136 4YZ 0.00000 0.00002 0.00012 0.00005 0.00003 137 17 C 1S 0.00000 0.00006 0.00012 0.00008 0.00002 138 2S -0.00007 -0.00069 -0.00123 -0.00133 0.00009 139 2PX -0.00024 -0.00343 -0.00213 -0.00041 -0.00096 140 2PY -0.00015 0.00058 -0.00272 -0.00066 -0.00048 141 2PZ -0.00001 -0.00112 -0.00187 -0.00016 0.00001 142 3S -0.00065 0.00055 -0.00164 -0.00340 -0.00008 143 3PX -0.00151 -0.00725 -0.00183 -0.00088 -0.00136 144 3PY -0.00098 0.00053 -0.00331 0.00012 -0.00074 145 3PZ 0.00000 -0.00292 -0.00028 -0.00054 0.00008 146 4XX 0.00007 0.00035 0.00026 0.00000 0.00044 147 4YY -0.00002 -0.00020 -0.00077 0.00008 -0.00014 148 4ZZ 0.00000 -0.00002 0.00070 -0.00006 -0.00007 149 4XY 0.00001 0.00005 -0.00013 -0.00005 0.00000 150 4XZ 0.00001 -0.00007 0.00006 0.00001 0.00000 151 4YZ 0.00000 0.00000 -0.00001 -0.00003 0.00000 152 18 C 1S 0.00000 0.00069 0.00000 -0.00050 0.00000 153 2S 0.00000 0.00241 0.00000 0.01298 0.00000 154 2PX 0.00000 0.00000 0.00355 0.00000 0.00000 155 2PY 0.00000 0.03031 0.00000 0.03121 0.00000 156 2PZ 0.00064 0.00000 0.00000 0.00000 0.00383 157 3S 0.00000 -0.02306 0.00000 0.00763 0.00000 158 3PX 0.00000 0.00000 0.00342 0.00000 0.00000 159 3PY 0.00000 0.00763 0.00000 0.00902 0.00000 160 3PZ 0.00383 0.00000 0.00000 0.00000 0.00712 161 4XX 0.00000 -0.00126 0.00000 -0.00248 0.00000 162 4YY 0.00000 0.00454 0.00000 0.00309 0.00000 163 4ZZ 0.00000 -0.00153 0.00000 -0.00127 0.00000 164 4XY 0.00000 0.00000 0.00035 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00111 0.00000 0.00000 0.00000 0.00051 167 19 H 1S 0.08479 0.03998 0.00103 0.00667 0.04256 168 2S 0.05441 0.01803 0.00061 0.00686 0.03891 169 20 H 1S 0.00000 0.00006 0.00051 -0.00007 -0.00022 170 2S 0.00007 -0.00073 0.00343 -0.00002 -0.00175 171 21 H 1S 0.00000 0.00014 0.00011 -0.00002 0.00007 172 2S 0.00004 0.00118 0.00036 0.00013 0.00048 173 22 H 1S -0.00010 -0.00339 -0.00001 -0.00262 -0.00020 174 2S -0.00146 -0.01081 0.00006 -0.00755 -0.00141 175 23 O 1S 0.00000 -0.00009 0.00003 -0.00010 0.00000 176 2S 0.00000 0.00151 -0.00037 0.00101 0.00011 177 2PX 0.00000 -0.00024 0.00018 -0.00158 0.00022 178 2PY -0.00001 -0.00346 0.00085 -0.00459 0.00015 179 2PZ 0.00000 -0.00014 0.00012 -0.00032 0.00009 180 3S -0.00033 0.00962 -0.00336 0.00913 -0.00044 181 3PX -0.00005 -0.00112 0.00031 -0.00489 0.00055 182 3PY -0.00019 -0.01538 0.00222 -0.01312 0.00046 183 3PZ -0.00010 -0.00063 0.00045 -0.00127 0.00029 184 4XX 0.00000 0.00001 0.00002 -0.00025 0.00005 185 4YY 0.00000 -0.00046 0.00007 -0.00057 0.00003 186 4ZZ 0.00000 -0.00007 0.00002 -0.00011 -0.00001 187 4XY 0.00000 -0.00001 0.00003 0.00006 0.00002 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00001 0.00002 0.00003 0.00001 116 117 118 119 120 116 4XX 0.00341 117 4YY -0.00030 0.00183 118 4ZZ -0.00046 -0.00012 0.00220 119 4XY 0.00000 0.00000 0.00000 0.00133 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00187 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 O 1S -0.00010 0.00000 0.00001 -0.00004 -0.00004 123 2S 0.00249 -0.00010 -0.00021 0.00075 0.00077 124 2PX 0.00152 -0.00050 -0.00007 0.00102 0.00299 125 2PY 0.00112 0.00014 -0.00001 0.00064 0.00024 126 2PZ 0.00286 -0.00010 0.00017 0.00024 0.00026 127 3S 0.00445 0.00027 -0.00138 0.00104 0.00073 128 3PX 0.00105 -0.00194 0.00058 0.00038 0.00152 129 3PY 0.00178 -0.00035 -0.00012 0.00134 0.00018 130 3PZ 0.00414 -0.00042 -0.00081 0.00009 0.00162 131 4XX 0.00000 -0.00006 0.00001 0.00005 0.00008 132 4YY 0.00012 -0.00003 0.00000 0.00003 0.00001 133 4ZZ -0.00011 0.00000 0.00002 0.00000 0.00001 134 4XY 0.00006 0.00001 -0.00003 -0.00002 0.00011 135 4XZ 0.00007 -0.00002 0.00000 0.00002 0.00000 136 4YZ 0.00008 0.00000 0.00000 -0.00001 0.00002 137 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00001 0.00001 0.00003 0.00000 139 2PX 0.00007 -0.00003 0.00003 0.00007 0.00004 140 2PY -0.00002 0.00000 0.00002 0.00001 0.00000 141 2PZ 0.00002 -0.00001 0.00001 0.00004 0.00001 142 3S -0.00016 -0.00013 0.00018 0.00011 -0.00006 143 3PX 0.00000 -0.00024 0.00039 0.00010 0.00008 144 3PY -0.00035 0.00003 0.00019 -0.00005 -0.00002 145 3PZ 0.00020 -0.00010 -0.00001 0.00006 -0.00001 146 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 147 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 148 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 150 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 -0.00012 0.00000 0.00000 0.00000 153 2S -0.00029 0.00293 -0.00028 0.00000 0.00000 154 2PX 0.00000 0.00000 0.00000 0.00074 0.00000 155 2PY -0.00106 0.00395 -0.00069 0.00000 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S -0.00126 0.00454 -0.00153 0.00000 0.00000 158 3PX 0.00000 0.00000 0.00000 0.00035 0.00000 159 3PY -0.00248 0.00309 -0.00127 0.00000 0.00000 160 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00001 -0.00003 0.00000 0.00000 0.00000 162 4YY -0.00003 0.00002 -0.00003 0.00000 0.00000 163 4ZZ 0.00000 -0.00003 0.00002 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 -0.00004 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S -0.00151 -0.00094 0.00627 0.00003 0.00014 168 2S -0.00416 -0.00156 0.00681 0.00000 0.00005 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00009 0.00000 -0.00011 -0.00001 -0.00009 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S -0.00005 0.00000 0.00001 -0.00001 0.00002 173 22 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 174 2S 0.00023 -0.00028 0.00011 0.00000 0.00000 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 178 2PY 0.00000 0.00001 0.00000 0.00001 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S -0.00008 0.00010 0.00004 -0.00004 0.00000 181 3PX 0.00000 0.00004 0.00003 0.00013 -0.00001 182 3PY -0.00012 0.00014 0.00004 0.00012 -0.00001 183 3PZ 0.00001 0.00001 -0.00001 0.00001 0.00002 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 4YZ 0.00102 122 16 O 1S -0.00001 2.07571 123 2S 0.00011 -0.04133 0.49751 124 2PX 0.00024 0.00000 0.00000 0.59360 125 2PY 0.00010 0.00000 0.00000 0.00000 0.66304 126 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 127 3S 0.00018 -0.04166 0.45674 0.00000 0.00000 128 3PX 0.00013 0.00000 0.00000 0.17783 0.00000 129 3PY 0.00022 0.00000 0.00000 0.00000 0.21460 130 3PZ 0.00006 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00002 -0.00055 -0.00029 0.00000 0.00000 132 4YY 0.00000 -0.00042 -0.00473 0.00000 0.00000 133 4ZZ 0.00000 -0.00041 -0.00506 0.00000 0.00000 134 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 0.00000 -0.00001 -0.00005 -0.00024 138 2S 0.00001 -0.00002 0.00037 0.00266 0.01333 139 2PX 0.00002 -0.00015 0.00295 0.00006 0.01261 140 2PY 0.00000 -0.00046 0.00892 0.01071 0.02410 141 2PZ 0.00000 -0.00011 0.00213 0.00209 0.00992 142 3S 0.00003 0.00105 -0.01596 0.00186 0.01019 143 3PX 0.00003 0.00011 -0.00134 -0.00069 0.00453 144 3PY -0.00002 -0.00018 0.00075 0.00431 0.00037 145 3PZ 0.00000 0.00004 -0.00050 0.00185 0.00351 146 4XX 0.00000 0.00001 -0.00033 0.00000 0.00015 147 4YY 0.00000 -0.00009 0.00210 0.00161 -0.00055 148 4ZZ 0.00000 0.00001 -0.00022 0.00015 -0.00004 149 4XY 0.00000 -0.00005 0.00109 -0.00009 0.00257 150 4XZ 0.00000 -0.00001 0.00022 0.00001 0.00095 151 4YZ 0.00000 -0.00005 0.00113 0.00133 0.00234 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 -0.00001 -0.00001 -0.00008 154 2PX 0.00000 0.00000 -0.00003 0.00001 -0.00008 155 2PY 0.00000 0.00000 -0.00003 -0.00013 -0.00025 156 2PZ 0.00111 0.00000 0.00000 0.00000 -0.00001 157 3S 0.00000 -0.00009 0.00151 -0.00024 -0.00346 158 3PX 0.00000 0.00003 -0.00037 0.00018 0.00085 159 3PY 0.00000 -0.00010 0.00101 -0.00158 -0.00459 160 3PZ 0.00051 0.00000 0.00011 0.00022 0.00015 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00001 0.00001 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ -0.00013 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00212 0.00000 -0.00007 -0.00001 0.00000 168 2S 0.00043 0.00014 -0.00200 0.00010 -0.00001 169 20 H 1S 0.00000 0.00000 -0.00004 0.00001 -0.00003 170 2S 0.00000 0.00002 -0.00027 0.00070 -0.00097 171 21 H 1S 0.00000 0.00000 -0.00007 -0.00021 -0.00004 172 2S 0.00000 0.00008 -0.00143 -0.00449 -0.00122 173 22 H 1S 0.00005 0.00000 0.00000 0.00000 0.00000 174 2S 0.00027 0.00000 0.00003 0.00007 0.00015 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 -0.00001 0.00000 -0.00010 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00000 -0.00002 0.00040 0.00000 -0.00123 181 3PX 0.00003 0.00000 0.00000 -0.00018 0.00000 182 3PY 0.00002 0.00003 -0.00077 0.00000 -0.00636 183 3PZ -0.00002 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00000 0.00000 0.00000 0.00002 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 2PZ 0.77393 127 3S 0.00000 0.77606 128 3PX 0.00000 0.00000 0.22231 129 3PY 0.00000 0.00000 0.00000 0.27956 130 3PZ 0.26391 0.00000 0.00000 0.00000 0.36457 131 4XX 0.00000 -0.00132 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.01321 0.00000 0.00000 0.00000 133 4ZZ 0.00000 -0.00727 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S -0.00005 0.00085 -0.00030 -0.00315 -0.00034 138 2S 0.00241 -0.01462 0.00290 0.03110 0.00342 139 2PX 0.00215 0.00370 -0.00311 0.01636 0.00150 140 2PY 0.01000 0.00832 0.00918 0.01949 0.01151 141 2PZ -0.00035 0.00244 0.00122 0.01318 -0.00496 142 3S 0.00128 -0.06155 0.00160 0.02324 0.00061 143 3PX 0.00176 -0.00389 -0.00121 0.00681 0.00253 144 3PY 0.00585 -0.00257 0.00444 0.00000 0.00933 145 3PZ 0.00315 -0.00282 0.00269 0.00544 0.00855 146 4XX 0.00035 -0.00186 -0.00104 0.00064 0.00132 147 4YY 0.00169 0.00645 0.00193 -0.00104 0.00255 148 4ZZ 0.00013 -0.00143 0.00084 0.00001 -0.00133 149 4XY 0.00141 0.00075 0.00046 0.00100 0.00092 150 4XZ 0.00000 0.00009 -0.00004 0.00059 0.00021 151 4YZ -0.00002 0.00093 0.00085 0.00096 0.00104 152 18 C 1S 0.00000 -0.00001 0.00001 0.00008 0.00000 153 2S 0.00000 -0.00016 -0.00040 -0.00234 -0.00007 154 2PX 0.00000 -0.00096 0.00009 -0.00129 0.00007 155 2PY -0.00003 0.00106 -0.00207 -0.00413 -0.00055 156 2PZ 0.00000 -0.00033 -0.00005 -0.00019 -0.00010 157 3S -0.00014 0.00962 -0.00112 -0.01538 -0.00064 158 3PX 0.00012 -0.00336 0.00031 0.00222 0.00045 159 3PY -0.00032 0.00913 -0.00489 -0.01312 -0.00128 160 3PZ 0.00009 -0.00044 0.00055 0.00046 0.00029 161 4XX 0.00000 -0.00008 0.00000 -0.00012 0.00001 162 4YY 0.00000 0.00010 0.00004 0.00014 0.00001 163 4ZZ 0.00000 0.00004 0.00003 0.00004 -0.00001 164 4XY 0.00000 -0.00004 0.00013 0.00012 0.00001 165 4XZ 0.00000 0.00000 -0.00001 -0.00001 0.00002 166 4YZ 0.00000 0.00000 0.00003 0.00002 -0.00002 167 19 H 1S -0.00024 -0.00261 0.00087 -0.00001 -0.00506 168 2S -0.00550 -0.01094 0.00396 0.00002 -0.02122 169 20 H 1S -0.00028 -0.00163 0.00051 -0.00043 -0.00665 170 2S -0.00771 -0.00257 0.00347 -0.00319 -0.03076 171 21 H 1S 0.00002 -0.00211 -0.00432 -0.00042 0.00056 172 2S 0.00065 -0.00475 -0.01643 -0.00340 0.00293 173 22 H 1S 0.00000 0.00002 0.00002 0.00004 0.00000 174 2S -0.00001 0.00041 0.00047 0.00124 -0.00012 175 23 O 1S 0.00000 -0.00002 0.00000 0.00003 0.00000 176 2S 0.00000 0.00040 0.00000 -0.00077 0.00000 177 2PX 0.00000 0.00000 -0.00018 0.00000 0.00000 178 2PY 0.00000 -0.00123 0.00000 -0.00636 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 180 3S 0.00000 0.00680 0.00000 -0.00601 0.00000 181 3PX 0.00000 0.00000 -0.00156 0.00000 0.00000 182 3PY 0.00000 -0.00601 0.00000 -0.02523 0.00000 183 3PZ 0.00001 0.00000 0.00000 0.00000 0.00039 184 4XX 0.00000 -0.00003 0.00000 -0.00010 0.00000 185 4YY 0.00000 -0.00031 0.00000 0.00008 0.00000 186 4ZZ 0.00000 0.00002 0.00000 -0.00002 0.00000 187 4XY 0.00000 0.00000 -0.00004 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00003 131 132 133 134 135 131 4XX 0.00111 132 4YY -0.00010 0.00279 133 4ZZ -0.00001 -0.00003 0.00070 134 4XY 0.00000 0.00000 0.00000 0.00149 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00051 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 C 1S 0.00000 -0.00017 0.00000 -0.00007 -0.00001 138 2S -0.00011 0.00283 -0.00001 0.00073 0.00012 139 2PX -0.00013 0.00197 0.00005 0.00002 0.00001 140 2PY -0.00046 0.00172 -0.00002 0.00023 0.00011 141 2PZ 0.00003 0.00158 -0.00003 0.00034 0.00004 142 3S 0.00003 0.00292 0.00055 0.00026 0.00003 143 3PX -0.00044 0.00084 0.00017 0.00013 0.00006 144 3PY -0.00032 0.00007 0.00041 0.00004 -0.00001 145 3PZ -0.00013 0.00072 -0.00017 0.00008 0.00003 146 4XX 0.00004 0.00001 -0.00003 0.00000 0.00000 147 4YY -0.00013 -0.00007 -0.00005 0.00010 -0.00004 148 4ZZ -0.00003 0.00001 0.00002 -0.00001 0.00000 149 4XY 0.00000 0.00013 -0.00003 -0.00001 0.00000 150 4XZ 0.00000 0.00014 0.00000 0.00000 0.00000 151 4YZ -0.00004 0.00016 0.00000 0.00005 -0.00001 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00001 0.00000 0.00001 0.00000 154 2PX 0.00000 -0.00001 0.00000 0.00001 0.00000 155 2PY -0.00003 -0.00005 -0.00001 0.00009 0.00000 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00001 -0.00046 -0.00007 -0.00001 0.00000 158 3PX 0.00002 0.00007 0.00002 0.00003 0.00000 159 3PY -0.00025 -0.00057 -0.00011 0.00006 0.00000 160 3PZ 0.00005 0.00003 -0.00001 0.00002 0.00000 161 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00002 0.00000 0.00007 0.00000 0.00009 168 2S 0.00001 0.00001 0.00059 0.00000 0.00013 169 20 H 1S -0.00001 0.00000 0.00007 0.00000 0.00002 170 2S -0.00029 -0.00015 0.00059 0.00001 0.00008 171 21 H 1S 0.00013 0.00000 -0.00001 0.00004 0.00000 172 2S 0.00094 -0.00031 -0.00021 -0.00002 -0.00001 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00001 0.00002 -0.00001 0.00000 -0.00001 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 176 2S 0.00000 0.00000 0.00000 0.00000 0.00000 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S -0.00003 -0.00031 0.00002 0.00000 0.00000 181 3PX 0.00000 0.00000 0.00000 -0.00004 0.00000 182 3PY -0.00010 0.00008 -0.00002 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00003 0.00000 0.00000 0.00000 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 140 136 4YZ 0.00133 137 17 C 1S -0.00008 2.04972 138 2S 0.00085 -0.01420 0.34268 139 2PX 0.00059 0.00000 0.00000 0.41915 140 2PY 0.00083 0.00000 0.00000 0.00000 0.29689 141 2PZ 0.00008 0.00000 0.00000 0.00000 0.00000 142 3S 0.00027 -0.02726 0.20711 0.00000 0.00000 143 3PX 0.00011 0.00000 0.00000 0.08617 0.00000 144 3PY 0.00005 0.00000 0.00000 0.00000 0.04079 145 3PZ 0.00028 0.00000 0.00000 0.00000 0.00000 146 4XX 0.00001 -0.00139 0.00004 0.00000 0.00000 147 4YY 0.00010 -0.00104 -0.00730 0.00000 0.00000 148 4ZZ 0.00001 -0.00138 -0.00064 0.00000 0.00000 149 4XY 0.00012 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 0.00000 -0.00011 -0.00038 -0.00003 154 2PX 0.00001 0.00000 -0.00026 -0.00067 -0.00042 155 2PY 0.00002 0.00000 -0.00018 -0.00019 0.00002 156 2PZ 0.00000 0.00000 -0.00007 -0.00024 -0.00015 157 3S 0.00001 0.00006 -0.00069 -0.00343 0.00058 158 3PX 0.00002 0.00012 -0.00123 -0.00213 -0.00272 159 3PY 0.00003 0.00008 -0.00132 -0.00041 -0.00066 160 3PZ 0.00001 0.00002 0.00009 -0.00096 -0.00048 161 4XX 0.00000 0.00000 0.00000 0.00007 -0.00002 162 4YY 0.00000 0.00000 -0.00001 -0.00003 0.00000 163 4ZZ 0.00000 0.00000 0.00001 0.00003 0.00002 164 4XY 0.00000 0.00000 0.00003 0.00007 0.00001 165 4XZ 0.00000 0.00000 0.00000 0.00004 0.00000 166 4YZ 0.00000 0.00000 0.00001 0.00002 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00001 -0.00001 0.00022 0.00025 0.00020 169 20 H 1S 0.00002 -0.00187 0.03259 0.00158 0.00000 170 2S -0.00017 -0.00088 0.01357 0.00143 0.00000 171 21 H 1S 0.00000 -0.00188 0.03339 0.09340 0.00000 172 2S 0.00001 -0.00118 0.01769 0.05547 0.00000 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S -0.00001 -0.00001 0.00022 0.00025 0.00020 175 23 O 1S 0.00000 0.00000 -0.00002 -0.00015 -0.00046 176 2S 0.00000 -0.00001 0.00037 0.00295 0.00891 177 2PX 0.00000 -0.00005 0.00266 0.00006 0.01071 178 2PY 0.00000 -0.00024 0.01332 0.01261 0.02409 179 2PZ 0.00000 -0.00005 0.00242 0.00215 0.01000 180 3S 0.00000 0.00085 -0.01462 0.00370 0.00831 181 3PX 0.00000 -0.00030 0.00290 -0.00311 0.00918 182 3PY 0.00000 -0.00315 0.03109 0.01636 0.01948 183 3PZ 0.00003 -0.00034 0.00342 0.00150 0.01151 184 4XX 0.00000 0.00000 -0.00011 -0.00013 -0.00046 185 4YY 0.00000 -0.00017 0.00283 0.00197 0.00172 186 4ZZ 0.00000 0.00000 -0.00001 0.00005 -0.00002 187 4XY 0.00000 -0.00007 0.00073 0.00002 0.00023 188 4XZ 0.00000 -0.00001 0.00012 0.00001 0.00011 189 4YZ 0.00000 -0.00008 0.00085 0.00059 0.00083 141 142 143 144 145 141 2PZ 0.42927 142 3S 0.00000 0.22567 143 3PX 0.00000 0.00000 0.06214 144 3PY 0.00000 0.00000 0.00000 0.03024 145 3PZ 0.07950 0.00000 0.00000 0.00000 0.05861 146 4XX 0.00000 0.00065 0.00000 0.00000 0.00000 147 4YY 0.00000 -0.00792 0.00000 0.00000 0.00000 148 4ZZ 0.00000 0.00241 0.00000 0.00000 0.00000 149 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00008 0.00026 0.00001 0.00007 153 2S -0.00012 -0.00069 -0.00303 -0.00024 -0.00098 154 2PX -0.00025 -0.00236 -0.00150 -0.00244 -0.00146 155 2PY -0.00011 -0.00148 -0.00116 0.00001 -0.00058 156 2PZ -0.00001 -0.00065 -0.00151 -0.00098 0.00000 157 3S -0.00112 0.00055 -0.00725 0.00053 -0.00292 158 3PX -0.00187 -0.00164 -0.00183 -0.00331 -0.00028 159 3PY -0.00016 -0.00340 -0.00088 0.00012 -0.00054 160 3PZ 0.00001 -0.00008 -0.00136 -0.00074 0.00008 161 4XX 0.00002 -0.00016 0.00000 -0.00035 0.00020 162 4YY -0.00001 -0.00013 -0.00024 0.00003 -0.00010 163 4ZZ 0.00001 0.00018 0.00039 0.00019 -0.00001 164 4XY 0.00004 0.00011 0.00010 -0.00005 0.00006 165 4XZ 0.00001 -0.00006 0.00008 -0.00002 -0.00001 166 4YZ 0.00000 0.00003 0.00003 -0.00002 0.00000 167 19 H 1S 0.00000 0.00015 0.00022 0.00022 0.00002 168 2S 0.00032 0.00125 0.00184 0.00136 0.00031 169 20 H 1S 0.09857 0.04386 0.00030 0.00000 0.04249 170 2S 0.06143 0.02775 0.00058 0.00000 0.02890 171 21 H 1S 0.00843 0.03715 0.04717 0.00000 0.00160 172 2S 0.00671 0.01807 0.03907 0.00000 0.00171 173 22 H 1S 0.00000 0.00015 0.00022 0.00022 0.00002 174 2S 0.00032 0.00125 0.00184 0.00136 0.00031 175 23 O 1S -0.00011 0.00105 0.00011 -0.00018 0.00004 176 2S 0.00213 -0.01596 -0.00134 0.00075 -0.00050 177 2PX 0.00209 0.00186 -0.00069 0.00431 0.00185 178 2PY 0.00993 0.01019 0.00452 0.00037 0.00351 179 2PZ -0.00035 0.00128 0.00176 0.00585 0.00314 180 3S 0.00244 -0.06155 -0.00389 -0.00257 -0.00283 181 3PX 0.00122 0.00160 -0.00121 0.00444 0.00269 182 3PY 0.01319 0.02324 0.00680 0.00000 0.00544 183 3PZ -0.00497 0.00061 0.00253 0.00933 0.00854 184 4XX 0.00003 0.00003 -0.00044 -0.00032 -0.00013 185 4YY 0.00158 0.00292 0.00084 0.00007 0.00072 186 4ZZ -0.00003 0.00055 0.00017 0.00041 -0.00017 187 4XY 0.00034 0.00026 0.00013 0.00004 0.00008 188 4XZ 0.00004 0.00003 0.00006 -0.00001 0.00003 189 4YZ 0.00007 0.00027 0.00011 0.00005 0.00028 146 147 148 149 150 146 4XX 0.00322 147 4YY -0.00038 0.00366 148 4ZZ -0.00052 -0.00056 0.00368 149 4XY 0.00000 0.00000 0.00000 0.00265 150 4XZ 0.00000 0.00000 0.00000 0.00000 0.00109 151 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00005 -0.00001 0.00000 0.00001 0.00000 154 2PX 0.00019 -0.00007 0.00002 0.00005 0.00005 155 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 156 2PZ 0.00007 -0.00002 0.00000 0.00001 0.00001 157 3S 0.00035 -0.00020 -0.00002 0.00005 -0.00007 158 3PX 0.00026 -0.00077 0.00070 -0.00013 0.00006 159 3PY 0.00000 0.00008 -0.00006 -0.00005 0.00001 160 3PZ 0.00044 -0.00014 -0.00007 0.00000 0.00000 161 4XX 0.00000 0.00000 0.00001 0.00000 0.00001 162 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00001 0.00000 0.00000 0.00001 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00001 0.00002 -0.00006 0.00001 -0.00001 169 20 H 1S -0.00135 -0.00155 0.00960 0.00000 0.00009 170 2S -0.00532 -0.00366 0.01072 0.00000 -0.00001 171 21 H 1S 0.00832 -0.00135 -0.00150 0.00000 0.00128 172 2S 0.00858 -0.00219 -0.00524 0.00000 0.00027 173 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 174 2S 0.00001 0.00002 -0.00006 0.00001 -0.00001 175 23 O 1S 0.00001 -0.00009 0.00001 -0.00005 -0.00001 176 2S -0.00033 0.00209 -0.00022 0.00109 0.00022 177 2PX 0.00000 0.00160 0.00015 -0.00009 0.00001 178 2PY 0.00015 -0.00055 -0.00004 0.00256 0.00095 179 2PZ 0.00035 0.00169 0.00013 0.00142 0.00000 180 3S -0.00186 0.00645 -0.00143 0.00075 0.00009 181 3PX -0.00104 0.00193 0.00084 0.00046 -0.00004 182 3PY 0.00064 -0.00104 0.00002 0.00100 0.00060 183 3PZ 0.00132 0.00255 -0.00134 0.00092 0.00021 184 4XX 0.00004 -0.00013 -0.00003 0.00000 0.00000 185 4YY 0.00001 -0.00007 0.00001 0.00013 0.00014 186 4ZZ -0.00003 -0.00005 0.00002 -0.00003 0.00000 187 4XY 0.00000 0.00010 -0.00001 -0.00001 0.00000 188 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 189 4YZ 0.00001 0.00010 0.00001 0.00012 0.00000 151 152 153 154 155 151 4YZ 0.00284 152 18 C 1S 0.00000 2.05238 153 2S 0.00000 -0.01289 0.32791 154 2PX -0.00001 0.00000 0.00000 0.33702 155 2PY 0.00000 0.00000 0.00000 0.00000 0.41023 156 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 3S 0.00000 -0.03549 0.23324 0.00000 0.00000 158 3PX -0.00001 0.00000 0.00000 0.05991 0.00000 159 3PY -0.00003 0.00000 0.00000 0.00000 0.09375 160 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 4XX 0.00001 -0.00109 -0.00487 0.00000 0.00000 162 4YY 0.00000 -0.00115 -0.00453 0.00000 0.00000 163 4ZZ 0.00000 -0.00129 -0.00127 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00000 -0.00013 0.00000 -0.00035 168 2S -0.00001 0.00014 -0.00213 0.00002 -0.00526 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00000 0.00000 -0.00005 0.00007 0.00004 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00014 0.00062 0.00002 173 22 H 1S 0.00000 -0.00183 0.03050 0.00032 0.01484 174 2S -0.00001 -0.00100 0.01208 -0.00025 0.00948 175 23 O 1S -0.00005 0.00000 -0.00005 -0.00053 -0.00003 176 2S 0.00113 -0.00001 0.00073 0.01023 0.00083 177 2PX 0.00133 -0.00024 0.01298 0.04075 0.00521 178 2PY 0.00234 -0.00003 0.00132 0.00504 -0.00023 179 2PZ -0.00002 -0.00003 0.00178 0.00738 0.00055 180 3S 0.00093 0.00072 -0.00596 0.01349 -0.00190 181 3PX 0.00085 -0.00260 0.02623 0.03801 0.00725 182 3PY 0.00096 -0.00047 0.00421 0.00893 -0.00322 183 3PZ 0.00104 -0.00028 0.00322 0.00689 0.00077 184 4XX -0.00004 -0.00017 0.00241 0.00074 0.00092 185 4YY 0.00016 0.00000 -0.00003 0.00052 0.00000 186 4ZZ 0.00000 0.00000 -0.00026 -0.00044 0.00013 187 4XY 0.00005 -0.00006 0.00073 0.00161 0.00046 188 4XZ -0.00001 -0.00006 0.00056 0.00056 0.00009 189 4YZ 0.00001 -0.00001 0.00009 0.00027 0.00010 156 157 158 159 160 156 2PZ 0.41200 157 3S 0.00000 0.33546 158 3PX 0.00000 0.00000 0.05702 159 3PY 0.00000 0.00000 0.00000 0.08168 160 3PZ 0.08640 0.00000 0.00000 0.00000 0.06335 161 4XX 0.00000 -0.00633 0.00000 0.00000 0.00000 162 4YY 0.00000 -0.00255 0.00000 0.00000 0.00000 163 4ZZ 0.00000 0.00099 0.00000 0.00000 0.00000 164 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S -0.00010 -0.00339 -0.00001 -0.00262 -0.00020 168 2S -0.00145 -0.01081 0.00006 -0.00755 -0.00141 169 20 H 1S 0.00000 0.00006 0.00051 -0.00007 -0.00022 170 2S 0.00007 -0.00073 0.00343 -0.00002 -0.00175 171 21 H 1S 0.00000 0.00014 0.00011 -0.00002 0.00007 172 2S 0.00004 0.00118 0.00036 0.00013 0.00048 173 22 H 1S 0.08481 0.03998 0.00103 0.00667 0.04257 174 2S 0.05442 0.01803 0.00061 0.00685 0.03892 175 23 O 1S -0.00010 0.00146 0.00017 -0.00016 0.00024 176 2S 0.00192 -0.02191 -0.00377 0.00175 -0.00282 177 2PX 0.00869 0.01037 0.00384 0.00115 0.00448 178 2PY 0.00071 0.00272 0.00038 0.00522 0.00031 179 2PZ -0.00048 -0.00011 0.00938 0.00026 0.00198 180 3S 0.00350 -0.06800 -0.01179 0.00100 -0.00615 181 3PX 0.00943 0.01925 0.00153 0.00171 0.00640 182 3PY 0.00147 0.00740 0.00121 0.01162 0.00068 183 3PZ -0.00446 -0.00148 0.01561 0.00049 0.00438 184 4XX 0.00099 0.00264 -0.00021 0.00040 0.00053 185 4YY 0.00007 0.00059 0.00051 -0.00016 0.00016 186 4ZZ 0.00001 -0.00005 0.00016 0.00016 -0.00022 187 4XY 0.00038 0.00032 0.00006 0.00047 0.00007 188 4XZ 0.00035 0.00015 0.00005 0.00001 0.00036 189 4YZ 0.00000 0.00002 0.00012 0.00005 0.00003 161 162 163 164 165 161 4XX 0.00341 162 4YY -0.00030 0.00183 163 4ZZ -0.00046 -0.00012 0.00220 164 4XY 0.00000 0.00000 0.00000 0.00133 165 4XZ 0.00000 0.00000 0.00000 0.00000 0.00187 166 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 19 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 168 2S 0.00023 -0.00028 0.00011 0.00000 0.00000 169 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 170 2S 0.00009 0.00000 -0.00011 -0.00001 -0.00009 171 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S -0.00005 0.00000 0.00001 -0.00001 0.00002 173 22 H 1S -0.00151 -0.00094 0.00627 0.00003 0.00014 174 2S -0.00416 -0.00156 0.00682 0.00000 0.00005 175 23 O 1S -0.00010 0.00000 0.00001 -0.00004 -0.00004 176 2S 0.00249 -0.00010 -0.00021 0.00075 0.00077 177 2PX 0.00152 -0.00050 -0.00007 0.00102 0.00299 178 2PY 0.00113 0.00014 -0.00001 0.00064 0.00024 179 2PZ 0.00286 -0.00010 0.00017 0.00024 0.00026 180 3S 0.00445 0.00027 -0.00138 0.00104 0.00073 181 3PX 0.00105 -0.00194 0.00058 0.00038 0.00152 182 3PY 0.00178 -0.00035 -0.00012 0.00134 0.00018 183 3PZ 0.00414 -0.00042 -0.00081 0.00009 0.00162 184 4XX 0.00000 -0.00006 0.00001 0.00005 0.00008 185 4YY 0.00012 -0.00003 0.00000 0.00003 0.00001 186 4ZZ -0.00011 0.00000 0.00002 0.00000 0.00001 187 4XY 0.00006 0.00001 -0.00003 -0.00002 0.00011 188 4XZ 0.00007 -0.00002 0.00000 0.00002 0.00000 189 4YZ 0.00008 0.00000 0.00000 -0.00001 0.00002 166 167 168 169 170 166 4YZ 0.00102 167 19 H 1S 0.00005 0.22177 168 2S 0.00027 0.11748 0.17058 169 20 H 1S 0.00000 0.00000 -0.00001 0.22463 170 2S 0.00000 -0.00001 -0.00050 0.12338 0.20222 171 21 H 1S 0.00000 0.00000 0.00001 -0.00073 -0.01242 172 2S 0.00000 0.00000 0.00025 -0.01212 -0.04459 173 22 H 1S 0.00212 -0.00002 -0.00097 0.00000 -0.00001 174 2S 0.00043 -0.00097 -0.00360 -0.00001 -0.00050 175 23 O 1S -0.00001 0.00000 0.00000 0.00000 0.00002 176 2S 0.00011 0.00000 0.00003 -0.00004 -0.00027 177 2PX 0.00024 0.00000 0.00007 0.00001 0.00070 178 2PY 0.00010 0.00000 0.00015 -0.00003 -0.00097 179 2PZ 0.00001 0.00000 -0.00001 -0.00028 -0.00771 180 3S 0.00018 0.00002 0.00041 -0.00163 -0.00257 181 3PX 0.00013 0.00002 0.00047 0.00051 0.00347 182 3PY 0.00022 0.00004 0.00124 -0.00043 -0.00318 183 3PZ 0.00006 0.00000 -0.00012 -0.00665 -0.03076 184 4XX 0.00002 0.00000 0.00001 -0.00001 -0.00029 185 4YY 0.00000 0.00000 0.00002 0.00000 -0.00015 186 4ZZ 0.00000 0.00000 -0.00001 0.00007 0.00059 187 4XY -0.00001 0.00000 0.00000 0.00000 0.00001 188 4XZ 0.00001 0.00000 -0.00001 0.00002 0.00008 189 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00017 171 172 173 174 175 171 21 H 1S 0.22445 172 2S 0.11699 0.16893 173 22 H 1S 0.00000 0.00000 0.22177 174 2S 0.00001 0.00025 0.11748 0.17058 175 23 O 1S 0.00000 0.00008 0.00000 0.00014 2.07571 176 2S -0.00007 -0.00143 -0.00007 -0.00200 -0.04133 177 2PX -0.00021 -0.00449 -0.00001 0.00010 0.00000 178 2PY -0.00004 -0.00122 0.00000 -0.00001 0.00000 179 2PZ 0.00002 0.00065 -0.00024 -0.00550 0.00000 180 3S -0.00211 -0.00475 -0.00261 -0.01094 -0.04166 181 3PX -0.00432 -0.01643 0.00087 0.00396 0.00000 182 3PY -0.00042 -0.00340 -0.00001 0.00002 0.00000 183 3PZ 0.00056 0.00294 -0.00506 -0.02122 0.00000 184 4XX 0.00013 0.00094 0.00002 0.00001 -0.00055 185 4YY 0.00000 -0.00031 0.00000 0.00001 -0.00042 186 4ZZ -0.00001 -0.00021 0.00007 0.00059 -0.00041 187 4XY 0.00004 -0.00002 0.00000 0.00000 0.00000 188 4XZ 0.00000 -0.00001 0.00009 0.00013 0.00000 189 4YZ 0.00000 0.00001 0.00000 0.00001 0.00000 176 177 178 179 180 176 2S 0.49751 177 2PX 0.00000 0.59360 178 2PY 0.00000 0.00000 0.66306 179 2PZ 0.00000 0.00000 0.00000 0.77391 180 3S 0.45674 0.00000 0.00000 0.00000 0.77606 181 3PX 0.00000 0.17783 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21462 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.26390 0.00000 184 4XX -0.00029 0.00000 0.00000 0.00000 -0.00132 185 4YY -0.00473 0.00000 0.00000 0.00000 -0.01321 186 4ZZ -0.00505 0.00000 0.00000 0.00000 -0.00727 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.22231 182 3PY 0.00000 0.27958 183 3PZ 0.00000 0.00000 0.36454 184 4XX 0.00000 0.00000 0.00000 0.00111 185 4YY 0.00000 0.00000 0.00000 -0.00010 0.00279 186 4ZZ 0.00000 0.00000 0.00000 -0.00001 -0.00003 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00070 187 4XY 0.00000 0.00149 188 4XZ 0.00000 0.00000 0.00051 189 4YZ 0.00000 0.00000 0.00000 0.00133 Gross orbital populations: 1 1 1 C 1S 1.99291 2 2S 0.68139 3 2PX 0.68370 4 2PY 0.72317 5 2PZ 0.69257 6 3S 0.58887 7 3PX 0.23186 8 3PY 0.29443 9 3PZ 0.23490 10 4XX -0.00571 11 4YY 0.01097 12 4ZZ -0.00379 13 4XY 0.00546 14 4XZ 0.01077 15 4YZ 0.00647 16 2 C 1S 1.99210 17 2S 0.70555 18 2PX 0.57244 19 2PY 0.76838 20 2PZ 0.71952 21 3S 0.52502 22 3PX 0.42258 23 3PY 0.19650 24 3PZ 0.20268 25 4XX -0.02404 26 4YY 0.00293 27 4ZZ 0.00778 28 4XY 0.00574 29 4XZ 0.00254 30 4YZ 0.01428 31 3 C 1S 1.99210 32 2S 0.70555 33 2PX 0.57244 34 2PY 0.76837 35 2PZ 0.71953 36 3S 0.52502 37 3PX 0.42258 38 3PY 0.19649 39 3PZ 0.20268 40 4XX -0.02404 41 4YY 0.00293 42 4ZZ 0.00779 43 4XY 0.00574 44 4XZ 0.00253 45 4YZ 0.01428 46 4 C 1S 1.99291 47 2S 0.68139 48 2PX 0.68370 49 2PY 0.72317 50 2PZ 0.69257 51 3S 0.58887 52 3PX 0.23186 53 3PY 0.29443 54 3PZ 0.23489 55 4XX -0.00571 56 4YY 0.01097 57 4ZZ -0.00379 58 4XY 0.00546 59 4XZ 0.01077 60 4YZ 0.00647 61 5 C 1S 1.99223 62 2S 0.68010 63 2PX 0.69711 64 2PY 0.68298 65 2PZ 0.71298 66 3S 0.59657 67 3PX 0.29642 68 3PY 0.27492 69 3PZ 0.31777 70 4XX 0.00155 71 4YY -0.00242 72 4ZZ 0.00533 73 4XY 0.00709 74 4XZ 0.00687 75 4YZ 0.00696 76 6 C 1S 1.99223 77 2S 0.68010 78 2PX 0.69711 79 2PY 0.68298 80 2PZ 0.71298 81 3S 0.59657 82 3PX 0.29642 83 3PY 0.27492 84 3PZ 0.31778 85 4XX 0.00155 86 4YY -0.00242 87 4ZZ 0.00533 88 4XY 0.00710 89 4XZ 0.00686 90 4YZ 0.00695 91 7 H 1S 0.53453 92 2S 0.33361 93 8 H 1S 0.53063 94 2S 0.33829 95 9 H 1S 0.53063 96 2S 0.33829 97 10 H 1S 0.53453 98 2S 0.33361 99 11 H 1S 0.53121 100 2S 0.33292 101 12 H 1S 0.53091 102 2S 0.32221 103 13 H 1S 0.53121 104 2S 0.33292 105 14 H 1S 0.53091 106 2S 0.32221 107 15 C 1S 1.99261 108 2S 0.69756 109 2PX 0.60436 110 2PY 0.70765 111 2PZ 0.71345 112 3S 0.48199 113 3PX 0.13256 114 3PY 0.23492 115 3PZ 0.25929 116 4XX 0.00637 117 4YY -0.00086 118 4ZZ 0.00668 119 4XY 0.01077 120 4XZ 0.01509 121 4YZ 0.00783 122 16 O 1S 1.99232 123 2S 0.89334 124 2PX 0.87752 125 2PY 0.96181 126 2PZ 1.07856 127 3S 1.01987 128 3PX 0.47572 129 3PY 0.56537 130 3PZ 0.63505 131 4XX 0.00631 132 4YY -0.00268 133 4ZZ -0.01086 134 4XY 0.00775 135 4XZ 0.00335 136 4YZ 0.00529 137 17 C 1S 1.99195 138 2S 0.70945 139 2PX 0.71841 140 2PY 0.53872 141 2PZ 0.73216 142 3S 0.44131 143 3PX 0.23054 144 3PY 0.10518 145 3PZ 0.24302 146 4XX 0.01303 147 4YY 0.00460 148 4ZZ 0.01385 149 4XY 0.01904 150 4XZ 0.00722 151 4YZ 0.02012 152 18 C 1S 1.99261 153 2S 0.69756 154 2PX 0.60436 155 2PY 0.70763 156 2PZ 0.71347 157 3S 0.48199 158 3PX 0.13256 159 3PY 0.23490 160 3PZ 0.25930 161 4XX 0.00637 162 4YY -0.00086 163 4ZZ 0.00668 164 4XY 0.01078 165 4XZ 0.01509 166 4YZ 0.00783 167 19 H 1S 0.53916 168 2S 0.32744 169 20 H 1S 0.54247 170 2S 0.33106 171 21 H 1S 0.54209 172 2S 0.31911 173 22 H 1S 0.53916 174 2S 0.32744 175 23 O 1S 1.99232 176 2S 0.89334 177 2PX 0.87752 178 2PY 0.96184 179 2PZ 1.07853 180 3S 1.01987 181 3PX 0.47572 182 3PY 0.56539 183 3PZ 0.63502 184 4XX 0.00631 185 4YY -0.00268 186 4ZZ -0.01086 187 4XY 0.00775 188 4XZ 0.00335 189 4YZ 0.00529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.082383 0.360505 -0.045469 0.008009 -0.043914 0.327552 2 C 0.360505 4.941697 0.664726 -0.045469 -0.030771 -0.029883 3 C -0.045469 0.664726 4.941697 0.360505 -0.029883 -0.030771 4 C 0.008009 -0.045469 0.360505 5.082383 0.327552 -0.043914 5 C -0.043914 -0.030771 -0.029883 0.327552 5.111681 0.351543 6 C 0.327552 -0.029883 -0.030771 -0.043914 0.351543 5.111681 7 H 0.369219 -0.036686 0.006232 0.000148 0.005288 -0.036562 8 H -0.042708 0.367828 -0.047095 0.005446 -0.000116 0.003026 9 H 0.005446 -0.047095 0.367828 -0.042708 0.003026 -0.000116 10 H 0.000148 0.006232 -0.036686 0.369219 -0.036562 0.005288 11 H 0.001133 0.000968 0.005205 -0.036319 0.360620 -0.032473 12 H -0.025572 -0.004543 0.002201 0.001518 -0.030269 0.367223 13 H -0.036319 0.005205 0.000968 0.001133 -0.032473 0.360620 14 H 0.001518 0.002201 -0.004543 -0.025572 0.367223 -0.030269 15 C -0.048107 -0.028431 -0.026687 0.343219 -0.033794 -0.016249 16 O 0.000024 -0.000935 0.005344 -0.049861 0.002811 0.000215 17 C 0.000408 0.001171 0.001171 0.000408 -0.000047 -0.000047 18 C 0.343219 -0.026687 -0.028431 -0.048107 -0.016249 -0.033795 19 H 0.002838 0.000872 0.005960 -0.064675 0.000160 0.000491 20 H 0.002649 0.001422 0.001422 0.002649 -0.000086 -0.000086 21 H -0.000444 0.000368 0.000368 -0.000444 0.000014 0.000014 22 H -0.064674 0.005960 0.000872 0.002838 0.000491 0.000160 23 O -0.049862 0.005344 -0.000935 0.000024 0.000215 0.002811 7 8 9 10 11 12 1 C 0.369219 -0.042708 0.005446 0.000148 0.001133 -0.025572 2 C -0.036686 0.367828 -0.047095 0.006232 0.000968 -0.004543 3 C 0.006232 -0.047095 0.367828 -0.036686 0.005205 0.002201 4 C 0.000148 0.005446 -0.042708 0.369219 -0.036319 0.001518 5 C 0.005288 -0.000116 0.003026 -0.036562 0.360620 -0.030269 6 C -0.036562 0.003026 -0.000116 0.005288 -0.032473 0.367223 7 H 0.606830 -0.005661 -0.000137 0.000001 -0.000157 -0.002562 8 H -0.005661 0.592201 -0.006758 -0.000137 0.000018 0.000506 9 H -0.000137 -0.006758 0.592201 -0.005661 -0.000170 -0.000009 10 H 0.000001 -0.000137 -0.005661 0.606830 -0.001858 -0.000133 11 H -0.000157 0.000018 -0.000170 -0.001858 0.605968 0.004279 12 H -0.002562 0.000506 -0.000009 -0.000133 0.004279 0.583397 13 H -0.001858 -0.000170 0.000018 -0.000157 -0.008683 -0.036783 14 H -0.000133 -0.000009 0.000506 -0.002562 -0.036783 -0.009863 15 C 0.005480 0.000063 0.002309 -0.037270 -0.005205 0.000220 16 O -0.000065 -0.000027 0.000132 0.000432 0.000069 0.000001 17 C -0.000365 -0.000082 -0.000082 -0.000365 -0.000008 0.000002 18 C -0.037270 0.002309 0.000063 0.005480 0.001435 0.003783 19 H -0.000193 0.000019 -0.000173 -0.003932 0.006535 0.000020 20 H 0.000090 0.000313 0.000313 0.000090 -0.000003 0.000001 21 H -0.000004 -0.000003 -0.000003 -0.000004 0.000000 0.000000 22 H -0.003932 -0.000173 0.000019 -0.000193 -0.000441 -0.000230 23 O 0.000432 0.000132 -0.000027 -0.000065 0.000001 -0.000061 13 14 15 16 17 18 1 C -0.036319 0.001518 -0.048107 0.000024 0.000408 0.343219 2 C 0.005205 0.002201 -0.028431 -0.000935 0.001171 -0.026687 3 C 0.000968 -0.004543 -0.026687 0.005344 0.001171 -0.028431 4 C 0.001133 -0.025572 0.343219 -0.049861 0.000408 -0.048107 5 C -0.032473 0.367223 -0.033794 0.002811 -0.000047 -0.016249 6 C 0.360620 -0.030269 -0.016249 0.000215 -0.000047 -0.033795 7 H -0.001858 -0.000133 0.005480 -0.000065 -0.000365 -0.037270 8 H -0.000170 -0.000009 0.000063 -0.000027 -0.000082 0.002309 9 H 0.000018 0.000506 0.002309 0.000132 -0.000082 0.000063 10 H -0.000157 -0.002562 -0.037270 0.000432 -0.000365 0.005480 11 H -0.008683 -0.036783 -0.005205 0.000069 -0.000008 0.001435 12 H -0.036783 -0.009863 0.000220 0.000001 0.000002 0.003783 13 H 0.605968 0.004279 0.001435 0.000001 -0.000008 -0.005205 14 H 0.004279 0.583397 0.003783 -0.000061 0.000002 0.000220 15 C 0.001435 0.003783 4.892629 0.246286 -0.059601 0.331143 16 O 0.000001 -0.000061 0.246286 8.247639 0.264797 -0.036360 17 C -0.000008 0.000002 -0.059601 0.264797 4.639603 -0.059601 18 C -0.005205 0.000220 0.331143 -0.036360 -0.059601 4.892629 19 H -0.000441 -0.000230 0.365725 -0.041649 0.006308 -0.034798 20 H -0.000003 0.000001 0.001235 -0.049626 0.358833 0.001235 21 H 0.000000 0.000000 0.003252 -0.034085 0.364983 0.003252 22 H 0.006535 0.000020 -0.034798 0.002296 0.006308 0.365725 23 O 0.000069 0.000001 -0.036360 -0.048661 0.264797 0.246286 19 20 21 22 23 1 C 0.002838 0.002649 -0.000444 -0.064674 -0.049862 2 C 0.000872 0.001422 0.000368 0.005960 0.005344 3 C 0.005960 0.001422 0.000368 0.000872 -0.000935 4 C -0.064675 0.002649 -0.000444 0.002838 0.000024 5 C 0.000160 -0.000086 0.000014 0.000491 0.000215 6 C 0.000491 -0.000086 0.000014 0.000160 0.002811 7 H -0.000193 0.000090 -0.000004 -0.003932 0.000432 8 H 0.000019 0.000313 -0.000003 -0.000173 0.000132 9 H -0.000173 0.000313 -0.000003 0.000019 -0.000027 10 H -0.003932 0.000090 -0.000004 -0.000193 -0.000065 11 H 0.006535 -0.000003 0.000000 -0.000441 0.000001 12 H 0.000020 0.000001 0.000000 -0.000230 -0.000061 13 H -0.000441 -0.000003 0.000000 0.006535 0.000069 14 H -0.000230 0.000001 0.000000 0.000020 0.000001 15 C 0.365725 0.001235 0.003252 -0.034798 -0.036360 16 O -0.041649 -0.049626 -0.034085 0.002296 -0.048661 17 C 0.006308 0.358833 0.364983 0.006308 0.264797 18 C -0.034798 0.001235 0.003252 0.365725 0.246286 19 H 0.627301 -0.000527 0.000260 -0.005568 0.002296 20 H -0.000527 0.673621 -0.069858 -0.000527 -0.049626 21 H 0.000260 -0.069858 0.627352 0.000260 -0.034085 22 H -0.005568 -0.000527 0.000260 0.627301 -0.041649 23 O 0.002296 -0.049626 -0.034085 -0.041649 8.247639 Mulliken charges: 1 1 C -0.147983 2 C -0.113998 3 C -0.113998 4 C -0.147983 5 C -0.276459 6 C -0.276459 7 H 0.131865 8 H 0.131078 9 H 0.131078 10 H 0.131865 11 H 0.135870 12 H 0.146875 13 H 0.135870 14 H 0.146875 15 C 0.129724 16 O -0.508717 17 C 0.211413 18 C 0.129725 19 H 0.133402 20 H 0.126466 21 H 0.138806 22 H 0.133402 23 O -0.508717 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016118 2 C 0.017080 3 C 0.017080 4 C -0.016118 5 C 0.006286 6 C 0.006286 15 C 0.263126 16 O -0.508717 17 C 0.476685 18 C 0.263127 23 O -0.508717 APT charges: 1 1 C 0.049085 2 C -0.035101 3 C -0.035101 4 C 0.049085 5 C 0.091032 6 C 0.091032 7 H -0.043183 8 H 0.011830 9 H 0.011830 10 H -0.043183 11 H -0.042335 12 H -0.040329 13 H -0.042335 14 H -0.040329 15 C 0.434933 16 O -0.688287 17 C 0.839484 18 C 0.434933 19 H -0.070861 20 H -0.093063 21 H -0.079992 22 H -0.070861 23 O -0.688287 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005902 2 C -0.023270 3 C -0.023270 4 C 0.005902 5 C 0.008369 6 C 0.008369 15 C 0.364072 16 O -0.688287 17 C 0.666430 18 C 0.364071 23 O -0.688287 Electronic spatial extent (au): = 1343.1041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0879 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8815 YY= -66.7229 ZZ= -62.1811 XY= 0.0002 XZ= -1.9482 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9530 YY= -1.7944 ZZ= 2.7474 XY= 0.0002 XZ= -1.9482 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3685 YYY= -0.0005 ZZZ= -1.2807 XYY= 6.8160 XXY= -0.0004 XXZ= 3.2857 XZZ= -5.0466 YZZ= 0.0005 YYZ= 1.6146 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7057 YYYY= -445.6095 ZZZZ= -349.6696 XXXY= 0.0006 XXXZ= -5.3835 YYYX= -0.0003 YYYZ= -0.0067 ZZZX= 2.3617 ZZZY= -0.0041 XXYY= -250.0531 XXZZ= -222.8138 YYZZ= -128.5713 XXYZ= -0.0031 YYXZ= 0.8446 ZZXY= -0.0001 N-N= 6.749065904366D+02 E-N=-2.515053712539D+03 KE= 4.960199754940D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148003 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237543 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079003 2.271089 13 O -0.988642 2.734629 14 O -0.863258 1.364114 15 O -0.751948 1.611600 16 O -0.750885 1.498670 17 O -0.742102 1.487952 18 O -0.639410 1.697249 19 O -0.613843 1.655551 20 O -0.594222 1.496207 21 O -0.592836 1.385348 22 O -0.528678 1.004350 23 O -0.499175 1.573287 24 O -0.497108 1.188452 25 O -0.482779 1.455071 26 O -0.463443 1.149510 27 O -0.438168 1.470879 28 O -0.425411 1.185420 29 O -0.410119 1.247951 30 O -0.400080 1.349447 31 O -0.392427 1.552675 32 O -0.380534 1.272570 33 O -0.377141 1.418576 34 O -0.348714 1.567193 35 O -0.344940 1.574089 36 O -0.325571 2.237100 37 O -0.309059 1.459704 38 O -0.302317 1.580021 39 O -0.261941 1.612198 40 O -0.257652 2.138170 41 O -0.232181 1.732974 42 V 0.017470 1.384898 43 V 0.076171 0.907068 44 V 0.097385 1.288862 45 V 0.116761 0.925706 46 V 0.126804 1.647545 47 V 0.139418 1.036997 48 V 0.145294 1.227539 49 V 0.145501 1.326038 50 V 0.161939 1.279275 51 V 0.163583 1.437119 52 V 0.165199 1.462191 53 V 0.184129 1.231458 54 V 0.185445 1.244461 55 V 0.195132 1.330531 56 V 0.206792 1.720899 57 V 0.211610 1.642440 58 V 0.224738 1.678887 59 V 0.228396 1.345012 60 V 0.238405 2.262711 61 V 0.239834 1.342928 62 V 0.256817 1.671847 63 V 0.284357 1.908821 64 V 0.316901 2.134024 65 V 0.344927 1.940991 66 V 0.412314 2.084299 67 V 0.414580 2.306675 68 V 0.482693 1.591793 69 V 0.507010 2.120538 70 V 0.527164 1.955143 71 V 0.535601 1.884536 72 V 0.540798 2.627001 73 V 0.559943 2.117060 74 V 0.564685 2.336883 75 V 0.581442 1.864689 76 V 0.596313 2.428203 77 V 0.607635 2.275316 78 V 0.616797 2.488709 79 V 0.637086 2.072860 80 V 0.639006 2.727389 81 V 0.655241 2.555911 82 V 0.686248 2.595890 83 V 0.686549 2.258100 84 V 0.708335 2.306679 85 V 0.730288 2.110506 86 V 0.752588 2.250405 87 V 0.794190 2.417484 88 V 0.802982 2.483145 89 V 0.817738 2.356043 90 V 0.825674 2.815878 91 V 0.838850 2.570428 92 V 0.841881 2.706109 93 V 0.854249 2.520569 94 V 0.856024 2.398302 95 V 0.857284 2.699936 96 V 0.876615 2.743623 97 V 0.888611 2.396606 98 V 0.889500 2.818864 99 V 0.899358 2.612437 100 V 0.919023 2.545506 101 V 0.931548 2.697232 102 V 0.948393 2.792775 103 V 0.962358 2.762709 104 V 0.964049 2.503742 105 V 0.977223 2.597608 106 V 1.008643 2.595916 107 V 1.070069 2.655760 108 V 1.107316 2.604107 109 V 1.108402 2.749581 110 V 1.147202 2.600384 111 V 1.178598 2.470605 112 V 1.195584 2.769834 113 V 1.215935 2.252886 114 V 1.272006 2.385674 115 V 1.284792 2.421370 116 V 1.300879 2.671124 117 V 1.385274 2.960371 118 V 1.393040 2.854090 119 V 1.479627 2.625837 120 V 1.495971 2.645315 121 V 1.503248 2.698774 122 V 1.566464 2.836015 123 V 1.618788 2.806169 124 V 1.636165 2.820494 125 V 1.681342 2.894470 126 V 1.707063 3.007280 127 V 1.707863 2.953002 128 V 1.712531 3.023375 129 V 1.746573 3.099277 130 V 1.749884 3.004561 131 V 1.761733 3.038215 132 V 1.798944 3.075329 133 V 1.834617 3.160420 134 V 1.851492 3.053069 135 V 1.865302 3.147534 136 V 1.878027 3.566525 137 V 1.928308 3.416690 138 V 1.957435 3.268099 139 V 1.959292 3.421995 140 V 1.999322 3.447047 141 V 2.013071 3.952855 142 V 2.026601 3.614266 143 V 2.043206 3.410308 144 V 2.045762 3.629205 145 V 2.059921 3.704471 146 V 2.110503 3.472697 147 V 2.117961 3.452025 148 V 2.137189 3.626206 149 V 2.218588 3.817088 150 V 2.222344 3.630894 151 V 2.245368 3.718460 152 V 2.250939 3.954226 153 V 2.282063 3.635584 154 V 2.285166 3.656061 155 V 2.310644 3.676155 156 V 2.364173 3.797309 157 V 2.417373 3.754906 158 V 2.420580 3.906936 159 V 2.446787 3.920773 160 V 2.454274 3.866002 161 V 2.483783 3.936186 162 V 2.494378 3.967503 163 V 2.546862 4.033793 164 V 2.589886 4.107256 165 V 2.630359 4.334965 166 V 2.667283 4.166693 167 V 2.674615 4.225478 168 V 2.696778 4.184091 169 V 2.699858 4.172219 170 V 2.702998 4.205268 171 V 2.743157 4.380078 172 V 2.819705 4.336331 173 V 2.843540 4.520623 174 V 2.878589 4.677370 175 V 2.888331 4.567133 176 V 2.937282 4.677531 177 V 2.970389 4.504517 178 V 3.145815 5.105370 179 V 4.028667 10.807889 180 V 4.182260 10.211085 181 V 4.204133 10.679778 182 V 4.275298 10.184721 183 V 4.293750 10.399079 184 V 4.418462 10.691719 185 V 4.422059 10.511253 186 V 4.564749 10.565206 187 V 4.570099 10.684286 188 V 4.723817 11.154862 189 V 4.981174 11.893036 Total kinetic energy from orbitals= 4.960199754940D+02 Exact polarizability: 91.660 0.001 87.263 -4.525 0.000 85.072 Approx polarizability: 121.203 0.001 141.886 -5.894 0.002 125.788 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 --- -5.9103 -0.0006 0.0007 0.0008 8.7567 9.6890 Low frequencies --- 82.0123 179.8811 221.6525 Diagonal vibrational polarizability: 11.8390291 3.6652682 7.4599590 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 -- 82.0121 179.8764 221.6521 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1518 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.07 0.03 0.00 0.02 0.00 0.01 0.04 2 6 0.06 -0.12 -0.03 0.07 0.00 0.02 0.03 0.07 0.02 3 6 -0.06 -0.12 0.03 0.07 0.00 0.02 -0.03 0.07 -0.02 4 6 -0.06 -0.03 0.07 0.03 0.00 0.02 0.00 0.01 -0.04 5 6 0.00 0.07 0.11 -0.01 0.00 -0.05 0.08 0.00 0.13 6 6 0.00 0.07 -0.11 -0.01 0.00 -0.05 -0.08 0.00 -0.13 7 1 0.12 -0.04 -0.13 0.03 0.00 0.02 0.01 0.01 0.08 8 1 0.10 -0.17 -0.07 0.10 0.00 0.02 0.04 0.09 0.04 9 1 -0.10 -0.17 0.07 0.10 0.00 0.02 -0.04 0.09 -0.04 10 1 -0.12 -0.04 0.13 0.03 0.00 0.02 -0.01 0.01 -0.08 11 1 0.10 0.22 0.17 -0.06 0.00 -0.05 0.38 0.17 0.22 12 1 0.05 0.00 -0.25 0.02 0.00 -0.09 0.01 -0.19 -0.42 13 1 -0.10 0.22 -0.17 -0.06 0.00 -0.05 -0.38 0.17 -0.22 14 1 -0.05 0.00 0.25 0.02 0.00 -0.09 -0.01 -0.19 0.42 15 6 0.03 -0.04 -0.05 0.00 0.00 0.05 0.01 -0.04 -0.02 16 8 -0.04 0.03 -0.28 0.02 0.02 0.07 0.03 -0.02 0.05 17 6 0.00 0.15 0.00 -0.19 0.00 -0.21 0.00 -0.03 0.00 18 6 -0.03 -0.04 0.05 0.00 0.00 0.05 -0.01 -0.04 0.02 19 1 0.18 -0.10 -0.05 0.00 -0.02 0.04 -0.03 -0.06 -0.03 20 1 0.00 0.40 0.00 -0.64 0.00 -0.16 0.00 -0.07 0.00 21 1 0.00 0.06 0.00 -0.09 0.00 -0.62 0.00 0.01 0.00 22 1 -0.18 -0.10 0.05 0.00 0.02 0.04 0.03 -0.06 0.03 23 8 0.04 0.03 0.28 0.02 -0.02 0.07 -0.03 -0.02 -0.05 4 5 6 A A A Frequencies -- 223.0788 340.8095 349.4029 Red. masses -- 4.2793 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9136 0.1465 1.0230 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.11 0.06 -0.05 0.04 -0.03 0.00 -0.07 2 6 0.20 0.00 0.12 0.04 -0.06 0.03 0.12 0.00 -0.07 3 6 0.20 0.00 0.12 -0.04 -0.06 -0.03 0.12 0.00 -0.07 4 6 -0.02 0.00 0.11 -0.06 -0.05 -0.04 -0.03 0.00 -0.07 5 6 -0.09 0.00 -0.04 -0.04 0.16 -0.04 0.09 0.00 0.13 6 6 -0.09 0.00 -0.04 0.04 0.16 0.04 0.09 0.00 0.13 7 1 -0.02 0.00 0.12 0.29 -0.06 0.03 -0.04 0.00 -0.08 8 1 0.44 0.00 0.14 0.09 -0.03 0.05 0.37 0.00 -0.05 9 1 0.44 0.00 0.14 -0.09 -0.03 -0.05 0.37 0.00 -0.05 10 1 -0.02 0.00 0.12 -0.29 -0.06 -0.03 -0.04 0.00 -0.08 11 1 -0.21 0.00 -0.05 -0.16 0.12 -0.06 0.34 0.00 0.14 12 1 -0.02 0.00 -0.14 0.04 0.26 0.12 -0.05 0.00 0.35 13 1 -0.21 0.00 -0.05 0.16 0.12 0.06 0.34 0.00 0.14 14 1 -0.02 0.00 -0.14 -0.04 0.26 -0.12 -0.05 0.00 0.35 15 6 0.00 0.00 0.06 0.06 -0.18 -0.05 -0.08 -0.01 -0.04 16 8 -0.10 -0.02 -0.19 0.21 0.04 0.10 -0.07 0.00 0.01 17 6 0.01 0.00 -0.04 0.00 0.12 0.00 -0.08 0.00 0.02 18 6 0.00 0.00 0.06 -0.06 -0.18 0.05 -0.08 0.01 -0.04 19 1 0.14 -0.01 0.07 0.05 -0.27 -0.09 -0.12 0.00 -0.04 20 1 0.25 0.00 -0.06 0.00 0.02 0.00 -0.07 0.00 0.02 21 1 -0.04 0.00 0.19 0.00 0.32 0.00 -0.08 0.00 0.02 22 1 0.14 0.01 0.07 -0.05 -0.27 0.09 -0.12 0.00 -0.04 23 8 -0.10 0.02 -0.20 -0.21 0.04 -0.10 -0.07 0.00 0.01 7 8 9 A A A Frequencies -- 408.3570 482.8104 568.3991 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2705 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.05 0.05 0.15 0.02 0.01 -0.03 0.05 -0.16 2 6 0.26 -0.03 0.05 -0.03 0.00 0.00 0.14 0.16 -0.14 3 6 -0.26 -0.03 -0.05 -0.03 0.00 0.00 -0.14 0.16 0.14 4 6 -0.13 -0.05 -0.05 0.15 -0.02 0.01 0.03 0.05 0.16 5 6 -0.09 -0.12 0.01 0.19 -0.01 -0.07 -0.04 -0.08 0.04 6 6 0.09 -0.12 -0.01 0.19 0.01 -0.07 0.04 -0.08 -0.04 7 1 0.01 -0.05 0.04 0.22 0.01 0.01 -0.06 0.06 0.05 8 1 0.52 0.00 0.09 -0.49 0.00 -0.03 0.29 0.03 -0.22 9 1 -0.52 0.00 -0.09 -0.49 0.00 -0.03 -0.29 0.03 0.22 10 1 -0.01 -0.05 -0.04 0.22 -0.01 0.01 0.06 0.06 -0.05 11 1 -0.05 -0.12 0.02 0.14 0.02 -0.06 -0.30 -0.09 0.03 12 1 0.15 -0.06 -0.06 0.18 -0.02 -0.08 -0.10 -0.07 0.19 13 1 0.05 -0.12 -0.02 0.14 -0.02 -0.06 0.30 -0.09 -0.03 14 1 -0.15 -0.06 0.06 0.18 0.02 -0.08 0.10 -0.07 -0.19 15 6 -0.08 0.07 -0.05 -0.03 0.00 0.10 0.09 -0.04 0.08 16 8 -0.05 0.10 0.06 -0.16 -0.01 -0.05 0.10 -0.07 -0.03 17 6 0.00 0.04 0.00 -0.12 0.00 0.04 0.00 0.00 0.00 18 6 0.08 0.07 0.05 -0.03 0.00 0.10 -0.09 -0.04 -0.08 19 1 -0.15 0.04 -0.06 -0.04 -0.04 0.09 0.21 0.03 0.12 20 1 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 21 1 0.00 -0.02 0.00 -0.14 0.00 0.15 0.00 0.13 0.00 22 1 0.15 0.04 0.06 -0.04 0.04 0.09 -0.21 0.03 -0.12 23 8 0.05 0.10 -0.06 -0.16 0.01 -0.05 -0.10 -0.07 0.03 10 11 12 A A A Frequencies -- 641.3400 652.8394 733.9166 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0192 0.0465 38.7852 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.30 0.00 -0.15 0.07 0.03 -0.01 -0.03 0.01 2 6 -0.04 0.01 0.23 0.16 -0.10 0.07 -0.13 0.00 -0.03 3 6 -0.04 -0.01 0.23 -0.16 -0.10 -0.07 -0.13 0.00 -0.03 4 6 -0.02 -0.30 0.00 0.15 0.07 -0.03 -0.01 0.03 0.01 5 6 0.12 -0.04 -0.07 0.17 0.08 -0.08 0.07 0.01 -0.03 6 6 0.12 0.04 -0.07 -0.17 0.08 0.08 0.07 -0.01 -0.03 7 1 -0.06 0.30 -0.04 -0.13 0.06 -0.16 -0.01 -0.03 0.01 8 1 0.23 -0.22 0.10 0.38 -0.09 0.10 0.66 0.03 0.05 9 1 0.23 0.22 0.10 -0.38 -0.09 -0.10 0.66 -0.03 0.05 10 1 -0.06 -0.30 -0.04 0.13 0.06 0.16 -0.01 0.03 0.01 11 1 -0.04 0.03 -0.05 0.12 -0.02 -0.12 -0.03 -0.01 -0.05 12 1 0.09 -0.09 -0.11 -0.28 -0.01 0.19 0.09 -0.06 -0.11 13 1 -0.04 -0.03 -0.05 -0.12 -0.02 0.12 -0.03 0.01 -0.05 14 1 0.09 0.09 -0.11 0.28 -0.01 -0.19 0.09 0.06 -0.11 15 6 -0.08 -0.05 -0.19 0.06 0.09 -0.06 0.04 -0.01 0.05 16 8 0.01 0.01 0.03 0.04 -0.07 -0.03 0.00 -0.06 -0.01 17 6 0.00 0.00 0.01 0.00 -0.08 0.00 -0.03 0.00 0.03 18 6 -0.08 0.05 -0.19 -0.06 0.09 0.06 0.04 0.01 0.05 19 1 -0.07 0.17 -0.10 0.00 0.05 -0.08 0.02 -0.05 0.03 20 1 -0.02 0.00 0.01 0.00 -0.04 0.00 -0.06 0.00 0.03 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 22 1 -0.07 -0.17 -0.10 0.00 0.05 0.08 0.02 0.05 0.03 23 8 0.01 -0.01 0.03 -0.04 -0.07 0.03 0.00 0.06 -0.01 13 14 15 A A A Frequencies -- 744.3318 791.6769 812.5843 Red. masses -- 7.1262 2.1582 4.8431 Frc consts -- 2.3262 0.7970 1.8841 IR Inten -- 3.8498 4.4204 6.3661 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.02 0.05 -0.10 0.05 0.06 0.04 0.03 2 6 -0.08 0.00 0.01 0.02 0.00 0.01 -0.05 -0.04 0.08 3 6 -0.08 0.00 0.01 0.02 0.00 0.01 0.05 -0.04 -0.08 4 6 0.02 0.05 0.02 0.05 0.10 0.05 -0.06 0.04 -0.03 5 6 0.06 0.00 -0.02 0.02 0.02 0.07 -0.17 -0.05 0.05 6 6 0.06 0.00 -0.02 0.02 -0.02 0.07 0.17 -0.05 -0.05 7 1 0.13 -0.05 0.08 0.09 -0.10 0.11 -0.20 0.05 -0.10 8 1 0.36 0.03 0.06 -0.02 0.07 0.05 -0.18 0.04 0.13 9 1 0.36 -0.03 0.06 -0.02 -0.07 0.05 0.18 0.04 -0.13 10 1 0.13 0.05 0.08 0.09 0.10 0.11 0.20 0.05 0.10 11 1 0.01 -0.01 -0.03 -0.31 -0.24 -0.05 -0.06 0.03 0.09 12 1 0.08 -0.02 -0.07 0.19 -0.20 -0.32 0.29 0.05 -0.18 13 1 0.01 0.01 -0.03 -0.31 0.24 -0.05 0.06 0.03 -0.09 14 1 0.08 0.02 -0.07 0.19 0.20 -0.32 -0.29 0.05 0.18 15 6 -0.08 0.14 0.03 -0.02 0.08 -0.15 0.03 0.20 -0.09 16 8 -0.05 0.40 0.03 -0.02 -0.03 0.02 0.18 -0.14 -0.04 17 6 0.15 0.00 -0.13 -0.04 0.00 0.03 0.00 -0.03 0.00 18 6 -0.08 -0.14 0.03 -0.02 -0.08 -0.15 -0.03 0.20 0.09 19 1 0.00 0.01 -0.02 -0.11 0.23 -0.09 0.06 0.23 -0.09 20 1 0.40 0.00 -0.18 -0.09 0.00 0.04 0.00 0.03 0.00 21 1 0.12 0.00 0.04 -0.04 0.00 0.00 0.00 0.30 0.00 22 1 0.00 -0.01 -0.02 -0.11 -0.23 -0.09 -0.06 0.23 0.09 23 8 -0.05 -0.40 0.03 -0.02 0.03 0.02 -0.18 -0.14 0.04 16 17 18 A A A Frequencies -- 834.7062 859.3927 865.8219 Red. masses -- 2.1908 2.7231 2.1319 Frc consts -- 0.8993 1.1849 0.9416 IR Inten -- 0.1418 4.1446 9.1984 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.12 -0.02 -0.06 -0.15 0.01 -0.11 -0.03 0.00 2 6 0.00 0.01 -0.10 0.02 0.04 0.13 0.04 0.00 0.00 3 6 0.00 -0.01 -0.10 -0.02 0.04 -0.13 0.04 0.00 0.00 4 6 0.03 -0.12 -0.02 0.06 -0.15 -0.01 -0.11 0.03 0.00 5 6 -0.02 -0.09 0.11 -0.03 0.05 0.01 0.10 0.13 0.00 6 6 -0.02 0.09 0.11 0.03 0.05 -0.01 0.10 -0.13 0.00 7 1 0.08 0.12 -0.11 -0.06 -0.15 0.00 -0.45 -0.03 -0.01 8 1 0.04 -0.02 -0.12 0.12 0.30 0.32 -0.19 0.03 0.01 9 1 0.04 0.02 -0.12 -0.12 0.30 -0.32 -0.19 -0.03 0.01 10 1 0.08 -0.12 -0.11 0.06 -0.15 0.00 -0.45 0.03 -0.01 11 1 -0.37 -0.35 -0.02 -0.08 0.14 0.05 -0.08 -0.06 -0.09 12 1 0.04 -0.24 -0.23 0.09 0.12 -0.06 0.11 -0.34 -0.17 13 1 -0.37 0.35 -0.02 0.08 0.14 -0.05 -0.08 0.06 -0.09 14 1 0.04 0.24 -0.23 -0.09 0.12 0.06 0.11 0.34 -0.17 15 6 0.00 -0.06 0.07 0.06 0.01 0.16 -0.02 -0.08 0.03 16 8 0.00 0.03 -0.01 -0.02 -0.01 -0.02 0.02 0.02 0.00 17 6 0.00 0.00 -0.01 0.00 0.02 0.00 0.02 0.00 -0.02 18 6 0.00 0.06 0.07 -0.06 0.01 -0.16 -0.02 0.08 0.03 19 1 0.05 -0.13 0.05 0.15 0.23 0.26 0.02 -0.17 0.00 20 1 0.05 0.00 -0.01 0.00 -0.01 0.00 0.06 0.00 -0.02 21 1 0.00 0.00 0.02 0.00 0.03 0.00 0.02 0.00 0.00 22 1 0.05 0.13 0.05 -0.15 0.23 -0.26 0.02 0.17 0.00 23 8 0.00 -0.03 -0.01 0.02 -0.01 0.02 0.02 -0.02 0.00 19 20 21 A A A Frequencies -- 916.2193 959.8024 971.3718 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2340 0.0114 0.7733 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.06 -0.03 0.02 -0.11 -0.13 -0.02 0.00 0.01 2 6 0.01 0.02 0.01 -0.01 -0.04 0.15 -0.11 0.00 -0.03 3 6 -0.01 0.02 -0.01 -0.01 0.04 0.15 0.11 0.00 0.03 4 6 0.10 -0.06 0.03 0.02 0.11 -0.13 0.02 0.00 -0.01 5 6 -0.04 0.02 0.12 -0.01 -0.07 0.02 -0.02 0.00 0.00 6 6 0.04 0.02 -0.12 -0.01 0.07 0.02 0.02 0.00 0.00 7 1 -0.26 -0.06 -0.03 0.10 -0.12 -0.41 -0.06 0.00 0.04 8 1 -0.08 0.08 0.05 0.00 -0.04 0.17 0.69 -0.04 0.00 9 1 0.08 0.08 -0.05 0.00 0.04 0.17 -0.69 -0.04 0.00 10 1 0.26 -0.06 0.03 0.10 0.12 -0.41 0.06 0.00 -0.04 11 1 -0.42 0.12 0.13 0.06 -0.30 -0.07 0.03 0.02 0.01 12 1 -0.09 0.10 0.15 0.00 0.00 -0.06 0.06 0.02 -0.05 13 1 0.42 0.12 -0.13 0.06 0.30 -0.07 -0.03 0.02 -0.01 14 1 0.09 0.10 -0.15 0.00 0.00 -0.06 -0.06 0.02 0.05 15 6 0.00 0.00 -0.13 -0.02 -0.05 0.02 0.00 0.00 -0.01 16 8 -0.02 0.06 0.01 0.01 0.00 -0.01 0.00 0.01 0.00 17 6 0.00 -0.12 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 18 6 0.00 0.00 0.13 -0.02 0.05 0.02 0.00 0.00 0.01 19 1 0.00 -0.17 -0.20 -0.11 -0.30 -0.10 0.00 -0.02 -0.02 20 1 0.00 -0.06 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 21 1 0.00 -0.25 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 22 1 0.00 -0.17 0.20 -0.11 0.30 -0.10 0.00 -0.02 0.02 23 8 0.02 0.06 -0.01 0.01 0.00 -0.01 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 997.5409 999.6180 1003.2423 Red. masses -- 3.1319 4.9523 2.1892 Frc consts -- 1.8362 2.9156 1.2982 IR Inten -- 52.1186 9.9742 3.6453 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 -0.02 -0.07 0.01 0.02 -0.09 -0.08 0.08 2 6 -0.02 -0.02 0.06 0.01 0.01 -0.02 0.06 0.01 -0.13 3 6 0.02 -0.02 -0.06 0.01 -0.01 -0.02 -0.06 0.01 0.13 4 6 0.05 0.05 0.02 -0.07 -0.01 0.02 0.09 -0.08 -0.08 5 6 0.00 -0.01 0.08 0.07 -0.07 -0.02 -0.04 0.05 -0.05 6 6 0.00 -0.01 -0.08 0.07 0.07 -0.02 0.04 0.05 0.05 7 1 -0.17 0.05 -0.12 0.17 0.00 0.14 -0.32 -0.07 0.27 8 1 0.08 0.05 0.11 -0.07 0.04 0.00 -0.10 -0.17 -0.26 9 1 -0.08 0.05 -0.11 -0.07 -0.04 0.00 0.10 -0.17 0.26 10 1 0.17 0.05 0.12 0.17 0.00 0.14 0.32 -0.07 -0.27 11 1 -0.25 0.02 0.08 0.07 -0.16 -0.05 0.12 0.14 -0.01 12 1 -0.14 -0.01 0.14 -0.01 -0.11 -0.01 0.22 0.14 -0.17 13 1 0.25 0.02 -0.08 0.07 0.16 -0.05 -0.12 0.14 0.01 14 1 0.14 -0.01 -0.14 -0.01 0.11 -0.01 -0.22 0.14 0.17 15 6 -0.11 -0.05 0.00 -0.22 0.13 0.11 -0.02 0.02 -0.01 16 8 -0.05 -0.11 0.04 0.05 -0.15 0.01 -0.02 -0.04 0.01 17 6 0.00 0.29 0.00 0.26 0.00 -0.20 0.00 0.07 0.00 18 6 0.11 -0.05 0.00 -0.22 -0.13 0.11 0.02 0.02 0.01 19 1 -0.39 -0.01 0.00 -0.27 0.19 0.13 -0.13 0.05 -0.01 20 1 0.00 0.16 0.00 0.18 0.00 -0.19 0.00 0.03 0.00 21 1 0.00 0.37 0.00 0.28 0.00 -0.25 0.00 0.11 0.00 22 1 0.39 -0.01 0.00 -0.27 -0.19 0.13 0.13 0.05 0.01 23 8 0.05 -0.11 -0.04 0.05 0.15 0.01 0.02 -0.04 -0.01 25 26 27 A A A Frequencies -- 1035.0221 1050.6224 1055.8834 Red. masses -- 3.8595 2.7360 2.4468 Frc consts -- 2.4360 1.7793 1.6073 IR Inten -- 0.7100 7.1383 8.9906 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.21 0.05 0.16 0.00 0.02 0.04 0.05 -0.12 2 6 0.03 -0.09 0.08 -0.03 0.00 -0.01 -0.01 -0.01 0.05 3 6 -0.03 -0.09 -0.08 -0.03 0.00 -0.01 -0.01 0.01 0.05 4 6 0.10 0.21 -0.05 0.16 0.00 0.02 0.04 -0.05 -0.12 5 6 -0.14 -0.03 0.01 -0.06 0.13 0.04 -0.04 0.15 0.03 6 6 0.14 -0.03 -0.01 -0.06 -0.13 0.04 -0.04 -0.15 0.03 7 1 -0.26 0.22 0.16 0.14 0.00 0.06 0.15 0.04 -0.12 8 1 -0.04 -0.18 0.01 0.13 0.02 0.02 0.04 -0.26 -0.10 9 1 0.04 -0.18 -0.01 0.13 -0.02 0.02 0.04 0.26 -0.10 10 1 0.26 0.22 -0.16 0.14 0.00 0.06 0.15 -0.04 -0.12 11 1 0.05 0.02 0.04 -0.17 0.37 0.12 -0.06 0.05 -0.02 12 1 0.25 0.01 -0.15 0.06 0.07 0.01 -0.21 -0.45 0.08 13 1 -0.05 0.02 -0.04 -0.17 -0.37 0.12 -0.06 -0.05 -0.02 14 1 -0.25 0.01 0.15 0.06 -0.07 0.01 -0.21 0.45 0.08 15 6 0.10 -0.11 0.10 -0.13 -0.10 -0.02 0.06 0.11 0.05 16 8 -0.04 0.04 0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 17 6 0.00 -0.02 0.00 0.05 0.00 -0.06 0.01 0.00 0.00 18 6 -0.10 -0.11 -0.10 -0.13 0.10 -0.02 0.06 -0.11 0.05 19 1 0.11 -0.27 0.04 -0.20 -0.36 -0.13 -0.01 0.22 0.09 20 1 0.00 -0.08 0.00 0.13 0.00 -0.07 -0.04 0.00 0.00 21 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 -0.05 22 1 -0.11 -0.27 -0.04 -0.20 0.36 -0.13 -0.01 -0.22 0.09 23 8 0.04 0.04 -0.01 0.02 0.02 0.00 -0.02 0.02 0.00 28 29 30 A A A Frequencies -- 1108.6950 1114.8393 1140.4477 Red. masses -- 6.9745 1.7386 2.7904 Frc consts -- 5.0511 1.2732 2.1383 IR Inten -- 18.0137 0.1838 165.7684 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.01 0.03 0.01 0.11 -0.03 0.00 0.00 2 6 -0.03 0.00 -0.03 -0.01 -0.03 -0.01 0.01 0.00 0.00 3 6 0.03 0.00 0.03 0.01 -0.03 0.01 0.01 0.00 0.00 4 6 -0.06 -0.02 0.01 -0.03 0.01 -0.11 -0.03 0.00 0.00 5 6 -0.01 -0.02 0.00 0.05 0.00 0.11 0.01 0.00 -0.01 6 6 0.01 -0.02 0.00 -0.05 0.00 -0.11 0.01 0.00 -0.01 7 1 0.25 -0.02 0.03 0.17 0.02 0.44 0.23 0.00 0.19 8 1 0.02 0.07 0.02 0.01 -0.18 -0.11 -0.02 -0.03 -0.02 9 1 -0.02 0.07 -0.02 -0.01 -0.18 0.11 -0.02 0.03 -0.02 10 1 -0.25 -0.02 -0.03 -0.17 0.02 -0.44 0.23 0.00 0.19 11 1 0.00 -0.05 -0.01 -0.26 -0.10 0.05 0.03 -0.02 -0.02 12 1 0.04 0.04 -0.01 -0.17 0.13 0.18 -0.07 -0.14 0.03 13 1 0.00 -0.05 0.01 0.26 -0.10 -0.05 0.03 0.02 -0.02 14 1 -0.04 0.04 0.01 0.17 0.13 -0.18 -0.07 0.14 0.03 15 6 0.37 0.03 -0.19 0.02 0.03 0.05 -0.10 0.05 0.03 16 8 -0.18 -0.08 0.11 0.00 0.00 -0.02 0.11 0.05 -0.11 17 6 0.00 0.22 0.00 0.00 -0.02 0.00 -0.08 0.00 0.24 18 6 -0.37 0.03 0.19 -0.02 0.03 -0.05 -0.10 -0.05 0.03 19 1 0.23 0.23 -0.11 0.01 0.16 0.09 0.00 -0.22 -0.08 20 1 0.00 -0.30 0.00 0.00 -0.05 0.00 -0.56 0.00 0.27 21 1 0.00 -0.12 0.00 0.00 0.07 0.00 0.09 0.00 -0.34 22 1 -0.23 0.23 0.11 -0.01 0.16 -0.09 0.00 0.22 -0.08 23 8 0.18 -0.08 -0.11 0.00 0.00 0.02 0.11 -0.05 -0.11 31 32 33 A A A Frequencies -- 1152.8564 1175.9755 1195.8836 Red. masses -- 1.0374 1.3439 1.7399 Frc consts -- 0.8123 1.0950 1.4660 IR Inten -- 1.5710 14.4121 112.9324 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.04 0.00 -0.01 0.05 0.00 -0.01 2 6 0.00 0.02 -0.01 0.00 -0.01 0.00 -0.01 -0.02 0.00 3 6 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 0.02 0.00 4 6 0.00 -0.02 0.00 0.04 0.00 -0.01 0.05 0.00 -0.01 5 6 0.01 0.01 0.00 -0.01 0.00 0.02 -0.01 0.01 0.02 6 6 0.01 -0.01 0.00 -0.01 0.00 0.02 -0.01 -0.01 0.02 7 1 0.07 0.01 -0.30 -0.29 0.00 -0.16 -0.30 -0.01 -0.17 8 1 -0.02 0.49 0.31 0.02 -0.10 -0.05 0.03 -0.10 -0.05 9 1 -0.02 -0.49 0.31 0.02 0.10 -0.05 0.03 0.10 -0.05 10 1 0.07 -0.01 -0.30 -0.29 0.00 -0.16 -0.30 0.01 -0.17 11 1 -0.07 0.13 0.04 -0.04 0.03 0.03 0.03 -0.05 -0.01 12 1 -0.06 -0.09 0.03 0.16 0.23 -0.08 0.13 0.19 -0.06 13 1 -0.07 -0.13 0.04 -0.04 -0.03 0.03 0.03 0.05 -0.01 14 1 -0.06 0.09 0.03 0.16 -0.23 -0.08 0.13 -0.19 -0.06 15 6 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.08 0.02 0.04 16 8 0.01 0.01 -0.01 -0.04 0.01 -0.02 0.09 0.01 -0.03 17 6 0.00 0.00 0.02 0.12 0.00 0.06 -0.13 0.00 0.00 18 6 -0.01 0.00 0.00 0.00 0.01 0.01 -0.08 -0.02 0.04 19 1 0.05 0.15 0.07 -0.02 0.18 0.09 0.03 0.36 0.18 20 1 -0.05 0.00 0.02 -0.41 0.00 0.12 0.27 0.00 -0.06 21 1 0.02 0.00 -0.04 0.27 0.00 -0.45 -0.22 0.00 0.32 22 1 0.05 -0.15 0.07 -0.02 -0.18 0.09 0.03 -0.36 0.18 23 8 0.01 -0.01 -0.01 -0.04 -0.01 -0.02 0.09 -0.01 -0.03 34 35 36 A A A Frequencies -- 1212.2290 1223.0175 1262.4153 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6957 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.02 0.00 0.00 0.00 0.07 0.00 0.01 2 6 0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 4 6 -0.07 0.02 0.02 0.00 0.00 0.00 -0.07 0.00 -0.01 5 6 0.05 -0.03 0.01 0.00 0.00 0.00 0.06 0.01 0.04 6 6 0.05 0.03 0.01 0.00 0.00 0.00 -0.06 0.01 -0.04 7 1 0.21 -0.04 -0.30 0.01 0.00 0.04 -0.42 0.00 -0.14 8 1 -0.04 -0.22 -0.13 0.00 -0.01 0.00 0.00 0.03 0.01 9 1 -0.04 0.22 -0.13 0.00 -0.01 0.00 0.00 0.03 -0.01 10 1 0.21 0.04 -0.30 -0.01 0.00 -0.04 0.42 0.00 0.14 11 1 -0.30 0.40 0.15 0.00 -0.01 0.00 0.06 -0.30 -0.08 12 1 0.10 0.06 -0.05 0.00 0.01 0.00 0.09 0.38 -0.01 13 1 -0.30 -0.40 0.15 0.00 -0.01 0.00 -0.06 -0.30 0.08 14 1 0.10 -0.06 -0.05 0.00 0.01 0.00 -0.09 0.38 0.01 15 6 0.01 0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.03 16 8 0.01 0.00 0.00 0.02 -0.02 0.03 0.00 0.00 0.01 17 6 -0.02 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 18 6 0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 19 1 0.02 -0.02 -0.01 0.01 0.09 0.03 0.10 -0.17 -0.03 20 1 0.03 0.00 -0.01 0.00 0.68 0.00 0.00 0.01 0.00 21 1 -0.03 0.00 0.04 0.00 -0.71 0.00 0.00 -0.02 0.00 22 1 0.02 0.02 -0.01 -0.01 0.09 -0.03 -0.10 -0.17 0.03 23 8 0.01 0.00 0.00 -0.02 -0.02 -0.03 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 1271.8328 1284.1736 1326.5222 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.10 0.09 0.01 -0.02 0.00 -0.01 0.04 2 6 0.01 0.04 0.02 -0.01 -0.01 0.02 0.00 0.00 -0.02 3 6 0.01 -0.04 0.02 0.01 -0.01 -0.02 0.00 0.00 0.02 4 6 -0.03 -0.05 -0.10 -0.09 0.01 0.02 0.00 -0.01 -0.04 5 6 0.01 0.01 0.04 0.04 -0.01 -0.06 0.01 -0.03 -0.01 6 6 0.01 -0.01 0.04 -0.04 -0.01 0.06 -0.01 -0.03 0.01 7 1 -0.14 0.06 0.22 -0.38 0.02 0.26 0.20 -0.02 -0.13 8 1 -0.04 0.20 0.13 0.00 -0.02 0.02 0.00 0.03 -0.01 9 1 -0.04 -0.20 0.13 0.00 -0.02 -0.02 0.00 0.03 0.01 10 1 -0.14 -0.06 0.22 0.38 0.02 -0.26 -0.20 -0.02 0.13 11 1 -0.15 0.10 0.06 -0.17 0.42 0.09 -0.13 0.18 0.06 12 1 0.27 0.32 -0.14 -0.11 -0.19 0.02 0.01 -0.01 -0.01 13 1 -0.15 -0.10 0.06 0.17 0.42 -0.09 0.13 0.18 -0.06 14 1 0.27 -0.32 -0.14 0.11 -0.19 -0.02 -0.01 -0.01 0.01 15 6 0.04 0.10 0.03 0.01 0.00 0.00 0.03 0.08 0.07 16 8 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.02 0.01 17 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 18 6 0.04 -0.10 0.03 -0.01 0.00 0.00 -0.03 0.08 -0.07 19 1 -0.19 -0.24 -0.13 0.11 -0.03 0.00 -0.01 -0.56 -0.20 20 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.20 0.00 21 1 -0.05 0.00 0.07 0.00 0.00 0.00 0.00 0.04 0.00 22 1 -0.19 0.24 -0.13 -0.11 -0.03 0.00 0.01 -0.56 0.20 23 8 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.01 40 41 42 A A A Frequencies -- 1344.2445 1357.9274 1359.2483 Red. masses -- 1.3238 1.2298 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5667 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 -0.03 0.02 0.00 -0.04 0.01 -0.10 2 6 0.00 -0.04 -0.04 0.00 0.00 -0.01 0.00 -0.03 0.02 3 6 0.00 -0.04 0.04 0.00 0.00 -0.01 0.00 -0.03 -0.02 4 6 -0.01 -0.01 0.02 -0.03 -0.02 0.00 0.04 0.01 0.10 5 6 -0.06 0.07 0.03 -0.02 0.07 0.01 0.04 -0.04 -0.02 6 6 0.06 0.07 -0.03 -0.02 -0.07 0.01 -0.04 -0.04 0.02 7 1 -0.09 0.00 0.26 0.22 0.01 -0.13 0.19 0.03 0.42 8 1 -0.01 0.26 0.17 0.00 0.00 -0.01 0.00 0.09 0.10 9 1 0.01 0.26 -0.17 0.00 0.00 -0.01 0.00 0.09 -0.10 10 1 0.09 0.00 -0.26 0.22 -0.01 -0.13 -0.19 0.03 -0.42 11 1 0.20 -0.27 -0.09 0.15 -0.16 -0.07 0.01 0.00 0.00 12 1 -0.20 -0.31 0.11 0.19 0.20 -0.12 0.20 0.33 -0.11 13 1 -0.20 -0.27 0.09 0.15 0.16 -0.07 -0.01 0.00 0.00 14 1 0.20 -0.31 -0.11 0.19 -0.20 -0.12 -0.20 0.33 0.11 15 6 -0.01 0.03 0.01 -0.04 0.03 -0.01 -0.05 0.02 -0.03 16 8 -0.01 -0.01 0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.02 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 6 0.01 0.03 -0.01 -0.04 -0.03 -0.01 0.05 0.02 0.03 19 1 0.10 -0.16 -0.06 0.52 -0.11 -0.03 0.24 -0.09 -0.05 20 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.11 0.00 21 1 0.00 0.06 0.00 0.02 0.00 -0.02 0.00 0.16 0.00 22 1 -0.10 -0.16 0.06 0.52 0.11 -0.03 -0.24 -0.09 0.05 23 8 0.01 -0.01 -0.01 -0.01 0.02 0.02 0.01 -0.01 -0.02 43 44 45 A A A Frequencies -- 1369.1218 1377.1697 1416.8256 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1175 1.6946 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 0.06 0.00 0.02 -0.01 0.04 0.11 2 6 0.00 -0.04 -0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 3 6 0.00 -0.04 0.06 0.00 0.01 0.00 0.00 0.01 -0.02 4 6 -0.01 0.02 0.02 0.06 0.00 0.02 -0.01 -0.04 0.11 5 6 0.02 -0.02 -0.01 0.01 -0.05 -0.01 -0.02 0.05 -0.01 6 6 -0.02 -0.02 0.01 0.01 0.05 -0.01 -0.02 -0.05 -0.01 7 1 0.01 0.02 0.13 -0.41 0.00 -0.13 -0.01 0.03 -0.41 8 1 -0.02 0.31 0.19 0.01 -0.02 -0.01 0.00 -0.02 -0.04 9 1 0.02 0.31 -0.19 0.01 0.02 -0.01 0.00 0.02 -0.04 10 1 -0.01 0.02 -0.13 -0.41 0.00 -0.13 -0.01 -0.03 -0.41 11 1 -0.04 0.05 0.01 -0.08 0.10 0.05 0.16 -0.20 -0.09 12 1 0.07 0.11 -0.05 -0.17 -0.18 0.09 0.03 0.07 0.01 13 1 0.04 0.05 -0.01 -0.08 -0.10 0.05 0.16 0.20 -0.09 14 1 -0.07 0.11 0.05 -0.17 0.18 0.09 0.03 -0.07 0.01 15 6 0.05 0.00 0.02 -0.03 0.10 -0.01 0.04 0.06 0.00 16 8 0.03 0.02 -0.03 -0.01 -0.02 0.02 0.01 0.00 -0.01 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 6 -0.05 0.00 -0.02 -0.03 -0.10 -0.01 0.04 -0.06 0.00 19 1 -0.53 0.02 -0.02 0.31 -0.29 -0.16 -0.42 -0.18 -0.13 20 1 0.00 -0.17 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 21 1 0.00 -0.20 0.00 -0.01 0.00 0.01 -0.03 0.00 0.05 22 1 0.53 0.02 0.02 0.31 0.29 -0.16 -0.42 0.18 -0.13 23 8 -0.03 0.02 0.03 -0.01 0.02 0.02 0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1429.9321 1457.1106 1517.7663 Red. masses -- 1.6319 1.2829 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5458 10.9667 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.09 -0.01 0.00 0.01 0.01 -0.01 -0.01 2 6 0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 0.01 0.04 -0.09 0.01 0.00 -0.01 -0.01 -0.01 0.01 5 6 0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 0.02 6 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 -0.02 7 1 0.00 0.04 -0.23 0.04 0.00 0.01 -0.01 -0.01 0.01 8 1 -0.01 0.39 0.18 0.00 0.02 0.01 0.00 -0.03 -0.01 9 1 0.01 0.39 -0.18 0.00 0.02 -0.01 0.00 -0.03 0.01 10 1 0.00 0.04 0.23 -0.04 0.00 -0.01 0.01 -0.01 -0.01 11 1 -0.08 0.19 0.07 0.01 0.02 0.01 0.42 0.24 0.13 12 1 0.01 0.07 0.04 -0.02 0.00 0.03 -0.13 0.24 0.41 13 1 0.08 0.19 -0.07 -0.01 0.02 -0.01 -0.42 0.24 -0.13 14 1 -0.01 0.07 -0.04 0.02 0.00 -0.03 0.13 0.24 -0.41 15 6 -0.04 -0.04 -0.01 -0.05 0.02 0.01 0.01 0.00 0.00 16 8 -0.01 0.00 0.01 0.03 -0.01 -0.02 0.00 0.00 0.00 17 6 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.00 0.00 18 6 0.04 -0.04 0.01 0.05 0.02 -0.01 -0.01 0.00 0.00 19 1 0.35 0.18 0.10 0.21 -0.08 -0.01 -0.04 -0.01 -0.01 20 1 0.00 0.11 0.00 0.00 -0.71 0.00 0.00 0.02 0.00 21 1 0.00 0.13 0.00 0.00 -0.60 0.00 0.00 0.01 0.00 22 1 -0.35 0.18 -0.10 -0.21 -0.08 0.01 0.04 -0.01 0.01 23 8 0.01 0.00 -0.01 -0.03 -0.01 0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1536.8564 1580.6874 1693.7288 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6230 IR Inten -- 3.5014 4.5878 1.2298 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 -0.06 0.00 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.45 0.05 3 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.45 0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 5 6 -0.04 -0.04 0.02 0.00 0.00 0.00 0.01 -0.01 0.00 6 6 -0.04 0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 7 1 -0.02 0.01 -0.01 0.00 0.00 -0.01 0.02 -0.07 -0.28 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 -0.12 -0.41 9 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 0.12 -0.41 10 1 -0.02 -0.01 -0.01 0.00 0.00 -0.01 0.02 0.07 -0.28 11 1 0.42 0.24 0.14 0.01 0.00 0.00 -0.07 0.00 -0.01 12 1 0.12 -0.24 -0.41 0.00 0.00 0.00 -0.03 0.00 0.06 13 1 0.42 -0.24 0.14 0.01 0.00 0.00 -0.07 0.00 -0.01 14 1 0.12 0.24 -0.41 0.00 0.00 0.00 -0.03 0.00 0.06 15 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 16 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.07 0.00 0.05 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 19 1 -0.03 -0.01 0.00 -0.02 -0.01 -0.01 0.05 0.02 0.01 20 1 -0.01 0.00 0.00 0.70 0.00 -0.05 0.04 0.00 0.00 21 1 0.00 0.00 0.01 0.16 0.00 -0.69 0.01 0.00 -0.05 22 1 -0.03 0.01 0.00 -0.02 0.01 -0.01 0.05 -0.02 0.01 23 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.0884 3042.4314 3046.0049 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7862 1.1458 32.8098 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 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.01 0.02 -0.03 0.01 0.02 -0.03 6 6 0.00 0.00 0.00 -0.01 0.02 0.03 -0.01 0.02 0.03 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 11 1 0.00 0.00 0.00 -0.02 -0.17 0.46 -0.02 -0.15 0.42 12 1 0.00 0.00 0.00 0.13 -0.06 0.10 0.14 -0.06 0.10 13 1 0.00 0.00 0.00 0.02 -0.17 -0.46 0.02 -0.15 -0.42 14 1 0.00 0.00 0.00 -0.13 -0.06 -0.10 -0.14 -0.06 -0.10 15 6 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 0.02 -0.04 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 0.02 0.04 19 1 0.00 -0.01 0.04 0.04 0.18 -0.44 -0.03 -0.19 0.47 20 1 0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.04 -0.04 0.18 0.44 0.03 -0.19 -0.47 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9070 3061.7907 3075.8328 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1611 IR Inten -- 6.0188 102.5447 88.4860 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 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.02 0.02 -0.03 -0.01 -0.02 0.02 0.00 0.00 0.00 6 6 0.02 -0.02 -0.03 -0.01 0.02 0.02 0.00 0.00 0.00 7 1 0.00 -0.02 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.02 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 11 1 -0.02 -0.18 0.49 0.01 0.12 -0.33 0.00 -0.01 0.02 12 1 -0.18 0.07 -0.12 0.15 -0.06 0.10 -0.02 0.01 -0.01 13 1 -0.02 0.18 0.49 0.01 -0.12 -0.33 0.00 0.01 0.02 14 1 -0.18 -0.07 -0.12 0.15 0.06 0.10 -0.02 -0.01 -0.01 15 6 0.00 -0.01 0.03 0.00 -0.02 0.04 0.00 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.08 0.00 -0.05 18 6 0.00 0.01 0.03 0.00 0.02 0.04 0.00 0.00 -0.01 19 1 0.03 0.16 -0.37 0.04 0.21 -0.50 -0.01 -0.05 0.12 20 1 0.00 0.00 0.05 0.01 0.00 0.10 0.02 0.00 0.31 21 1 0.06 0.00 0.02 0.16 0.00 0.04 0.89 0.00 0.25 22 1 0.03 -0.16 -0.37 0.04 -0.21 -0.50 -0.01 0.05 0.12 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3093.4934 3098.4098 3100.0050 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4457 68.4003 10.5898 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 5 6 0.04 0.01 0.04 -0.02 -0.01 -0.02 0.00 0.00 -0.01 6 6 -0.04 0.01 -0.04 0.02 -0.01 0.02 0.00 0.00 -0.01 7 1 0.00 0.30 -0.01 0.01 0.63 -0.02 0.01 0.68 -0.02 8 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 -0.03 0.03 9 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 0.03 0.03 10 1 0.00 0.30 0.01 -0.01 0.63 0.02 0.01 -0.68 -0.02 11 1 0.02 0.08 -0.22 0.00 -0.02 0.05 -0.01 -0.04 0.12 12 1 0.47 -0.21 0.30 -0.24 0.10 -0.15 0.03 -0.01 0.02 13 1 -0.02 0.08 0.22 0.00 -0.02 -0.05 -0.01 0.04 0.12 14 1 -0.47 -0.21 -0.30 0.24 0.10 0.15 0.03 0.01 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 -0.04 0.10 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.01 22 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 0.04 0.10 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3113.2511 3185.5506 3207.6969 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5160 7.6406 26.1226 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 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 3 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.04 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 8 1 0.00 0.01 -0.01 -0.04 -0.39 0.58 -0.04 -0.40 0.58 9 1 0.00 -0.01 -0.01 0.04 -0.39 -0.58 -0.04 0.40 0.58 10 1 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 11 1 -0.02 -0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.51 -0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.51 0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.02 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 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.378511552.737301703.80710 X 0.99969 0.00000 -0.02509 Y 0.00000 1.00000 -0.00011 Z 0.02509 0.00011 0.99969 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.6 (Joules/Mol) 125.50110 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 118.00 258.80 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.66 817.80 922.74 939.29 1055.94 1070.93 1139.05 1169.13 1200.95 1236.47 1245.72 1318.23 1380.94 1397.59 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.16 1604.00 1640.85 1658.70 1691.96 1720.61 1744.12 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.75 1955.65 1969.86 1981.44 2038.49 2057.35 2096.45 2183.72 2211.19 2274.25 2436.89 4340.91 4377.37 4382.52 4396.76 4405.23 4425.43 4450.84 4457.92 4460.21 4479.27 4583.29 4615.15 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418691 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150360D-76 -76.822868 -176.891190 Total V=0 0.147901D+16 15.169971 34.930148 Vib (Bot) 0.372502D-90 -90.428872 -208.220172 Vib (Bot) 1 0.251034D+01 0.399733 0.920420 Vib (Bot) 2 0.111665D+01 0.047918 0.110335 Vib (Bot) 3 0.891787D+00 -0.049739 -0.114528 Vib (Bot) 4 0.885548D+00 -0.052788 -0.121549 Vib (Bot) 5 0.544556D+00 -0.263957 -0.607784 Vib (Bot) 6 0.528247D+00 -0.277163 -0.638191 Vib (Bot) 7 0.433786D+00 -0.362725 -0.835205 Vib (Bot) 8 0.345566D+00 -0.461469 -1.062571 Vib (Bot) 9 0.271198D+00 -0.566713 -1.304906 Vib (V=0) 0.366409D+02 1.563967 3.601166 Vib (V=0) 1 0.305965D+01 0.485672 1.118302 Vib (V=0) 2 0.172348D+01 0.236407 0.544347 Vib (V=0) 3 0.152239D+01 0.182526 0.420282 Vib (V=0) 4 0.151695D+01 0.180972 0.416704 Vib (V=0) 5 0.123928D+01 0.093171 0.214534 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150095 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002413 -0.000024009 -0.000057497 2 6 -0.000000992 0.000042538 0.000020902 3 6 -0.000000990 -0.000042496 0.000020923 4 6 -0.000002261 0.000023964 -0.000057548 5 6 0.000011440 0.000031178 0.000011037 6 6 0.000011488 -0.000031205 0.000010956 7 1 -0.000002292 0.000014733 0.000005211 8 1 -0.000001171 -0.000010587 0.000005269 9 1 -0.000001170 0.000010596 0.000005274 10 1 -0.000002297 -0.000014732 0.000005212 11 1 -0.000003093 -0.000002555 0.000004366 12 1 -0.000009502 0.000003071 -0.000003367 13 1 -0.000003094 0.000002554 0.000004363 14 1 -0.000009512 -0.000003074 -0.000003354 15 6 0.000054401 -0.000080581 -0.000014174 16 8 -0.000044485 -0.000011956 0.000043200 17 6 0.000005872 -0.000000025 -0.000061327 18 6 0.000054445 0.000080612 -0.000014073 19 1 0.000007937 -0.000006591 0.000004842 20 1 -0.000010459 0.000000007 -0.000002605 21 1 -0.000015307 -0.000000010 0.000024351 22 1 0.000007941 0.000006580 0.000004856 23 8 -0.000044487 0.000011987 0.000043185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080612 RMS 0.000026399 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065111 RMS 0.000011324 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32977 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53274 Angle between quadratic step and forces= 65.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015085 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 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R2 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R3 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R4 2.92778 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R5 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R6 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R7 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R8 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R9 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R10 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R11 2.92778 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R12 2.94038 0.00002 0.00000 0.00012 0.00012 2.94050 R13 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R14 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R15 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R16 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R17 2.69281 0.00006 0.00000 0.00020 0.00020 2.69301 R18 2.93626 -0.00007 0.00000 -0.00039 -0.00039 2.93587 R19 2.07314 -0.00001 0.00000 -0.00001 -0.00001 2.07312 R20 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R21 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 R22 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R23 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R24 2.07314 -0.00001 0.00000 -0.00001 -0.00001 2.07312 R25 2.69281 0.00006 0.00000 0.00020 0.00020 2.69301 A1 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A2 1.96493 0.00000 0.00000 -0.00007 -0.00007 1.96487 A3 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A4 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A5 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A6 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A7 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A8 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A9 2.16504 0.00001 0.00000 0.00009 0.00009 2.16512 A10 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A11 2.16504 0.00001 0.00000 0.00009 0.00009 2.16512 A12 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A13 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A14 1.96493 0.00000 0.00000 -0.00007 -0.00007 1.96487 A15 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A16 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A17 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A18 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A19 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A20 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A21 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A22 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A23 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A24 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A25 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A26 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A27 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A28 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A29 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A30 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A31 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A32 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A33 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A34 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A35 1.87229 0.00001 0.00000 0.00002 0.00002 1.87232 A36 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A37 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A38 1.92907 0.00000 0.00000 -0.00005 -0.00005 1.92901 A39 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A40 1.88556 -0.00001 0.00000 0.00008 0.00008 1.88564 A41 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 A42 1.92907 0.00000 0.00000 -0.00005 -0.00005 1.92901 A43 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A44 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A45 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A46 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A47 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A48 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A49 1.87229 0.00001 0.00000 0.00002 0.00002 1.87232 A50 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 D1 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D2 -2.13453 0.00000 0.00000 0.00005 0.00005 -2.13448 D3 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D4 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D5 -0.99705 0.00001 0.00000 0.00003 0.00003 -0.99702 D6 2.14370 0.00000 0.00000 0.00001 0.00001 2.14371 D7 -0.95471 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D8 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D9 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D10 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D11 -0.99745 0.00000 0.00000 0.00001 0.00001 -0.99744 D12 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D13 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D14 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D15 -1.04197 0.00000 0.00000 -0.00005 -0.00005 -1.04202 D16 0.94626 0.00000 0.00000 0.00002 0.00002 0.94628 D17 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D18 -1.09630 0.00000 0.00000 -0.00002 -0.00002 -1.09633 D19 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D20 1.06475 0.00000 0.00000 0.00006 0.00006 1.06481 D21 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D22 3.10406 0.00000 0.00000 -0.00009 -0.00009 3.10397 D23 -1.03109 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D24 1.06150 0.00000 0.00000 -0.00013 -0.00013 1.06137 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D27 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D30 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D31 0.99705 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D32 2.13453 0.00000 0.00000 -0.00005 -0.00005 2.13448 D33 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D34 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D35 0.95471 0.00001 0.00000 0.00007 0.00007 0.95478 D36 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D37 -1.16828 0.00000 0.00000 0.00006 0.00006 -1.16822 D38 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D39 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D40 0.99745 0.00000 0.00000 0.00000 0.00000 0.99744 D41 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D42 1.04197 0.00000 0.00000 0.00005 0.00005 1.04203 D43 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D44 1.09630 0.00000 0.00000 0.00002 0.00002 1.09633 D45 -0.94626 0.00000 0.00000 -0.00003 -0.00003 -0.94628 D46 -3.09430 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D47 3.12585 0.00000 0.00000 -0.00001 -0.00001 3.12585 D48 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D49 -1.06475 0.00000 0.00000 -0.00006 -0.00006 -1.06481 D50 -1.06150 0.00000 0.00000 0.00013 0.00013 -1.06137 D51 -3.10406 0.00000 0.00000 0.00008 0.00008 -3.10397 D52 1.03109 0.00000 0.00000 0.00008 0.00008 1.03116 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10440 0.00000 0.00000 -0.00001 -0.00001 -2.10441 D55 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D56 -2.10975 0.00000 0.00000 0.00004 0.00004 -2.10971 D57 2.06904 0.00000 0.00000 0.00003 0.00003 2.06907 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D62 -1.86416 -0.00001 0.00000 -0.00047 -0.00047 -1.86463 D63 0.22450 0.00000 0.00000 -0.00040 -0.00040 0.22410 D64 2.30601 -0.00001 0.00000 -0.00039 -0.00039 2.30562 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 -2.12051 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D67 2.13730 0.00000 0.00000 -0.00006 -0.00006 2.13724 D68 -2.13731 0.00000 0.00000 0.00006 0.00006 -2.13724 D69 2.02538 0.00000 0.00000 0.00005 0.00005 2.02542 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 2.12050 0.00000 0.00000 0.00001 0.00001 2.12052 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02538 0.00000 0.00000 -0.00005 -0.00005 -2.02542 D74 1.73776 0.00000 0.00000 0.00063 0.00063 1.73839 D75 -2.43387 -0.00001 0.00000 0.00037 0.00037 -2.43350 D76 -0.37484 0.00001 0.00000 0.00068 0.00068 -0.37417 D77 0.37484 -0.00001 0.00000 -0.00068 -0.00068 0.37417 D78 -1.73776 0.00000 0.00000 -0.00063 -0.00063 -1.73839 D79 2.43387 0.00001 0.00000 -0.00037 -0.00037 2.43350 D80 1.86416 0.00001 0.00000 0.00046 0.00046 1.86463 D81 -0.22450 0.00000 0.00000 0.00040 0.00040 -0.22410 D82 -2.30601 0.00001 0.00000 0.00039 0.00039 -2.30562 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001286 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-5.878514D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,18) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3387 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0867 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0867 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5573 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0939 -DE/DX = 0.0 ! ! R11 R(4,15) 1.5493 -DE/DX = 0.0 ! ! R12 R(5,6) 1.556 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0974 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0941 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0941 -DE/DX = 0.0 ! ! R16 R(6,13) 1.0974 -DE/DX = 0.0 ! ! R17 R(15,16) 1.425 -DE/DX = 0.0001 ! ! R18 R(15,18) 1.5538 -DE/DX = -0.0001 ! ! R19 R(15,19) 1.0971 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4135 -DE/DX = 0.0 ! ! R21 R(17,20) 1.0997 -DE/DX = 0.0 ! ! R22 R(17,21) 1.0968 -DE/DX = 0.0 ! ! R23 R(17,23) 1.4135 -DE/DX = 0.0 ! ! R24 R(18,22) 1.0971 -DE/DX = 0.0 ! ! R25 R(18,23) 1.425 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 108.2598 -DE/DX = 0.0 ! ! A2 A(2,1,7) 112.5824 -DE/DX = 0.0 ! ! A3 A(2,1,18) 108.8345 -DE/DX = 0.0 ! ! A4 A(6,1,7) 111.0691 -DE/DX = 0.0 ! ! A5 A(6,1,18) 106.0767 -DE/DX = 0.0 ! ! A6 A(7,1,18) 109.7826 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.4404 -DE/DX = 0.0 ! ! A8 A(1,2,8) 121.5122 -DE/DX = 0.0 ! ! A9 A(3,2,8) 124.0474 -DE/DX = 0.0 ! ! A10 A(2,3,4) 114.4404 -DE/DX = 0.0 ! ! A11 A(2,3,9) 124.0474 -DE/DX = 0.0 ! ! A12 A(4,3,9) 121.5122 -DE/DX = 0.0 ! ! A13 A(3,4,5) 108.2598 -DE/DX = 0.0 ! ! A14 A(3,4,10) 112.5824 -DE/DX = 0.0 ! ! A15 A(3,4,15) 108.8345 -DE/DX = 0.0 ! ! A16 A(5,4,10) 111.0691 -DE/DX = 0.0 ! ! A17 A(5,4,15) 106.0767 -DE/DX = 0.0 ! ! A18 A(10,4,15) 109.7826 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.3727 -DE/DX = 0.0 ! ! A20 A(4,5,11) 109.5385 -DE/DX = 0.0 ! ! A21 A(4,5,14) 109.2239 -DE/DX = 0.0 ! ! A22 A(6,5,11) 110.8462 -DE/DX = 0.0 ! ! A23 A(6,5,14) 110.98 -DE/DX = 0.0 ! ! A24 A(11,5,14) 106.8328 -DE/DX = 0.0 ! ! A25 A(1,6,5) 109.3727 -DE/DX = 0.0 ! ! A26 A(1,6,12) 109.224 -DE/DX = 0.0 ! ! A27 A(1,6,13) 109.5385 -DE/DX = 0.0 ! ! A28 A(5,6,12) 110.98 -DE/DX = 0.0 ! ! A29 A(5,6,13) 110.8462 -DE/DX = 0.0 ! ! A30 A(12,6,13) 106.8328 -DE/DX = 0.0 ! ! A31 A(4,15,16) 113.7505 -DE/DX = 0.0 ! ! A32 A(4,15,18) 109.5189 -DE/DX = 0.0 ! ! A33 A(4,15,19) 109.3554 -DE/DX = 0.0 ! ! A34 A(16,15,18) 104.9215 -DE/DX = 0.0 ! ! A35 A(16,15,19) 107.2745 -DE/DX = 0.0 ! ! A36 A(18,15,19) 111.9964 -DE/DX = 0.0 ! ! A37 A(15,16,17) 108.7576 -DE/DX = 0.0 ! ! A38 A(16,17,20) 110.5274 -DE/DX = 0.0 ! ! A39 A(16,17,21) 108.8078 -DE/DX = 0.0 ! ! A40 A(16,17,23) 108.0348 -DE/DX = 0.0 ! ! A41 A(20,17,21) 110.0783 -DE/DX = 0.0 ! ! A42 A(20,17,23) 110.5274 -DE/DX = 0.0 ! ! A43 A(21,17,23) 108.8078 -DE/DX = 0.0 ! ! A44 A(1,18,15) 109.5189 -DE/DX = 0.0 ! ! A45 A(1,18,22) 109.3555 -DE/DX = 0.0 ! ! A46 A(1,18,23) 113.7505 -DE/DX = 0.0 ! ! A47 A(15,18,22) 111.9964 -DE/DX = 0.0 ! ! A48 A(15,18,23) 104.9215 -DE/DX = 0.0 ! ! A49 A(22,18,23) 107.2745 -DE/DX = 0.0 ! ! A50 A(17,23,18) 108.7576 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 57.749 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -122.2997 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.0751 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.8762 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) -57.1265 -DE/DX = 0.0 ! ! D6 D(18,1,2,8) 122.8248 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -54.7007 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 66.9376 -DE/DX = 0.0 ! ! D9 D(2,1,6,13) -176.3722 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -178.7878 -DE/DX = 0.0 ! ! D11 D(7,1,6,12) -57.1495 -DE/DX = 0.0 ! ! D12 D(7,1,6,13) 59.5407 -DE/DX = 0.0 ! ! D13 D(18,1,6,5) 61.9709 -DE/DX = 0.0 ! ! D14 D(18,1,6,12) -176.3908 -DE/DX = 0.0 ! ! D15 D(18,1,6,13) -59.7006 -DE/DX = 0.0 ! ! D16 D(2,1,18,15) 54.2165 -DE/DX = 0.0 ! ! D17 D(2,1,18,22) 177.2901 -DE/DX = 0.0 ! ! D18 D(2,1,18,23) -62.8135 -DE/DX = 0.0 ! ! D19 D(6,1,18,15) -62.068 -DE/DX = 0.0 ! ! D20 D(6,1,18,22) 61.0056 -DE/DX = 0.0 ! ! D21 D(6,1,18,23) -179.098 -DE/DX = 0.0 ! ! D22 D(7,1,18,15) 177.8495 -DE/DX = 0.0 ! ! D23 D(7,1,18,22) -59.0769 -DE/DX = 0.0 ! ! D24 D(7,1,18,23) 60.8195 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,3,9) 179.9499 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) -179.9499 -DE/DX = 0.0 ! ! D28 D(8,2,3,9) 0.0 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -57.749 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 179.0751 -DE/DX = 0.0 ! ! D31 D(2,3,4,15) 57.1265 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) 122.2997 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) -0.8762 -DE/DX = 0.0 ! ! D34 D(9,3,4,15) -122.8248 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 54.7008 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 176.3722 -DE/DX = 0.0 ! ! D37 D(3,4,5,14) -66.9376 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) 178.7878 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -59.5407 -DE/DX = 0.0 ! ! D40 D(10,4,5,14) 57.1495 -DE/DX = 0.0 ! ! D41 D(15,4,5,6) -61.9709 -DE/DX = 0.0 ! ! D42 D(15,4,5,11) 59.7006 -DE/DX = 0.0 ! ! D43 D(15,4,5,14) 176.3908 -DE/DX = 0.0 ! ! D44 D(3,4,15,16) 62.8136 -DE/DX = 0.0 ! ! D45 D(3,4,15,18) -54.2165 -DE/DX = 0.0 ! ! D46 D(3,4,15,19) -177.2901 -DE/DX = 0.0 ! ! D47 D(5,4,15,16) 179.0981 -DE/DX = 0.0 ! ! D48 D(5,4,15,18) 62.0681 -DE/DX = 0.0 ! ! D49 D(5,4,15,19) -61.0055 -DE/DX = 0.0 ! ! D50 D(10,4,15,16) -60.8194 -DE/DX = 0.0 ! ! D51 D(10,4,15,18) -177.8494 -DE/DX = 0.0 ! ! D52 D(10,4,15,19) 59.077 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D54 D(4,5,6,12) -120.5731 -DE/DX = 0.0 ! ! D55 D(4,5,6,13) 120.8796 -DE/DX = 0.0 ! ! D56 D(11,5,6,1) -120.8797 -DE/DX = 0.0 ! ! D57 D(11,5,6,12) 118.5472 -DE/DX = 0.0 ! ! D58 D(11,5,6,13) 0.0 -DE/DX = 0.0 ! ! D59 D(14,5,6,1) 120.5731 -DE/DX = 0.0 ! ! D60 D(14,5,6,12) 0.0 -DE/DX = 0.0 ! ! D61 D(14,5,6,13) -118.5473 -DE/DX = 0.0 ! ! D62 D(4,15,16,17) -106.8086 -DE/DX = 0.0 ! ! D63 D(18,15,16,17) 12.8631 -DE/DX = 0.0 ! ! D64 D(19,15,16,17) 132.1247 -DE/DX = 0.0 ! ! D65 D(4,15,18,1) -0.0001 -DE/DX = 0.0 ! ! D66 D(4,15,18,22) -121.496 -DE/DX = 0.0 ! ! D67 D(4,15,18,23) 122.4584 -DE/DX = 0.0 ! ! D68 D(16,15,18,1) -122.4586 -DE/DX = 0.0 ! ! D69 D(16,15,18,22) 116.0455 -DE/DX = 0.0 ! ! D70 D(16,15,18,23) -0.0001 -DE/DX = 0.0 ! ! D71 D(19,15,18,1) 121.4959 -DE/DX = 0.0 ! ! D72 D(19,15,18,22) -0.0001 -DE/DX = 0.0 ! ! D73 D(19,15,18,23) -116.0456 -DE/DX = 0.0 ! ! D74 D(15,16,17,20) 99.5665 -DE/DX = 0.0 ! ! D75 D(15,16,17,21) -139.4507 -DE/DX = 0.0 ! ! D76 D(15,16,17,23) -21.477 -DE/DX = 0.0 ! ! D77 D(16,17,23,18) 21.4769 -DE/DX = 0.0 ! ! D78 D(20,17,23,18) -99.5666 -DE/DX = 0.0 ! ! D79 D(21,17,23,18) 139.4506 -DE/DX = 0.0 ! ! D80 D(1,18,23,17) 106.8087 -DE/DX = 0.0 ! ! D81 D(15,18,23,17) -12.8629 -DE/DX = 0.0 ! ! D82 D(22,18,23,17) -132.1246 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-291|Freq|RB3LYP|6-31G(d)|C9H12O2|NA2615|14- Dec-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,0.7744116399,-1.294515172,0.110 1132796|C,0.6753980524,-0.6694971328,1.4822429273|C,0.6753108892,0.669 2509875,1.4823949763|C,0.7742432828,1.2945935735,0.1104073794|C,2.0771 807872,0.778190937,-0.5683908515|C,2.0772817879,-0.7777889821,-0.56856 78748|H,0.7556719304,-2.3877675235,0.1441379452|H,0.6098727158,-1.2779 954769,2.3801544691|H,0.6097063625,1.2775367932,2.3804447351|H,0.75536 14958,2.3878357246,0.1446803201|H,2.1373135966,1.1688500391,-1.5921894 021|H,2.9445244146,-1.1695408774,-0.0286095953|H,2.1374648997,-1.16820 72786,-1.592455325|H,2.9443723173,1.1699325384,-0.0283430498|C,-0.3976 283281,0.7769629298,-0.7608890195|O,-1.6838659764,1.1437483748,-0.2693 561034|C,-2.3015768592,-0.0001794527,0.2855676076|C,-0.3975277317,-0.7 768389706,-0.7610648734|H,-0.3066561094,1.1879834562,-1.7739627255|H,- 2.2000743712,-0.0002959983,1.3806175597|H,-3.3620341133,-0.0002168743, 0.005728408|H,-0.3065035532,-1.18761829,-1.7742317631|O,-1.6837171296, -1.1439023273,-0.2696130239||Version=EM64W-G09RevD.01|State=1-A|HF=-50 0.5857096|RMSD=2.102e-009|RMSF=2.640e-005|ZeroPoint=0.1999987|Thermal= 0.2081319|Dipole=0.6591725,0.0000389,0.0345834|DipoleDeriv=0.0037352,0 .0171798,0.0101638,0.0060849,0.2031663,0.0436452,-0.0423106,0.0067741, -0.0596464,-0.2304487,0.0033993,-0.0293912,-0.0202858,0.0032641,-0.002 5338,-0.0072004,-0.0045455,0.1218829,-0.230451,-0.0034228,-0.0293926,0 .0202571,0.0032643,0.0025032,-0.0071964,0.0045175,0.1218846,0.0037377, -0.0172079,0.0101657,-0.0061012,0.2031745,-0.0435845,-0.0423113,-0.006 7198,-0.0596582,0.0929328,0.0474809,0.0029142,-0.0041146,0.037364,0.01 6024,-0.0142164,0.0028827,0.1428006,0.0929385,-0.0474744,0.0029055,0.0 04125,0.0373627,-0.0160476,-0.014215,-0.0029085,0.1427962,0.0149418,-0 .0151828,0.0049786,0.0002736,-0.165287,0.0018375,-0.0045487,0.0125059, 0.0207974,0.1282749,-0.0055872,0.0167233,-0.0024793,-0.0011055,0.06672 ,0.0072717,0.0604273,-0.0916783,0.1282739,0.0056002,0.0167333,0.002494 4,-0.0010756,-0.0666973,0.0072801,-0.0604057,-0.0917071,0.0149399,0.01 52051,0.0049823,-0.0002491,-0.1652818,-0.0018791,-0.0045471,-0.0125487 ,0.0207942,0.0348091,-0.0076974,0.0136178,-0.0049892,-0.0116354,0.0437 128,0.0516096,0.1022303,-0.150179,-0.117537,0.0615368,-0.0450643,0.040 8236,-0.014018,0.0152638,-0.0797608,0.0521707,0.0105693,0.0348074,0.00 77003,0.0136252,0.0049834,-0.0116005,-0.0436795,0.051624,-0.1021921,-0 .1502123,-0.1175236,-0.0615399,-0.0450763,-0.0408188,-0.0140159,-0.015 2752,-0.0797634,-0.0521866,0.0105539,0.7968418,0.025244,-0.0779144,-0. 0976086,0.1355962,0.0394304,-0.077099,-0.024513,0.3723599,-1.0203752,- 0.1108806,0.1937016,-0.059729,-0.5959353,0.08618,0.2996881,0.0868192,- 0.4485507,0.955976,0.0000261,-0.1634238,0.0000445,0.8366923,0.0000021, -0.3290254,-0.0000089,0.7257841,0.7968317,-0.025141,-0.0779154,0.09771 18,0.1356088,-0.0394939,-0.0770808,0.0244498,0.3723572,-0.0430396,-0.0 039392,0.0197094,-0.0104026,-0.0020324,0.051481,0.0230935,0.0976439,-0 .1675113,-0.0124381,0.0000057,-0.0352881,-0.000007,-0.0371898,0.000019 3,0.075873,0.0000267,-0.2295599,-0.263789,-0.0000162,-0.0202097,-0.000 0117,0.0215551,0.0000008,-0.059986,-0.0000017,0.0022584,-0.0430415,0.0 039294,0.0197168,0.0103918,-0.0019969,-0.051441,0.0231085,-0.0976035,- 0.1675453,-1.020397,0.110782,0.1937384,0.0596067,-0.5958741,-0.086188, 0.299713,-0.086814,-0.4485901|Polar=91.6601792,0.0007921,87.262674,-4. 5249053,-0.0000435,85.0718329|PG=C01 [X(C9H12O2)]|NImag=0||0.39019386, -0.00113006,0.65711814,-0.00299830,0.01621625,0.45026994,-0.06572026,0 .00349469,0.00759790,0.15218426,0.00454287,-0.11486094,-0.03415182,0.0 0733559,0.82987705,0.00711933,-0.04309162,-0.17748702,-0.03207827,-0.0 9425336,0.59707210,0.00364619,0.00245609,0.00016076,-0.05588428,0.0013 4425,0.00362640,0.15218608,0.00185801,-0.02087080,-0.02455519,-0.00128 286,-0.53418400,0.00185548,-0.00741636,0.82983205,0.00043442,-0.033652 86,0.00300415,0.00362644,-0.00195022,-0.11356506,-0.03209194,0.0943016 4,0.59711496,-0.00990897,-0.00024870,0.00050704,0.00364670,-0.00185507 ,0.00042972,-0.06571900,-0.00453798,0.00711244,0.39019301,0.00024757,- 0.00408726,0.00075998,-0.00245304,-0.02088479,0.03364724,-0.00348971,- 0.11487932,0.04310696,0.00109609,0.65712594,0.00050698,-0.00075900,-0. 00902201,0.00015715,0.02454978,0.00301737,0.00759218,0.03416708,-0.177 46940,-0.00299569,-0.01616955,0.45026229,0.00242118,-0.02739831,-0.004 21471,0.00265113,0.00451311,0.00041964,-0.00405155,-0.00656181,0.01243 923,-0.12586449,0.01917529,0.02096257,0.50999182,-0.01231936,-0.016955 16,0.01003151,-0.00100599,-0.00566978,-0.00092167,-0.01014796,0.008178 49,-0.00252850,0.01431401,-0.08653685,-0.00402413,0.06650048,0.4488874 5,0.00078637,0.01309728,-0.00042829,-0.00003576,-0.00010880,-0.0020881 3,0.02716995,-0.00149905,-0.02367279,0.02694979,-0.01055690,-0.0835389 7,0.05887845,-0.03268808,0.57290428,-0.12586007,-0.01918522,0.02095772 ,-0.00405365,0.00655742,0.01244036,0.00265159,-0.00451209,0.00041850,0 .00241601,0.02740172,-0.00420706,-0.07935313,0.00483633,-0.00124312,0. 51000899,-0.01432520,-0.08654440,0.00402612,0.01014005,0.00817968,0.00 253748,0.00100715,-0.00567051,0.00092085,0.01232171,-0.01694468,-0.010 03588,-0.00482557,-0.16123958,0.00073338,-0.06650559,0.44885480,0.0269 4547,0.01055971,-0.08353599,0.02717182,0.00150974,-0.02367171,-0.00003 550,0.00010796,-0.00208793,0.00079088,-0.01310083,-0.00043367,-0.00124 412,-0.00075216,-0.07990055,0.05885908,0.03266768,0.57291946,-0.047448 84,-0.00462371,0.00019756,-0.00105900,0.00264074,-0.00037714,0.0010612 1,0.00015166,0.00066502,-0.00070611,0.00017398,0.00010828,-0.00467301, -0.00034875,0.00292128,0.00008853,-0.02914788,0.00070883,0.05149655,-0 .00328777,-0.31516598,0.00648266,-0.00020374,-0.01010334,0.00200519,0. 00016765,-0.00005537,-0.00281783,0.00002440,0.00097182,-0.00001379,-0. 00108700,0.00086801,0.00066256,0.00014623,-0.00764794,0.00032471,0.004 34241,0.33884569,-0.00047810,0.00904914,-0.05111103,-0.00059807,-0.033 01183,0.00269659,0.00055266,-0.00159659,-0.00669578,-0.00002596,-0.000 10272,-0.00065310,0.00268380,0.00018171,-0.00045836,-0.00032795,0.0141 2141,-0.00083315,0.00019428,-0.00860777,0.05655059,0.00394583,-0.00106 414,0.00121243,-0.03491043,-0.01025504,0.01623385,0.00540859,0.0005675 6,-0.00013721,0.01139933,0.00007658,0.00093803,-0.00030114,0.00138716, -0.00150115,-0.00110528,-0.00083268,0.00031268,-0.00003120,-0.00000403 ,-0.00008844,0.02352775,0.00038399,0.01014148,-0.01194271,-0.00932585, -0.14506047,0.12866232,-0.00223533,-0.01121287,0.02960421,0.00026630,- 0.00544306,-0.00256292,0.00039039,-0.00024456,-0.00029350,-0.00037391, -0.00045600,-0.00141593,-0.00004815,0.00087531,0.00083666,0.01053834,0 .15097711,0.00058689,0.01506763,-0.01315879,0.01593984,0.13227023,-0.2 5183635,0.00014428,-0.00222500,0.00449043,0.00061815,-0.00017972,0.001 58397,-0.00006892,-0.00042660,0.00013287,-0.00125711,-0.00138241,-0.00 224640,-0.00009706,-0.00027490,0.00141032,-0.01753174,-0.14185836,0.26 122219,0.01139938,-0.00007460,0.00093768,0.00540837,-0.00056536,-0.000 13348,-0.03491296,0.01026569,0.01625292,0.00394573,0.00106305,0.001211 14,-0.00110543,0.00083252,0.00031268,-0.00030091,-0.00138683,-0.001501 51,0.00039083,-0.00001157,0.00002479,-0.00693931,0.00007546,-0.0005237 4,0.02353046,-0.00026425,-0.00544373,0.00256145,0.00223744,-0.01120643 ,-0.02960780,0.00933656,-0.14499859,-0.12863589,-0.00038492,0.01014227 ,0.01194816,0.00037411,-0.00045648,0.00141637,-0.00039039,-0.00024496, 0.00029322,0.00015763,-0.00058187,-0.00180290,-0.00007641,0.00125588,0 .00049524,-0.01055092,0.15090985,0.00061806,0.00017820,0.00158459,0.00 014449,0.00222145,0.00448421,0.01595918,-0.13224381,-0.25189561,0.0005 8876,-0.01506227,-0.01315948,-0.00125720,0.00138265,-0.00224576,-0.000 06907,0.00042650,0.00013303,0.00002704,0.00014542,0.00009663,-0.000523 69,-0.00049520,0.00082273,-0.01755260,0.14183097,0.26128662,-0.0007060 8,-0.00017422,0.00010823,0.00106125,-0.00015167,0.00066462,-0.00105865 ,-0.00263952,-0.00037748,-0.04744986,0.00465847,0.00019944,0.00008476, 0.02914873,0.00071549,-0.00467320,0.00034736,0.00292144,0.00011306,-0. 00002703,0.00001062,0.00039085,-0.00015751,0.00002702,-0.00003118,0.00 004805,-0.00009707,0.05149761,-0.00002463,0.00097175,0.00001417,-0.000 16763,-0.00005641,0.00281942,0.00020506,-0.01011069,-0.00200814,0.0033 2270,-0.31516138,-0.00654262,-0.00014516,-0.00764089,-0.00032615,0.001 08568,0.00086839,-0.00066188,0.00002705,-0.00000491,-0.00001307,0.0000 1170,-0.00058226,-0.00014557,0.00000394,0.00087544,0.00027477,-0.00437 984,0.33884059,-0.00002597,0.00010309,-0.00065308,0.00055241,0.0015981 7,-0.00669478,-0.00060233,0.03300884,0.00270362,-0.00047620,-0.0091091 7,-0.05111455,-0.00032615,-0.01412300,-0.00083642,0.00268407,-0.000181 06,-0.00045855,0.00001063,0.00001303,0.00019011,0.00002456,0.00180275, 0.00009701,-0.00008834,-0.00083679,0.00141019,0.00019223,0.00867193,0. 05655447,-0.00100120,-0.00001411,0.00063442,0.00022192,-0.00067531,0.0 0037877,-0.00406638,0.00256360,0.00131162,-0.00258332,-0.01007211,0.02 733498,-0.05059419,-0.00605524,0.00809449,-0.00057039,0.00087436,0.000 02942,-0.00011392,-0.00007182,-0.00006213,0.00034374,-0.00011779,-0.00 007339,-0.00011259,-0.00048375,0.00085155,0.00102105,0.00016669,-0.000 59445,0.05279869,0.00082076,-0.00353059,0.00010464,0.00052022,-0.00012 089,-0.00121915,0.00227725,0.00007707,-0.00011838,0.00046508,0.0041877 0,-0.01149906,-0.00601615,-0.07906812,0.08409615,-0.00046844,-0.012135 39,0.02792789,-0.00113165,-0.00028355,0.00048618,-0.00013091,0.0000887 6,0.00004236,-0.00013457,0.00011691,-0.00028956,-0.00068596,0.00031807 ,0.00006723,0.00422282,0.08836895,0.00031797,-0.00050188,0.00033216,0. 00024047,-0.00071230,-0.00048697,0.00295603,-0.00093515,-0.00036687,0. 00110296,0.00456615,-0.01340954,0.00907151,0.08529973,-0.27371198,-0.0 0070807,-0.00316909,0.00250977,-0.00000773,0.00000519,-0.00002985,-0.0 0028806,0.00009897,0.00004413,0.00023159,0.00025968,-0.00042366,-0.000 05543,-0.00047824,0.00018068,-0.01258381,-0.08993290,0.29746897,-0.023 87271,0.00891067,-0.01281705,0.00119787,-0.00136443,-0.00156694,0.0005 4635,0.00111652,-0.00040558,-0.00012635,0.00010660,0.00101669,0.002727 06,-0.00263500,0.00059516,-0.21317654,0.07652611,-0.10664542,0.0010763 3,-0.00035962,-0.00027556,-0.00022654,0.00008044,0.00023953,-0.0001101 2,0.00004495,0.00004348,-0.00005244,0.00002651,0.00008936,0.00005676,- 0.00041727,0.00049742,0.23181262,-0.01065815,0.00417844,-0.00674119,0. 00042017,0.00019152,-0.00074654,-0.00015091,-0.00005847,0.00035732,-0. 00087453,-0.00382327,0.00133021,0.02376163,-0.01331181,0.01518490,0.07 531476,-0.07907378,0.04630119,0.00044723,0.00047959,-0.00055562,0.0001 2654,0.00006426,0.00000235,0.00001165,0.00005774,-0.00010784,0.0010377 7,-0.00025844,-0.00055408,0.00077443,-0.00375896,-0.00012489,-0.077558 08,0.08991068,0.01434461,-0.00595321,0.00709285,0.00069221,-0.00007442 ,0.00146005,-0.00031780,0.00010463,-0.00005267,0.00020873,-0.00076172, 0.00017579,0.00199325,-0.00155223,-0.00007461,-0.10821318,0.04671010,- 0.11858150,-0.00095703,-0.00026354,0.00043734,0.00004028,0.00012436,0. 00008755,0.00003164,-0.00001470,-0.00000901,0.00009108,-0.00007382,-0. 00007434,0.00018952,0.00051773,0.00054001,0.11453427,-0.05059258,0.124 36380,-0.00258457,0.01006502,0.02733580,-0.00406575,-0.00256443,0.0013 1103,0.00022190,0.00067527,0.00037876,-0.00100109,0.00001429,0.0006344 3,-0.00057032,-0.00087279,0.00003284,-0.05059568,0.00605681,0.00810659 ,0.00102098,-0.00016646,-0.00059447,-0.00011267,0.00048353,0.00085162, 0.00034371,0.00011784,-0.00007336,-0.00011407,0.00007186,-0.00006206,0 .00106990,-0.00017049,0.00005998,0.00249222,-0.00966494,-0.02579130,0. 05279967,-0.00046621,0.00418738,0.01150663,-0.00227847,0.00007620,0.00 011865,-0.00052023,-0.00012131,0.00121928,-0.00082050,-0.00353077,-0.0 0010544,0.00047005,-0.01212989,-0.02793121,0.00601770,-0.07902778,-0.0 8405076,0.00068607,0.00031805,-0.00006728,0.00013449,0.00011698,0.0002 8979,0.00013101,0.00008883,-0.00004236,0.00113167,-0.00028329,-0.00048 625,0.00017046,0.00123914,-0.00004656,-0.00131274,0.00425742,0.0108106 4,-0.00422442,0.08832682,0.00110346,-0.00456201,-0.01340799,0.00295538 ,0.00093564,-0.00036662,0.00024026,0.00071241,-0.00048654,0.00031771,0 .00050104,0.00033225,-0.00070838,0.00316567,0.00250414,0.00908382,-0.0 8525423,-0.27375050,-0.00005534,0.00047826,0.00018078,0.00023166,-0.00 025953,-0.00042365,-0.00028801,-0.00009900,0.00004410,-0.00000747,-0.0 0000524,-0.00002996,0.00006002,0.00004640,0.00197337,0.00063495,-0.005 36652,-0.01571291,-0.01259633,0.08988366,0.29750985,-0.00012647,-0.000 10636,0.00101685,0.00054645,-0.00111636,-0.00040579,0.00119769,0.00136 495,-0.00156671,-0.02387289,-0.00891140,-0.01282002,-0.21315679,-0.076 51927,-0.10665687,0.00272983,0.00263697,0.00059771,-0.00005231,-0.0000 2651,0.00008929,-0.00011011,-0.00004498,0.00004345,-0.00022651,-0.0000 8053,0.00023952,0.00107635,0.00035976,-0.00027555,0.00249081,0.0013123 6,0.00063456,0.00150501,0.00018991,0.00032458,0.00005681,0.00041765,0. 00049750,0.23179243,0.00087494,-0.00382303,-0.00133097,0.00015108,-0.0 0005847,-0.00035739,-0.00042024,0.00019147,0.00074607,0.01065128,0.004 17578,0.00673883,-0.07530755,-0.07907237,-0.04630612,-0.02375994,-0.01 331143,-0.01518786,-0.00103776,-0.00025872,0.00055405,-0.00001168,0.00 005771,0.00010786,-0.00012659,0.00006426,-0.00000233,-0.00044693,0.000 47939,0.00055560,0.00967058,0.00426009,0.00537115,-0.00018995,0.001609 43,-0.00003683,-0.00077398,-0.00375892,0.00012398,0.07755035,0.0899077 8,0.00020884,0.00076083,0.00017566,-0.00031772,-0.00010466,-0.00005278 ,0.00069215,0.00007421,0.00146023,0.01434623,0.00595440,0.00709575,-0. 10822426,-0.04671521,-0.11860266,0.00198760,0.00154945,-0.00007772,0.0 0009084,0.00007379,-0.00007420,0.00003163,0.00001472,-0.00000898,0.000 04027,-0.00012436,0.00008752,-0.00095717,0.00026343,0.00043752,-0.0257 8769,-0.01080943,-0.01571416,0.00032450,0.00003684,0.00160611,0.000189 41,-0.00051868,0.00053992,0.11454540,0.05059972,0.12438684,0.00194757, 0.02308818,0.00157324,0.00107119,-0.00489401,0.00113069,0.00161410,0.0 0976202,-0.01008076,-0.09610441,-0.02549494,-0.03232211,-0.03486220,-0 .00370834,-0.00735672,0.00008002,0.00034188,-0.00140334,-0.00341343,0. 00031422,-0.00299330,-0.00019601,-0.00077581,0.00014060,-0.00094862,-0 .00114783,0.00287010,-0.00045294,0.00073109,0.00068158,0.00044658,-0.0 0049503,-0.00167169,0.00013370,-0.00091155,0.00016663,0.00016302,-0.00 049577,-0.00044306,-0.00172096,0.00125804,0.00107701,0.45811875,0.0114 4922,-0.01362028,0.01110977,0.00063357,-0.00598506,-0.00058577,0.01034 036,0.00922220,-0.00068638,-0.01689172,-0.09508119,-0.01143008,0.00761 350,0.00475680,0.00628562,0.00102017,-0.00032500,-0.00026503,-0.000611 38,0.00102286,-0.00058798,-0.00149440,-0.00030724,-0.00080581,-0.00111 889,-0.00063847,0.00147016,-0.02813508,-0.01070842,-0.02087224,-0.0009 5450,0.00014748,0.00011300,-0.00089188,-0.00017606,0.00009500,0.000528 13,-0.00010542,-0.00050602,0.00279422,-0.00094048,-0.00082807,0.026878 44,0.47055923,-0.00241485,0.02002350,0.00053210,0.00136891,-0.00034069 ,-0.00093084,-0.02302354,-0.00273873,-0.03230901,-0.03721369,-0.017859 68,-0.10581987,0.00965994,0.00497847,0.01005352,0.00064669,0.00016104, 0.00156072,-0.00360725,0.00150289,-0.00185129,0.00131795,-0.00046063,0 .00020371,-0.00073285,0.00175517,-0.00273083,-0.00135219,-0.00045864,- 0.00102925,0.00227146,0.00049748,-0.00031927,0.00001476,-0.00020643,-0 .00033802,-0.00023333,-0.00055279,-0.00030423,0.00438594,-0.00175829,- 0.00232886,-0.02860312,-0.08895811,0.57843937,0.00134582,0.00236424,0. 00018906,0.00115986,0.00116985,-0.00030156,0.00055488,-0.00278237,0.00 435810,-0.03832143,0.01237553,0.01069939,-0.00493965,-0.00470738,-0.00 718397,0.00100905,-0.00164621,0.00054404,-0.00092565,0.00058822,-0.000 72311,-0.00038757,0.00046358,-0.00031201,-0.00009720,0.00032827,-0.000 91438,0.00245399,-0.00019149,0.00081642,0.00102466,0.00007155,-0.00005 761,0.00023410,0.00049158,-0.00024651,0.00000812,0.00025604,0.00013754 ,-0.00271009,0.00143015,0.00162472,-0.15984862,0.05023952,0.04627779,0 .35540173,-0.00061063,-0.00320295,-0.00110619,0.00018536,0.00016942,-0 .00139047,-0.00026498,-0.00025767,0.00140520,-0.00673617,0.00690313,0. 00672376,-0.00275959,-0.00079620,-0.00282764,-0.00044284,-0.00037647,0 .00090347,0.00089098,0.00023816,0.00085925,-0.00017648,0.00032465,0.00 011800,0.00017141,0.00021061,0.00007823,0.00149650,0.00157594,0.001246 53,0.00041933,0.00012635,-0.00050082,0.00044055,0.00035636,-0.00010671 ,-0.00019832,0.00014079,0.00014750,-0.00110870,0.00078693,0.00007160,0 .02019529,-0.09431227,0.00414499,0.00747974,0.33835923,-0.00074340,-0. 00163861,-0.00072047,-0.00005817,-0.00117192,-0.00002839,0.00021088,0. 00153842,0.00149226,-0.00613941,0.00347584,0.01055881,-0.00182259,-0.0 0065356,-0.00061398,-0.00005251,0.00019853,-0.00036717,0.00067326,-0.0 0018219,0.00050045,0.00023436,-0.00015044,0.00023234,0.00027548,-0.000 14659,0.00095595,0.00030810,0.00044240,0.00022771,-0.00073529,-0.00015 024,0.00044746,0.00002083,-0.00012749,0.00009204,-0.00010224,0.0000063 9,0.00011999,-0.00026516,-0.00002361,0.00056676,0.04757360,-0.01047719 ,-0.07762523,-0.13901978,-0.06138085,0.15826863,-0.00236000,-0.0008710 7,0.00188039,-0.00216205,-0.00070956,-0.00077472,-0.00216220,0.0007093 0,-0.00077423,-0.00236061,0.00087075,0.00188065,-0.00099863,-0.0000716 1,-0.00021723,-0.00099845,0.00007132,-0.00021689,0.00044336,-0.0001437 4,0.00038102,0.00020540,-0.00015879,0.00025991,0.00020541,0.00015882,0 .00025993,0.00044345,0.00014380,0.00038109,0.00002094,-0.00003320,-0.0 0014275,0.00003342,-0.00014843,-0.00001232,0.00002088,0.00003327,-0.00 014270,0.00003325,0.00014853,-0.00001223,-0.03856680,-0.02573425,0.022 22815,-0.11156221,-0.01643837,0.03211790,0.66254731,-0.00389791,-0.003 15881,0.00070970,-0.00053127,0.00093258,0.00257571,0.00053076,0.000933 74,-0.00257582,0.00389874,-0.00315811,-0.00071061,0.00150725,0.0016373 3,0.00250471,-0.00150741,0.00163772,-0.00250403,0.00091063,-0.00069490 ,0.00031165,0.00025710,-0.00050970,-0.00019850,-0.00025689,-0.00050969 ,0.00019858,-0.00091049,-0.00069493,-0.00031169,-0.00041934,-0.0002266 6,0.00028211,-0.00114438,-0.00068849,0.00044022,0.00041931,-0.00022658 ,-0.00028217,0.00114463,-0.00068825,-0.00044044,-0.03849753,0.00908251 ,0.01087698,-0.04083334,-0.14664640,0.05237460,0.00001717,0.38281410,- 0.00322238,-0.00040663,0.00195874,0.00042524,0.00186632,0.00094141,0.0 0042560,-0.00186628,0.00094040,-0.00322156,0.00040506,0.00195868,-0.00 082298,0.00004356,-0.00148122,-0.00082331,-0.00004296,-0.00148180,0.00 003749,-0.00003450,-0.00031009,-0.00053109,0.00030556,-0.00070555,-0.0 0053111,-0.00030558,-0.00070558,0.00003728,0.00003442,-0.00031015,0.00 028751,-0.00016838,-0.00007053,-0.00071732,-0.00011371,0.00026273,0.00 028758,0.00016838,-0.00007055,-0.00071708,0.00011340,0.00026266,0.0161 7514,0.00760777,-0.01582917,0.03763140,0.04023453,-0.09452809,0.009765 48,-0.00002374,0.59894291,-0.09611012,0.02550223,-0.03231796,0.0016167 8,-0.00976073,-0.01008307,0.00107054,0.00489460,0.00113167,0.00195223, -0.02308651,0.00156968,0.00008028,-0.00034151,-0.00140343,-0.03486167, 0.00370485,-0.00735506,-0.00045650,-0.00072991,0.00067870,-0.00094891, 0.00114713,0.00287056,-0.00019630,0.00077579,0.00014067,-0.00341347,-0 .00031411,-0.00299344,0.00016303,0.00049589,-0.00044302,-0.00172043,-0 .00125839,0.00107662,0.00044635,0.00049545,-0.00167158,0.00013347,0.00 091155,0.00016686,-0.06158247,-0.00939179,-0.00602141,-0.02486860,0.01 381669,0.01318668,-0.03857544,0.03848770,0.01618469,0.45812564,0.01690 006,-0.09508234,0.01142836,-0.01033643,0.00921908,0.00069428,-0.000632 85,-0.00598473,0.00058500,-0.01144652,-0.01361786,-0.01111259,-0.00102 016,-0.00032520,0.00026446,-0.00762093,0.00475889,-0.00628787,0.028136 73,-0.01070970,0.02087012,0.00111902,-0.00063744,-0.00146932,0.0014941 2,-0.00030724,0.00080572,0.00061162,0.00102311,0.00058824,-0.00052803, -0.00010566,0.00050601,-0.00279532,-0.00094160,0.00082852,0.00095402,0 .00014780,-0.00011312,0.00089192,-0.00017585,-0.00009494,0.00940313,-0 .14058075,-0.00284723,0.02161124,-0.02542356,-0.00886178,0.02572306,0. 00909503,-0.00760008,-0.02687317,0.47051199,-0.03721215,0.01785736,-0. 10581295,-0.02302637,0.00274542,-0.03230818,0.00136877,0.00033960,-0.0 0093046,-0.00241475,-0.02002709,0.00052524,0.00064647,-0.00016139,0.00 156073,0.00965888,-0.00497838,0.01005096,-0.00134586,0.00045625,-0.001 02441,-0.00073236,-0.00175480,-0.00273156,0.00131824,0.00046069,0.0002 0400,-0.00360692,-0.00150270,-0.00185150,-0.00023353,0.00055280,-0.000 30399,0.00438508,0.00175918,-0.00232827,0.00227180,-0.00049711,-0.0003 1941,0.00001494,0.00020647,-0.00033799,-0.00601981,0.00283347,-0.08370 967,0.01079948,-0.00727168,-0.00209138,0.02223555,-0.01086851,-0.01583 330,-0.02862062,0.08892983,0.57847885,-0.00062334,-0.00036506,-0.00092 728,0.00019427,0.00034791,-0.00035870,-0.00324785,-0.00230553,-0.00188 584,0.00006047,0.00817022,-0.02283263,0.00160986,0.00029830,-0.0016102 7,0.00022870,0.00022753,0.00045480,-0.00001851,0.00006935,0.00013301,0 .00031980,0.00014999,0.00008403,-0.00001948,0.00048684,-0.00085673,0.0 0074564,-0.00026001,0.00068455,-0.00047244,-0.00016270,0.00072230,0.00 006580,-0.00006092,-0.00004334,-0.00022050,0.00006165,0.00004700,0.000 29766,-0.00019432,0.00026113,-0.04440170,-0.00332426,0.00553921,-0.021 12133,-0.01247832,0.03398691,-0.00115503,0.00573946,0.00463621,0.00130 624,-0.00087515,0.00065493,0.06609111,-0.00082665,-0.00379606,-0.00038 273,-0.00003934,0.00008974,-0.00116229,-0.00217829,-0.00025564,-0.0005 6021,-0.00241019,0.00573924,-0.01260614,0.00070136,0.00006330,0.000213 14,-0.00016245,-0.00009272,0.00036672,0.00098196,-0.00045494,0.0006895 9,0.00009699,0.00010014,0.00008010,0.00013548,0.00018069,-0.00038741,0 .00090744,0.00063812,0.00022433,0.00024689,0.00015045,0.00005684,0.000 10909,0.00006326,-0.00011976,0.00005224,-0.00004150,-0.00006453,0.0001 2337,-0.00007005,-0.00008902,-0.00768067,-0.09084336,0.09342258,0.0052 3154,0.00855760,-0.01017646,0.00088776,-0.00382727,-0.00169383,0.00021 268,-0.00851929,0.02699770,0.00689020,0.09304127,-0.00003156,-0.000393 01,0.00010006,-0.00007470,-0.00033989,-0.00034683,-0.00298114,-0.00191 529,-0.00085166,-0.00094928,0.00865095,-0.01948813,0.00132798,0.000147 72,0.00015922,0.00025436,0.00042743,0.00009100,-0.00005283,-0.00000923 ,-0.00000313,0.00027430,0.00011952,0.00011190,-0.00014593,0.00043316,- 0.00063254,0.00054581,-0.00046739,0.00059794,-0.00090583,-0.00010928,0 .00085883,0.00003601,-0.00006869,0.00007065,-0.00014124,0.00007766,0.0 0022793,-0.00003148,-0.00023084,0.00050405,0.00865661,0.09264081,-0.26 661909,0.01521027,0.00291933,-0.00689657,-0.00122939,-0.00418955,-0.00 182820,-0.00057720,-0.00275935,0.00317863,-0.01838043,-0.09586899,0.28 873174,0.00029511,0.00020234,0.00033765,-0.00041386,0.00054317,-0.0001 6126,-0.00041369,-0.00054314,-0.00016140,0.00029518,-0.00020239,0.0003 3764,-0.00010486,0.00003021,0.00002338,-0.00010486,-0.00003020,0.00002 335,-0.00001391,-0.00003041,-0.00006874,-0.00014812,0.00004977,-0.0001 1269,-0.00014810,-0.00004976,-0.00011268,-0.00001392,0.00003042,-0.000 06875,0.00004293,-0.00000154,-0.00009475,-0.00003775,-0.00000460,-0.00 001946,0.00004293,0.00000156,-0.00009476,-0.00003774,0.00000459,-0.000 01947,0.00148727,-0.00053170,0.00066636,0.00303682,-0.00815840,0.02161 991,-0.06820548,0.00000349,-0.04437875,0.00148801,0.00053206,0.0006669 0,-0.00079676,0.00014431,0.00038336,0.06419860,0.00031450,0.00016254,0 .00040400,0.00024195,-0.00008450,-0.00046077,-0.00024172,-0.00008497,0 .00046079,-0.00031461,0.00016259,-0.00040387,-0.00005106,-0.00014548,- 0.00014466,0.00005104,-0.00014552,0.00014455,-0.00008607,0.00006465,-0 .00006547,0.00005181,0.00000991,0.00013351,-0.00005188,0.00000992,-0.0 0013357,0.00008605,0.00006465,0.00006545,0.00007244,0.00003596,-0.0000 4174,0.00006748,0.00007224,-0.00002471,-0.00007240,0.00003595,0.000041 71,-0.00006753,0.00007224,0.00002474,0.00639088,-0.00233704,0.00216663 ,-0.01077803,-0.01095347,0.03391977,0.00000248,-0.04500536,0.00002469, -0.00638961,-0.00233714,-0.00216708,-0.00173415,0.00059591,0.00083759, -0.00000334,0.06359445,0.00053679,0.00010886,-0.00022393,-0.00120016,- 0.00112080,-0.00023216,-0.00120035,0.00112069,-0.00023181,0.00053675,- 0.00010871,-0.00022405,0.00011090,-0.00002210,0.00033703,0.00011091,0. 00002201,0.00033707,0.00003003,0.00000428,0.00011003,0.00021903,-0.000 04505,0.00023267,0.00021902,0.00004503,0.00023265,0.00003005,-0.000004 28,0.00011004,-0.00014894,0.00001260,0.00007177,0.00016051,0.00002810, -0.00004033,-0.00014896,-0.00001263,0.00007178,0.00016050,-0.00002805, -0.00004033,-0.00350871,0.00077411,-0.00005986,0.00736185,0.01361379,- 0.01134018,-0.03559951,0.00002525,-0.29012868,-0.00351001,-0.00077509, -0.00006061,0.00080680,-0.00003658,-0.00026377,0.03017133,-0.00002692, 0.32051922,-0.00061281,-0.00027828,0.00076722,0.00000315,-0.00016998,0 .00001298,0.00000311,0.00016997,0.00001299,-0.00061268,0.00027793,0.00 076714,-0.00022817,-0.00003323,-0.00027067,-0.00022823,0.00003330,-0.0 0027073,0.00002166,0.00004585,-0.00001361,-0.00000748,0.00002397,-0.00 005790,-0.00000748,-0.00002397,-0.00005790,0.00002165,-0.00004585,-0.0 0001363,0.00002581,-0.00002024,0.00003366,-0.00014596,-0.00004849,0.00 002192,0.00002582,0.00002024,0.00003366,-0.00014593,0.00004845,0.00002 192,0.00059387,-0.00167994,-0.00262729,-0.01363222,-0.00901364,0.00515 820,-0.28212265,-0.00000688,-0.07320849,0.00059361,0.00168124,-0.00262 739,-0.00018788,-0.00014790,0.00013796,-0.00268521,-0.00000023,-0.0033 1099,0.31315369,0.00127752,0.00074027,-0.00103012,-0.00017917,0.000052 05,-0.00027402,0.00017932,0.00005187,0.00027409,-0.00127785,0.00073992 ,0.00103051,-0.00044024,-0.00033053,-0.00050639,0.00044019,-0.00033059 ,0.00050621,-0.00010778,0.00006297,-0.00007818,-0.00001451,0.00005027, 0.00005016,0.00001447,0.00005027,-0.00005018,0.00010778,0.00006296,0.0 0007818,0.00006432,0.00001356,-0.00003226,0.00025475,0.00013313,-0.000 07455,-0.00006430,0.00001356,0.00003226,-0.00025481,0.00013310,0.00007 460,-0.00023084,-0.00488455,-0.00361626,-0.03351605,-0.00394758,0.0037 0949,-0.00000575,-0.04965034,-0.00000071,0.00023116,-0.00488478,0.0036 1485,-0.00032552,0.00001617,0.00007184,0.00000288,0.00655648,0.0000013 7,0.00000861,0.05927614,0.00070253,0.00005974,-0.00055801,-0.00071330, -0.00073223,-0.00021637,-0.00071336,0.00073220,-0.00021615,0.00070225, -0.00005935,-0.00055779,0.00029351,-0.00003641,0.00027853,0.00029360,0 .00003631,0.00027865,-0.00001771,0.00002416,0.00004627,0.00013345,-0.0 0004346,0.00011605,0.00013345,0.00004347,0.00011605,-0.00001768,-0.000 02416,0.00004628,-0.00007524,0.00002907,0.00006178,0.00013178,0.000051 16,-0.00004814,-0.00007525,-0.00002909,0.00006178,0.00013173,-0.000051 10,-0.00004813,0.00175262,0.00145802,-0.00007038,0.01948975,0.00272418 ,0.00618212,-0.08316641,-0.00000136,-0.08560885,0.00175286,-0.00145887 ,-0.00006989,0.00025904,0.00001333,-0.00006465,-0.03094664,-0.00000043 ,-0.00756174,0.07019225,0.00000203,0.08171658,0.00006120,-0.00816579,- 0.02283615,-0.00324844,0.00230557,-0.00188538,0.00019431,-0.00034782,- 0.00035893,-0.00062350,0.00036569,-0.00092725,0.00022869,-0.00022758,0 .00045480,0.00160997,-0.00029772,-0.00161027,0.00074573,0.00025987,0.0 0068463,-0.00001940,-0.00048667,-0.00085689,0.00031984,-0.00014998,0.0 0008401,-0.00001837,-0.00006932,0.00013309,-0.00022050,-0.00006168,0.0 0004698,0.00029765,0.00019431,0.00026117,-0.00047237,0.00016244,0.0007 2238,0.00006581,0.00006093,-0.00004334,0.00130618,0.00087632,0.0006586 4,0.00079817,0.00056367,-0.00124470,-0.00115415,-0.00574016,0.00463470 ,-0.04440308,0.00332876,0.00555161,0.00054664,-0.00020749,-0.00012978, -0.00079696,0.00173379,0.00080718,-0.00018794,0.00032543,0.00025912,0. 06609272,0.00240969,0.00573760,0.01260890,0.00217858,-0.00025562,0.000 56009,0.00003937,0.00008936,0.00116235,0.00082708,-0.00379609,0.000381 73,0.00016242,-0.00009253,-0.00036669,-0.00070149,0.00006328,-0.000213 36,-0.00090755,0.00063798,-0.00022423,-0.00013547,0.00018062,0.0003874 9,-0.00009702,0.00010016,-0.00008009,-0.00098190,-0.00045492,-0.000689 68,-0.00005224,-0.00004150,0.00006448,-0.00012331,-0.00007012,0.000088 93,-0.00024673,0.00015041,-0.00005689,-0.00010909,0.00006321,0.0001197 5,-0.00021137,-0.00851370,-0.02700026,0.00306895,-0.00204449,-0.001475 05,-0.00088713,-0.00382945,0.00169398,0.00768459,-0.09079994,-0.093382 13,0.00020751,0.00071017,0.00039039,-0.00014458,0.00059630,0.00003688, 0.00014784,0.00001625,-0.00001328,-0.00688930,0.09299613,-0.00094762,- 0.00864534,-0.01948718,-0.00298090,0.00191503,-0.00085110,-0.00007473, 0.00033997,-0.00034648,-0.00003142,0.00039214,0.00010024,0.00025446,-0 .00042743,0.00009083,0.00132783,-0.00014755,0.00015914,0.00054555,0.00 046746,0.00059799,-0.00014590,-0.00043299,-0.00063255,0.00027430,-0.00 011949,0.00011186,-0.00005305,0.00000912,-0.00000329,-0.00014125,-0.00 007775,0.00022793,-0.00003154,0.00023071,0.00050412,-0.00090589,0.0001 0899,0.00085887,0.00003598,0.00006869,0.00007070,-0.00057761,0.0027566 4,0.00317316,-0.00119523,0.00036403,0.00096699,-0.00123015,0.00418894, -0.00182689,0.00866998,-0.09259994,-0.26666121,-0.00012968,-0.00039056 ,0.00139537,0.00038344,-0.00083735,-0.00026395,0.00013801,-0.00007180, -0.00006467,-0.01839404,0.09582232,0.28877511,-0.03832070,-0.01238381, 0.01069750,0.00055451,0.00278147,0.00435892,0.00116002,-0.00116965,-0. 00030202,0.00134604,-0.00236367,0.00018837,0.00100878,0.00164627,0.000 54454,-0.00494063,0.00470847,-0.00718327,0.00245414,0.00019143,0.00081 663,-0.00009713,-0.00032810,-0.00091444,-0.00038753,-0.00046360,-0.000 31210,-0.00092546,-0.00058821,-0.00072313,0.00000813,-0.00025609,0.000 13750,-0.00271005,-0.00143097,0.00162441,0.00102472,-0.00007142,-0.000 05769,0.00023422,-0.00049154,-0.00024664,-0.02486408,-0.02161366,0.010 79370,0.01138737,0.01272692,-0.00518285,-0.11156971,0.04082936,0.03764 577,-0.15983921,-0.05025842,0.04626709,0.00079863,-0.00306832,-0.00119 588,0.00303437,0.01077821,0.00736600,-0.01363774,0.03351039,0.01949765 ,-0.02112218,-0.00523884,0.01520949,0.35540349,0.00673170,0.00690471,- 0.00672321,0.00026506,-0.00025662,-0.00140502,-0.00018522,0.00016867,0 .00139047,0.00061137,-0.00320378,0.00110564,0.00044303,-0.00037595,-0. 00090340,0.00275946,-0.00079603,0.00282667,-0.00149640,0.00157613,-0.0 0124616,-0.00017154,0.00021053,-0.00007854,0.00017633,0.00032461,-0.00 011802,-0.00089128,0.00023812,-0.00085940,0.00019833,0.00014082,-0.000 14748,0.00110831,0.00078690,-0.00007133,-0.00041905,0.00012614,0.00050 074,-0.00044057,0.00035619,0.00010674,-0.01381951,-0.02543179,0.007268 00,-0.01271511,-0.06978810,0.00095055,0.01643564,-0.14661805,-0.040241 27,-0.02021457,-0.09432282,-0.00414275,-0.00056300,-0.00204523,-0.0003 6488,0.00815528,-0.01094032,-0.01361274,0.00901123,-0.00394061,-0.0027 2391,0.01246673,0.00855692,-0.00291385,-0.00744622,0.33832956,-0.00613 738,-0.00347744,0.01055648,0.00021113,-0.00153881,0.00149155,-0.000058 39,0.00117196,-0.00002783,-0.00074346,0.00163796,-0.00071984,-0.000052 38,-0.00019854,-0.00036742,-0.00182204,0.00065328,-0.00061317,0.000307 87,-0.00044207,0.00022729,0.00027542,0.00014645,0.00095597,0.00023439, 0.00015049,0.00023235,0.00067303,0.00018222,0.00050030,-0.00010220,-0. 00000640,0.00011995,-0.00026491,0.00002362,0.00056674,-0.00073541,0.00 015007,0.00044760,0.00002071,0.00012755,0.00009210,0.01318242,0.008858 33,-0.00208774,-0.00518564,-0.00097003,0.01359994,0.03212844,-0.052382 04,-0.09454888,0.04756784,0.01047963,-0.07762364,-0.00124503,0.0014742 0,0.00096724,0.02162601,-0.03391686,-0.01135086,0.00516071,-0.00371110 ,0.00618068,0.03398843,0.01018435,-0.00689498,-0.13902954,0.06140317,0 .15829616||0.00000241,0.00002401,0.00005750,0.00000099,-0.00004254,-0. 00002090,0.00000099,0.00004250,-0.00002092,0.00000226,-0.00002396,0.00 005755,-0.00001144,-0.00003118,-0.00001104,-0.00001149,0.00003120,-0.0 0001096,0.00000229,-0.00001473,-0.00000521,0.00000117,0.00001059,-0.00 000527,0.00000117,-0.00001060,-0.00000527,0.00000230,0.00001473,-0.000 00521,0.00000309,0.00000255,-0.00000437,0.00000950,-0.00000307,0.00000 337,0.00000309,-0.00000255,-0.00000436,0.00000951,0.00000307,0.0000033 5,-0.00005440,0.00008058,0.00001417,0.00004449,0.00001196,-0.00004320, -0.00000587,0.00000003,0.00006133,-0.00005445,-0.00008061,0.00001407,- 0.00000794,0.00000659,-0.00000484,0.00001046,0.,0.00000260,0.00001531, 0.,-0.00002435,-0.00000794,-0.00000658,-0.00000486,0.00004449,-0.00001 199,-0.00004319|||@ AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS) Job cpu time: 0 days 0 hours 10 minutes 20.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 11:11:26 2017.